============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 64 rings ring int. center anis. iso. PHE 14 1.000 79.601 -24.576 -95.860 -99.200 -91.000 PHE 42 1.000 87.198 -14.923-100.811 -99.200 -91.000 TYR 51 0.840 83.765 -23.600-111.166 -99.200 -91.000 TYR 56 0.840 86.729 -21.182-102.336 -99.200 -91.000 PHE 62 1.000 73.696 -23.140 -97.383 -99.200 -91.000 PHE 64 1.000 73.564 -12.254 -94.210 -99.200 -91.000 HIS 68 0.900 78.424 -17.391 -87.371 -99.200 -91.000 PHE 72 1.000 85.568 -13.731 -94.994 -99.200 -91.000 HIS 74 0.900 80.436 -7.336 -97.253 -99.200 -91.000 TYR 86 0.840 73.130 -14.737-115.737 -99.200 -91.000 TYR 93 0.840 75.412 -6.387-110.304 -99.200 -91.000 PHE 95 1.000 78.881 -11.573-100.269 -99.200 -91.000 PHE 125 1.000 77.106 -8.197-119.170 -99.200 -91.000 HIS 131 0.900 65.935 -7.450-112.069 -99.200 -91.000 PHE 145 1.000 73.616 4.215-110.343 -99.200 -91.000 TYR 174 0.840 56.794 8.995-106.506 -99.200 -91.000 TRP 186 1.040 60.828 11.289-116.718 -99.200 -91.000 TRP6 186 1.020 59.368 10.554-115.008 -99.200 -91.000 HIS 192 0.900 52.786 5.961-126.919 -99.200 -91.000 HIS 198 0.900 56.653 -7.781-122.822 -99.200 -91.000 PHE 220 1.000 51.961 10.323-113.949 -99.200 -91.000 TYR 245 0.840 52.068 -11.369-120.874 -99.200 -91.000 TYR 247 0.840 47.110 -18.727-113.777 -99.200 -91.000 TYR 248 0.840 45.930 -23.108-114.793 -99.200 -91.000 PHE 249 1.000 41.065 -22.920-120.829 -99.200 -91.000 TRP 254 1.040 48.275 -11.969-111.370 -99.200 -91.000 TRP6 254 1.020 48.267 -14.096-112.397 -99.200 -91.000 TYR 266 0.840 43.659 9.500-112.712 -99.200 -91.000 HIS 300 0.900 38.091 -20.408-115.564 -99.200 -91.000 PHE 309 1.000 35.401 -10.919-104.537 -99.200 -91.000 HIS 317 0.900 37.141 5.116-106.255 -99.200 -91.000 HIS 318 0.900 34.602 5.287-111.386 -99.200 -91.000 PHE 335 1.000 31.855 -14.535-106.377 -99.200 -91.000 HIS 338 0.900 28.394 -21.421-106.536 -99.200 -91.000 TYR 345 0.840 37.699 -12.310 -94.941 -99.200 -91.000 PHE 359 1.000 23.382 7.871-106.616 -99.200 -91.000 HIS 361 0.900 17.834 1.550-107.087 -99.200 -91.000 HIS 367 0.900 21.890 -10.422-102.189 -99.200 -91.000 TYR 392 0.840 26.549 -1.558 -85.969 -99.200 -91.000 TYR 410 0.840 30.049 -14.152 -83.991 -99.200 -91.000 TYR 416 0.840 35.259 -15.265 -72.549 -99.200 -91.000 TYR 433 0.840 17.918 0.730 -87.236 -99.200 -91.000 TYR 437 0.840 10.921 1.854 -77.554 -99.200 -91.000 TRP 439 1.040 13.161 -6.995 -80.016 -99.200 -91.000 TRP6 439 1.020 14.236 -5.183 -81.062 -99.200 -91.000 TYR 440 0.840 16.082 -0.619 -75.135 -99.200 -91.000 TYR 454 0.840 32.836 -9.759 -71.708 -99.200 -91.000 TRP 460 1.040 24.263 -0.865 -65.824 -99.200 -91.000 TRP6 460 1.020 23.237 0.174 -63.974 -99.200 -91.000 TYR 461 0.840 24.529 4.487 -65.634 -99.200 -91.000 TYR 476 0.840 8.115 -7.578 -71.332 -99.200 -91.000 PHE 482 1.000 9.329 -11.833 -58.738 -99.200 -91.000 HIS 491 0.900 27.942 -9.448 -64.721 -99.200 -91.000 TYR 500 0.840 16.004 3.482 -60.875 -99.200 -91.000 PHE 505 1.000 8.794 2.236 -63.416 -99.200 -91.000 PHE 521 1.000 13.369 -6.727 -47.559 -99.200 -91.000 HIS 525 0.900 18.485 -8.335 -47.014 -99.200 -91.000 PHE 528 1.000 22.489 -4.994 -49.058 -99.200 -91.000 HIS 529 0.900 24.427 -8.748 -46.041 -99.200 -91.000 TYR 543 0.840 16.883 -3.622 -49.268 -99.200 -91.000 PHE 546 1.000 10.334 -2.939 -52.768 -99.200 -91.000 PHE 550 1.000 5.089 -2.624 -52.509 -99.200 -91.000 TYR 581 0.840 17.540 5.598 -48.443 -99.200 -91.000 PHE 603 1.000 17.369 9.411 -66.110 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jktA1 ALA 3 HA -0.01 -0.10 0.22 -0.75 4.34 3.70 2jktA1 ALA 3 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 2jktA1 VAL 4 H -0.01 0.08 0.14 -0.55 8.24 7.89 2jktA1 VAL 4 HA -0.00 0.16 0.88 -0.75 4.13 4.41 2jktA1 VAL 4 HB -0.01 0.05 0.07 -0.04 2.12 2.19 2jktA1 VAL 4 HG13 -0.01 -0.02 0.10 -0.04 0.97 1.00 2jktA1 VAL 4 HG23 -0.01 0.00 -0.02 -0.04 0.95 0.88 2jktA1 SER 5 H -0.00 0.04 0.12 -0.55 8.46 8.08 2jktA1 SER 5 HA 0.00 0.15 0.44 -0.75 4.49 4.33 2jktA1 SER 5 HB2 0.00 0.06 0.10 -0.04 3.95 4.07 2jktA1 SER 5 HB3 0.01 -0.03 0.06 -0.04 3.93 3.92 2jktA1 LYS 6 H 0.01 0.17 0.05 -0.55 8.42 8.09 2jktA1 LYS 6 HA 0.01 0.12 0.76 -0.75 4.32 4.46 2jktA1 LYS 6 HB2 0.01 -0.00 0.02 -0.04 1.87 1.86 2jktA1 LYS 6 HB3 0.00 0.09 -0.01 -0.04 1.79 1.83 2jktA1 LYS 6 HG2 0.00 -0.10 -0.17 -0.04 1.46 1.16 2jktA1 LYS 6 HG3 0.01 -0.02 0.10 -0.04 1.46 1.51 2jktA1 LYS 6 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.62 2jktA1 LYS 6 HD3 0.00 0.05 -0.06 -0.04 1.68 1.63 2jktA1 LYS 6 HE2 0.00 0.08 -0.04 -0.04 2.99 2.99 2jktA1 LYS 6 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.91 2jktA1 GLY 7 H 0.03 0.17 0.09 -0.55 8.43 8.18 2jktA1 GLY 7 HA2 0.03 0.18 0.89 -0.51 4.01 4.61 2jktA1 GLY 7 HA3 0.04 -0.03 0.30 -0.51 4.01 3.81 2jktA1 ASP 8 H 0.05 0.25 0.16 -0.55 8.40 8.30 2jktA1 ASP 8 HA 0.05 -0.02 0.30 -0.75 4.63 4.21 2jktA1 ASP 8 HB2 0.05 0.41 0.44 -0.04 2.71 3.57 2jktA1 ASP 8 HB3 0.03 0.00 -0.12 -0.04 2.70 2.58 2jktA1 GLY 9 H 0.02 0.19 0.14 -0.55 8.43 8.23 2jktA1 GLY 9 HA2 0.02 0.06 0.34 -0.51 4.01 3.92 2jktA1 GLY 9 HA3 0.04 0.18 0.63 -0.51 4.01 4.35 2jktA1 MET 10 H 0.02 0.18 -0.01 -0.55 8.47 8.11 2jktA1 MET 10 HA 0.07 0.07 0.51 -0.75 4.52 4.42 2jktA1 MET 10 HB2 -0.08 0.05 -0.48 -0.04 2.15 1.59 2jktA1 MET 10 HB3 -0.08 -0.06 0.15 -0.04 2.03 2.00 2jktA1 MET 10 HG2 -0.21 -0.06 0.03 -0.04 2.63 2.34 2jktA1 MET 10 HG3 -0.37 0.01 0.13 -0.04 2.56 2.29 2jktA1 MET 10 HE3 -0.09 0.01 -0.06 -0.04 2.10 1.91 2jktA1 ARG 11 H 0.07 0.23 0.09 -0.55 8.46 8.29 2jktA1 ARG 11 HA 0.00 0.07 0.28 -0.75 4.34 3.94 2jktA1 ARG 11 HB2 0.02 0.05 0.13 -0.04 1.90 2.06 2jktA1 ARG 11 HB3 0.03 -0.03 0.13 -0.04 1.80 1.89 2jktA1 ARG 11 HG2 0.00 0.02 -0.21 -0.04 1.67 1.45 2jktA1 ARG 11 HG3 0.00 0.00 -0.02 -0.04 1.67 1.62 2jktA1 ARG 11 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 2jktA1 ARG 11 HD3 0.01 0.02 -0.02 -0.04 3.22 3.18 2jktA1 GLY 12 H -0.01 0.09 -0.13 -0.55 8.43 7.84 2jktA1 GLY 12 HA2 -0.03 0.07 0.30 -0.51 4.01 3.85 2jktA1 GLY 12 HA3 -0.08 0.08 0.26 -0.51 4.01 3.75 2jktA1 LEU 13 H -0.06 0.27 -0.25 -0.55 8.37 7.79 2jktA1 LEU 13 HA -0.02 0.08 0.48 -0.75 4.35 4.14 2jktA1 LEU 13 HB2 -0.07 -0.03 0.10 -0.04 1.64 1.60 2jktA1 LEU 13 HB3 -0.06 0.01 0.13 -0.04 1.64 1.68 2jktA1 LEU 13 HG -0.16 0.01 -0.15 -0.04 1.64 1.30 2jktA1 LEU 13 HD13 -0.00 0.02 -0.15 -0.04 0.93 0.76 2jktA1 LEU 13 HD23 -0.02 0.00 -0.07 -0.04 0.89 0.76 2jktA1 ALA 14 H -0.04 0.24 -0.01 -0.55 8.40 8.04 2jktA1 ALA 14 HA -0.08 0.04 0.31 -0.75 4.34 3.86 2jktA1 ALA 14 HB3 -0.02 0.02 0.08 -0.04 1.41 1.44 2jktA1 VAL 15 H -0.01 0.50 -0.39 -0.55 8.24 7.79 2jktA1 VAL 15 HA -0.00 0.04 0.62 -0.75 4.13 4.03 2jktA1 VAL 15 HB 0.01 0.09 0.10 -0.04 2.12 2.28 2jktA1 VAL 15 HG13 0.03 -0.00 -0.14 -0.04 0.97 0.82 2jktA1 VAL 15 HG23 0.00 0.02 -0.07 -0.04 0.95 0.86 2jktA1 PHE 16 H 0.10 0.67 0.13 -0.55 8.34 8.68 2jktA1 PHE 16 HA -0.05 -0.01 0.42 -0.75 4.62 4.22 2jktA1 PHE 16 HB2 -0.07 -0.01 0.18 -0.04 3.15 3.21 2jktA1 PHE 16 HB3 -0.17 0.07 0.18 -0.04 3.06 3.10 2jktA1 PHE 16 HD2 -0.05 -0.03 0.06 -0.04 7.28 7.22 2jktA1 PHE 16 HE2 0.10 0.08 -0.05 -0.04 7.38 7.46 2jktA1 PHE 16 HZ 0.10 -0.02 0.02 -0.04 7.32 7.37 2jktA1 ILE 17 H -0.15 0.38 -0.53 -0.55 8.25 7.39 2jktA1 ILE 17 HA -0.45 0.11 0.57 -0.75 4.18 3.65 2jktA1 ILE 17 HB -0.18 0.08 0.10 -0.04 1.89 1.84 2jktA1 ILE 17 HG12 -1.35 0.02 -0.07 -0.04 1.49 0.06 2jktA1 ILE 17 HG13 -0.58 0.11 -0.11 -0.04 1.21 0.58 2jktA1 ILE 17 HG23 -0.07 -0.00 -0.13 -0.04 0.93 0.69 2jktA1 ILE 17 HD13 -0.24 -0.02 -0.10 -0.04 0.88 0.47 2jktA1 SER 18 H -0.07 0.55 0.09 -0.55 8.46 8.49 2jktA1 SER 18 HA -0.03 0.04 0.37 -0.75 4.49 4.12 2jktA1 SER 18 HB2 -0.02 0.05 0.25 -0.04 3.95 4.19 2jktA1 SER 18 HB3 -0.01 -0.03 0.00 -0.04 3.93 3.85 2jktA1 ASP 19 H -0.01 0.67 -0.08 -0.55 8.40 8.44 2jktA1 ASP 19 HA 0.01 -0.01 0.45 -0.75 4.63 4.34 2jktA1 ASP 19 HB2 0.08 0.11 0.01 -0.04 2.71 2.87 2jktA1 ASP 19 HB3 0.06 -0.07 0.01 -0.04 2.70 2.66 2jktA1 ILE 20 H -0.08 0.25 -0.71 -0.55 8.25 7.15 2jktA1 ILE 20 HA -0.03 0.03 0.58 -0.75 4.18 4.01 2jktA1 ILE 20 HB -0.34 0.47 0.23 -0.04 1.89 2.21 2jktA1 ILE 20 HG12 -0.04 -0.07 0.06 -0.04 1.49 1.40 2jktA1 ILE 20 HG13 -0.06 -0.08 -0.03 -0.04 1.21 1.00 2jktA1 ILE 20 HG23 -0.05 -0.00 -0.05 -0.04 0.93 0.79 2jktA1 ILE 20 HD13 -0.26 0.00 -0.03 -0.04 0.88 0.54 2jktA1 ARG 21 H -0.05 1.03 0.24 -0.55 8.46 9.13 2jktA1 ARG 21 HA -0.00 0.03 0.46 -0.75 4.34 4.07 2jktA1 ARG 21 HB2 -0.01 -0.00 0.04 -0.04 1.90 1.88 2jktA1 ARG 21 HB3 -0.00 -0.03 0.09 -0.04 1.80 1.82 2jktA1 ARG 21 HG2 0.03 -0.02 0.01 -0.04 1.67 1.66 2jktA1 ARG 21 HG3 0.02 -0.06 0.00 -0.04 1.67 1.59 2jktA1 ARG 21 HD2 0.03 0.05 -0.00 -0.04 3.22 3.25 2jktA1 ARG 21 HD3 0.09 -0.02 -0.01 -0.04 3.22 3.25 2jktA1 ASN 22 H -0.02 -0.02 -1.12 -0.55 8.53 6.83 2jktA1 ASN 22 HA -0.00 0.04 0.53 -0.75 4.76 4.57 2jktA1 ASN 22 HB2 -0.00 0.29 0.11 -0.04 2.88 3.24 2jktA1 ASN 22 HB3 0.00 -0.49 0.25 -0.04 2.79 2.51 2jktA1 ASN 22 HD21 0.00 -0.04 -0.01 -0.04 7.03 6.94 2jktA1 ASN 22 HD22 0.01 -0.03 0.06 -0.04 7.74 7.73 2jktA1 CYS 23 H 0.00 0.09 0.08 -0.55 8.50 8.13 2jktA1 CYS 23 HA 0.01 -0.13 0.45 -0.75 4.58 4.15 2jktA1 CYS 23 HB2 -0.00 0.38 -0.22 -0.04 2.97 3.09 2jktA1 CYS 23 HB3 0.00 -0.19 0.13 -0.04 2.97 2.86 2jktA1 LYS 24 H 0.00 0.08 0.13 -0.55 8.42 8.08 2jktA1 LYS 24 HA 0.00 0.20 0.49 -0.75 4.32 4.25 2jktA1 LYS 24 HB2 0.00 -0.06 0.13 -0.04 1.87 1.90 2jktA1 LYS 24 HB3 0.00 0.03 0.22 -0.04 1.79 2.00 2jktA1 LYS 24 HG2 0.00 -0.04 0.03 -0.04 1.46 1.41 2jktA1 LYS 24 HG3 0.00 -0.00 0.06 -0.04 1.46 1.48 2jktA1 LYS 24 HD2 0.00 -0.01 0.05 -0.04 1.69 1.70 2jktA1 LYS 24 HD3 0.00 0.07 0.01 -0.04 1.68 1.72 2jktA1 LYS 24 HE2 0.00 0.02 -0.01 -0.04 2.99 2.97 2jktA1 LYS 24 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2jktA1 SER 25 H -0.00 0.31 -0.79 -0.55 8.46 7.43 2jktA1 SER 25 HA -0.00 0.19 0.41 -0.75 4.49 4.34 2jktA1 SER 25 HB2 -0.00 0.04 0.20 -0.04 3.95 4.15 2jktA1 SER 25 HB3 0.00 0.30 -0.21 -0.04 3.93 3.98 2jktA1 LYS 26 H -0.00 0.24 0.14 -0.55 8.42 8.25 2jktA1 LYS 26 HA -0.01 0.24 0.81 -0.75 4.32 4.60 2jktA1 LYS 26 HB2 -0.01 0.05 0.12 -0.04 1.87 1.99 2jktA1 LYS 26 HB3 -0.01 0.01 0.12 -0.04 1.79 1.87 2jktA1 LYS 26 HG2 -0.01 0.02 0.09 -0.04 1.46 1.53 2jktA1 LYS 26 HG3 -0.01 -0.03 0.20 -0.04 1.46 1.59 2jktA1 LYS 26 HD2 -0.02 0.03 0.08 -0.04 1.69 1.74 2jktA1 LYS 26 HD3 -0.01 0.01 0.05 -0.04 1.68 1.69 2jktA1 LYS 26 HE2 -0.02 -0.01 0.04 -0.04 2.99 2.97 2jktA1 LYS 26 HE3 -0.02 -0.00 0.04 -0.04 2.99 2.97 2jktA1 GLU 27 H -0.00 -0.15 -0.32 -0.55 8.60 7.59 2jktA1 GLU 27 HA -0.00 0.22 0.74 -0.75 4.29 4.50 2jktA1 GLU 27 HB2 0.00 0.07 -0.14 -0.04 2.09 1.99 2jktA1 GLU 27 HB3 0.00 0.01 -0.03 -0.04 1.99 1.93 2jktA1 GLU 27 HG2 0.00 -0.02 0.13 -0.04 2.34 2.41 2jktA1 GLU 27 HG3 0.00 0.06 0.02 -0.04 2.34 2.39 2jktA1 ALA 28 H 0.00 -0.01 -0.03 -0.55 8.40 7.82 2jktA1 ALA 28 HA 0.01 0.16 0.72 -0.75 4.34 4.48 2jktA1 ALA 28 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 2jktA1 GLU 29 H 0.00 0.23 -0.07 -0.55 8.60 8.22 2jktA1 GLU 29 HA 0.01 0.15 0.47 -0.75 4.29 4.17 2jktA1 GLU 29 HB2 -0.01 0.22 0.13 -0.04 2.09 2.40 2jktA1 GLU 29 HB3 -0.01 -0.11 -0.06 -0.04 1.99 1.76 2jktA1 GLU 29 HG2 -0.02 -0.04 -0.29 -0.04 2.34 1.95 2jktA1 GLU 29 HG3 -0.02 0.05 -0.02 -0.04 2.34 2.32 2jktA1 ILE 30 H -0.01 -0.02 -0.64 -0.55 8.25 7.04 2jktA1 ILE 30 HA -0.06 0.10 0.28 -0.75 4.18 3.75 2jktA1 ILE 30 HB -0.01 0.15 0.04 -0.04 1.89 2.03 2jktA1 ILE 30 HG12 -0.02 0.02 -0.02 -0.04 1.49 1.43 2jktA1 ILE 30 HG13 -0.01 -0.11 -0.06 -0.04 1.21 0.99 2jktA1 ILE 30 HG23 -0.04 -0.00 0.02 -0.04 0.93 0.87 2jktA1 ILE 30 HD13 -0.00 0.01 0.12 -0.04 0.88 0.97 2jktA1 LYS 31 H 0.01 0.12 -0.51 -0.55 8.42 7.48 2jktA1 LYS 31 HA 0.01 0.08 0.58 -0.75 4.32 4.24 2jktA1 LYS 31 HB2 0.01 0.06 0.15 -0.04 1.87 2.05 2jktA1 LYS 31 HB3 0.02 0.03 0.23 -0.04 1.79 2.03 2jktA1 LYS 31 HG2 0.02 -0.01 -0.23 -0.04 1.46 1.20 2jktA1 LYS 31 HG3 0.01 -0.01 0.02 -0.04 1.46 1.45 2jktA1 LYS 31 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 2jktA1 LYS 31 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2jktA1 LYS 31 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.92 2jktA1 LYS 31 HE3 0.01 0.00 -0.03 -0.04 2.99 2.94 2jktA1 ARG 32 H 0.04 0.73 0.04 -0.55 8.46 8.73 2jktA1 ARG 32 HA 0.08 -0.00 0.34 -0.75 4.34 3.99 2jktA1 ARG 32 HB2 0.07 0.13 0.13 -0.04 1.90 2.19 2jktA1 ARG 32 HB3 0.15 0.08 -0.03 -0.04 1.80 1.95 2jktA1 ARG 32 HG2 0.08 -0.04 0.03 -0.04 1.67 1.70 2jktA1 ARG 32 HG3 0.11 0.06 -0.06 -0.04 1.67 1.73 2jktA1 ARG 32 HD2 0.37 0.03 -0.02 -0.04 3.22 3.57 2jktA1 ARG 32 HD3 0.12 -0.08 0.11 -0.04 3.22 3.32 2jktA1 ILE 33 H 0.08 0.33 -0.55 -0.55 8.25 7.56 2jktA1 ILE 33 HA 0.32 0.05 0.56 -0.75 4.18 4.35 2jktA1 ILE 33 HB -0.02 0.14 0.10 -0.04 1.89 2.07 2jktA1 ILE 33 HG12 0.01 0.03 0.00 -0.04 1.49 1.50 2jktA1 ILE 33 HG13 0.19 -0.05 0.05 -0.04 1.21 1.36 2jktA1 ILE 33 HG23 -0.09 -0.01 -0.14 -0.04 0.93 0.65 2jktA1 ILE 33 HD13 0.21 0.06 -0.02 -0.04 0.88 1.09 2jktA1 ASN 34 H 0.02 0.42 -0.05 -0.55 8.53 8.37 2jktA1 ASN 34 HA 0.06 -0.01 0.34 -0.75 4.76 4.40 2jktA1 ASN 34 HB2 0.02 0.15 0.13 -0.04 2.88 3.14 2jktA1 ASN 34 HB3 0.03 -0.04 0.10 -0.04 2.79 2.83 2jktA1 ASN 34 HD21 0.00 -0.04 0.05 -0.04 7.03 7.01 2jktA1 ASN 34 HD22 0.01 -0.03 0.09 -0.04 7.74 7.76 2jktA1 LYS 35 H 0.04 0.22 -0.79 -0.55 8.42 7.33 2jktA1 LYS 35 HA 0.00 0.10 0.56 -0.75 4.32 4.23 2jktA1 LYS 35 HB2 0.03 0.12 0.07 -0.04 1.87 2.04 2jktA1 LYS 35 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 2jktA1 LYS 35 HG2 0.02 -0.04 -0.11 -0.04 1.46 1.29 2jktA1 LYS 35 HG3 0.03 0.47 -0.06 -0.04 1.46 1.86 2jktA1 LYS 35 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.60 2jktA1 LYS 35 HD3 0.02 -0.02 -0.08 -0.04 1.68 1.55 2jktA1 LYS 35 HE2 0.03 -0.07 -0.39 -0.04 2.99 2.52 2jktA1 LYS 35 HE3 0.04 0.01 -0.06 -0.04 2.99 2.95 2jktA1 GLU 36 H -0.02 0.48 0.06 -0.55 8.60 8.57 2jktA1 GLU 36 HA -0.14 0.08 0.77 -0.75 4.29 4.24 2jktA1 GLU 36 HB2 -0.50 0.09 0.18 -0.04 2.09 1.82 2jktA1 GLU 36 HB3 -0.54 0.07 0.16 -0.04 1.99 1.63 2jktA1 GLU 36 HG2 -1.60 0.02 0.02 -0.04 2.34 0.74 2jktA1 GLU 36 HG3 -0.42 -0.07 -0.04 -0.04 2.34 1.77 2jktA1 LEU 37 H 0.02 0.89 0.12 -0.55 8.37 8.86 2jktA1 LEU 37 HA 0.14 -0.03 0.45 -0.75 4.35 4.16 2jktA1 LEU 37 HB2 0.11 0.07 0.05 -0.04 1.64 1.83 2jktA1 LEU 37 HB3 0.20 -0.04 -0.06 -0.04 1.64 1.70 2jktA1 LEU 37 HG 0.16 0.06 0.01 -0.04 1.64 1.83 2jktA1 LEU 37 HD13 0.25 -0.00 -0.06 -0.04 0.93 1.08 2jktA1 LEU 37 HD23 0.19 -0.02 0.02 -0.04 0.89 1.03 2jktA1 ALA 38 H 0.01 0.28 -0.52 -0.55 8.40 7.63 2jktA1 ALA 38 HA -0.02 0.01 0.58 -0.75 4.34 4.15 2jktA1 ALA 38 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2jktA1 ASN 39 H -0.05 0.13 -0.40 -0.55 8.53 7.65 2jktA1 ASN 39 HA -0.09 0.10 0.56 -0.75 4.76 4.57 2jktA1 ASN 39 HB2 -0.05 0.02 0.13 -0.04 2.88 2.94 2jktA1 ASN 39 HB3 -0.07 -0.02 0.23 -0.04 2.79 2.90 2jktA1 ASN 39 HD21 0.10 -0.09 -0.09 -0.04 7.03 6.90 2jktA1 ASN 39 HD22 0.02 -0.02 -0.04 -0.04 7.74 7.66 2jktA1 ILE 40 H -0.08 0.74 0.05 -0.55 8.25 8.40 2jktA1 ILE 40 HA -0.52 -0.05 0.40 -0.75 4.18 3.26 2jktA1 ILE 40 HB 0.07 -0.01 0.10 -0.04 1.89 2.01 2jktA1 ILE 40 HG12 0.24 -0.11 0.02 -0.04 1.49 1.60 2jktA1 ILE 40 HG13 -0.04 0.42 0.12 -0.04 1.21 1.67 2jktA1 ILE 40 HG23 -0.19 -0.03 -0.04 -0.04 0.93 0.62 2jktA1 ILE 40 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.76 2jktA1 ARG 41 H -0.08 0.37 -0.14 -0.55 8.46 8.05 2jktA1 ARG 41 HA -0.41 -0.20 0.58 -0.75 4.34 3.55 2jktA1 ARG 41 HB2 -0.73 0.01 0.12 -0.04 1.90 1.26 2jktA1 ARG 41 HB3 -0.25 0.19 0.01 -0.04 1.80 1.72 2jktA1 ARG 41 HG2 -0.28 -0.08 0.07 -0.04 1.67 1.34 2jktA1 ARG 41 HG3 -0.65 -0.12 0.08 -0.04 1.67 0.94 2jktA1 ARG 41 HD2 -0.20 0.09 -0.02 -0.04 3.22 3.06 2jktA1 ARG 41 HD3 -0.21 -0.02 0.01 -0.04 3.22 2.96 2jktA1 SER 42 H -0.20 -0.12 0.17 -0.55 8.46 7.77 2jktA1 SER 42 HA -0.12 0.11 0.23 -0.75 4.49 3.95 2jktA1 SER 42 HB2 -0.10 -0.08 0.15 -0.04 3.95 3.88 2jktA1 SER 42 HB3 -0.12 -0.03 -0.24 -0.04 3.93 3.49 2jktA1 LYS 43 H -0.30 -0.31 -0.07 -0.55 8.42 7.19 2jktA1 LYS 43 HA -0.19 0.13 0.41 -0.75 4.32 3.92 2jktA1 LYS 43 HB2 -0.74 0.32 0.12 -0.04 1.87 1.52 2jktA1 LYS 43 HB3 -0.57 -0.17 -0.02 -0.04 1.79 1.00 2jktA1 LYS 43 HG2 -0.29 0.36 -0.26 -0.04 1.46 1.24 2jktA1 LYS 43 HG3 -0.53 -0.10 -0.06 -0.04 1.46 0.73 2jktA1 LYS 43 HD2 -0.21 -0.15 0.03 -0.04 1.69 1.31 2jktA1 LYS 43 HD3 -0.15 0.05 0.13 -0.04 1.68 1.67 2jktA1 LYS 43 HE2 -0.05 -0.09 0.01 -0.04 2.99 2.82 2jktA1 LYS 43 HE3 -0.10 0.09 0.01 -0.04 2.99 2.96 2jktA1 PHE 44 H -0.53 0.37 0.21 -0.55 8.34 7.84 2jktA1 PHE 44 HA -0.08 0.11 0.71 -0.75 4.62 4.61 2jktA1 PHE 44 HB2 -0.10 -0.08 0.16 -0.04 3.15 3.09 2jktA1 PHE 44 HB3 -0.04 -0.01 0.07 -0.04 3.06 3.03 2jktA1 PHE 44 HD2 0.06 -0.01 -0.01 -0.04 7.28 7.28 2jktA1 PHE 44 HE2 0.15 0.01 -0.05 -0.04 7.38 7.45 2jktA1 PHE 44 HZ 0.07 0.01 -0.21 -0.04 7.32 7.15 2jktA1 LYS 45 H -0.06 -0.19 0.08 -0.55 8.42 7.69 2jktA1 LYS 45 HA -0.01 0.16 0.31 -0.75 4.32 4.02 2jktA1 LYS 45 HB2 -0.11 -0.06 0.18 -0.04 1.87 1.84 2jktA1 LYS 45 HB3 -0.11 -0.04 0.27 -0.04 1.79 1.87 2jktA1 LYS 45 HG2 -0.06 0.07 0.12 -0.04 1.46 1.54 2jktA1 LYS 45 HG3 -0.05 0.04 0.04 -0.04 1.46 1.45 2jktA1 LYS 45 HD2 -0.10 -0.02 0.03 -0.04 1.69 1.56 2jktA1 LYS 45 HD3 -0.13 -0.02 0.05 -0.04 1.68 1.54 2jktA1 LYS 45 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 2jktA1 LYS 45 HE3 -0.06 0.01 0.01 -0.04 2.99 2.91 2jktA1 GLY 46 H -0.01 0.73 -0.49 -0.55 8.43 8.12 2jktA1 GLY 46 HA2 -0.03 0.15 0.71 -0.51 4.01 4.32 2jktA1 GLY 46 HA3 -0.04 0.05 0.00 -0.51 4.01 3.51 2jktA1 ASP 47 H -0.02 0.10 0.05 -0.55 8.40 7.99 2jktA1 ASP 47 HA -0.01 0.06 0.41 -0.75 4.63 4.34 2jktA1 ASP 47 HB2 -0.01 0.02 0.04 -0.04 2.71 2.72 2jktA1 ASP 47 HB3 -0.01 0.02 0.11 -0.04 2.70 2.78 2jktA1 LYS 48 H -0.01 0.04 -0.01 -0.55 8.42 7.89 2jktA1 LYS 48 HA -0.00 0.03 0.47 -0.75 4.32 4.07 2jktA1 LYS 48 HB2 -0.00 -0.03 0.05 -0.04 1.87 1.85 2jktA1 LYS 48 HB3 0.00 0.10 0.02 -0.04 1.79 1.87 2jktA1 LYS 48 HG2 -0.00 0.01 0.00 -0.04 1.46 1.43 2jktA1 LYS 48 HG3 -0.01 -0.06 0.07 -0.04 1.46 1.42 2jktA1 LYS 48 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 2jktA1 LYS 48 HD3 0.00 0.02 0.00 -0.04 1.68 1.67 2jktA1 LYS 48 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2jktA1 LYS 48 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 2jktA1 ALA 49 H 0.00 0.10 0.22 -0.55 8.40 8.17 2jktA1 ALA 49 HA 0.03 0.07 0.59 -0.75 4.34 4.27 2jktA1 ALA 49 HB3 0.00 -0.01 0.13 -0.04 1.41 1.49 2jktA1 LEU 50 H 0.07 0.00 0.14 -0.55 8.37 8.03 2jktA1 LEU 50 HA 0.05 0.14 0.56 -0.75 4.35 4.35 2jktA1 LEU 50 HB2 0.13 -0.04 -0.04 -0.04 1.64 1.65 2jktA1 LEU 50 HB3 0.11 -0.10 0.10 -0.04 1.64 1.70 2jktA1 LEU 50 HG 0.02 0.21 -0.05 -0.04 1.64 1.78 2jktA1 LEU 50 HD13 0.19 0.01 -0.03 -0.04 0.93 1.06 2jktA1 LEU 50 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.65 2jktA1 ASP 51 H 0.08 0.05 0.11 -0.55 8.40 8.09 2jktA1 ASP 51 HA 0.04 0.26 0.60 -0.75 4.63 4.77 2jktA1 ASP 51 HB2 0.06 -0.10 0.19 -0.04 2.71 2.82 2jktA1 ASP 51 HB3 0.04 0.16 0.11 -0.04 2.70 2.97 2jktA1 GLY 52 H 0.05 0.20 0.14 -0.55 8.43 8.28 2jktA1 GLY 52 HA2 0.02 0.13 0.39 -0.51 4.01 4.04 2jktA1 GLY 52 HA3 0.04 0.07 0.35 -0.51 4.01 3.97 2jktA1 TYR 53 H 0.19 0.10 -0.10 -0.55 8.29 7.93 2jktA1 TYR 53 HA 0.01 0.09 0.33 -0.75 4.56 4.22 2jktA1 TYR 53 HB2 0.01 0.02 0.10 -0.04 3.06 3.15 2jktA1 TYR 53 HB3 0.02 -0.03 0.05 -0.04 2.98 2.98 2jktA1 TYR 53 HD2 -0.00 -0.00 -0.14 -0.04 7.15 6.96 2jktA1 TYR 53 HE2 -0.02 -0.00 -0.03 -0.04 6.85 6.76 2jktA1 SER 54 H 0.21 0.05 -0.21 -0.55 8.46 7.97 2jktA1 SER 54 HA 0.11 0.07 0.43 -0.75 4.49 4.35 2jktA1 SER 54 HB2 0.20 -0.07 0.08 -0.04 3.95 4.12 2jktA1 SER 54 HB3 0.41 0.10 -0.00 -0.04 3.93 4.40 2jktA1 LYS 55 H 0.13 0.49 -0.24 -0.55 8.42 8.24 2jktA1 LYS 55 HA 0.31 0.05 0.50 -0.75 4.32 4.43 2jktA1 LYS 55 HB2 0.04 0.11 0.12 -0.04 1.87 2.10 2jktA1 LYS 55 HB3 -0.01 0.02 -0.03 -0.04 1.79 1.74 2jktA1 LYS 55 HG2 0.10 -0.05 0.03 -0.04 1.46 1.50 2jktA1 LYS 55 HG3 0.07 0.05 -0.06 -0.04 1.46 1.48 2jktA1 LYS 55 HD2 -0.11 0.11 0.06 -0.04 1.69 1.71 2jktA1 LYS 55 HD3 -0.11 -0.04 0.05 -0.04 1.68 1.54 2jktA1 LYS 55 HE2 -0.02 -0.04 -0.11 -0.04 2.99 2.78 2jktA1 LYS 55 HE3 -0.06 -0.04 -0.05 -0.04 2.99 2.80 2jktA1 LYS 56 H -0.00 0.55 0.06 -0.55 8.42 8.48 2jktA1 LYS 56 HA -0.05 0.01 0.42 -0.75 4.32 3.95 2jktA1 LYS 56 HB2 -0.08 -0.04 0.13 -0.04 1.87 1.84 2jktA1 LYS 56 HB3 -0.14 0.16 0.20 -0.04 1.79 1.96 2jktA1 LYS 56 HG2 -0.20 0.00 -0.27 -0.04 1.46 0.95 2jktA1 LYS 56 HG3 -0.10 0.00 -0.00 -0.04 1.46 1.32 2jktA1 LYS 56 HD2 -0.13 0.00 -0.09 -0.04 1.69 1.43 2jktA1 LYS 56 HD3 -0.09 -0.06 -0.24 -0.04 1.68 1.24 2jktA1 LYS 56 HE2 -0.16 -0.02 -0.08 -0.04 2.99 2.69 2jktA1 LYS 56 HE3 -0.53 0.05 0.01 -0.04 2.99 2.47 2jktA1 LYS 57 H -0.11 0.44 -0.37 -0.55 8.42 7.82 2jktA1 LYS 57 HA -0.14 0.02 0.42 -0.75 4.32 3.86 2jktA1 LYS 57 HB2 -0.33 -0.06 0.07 -0.04 1.87 1.50 2jktA1 LYS 57 HB3 -0.24 0.12 0.15 -0.04 1.79 1.78 2jktA1 LYS 57 HG2 -0.61 0.11 -0.36 -0.04 1.46 0.56 2jktA1 LYS 57 HG3 -0.25 -0.10 -0.07 -0.04 1.46 1.01 2jktA1 LYS 57 HD2 -0.11 -0.14 -0.05 -0.04 1.69 1.35 2jktA1 LYS 57 HD3 -0.19 0.04 -0.05 -0.04 1.68 1.44 2jktA1 LYS 57 HE2 -0.59 0.13 -0.08 -0.04 2.99 2.40 2jktA1 LYS 57 HE3 -0.19 -0.19 -0.03 -0.04 2.99 2.54 2jktA1 TYR 58 H 0.13 0.57 -0.03 -0.55 8.29 8.41 2jktA1 TYR 58 HA 0.01 0.05 0.53 -0.75 4.56 4.39 2jktA1 TYR 58 HB2 0.18 0.08 0.16 -0.04 3.06 3.44 2jktA1 TYR 58 HB3 -0.07 -0.05 0.05 -0.04 2.98 2.87 2jktA1 TYR 58 HD2 -0.04 0.21 0.04 -0.04 7.15 7.32 2jktA1 TYR 58 HE2 -0.05 -0.04 -0.04 -0.04 6.85 6.67 2jktA1 VAL 59 H 0.16 0.64 -0.17 -0.55 8.24 8.32 2jktA1 VAL 59 HA 0.10 0.02 0.52 -0.75 4.13 4.02 2jktA1 VAL 59 HB 0.01 0.14 0.11 -0.04 2.12 2.34 2jktA1 VAL 59 HG13 -0.12 -0.00 -0.19 -0.04 0.97 0.62 2jktA1 VAL 59 HG23 -0.14 0.07 -0.14 -0.04 0.95 0.70 2jktA1 CYS 60 H 0.06 0.54 -0.04 -0.55 8.50 8.50 2jktA1 CYS 60 HA 0.13 0.03 0.31 -0.75 4.58 4.29 2jktA1 CYS 60 HB2 0.00 0.19 0.20 -0.04 2.97 3.32 2jktA1 CYS 60 HB3 0.01 0.05 0.06 -0.04 2.97 3.05 2jktA1 LYS 61 H 0.10 0.30 -0.54 -0.55 8.42 7.73 2jktA1 LYS 61 HA 0.22 0.04 0.43 -0.75 4.32 4.26 2jktA1 LYS 61 HB2 0.09 0.12 0.08 -0.04 1.87 2.12 2jktA1 LYS 61 HB3 0.08 -0.02 -0.05 -0.04 1.79 1.77 2jktA1 LYS 61 HG2 0.08 -0.06 -0.02 -0.04 1.46 1.42 2jktA1 LYS 61 HG3 -0.05 0.27 0.03 -0.04 1.46 1.67 2jktA1 LYS 61 HD2 -0.11 0.02 -0.04 -0.04 1.69 1.52 2jktA1 LYS 61 HD3 -0.21 0.01 -0.03 -0.04 1.68 1.41 2jktA1 LYS 61 HE2 -0.10 -0.09 -0.55 -0.04 2.99 2.22 2jktA1 LYS 61 HE3 -0.33 -0.03 -0.19 -0.04 2.99 2.39 2jktA1 LEU 62 H 0.21 0.43 -0.12 -0.55 8.37 8.34 2jktA1 LEU 62 HA 0.20 0.02 0.59 -0.75 4.35 4.40 2jktA1 LEU 62 HB2 0.36 0.16 0.24 -0.04 1.64 2.36 2jktA1 LEU 62 HB3 0.18 -0.03 0.03 -0.04 1.64 1.77 2jktA1 LEU 62 HG 0.22 0.31 0.17 -0.04 1.64 2.31 2jktA1 LEU 62 HD13 -0.05 -0.03 0.02 -0.04 0.93 0.82 2jktA1 LEU 62 HD23 0.11 -0.03 -0.01 -0.04 0.89 0.92 2jktA1 LEU 63 H 0.25 0.57 -0.07 -0.55 8.37 8.58 2jktA1 LEU 63 HA -0.08 0.02 0.28 -0.75 4.35 3.82 2jktA1 LEU 63 HB2 0.17 -0.03 0.02 -0.04 1.64 1.76 2jktA1 LEU 63 HB3 0.15 0.18 0.05 -0.04 1.64 1.99 2jktA1 LEU 63 HG 0.05 0.02 -0.17 -0.04 1.64 1.50 2jktA1 LEU 63 HD13 -0.20 -0.00 -0.00 -0.04 0.93 0.68 2jktA1 LEU 63 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.80 2jktA1 PHE 64 H 0.32 0.28 -0.50 -0.55 8.34 7.89 2jktA1 PHE 64 HA 0.05 0.06 0.46 -0.75 4.62 4.44 2jktA1 PHE 64 HB2 0.06 0.00 0.06 -0.04 3.15 3.24 2jktA1 PHE 64 HB3 0.14 0.10 0.11 -0.04 3.06 3.37 2jktA1 PHE 64 HD2 -0.06 0.00 -0.17 -0.04 7.28 7.01 2jktA1 PHE 64 HE2 -0.18 -0.01 -0.08 -0.04 7.38 7.07 2jktA1 PHE 64 HZ -0.12 0.00 -0.05 -0.04 7.32 7.11 2jktA1 ILE 65 H 0.40 0.48 -0.02 -0.55 8.25 8.56 2jktA1 ILE 65 HA 0.15 0.00 0.43 -0.75 4.18 4.01 2jktA1 ILE 65 HB 0.26 0.08 0.18 -0.04 1.89 2.38 2jktA1 ILE 65 HG12 0.47 -0.04 0.06 -0.04 1.49 1.93 2jktA1 ILE 65 HG13 0.72 0.16 0.13 -0.04 1.21 2.17 2jktA1 ILE 65 HG23 0.22 -0.01 -0.12 -0.04 0.93 0.97 2jktA1 ILE 65 HD13 0.30 -0.04 0.01 -0.04 0.88 1.11 2jktA1 PHE 66 H 0.22 0.59 -0.27 -0.55 8.34 8.33 2jktA1 PHE 66 HA -0.02 0.34 0.52 -0.75 4.62 4.72 2jktA1 PHE 66 HB2 -0.10 -0.08 0.01 -0.04 3.15 2.94 2jktA1 PHE 66 HB3 -0.11 0.16 0.09 -0.04 3.06 3.17 2jktA1 PHE 66 HD2 -0.10 -0.00 -0.05 -0.04 7.28 7.09 2jktA1 PHE 66 HE2 -0.07 -0.02 -0.04 -0.04 7.38 7.21 2jktA1 PHE 66 HZ -0.06 0.01 -0.01 -0.04 7.32 7.22 2jktA1 LEU 67 H 0.05 0.43 -0.14 -0.55 8.37 8.16 2jktA1 LEU 67 HA -0.19 0.02 0.35 -0.75 4.35 3.78 2jktA1 LEU 67 HB2 -0.21 0.05 0.16 -0.04 1.64 1.60 2jktA1 LEU 67 HB3 -0.15 -0.08 0.19 -0.04 1.64 1.56 2jktA1 LEU 67 HG 0.10 0.23 0.13 -0.04 1.64 2.07 2jktA1 LEU 67 HD13 0.02 -0.05 -0.06 -0.04 0.93 0.80 2jktA1 LEU 67 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.85 2jktA1 LEU 68 H -0.17 0.20 -1.16 -0.55 8.37 6.70 2jktA1 LEU 68 HA -0.22 0.14 0.93 -0.75 4.35 4.45 2jktA1 LEU 68 HB2 -0.08 0.15 0.16 -0.04 1.64 1.84 2jktA1 LEU 68 HB3 -0.10 -0.10 0.02 -0.04 1.64 1.41 2jktA1 LEU 68 HG -0.32 0.09 -0.14 -0.04 1.64 1.23 2jktA1 LEU 68 HD13 -0.03 -0.04 -0.05 -0.04 0.93 0.77 2jktA1 LEU 68 HD23 -0.58 0.01 -0.18 -0.04 0.89 0.10 2jktA1 GLY 69 H -0.16 0.38 0.21 -0.55 8.43 8.31 2jktA1 GLY 69 HA2 -0.18 0.01 0.33 -0.51 4.01 3.66 2jktA1 GLY 69 HA3 -0.08 0.08 0.71 -0.51 4.01 4.22 2jktA1 HIS 70 H 0.05 0.17 0.21 -0.55 8.41 8.29 2jktA1 HIS 70 HA -0.02 0.04 0.62 -0.75 4.63 4.52 2jktA1 HIS 70 HB2 0.02 -0.03 0.11 -0.04 3.26 3.33 2jktA1 HIS 70 HB3 0.06 0.04 -0.03 -0.04 3.20 3.23 2jktA1 HIS 70 HD2 0.09 0.03 0.01 -0.04 6.97 7.05 2jktA1 HIS 70 HE1 0.03 -0.01 0.03 -0.04 7.75 7.76 2jktA1 ASP 71 H -0.47 0.04 0.19 -0.55 8.40 7.61 2jktA1 ASP 71 HA 0.13 0.22 0.74 -0.75 4.63 4.96 2jktA1 ASP 71 HB2 -0.14 -0.04 0.07 -0.04 2.71 2.56 2jktA1 ASP 71 HB3 0.02 -0.07 0.07 -0.04 2.70 2.69 2jktA1 ILE 72 H 0.11 0.25 0.11 -0.55 8.25 8.17 2jktA1 ILE 72 HA 0.04 0.15 0.92 -0.75 4.18 4.54 2jktA1 ILE 72 HB -0.04 0.02 0.12 -0.04 1.89 1.96 2jktA1 ILE 72 HG12 0.19 0.03 -0.76 -0.04 1.49 0.91 2jktA1 ILE 72 HG13 0.05 0.02 -0.14 -0.04 1.21 1.10 2jktA1 ILE 72 HG23 -0.23 -0.09 -0.02 -0.04 0.93 0.54 2jktA1 ILE 72 HD13 0.06 0.00 -0.05 -0.04 0.88 0.85 2jktA1 ASP 73 H 0.13 0.20 0.09 -0.55 8.40 8.27 2jktA1 ASP 73 HA 0.12 0.21 0.75 -0.75 4.63 4.96 2jktA1 ASP 73 HB2 0.13 0.00 0.20 -0.04 2.71 3.00 2jktA1 ASP 73 HB3 0.10 0.03 0.03 -0.04 2.70 2.81 2jktA1 PHE 74 H -0.02 0.30 -0.28 -0.55 8.34 7.78 2jktA1 PHE 74 HA 0.17 0.05 0.56 -0.75 4.62 4.65 2jktA1 PHE 74 HB2 0.10 -0.08 0.13 -0.04 3.15 3.25 2jktA1 PHE 74 HB3 0.10 0.17 -0.41 -0.04 3.06 2.87 2jktA1 PHE 74 HD2 0.15 -0.08 -0.20 -0.04 7.28 7.11 2jktA1 PHE 74 HE2 0.25 0.04 -0.08 -0.04 7.38 7.55 2jktA1 PHE 74 HZ 0.05 0.04 -0.01 -0.04 7.32 7.37 2jktA1 GLY 75 H 0.33 0.13 0.13 -0.55 8.43 8.48 2jktA1 GLY 75 HA2 0.05 -0.00 0.36 -0.51 4.01 3.91 2jktA1 GLY 75 HA3 -0.13 0.34 0.76 -0.51 4.01 4.46 2jktA1 HIS 76 H 0.17 0.19 -0.31 -0.55 8.41 7.92 2jktA1 HIS 76 HA -0.15 0.16 0.27 -0.75 4.63 4.16 2jktA1 HIS 76 HB2 0.01 -0.07 0.01 -0.04 3.26 3.18 2jktA1 HIS 76 HB3 0.01 0.03 -0.00 -0.04 3.20 3.20 2jktA1 HIS 76 HD2 0.11 0.09 -0.03 -0.04 6.97 7.10 2jktA1 HIS 76 HE1 -0.00 0.15 -0.05 -0.04 7.75 7.80 2jktA1 MET 77 H -0.02 -0.02 -0.42 -0.55 8.47 7.46 2jktA1 MET 77 HA -0.07 0.12 0.41 -0.75 4.52 4.23 2jktA1 MET 77 HB2 -0.02 -0.04 0.07 -0.04 2.15 2.11 2jktA1 MET 77 HB3 -0.10 0.04 -0.01 -0.04 2.03 1.92 2jktA1 MET 77 HG2 -0.04 0.06 -0.02 -0.04 2.63 2.59 2jktA1 MET 77 HG3 -0.07 0.02 -0.01 -0.04 2.56 2.47 2jktA1 MET 77 HE3 -0.00 -0.01 -0.03 -0.04 2.10 2.02 2jktA1 GLU 78 H -0.35 0.14 -0.08 -0.55 8.60 7.76 2jktA1 GLU 78 HA -0.31 0.06 0.41 -0.75 4.29 3.69 2jktA1 GLU 78 HB2 -0.94 0.09 0.17 -0.04 2.09 1.37 2jktA1 GLU 78 HB3 -0.68 0.01 -0.01 -0.04 1.99 1.27 2jktA1 GLU 78 HG2 -2.93 0.01 0.06 -0.04 2.34 -0.56 2jktA1 GLU 78 HG3 -0.54 0.02 0.08 -0.04 2.34 1.86 2jktA1 ALA 79 H -0.42 0.35 -0.40 -0.55 8.40 7.38 2jktA1 ALA 79 HA -0.31 0.02 0.47 -0.75 4.34 3.77 2jktA1 ALA 79 HB3 -0.52 0.07 0.05 -0.04 1.41 0.97 2jktA1 VAL 80 H -0.17 0.38 -0.13 -0.55 8.24 7.77 2jktA1 VAL 80 HA -0.15 0.06 0.41 -0.75 4.13 3.70 2jktA1 VAL 80 HB -0.08 0.05 0.06 -0.04 2.12 2.11 2jktA1 VAL 80 HG13 -0.06 -0.02 -0.04 -0.04 0.97 0.81 2jktA1 VAL 80 HG23 -0.04 0.10 0.06 -0.04 0.95 1.03 2jktA1 ASN 81 H -0.16 0.31 -0.40 -0.55 8.53 7.73 2jktA1 ASN 81 HA -0.10 0.08 0.56 -0.75 4.76 4.54 2jktA1 ASN 81 HB2 -0.15 0.23 0.17 -0.04 2.88 3.10 2jktA1 ASN 81 HB3 -0.09 -0.06 -0.03 -0.04 2.79 2.57 2jktA1 ASN 81 HD21 -0.07 0.00 -0.00 -0.04 7.03 6.92 2jktA1 ASN 81 HD22 -0.08 -0.02 0.02 -0.04 7.74 7.62 2jktA1 LEU 82 H -0.16 0.37 -0.14 -0.55 8.37 7.90 2jktA1 LEU 82 HA -0.11 -0.10 0.29 -0.75 4.35 3.69 2jktA1 LEU 82 HB2 -0.17 0.22 0.19 -0.04 1.64 1.83 2jktA1 LEU 82 HB3 -0.13 0.19 0.08 -0.04 1.64 1.73 2jktA1 LEU 82 HG -0.13 0.11 0.11 -0.04 1.64 1.70 2jktA1 LEU 82 HD13 -0.13 -0.02 -0.10 -0.04 0.93 0.63 2jktA1 LEU 82 HD23 -0.07 -0.07 0.07 -0.04 0.89 0.78 2jktA1 LEU 83 H -0.20 0.25 -0.62 -0.55 8.37 7.25 2jktA1 LEU 83 HA -0.41 -0.00 0.23 -0.75 4.35 3.42 2jktA1 LEU 83 HB2 -0.21 0.22 0.03 -0.04 1.64 1.63 2jktA1 LEU 83 HB3 -0.35 -0.05 0.04 -0.04 1.64 1.23 2jktA1 LEU 83 HG -0.32 0.14 -0.05 -0.04 1.64 1.37 2jktA1 LEU 83 HD13 -0.17 -0.02 -0.05 -0.04 0.93 0.65 2jktA1 LEU 83 HD23 -1.19 0.00 -0.16 -0.04 0.89 -0.49 2jktA1 SER 84 H -0.14 0.34 -0.61 -0.55 8.46 7.50 2jktA1 SER 84 HA -0.13 0.15 0.72 -0.75 4.49 4.47 2jktA1 SER 84 HB2 -0.08 0.02 0.06 -0.04 3.95 3.91 2jktA1 SER 84 HB3 -0.07 -0.05 0.06 -0.04 3.93 3.82 2jktA1 SER 85 H -0.12 0.16 -0.07 -0.55 8.46 7.89 2jktA1 SER 85 HA -0.06 -0.00 0.29 -0.75 4.49 3.96 2jktA1 SER 85 HB2 -0.06 0.00 0.14 -0.04 3.95 3.99 2jktA1 SER 85 HB3 -0.09 0.20 0.06 -0.04 3.93 4.06 2jktA1 ASN 86 H -0.01 0.05 0.17 -0.55 8.53 8.20 2jktA1 ASN 86 HA -0.04 0.30 0.80 -0.75 4.76 5.08 2jktA1 ASN 86 HB2 0.05 -0.07 0.09 -0.04 2.88 2.91 2jktA1 ASN 86 HB3 0.12 -0.00 0.15 -0.04 2.79 3.01 2jktA1 ASN 86 HD21 0.02 0.05 0.00 -0.04 7.03 7.06 2jktA1 ASN 86 HD22 0.03 -0.06 0.03 -0.04 7.74 7.70 2jktA1 ARG 87 H 0.02 0.02 -0.15 -0.55 8.46 7.80 2jktA1 ARG 87 HA 0.14 0.20 0.64 -0.75 4.34 4.56 2jktA1 ARG 87 HB2 0.03 -0.09 0.08 -0.04 1.90 1.88 2jktA1 ARG 87 HB3 0.08 -0.02 -0.00 -0.04 1.80 1.81 2jktA1 ARG 87 HG2 0.07 0.11 -0.07 -0.04 1.67 1.74 2jktA1 ARG 87 HG3 0.04 -0.05 0.06 -0.04 1.67 1.68 2jktA1 ARG 87 HD2 0.05 -0.05 0.00 -0.04 3.22 3.18 2jktA1 ARG 87 HD3 0.07 0.00 -0.01 -0.04 3.22 3.24 2jktA1 TYR 88 H 0.27 0.23 0.16 -0.55 8.29 8.40 2jktA1 TYR 88 HA 0.21 0.15 0.26 -0.75 4.56 4.42 2jktA1 TYR 88 HB2 0.09 0.07 0.11 -0.04 3.06 3.29 2jktA1 TYR 88 HB3 0.06 -0.04 0.17 -0.04 2.98 3.13 2jktA1 TYR 88 HD2 0.07 -0.01 -0.05 -0.04 7.15 7.12 2jktA1 TYR 88 HE2 0.01 0.05 -0.05 -0.04 6.85 6.82 2jktA1 THR 89 H 0.12 0.10 -0.12 -0.55 8.28 7.83 2jktA1 THR 89 HA -0.32 0.12 0.21 -0.75 4.39 3.65 2jktA1 THR 89 HB -0.02 0.06 0.07 -0.04 4.32 4.39 2jktA1 THR 89 HG23 0.18 0.01 0.04 -0.04 1.22 1.40 2jktA1 GLU 90 H -0.04 0.16 -0.50 -0.55 8.60 7.68 2jktA1 GLU 90 HA -0.08 0.09 0.69 -0.75 4.29 4.24 2jktA1 GLU 90 HB2 -0.04 0.06 0.10 -0.04 2.09 2.16 2jktA1 GLU 90 HB3 -0.06 0.03 0.09 -0.04 1.99 2.00 2jktA1 GLU 90 HG2 -0.03 0.06 -0.06 -0.04 2.34 2.26 2jktA1 GLU 90 HG3 -0.00 -0.08 -0.07 -0.04 2.34 2.14 2jktA1 LYS 91 H -0.08 0.47 -0.02 -0.55 8.42 8.24 2jktA1 LYS 91 HA -0.17 0.13 0.33 -0.75 4.32 3.86 2jktA1 LYS 91 HB2 0.01 0.03 0.07 -0.04 1.87 1.93 2jktA1 LYS 91 HB3 0.08 -0.03 -0.06 -0.04 1.79 1.74 2jktA1 LYS 91 HG2 -0.20 0.12 -0.15 -0.04 1.46 1.19 2jktA1 LYS 91 HG3 -0.15 -0.07 -0.20 -0.04 1.46 1.01 2jktA1 LYS 91 HD2 -0.80 0.10 -0.18 -0.04 1.69 0.77 2jktA1 LYS 91 HD3 -0.18 -0.14 -0.16 -0.04 1.68 1.16 2jktA1 LYS 91 HE2 -0.51 -0.16 -0.04 -0.04 2.99 2.23 2jktA1 LYS 91 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.84 2jktA1 GLN 92 H -0.25 0.58 -0.15 -0.55 8.47 8.10 2jktA1 GLN 92 HA -0.06 0.06 0.26 -0.75 4.36 3.87 2jktA1 GLN 92 HB2 -0.73 0.07 0.01 -0.04 2.15 1.45 2jktA1 GLN 92 HB3 -0.23 0.04 -0.01 -0.04 2.02 1.77 2jktA1 GLN 92 HG2 -0.09 0.00 -0.00 -0.04 2.40 2.27 2jktA1 GLN 92 HG3 -0.31 -0.01 -0.05 -0.04 2.39 1.98 2jktA1 GLN 92 HE21 0.01 0.02 -0.08 -0.04 6.97 6.87 2jktA1 GLN 92 HE22 0.00 0.01 -0.09 -0.04 7.69 7.57 2jktA1 ILE 93 H -0.11 0.30 -0.30 -0.55 8.25 7.59 2jktA1 ILE 93 HA 0.00 0.06 0.43 -0.75 4.18 3.91 2jktA1 ILE 93 HB -0.07 0.06 0.18 -0.04 1.89 2.03 2jktA1 ILE 93 HG12 -0.03 -0.03 -0.02 -0.04 1.49 1.36 2jktA1 ILE 93 HG13 -0.07 0.12 0.10 -0.04 1.21 1.32 2jktA1 ILE 93 HG23 -0.00 0.03 -0.07 -0.04 0.93 0.84 2jktA1 ILE 93 HD13 -0.01 0.02 0.03 -0.04 0.88 0.88 2jktA1 GLY 94 H -0.11 0.47 -0.24 -0.55 8.43 8.01 2jktA1 GLY 94 HA2 -0.12 -0.05 0.45 -0.51 4.01 3.78 2jktA1 GLY 94 HA3 -0.21 0.10 0.26 -0.51 4.01 3.65 2jktA1 TYR 95 H -0.05 0.62 -0.16 -0.55 8.29 8.15 2jktA1 TYR 95 HA 0.00 0.01 0.33 -0.75 4.56 4.14 2jktA1 TYR 95 HB2 -0.03 0.10 0.10 -0.04 3.06 3.19 2jktA1 TYR 95 HB3 -0.01 0.01 -0.06 -0.04 2.98 2.88 2jktA1 TYR 95 HD2 -0.03 -0.01 -0.09 -0.04 7.15 6.99 2jktA1 TYR 95 HE2 -0.05 -0.03 -0.09 -0.04 6.85 6.64 2jktA1 LEU 96 H 0.10 0.58 -0.12 -0.55 8.37 8.38 2jktA1 LEU 96 HA 0.06 0.05 0.33 -0.75 4.35 4.03 2jktA1 LEU 96 HB2 0.04 0.05 0.09 -0.04 1.64 1.78 2jktA1 LEU 96 HB3 0.06 0.01 0.08 -0.04 1.64 1.75 2jktA1 LEU 96 HG 0.02 -0.00 -0.14 -0.04 1.64 1.48 2jktA1 LEU 96 HD13 0.03 0.00 0.00 -0.04 0.93 0.92 2jktA1 LEU 96 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 2jktA1 PHE 97 H 0.16 0.53 -0.34 -0.55 8.34 8.13 2jktA1 PHE 97 HA -0.08 0.00 0.34 -0.75 4.62 4.13 2jktA1 PHE 97 HB2 -0.08 0.02 0.08 -0.04 3.15 3.14 2jktA1 PHE 97 HB3 -0.10 0.12 0.13 -0.04 3.06 3.16 2jktA1 PHE 97 HD2 -0.14 0.05 -0.25 -0.04 7.28 6.90 2jktA1 PHE 97 HE2 -0.58 -0.04 -0.07 -0.04 7.38 6.65 2jktA1 PHE 97 HZ -0.46 0.04 -0.07 -0.04 7.32 6.78 2jktA1 ILE 98 H 0.15 0.42 -0.21 -0.55 8.25 8.06 2jktA1 ILE 98 HA 0.13 0.21 0.53 -0.75 4.18 4.29 2jktA1 ILE 98 HB 0.11 -0.09 0.05 -0.04 1.89 1.92 2jktA1 ILE 98 HG12 0.09 0.09 0.04 -0.04 1.49 1.67 2jktA1 ILE 98 HG13 0.13 0.16 -0.32 -0.04 1.21 1.15 2jktA1 ILE 98 HG23 0.10 0.03 -0.04 -0.04 0.93 0.98 2jktA1 ILE 98 HD13 0.12 -0.05 -0.11 -0.04 0.88 0.81 2jktA1 SER 99 H 0.06 0.43 -0.27 -0.55 8.46 8.13 2jktA1 SER 99 HA 0.03 0.05 0.59 -0.75 4.49 4.40 2jktA1 SER 99 HB2 0.03 0.04 0.08 -0.04 3.95 4.06 2jktA1 SER 99 HB3 0.02 -0.02 -0.05 -0.04 3.93 3.84 2jktA1 VAL 100 H -0.08 0.33 -0.21 -0.55 8.24 7.73 2jktA1 VAL 100 HA -0.04 0.11 0.45 -0.75 4.13 3.90 2jktA1 VAL 100 HB -0.22 0.04 0.16 -0.04 2.12 2.06 2jktA1 VAL 100 HG13 -0.11 -0.01 -0.20 -0.04 0.97 0.61 2jktA1 VAL 100 HG23 -0.01 -0.01 -0.01 -0.04 0.95 0.87 2jktA1 LEU 101 H -0.39 0.46 0.05 -0.55 8.37 7.94 2jktA1 LEU 101 HA -0.30 0.15 0.88 -0.75 4.35 4.33 2jktA1 LEU 101 HB2 -0.57 -0.03 0.20 -0.04 1.64 1.21 2jktA1 LEU 101 HB3 -0.43 -0.02 0.06 -0.04 1.64 1.21 2jktA1 LEU 101 HG -1.96 0.06 -0.09 -0.04 1.64 -0.40 2jktA1 LEU 101 HD13 -1.23 -0.03 0.09 -0.04 0.93 -0.29 2jktA1 LEU 101 HD23 -0.95 -0.03 -0.01 -0.04 0.89 -0.14 2jktA1 VAL 102 H -0.03 0.20 0.03 -0.55 8.24 7.88 2jktA1 VAL 102 HA 0.04 0.22 1.00 -0.75 4.13 4.64 2jktA1 VAL 102 HB 0.01 -0.05 -0.01 -0.04 2.12 2.02 2jktA1 VAL 102 HG13 0.03 0.01 0.08 -0.04 0.97 1.04 2jktA1 VAL 102 HG23 -0.00 0.06 -0.19 -0.04 0.95 0.77 2jktA1 ASN 103 H -0.01 0.25 0.18 -0.55 8.53 8.41 2jktA1 ASN 103 HA -0.03 0.20 0.65 -0.75 4.76 4.83 2jktA1 ASN 103 HB2 -0.11 -0.14 0.14 -0.04 2.88 2.73 2jktA1 ASN 103 HB3 -0.18 0.22 -0.21 -0.04 2.79 2.59 2jktA1 ASN 103 HD21 -0.18 -0.05 -0.06 -0.04 7.03 6.70 2jktA1 ASN 103 HD22 -0.68 0.12 -0.16 -0.04 7.74 6.98 2jktA1 SER 104 H -0.04 0.19 0.15 -0.55 8.46 8.22 2jktA1 SER 104 HA -0.01 0.20 0.62 -0.75 4.49 4.54 2jktA1 SER 104 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.94 2jktA1 SER 104 HB3 -0.01 0.03 0.15 -0.04 3.93 4.07 2jktA1 ASN 105 H -0.05 0.05 -0.32 -0.55 8.53 7.65 2jktA1 ASN 105 HA -0.03 0.09 0.27 -0.75 4.76 4.33 2jktA1 ASN 105 HB2 -0.06 0.09 0.10 -0.04 2.88 2.96 2jktA1 ASN 105 HB3 -0.06 -0.01 0.15 -0.04 2.79 2.82 2jktA1 ASN 105 HD21 -0.02 0.07 -0.03 -0.04 7.03 7.01 2jktA1 ASN 105 HD22 -0.02 0.10 0.03 -0.04 7.74 7.81 2jktA1 SER 106 H -0.01 0.24 0.30 -0.55 8.46 8.43 2jktA1 SER 106 HA -0.01 0.08 0.20 -0.75 4.49 4.01 2jktA1 SER 106 HB2 -0.01 0.03 0.03 -0.04 3.95 3.97 2jktA1 SER 106 HB3 -0.01 0.08 0.15 -0.04 3.93 4.11 2jktA1 GLU 107 H -0.01 -0.03 -0.53 -0.55 8.60 7.49 2jktA1 GLU 107 HA -0.01 0.19 0.60 -0.75 4.29 4.31 2jktA1 GLU 107 HB2 -0.01 0.06 0.03 -0.04 2.09 2.14 2jktA1 GLU 107 HB3 -0.01 -0.08 0.09 -0.04 1.99 1.94 2jktA1 GLU 107 HG2 -0.01 -0.00 -0.06 -0.04 2.34 2.23 2jktA1 GLU 107 HG3 -0.01 -0.01 -0.43 -0.04 2.34 1.85 2jktA1 LEU 108 H -0.01 0.10 0.05 -0.55 8.37 7.96 2jktA1 LEU 108 HA -0.00 0.03 0.39 -0.75 4.35 4.02 2jktA1 LEU 108 HB2 -0.02 0.07 0.09 -0.04 1.64 1.74 2jktA1 LEU 108 HB3 0.01 0.05 0.00 -0.04 1.64 1.66 2jktA1 LEU 108 HG -0.02 -0.06 0.08 -0.04 1.64 1.60 2jktA1 LEU 108 HD13 -0.05 0.00 -0.03 -0.04 0.93 0.81 2jktA1 LEU 108 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 2jktA1 ILE 109 H -0.00 0.51 -0.33 -0.55 8.25 7.89 2jktA1 ILE 109 HA 0.03 0.02 0.24 -0.75 4.18 3.72 2jktA1 ILE 109 HB 0.01 0.07 -0.17 -0.04 1.89 1.76 2jktA1 ILE 109 HG12 0.01 0.01 -0.14 -0.04 1.49 1.33 2jktA1 ILE 109 HG13 0.02 -0.02 -0.02 -0.04 1.21 1.15 2jktA1 ILE 109 HG23 0.02 -0.00 -0.21 -0.04 0.93 0.70 2jktA1 ILE 109 HD13 -0.01 0.09 -0.33 -0.04 0.88 0.60 2jktA1 ARG 110 H 0.01 0.50 -0.46 -0.55 8.46 7.96 2jktA1 ARG 110 HA 0.03 0.11 0.78 -0.75 4.34 4.50 2jktA1 ARG 110 HB2 0.00 0.10 0.08 -0.04 1.90 2.04 2jktA1 ARG 110 HB3 0.00 0.02 0.04 -0.04 1.80 1.82 2jktA1 ARG 110 HG2 -0.00 -0.03 0.09 -0.04 1.67 1.68 2jktA1 ARG 110 HG3 -0.01 0.01 0.01 -0.04 1.67 1.64 2jktA1 ARG 110 HD2 -0.01 -0.00 -0.00 -0.04 3.22 3.16 2jktA1 ARG 110 HD3 -0.01 0.00 0.00 -0.04 3.22 3.17 2jktA1 LEU 111 H 0.01 0.39 -0.02 -0.55 8.37 8.20 2jktA1 LEU 111 HA 0.01 0.10 0.60 -0.75 4.35 4.30 2jktA1 LEU 111 HB2 -0.00 0.03 0.25 -0.04 1.64 1.88 2jktA1 LEU 111 HB3 -0.01 -0.02 -0.04 -0.04 1.64 1.53 2jktA1 LEU 111 HG -0.01 0.05 -0.08 -0.04 1.64 1.55 2jktA1 LEU 111 HD13 -0.02 -0.04 -0.09 -0.04 0.93 0.74 2jktA1 LEU 111 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.84 2jktA1 ILE 112 H 0.03 0.72 0.07 -0.55 8.25 8.52 2jktA1 ILE 112 HA 0.02 0.03 0.50 -0.75 4.18 3.98 2jktA1 ILE 112 HB 0.06 0.11 0.05 -0.04 1.89 2.07 2jktA1 ILE 112 HG12 0.01 -0.01 -0.02 -0.04 1.49 1.43 2jktA1 ILE 112 HG13 0.02 -0.05 0.03 -0.04 1.21 1.16 2jktA1 ILE 112 HG23 0.10 0.01 -0.23 -0.04 0.93 0.78 2jktA1 ILE 112 HD13 0.06 0.00 -0.10 -0.04 0.88 0.80 2jktA1 ASN 113 H 0.09 0.40 -0.22 -0.55 8.53 8.25 2jktA1 ASN 113 HA 0.35 0.01 0.33 -0.75 4.76 4.70 2jktA1 ASN 113 HB2 0.07 0.02 0.14 -0.04 2.88 3.06 2jktA1 ASN 113 HB3 0.07 0.00 0.02 -0.04 2.79 2.84 2jktA1 ASN 113 HD21 0.04 -0.10 -0.22 -0.04 7.03 6.71 2jktA1 ASN 113 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.64 2jktA1 ASN 114 H 0.07 0.11 -1.20 -0.55 8.53 6.97 2jktA1 ASN 114 HA 0.08 0.08 0.50 -0.75 4.76 4.68 2jktA1 ASN 114 HB2 0.03 0.17 0.18 -0.04 2.88 3.21 2jktA1 ASN 114 HB3 0.02 0.01 0.09 -0.04 2.79 2.86 2jktA1 ASN 114 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 2jktA1 ASN 114 HD22 0.01 -0.01 -0.08 -0.04 7.74 7.62 2jktA1 ALA 115 H 0.03 0.45 0.15 -0.55 8.40 8.48 2jktA1 ALA 115 HA 0.00 0.03 0.48 -0.75 4.34 4.10 2jktA1 ALA 115 HB3 -0.05 0.04 0.08 -0.04 1.41 1.44 2jktA1 ILE 116 H 0.11 0.71 -0.18 -0.55 8.25 8.35 2jktA1 ILE 116 HA 0.08 -0.04 0.30 -0.75 4.18 3.77 2jktA1 ILE 116 HB 0.12 0.10 -0.03 -0.04 1.89 2.04 2jktA1 ILE 116 HG12 0.11 -0.06 -0.03 -0.04 1.49 1.47 2jktA1 ILE 116 HG13 0.15 0.16 -0.04 -0.04 1.21 1.45 2jktA1 ILE 116 HG23 -0.64 -0.02 -0.23 -0.04 0.93 -0.01 2jktA1 ILE 116 HD13 0.02 -0.02 -0.19 -0.04 0.88 0.65 2jktA1 LYS 117 H 0.20 0.35 -0.46 -0.55 8.42 7.96 2jktA1 LYS 117 HA 0.34 -0.02 0.40 -0.75 4.32 4.28 2jktA1 LYS 117 HB2 0.22 0.05 0.17 -0.04 1.87 2.27 2jktA1 LYS 117 HB3 0.13 0.19 0.32 -0.04 1.79 2.38 2jktA1 LYS 117 HG2 0.08 -0.02 -0.40 -0.04 1.46 1.08 2jktA1 LYS 117 HG3 0.10 -0.04 -0.01 -0.04 1.46 1.47 2jktA1 LYS 117 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.66 2jktA1 LYS 117 HD3 0.05 0.00 0.03 -0.04 1.68 1.72 2jktA1 LYS 117 HE2 0.04 -0.01 -0.08 -0.04 2.99 2.90 2jktA1 LYS 117 HE3 0.03 -0.02 -0.04 -0.04 2.99 2.92 2jktA1 ASN 118 H 0.07 0.58 -0.15 -0.55 8.53 8.48 2jktA1 ASN 118 HA 0.05 0.01 0.33 -0.75 4.76 4.40 2jktA1 ASN 118 HB2 0.02 0.17 0.24 -0.04 2.88 3.27 2jktA1 ASN 118 HB3 0.01 -0.06 -0.01 -0.04 2.79 2.69 2jktA1 ASN 118 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.93 2jktA1 ASN 118 HD22 -0.01 0.00 0.00 -0.04 7.74 7.70 2jktA1 ASP 119 H 0.05 0.65 -0.01 -0.55 8.40 8.54 2jktA1 ASP 119 HA 0.09 -0.03 0.31 -0.75 4.63 4.24 2jktA1 ASP 119 HB2 0.06 0.07 0.05 -0.04 2.71 2.85 2jktA1 ASP 119 HB3 0.12 -0.07 -0.26 -0.04 2.70 2.45 2jktA1 LEU 120 H 0.03 0.55 -0.18 -0.55 8.37 8.22 2jktA1 LEU 120 HA 0.01 -0.08 0.38 -0.75 4.35 3.91 2jktA1 LEU 120 HB2 0.05 0.26 0.11 -0.04 1.64 2.01 2jktA1 LEU 120 HB3 0.04 -0.04 -0.04 -0.04 1.64 1.56 2jktA1 LEU 120 HG -0.12 -0.02 0.02 -0.04 1.64 1.49 2jktA1 LEU 120 HD13 -0.19 -0.01 -0.11 -0.04 0.93 0.58 2jktA1 LEU 120 HD23 -0.05 -0.03 0.00 -0.04 0.89 0.77 2jktA1 ALA 121 H 0.06 0.34 -0.69 -0.55 8.40 7.56 2jktA1 ALA 121 HA 0.05 0.05 0.57 -0.75 4.34 4.25 2jktA1 ALA 121 HB3 0.05 0.01 0.11 -0.04 1.41 1.54 2jktA1 SER 122 H 0.08 0.45 0.05 -0.55 8.46 8.49 2jktA1 SER 122 HA 0.07 0.04 0.24 -0.75 4.49 4.09 2jktA1 SER 122 HB2 0.20 -0.08 0.16 -0.04 3.95 4.18 2jktA1 SER 122 HB3 0.13 0.05 0.09 -0.04 3.93 4.16 2jktA1 ARG 123 H 0.05 0.23 -1.07 -0.55 8.46 7.11 2jktA1 ARG 123 HA 0.02 0.01 0.19 -0.75 4.34 3.81 2jktA1 ARG 123 HB2 0.03 0.08 -0.17 -0.04 1.90 1.79 2jktA1 ARG 123 HB3 0.01 -0.09 0.20 -0.04 1.80 1.89 2jktA1 ARG 123 HG2 0.02 -0.04 0.05 -0.04 1.67 1.66 2jktA1 ARG 123 HG3 0.03 0.22 0.04 -0.04 1.67 1.92 2jktA1 ARG 123 HD2 0.02 -0.00 0.00 -0.04 3.22 3.20 2jktA1 ARG 123 HD3 0.01 -0.06 0.02 -0.04 3.22 3.15 2jktA1 ASN 124 H 0.07 0.04 -0.93 -0.55 8.53 7.17 2jktA1 ASN 124 HA -0.07 0.22 0.85 -0.75 4.76 5.01 2jktA1 ASN 124 HB2 -0.04 0.16 0.08 -0.04 2.88 3.05 2jktA1 ASN 124 HB3 0.11 -0.00 0.08 -0.04 2.79 2.94 2jktA1 ASN 124 HD21 -1.37 -0.03 0.00 -0.04 7.03 5.59 2jktA1 ASN 124 HD22 -0.58 0.12 0.03 -0.04 7.74 7.27 2jktA1 PRO 125 HA -0.04 0.11 0.22 -0.51 4.44 4.23 2jktA1 PRO 125 HB2 -0.08 0.02 -0.01 -0.04 2.28 2.17 2jktA1 PRO 125 HB3 -0.05 -0.03 0.06 -0.04 2.02 1.95 2jktA1 PRO 125 HG2 -0.07 0.06 0.10 -0.04 2.03 2.08 2jktA1 PRO 125 HG3 -0.05 0.13 0.08 -0.04 2.03 2.15 2jktA1 PRO 125 HD2 -0.14 0.03 0.21 -0.04 3.68 3.74 2jktA1 PRO 125 HD3 -0.08 0.35 0.31 -0.04 3.65 4.19 2jktA1 THR 126 H -0.21 0.18 -0.08 -0.55 8.28 7.62 2jktA1 THR 126 HA -0.07 0.10 0.39 -0.75 4.39 4.05 2jktA1 THR 126 HB -0.34 0.02 0.01 -0.04 4.32 3.97 2jktA1 THR 126 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.14 2jktA1 PHE 127 H -0.21 0.09 -0.36 -0.55 8.34 7.32 2jktA1 PHE 127 HA 0.05 0.09 0.51 -0.75 4.62 4.51 2jktA1 PHE 127 HB2 0.02 0.12 0.06 -0.04 3.15 3.31 2jktA1 PHE 127 HB3 0.05 0.03 -0.03 -0.04 3.06 3.07 2jktA1 PHE 127 HD2 0.06 0.01 -0.11 -0.04 7.28 7.21 2jktA1 PHE 127 HE2 0.07 -0.04 -0.10 -0.04 7.38 7.27 2jktA1 PHE 127 HZ 0.05 0.16 -0.01 -0.04 7.32 7.47 2jktA1 MET 128 H 0.08 0.71 -0.02 -0.55 8.47 8.69 2jktA1 MET 128 HA 0.03 0.05 0.12 -0.75 4.52 3.97 2jktA1 MET 128 HB2 -0.00 -0.07 0.03 -0.04 2.15 2.07 2jktA1 MET 128 HB3 -0.00 -0.02 -0.07 -0.04 2.03 1.90 2jktA1 MET 128 HG2 0.04 0.15 -0.01 -0.04 2.63 2.77 2jktA1 MET 128 HG3 0.03 0.15 -0.19 -0.04 2.56 2.52 2jktA1 MET 128 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 2jktA1 GLY 129 H -0.01 0.48 -0.45 -0.55 8.43 7.90 2jktA1 GLY 129 HA2 -0.00 0.02 0.32 -0.51 4.01 3.83 2jktA1 GLY 129 HA3 -0.09 0.06 0.20 -0.51 4.01 3.68 2jktA1 LEU 130 H -0.02 0.42 -0.12 -0.55 8.37 8.11 2jktA1 LEU 130 HA -0.21 -0.01 0.25 -0.75 4.35 3.63 2jktA1 LEU 130 HB2 0.07 0.10 0.15 -0.04 1.64 1.93 2jktA1 LEU 130 HB3 -0.25 -0.01 -0.08 -0.04 1.64 1.26 2jktA1 LEU 130 HG 0.12 0.04 0.05 -0.04 1.64 1.81 2jktA1 LEU 130 HD13 0.22 -0.02 -0.12 -0.04 0.93 0.96 2jktA1 LEU 130 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 2jktA1 ALA 131 H -0.15 0.43 -0.65 -0.55 8.40 7.49 2jktA1 ALA 131 HA -0.51 0.01 0.48 -0.75 4.34 3.57 2jktA1 ALA 131 HB3 -0.13 0.03 0.04 -0.04 1.41 1.32 2jktA1 LEU 132 H -0.09 0.67 0.12 -0.55 8.37 8.53 2jktA1 LEU 132 HA -0.11 -0.02 0.35 -0.75 4.35 3.82 2jktA1 LEU 132 HB2 0.06 0.07 0.13 -0.04 1.64 1.86 2jktA1 LEU 132 HB3 -0.01 -0.02 -0.14 -0.04 1.64 1.43 2jktA1 LEU 132 HG -0.04 0.17 0.03 -0.04 1.64 1.76 2jktA1 LEU 132 HD13 -0.02 -0.04 -0.14 -0.04 0.93 0.69 2jktA1 LEU 132 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 2jktA1 HIS 133 H 0.06 0.60 -0.47 -0.55 8.41 8.05 2jktA1 HIS 133 HA -0.08 0.08 0.47 -0.75 4.63 4.34 2jktA1 HIS 133 HB2 -0.13 0.09 -0.07 -0.04 3.26 3.11 2jktA1 HIS 133 HB3 -0.08 -0.01 -0.13 -0.04 3.20 2.94 2jktA1 HIS 133 HD2 -0.07 0.01 -0.14 -0.04 6.97 6.72 2jktA1 HIS 133 HE1 -0.03 -0.02 -0.09 -0.04 7.75 7.58 2jktA1 CYS 134 H -0.19 0.41 -0.12 -0.55 8.50 8.06 2jktA1 CYS 134 HA -0.03 0.05 0.48 -0.75 4.58 4.32 2jktA1 CYS 134 HB2 -0.34 0.05 0.14 -0.04 2.97 2.78 2jktA1 CYS 134 HB3 -0.22 0.07 0.18 -0.04 2.97 2.95 2jktA1 ILE 135 H -0.14 0.69 -0.09 -0.55 8.25 8.16 2jktA1 ILE 135 HA -0.05 -0.08 0.42 -0.75 4.18 3.71 2jktA1 ILE 135 HB -0.14 0.15 0.07 -0.04 1.89 1.93 2jktA1 ILE 135 HG12 -0.27 -0.09 -0.07 -0.04 1.49 1.03 2jktA1 ILE 135 HG13 -0.31 0.05 -0.05 -0.04 1.21 0.87 2jktA1 ILE 135 HG23 -0.04 -0.01 -0.21 -0.04 0.93 0.63 2jktA1 ILE 135 HD13 -0.64 -0.01 -0.15 -0.04 0.88 0.04 2jktA1 ALA 136 H -0.08 0.34 -0.36 -0.55 8.40 7.75 2jktA1 ALA 136 HA -0.05 0.05 0.26 -0.75 4.34 3.84 2jktA1 ALA 136 HB3 -0.13 -0.00 0.06 -0.04 1.41 1.30 2jktA1 ASN 137 H -0.04 0.39 -0.25 -0.55 8.53 8.08 2jktA1 ASN 137 HA -0.03 0.09 0.65 -0.75 4.76 4.71 2jktA1 ASN 137 HB2 -0.01 0.01 0.10 -0.04 2.88 2.95 2jktA1 ASN 137 HB3 -0.00 -0.01 0.01 -0.04 2.79 2.74 2jktA1 ASN 137 HD21 0.04 -0.11 -0.09 -0.04 7.03 6.83 2jktA1 ASN 137 HD22 0.02 -0.04 -0.10 -0.04 7.74 7.58 2jktA1 VAL 138 H -0.01 0.34 -0.20 -0.55 8.24 7.81 2jktA1 VAL 138 HA 0.01 0.20 0.79 -0.75 4.13 4.38 2jktA1 VAL 138 HB 0.02 -0.01 0.18 -0.04 2.12 2.26 2jktA1 VAL 138 HG13 0.03 -0.11 -0.07 -0.04 0.97 0.77 2jktA1 VAL 138 HG23 0.02 0.03 0.01 -0.04 0.95 0.98 2jktA1 GLY 139 H 0.01 0.40 0.19 -0.55 8.43 8.47 2jktA1 GLY 139 HA2 0.02 -0.03 0.26 -0.51 4.01 3.75 2jktA1 GLY 139 HA3 0.01 0.13 0.19 -0.51 4.01 3.82 2jktA1 SER 140 H 0.03 -0.01 -0.31 -0.55 8.46 7.62 2jktA1 SER 140 HA 0.02 0.18 0.42 -0.75 4.49 4.35 2jktA1 SER 140 HB2 0.02 -0.04 0.09 -0.04 3.95 3.98 2jktA1 SER 140 HB3 0.03 0.15 0.04 -0.04 3.93 4.11 2jktA1 ARG 141 H 0.01 0.20 0.18 -0.55 8.46 8.30 2jktA1 ARG 141 HA 0.02 0.16 0.40 -0.75 4.34 4.16 2jktA1 ARG 141 HB2 0.01 0.13 0.14 -0.04 1.90 2.13 2jktA1 ARG 141 HB3 0.01 -0.07 0.13 -0.04 1.80 1.83 2jktA1 ARG 141 HG2 0.00 -0.00 -0.03 -0.04 1.67 1.60 2jktA1 ARG 141 HG3 0.00 -0.04 -0.24 -0.04 1.67 1.36 2jktA1 ARG 141 HD2 0.00 0.03 0.04 -0.04 3.22 3.25 2jktA1 ARG 141 HD3 -0.00 0.06 0.03 -0.04 3.22 3.27 2jktA1 GLU 142 H 0.02 0.06 -0.27 -0.55 8.60 7.86 2jktA1 GLU 142 HA 0.01 0.08 0.27 -0.75 4.29 3.89 2jktA1 GLU 142 HB2 0.03 -0.05 0.01 -0.04 2.09 2.05 2jktA1 GLU 142 HB3 0.02 0.06 -0.08 -0.04 1.99 1.95 2jktA1 GLU 142 HG2 0.01 0.01 -0.03 -0.04 2.34 2.29 2jktA1 GLU 142 HG3 0.00 0.04 0.00 -0.04 2.34 2.34 2jktA1 MET 143 H 0.07 0.18 -0.35 -0.55 8.47 7.81 2jktA1 MET 143 HA 0.17 0.05 0.38 -0.75 4.52 4.36 2jktA1 MET 143 HB2 0.11 0.13 0.04 -0.04 2.15 2.39 2jktA1 MET 143 HB3 0.28 -0.00 -0.06 -0.04 2.03 2.21 2jktA1 MET 143 HG2 0.21 0.01 -0.05 -0.04 2.63 2.76 2jktA1 MET 143 HG3 0.10 -0.07 -0.00 -0.04 2.56 2.54 2jktA1 MET 143 HE3 0.07 0.01 -0.08 -0.04 2.10 2.06 2jktA1 ALA 144 H 0.07 0.52 -0.10 -0.55 8.40 8.34 2jktA1 ALA 144 HA 0.08 -0.02 0.36 -0.75 4.34 4.00 2jktA1 ALA 144 HB3 0.03 0.07 0.06 -0.04 1.41 1.53 2jktA1 GLU 145 H 0.01 0.43 -0.56 -0.55 8.60 7.93 2jktA1 GLU 145 HA -0.02 0.02 0.30 -0.75 4.29 3.84 2jktA1 GLU 145 HB2 -0.03 0.21 0.13 -0.04 2.09 2.36 2jktA1 GLU 145 HB3 -0.04 -0.06 0.02 -0.04 1.99 1.87 2jktA1 GLU 145 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.25 2jktA1 GLU 145 HG3 -0.00 0.16 -0.02 -0.04 2.34 2.44 2jktA1 ALA 146 H -0.13 0.33 -0.02 -0.55 8.40 8.03 2jktA1 ALA 146 HA -0.28 0.09 0.54 -0.75 4.34 3.93 2jktA1 ALA 146 HB3 -0.69 -0.02 0.11 -0.04 1.41 0.77 2jktA1 PHE 147 H -0.02 0.52 -0.04 -0.55 8.34 8.25 2jktA1 PHE 147 HA -0.00 0.18 1.02 -0.75 4.62 5.06 2jktA1 PHE 147 HB2 -0.01 0.05 -0.12 -0.04 3.15 3.03 2jktA1 PHE 147 HB3 -0.01 -0.07 0.02 -0.04 3.06 2.96 2jktA1 PHE 147 HD2 0.00 0.02 -0.09 -0.04 7.28 7.18 2jktA1 PHE 147 HE2 0.02 -0.03 -0.08 -0.04 7.38 7.25 2jktA1 PHE 147 HZ 0.02 0.17 0.05 -0.04 7.32 7.52 2jktA1 ALA 148 H 0.06 0.66 0.11 -0.55 8.40 8.69 2jktA1 ALA 148 HA 0.04 -0.03 0.41 -0.75 4.34 4.00 2jktA1 ALA 148 HB3 0.04 0.04 0.07 -0.04 1.41 1.53 2jktA1 GLY 149 H 0.02 0.09 -0.61 -0.55 8.43 7.38 2jktA1 GLY 149 HA2 0.04 0.09 0.36 -0.51 4.01 3.98 2jktA1 GLY 149 HA3 0.02 0.03 0.22 -0.51 4.01 3.78 2jktA1 GLU 150 H 0.07 0.31 -0.08 -0.55 8.60 8.35 2jktA1 GLU 150 HA 0.02 0.09 0.54 -0.75 4.29 4.18 2jktA1 GLU 150 HB2 0.13 0.05 0.11 -0.04 2.09 2.35 2jktA1 GLU 150 HB3 0.07 -0.02 -0.03 -0.04 1.99 1.97 2jktA1 GLU 150 HG2 0.05 -0.02 -0.00 -0.04 2.34 2.33 2jktA1 GLU 150 HG3 0.04 -0.03 -0.09 -0.04 2.34 2.22 2jktA1 ILE 151 H 0.00 0.47 -0.07 -0.55 8.25 8.10 2jktA1 ILE 151 HA -0.05 -0.00 0.39 -0.75 4.18 3.77 2jktA1 ILE 151 HB -0.10 0.12 0.03 -0.04 1.89 1.90 2jktA1 ILE 151 HG12 0.04 0.31 0.02 -0.04 1.49 1.81 2jktA1 ILE 151 HG13 -0.01 -0.01 -0.13 -0.04 1.21 1.01 2jktA1 ILE 151 HG23 -0.09 -0.05 -0.00 -0.04 0.93 0.74 2jktA1 ILE 151 HD13 -0.05 -0.03 -0.07 -0.04 0.88 0.70 2jktA1 PRO 152 HA -0.47 0.06 0.40 -0.51 4.44 3.92 2jktA1 PRO 152 HB2 -0.38 -0.01 0.03 -0.04 2.28 1.88 2jktA1 PRO 152 HB3 -1.67 -0.04 0.02 -0.04 2.02 0.29 2jktA1 PRO 152 HG2 -0.23 0.11 0.08 -0.04 2.03 1.95 2jktA1 PRO 152 HG3 -0.59 0.05 0.05 -0.04 2.03 1.49 2jktA1 PRO 152 HD2 -0.11 0.21 -0.52 -0.04 3.68 3.22 2jktA1 PRO 152 HD3 -0.15 0.23 -0.01 -0.04 3.65 3.68 2jktA1 LYS 153 H -0.09 0.28 -0.23 -0.55 8.42 7.83 2jktA1 LYS 153 HA 0.02 -0.06 0.23 -0.75 4.32 3.77 2jktA1 LYS 153 HB2 0.00 0.27 0.15 -0.04 1.87 2.25 2jktA1 LYS 153 HB3 0.02 -0.05 0.00 -0.04 1.79 1.72 2jktA1 LYS 153 HG2 0.05 -0.09 0.07 -0.04 1.46 1.45 2jktA1 LYS 153 HG3 0.02 0.17 0.17 -0.04 1.46 1.78 2jktA1 LYS 153 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 2jktA1 LYS 153 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 2jktA1 LYS 153 HE2 0.05 0.08 0.01 -0.04 2.99 3.09 2jktA1 LYS 153 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 2jktA1 ILE 154 H -0.04 0.39 -0.47 -0.55 8.25 7.58 2jktA1 ILE 154 HA -0.00 -0.02 0.47 -0.75 4.18 3.87 2jktA1 ILE 154 HB -0.04 0.12 0.16 -0.04 1.89 2.08 2jktA1 ILE 154 HG12 -0.00 -0.05 -0.00 -0.04 1.49 1.40 2jktA1 ILE 154 HG13 -0.01 0.36 0.07 -0.04 1.21 1.59 2jktA1 ILE 154 HG23 -0.02 -0.03 -0.20 -0.04 0.93 0.64 2jktA1 ILE 154 HD13 -0.02 -0.04 -0.05 -0.04 0.88 0.73 2jktA1 LEU 155 H -0.07 0.57 0.08 -0.55 8.37 8.40 2jktA1 LEU 155 HA -0.03 -0.08 0.29 -0.75 4.35 3.78 2jktA1 LEU 155 HB2 -0.11 0.04 0.07 -0.04 1.64 1.59 2jktA1 LEU 155 HB3 -0.11 0.05 0.16 -0.04 1.64 1.70 2jktA1 LEU 155 HG -0.01 0.01 -0.17 -0.04 1.64 1.43 2jktA1 LEU 155 HD13 -0.03 -0.04 0.04 -0.04 0.93 0.85 2jktA1 LEU 155 HD23 -0.11 -0.02 -0.11 -0.04 0.89 0.61 2jktA1 VAL 156 H 0.00 0.36 -0.30 -0.55 8.24 7.75 2jktA1 VAL 156 HA 0.07 0.14 0.39 -0.75 4.13 3.98 2jktA1 VAL 156 HB 0.12 -0.06 -0.06 -0.04 2.12 2.08 2jktA1 VAL 156 HG13 0.20 -0.02 -0.16 -0.04 0.97 0.95 2jktA1 VAL 156 HG23 0.10 0.04 -0.17 -0.04 0.95 0.88 2jktA1 ALA 157 H 0.02 0.31 -0.21 -0.55 8.40 7.97 2jktA1 ALA 157 HA 0.04 -0.08 0.39 -0.75 4.34 3.93 2jktA1 ALA 157 HB3 0.02 0.03 0.16 -0.04 1.41 1.58 2jktA1 GLY 158 H 0.03 0.05 0.21 -0.55 8.43 8.17 2jktA1 GLY 158 HA2 0.04 0.19 0.43 -0.51 4.01 4.15 2jktA1 GLY 158 HA3 0.03 -0.03 0.37 -0.51 4.01 3.87 2jktA1 ASP 159 H 0.02 0.03 -0.07 -0.55 8.40 7.82 2jktA1 ASP 159 HA 0.01 0.13 0.42 -0.75 4.63 4.44 2jktA1 ASP 159 HB2 0.01 -0.00 0.10 -0.04 2.71 2.77 2jktA1 ASP 159 HB3 0.01 -0.02 0.06 -0.04 2.70 2.71 2jktA1 THR 160 H 0.01 0.23 -0.52 -0.55 8.28 7.45 2jktA1 THR 160 HA -0.01 -0.05 0.34 -0.75 4.39 3.92 2jktA1 THR 160 HB -0.01 0.12 -0.08 -0.04 4.32 4.31 2jktA1 THR 160 HG23 -0.02 -0.03 -0.13 -0.04 1.22 1.00 2jktA1 MET 161 H -0.02 0.06 0.16 -0.55 8.47 8.11 2jktA1 MET 161 HA -0.03 0.14 0.45 -0.75 4.52 4.33 2jktA1 MET 161 HB2 -0.04 -0.12 0.09 -0.04 2.15 2.04 2jktA1 MET 161 HB3 -0.05 -0.11 0.09 -0.04 2.03 1.92 2jktA1 MET 161 HG2 -0.03 0.13 0.14 -0.04 2.63 2.83 2jktA1 MET 161 HG3 -0.04 -0.05 0.07 -0.04 2.56 2.51 2jktA1 MET 161 HE3 -0.03 0.02 0.06 -0.04 2.10 2.11 2jktA1 ASP 162 H -0.07 0.17 0.19 -0.55 8.40 8.15 2jktA1 ASP 162 HA -0.12 0.21 0.41 -0.75 4.63 4.37 2jktA1 ASP 162 HB2 -0.17 -0.03 0.17 -0.04 2.71 2.63 2jktA1 ASP 162 HB3 -0.59 -0.04 0.01 -0.04 2.70 2.05 2jktA1 SER 163 H -0.10 0.08 -0.12 -0.55 8.46 7.78 2jktA1 SER 163 HA -0.08 0.09 0.32 -0.75 4.49 4.06 2jktA1 SER 163 HB2 -0.04 0.06 0.02 -0.04 3.95 3.96 2jktA1 SER 163 HB3 -0.05 -0.03 0.06 -0.04 3.93 3.86 2jktA1 VAL 164 H -0.05 0.05 -0.44 -0.55 8.24 7.24 2jktA1 VAL 164 HA -0.01 0.07 0.51 -0.75 4.13 3.95 2jktA1 VAL 164 HB -0.03 0.05 0.02 -0.04 2.12 2.12 2jktA1 VAL 164 HG13 -0.02 0.03 -0.20 -0.04 0.97 0.74 2jktA1 VAL 164 HG23 -0.03 -0.03 -0.06 -0.04 0.95 0.79 2jktA1 LYS 165 H -0.05 0.72 -0.09 -0.55 8.42 8.44 2jktA1 LYS 165 HA -0.03 0.08 0.38 -0.75 4.32 4.00 2jktA1 LYS 165 HB2 -0.06 -0.03 0.15 -0.04 1.87 1.88 2jktA1 LYS 165 HB3 -0.04 -0.05 -0.01 -0.04 1.79 1.65 2jktA1 LYS 165 HG2 -0.01 0.23 0.12 -0.04 1.46 1.75 2jktA1 LYS 165 HG3 -0.02 -0.02 -0.08 -0.04 1.46 1.30 2jktA1 LYS 165 HD2 -0.01 -0.19 0.00 -0.04 1.69 1.45 2jktA1 LYS 165 HD3 0.01 0.13 0.03 -0.04 1.68 1.81 2jktA1 LYS 165 HE2 -0.00 0.14 -0.07 -0.04 2.99 3.02 2jktA1 LYS 165 HE3 -0.02 -0.18 -0.12 -0.04 2.99 2.63 2jktA1 GLN 166 H -0.07 0.55 -0.26 -0.55 8.47 8.15 2jktA1 GLN 166 HA -0.03 0.01 0.28 -0.75 4.36 3.87 2jktA1 GLN 166 HB2 -0.03 0.13 0.10 -0.04 2.15 2.31 2jktA1 GLN 166 HB3 -0.01 -0.01 -0.09 -0.04 2.02 1.87 2jktA1 GLN 166 HG2 -0.00 0.12 -0.14 -0.04 2.40 2.33 2jktA1 GLN 166 HG3 -0.11 0.04 -0.14 -0.04 2.39 2.14 2jktA1 GLN 166 HE21 0.13 -0.02 -0.09 -0.04 6.97 6.95 2jktA1 GLN 166 HE22 -0.08 -0.04 -0.18 -0.04 7.69 7.35 2jktA1 SER 167 H -0.01 0.36 -0.18 -0.55 8.46 8.08 2jktA1 SER 167 HA -0.07 0.03 0.32 -0.75 4.49 4.01 2jktA1 SER 167 HB2 0.06 0.02 0.10 -0.04 3.95 4.09 2jktA1 SER 167 HB3 0.03 -0.02 -0.10 -0.04 3.93 3.80 2jktA1 ALA 168 H -0.03 0.88 -0.13 -0.55 8.40 8.57 2jktA1 ALA 168 HA -0.06 -0.04 0.40 -0.75 4.34 3.88 2jktA1 ALA 168 HB3 -0.05 0.03 0.07 -0.04 1.41 1.42 2jktA1 ALA 169 H -0.06 0.60 -0.20 -0.55 8.40 8.19 2jktA1 ALA 169 HA -0.09 0.01 0.41 -0.75 4.34 3.91 2jktA1 ALA 169 HB3 -0.05 0.04 -0.01 -0.04 1.41 1.35 2jktA1 LEU 170 H -0.07 0.43 -0.09 -0.55 8.37 8.11 2jktA1 LEU 170 HA -0.06 0.05 0.40 -0.75 4.35 3.98 2jktA1 LEU 170 HB2 -0.10 0.04 0.06 -0.04 1.64 1.60 2jktA1 LEU 170 HB3 -0.09 -0.01 0.05 -0.04 1.64 1.56 2jktA1 LEU 170 HG -0.06 0.09 0.03 -0.04 1.64 1.66 2jktA1 LEU 170 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.77 2jktA1 LEU 170 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 2jktA1 CYS 171 H -0.08 0.35 -0.56 -0.55 8.50 7.67 2jktA1 CYS 171 HA -0.08 0.08 0.59 -0.75 4.58 4.41 2jktA1 CYS 171 HB2 -0.09 0.13 0.07 -0.04 2.97 3.05 2jktA1 CYS 171 HB3 -0.08 0.06 0.15 -0.04 2.97 3.06 2jktA1 LEU 172 H -0.08 0.61 0.03 -0.55 8.37 8.38 2jktA1 LEU 172 HA -0.05 -0.02 0.41 -0.75 4.35 3.94 2jktA1 LEU 172 HB2 -0.15 0.09 0.11 -0.04 1.64 1.65 2jktA1 LEU 172 HB3 -0.12 0.16 0.11 -0.04 1.64 1.75 2jktA1 LEU 172 HG -0.16 0.02 -0.14 -0.04 1.64 1.32 2jktA1 LEU 172 HD13 -0.15 -0.02 0.03 -0.04 0.93 0.74 2jktA1 LEU 172 HD23 -0.57 -0.02 -0.11 -0.04 0.89 0.15 2jktA1 LEU 173 H -0.05 0.40 -0.36 -0.55 8.37 7.81 2jktA1 LEU 173 HA 0.01 0.04 0.38 -0.75 4.35 4.03 2jktA1 LEU 173 HB2 -0.06 0.06 0.04 -0.04 1.64 1.65 2jktA1 LEU 173 HB3 -0.04 0.10 -0.03 -0.04 1.64 1.64 2jktA1 LEU 173 HG -0.01 0.01 -0.13 -0.04 1.64 1.46 2jktA1 LEU 173 HD13 -0.09 -0.02 0.01 -0.04 0.93 0.79 2jktA1 LEU 173 HD23 -0.05 -0.01 -0.22 -0.04 0.89 0.57 2jktA1 ARG 174 H -0.02 0.32 -0.39 -0.55 8.46 7.83 2jktA1 ARG 174 HA 0.02 0.07 0.57 -0.75 4.34 4.24 2jktA1 ARG 174 HB2 -0.02 0.03 0.13 -0.04 1.90 2.00 2jktA1 ARG 174 HB3 -0.02 0.16 0.17 -0.04 1.80 2.07 2jktA1 ARG 174 HG2 -0.02 0.16 -0.03 -0.04 1.67 1.74 2jktA1 ARG 174 HG3 0.00 -0.09 -0.31 -0.04 1.67 1.23 2jktA1 ARG 174 HD2 0.01 -0.09 0.02 -0.04 3.22 3.11 2jktA1 ARG 174 HD3 -0.00 -0.02 0.03 -0.04 3.22 3.19 2jktA1 LEU 175 H 0.02 0.39 -0.17 -0.55 8.37 8.06 2jktA1 LEU 175 HA 0.03 0.04 0.52 -0.75 4.35 4.19 2jktA1 LEU 175 HB2 0.03 0.14 0.10 -0.04 1.64 1.87 2jktA1 LEU 175 HB3 0.04 -0.04 0.01 -0.04 1.64 1.60 2jktA1 LEU 175 HG 0.01 0.16 -0.09 -0.04 1.64 1.68 2jktA1 LEU 175 HD13 0.04 -0.03 -0.14 -0.04 0.93 0.76 2jktA1 LEU 175 HD23 0.04 -0.03 -0.09 -0.04 0.89 0.77 2jktA1 TYR 176 H 0.16 0.45 -0.27 -0.55 8.29 8.08 2jktA1 TYR 176 HA 0.04 0.06 0.39 -0.75 4.56 4.30 2jktA1 TYR 176 HB2 0.05 -0.02 0.03 -0.04 3.06 3.09 2jktA1 TYR 176 HB3 0.02 0.05 0.06 -0.04 2.98 3.08 2jktA1 TYR 176 HD2 0.09 0.03 -0.20 -0.04 7.15 7.03 2jktA1 TYR 176 HE2 0.09 0.03 -0.03 -0.04 6.85 6.90 2jktA1 ARG 177 H 0.13 0.32 -0.33 -0.55 8.46 8.03 2jktA1 ARG 177 HA 0.05 0.09 0.61 -0.75 4.34 4.34 2jktA1 ARG 177 HB2 0.05 0.08 0.09 -0.04 1.90 2.08 2jktA1 ARG 177 HB3 0.04 -0.07 0.07 -0.04 1.80 1.81 2jktA1 ARG 177 HG2 0.16 -0.03 -0.03 -0.04 1.67 1.73 2jktA1 ARG 177 HG3 0.12 0.32 0.07 -0.04 1.67 2.14 2jktA1 ARG 177 HD2 0.03 -0.01 -0.03 -0.04 3.22 3.16 2jktA1 ARG 177 HD3 0.04 -0.04 -0.00 -0.04 3.22 3.18 2jktA1 THR 178 H 0.02 0.10 -0.59 -0.55 8.28 7.26 2jktA1 THR 178 HA -0.00 0.07 0.58 -0.75 4.39 4.29 2jktA1 THR 178 HB 0.02 -0.01 0.24 -0.04 4.32 4.53 2jktA1 THR 178 HG23 0.01 -0.05 -0.20 -0.04 1.22 0.94 2jktA1 SER 179 H -0.02 0.71 -0.07 -0.55 8.46 8.52 2jktA1 SER 179 HA -0.04 0.15 0.76 -0.75 4.49 4.61 2jktA1 SER 179 HB2 -0.00 -0.06 0.21 -0.04 3.95 4.06 2jktA1 SER 179 HB3 -0.01 -0.06 0.12 -0.04 3.93 3.93 2jktA1 PRO 180 HA -0.42 0.11 0.38 -0.51 4.44 3.99 2jktA1 PRO 180 HB2 -0.19 -0.06 0.00 -0.04 2.28 1.99 2jktA1 PRO 180 HB3 -0.60 0.07 0.12 -0.04 2.02 1.56 2jktA1 PRO 180 HG2 -0.15 -0.04 0.03 -0.04 2.03 1.83 2jktA1 PRO 180 HG3 -0.29 0.30 0.06 -0.04 2.03 2.07 2jktA1 PRO 180 HD2 -0.09 -0.01 0.05 -0.04 3.68 3.60 2jktA1 PRO 180 HD3 -0.09 0.23 -0.44 -0.04 3.65 3.30 2jktA1 ASP 181 H -0.06 0.01 -0.49 -0.55 8.40 7.31 2jktA1 ASP 181 HA -0.01 0.09 0.39 -0.75 4.63 4.35 2jktA1 ASP 181 HB2 0.00 -0.00 -0.08 -0.04 2.71 2.59 2jktA1 ASP 181 HB3 -0.01 -0.01 0.04 -0.04 2.70 2.68 2jktA1 LEU 182 H 0.00 0.22 -0.10 -0.55 8.37 7.94 2jktA1 LEU 182 HA 0.04 -0.03 0.18 -0.75 4.35 3.79 2jktA1 LEU 182 HB2 0.02 0.11 0.09 -0.04 1.64 1.83 2jktA1 LEU 182 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.58 2jktA1 LEU 182 HG 0.01 -0.06 -0.03 -0.04 1.64 1.52 2jktA1 LEU 182 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.73 2jktA1 LEU 182 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 2jktA1 VAL 183 H 0.06 0.29 -0.62 -0.55 8.24 7.43 2jktA1 VAL 183 HA 0.19 0.07 0.88 -0.75 4.13 4.51 2jktA1 VAL 183 HB 0.37 0.09 0.13 -0.04 2.12 2.66 2jktA1 VAL 183 HG13 0.25 -0.02 -0.03 -0.04 0.97 1.12 2jktA1 VAL 183 HG23 0.12 -0.01 -0.22 -0.04 0.95 0.81 2jktA1 PRO 184 HA 0.13 0.17 0.45 -0.51 4.44 4.68 2jktA1 PRO 184 HB2 0.17 -0.28 0.18 -0.04 2.28 2.31 2jktA1 PRO 184 HB3 0.10 0.04 0.14 -0.04 2.02 2.26 2jktA1 PRO 184 HG2 0.26 -0.07 0.08 -0.04 2.03 2.25 2jktA1 PRO 184 HG3 0.15 0.11 0.04 -0.04 2.03 2.28 2jktA1 PRO 184 HD2 0.45 -0.03 0.11 -0.04 3.68 4.17 2jktA1 PRO 184 HD3 0.20 0.52 0.31 -0.04 3.65 4.63 2jktA1 MET 185 H -0.00 0.08 0.04 -0.55 8.47 8.05 2jktA1 MET 185 HA -0.33 0.15 0.54 -0.75 4.52 4.13 2jktA1 MET 185 HB2 -0.11 -0.04 0.13 -0.04 2.15 2.08 2jktA1 MET 185 HB3 -0.23 -0.03 0.21 -0.04 2.03 1.94 2jktA1 MET 185 HG2 0.07 0.00 -0.44 -0.04 2.63 2.22 2jktA1 MET 185 HG3 0.01 -0.04 -0.02 -0.04 2.56 2.48 2jktA1 MET 185 HE3 0.03 -0.06 0.02 -0.04 2.10 2.05 2jktA1 GLY 186 H -0.34 0.14 -0.03 -0.55 8.43 7.65 2jktA1 GLY 186 HA2 -0.21 0.12 0.22 -0.51 4.01 3.62 2jktA1 GLY 186 HA3 -0.28 -0.03 0.42 -0.51 4.01 3.62 2jktA1 ASP 187 H -0.15 0.16 0.17 -0.55 8.40 8.03 2jktA1 ASP 187 HA -0.16 0.18 0.52 -0.75 4.63 4.41 2jktA1 ASP 187 HB2 -0.01 0.04 0.06 -0.04 2.71 2.75 2jktA1 ASP 187 HB3 -0.04 0.04 0.10 -0.04 2.70 2.76 2jktA1 TRP 188 H -0.31 0.05 -0.18 -0.55 7.97 6.98 2jktA1 TRP 188 HA 0.04 0.11 0.31 -0.75 4.62 4.33 2jktA1 TRP 188 HB2 0.05 0.08 -0.10 -0.04 3.23 3.22 2jktA1 TRP 188 HB3 0.04 0.04 -0.06 -0.04 3.23 3.21 2jktA1 TRP 188 HD1 0.04 -0.00 -0.01 -0.04 7.22 7.20 2jktA1 TRP 188 HE1 0.05 0.05 0.00 -0.04 10.20 10.26 2jktA1 TRP 188 HE3 0.10 -0.02 -0.41 -0.04 7.59 7.21 2jktA1 TRP 188 HZ2 0.09 0.09 -0.26 -0.04 7.44 7.33 2jktA1 TRP 188 HZ3 0.15 0.04 -0.15 -0.04 7.13 7.13 2jktA1 TRP 188 HH2 0.14 0.18 -0.11 -0.04 7.19 7.35 2jktA1 THR 189 H -0.64 0.22 -0.67 -0.55 8.28 6.64 2jktA1 THR 189 HA 0.14 0.05 0.19 -0.75 4.39 4.02 2jktA1 THR 189 HB -0.34 0.08 0.09 -0.04 4.32 4.11 2jktA1 THR 189 HG23 -0.32 -0.00 -0.15 -0.04 1.22 0.71 2jktA1 SER 190 H -0.07 0.24 -0.08 -0.55 8.46 8.00 2jktA1 SER 190 HA 0.05 0.05 0.37 -0.75 4.49 4.20 2jktA1 SER 190 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.98 2jktA1 SER 190 HB3 -0.04 0.04 0.13 -0.04 3.93 4.01 2jktA1 ARG 191 H 0.11 0.27 -0.62 -0.55 8.46 7.68 2jktA1 ARG 191 HA 0.13 0.10 0.79 -0.75 4.34 4.61 2jktA1 ARG 191 HB2 0.13 0.01 0.04 -0.04 1.90 2.03 2jktA1 ARG 191 HB3 0.13 0.05 0.06 -0.04 1.80 2.00 2jktA1 ARG 191 HG2 0.00 0.00 0.01 -0.04 1.67 1.64 2jktA1 ARG 191 HG3 0.02 -0.04 -0.10 -0.04 1.67 1.51 2jktA1 ARG 191 HD2 0.05 0.09 -0.01 -0.04 3.22 3.31 2jktA1 ARG 191 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.12 2jktA1 VAL 192 H 0.24 0.59 -0.04 -0.55 8.24 8.47 2jktA1 VAL 192 HA 0.15 0.15 0.77 -0.75 4.13 4.46 2jktA1 VAL 192 HB 0.36 0.10 0.07 -0.04 2.12 2.61 2jktA1 VAL 192 HG13 0.11 -0.01 -0.20 -0.04 0.97 0.83 2jktA1 VAL 192 HG23 0.33 0.02 -0.14 -0.04 0.95 1.12 2jktA1 VAL 193 H 0.22 0.54 0.08 -0.55 8.24 8.53 2jktA1 VAL 193 HA 0.13 0.06 0.44 -0.75 4.13 4.00 2jktA1 VAL 193 HB 0.15 0.13 0.10 -0.04 2.12 2.46 2jktA1 VAL 193 HG13 0.11 -0.03 -0.19 -0.04 0.97 0.82 2jktA1 VAL 193 HG23 0.32 0.08 0.02 -0.04 0.95 1.33 2jktA1 HIS 194 H 0.21 0.32 -0.36 -0.55 8.41 8.03 2jktA1 HIS 194 HA 0.04 0.01 0.29 -0.75 4.63 4.22 2jktA1 HIS 194 HB2 0.04 0.12 0.13 -0.04 3.26 3.52 2jktA1 HIS 194 HB3 0.05 0.10 -0.00 -0.04 3.20 3.30 2jktA1 HIS 194 HD2 0.04 0.08 -0.11 -0.04 6.97 6.92 2jktA1 HIS 194 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.69 2jktA1 LEU 195 H 0.09 0.35 -0.95 -0.55 8.37 7.31 2jktA1 LEU 195 HA -0.04 0.01 0.24 -0.75 4.35 3.81 2jktA1 LEU 195 HB2 0.04 0.46 0.06 -0.04 1.64 2.17 2jktA1 LEU 195 HB3 0.01 -0.12 -0.07 -0.04 1.64 1.42 2jktA1 LEU 195 HG 0.08 0.16 0.06 -0.04 1.64 1.90 2jktA1 LEU 195 HD13 0.04 -0.01 0.01 -0.04 0.93 0.93 2jktA1 LEU 195 HD23 0.02 -0.02 -0.00 -0.04 0.89 0.86 2jktA1 LEU 196 H -0.02 0.50 -0.51 -0.55 8.37 7.80 2jktA1 LEU 196 HA -0.02 0.01 0.36 -0.75 4.35 3.94 2jktA1 LEU 196 HB2 -0.01 0.06 0.02 -0.04 1.64 1.67 2jktA1 LEU 196 HB3 -0.01 -0.06 -0.04 -0.04 1.64 1.48 2jktA1 LEU 196 HG 0.02 0.14 0.04 -0.04 1.64 1.80 2jktA1 LEU 196 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 2jktA1 LEU 196 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 2jktA1 ASN 197 H -0.16 0.40 -0.35 -0.55 8.53 7.88 2jktA1 ASN 197 HA -0.06 0.13 0.59 -0.75 4.76 4.66 2jktA1 ASN 197 HB2 -0.32 0.14 0.03 -0.04 2.88 2.69 2jktA1 ASN 197 HB3 -0.10 -0.06 0.09 -0.04 2.79 2.69 2jktA1 ASN 197 HD21 0.01 -0.04 -0.05 -0.04 7.03 6.91 2jktA1 ASN 197 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 2jktA1 ASP 198 H -0.07 0.45 -0.55 -0.55 8.40 7.68 2jktA1 ASP 198 HA -0.04 -0.01 0.33 -0.75 4.63 4.16 2jktA1 ASP 198 HB2 -0.03 0.10 0.11 -0.04 2.71 2.85 2jktA1 ASP 198 HB3 0.01 0.03 0.01 -0.04 2.70 2.70 2jktA1 GLN 199 H 0.02 0.07 0.17 -0.55 8.47 8.18 2jktA1 GLN 199 HA 0.01 0.14 0.42 -0.75 4.36 4.18 2jktA1 GLN 199 HB2 0.03 0.05 0.18 -0.04 2.15 2.38 2jktA1 GLN 199 HB3 0.06 -0.12 0.13 -0.04 2.02 2.05 2jktA1 GLN 199 HG2 0.04 -0.05 -0.04 -0.04 2.40 2.31 2jktA1 GLN 199 HG3 0.03 0.06 0.06 -0.04 2.39 2.49 2jktA1 GLN 199 HE21 0.03 0.00 0.01 -0.04 6.97 6.97 2jktA1 GLN 199 HE22 0.03 -0.01 0.00 -0.04 7.69 7.67 2jktA1 HIS 200 H 0.14 0.05 -0.01 -0.55 8.41 8.04 2jktA1 HIS 200 HA 0.05 0.05 0.53 -0.75 4.63 4.51 2jktA1 HIS 200 HB2 0.03 0.06 0.12 -0.04 3.26 3.43 2jktA1 HIS 200 HB3 0.01 0.04 0.12 -0.04 3.20 3.33 2jktA1 HIS 200 HD2 0.06 0.06 0.02 -0.04 6.97 7.07 2jktA1 HIS 200 HE1 0.13 0.10 -0.07 -0.04 7.75 7.87 2jktA1 LEU 201 H -0.29 0.15 0.20 -0.55 8.37 7.88 2jktA1 LEU 201 HA -0.18 0.27 0.40 -0.75 4.35 4.09 2jktA1 LEU 201 HB2 -1.13 -0.07 0.12 -0.04 1.64 0.52 2jktA1 LEU 201 HB3 -0.83 -0.01 -0.02 -0.04 1.64 0.74 2jktA1 LEU 201 HG -0.15 0.04 0.06 -0.04 1.64 1.54 2jktA1 LEU 201 HD13 -0.16 -0.00 -0.02 -0.04 0.93 0.71 2jktA1 LEU 201 HD23 -0.12 0.04 -0.05 -0.04 0.89 0.73 2jktA1 GLY 202 H -0.36 0.07 -0.14 -0.55 8.43 7.45 2jktA1 GLY 202 HA2 0.02 0.11 0.39 -0.51 4.01 4.01 2jktA1 GLY 202 HA3 0.37 0.06 0.22 -0.51 4.01 4.14 2jktA1 VAL 203 H 0.55 0.09 -0.48 -0.55 8.24 7.86 2jktA1 VAL 203 HA 0.02 0.08 0.56 -0.75 4.13 4.03 2jktA1 VAL 203 HB 0.10 0.24 0.07 -0.04 2.12 2.49 2jktA1 VAL 203 HG13 0.00 0.05 -0.16 -0.04 0.97 0.82 2jktA1 VAL 203 HG23 -0.12 -0.03 0.02 -0.04 0.95 0.78 2jktA1 VAL 204 H 0.01 0.29 -0.15 -0.55 8.24 7.84 2jktA1 VAL 204 HA -0.02 0.10 0.34 -0.75 4.13 3.80 2jktA1 VAL 204 HB -0.07 0.07 0.17 -0.04 2.12 2.25 2jktA1 VAL 204 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.79 2jktA1 VAL 204 HG23 -0.03 0.05 0.03 -0.04 0.95 0.96 2jktA1 THR 205 H -0.04 0.50 -0.14 -0.55 8.28 8.04 2jktA1 THR 205 HA -0.01 0.05 0.35 -0.75 4.39 4.02 2jktA1 THR 205 HB -0.01 0.02 0.07 -0.04 4.32 4.35 2jktA1 THR 205 HG23 0.01 0.00 -0.18 -0.04 1.22 1.01 2jktA1 ALA 206 H -0.00 0.33 -0.38 -0.55 8.40 7.80 2jktA1 ALA 206 HA -0.03 0.06 0.56 -0.75 4.34 4.18 2jktA1 ALA 206 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 2jktA1 ALA 207 H -0.01 0.72 -0.04 -0.55 8.40 8.52 2jktA1 ALA 207 HA -0.02 0.00 0.39 -0.75 4.34 3.95 2jktA1 ALA 207 HB3 -0.00 0.04 -0.01 -0.04 1.41 1.40 2jktA1 THR 208 H -0.02 0.50 -0.35 -0.55 8.28 7.86 2jktA1 THR 208 HA -0.04 0.02 0.33 -0.75 4.39 3.95 2jktA1 THR 208 HB -0.02 0.07 0.02 -0.04 4.32 4.35 2jktA1 THR 208 HG23 -0.01 -0.03 -0.26 -0.04 1.22 0.88 2jktA1 SER 209 H -0.04 0.30 -0.32 -0.55 8.46 7.86 2jktA1 SER 209 HA -0.04 0.10 0.59 -0.75 4.49 4.39 2jktA1 SER 209 HB2 -0.04 0.07 0.06 -0.04 3.95 4.00 2jktA1 SER 209 HB3 -0.04 -0.01 0.01 -0.04 3.93 3.85 2jktA1 LEU 210 H -0.07 0.37 -0.24 -0.55 8.37 7.88 2jktA1 LEU 210 HA -0.12 0.06 0.41 -0.75 4.35 3.94 2jktA1 LEU 210 HB2 -0.07 0.04 0.03 -0.04 1.64 1.60 2jktA1 LEU 210 HB3 -0.07 0.17 0.09 -0.04 1.64 1.79 2jktA1 LEU 210 HG -0.09 -0.04 -0.22 -0.04 1.64 1.26 2jktA1 LEU 210 HD13 -0.10 0.02 -0.03 -0.04 0.93 0.77 2jktA1 LEU 210 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.75 2jktA1 ILE 211 H -0.12 0.54 -0.13 -0.55 8.25 7.99 2jktA1 ILE 211 HA -0.50 -0.00 0.35 -0.75 4.18 3.27 2jktA1 ILE 211 HB -0.09 0.06 0.08 -0.04 1.89 1.89 2jktA1 ILE 211 HG12 -0.19 -0.09 -0.08 -0.04 1.49 1.09 2jktA1 ILE 211 HG13 -0.09 0.13 -0.05 -0.04 1.21 1.17 2jktA1 ILE 211 HG23 -0.10 -0.01 -0.11 -0.04 0.93 0.66 2jktA1 ILE 211 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.70 2jktA1 THR 212 H -0.12 0.33 -0.47 -0.55 8.28 7.48 2jktA1 THR 212 HA -0.11 0.07 0.40 -0.75 4.39 4.00 2jktA1 THR 212 HB -0.07 0.08 0.12 -0.04 4.32 4.40 2jktA1 THR 212 HG23 -0.06 -0.00 -0.15 -0.04 1.22 0.96 2jktA1 THR 213 H -0.15 0.34 -0.27 -0.55 8.28 7.66 2jktA1 THR 213 HA -0.07 0.14 0.64 -0.75 4.39 4.34 2jktA1 THR 213 HB -0.13 0.06 0.08 -0.04 4.32 4.29 2jktA1 THR 213 HG23 -0.02 -0.00 -0.08 -0.04 1.22 1.08 2jktA1 LEU 214 H -0.32 0.39 -0.20 -0.55 8.37 7.70 2jktA1 LEU 214 HA -0.40 0.13 0.57 -0.75 4.35 3.89 2jktA1 LEU 214 HB2 -0.80 0.02 0.09 -0.04 1.64 0.90 2jktA1 LEU 214 HB3 0.05 -0.06 -0.03 -0.04 1.64 1.56 2jktA1 LEU 214 HG -0.32 0.26 0.02 -0.04 1.64 1.56 2jktA1 LEU 214 HD13 0.23 -0.03 -0.09 -0.04 0.93 1.00 2jktA1 LEU 214 HD23 -0.74 -0.00 -0.08 -0.04 0.89 0.03 2jktA1 ALA 215 H -0.28 0.60 -0.13 -0.55 8.40 8.04 2jktA1 ALA 215 HA 0.34 -0.06 -0.05 -0.75 4.34 3.81 2jktA1 ALA 215 HB3 -0.06 0.03 0.05 -0.04 1.41 1.39 2jktA1 GLN 216 H -0.04 0.21 -0.93 -0.55 8.47 7.16 2jktA1 GLN 216 HA -0.05 0.11 0.37 -0.75 4.36 4.04 2jktA1 GLN 216 HB2 0.01 0.13 0.02 -0.04 2.15 2.26 2jktA1 GLN 216 HB3 0.01 -0.06 0.10 -0.04 2.02 2.03 2jktA1 GLN 216 HG2 -0.07 -0.03 0.00 -0.04 2.40 2.26 2jktA1 GLN 216 HG3 -0.06 0.44 0.13 -0.04 2.39 2.86 2jktA1 GLN 216 HE21 -0.02 -0.07 -0.03 -0.04 6.97 6.80 2jktA1 GLN 216 HE22 -0.05 0.05 -0.03 -0.04 7.69 7.62 2jktA1 LYS 217 H 0.10 0.38 -0.25 -0.55 8.42 8.09 2jktA1 LYS 217 HA 0.07 0.14 0.78 -0.75 4.32 4.55 2jktA1 LYS 217 HB2 0.22 0.06 0.01 -0.04 1.87 2.12 2jktA1 LYS 217 HB3 0.12 -0.08 0.17 -0.04 1.79 1.95 2jktA1 LYS 217 HG2 0.08 0.05 0.00 -0.04 1.46 1.55 2jktA1 LYS 217 HG3 0.11 -0.01 -0.39 -0.04 1.46 1.13 2jktA1 LYS 217 HD2 0.15 0.01 -0.01 -0.04 1.69 1.80 2jktA1 LYS 217 HD3 0.07 -0.07 0.01 -0.04 1.68 1.66 2jktA1 LYS 217 HE2 0.06 -0.04 -0.01 -0.04 2.99 2.97 2jktA1 LYS 217 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.98 2jktA1 ASN 218 H 0.15 0.16 -0.15 -0.55 8.53 8.14 2jktA1 ASN 218 HA 0.08 0.11 0.60 -0.75 4.76 4.81 2jktA1 ASN 218 HB2 0.38 0.01 -0.02 -0.04 2.88 3.21 2jktA1 ASN 218 HB3 0.03 -0.15 0.17 -0.04 2.79 2.79 2jktA1 ASN 218 HD21 0.35 0.08 -0.07 -0.04 7.03 7.34 2jktA1 ASN 218 HD22 0.31 -0.04 -0.06 -0.04 7.74 7.91 2jktA1 PRO 219 HA 0.19 0.12 0.40 -0.51 4.44 4.64 2jktA1 PRO 219 HB2 0.12 -0.09 0.01 -0.04 2.28 2.28 2jktA1 PRO 219 HB3 0.07 0.14 0.11 -0.04 2.02 2.30 2jktA1 PRO 219 HG2 0.05 -0.00 0.00 -0.04 2.03 2.04 2jktA1 PRO 219 HG3 0.00 0.29 0.09 -0.04 2.03 2.37 2jktA1 PRO 219 HD2 0.07 0.05 -0.12 -0.04 3.68 3.64 2jktA1 PRO 219 HD3 0.08 -0.00 -0.31 -0.04 3.65 3.37 2jktA1 GLU 220 H 0.07 0.14 -0.34 -0.55 8.60 7.92 2jktA1 GLU 220 HA 0.07 0.10 0.41 -0.75 4.29 4.12 2jktA1 GLU 220 HB2 -0.00 0.01 0.03 -0.04 2.09 2.09 2jktA1 GLU 220 HB3 -0.01 -0.00 0.02 -0.04 1.99 1.96 2jktA1 GLU 220 HG2 0.04 0.03 0.00 -0.04 2.34 2.38 2jktA1 GLU 220 HG3 0.02 0.01 0.01 -0.04 2.34 2.33 2jktA1 GLU 221 H -0.09 0.31 -0.16 -0.55 8.60 8.11 2jktA1 GLU 221 HA -0.26 0.04 0.41 -0.75 4.29 3.73 2jktA1 GLU 221 HB2 -0.32 -0.02 0.13 -0.04 2.09 1.84 2jktA1 GLU 221 HB3 -1.08 0.12 0.04 -0.04 1.99 1.02 2jktA1 GLU 221 HG2 -0.89 -0.03 -0.01 -0.04 2.34 1.37 2jktA1 GLU 221 HG3 -0.50 -0.07 0.12 -0.04 2.34 1.85 2jktA1 PHE 222 H 0.07 0.35 -0.42 -0.55 8.34 7.79 2jktA1 PHE 222 HA 0.04 0.11 0.83 -0.75 4.62 4.84 2jktA1 PHE 222 HB2 0.20 0.14 0.01 -0.04 3.15 3.46 2jktA1 PHE 222 HB3 0.12 -0.07 0.13 -0.04 3.06 3.21 2jktA1 PHE 222 HD2 0.05 0.04 -0.15 -0.04 7.28 7.18 2jktA1 PHE 222 HE2 0.04 0.01 -0.13 -0.04 7.38 7.25 2jktA1 PHE 222 HZ 0.05 0.02 -0.08 -0.04 7.32 7.26 2jktA1 LYS 223 H 0.05 0.36 -0.17 -0.55 8.42 8.10 2jktA1 LYS 223 HA -0.65 0.11 0.44 -0.75 4.32 3.47 2jktA1 LYS 223 HB2 -0.02 0.15 0.19 -0.04 1.87 2.16 2jktA1 LYS 223 HB3 -0.07 0.03 0.06 -0.04 1.79 1.77 2jktA1 LYS 223 HG2 -0.16 -0.12 0.10 -0.04 1.46 1.24 2jktA1 LYS 223 HG3 -0.22 0.06 0.11 -0.04 1.46 1.36 2jktA1 LYS 223 HD2 -0.01 0.04 0.04 -0.04 1.69 1.72 2jktA1 LYS 223 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.60 2jktA1 LYS 223 HE2 -0.05 -0.09 0.03 -0.04 2.99 2.83 2jktA1 LYS 223 HE3 -0.03 0.05 0.03 -0.04 2.99 3.00 2jktA1 THR 224 H 0.00 0.09 -0.87 -0.55 8.28 6.96 2jktA1 THR 224 HA -0.04 0.08 0.46 -0.75 4.39 4.13 2jktA1 THR 224 HB 0.04 0.02 -0.12 -0.04 4.32 4.23 2jktA1 THR 224 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 2jktA1 SER 225 H 0.03 0.78 -0.13 -0.55 8.46 8.59 2jktA1 SER 225 HA 0.04 0.05 0.39 -0.75 4.49 4.22 2jktA1 SER 225 HB2 0.07 -0.04 0.09 -0.04 3.95 4.04 2jktA1 SER 225 HB3 0.15 -0.00 0.12 -0.04 3.93 4.16 2jktA1 VAL 226 H -0.13 0.28 -0.38 -0.55 8.24 7.47 2jktA1 VAL 226 HA 0.01 0.13 0.41 -0.75 4.13 3.92 2jktA1 VAL 226 HB -0.16 0.03 0.09 -0.04 2.12 2.03 2jktA1 VAL 226 HG13 -0.00 0.00 -0.14 -0.04 0.97 0.79 2jktA1 VAL 226 HG23 -0.32 0.04 -0.02 -0.04 0.95 0.61 2jktA1 SER 227 H -0.04 0.25 -0.16 -0.55 8.46 7.96 2jktA1 SER 227 HA -0.01 0.00 0.37 -0.75 4.49 4.09 2jktA1 SER 227 HB2 -0.02 -0.05 0.11 -0.04 3.95 3.95 2jktA1 SER 227 HB3 -0.02 0.16 0.12 -0.04 3.93 4.16 2jktA1 LEU 228 H 0.00 0.19 -0.59 -0.55 8.37 7.43 2jktA1 LEU 228 HA 0.00 0.08 0.58 -0.75 4.35 4.26 2jktA1 LEU 228 HB2 0.02 0.10 0.07 -0.04 1.64 1.79 2jktA1 LEU 228 HB3 0.00 -0.00 -0.12 -0.04 1.64 1.48 2jktA1 LEU 228 HG 0.02 0.02 -0.05 -0.04 1.64 1.60 2jktA1 LEU 228 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 2jktA1 LEU 228 HD23 0.02 -0.00 -0.09 -0.04 0.89 0.77 2jktA1 ALA 229 H 0.01 0.71 0.12 -0.55 8.40 8.69 2jktA1 ALA 229 HA 0.00 -0.00 0.39 -0.75 4.34 3.98 2jktA1 ALA 229 HB3 0.02 0.03 0.11 -0.04 1.41 1.54 2jktA1 VAL 230 H 0.01 0.39 -0.51 -0.55 8.24 7.59 2jktA1 VAL 230 HA 0.01 0.07 0.59 -0.75 4.13 4.05 2jktA1 VAL 230 HB 0.01 0.17 0.05 -0.04 2.12 2.30 2jktA1 VAL 230 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 2jktA1 VAL 230 HG23 0.03 -0.00 -0.02 -0.04 0.95 0.91 2jktA1 SER 231 H 0.00 0.32 -0.03 -0.55 8.46 8.21 2jktA1 SER 231 HA 0.00 -0.03 0.32 -0.75 4.49 4.03 2jktA1 SER 231 HB2 0.00 0.05 0.18 -0.04 3.95 4.14 2jktA1 SER 231 HB3 0.00 -0.05 0.08 -0.04 3.93 3.92 2jktA1 ARG 232 H -0.00 0.56 -0.43 -0.55 8.46 8.04 2jktA1 ARG 232 HA -0.01 0.09 0.78 -0.75 4.34 4.45 2jktA1 ARG 232 HB2 -0.01 0.03 0.04 -0.04 1.90 1.93 2jktA1 ARG 232 HB3 -0.02 -0.04 -0.04 -0.04 1.80 1.67 2jktA1 ARG 232 HG2 -0.01 -0.06 -0.17 -0.04 1.67 1.40 2jktA1 ARG 232 HG3 -0.02 0.12 -0.13 -0.04 1.67 1.61 2jktA1 ARG 232 HD2 -0.01 -0.07 0.00 -0.04 3.22 3.10 2jktA1 ARG 232 HD3 -0.02 -0.05 -0.08 -0.04 3.22 3.04 2jktA1 LEU 233 H -0.00 0.58 0.05 -0.55 8.37 8.45 2jktA1 LEU 233 HA -0.00 -0.01 0.45 -0.75 4.35 4.03 2jktA1 LEU 233 HB2 -0.00 0.12 0.20 -0.04 1.64 1.92 2jktA1 LEU 233 HB3 0.00 0.03 0.10 -0.04 1.64 1.73 2jktA1 LEU 233 HG -0.01 -0.05 0.07 -0.04 1.64 1.61 2jktA1 LEU 233 HD13 -0.01 -0.02 0.09 -0.04 0.93 0.95 2jktA1 LEU 233 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 2jktA1 SER 234 H 0.00 0.63 -0.36 -0.55 8.46 8.19 2jktA1 SER 234 HA 0.00 0.03 0.48 -0.75 4.49 4.25 2jktA1 SER 234 HB2 0.00 0.16 0.01 -0.04 3.95 4.08 2jktA1 SER 234 HB3 0.00 -0.01 -0.13 -0.04 3.93 3.75 2jktA1 ARG 235 H 0.00 0.32 -0.21 -0.55 8.46 8.02 2jktA1 ARG 235 HA 0.01 -0.02 0.40 -0.75 4.34 3.97 2jktA1 ARG 235 HB2 0.00 0.12 0.24 -0.04 1.90 2.21 2jktA1 ARG 235 HB3 0.01 -0.09 0.09 -0.04 1.80 1.76 2jktA1 ARG 235 HG2 0.01 -0.10 0.07 -0.04 1.67 1.60 2jktA1 ARG 235 HG3 0.00 0.06 0.10 -0.04 1.67 1.79 2jktA1 ARG 235 HD2 0.00 -0.08 0.03 -0.04 3.22 3.13 2jktA1 ARG 235 HD3 0.00 0.12 0.03 -0.04 3.22 3.33 2jktA1 ILE 236 H 0.00 0.40 -0.40 -0.55 8.25 7.70 2jktA1 ILE 236 HA 0.01 0.03 0.52 -0.75 4.18 3.99 2jktA1 ILE 236 HB 0.00 0.04 0.13 -0.04 1.89 2.02 2jktA1 ILE 236 HG12 -0.00 -0.08 -0.06 -0.04 1.49 1.31 2jktA1 ILE 236 HG13 -0.01 0.05 -0.09 -0.04 1.21 1.13 2jktA1 ILE 236 HG23 0.02 -0.02 -0.21 -0.04 0.93 0.67 2jktA1 ILE 236 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.66 2jktA1 VAL 237 H 0.01 0.40 -0.03 -0.55 8.24 8.07 2jktA1 VAL 237 HA 0.02 0.11 0.35 -0.75 4.13 3.85 2jktA1 VAL 237 HB 0.01 -0.05 0.12 -0.04 2.12 2.15 2jktA1 VAL 237 HG13 -0.00 -0.02 0.03 -0.04 0.97 0.94 2jktA1 VAL 237 HG23 0.00 0.12 0.06 -0.04 0.95 1.08 2jktA1 THR 238 H 0.01 0.07 -0.87 -0.55 8.28 6.95 2jktA1 THR 238 HA 0.01 0.13 0.85 -0.75 4.39 4.63 2jktA1 THR 238 HB 0.01 -0.11 0.01 -0.04 4.32 4.20 2jktA1 THR 238 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 2jktA1 SER 239 H 0.02 0.18 0.05 -0.55 8.46 8.17 2jktA1 SER 239 HA 0.02 -0.14 0.29 -0.75 4.49 3.91 2jktA1 SER 239 HB2 0.03 -0.10 -0.02 -0.04 3.95 3.82 2jktA1 SER 239 HB3 0.02 -0.08 0.12 -0.04 3.93 3.95 2jktA1 ALA 240 H 0.03 -0.08 0.12 -0.55 8.40 7.93 2jktA1 ALA 240 HA 0.04 0.30 0.14 -0.75 4.34 4.06 2jktA1 ALA 240 HB3 0.03 -0.03 0.20 -0.04 1.41 1.57 2jktA1 SER 241 H 0.05 0.06 0.15 -0.55 8.46 8.18 2jktA1 SER 241 HA 0.12 0.24 0.49 -0.75 4.49 4.58 2jktA1 SER 241 HB2 0.09 -0.05 0.10 -0.04 3.95 4.05 2jktA1 SER 241 HB3 0.19 -0.00 0.01 -0.04 3.93 4.09 2jktA1 THR 242 H 0.05 -0.05 -0.06 -0.55 8.28 7.67 2jktA1 THR 242 HA 0.05 0.14 0.52 -0.75 4.39 4.34 2jktA1 THR 242 HB 0.03 0.01 0.01 -0.04 4.32 4.32 2jktA1 THR 242 HG23 0.03 -0.00 0.01 -0.04 1.22 1.22 2jktA1 ASP 243 H 0.04 -0.03 -0.32 -0.55 8.40 7.55 2jktA1 ASP 243 HA 0.04 0.03 0.50 -0.75 4.63 4.44 2jktA1 ASP 243 HB2 0.04 0.24 -0.20 -0.04 2.71 2.75 2jktA1 ASP 243 HB3 0.04 -0.10 0.10 -0.04 2.70 2.70 2jktA1 LEU 244 H 0.05 0.11 0.06 -0.55 8.37 8.04 2jktA1 LEU 244 HA 0.08 -0.06 0.29 -0.75 4.35 3.91 2jktA1 LEU 244 HB2 0.10 0.13 -0.07 -0.04 1.64 1.76 2jktA1 LEU 244 HB3 0.11 -0.11 0.04 -0.04 1.64 1.64 2jktA1 LEU 244 HG 0.05 -0.02 -0.17 -0.04 1.64 1.46 2jktA1 LEU 244 HD13 0.05 0.05 -0.05 -0.04 0.93 0.93 2jktA1 LEU 244 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 2jktA1 GLN 245 H 0.05 -0.01 -0.39 -0.55 8.47 7.57 2jktA1 GLN 245 HA 0.05 0.32 0.26 -0.75 4.36 4.24 2jktA1 GLN 245 HB2 0.03 -0.12 0.13 -0.04 2.15 2.15 2jktA1 GLN 245 HB3 0.01 -0.04 0.06 -0.04 2.02 2.01 2jktA1 GLN 245 HG2 0.03 0.08 0.09 -0.04 2.40 2.55 2jktA1 GLN 245 HG3 0.03 0.16 0.10 -0.04 2.39 2.64 2jktA1 GLN 245 HE21 0.01 -0.02 0.02 -0.04 6.97 6.93 2jktA1 GLN 245 HE22 0.01 -0.07 0.04 -0.04 7.69 7.63 2jktA1 ASP 246 H 0.01 0.03 -0.03 -0.55 8.40 7.86 2jktA1 ASP 246 HA -0.06 0.10 0.19 -0.75 4.63 4.11 2jktA1 ASP 246 HB2 -0.25 -0.05 0.02 -0.04 2.71 2.39 2jktA1 ASP 246 HB3 -0.26 0.02 0.07 -0.04 2.70 2.49 2jktA1 TYR 247 H 0.14 0.16 -0.53 -0.55 8.29 7.51 2jktA1 TYR 247 HA 0.08 0.13 0.59 -0.75 4.56 4.61 2jktA1 TYR 247 HB2 0.03 0.05 0.01 -0.04 3.06 3.11 2jktA1 TYR 247 HB3 0.07 -0.06 0.12 -0.04 2.98 3.07 2jktA1 TYR 247 HD2 -0.00 0.02 -0.01 -0.04 7.15 7.11 2jktA1 TYR 247 HE2 -0.16 -0.02 -0.02 -0.04 6.85 6.61 2jktA1 THR 248 H 0.12 0.55 -0.12 -0.55 8.28 8.29 2jktA1 THR 248 HA 0.18 -0.04 0.55 -0.75 4.39 4.32 2jktA1 THR 248 HB 0.09 0.10 0.17 -0.04 4.32 4.63 2jktA1 THR 248 HG23 0.13 -0.08 -0.32 -0.04 1.22 0.91 2jktA1 TYR 249 H 0.27 0.52 0.16 -0.55 8.29 8.68 2jktA1 TYR 249 HA 0.15 0.15 0.85 -0.75 4.56 4.96 2jktA1 TYR 249 HB2 0.27 0.06 -0.03 -0.04 3.06 3.32 2jktA1 TYR 249 HB3 0.14 0.06 0.24 -0.04 2.98 3.38 2jktA1 TYR 249 HD2 0.03 0.02 -0.03 -0.04 7.15 7.13 2jktA1 TYR 249 HE2 -0.13 0.02 -0.07 -0.04 6.85 6.62 2jktA1 TYR 250 H 0.05 0.27 0.09 -0.55 8.29 8.15 2jktA1 TYR 250 HA -0.50 0.05 0.30 -0.75 4.56 3.65 2jktA1 TYR 250 HB2 -0.20 0.20 -0.31 -0.04 3.06 2.70 2jktA1 TYR 250 HB3 -0.03 -0.10 0.18 -0.04 2.98 2.99 2jktA1 TYR 250 HD2 -0.32 -0.15 0.05 -0.04 7.15 6.69 2jktA1 TYR 250 HE2 -0.19 0.01 0.02 -0.04 6.85 6.64 2jktA1 PHE 251 H -0.04 0.08 -0.48 -0.55 8.34 7.35 2jktA1 PHE 251 HA 0.10 0.04 0.13 -0.75 4.62 4.14 2jktA1 PHE 251 HB2 0.23 0.29 0.25 -0.04 3.15 3.88 2jktA1 PHE 251 HB3 0.10 0.02 0.12 -0.04 3.06 3.25 2jktA1 PHE 251 HD2 -0.05 0.02 -0.15 -0.04 7.28 7.06 2jktA1 PHE 251 HE2 -0.08 -0.02 -0.04 -0.04 7.38 7.21 2jktA1 PHE 251 HZ -0.08 -0.01 -0.02 -0.04 7.32 7.18 2jktA1 VAL 252 H 0.23 0.26 -0.54 -0.55 8.24 7.64 2jktA1 VAL 252 HA 0.11 0.28 0.71 -0.75 4.13 4.47 2jktA1 VAL 252 HB 0.07 -0.03 0.13 -0.04 2.12 2.25 2jktA1 VAL 252 HG13 -0.07 -0.00 -0.32 -0.04 0.97 0.53 2jktA1 VAL 252 HG23 0.00 0.00 -0.10 -0.04 0.95 0.81 2jktA1 PRO 253 HA 0.13 -0.07 0.25 -0.51 4.44 4.23 2jktA1 PRO 253 HB2 0.06 0.02 -0.04 -0.04 2.28 2.28 2jktA1 PRO 253 HB3 0.09 0.15 -0.02 -0.04 2.02 2.19 2jktA1 PRO 253 HG2 0.04 -0.05 -0.03 -0.04 2.03 1.95 2jktA1 PRO 253 HG3 0.06 0.23 -0.03 -0.04 2.03 2.25 2jktA1 PRO 253 HD2 0.08 0.07 0.15 -0.04 3.68 3.94 2jktA1 PRO 253 HD3 0.12 0.19 -0.07 -0.04 3.65 3.85 2jktA1 ALA 254 H 0.18 0.37 0.26 -0.55 8.40 8.66 2jktA1 ALA 254 HA 0.23 0.04 0.44 -0.75 4.34 4.30 2jktA1 ALA 254 HB3 0.06 0.01 -0.02 -0.04 1.41 1.42 2jktA1 PRO 255 HA -0.15 0.17 0.28 -0.51 4.44 4.23 2jktA1 PRO 255 HB2 -1.10 -0.00 0.00 -0.04 2.28 1.13 2jktA1 PRO 255 HB3 -0.43 0.13 0.02 -0.04 2.02 1.69 2jktA1 PRO 255 HG2 -0.95 -0.00 0.12 -0.04 2.03 1.15 2jktA1 PRO 255 HG3 -0.17 0.17 0.07 -0.04 2.03 2.06 2jktA1 PRO 255 HD2 0.30 -0.09 0.22 -0.04 3.68 4.07 2jktA1 PRO 255 HD3 0.16 0.25 0.34 -0.04 3.65 4.36 2jktA1 TRP 256 H 0.16 0.15 -0.06 -0.55 7.97 7.67 2jktA1 TRP 256 HA -0.05 0.11 0.32 -0.75 4.62 4.25 2jktA1 TRP 256 HB2 -0.03 -0.04 0.09 -0.04 3.23 3.20 2jktA1 TRP 256 HB3 -0.04 0.06 -0.03 -0.04 3.23 3.18 2jktA1 TRP 256 HD1 -0.07 0.04 -0.03 -0.04 7.22 7.12 2jktA1 TRP 256 HE1 -0.12 0.03 -0.04 -0.04 10.20 10.04 2jktA1 TRP 256 HE3 -0.08 -0.03 0.09 -0.04 7.59 7.53 2jktA1 TRP 256 HZ2 -0.33 0.01 -0.03 -0.04 7.44 7.05 2jktA1 TRP 256 HZ3 -0.45 0.03 0.04 -0.04 7.13 6.70 2jktA1 TRP 256 HH2 -1.52 -0.02 -0.01 -0.04 7.19 5.60 2jktA1 LEU 257 H 0.18 0.07 -0.17 -0.55 8.37 7.90 2jktA1 LEU 257 HA 0.04 0.05 0.41 -0.75 4.35 4.10 2jktA1 LEU 257 HB2 -0.03 -0.06 0.05 -0.04 1.64 1.56 2jktA1 LEU 257 HB3 0.00 0.12 0.03 -0.04 1.64 1.76 2jktA1 LEU 257 HG -0.02 0.05 -0.27 -0.04 1.64 1.36 2jktA1 LEU 257 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.76 2jktA1 LEU 257 HD23 -0.09 0.02 -0.04 -0.04 0.89 0.73 2jktA1 SER 258 H 0.01 0.46 -0.38 -0.55 8.46 8.00 2jktA1 SER 258 HA -0.01 -0.01 0.40 -0.75 4.49 4.11 2jktA1 SER 258 HB2 -0.05 0.13 0.20 -0.04 3.95 4.19 2jktA1 SER 258 HB3 -0.03 -0.06 0.04 -0.04 3.93 3.84 2jktA1 VAL 259 H -0.03 0.58 -0.06 -0.55 8.24 8.17 2jktA1 VAL 259 HA -0.03 0.02 0.46 -0.75 4.13 3.83 2jktA1 VAL 259 HB -0.04 0.05 0.12 -0.04 2.12 2.21 2jktA1 VAL 259 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 2jktA1 VAL 259 HG23 -0.10 0.01 -0.15 -0.04 0.95 0.66 2jktA1 LYS 260 H 0.02 0.41 -0.35 -0.55 8.42 7.96 2jktA1 LYS 260 HA 0.01 0.08 0.52 -0.75 4.32 4.17 2jktA1 LYS 260 HB2 0.02 0.06 0.13 -0.04 1.87 2.04 2jktA1 LYS 260 HB3 0.00 -0.03 -0.08 -0.04 1.79 1.65 2jktA1 LYS 260 HG2 0.03 -0.00 -0.06 -0.04 1.46 1.38 2jktA1 LYS 260 HG3 0.08 0.10 -0.06 -0.04 1.46 1.53 2jktA1 LYS 260 HD2 0.04 -0.10 -0.08 -0.04 1.69 1.51 2jktA1 LYS 260 HD3 0.01 0.03 -0.07 -0.04 1.68 1.60 2jktA1 LYS 260 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 2jktA1 LYS 260 HE3 0.05 -0.05 -0.08 -0.04 2.99 2.87 2jktA1 LEU 261 H -0.00 0.58 0.00 -0.55 8.37 8.41 2jktA1 LEU 261 HA -0.00 0.05 0.59 -0.75 4.35 4.23 2jktA1 LEU 261 HB2 -0.01 0.10 0.13 -0.04 1.64 1.82 2jktA1 LEU 261 HB3 -0.00 -0.01 0.10 -0.04 1.64 1.69 2jktA1 LEU 261 HG -0.01 0.31 0.07 -0.04 1.64 1.97 2jktA1 LEU 261 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.82 2jktA1 LEU 261 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.80 2jktA1 LEU 262 H -0.01 0.43 -0.25 -0.55 8.37 7.99 2jktA1 LEU 262 HA -0.03 0.06 0.52 -0.75 4.35 4.14 2jktA1 LEU 262 HB2 -0.02 0.07 0.06 -0.04 1.64 1.71 2jktA1 LEU 262 HB3 -0.04 0.01 -0.16 -0.04 1.64 1.42 2jktA1 LEU 262 HG -0.02 0.04 0.04 -0.04 1.64 1.65 2jktA1 LEU 262 HD13 -0.02 -0.03 -0.08 -0.04 0.93 0.75 2jktA1 LEU 262 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 2jktA1 ARG 263 H -0.02 0.39 -0.19 -0.55 8.46 8.09 2jktA1 ARG 263 HA -0.06 0.08 0.48 -0.75 4.34 4.09 2jktA1 ARG 263 HB2 -0.02 0.08 0.14 -0.04 1.90 2.06 2jktA1 ARG 263 HB3 -0.02 0.07 0.05 -0.04 1.80 1.85 2jktA1 ARG 263 HG2 -0.02 -0.03 -0.04 -0.04 1.67 1.54 2jktA1 ARG 263 HG3 -0.04 0.01 0.01 -0.04 1.67 1.60 2jktA1 ARG 263 HD2 -0.03 0.02 0.00 -0.04 3.22 3.17 2jktA1 ARG 263 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.16 2jktA1 LEU 264 H -0.02 0.20 -0.60 -0.55 8.37 7.41 2jktA1 LEU 264 HA -0.03 0.09 0.50 -0.75 4.35 4.16 2jktA1 LEU 264 HB2 -0.01 0.06 0.09 -0.04 1.64 1.73 2jktA1 LEU 264 HB3 0.01 0.06 0.16 -0.04 1.64 1.83 2jktA1 LEU 264 HG 0.11 0.01 -0.49 -0.04 1.64 1.23 2jktA1 LEU 264 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 2jktA1 LEU 264 HD23 0.05 -0.04 -0.07 -0.04 0.89 0.79 2jktA1 LEU 265 H -0.00 0.44 -0.18 -0.55 8.37 8.08 2jktA1 LEU 265 HA 0.13 -0.01 0.39 -0.75 4.35 4.11 2jktA1 LEU 265 HB2 -0.03 0.11 0.08 -0.04 1.64 1.76 2jktA1 LEU 265 HB3 0.03 -0.02 0.03 -0.04 1.64 1.64 2jktA1 LEU 265 HG 0.02 0.28 0.06 -0.04 1.64 1.96 2jktA1 LEU 265 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 2jktA1 LEU 265 HD23 0.07 -0.04 -0.04 -0.04 0.89 0.84 2jktA1 GLN 266 H -0.09 0.17 -0.87 -0.55 8.47 7.13 2jktA1 GLN 266 HA -0.38 0.18 0.56 -0.75 4.36 3.98 2jktA1 GLN 266 HB2 -0.19 0.16 0.04 -0.04 2.15 2.11 2jktA1 GLN 266 HB3 -0.49 -0.03 0.03 -0.04 2.02 1.49 2jktA1 GLN 266 HG2 -0.34 -0.02 -0.03 -0.04 2.40 1.96 2jktA1 GLN 266 HG3 -0.17 0.25 -0.01 -0.04 2.39 2.41 2jktA1 GLN 266 HE21 -0.03 -0.10 -0.14 -0.04 6.97 6.66 2jktA1 GLN 266 HE22 -0.08 0.07 -0.20 -0.04 7.69 7.44 2jktA1 CYS 267 H -0.10 0.35 -0.34 -0.55 8.50 7.86 2jktA1 CYS 267 HA -0.16 0.06 0.50 -0.75 4.58 4.23 2jktA1 CYS 267 HB2 -0.34 0.09 0.03 -0.04 2.97 2.71 2jktA1 CYS 267 HB3 -0.39 -0.07 0.05 -0.04 2.97 2.52 2jktA1 TYR 268 H 0.05 0.25 -0.83 -0.55 8.29 7.21 2jktA1 TYR 268 HA 0.08 0.10 0.75 -0.75 4.56 4.74 2jktA1 TYR 268 HB2 0.07 0.03 -0.07 -0.04 3.06 3.05 2jktA1 TYR 268 HB3 0.07 0.02 0.06 -0.04 2.98 3.09 2jktA1 TYR 268 HD2 0.05 0.03 -0.06 -0.04 7.15 7.12 2jktA1 TYR 268 HE2 0.06 -0.00 -0.06 -0.04 6.85 6.81 2jktA1 PRO 269 HA 0.16 0.18 0.60 -0.51 4.44 4.87 2jktA1 PRO 269 HB2 0.03 0.06 -0.06 -0.04 2.28 2.27 2jktA1 PRO 269 HB3 0.04 0.02 0.11 -0.04 2.02 2.15 2jktA1 PRO 269 HG2 0.10 -0.05 0.04 -0.04 2.03 2.08 2jktA1 PRO 269 HG3 0.12 0.06 0.01 -0.04 2.03 2.18 2jktA1 PRO 269 HD2 0.23 0.01 0.14 -0.04 3.68 4.01 2jktA1 PRO 269 HD3 0.29 0.15 0.16 -0.04 3.65 4.21 2jktA1 PRO 270 HA -0.44 0.09 0.35 -0.51 4.44 3.93 2jktA1 PRO 270 HB2 -0.19 -0.00 -0.10 -0.04 2.28 1.95 2jktA1 PRO 270 HB3 -0.33 -0.02 0.02 -0.04 2.02 1.65 2jktA1 PRO 270 HG2 -0.22 0.02 0.02 -0.04 2.03 1.80 2jktA1 PRO 270 HG3 -0.77 0.07 0.03 -0.04 2.03 1.32 2jktA1 PRO 270 HD2 -0.12 0.04 0.15 -0.04 3.68 3.70 2jktA1 PRO 270 HD3 -0.17 0.22 0.20 -0.04 3.65 3.86 2jktA1 PRO 271 HA -0.01 0.01 0.28 -0.51 4.44 4.21 2jktA1 PRO 271 HB2 -0.01 -0.11 -0.03 -0.04 2.28 2.10 2jktA1 PRO 271 HB3 -0.00 -0.07 -0.05 -0.04 2.02 1.86 2jktA1 PRO 271 HG2 0.04 0.01 -0.20 -0.04 2.03 1.84 2jktA1 PRO 271 HG3 0.05 0.10 -0.03 -0.04 2.03 2.10 2jktA1 PRO 271 HD2 0.01 0.06 0.10 -0.04 3.68 3.82 2jktA1 PRO 271 HD3 0.16 0.23 0.14 -0.04 3.65 4.14 2jktA1 GLU 272 H -0.03 0.09 0.15 -0.55 8.60 8.27 2jktA1 GLU 272 HA -0.03 0.16 0.38 -0.75 4.29 4.05 2jktA1 GLU 272 HB2 -0.02 -0.03 0.01 -0.04 2.09 2.01 2jktA1 GLU 272 HB3 -0.02 0.08 0.11 -0.04 1.99 2.13 2jktA1 GLU 272 HG2 -0.04 -0.18 0.13 -0.04 2.34 2.21 2jktA1 GLU 272 HG3 -0.04 0.02 0.06 -0.04 2.34 2.34 2jktA1 ASP 273 H -0.02 0.01 -0.12 -0.55 8.40 7.72 2jktA1 ASP 273 HA -0.02 0.23 0.67 -0.75 4.63 4.76 2jktA1 ASP 273 HB2 -0.02 0.10 0.08 -0.04 2.71 2.83 2jktA1 ASP 273 HB3 -0.02 -0.04 0.15 -0.04 2.70 2.76 2jktA1 PRO 274 HA -0.02 0.13 0.32 -0.51 4.44 4.36 2jktA1 PRO 274 HB2 -0.01 -0.03 0.02 -0.04 2.28 2.22 2jktA1 PRO 274 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 2jktA1 PRO 274 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 2jktA1 PRO 274 HG3 -0.02 0.12 0.11 -0.04 2.03 2.20 2jktA1 PRO 274 HD2 -0.01 0.02 0.28 -0.04 3.68 3.93 2jktA1 PRO 274 HD3 -0.02 0.56 0.40 -0.04 3.65 4.56 2jktA1 ALA 275 H -0.01 0.10 -0.27 -0.55 8.40 7.67 2jktA1 ALA 275 HA -0.00 0.14 0.57 -0.75 4.34 4.28 2jktA1 ALA 275 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 2jktA1 VAL 276 H -0.01 0.14 -0.10 -0.55 8.24 7.73 2jktA1 VAL 276 HA 0.00 0.07 0.53 -0.75 4.13 3.97 2jktA1 VAL 276 HB -0.01 0.09 0.14 -0.04 2.12 2.29 2jktA1 VAL 276 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 2jktA1 VAL 276 HG23 -0.01 -0.01 0.06 -0.04 0.95 0.96 2jktA1 ARG 277 H -0.01 0.70 -0.02 -0.55 8.46 8.58 2jktA1 ARG 277 HA 0.01 0.03 0.36 -0.75 4.34 3.99 2jktA1 ARG 277 HB2 -0.02 0.34 -0.12 -0.04 1.90 2.06 2jktA1 ARG 277 HB3 -0.02 -0.03 -0.12 -0.04 1.80 1.59 2jktA1 ARG 277 HG2 -0.01 -0.08 -0.02 -0.04 1.67 1.52 2jktA1 ARG 277 HG3 -0.04 -0.00 -0.06 -0.04 1.67 1.53 2jktA1 ARG 277 HD2 -0.04 -0.08 -0.10 -0.04 3.22 2.96 2jktA1 ARG 277 HD3 -0.06 -0.01 -0.10 -0.04 3.22 3.01 2jktA1 GLY 278 H -0.00 0.13 -0.95 -0.55 8.43 7.07 2jktA1 GLY 278 HA2 -0.00 0.02 0.43 -0.51 4.01 3.96 2jktA1 GLY 278 HA3 -0.00 0.10 0.30 -0.51 4.01 3.89 2jktA1 ARG 279 H 0.00 0.48 0.09 -0.55 8.46 8.49 2jktA1 ARG 279 HA 0.00 0.01 0.39 -0.75 4.34 4.00 2jktA1 ARG 279 HB2 0.00 0.08 0.18 -0.04 1.90 2.13 2jktA1 ARG 279 HB3 0.01 0.02 0.07 -0.04 1.80 1.86 2jktA1 ARG 279 HG2 0.01 -0.01 -0.07 -0.04 1.67 1.56 2jktA1 ARG 279 HG3 0.00 -0.02 0.04 -0.04 1.67 1.66 2jktA1 ARG 279 HD2 0.00 0.00 -0.06 -0.04 3.22 3.13 2jktA1 ARG 279 HD3 0.00 0.00 -0.02 -0.04 3.22 3.16 2jktA1 LEU 280 H 0.02 0.65 -0.08 -0.55 8.37 8.41 2jktA1 LEU 280 HA 0.02 0.02 0.37 -0.75 4.35 4.00 2jktA1 LEU 280 HB2 0.04 -0.03 0.04 -0.04 1.64 1.65 2jktA1 LEU 280 HB3 0.04 0.09 0.04 -0.04 1.64 1.77 2jktA1 LEU 280 HG 0.04 -0.07 -0.38 -0.04 1.64 1.19 2jktA1 LEU 280 HD13 0.04 0.01 -0.04 -0.04 0.93 0.89 2jktA1 LEU 280 HD23 0.15 0.03 -0.10 -0.04 0.89 0.92 2jktA1 THR 281 H 0.02 0.39 -0.46 -0.55 8.28 7.68 2jktA1 THR 281 HA 0.02 0.05 0.58 -0.75 4.39 4.29 2jktA1 THR 281 HB 0.01 0.25 0.18 -0.04 4.32 4.72 2jktA1 THR 281 HG23 0.01 -0.04 -0.06 -0.04 1.22 1.09 2jktA1 GLU 282 H 0.01 0.40 -0.16 -0.55 8.60 8.30 2jktA1 GLU 282 HA 0.00 0.04 0.60 -0.75 4.29 4.17 2jktA1 GLU 282 HB2 0.00 0.13 0.21 -0.04 2.09 2.40 2jktA1 GLU 282 HB3 0.00 -0.05 -0.01 -0.04 1.99 1.89 2jktA1 GLU 282 HG2 0.00 -0.05 0.02 -0.04 2.34 2.27 2jktA1 GLU 282 HG3 0.00 0.23 0.02 -0.04 2.34 2.55 2jktA1 CYS 283 H 0.01 0.65 -0.06 -0.55 8.50 8.55 2jktA1 CYS 283 HA 0.00 0.04 0.40 -0.75 4.58 4.27 2jktA1 CYS 283 HB2 0.00 -0.01 0.07 -0.04 2.97 2.99 2jktA1 CYS 283 HB3 0.01 0.12 0.15 -0.04 2.97 3.20 2jktA1 LEU 284 H 0.00 0.48 -0.18 -0.55 8.37 8.12 2jktA1 LEU 284 HA -0.01 0.03 0.56 -0.75 4.35 4.17 2jktA1 LEU 284 HB2 0.00 0.07 0.10 -0.04 1.64 1.78 2jktA1 LEU 284 HB3 -0.01 -0.03 -0.01 -0.04 1.64 1.55 2jktA1 LEU 284 HG -0.00 0.03 0.04 -0.04 1.64 1.67 2jktA1 LEU 284 HD13 0.01 0.00 -0.08 -0.04 0.93 0.83 2jktA1 LEU 284 HD23 -0.02 0.00 0.02 -0.04 0.89 0.85 2jktA1 GLU 285 H -0.00 0.40 -0.34 -0.55 8.60 8.11 2jktA1 GLU 285 HA -0.01 -0.03 0.45 -0.75 4.29 3.94 2jktA1 GLU 285 HB2 -0.00 0.25 0.28 -0.04 2.09 2.58 2jktA1 GLU 285 HB3 -0.00 -0.07 0.00 -0.04 1.99 1.88 2jktA1 GLU 285 HG2 0.00 0.02 0.10 -0.04 2.34 2.43 2jktA1 GLU 285 HG3 0.00 -0.04 0.06 -0.04 2.34 2.33 2jktA1 THR 286 H -0.00 0.30 -0.53 -0.55 8.28 7.49 2jktA1 THR 286 HA -0.00 0.03 0.51 -0.75 4.39 4.17 2jktA1 THR 286 HB -0.00 0.10 0.15 -0.04 4.32 4.53 2jktA1 THR 286 HG23 0.00 0.00 -0.17 -0.04 1.22 1.01 2jktA1 ILE 287 H -0.01 0.56 0.13 -0.55 8.25 8.38 2jktA1 ILE 287 HA -0.01 0.04 0.39 -0.75 4.18 3.85 2jktA1 ILE 287 HB -0.02 0.02 0.17 -0.04 1.89 2.02 2jktA1 ILE 287 HG12 -0.01 -0.01 0.05 -0.04 1.49 1.48 2jktA1 ILE 287 HG13 -0.01 0.15 0.08 -0.04 1.21 1.39 2jktA1 ILE 287 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 2jktA1 ILE 287 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 2jktA1 LEU 288 H -0.02 0.51 -0.37 -0.55 8.37 7.95 2jktA1 LEU 288 HA -0.05 0.00 0.38 -0.75 4.35 3.93 2jktA1 LEU 288 HB2 -0.03 0.17 0.05 -0.04 1.64 1.79 2jktA1 LEU 288 HB3 -0.04 -0.07 -0.03 -0.04 1.64 1.45 2jktA1 LEU 288 HG -0.05 0.08 -0.01 -0.04 1.64 1.62 2jktA1 LEU 288 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 2jktA1 LEU 288 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.66 2jktA1 ASN 289 H -0.01 0.31 -0.25 -0.55 8.53 8.03 2jktA1 ASN 289 HA -0.01 -0.03 0.43 -0.75 4.76 4.40 2jktA1 ASN 289 HB2 -0.00 0.19 0.29 -0.04 2.88 3.32 2jktA1 ASN 289 HB3 -0.00 -0.08 -0.03 -0.04 2.79 2.64 2jktA1 ASN 289 HD21 -0.00 -0.08 -0.10 -0.04 7.03 6.81 2jktA1 ASN 289 HD22 -0.00 -0.04 -0.03 -0.04 7.74 7.63 2jktA1 LYS 290 H -0.00 0.61 -0.06 -0.55 8.42 8.41 2jktA1 LYS 290 HA 0.01 -0.01 0.34 -0.75 4.32 3.90 2jktA1 LYS 290 HB2 0.01 0.10 0.05 -0.04 1.87 1.99 2jktA1 LYS 290 HB3 0.02 -0.05 0.03 -0.04 1.79 1.75 2jktA1 LYS 290 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 2jktA1 LYS 290 HG3 0.01 0.04 -0.02 -0.04 1.46 1.45 2jktA1 LYS 290 HD2 0.03 -0.02 0.01 -0.04 1.69 1.66 2jktA1 LYS 290 HD3 0.01 -0.07 -0.00 -0.04 1.68 1.58 2jktA1 LYS 290 HE2 0.01 -0.07 0.01 -0.04 2.99 2.90 2jktA1 LYS 290 HE3 0.02 0.22 0.05 -0.04 2.99 3.24 2jktA1 ALA 291 H -0.01 0.31 -0.43 -0.55 8.40 7.72 2jktA1 ALA 291 HA 0.02 -0.03 0.38 -0.75 4.34 3.96 2jktA1 ALA 291 HB3 -0.02 0.03 0.07 -0.04 1.41 1.46 2jktA1 GLN 292 H -0.00 0.34 -0.20 -0.55 8.47 8.06 2jktA1 GLN 292 HA 0.02 0.02 0.37 -0.75 4.36 4.01 2jktA1 GLN 292 HB2 -0.00 0.14 0.13 -0.04 2.15 2.37 2jktA1 GLN 292 HB3 0.01 -0.07 0.01 -0.04 2.02 1.92 2jktA1 GLN 292 HG2 0.00 -0.03 0.02 -0.04 2.40 2.35 2jktA1 GLN 292 HG3 -0.02 0.00 0.00 -0.04 2.39 2.33 2jktA1 GLN 292 HE21 -0.00 -0.05 -0.03 -0.04 6.97 6.85 2jktA1 GLN 292 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.59 2jktA1 GLU 293 H 0.02 0.19 -0.43 -0.55 8.60 7.83 2jktA1 GLU 293 HA 0.01 0.01 0.46 -0.75 4.29 4.01 2jktA1 GLU 293 HB2 0.02 0.11 0.05 -0.04 2.09 2.23 2jktA1 GLU 293 HB3 0.01 0.00 0.02 -0.04 1.99 1.98 2jktA1 GLU 293 HG2 0.00 -0.06 0.00 -0.04 2.34 2.24 2jktA1 GLU 293 HG3 0.01 0.13 -0.02 -0.04 2.34 2.42 2jktA1 PRO 294 HA 0.02 0.10 0.47 -0.51 4.44 4.52 2jktA1 PRO 294 HB2 -0.01 0.02 0.00 -0.04 2.28 2.25 2jktA1 PRO 294 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 2jktA1 PRO 294 HG2 -0.01 0.00 0.12 -0.04 2.03 2.10 2jktA1 PRO 294 HG3 -0.00 -0.02 0.09 -0.04 2.03 2.05 2jktA1 PRO 294 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 2jktA1 PRO 294 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 2jktA1 PRO 295 HA 0.09 0.02 0.30 -0.51 4.44 4.34 2jktA1 PRO 295 HB2 -0.00 -0.03 0.11 -0.04 2.28 2.31 2jktA1 PRO 295 HB3 0.09 0.02 0.17 -0.04 2.02 2.26 2jktA1 PRO 295 HG2 0.05 -0.05 0.11 -0.04 2.03 2.10 2jktA1 PRO 295 HG3 0.07 0.10 0.14 -0.04 2.03 2.30 2jktA1 PRO 295 HD2 0.03 0.00 0.17 -0.04 3.68 3.84 2jktA1 PRO 295 HD3 0.04 0.32 0.29 -0.04 3.65 4.26 2jktA1 LYS 296 H -0.08 0.15 0.14 -0.55 8.42 8.07 2jktA1 LYS 296 HA -0.21 0.12 0.49 -0.75 4.32 3.96 2jktA1 LYS 296 HB2 -0.16 0.01 0.12 -0.04 1.87 1.80 2jktA1 LYS 296 HB3 -0.61 -0.07 0.06 -0.04 1.79 1.13 2jktA1 LYS 296 HG2 -0.21 -0.01 0.07 -0.04 1.46 1.28 2jktA1 LYS 296 HG3 -0.07 0.08 0.04 -0.04 1.46 1.48 2jktA1 LYS 296 HD2 -0.02 0.10 0.05 -0.04 1.69 1.78 2jktA1 LYS 296 HD3 -0.33 -0.09 0.04 -0.04 1.68 1.26 2jktA1 LYS 296 HE2 -0.08 -0.03 0.03 -0.04 2.99 2.85 2jktA1 LYS 296 HE3 -0.02 0.08 0.01 -0.04 2.99 3.02 2jktA1 SER 297 H -0.49 0.19 -0.23 -0.55 8.46 7.38 2jktA1 SER 297 HA -0.10 0.15 0.34 -0.75 4.49 4.12 2jktA1 SER 297 HB2 0.11 0.16 0.11 -0.04 3.95 4.28 2jktA1 SER 297 HB3 -0.10 0.04 -0.06 -0.04 3.93 3.76 2jktA1 LYS 298 H -0.00 -0.04 0.19 -0.55 8.42 8.02 2jktA1 LYS 298 HA 0.06 0.28 0.90 -0.75 4.32 4.80 2jktA1 LYS 298 HB2 0.01 -0.04 0.01 -0.04 1.87 1.81 2jktA1 LYS 298 HB3 0.03 -0.00 0.08 -0.04 1.79 1.86 2jktA1 LYS 298 HG2 0.03 0.05 -0.02 -0.04 1.46 1.48 2jktA1 LYS 298 HG3 -0.01 0.07 -0.56 -0.04 1.46 0.92 2jktA1 LYS 298 HD2 -0.00 -0.04 -0.08 -0.04 1.69 1.53 2jktA1 LYS 298 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2jktA1 LYS 298 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 2jktA1 LYS 298 HE3 -0.01 0.10 -0.10 -0.04 2.99 2.95 2jktA1 LYS 299 H 0.04 -0.06 0.17 -0.55 8.42 8.01 2jktA1 LYS 299 HA 0.06 0.11 0.49 -0.75 4.32 4.23 2jktA1 LYS 299 HB2 0.11 -0.07 0.15 -0.04 1.87 2.02 2jktA1 LYS 299 HB3 0.11 0.01 0.13 -0.04 1.79 2.00 2jktA1 LYS 299 HG2 -0.01 0.08 0.09 -0.04 1.46 1.58 2jktA1 LYS 299 HG3 0.01 -0.03 0.14 -0.04 1.46 1.53 2jktA1 LYS 299 HD2 -0.11 -0.04 0.10 -0.04 1.69 1.60 2jktA1 LYS 299 HD3 -0.21 0.05 0.07 -0.04 1.68 1.55 2jktA1 LYS 299 HE2 -0.06 0.06 0.06 -0.04 2.99 3.02 2jktA1 LYS 299 HE3 -0.02 -0.12 0.12 -0.04 2.99 2.93 2jktA1 VAL 300 H 0.08 0.17 0.21 -0.55 8.24 8.15 2jktA1 VAL 300 HA 0.07 0.15 0.31 -0.75 4.13 3.91 2jktA1 VAL 300 HB 0.05 0.07 0.16 -0.04 2.12 2.35 2jktA1 VAL 300 HG13 0.07 -0.00 0.03 -0.04 0.97 1.03 2jktA1 VAL 300 HG23 0.03 0.01 -0.02 -0.04 0.95 0.93 2jktA1 GLN 301 H 0.18 -0.01 -0.51 -0.55 8.47 7.58 2jktA1 GLN 301 HA 0.11 0.10 0.36 -0.75 4.36 4.18 2jktA1 GLN 301 HB2 0.46 -0.07 0.07 -0.04 2.15 2.57 2jktA1 GLN 301 HB3 -0.32 0.07 -0.06 -0.04 2.02 1.67 2jktA1 GLN 301 HG2 -0.19 0.04 -0.00 -0.04 2.40 2.20 2jktA1 GLN 301 HG3 0.05 0.05 -0.01 -0.04 2.39 2.44 2jktA1 GLN 301 HE21 0.13 0.01 0.03 -0.04 6.97 7.10 2jktA1 GLN 301 HE22 0.32 0.01 0.02 -0.04 7.69 8.00 2jktA1 HIS 302 H 0.38 0.08 -0.05 -0.55 8.41 8.28 2jktA1 HIS 302 HA 0.18 0.10 0.45 -0.75 4.63 4.62 2jktA1 HIS 302 HB2 0.21 0.17 0.17 -0.04 3.26 3.77 2jktA1 HIS 302 HB3 0.14 -0.04 0.04 -0.04 3.20 3.30 2jktA1 HIS 302 HD2 0.07 0.04 -0.23 -0.04 6.97 6.80 2jktA1 HIS 302 HE1 0.10 0.09 -0.05 -0.04 7.75 7.84 2jktA1 SER 303 H 0.22 0.30 -0.25 -0.55 8.46 8.18 2jktA1 SER 303 HA -0.04 0.07 0.39 -0.75 4.49 4.15 2jktA1 SER 303 HB2 0.08 0.05 0.02 -0.04 3.95 4.06 2jktA1 SER 303 HB3 0.07 0.01 0.00 -0.04 3.93 3.97 2jktA1 ASN 304 H 0.03 0.44 -0.34 -0.55 8.53 8.11 2jktA1 ASN 304 HA -0.05 0.03 0.49 -0.75 4.76 4.48 2jktA1 ASN 304 HB2 0.02 0.09 0.18 -0.04 2.88 3.13 2jktA1 ASN 304 HB3 -0.03 -0.06 -0.00 -0.04 2.79 2.66 2jktA1 ASN 304 HD21 -0.00 -0.07 -0.01 -0.04 7.03 6.90 2jktA1 ASN 304 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66 2jktA1 ALA 305 H -0.04 0.60 0.05 -0.55 8.40 8.47 2jktA1 ALA 305 HA -0.35 0.00 0.48 -0.75 4.34 3.71 2jktA1 ALA 305 HB3 -0.15 0.00 0.11 -0.04 1.41 1.34 2jktA1 LYS 306 H -0.19 0.61 -0.02 -0.55 8.42 8.26 2jktA1 LYS 306 HA -0.11 0.04 0.39 -0.75 4.32 3.88 2jktA1 LYS 306 HB2 -0.39 0.10 0.08 -0.04 1.87 1.62 2jktA1 LYS 306 HB3 -0.15 0.06 0.04 -0.04 1.79 1.70 2jktA1 LYS 306 HG2 -0.05 -0.03 -0.07 -0.04 1.46 1.27 2jktA1 LYS 306 HG3 -0.08 -0.01 -0.01 -0.04 1.46 1.31 2jktA1 LYS 306 HD2 0.02 0.13 -0.10 -0.04 1.69 1.69 2jktA1 LYS 306 HD3 -0.08 -0.07 -0.06 -0.04 1.68 1.42 2jktA1 LYS 306 HE2 -0.13 -0.05 -0.03 -0.04 2.99 2.74 2jktA1 LYS 306 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2jktA1 ASN 307 H -0.06 0.45 -0.28 -0.55 8.53 8.09 2jktA1 ASN 307 HA 0.11 0.02 0.45 -0.75 4.76 4.59 2jktA1 ASN 307 HB2 -0.00 0.13 0.12 -0.04 2.88 3.09 2jktA1 ASN 307 HB3 0.23 -0.09 0.07 -0.04 2.79 2.96 2jktA1 ASN 307 HD21 -0.40 0.00 -0.00 -0.04 7.03 6.59 2jktA1 ASN 307 HD22 -0.25 -0.10 -0.02 -0.04 7.74 7.33 2jktA1 ALA 308 H -0.08 0.39 -0.39 -0.55 8.40 7.77 2jktA1 ALA 308 HA 0.03 0.07 0.74 -0.75 4.34 4.43 2jktA1 ALA 308 HB3 -0.18 0.02 0.09 -0.04 1.41 1.30 2jktA1 VAL 309 H -0.10 0.47 -0.02 -0.55 8.24 8.04 2jktA1 VAL 309 HA -0.05 0.03 0.51 -0.75 4.13 3.87 2jktA1 VAL 309 HB -0.09 0.15 0.19 -0.04 2.12 2.33 2jktA1 VAL 309 HG13 -0.04 0.01 -0.14 -0.04 0.97 0.76 2jktA1 VAL 309 HG23 -0.10 -0.02 0.03 -0.04 0.95 0.81 2jktA1 LEU 310 H 0.02 0.41 -0.12 -0.55 8.37 8.13 2jktA1 LEU 310 HA -0.03 0.07 0.42 -0.75 4.35 4.05 2jktA1 LEU 310 HB2 0.02 0.16 0.04 -0.04 1.64 1.81 2jktA1 LEU 310 HB3 0.05 0.01 0.04 -0.04 1.64 1.69 2jktA1 LEU 310 HG -0.19 -0.06 -0.15 -0.04 1.64 1.20 2jktA1 LEU 310 HD13 -0.06 0.00 -0.08 -0.04 0.93 0.76 2jktA1 LEU 310 HD23 0.03 0.00 -0.07 -0.04 0.89 0.81 2jktA1 PHE 311 H 0.23 0.42 -0.28 -0.55 8.34 8.16 2jktA1 PHE 311 HA 0.01 0.03 0.35 -0.75 4.62 4.26 2jktA1 PHE 311 HB2 0.02 0.19 0.19 -0.04 3.15 3.51 2jktA1 PHE 311 HB3 0.02 -0.02 -0.03 -0.04 3.06 2.99 2jktA1 PHE 311 HD2 0.08 0.21 0.07 -0.04 7.28 7.60 2jktA1 PHE 311 HE2 0.17 0.03 -0.16 -0.04 7.38 7.37 2jktA1 PHE 311 HZ 0.34 -0.04 -0.16 -0.04 7.32 7.42 2jktA1 GLU 312 H 0.09 0.35 -0.41 -0.55 8.60 8.08 2jktA1 GLU 312 HA 0.05 0.06 0.39 -0.75 4.29 4.04 2jktA1 GLU 312 HB2 0.02 0.10 0.11 -0.04 2.09 2.29 2jktA1 GLU 312 HB3 -0.00 0.05 0.06 -0.04 1.99 2.06 2jktA1 GLU 312 HG2 -0.01 0.12 0.05 -0.04 2.34 2.46 2jktA1 GLU 312 HG3 -0.01 -0.05 -0.12 -0.04 2.34 2.12 2jktA1 ALA 313 H -0.01 0.48 -0.13 -0.55 8.40 8.20 2jktA1 ALA 313 HA -0.03 0.06 0.56 -0.75 4.34 4.17 2jktA1 ALA 313 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 2jktA1 ILE 314 H -0.04 0.44 -0.39 -0.55 8.25 7.71 2jktA1 ILE 314 HA -0.05 0.04 0.64 -0.75 4.18 4.05 2jktA1 ILE 314 HB -0.12 0.15 0.15 -0.04 1.89 2.03 2jktA1 ILE 314 HG12 -0.11 -0.06 0.07 -0.04 1.49 1.36 2jktA1 ILE 314 HG13 -0.17 0.07 0.01 -0.04 1.21 1.08 2jktA1 ILE 314 HG23 -0.05 -0.02 -0.18 -0.04 0.93 0.64 2jktA1 ILE 314 HD13 -0.28 -0.03 0.03 -0.04 0.88 0.56 2jktA1 SER 315 H 0.02 0.34 -0.16 -0.55 8.46 8.11 2jktA1 SER 315 HA 0.04 0.04 0.49 -0.75 4.49 4.32 2jktA1 SER 315 HB2 0.07 0.02 0.10 -0.04 3.95 4.09 2jktA1 SER 315 HB3 0.02 0.10 0.12 -0.04 3.93 4.13 2jktA1 LEU 316 H -0.03 0.45 -0.23 -0.55 8.37 8.01 2jktA1 LEU 316 HA -0.11 0.11 0.47 -0.75 4.35 4.06 2jktA1 LEU 316 HB2 -0.12 0.09 0.04 -0.04 1.64 1.61 2jktA1 LEU 316 HB3 -0.08 0.04 0.11 -0.04 1.64 1.67 2jktA1 LEU 316 HG -0.29 -0.04 -0.30 -0.04 1.64 0.97 2jktA1 LEU 316 HD13 -0.41 0.02 -0.14 -0.04 0.93 0.36 2jktA1 LEU 316 HD23 -0.09 -0.02 -0.05 -0.04 0.89 0.69 2jktA1 ILE 317 H -0.02 0.29 -0.41 -0.55 8.25 7.56 2jktA1 ILE 317 HA 0.02 0.05 0.54 -0.75 4.18 4.03 2jktA1 ILE 317 HB -0.01 0.10 0.17 -0.04 1.89 2.11 2jktA1 ILE 317 HG12 0.00 -0.06 -0.01 -0.04 1.49 1.38 2jktA1 ILE 317 HG13 -0.02 0.39 0.11 -0.04 1.21 1.65 2jktA1 ILE 317 HG23 0.02 0.01 -0.26 -0.04 0.93 0.66 2jktA1 ILE 317 HD13 -0.01 -0.05 -0.05 -0.04 0.88 0.73 2jktA1 ILE 318 H 0.03 0.54 -0.10 -0.55 8.25 8.17 2jktA1 ILE 318 HA 0.05 -0.04 0.47 -0.75 4.18 3.91 2jktA1 ILE 318 HB 0.05 0.09 0.10 -0.04 1.89 2.09 2jktA1 ILE 318 HG12 0.02 -0.09 0.04 -0.04 1.49 1.43 2jktA1 ILE 318 HG13 0.01 0.06 0.07 -0.04 1.21 1.31 2jktA1 ILE 318 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.70 2jktA1 ILE 318 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.74 2jktA1 HIS 319 H 0.12 0.30 -0.42 -0.55 8.41 7.87 2jktA1 HIS 319 HA 0.04 0.03 0.38 -0.75 4.63 4.33 2jktA1 HIS 319 HB2 0.00 -0.00 0.09 -0.04 3.26 3.31 2jktA1 HIS 319 HB3 -0.06 -0.00 0.13 -0.04 3.20 3.23 2jktA1 HIS 319 HD2 0.02 -0.09 0.00 -0.04 6.97 6.85 2jktA1 HIS 319 HE1 0.10 0.01 -0.09 -0.04 7.75 7.73 2jktA1 HIS 320 H 0.17 0.37 -0.23 -0.55 8.41 8.17 2jktA1 HIS 320 HA 0.11 0.09 0.55 -0.75 4.63 4.62 2jktA1 HIS 320 HB2 0.07 0.07 0.15 -0.04 3.26 3.50 2jktA1 HIS 320 HB3 0.05 -0.12 -0.15 -0.04 3.20 2.93 2jktA1 HIS 320 HD2 0.04 -0.09 -0.06 -0.04 6.97 6.80 2jktA1 HIS 320 HE1 0.10 0.28 -0.46 -0.04 7.75 7.63 2jktA1 ASP 321 H 0.14 0.54 -0.13 -0.55 8.40 8.40 2jktA1 ASP 321 HA 0.11 -0.05 0.31 -0.75 4.63 4.24 2jktA1 ASP 321 HB2 0.07 0.23 -0.30 -0.04 2.71 2.68 2jktA1 ASP 321 HB3 0.12 0.11 0.26 -0.04 2.70 3.15 2jktA1 SER 322 H 0.05 0.34 0.08 -0.55 8.46 8.39 2jktA1 SER 322 HA -0.21 0.08 0.45 -0.75 4.49 4.05 2jktA1 SER 322 HB2 -0.03 -0.02 -0.16 -0.04 3.95 3.70 2jktA1 SER 322 HB3 -0.12 -0.12 0.07 -0.04 3.93 3.73 2jktA1 GLU 323 H -0.15 0.14 0.08 -0.55 8.60 8.13 2jktA1 GLU 323 HA -0.07 0.05 0.41 -0.75 4.29 3.93 2jktA1 GLU 323 HB2 -0.01 0.08 0.17 -0.04 2.09 2.29 2jktA1 GLU 323 HB3 -0.01 -0.08 0.09 -0.04 1.99 1.95 2jktA1 GLU 323 HG2 -0.02 0.03 0.00 -0.04 2.34 2.31 2jktA1 GLU 323 HG3 -0.05 0.02 0.06 -0.04 2.34 2.33 2jktA1 PRO 324 HA 0.02 0.20 0.33 -0.51 4.44 4.48 2jktA1 PRO 324 HB2 0.18 -0.04 0.02 -0.04 2.28 2.41 2jktA1 PRO 324 HB3 -0.08 0.21 0.08 -0.04 2.02 2.20 2jktA1 PRO 324 HG2 0.09 0.03 0.08 -0.04 2.03 2.20 2jktA1 PRO 324 HG3 -0.00 0.08 0.10 -0.04 2.03 2.17 2jktA1 PRO 324 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 2jktA1 PRO 324 HD3 -0.09 0.10 0.19 -0.04 3.65 3.81 2jktA1 ASN 325 H 0.04 0.10 -0.19 -0.55 8.53 7.94 2jktA1 ASN 325 HA 0.05 0.05 0.28 -0.75 4.76 4.39 2jktA1 ASN 325 HB2 0.03 0.02 0.09 -0.04 2.88 2.97 2jktA1 ASN 325 HB3 0.02 -0.02 0.06 -0.04 2.79 2.81 2jktA1 ASN 325 HD21 0.00 0.03 -0.09 -0.04 7.03 6.94 2jktA1 ASN 325 HD22 0.01 0.00 -0.09 -0.04 7.74 7.62 2jktA1 LEU 326 H 0.01 0.21 -0.14 -0.55 8.37 7.92 2jktA1 LEU 326 HA 0.00 0.03 0.55 -0.75 4.35 4.17 2jktA1 LEU 326 HB2 0.02 0.20 0.12 -0.04 1.64 1.93 2jktA1 LEU 326 HB3 0.01 0.01 -0.00 -0.04 1.64 1.61 2jktA1 LEU 326 HG 0.01 -0.05 0.04 -0.04 1.64 1.59 2jktA1 LEU 326 HD13 0.01 0.04 0.00 -0.04 0.93 0.94 2jktA1 LEU 326 HD23 -0.00 -0.00 -0.05 -0.04 0.89 0.79 2jktA1 LEU 327 H 0.03 0.43 -0.17 -0.55 8.37 8.11 2jktA1 LEU 327 HA 0.01 0.06 0.57 -0.75 4.35 4.24 2jktA1 LEU 327 HB2 0.04 0.21 0.14 -0.04 1.64 1.99 2jktA1 LEU 327 HB3 0.03 -0.14 -0.05 -0.04 1.64 1.45 2jktA1 LEU 327 HG 0.05 0.12 -0.04 -0.04 1.64 1.73 2jktA1 LEU 327 HD13 0.09 -0.05 -0.30 -0.04 0.93 0.63 2jktA1 LEU 327 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 2jktA1 VAL 328 H 0.05 0.49 -0.08 -0.55 8.24 8.14 2jktA1 VAL 328 HA 0.06 0.06 0.58 -0.75 4.13 4.07 2jktA1 VAL 328 HB 0.06 0.07 0.12 -0.04 2.12 2.33 2jktA1 VAL 328 HG13 0.04 -0.01 -0.19 -0.04 0.97 0.76 2jktA1 VAL 328 HG23 0.15 -0.01 0.00 -0.04 0.95 1.05 2jktA1 ARG 329 H 0.01 0.52 0.01 -0.55 8.46 8.45 2jktA1 ARG 329 HA -0.01 0.03 0.37 -0.75 4.34 3.97 2jktA1 ARG 329 HB2 -0.03 0.08 0.13 -0.04 1.90 2.04 2jktA1 ARG 329 HB3 -0.03 -0.00 0.01 -0.04 1.80 1.73 2jktA1 ARG 329 HG2 0.00 0.23 0.20 -0.04 1.67 2.07 2jktA1 ARG 329 HG3 -0.00 -0.05 0.00 -0.04 1.67 1.58 2jktA1 ARG 329 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 2jktA1 ARG 329 HD3 0.00 -0.04 -0.00 -0.04 3.22 3.14 2jktA1 ALA 330 H -0.03 0.47 -0.24 -0.55 8.40 8.05 2jktA1 ALA 330 HA -0.14 0.01 0.42 -0.75 4.34 3.88 2jktA1 ALA 330 HB3 -0.07 0.05 0.10 -0.04 1.41 1.45 2jktA1 CYS 331 H -0.02 0.38 -0.46 -0.55 8.50 7.84 2jktA1 CYS 331 HA -0.10 0.05 0.56 -0.75 4.58 4.34 2jktA1 CYS 331 HB2 0.01 0.10 0.07 -0.04 2.97 3.11 2jktA1 CYS 331 HB3 0.07 0.08 -0.01 -0.04 2.97 3.07 2jktA1 ASN 332 H -0.05 0.42 -0.42 -0.55 8.53 7.94 2jktA1 ASN 332 HA 0.05 0.12 0.83 -0.75 4.76 5.01 2jktA1 ASN 332 HB2 -0.01 0.15 0.18 -0.04 2.88 3.16 2jktA1 ASN 332 HB3 0.01 -0.05 0.01 -0.04 2.79 2.71 2jktA1 ASN 332 HD21 0.03 -0.04 -0.05 -0.04 7.03 6.92 2jktA1 ASN 332 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.65 2jktA1 GLN 333 H -0.16 0.42 0.02 -0.55 8.47 8.20 2jktA1 GLN 333 HA -0.22 0.10 0.58 -0.75 4.36 4.07 2jktA1 GLN 333 HB2 -0.21 0.08 0.09 -0.04 2.15 2.08 2jktA1 GLN 333 HB3 -0.38 0.06 0.12 -0.04 2.02 1.77 2jktA1 GLN 333 HG2 -0.35 0.01 -0.05 -0.04 2.40 1.97 2jktA1 GLN 333 HG3 -0.85 -0.07 -0.15 -0.04 2.39 1.29 2jktA1 GLN 333 HE21 -0.01 0.08 -0.09 -0.04 6.97 6.92 2jktA1 GLN 333 HE22 -0.13 -0.11 -0.02 -0.04 7.69 7.39 2jktA1 LEU 334 H -0.34 0.63 0.00 -0.55 8.37 8.12 2jktA1 LEU 334 HA -0.53 -0.00 0.39 -0.75 4.35 3.45 2jktA1 LEU 334 HB2 -0.22 0.07 0.12 -0.04 1.64 1.57 2jktA1 LEU 334 HB3 -0.17 -0.00 -0.04 -0.04 1.64 1.39 2jktA1 LEU 334 HG -0.29 0.13 0.05 -0.04 1.64 1.49 2jktA1 LEU 334 HD13 -0.06 0.01 -0.14 -0.04 0.93 0.70 2jktA1 LEU 334 HD23 -0.32 -0.03 0.03 -0.04 0.89 0.53 2jktA1 GLY 335 H -0.31 0.09 -1.02 -0.55 8.43 6.65 2jktA1 GLY 335 HA2 -0.37 0.02 0.37 -0.51 4.01 3.52 2jktA1 GLY 335 HA3 -0.47 0.13 0.20 -0.51 4.01 3.35 2jktA1 GLN 336 H -0.13 0.36 -0.27 -0.55 8.47 7.89 2jktA1 GLN 336 HA 0.09 -0.01 0.37 -0.75 4.36 4.06 2jktA1 GLN 336 HB2 -0.03 0.13 0.17 -0.04 2.15 2.38 2jktA1 GLN 336 HB3 0.12 -0.05 0.01 -0.04 2.02 2.06 2jktA1 GLN 336 HG2 0.07 -0.08 0.04 -0.04 2.40 2.40 2jktA1 GLN 336 HG3 -0.00 0.25 0.13 -0.04 2.39 2.72 2jktA1 GLN 336 HE21 0.06 0.05 -0.00 -0.04 6.97 7.04 2jktA1 GLN 336 HE22 0.12 -0.05 0.01 -0.04 7.69 7.72 2jktA1 PHE 337 H 0.03 0.41 -0.34 -0.55 8.34 7.89 2jktA1 PHE 337 HA 0.01 0.03 0.40 -0.75 4.62 4.30 2jktA1 PHE 337 HB2 0.00 0.13 0.03 -0.04 3.15 3.28 2jktA1 PHE 337 HB3 0.08 -0.11 -0.17 -0.04 3.06 2.81 2jktA1 PHE 337 HD2 0.05 -0.04 -0.13 -0.04 7.28 7.12 2jktA1 PHE 337 HE2 -0.23 0.02 -0.07 -0.04 7.38 7.06 2jktA1 PHE 337 HZ -0.12 -0.00 -0.06 -0.04 7.32 7.09 2jktA1 LEU 338 H 0.11 0.37 -0.32 -0.55 8.37 7.99 2jktA1 LEU 338 HA 0.10 -0.03 0.30 -0.75 4.35 3.96 2jktA1 LEU 338 HB2 0.03 0.11 0.00 -0.04 1.64 1.74 2jktA1 LEU 338 HB3 0.04 -0.03 -0.07 -0.04 1.64 1.53 2jktA1 LEU 338 HG 0.02 0.21 0.00 -0.04 1.64 1.84 2jktA1 LEU 338 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.72 2jktA1 LEU 338 HD23 0.04 -0.04 -0.09 -0.04 0.89 0.76 2jktA1 GLN 339 H 0.11 0.26 -0.35 -0.55 8.47 7.94 2jktA1 GLN 339 HA 0.06 -0.00 0.43 -0.75 4.36 4.09 2jktA1 GLN 339 HB2 0.13 0.11 0.15 -0.04 2.15 2.49 2jktA1 GLN 339 HB3 0.06 -0.07 -0.01 -0.04 2.02 1.97 2jktA1 GLN 339 HG2 0.05 -0.06 0.01 -0.04 2.40 2.36 2jktA1 GLN 339 HG3 0.06 -0.03 -0.01 -0.04 2.39 2.37 2jktA1 GLN 339 HE21 0.08 -0.02 -0.07 -0.04 6.97 6.92 2jktA1 GLN 339 HE22 0.10 0.03 0.01 -0.04 7.69 7.79 2jktA1 HIS 340 H 0.28 0.47 -0.17 -0.55 8.41 8.45 2jktA1 HIS 340 HA 0.03 -0.10 0.37 -0.75 4.63 4.18 2jktA1 HIS 340 HB2 0.07 0.09 0.17 -0.04 3.26 3.55 2jktA1 HIS 340 HB3 0.01 -0.05 -0.05 -0.04 3.20 3.07 2jktA1 HIS 340 HD2 0.08 0.09 0.04 -0.04 6.97 7.13 2jktA1 HIS 340 HE1 0.03 -0.02 0.01 -0.04 7.75 7.72 2jktA1 ARG 341 H -0.03 0.05 0.22 -0.55 8.46 8.14 2jktA1 ARG 341 HA 0.03 0.07 0.50 -0.75 4.34 4.18 2jktA1 ARG 341 HB2 0.01 -0.05 0.03 -0.04 1.90 1.85 2jktA1 ARG 341 HB3 0.00 0.02 0.14 -0.04 1.80 1.92 2jktA1 ARG 341 HG2 -0.03 -0.02 0.08 -0.04 1.67 1.67 2jktA1 ARG 341 HG3 -0.05 0.09 0.17 -0.04 1.67 1.83 2jktA1 ARG 341 HD2 -0.08 0.01 0.07 -0.04 3.22 3.19 2jktA1 ARG 341 HD3 -0.09 -0.08 0.16 -0.04 3.22 3.18 2jktA1 GLU 342 H 0.04 0.33 0.31 -0.55 8.60 8.73 2jktA1 GLU 342 HA 0.02 0.02 0.39 -0.75 4.29 3.97 2jktA1 GLU 342 HB2 0.04 0.33 -0.65 -0.04 2.09 1.77 2jktA1 GLU 342 HB3 0.02 -0.34 0.08 -0.04 1.99 1.70 2jktA1 GLU 342 HG2 0.02 0.08 0.25 -0.04 2.34 2.64 2jktA1 GLU 342 HG3 0.00 0.10 0.09 -0.04 2.34 2.50 2jktA1 THR 343 H 0.02 -0.12 0.26 -0.55 8.28 7.89 2jktA1 THR 343 HA 0.05 0.28 0.77 -0.75 4.39 4.74 2jktA1 THR 343 HB 0.02 -0.04 0.04 -0.04 4.32 4.29 2jktA1 THR 343 HG23 0.04 0.01 0.05 -0.04 1.22 1.28 2jktA1 ASN 344 H 0.01 -0.01 0.23 -0.55 8.53 8.21 2jktA1 ASN 344 HA 0.01 0.19 0.68 -0.75 4.76 4.88 2jktA1 ASN 344 HB2 -0.02 -0.04 0.20 -0.04 2.88 2.97 2jktA1 ASN 344 HB3 -0.04 0.09 0.00 -0.04 2.79 2.81 2jktA1 ASN 344 HD21 -0.04 0.03 0.01 -0.04 7.03 6.99 2jktA1 ASN 344 HD22 -0.03 0.01 0.02 -0.04 7.74 7.71 2jktA1 LEU 345 H -0.01 0.05 0.03 -0.55 8.37 7.90 2jktA1 LEU 345 HA 0.06 0.10 0.45 -0.75 4.35 4.21 2jktA1 LEU 345 HB2 -0.04 0.08 0.02 -0.04 1.64 1.67 2jktA1 LEU 345 HB3 -0.11 0.07 -0.05 -0.04 1.64 1.51 2jktA1 LEU 345 HG -0.12 -0.11 0.05 -0.04 1.64 1.42 2jktA1 LEU 345 HD13 -0.60 0.04 -0.02 -0.04 0.93 0.32 2jktA1 LEU 345 HD23 -0.08 -0.00 -0.10 -0.04 0.89 0.66 2jktA1 ARG 346 H 0.06 0.03 -0.35 -0.55 8.46 7.65 2jktA1 ARG 346 HA 0.10 0.11 0.22 -0.75 4.34 4.01 2jktA1 ARG 346 HB2 0.06 -0.09 -0.11 -0.04 1.90 1.72 2jktA1 ARG 346 HB3 0.05 0.03 -0.06 -0.04 1.80 1.78 2jktA1 ARG 346 HG2 0.06 0.08 0.03 -0.04 1.67 1.80 2jktA1 ARG 346 HG3 0.07 0.07 -0.07 -0.04 1.67 1.70 2jktA1 ARG 346 HD2 0.05 -0.09 0.10 -0.04 3.22 3.23 2jktA1 ARG 346 HD3 0.04 0.27 0.10 -0.04 3.22 3.59 2jktA1 TYR 347 H 0.16 0.26 -0.60 -0.55 8.29 7.56 2jktA1 TYR 347 HA 0.01 0.06 0.41 -0.75 4.56 4.28 2jktA1 TYR 347 HB2 -0.01 0.02 0.11 -0.04 3.06 3.14 2jktA1 TYR 347 HB3 -0.03 0.07 0.15 -0.04 2.98 3.13 2jktA1 TYR 347 HD2 -0.03 -0.02 -0.34 -0.04 7.15 6.72 2jktA1 TYR 347 HE2 -0.02 -0.01 -0.12 -0.04 6.85 6.66 2jktA1 LEU 348 H 0.13 0.56 0.03 -0.55 8.37 8.54 2jktA1 LEU 348 HA 0.04 0.02 0.37 -0.75 4.35 4.03 2jktA1 LEU 348 HB2 -0.24 0.06 0.18 -0.04 1.64 1.59 2jktA1 LEU 348 HB3 -1.28 -0.00 -0.01 -0.04 1.64 0.31 2jktA1 LEU 348 HG -0.44 0.00 0.03 -0.04 1.64 1.19 2jktA1 LEU 348 HD13 0.05 0.01 -0.01 -0.04 0.93 0.95 2jktA1 LEU 348 HD23 -0.33 0.00 -0.03 -0.04 0.89 0.49 2jktA1 ALA 349 H 0.26 0.84 -0.17 -0.55 8.40 8.78 2jktA1 ALA 349 HA 0.44 -0.01 0.40 -0.75 4.34 4.41 2jktA1 ALA 349 HB3 0.26 0.04 -0.00 -0.04 1.41 1.67 2jktA1 LEU 350 H 0.02 0.48 -0.22 -0.55 8.37 8.10 2jktA1 LEU 350 HA -0.02 0.00 0.40 -0.75 4.35 3.98 2jktA1 LEU 350 HB2 -0.19 0.14 0.06 -0.04 1.64 1.60 2jktA1 LEU 350 HB3 -0.11 0.06 -0.17 -0.04 1.64 1.37 2jktA1 LEU 350 HG -0.01 0.08 0.05 -0.04 1.64 1.71 2jktA1 LEU 350 HD13 -0.07 -0.03 -0.14 -0.04 0.93 0.64 2jktA1 LEU 350 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 2jktA1 GLU 351 H -0.07 0.32 -0.44 -0.55 8.60 7.87 2jktA1 GLU 351 HA -0.08 0.07 0.55 -0.75 4.29 4.08 2jktA1 GLU 351 HB2 -0.12 0.08 0.12 -0.04 2.09 2.12 2jktA1 GLU 351 HB3 0.03 0.07 0.10 -0.04 1.99 2.14 2jktA1 GLU 351 HG2 0.02 0.00 -0.05 -0.04 2.34 2.28 2jktA1 GLU 351 HG3 -0.03 -0.03 0.02 -0.04 2.34 2.26 2jktA1 SER 352 H 0.13 0.55 0.01 -0.55 8.46 8.60 2jktA1 SER 352 HA 0.09 0.05 0.28 -0.75 4.49 4.15 2jktA1 SER 352 HB2 0.42 0.16 0.17 -0.04 3.95 4.66 2jktA1 SER 352 HB3 0.12 0.01 0.03 -0.04 3.93 4.04 2jktA1 MET 353 H 0.04 0.62 -0.15 -0.55 8.47 8.43 2jktA1 MET 353 HA -0.01 0.01 0.41 -0.75 4.52 4.18 2jktA1 MET 353 HB2 -0.03 0.11 0.06 -0.04 2.15 2.25 2jktA1 MET 353 HB3 -0.01 0.05 0.05 -0.04 2.03 2.08 2jktA1 MET 353 HG2 0.01 0.01 -0.17 -0.04 2.63 2.44 2jktA1 MET 353 HG3 -0.02 -0.06 0.00 -0.04 2.56 2.44 2jktA1 MET 353 HE3 -0.19 0.01 -0.31 -0.04 2.10 1.56 2jktA1 CYS 354 H 0.00 0.40 -0.32 -0.55 8.50 8.03 2jktA1 CYS 354 HA 0.02 0.02 0.37 -0.75 4.58 4.23 2jktA1 CYS 354 HB2 -0.01 0.31 0.22 -0.04 2.97 3.45 2jktA1 CYS 354 HB3 0.00 0.11 0.05 -0.04 2.97 3.09 2jktA1 THR 355 H 0.02 0.22 -0.74 -0.55 8.28 7.24 2jktA1 THR 355 HA 0.03 0.09 0.57 -0.75 4.39 4.32 2jktA1 THR 355 HB 0.04 0.18 0.14 -0.04 4.32 4.64 2jktA1 THR 355 HG23 0.04 -0.02 -0.27 -0.04 1.22 0.93 2jktA1 LEU 356 H 0.02 0.36 -0.04 -0.55 8.37 8.17 2jktA1 LEU 356 HA 0.02 0.04 0.49 -0.75 4.35 4.14 2jktA1 LEU 356 HB2 0.01 0.12 0.16 -0.04 1.64 1.89 2jktA1 LEU 356 HB3 0.01 0.08 0.11 -0.04 1.64 1.80 2jktA1 LEU 356 HG 0.01 -0.02 0.10 -0.04 1.64 1.69 2jktA1 LEU 356 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.83 2jktA1 LEU 356 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.81 2jktA1 ALA 357 H 0.02 0.29 -0.54 -0.55 8.40 7.62 2jktA1 ALA 357 HA 0.01 -0.10 0.36 -0.75 4.34 3.86 2jktA1 ALA 357 HB3 0.02 0.10 0.05 -0.04 1.41 1.54 2jktA1 SER 358 H 0.01 0.37 -0.57 -0.55 8.46 7.73 2jktA1 SER 358 HA -0.00 0.15 0.78 -0.75 4.49 4.66 2jktA1 SER 358 HB2 0.00 -0.03 0.18 -0.04 3.95 4.06 2jktA1 SER 358 HB3 0.01 -0.04 0.07 -0.04 3.93 3.92 2jktA1 SER 359 H -0.00 0.39 -0.33 -0.55 8.46 7.97 2jktA1 SER 359 HA -0.00 0.21 0.84 -0.75 4.49 4.77 2jktA1 SER 359 HB2 0.03 0.14 0.13 -0.04 3.95 4.20 2jktA1 SER 359 HB3 0.01 0.24 0.21 -0.04 3.93 4.36 2jktA1 GLU 360 H -0.09 0.26 0.10 -0.55 8.60 8.33 2jktA1 GLU 360 HA -0.22 0.22 0.99 -0.75 4.29 4.53 2jktA1 GLU 360 HB2 -0.28 0.08 0.08 -0.04 2.09 1.93 2jktA1 GLU 360 HB3 -0.61 -0.02 0.21 -0.04 1.99 1.53 2jktA1 GLU 360 HG2 -0.18 -0.02 0.03 -0.04 2.34 2.13 2jktA1 GLU 360 HG3 -0.13 0.09 -0.19 -0.04 2.34 2.07 2jktA1 PHE 361 H -0.04 0.07 -0.17 -0.55 8.34 7.64 2jktA1 PHE 361 HA -0.20 0.17 0.47 -0.75 4.62 4.30 2jktA1 PHE 361 HB2 -0.08 0.03 -0.19 -0.04 3.15 2.88 2jktA1 PHE 361 HB3 -0.14 -0.06 0.09 -0.04 3.06 2.91 2jktA1 PHE 361 HD2 -0.06 -0.03 -0.09 -0.04 7.28 7.06 2jktA1 PHE 361 HE2 -0.02 0.03 0.00 -0.04 7.38 7.35 2jktA1 PHE 361 HZ -0.02 -0.01 0.01 -0.04 7.32 7.26 2jktA1 SER 362 H -0.06 0.16 -0.05 -0.55 8.46 7.97 2jktA1 SER 362 HA 0.00 0.21 0.58 -0.75 4.49 4.52 2jktA1 SER 362 HB2 0.03 -0.01 0.06 -0.04 3.95 3.99 2jktA1 SER 362 HB3 0.01 0.16 0.07 -0.04 3.93 4.13 2jktA1 HIS 363 H -0.18 0.09 -0.36 -0.55 8.41 7.42 2jktA1 HIS 363 HA 0.00 0.07 0.18 -0.75 4.63 4.12 2jktA1 HIS 363 HB2 0.01 0.24 0.37 -0.04 3.26 3.83 2jktA1 HIS 363 HB3 0.00 -0.01 0.13 -0.04 3.20 3.28 2jktA1 HIS 363 HD2 0.03 0.07 -0.21 -0.04 6.97 6.82 2jktA1 HIS 363 HE1 0.05 -0.01 -0.04 -0.04 7.75 7.71 2jktA1 GLU 364 H 0.00 -0.02 -0.21 -0.55 8.60 7.82 2jktA1 GLU 364 HA 0.01 0.14 0.28 -0.75 4.29 3.96 2jktA1 GLU 364 HB2 0.01 0.33 0.34 -0.04 2.09 2.73 2jktA1 GLU 364 HB3 -0.00 -0.08 0.26 -0.04 1.99 2.13 2jktA1 GLU 364 HG2 -0.01 0.12 0.03 -0.04 2.34 2.43 2jktA1 GLU 364 HG3 -0.01 -0.10 -0.24 -0.04 2.34 1.95 2jktA1 ALA 365 H 0.06 0.15 -0.34 -0.55 8.40 7.72 2jktA1 ALA 365 HA 0.03 0.07 0.07 -0.75 4.34 3.76 2jktA1 ALA 365 HB3 0.08 0.06 0.04 -0.04 1.41 1.55 2jktA1 VAL 366 H 0.04 -0.04 -1.01 -0.55 8.24 6.69 2jktA1 VAL 366 HA 0.17 0.09 0.44 -0.75 4.13 4.07 2jktA1 VAL 366 HB 0.03 0.01 -0.01 -0.04 2.12 2.11 2jktA1 VAL 366 HG13 0.04 0.02 -0.25 -0.04 0.97 0.73 2jktA1 VAL 366 HG23 0.04 0.01 -0.10 -0.04 0.95 0.85 2jktA1 LYS 367 H 0.00 0.62 0.01 -0.55 8.42 8.50 2jktA1 LYS 367 HA -0.01 0.06 0.31 -0.75 4.32 3.93 2jktA1 LYS 367 HB2 -0.03 0.08 0.06 -0.04 1.87 1.93 2jktA1 LYS 367 HB3 -0.04 -0.09 0.14 -0.04 1.79 1.76 2jktA1 LYS 367 HG2 -0.03 0.11 0.08 -0.04 1.46 1.57 2jktA1 LYS 367 HG3 -0.02 0.02 0.13 -0.04 1.46 1.55 2jktA1 LYS 367 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.63 2jktA1 LYS 367 HD3 -0.06 -0.11 0.01 -0.04 1.68 1.48 2jktA1 LYS 367 HE2 -0.05 0.10 -0.09 -0.04 2.99 2.90 2jktA1 LYS 367 HE3 -0.03 0.00 0.00 -0.04 2.99 2.92 2jktA1 THR 368 H -0.09 0.33 -0.95 -0.55 8.28 7.02 2jktA1 THR 368 HA -0.15 0.06 0.48 -0.75 4.39 4.03 2jktA1 THR 368 HB -0.55 0.27 0.05 -0.04 4.32 4.05 2jktA1 THR 368 HG23 -0.33 -0.03 -0.01 -0.04 1.22 0.81 2jktA1 HIS 369 H -0.03 0.59 -0.15 -0.55 8.41 8.27 2jktA1 HIS 369 HA -0.00 0.16 0.90 -0.75 4.63 4.94 2jktA1 HIS 369 HB2 -0.00 0.10 0.05 -0.04 3.26 3.37 2jktA1 HIS 369 HB3 0.00 -0.09 0.14 -0.04 3.20 3.21 2jktA1 HIS 369 HD2 -0.01 0.05 0.10 -0.04 6.97 7.06 2jktA1 HIS 369 HE1 -0.02 -0.05 0.03 -0.04 7.75 7.68 2jktA1 ILE 370 H -0.01 0.34 -0.37 -0.55 8.25 7.66 2jktA1 ILE 370 HA 0.02 0.08 0.20 -0.75 4.18 3.72 2jktA1 ILE 370 HB -0.01 -0.02 -0.04 -0.04 1.89 1.77 2jktA1 ILE 370 HG12 -0.01 0.00 0.04 -0.04 1.49 1.48 2jktA1 ILE 370 HG13 -0.03 0.29 0.06 -0.04 1.21 1.49 2jktA1 ILE 370 HG23 -0.00 -0.01 -0.04 -0.04 0.93 0.84 2jktA1 ILE 370 HD13 -0.04 -0.03 0.05 -0.04 0.88 0.83 2jktA1 GLU 371 H 0.01 0.13 -0.45 -0.55 8.60 7.74 2jktA1 GLU 371 HA 0.01 0.07 0.41 -0.75 4.29 4.03 2jktA1 GLU 371 HB2 0.02 -0.00 0.09 -0.04 2.09 2.15 2jktA1 GLU 371 HB3 0.01 0.03 -0.00 -0.04 1.99 1.99 2jktA1 GLU 371 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 2jktA1 GLU 371 HG3 -0.01 0.04 0.01 -0.04 2.34 2.34 2jktA1 THR 372 H 0.06 0.12 -0.06 -0.55 8.28 7.85 2jktA1 THR 372 HA 0.04 0.03 0.27 -0.75 4.39 3.97 2jktA1 THR 372 HB 0.10 0.09 0.12 -0.04 4.32 4.58 2jktA1 THR 372 HG23 0.04 0.04 -0.19 -0.04 1.22 1.07 2jktA1 VAL 373 H 0.05 0.48 -0.31 -0.55 8.24 7.91 2jktA1 VAL 373 HA 0.01 0.09 0.62 -0.75 4.13 4.11 2jktA1 VAL 373 HB 0.00 -0.00 0.01 -0.04 2.12 2.08 2jktA1 VAL 373 HG13 0.05 0.05 -0.13 -0.04 0.97 0.89 2jktA1 VAL 373 HG23 0.01 0.00 -0.29 -0.04 0.95 0.63 2jktA1 ILE 374 H 0.02 0.53 -0.09 -0.55 8.25 8.16 2jktA1 ILE 374 HA 0.00 0.03 0.52 -0.75 4.18 3.97 2jktA1 ILE 374 HB 0.01 0.21 0.24 -0.04 1.89 2.31 2jktA1 ILE 374 HG12 0.02 -0.04 0.04 -0.04 1.49 1.46 2jktA1 ILE 374 HG13 0.01 0.04 0.04 -0.04 1.21 1.26 2jktA1 ILE 374 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.70 2jktA1 ILE 374 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.74 2jktA1 ASN 375 H 0.01 0.48 -0.28 -0.55 8.53 8.19 2jktA1 ASN 375 HA 0.01 0.03 0.52 -0.75 4.76 4.56 2jktA1 ASN 375 HB2 0.01 -0.04 0.05 -0.04 2.88 2.85 2jktA1 ASN 375 HB3 0.02 0.22 0.12 -0.04 2.79 3.10 2jktA1 ASN 375 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 2jktA1 ASN 375 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.66 2jktA1 ALA 376 H 0.01 0.48 -0.01 -0.55 8.40 8.33 2jktA1 ALA 376 HA 0.01 -0.03 0.39 -0.75 4.34 3.95 2jktA1 ALA 376 HB3 0.00 0.05 0.10 -0.04 1.41 1.51 2jktA1 LEU 377 H -0.03 0.43 -0.41 -0.55 8.37 7.82 2jktA1 LEU 377 HA -0.11 -0.02 0.30 -0.75 4.35 3.77 2jktA1 LEU 377 HB2 -0.12 -0.09 0.02 -0.04 1.64 1.41 2jktA1 LEU 377 HB3 -0.05 0.13 0.05 -0.04 1.64 1.72 2jktA1 LEU 377 HG -0.07 0.06 -0.37 -0.04 1.64 1.22 2jktA1 LEU 377 HD13 -0.48 -0.03 0.03 -0.04 0.93 0.41 2jktA1 LEU 377 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.71 2jktA1 LYS 378 H -0.01 0.34 -0.39 -0.55 8.42 7.81 2jktA1 LYS 378 HA 0.02 -0.00 0.30 -0.75 4.32 3.88 2jktA1 LYS 378 HB2 0.01 0.21 0.23 -0.04 1.87 2.27 2jktA1 LYS 378 HB3 0.01 -0.07 0.09 -0.04 1.79 1.78 2jktA1 LYS 378 HG2 0.02 -0.05 -0.04 -0.04 1.46 1.35 2jktA1 LYS 378 HG3 0.03 -0.01 0.03 -0.04 1.46 1.47 2jktA1 LYS 378 HD2 0.02 0.04 -0.02 -0.04 1.69 1.69 2jktA1 LYS 378 HD3 0.02 -0.05 -0.03 -0.04 1.68 1.58 2jktA1 LYS 378 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.92 2jktA1 LYS 378 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 2jktA1 THR 379 H 0.01 0.44 -0.01 -0.55 8.28 8.16 2jktA1 THR 379 HA 0.02 0.06 0.60 -0.75 4.39 4.31 2jktA1 THR 379 HB 0.01 -0.08 0.02 -0.04 4.32 4.24 2jktA1 THR 379 HG23 0.01 0.04 -0.02 -0.04 1.22 1.21 2jktA1 GLU 380 H 0.01 0.25 0.07 -0.55 8.60 8.38 2jktA1 GLU 380 HA 0.02 -0.14 0.32 -0.75 4.29 3.74 2jktA1 GLU 380 HB2 -0.00 0.38 0.10 -0.04 2.09 2.53 2jktA1 GLU 380 HB3 0.02 -0.05 -0.08 -0.04 1.99 1.83 2jktA1 GLU 380 HG2 0.02 -0.03 0.14 -0.04 2.34 2.42 2jktA1 GLU 380 HG3 0.02 -0.07 0.01 -0.04 2.34 2.26 2jktA1 ARG 381 H 0.02 -0.01 0.19 -0.55 8.46 8.11 2jktA1 ARG 381 HA 0.04 0.20 0.76 -0.75 4.34 4.59 2jktA1 ARG 381 HB2 0.03 -0.07 -0.02 -0.04 1.90 1.79 2jktA1 ARG 381 HB3 0.03 -0.04 0.18 -0.04 1.80 1.92 2jktA1 ARG 381 HG2 0.03 0.20 0.08 -0.04 1.67 1.93 2jktA1 ARG 381 HG3 0.02 -0.04 0.11 -0.04 1.67 1.72 2jktA1 ARG 381 HD2 0.02 -0.07 0.03 -0.04 3.22 3.16 2jktA1 ARG 381 HD3 0.02 0.01 0.05 -0.04 3.22 3.25 2jktA1 ASP 382 H 0.04 0.10 0.09 -0.55 8.40 8.08 2jktA1 ASP 382 HA 0.03 -0.02 0.41 -0.75 4.63 4.31 2jktA1 ASP 382 HB2 0.03 -0.01 0.12 -0.04 2.71 2.81 2jktA1 ASP 382 HB3 0.04 0.65 0.86 -0.04 2.70 4.21 2jktA1 VAL 383 H 0.05 0.16 0.16 -0.55 8.24 8.06 2jktA1 VAL 383 HA 0.11 0.15 0.11 -0.75 4.13 3.75 2jktA1 VAL 383 HB 0.06 -0.02 0.11 -0.04 2.12 2.23 2jktA1 VAL 383 HG13 0.12 0.01 -0.00 -0.04 0.97 1.06 2jktA1 VAL 383 HG23 0.08 0.02 0.12 -0.04 0.95 1.12 2jktA1 SER 384 H 0.07 -0.04 -0.65 -0.55 8.46 7.30 2jktA1 SER 384 HA 0.12 0.07 0.46 -0.75 4.49 4.39 2jktA1 SER 384 HB2 0.23 0.05 0.01 -0.04 3.95 4.20 2jktA1 SER 384 HB3 0.06 -0.02 0.05 -0.04 3.93 3.97 2jktA1 VAL 385 H 0.14 0.21 0.03 -0.55 8.24 8.06 2jktA1 VAL 385 HA 0.03 0.03 0.42 -0.75 4.13 3.85 2jktA1 VAL 385 HB 0.07 0.12 0.07 -0.04 2.12 2.34 2jktA1 VAL 385 HG13 0.00 0.03 -0.26 -0.04 0.97 0.70 2jktA1 VAL 385 HG23 0.18 -0.03 -0.01 -0.04 0.95 1.05 2jktA1 ARG 386 H 0.02 0.30 -0.45 -0.55 8.46 7.78 2jktA1 ARG 386 HA -0.16 0.10 0.21 -0.75 4.34 3.74 2jktA1 ARG 386 HB2 0.03 -0.13 -0.08 -0.04 1.90 1.68 2jktA1 ARG 386 HB3 -0.35 -0.02 -0.06 -0.04 1.80 1.32 2jktA1 ARG 386 HG2 -0.12 0.16 0.03 -0.04 1.67 1.71 2jktA1 ARG 386 HG3 -0.04 0.03 -0.12 -0.04 1.67 1.50 2jktA1 ARG 386 HD2 0.05 0.60 0.15 -0.04 3.22 3.98 2jktA1 ARG 386 HD3 0.08 -0.34 -0.34 -0.04 3.22 2.57 2jktA1 GLN 387 H 0.00 0.43 -0.27 -0.55 8.47 8.09 2jktA1 GLN 387 HA -0.05 0.05 0.59 -0.75 4.36 4.19 2jktA1 GLN 387 HB2 0.05 0.13 0.19 -0.04 2.15 2.48 2jktA1 GLN 387 HB3 0.03 -0.03 -0.06 -0.04 2.02 1.92 2jktA1 GLN 387 HG2 0.11 -0.02 -0.00 -0.04 2.40 2.44 2jktA1 GLN 387 HG3 0.19 0.01 -0.01 -0.04 2.39 2.54 2jktA1 GLN 387 HE21 0.06 -0.05 -0.06 -0.04 6.97 6.87 2jktA1 GLN 387 HE22 0.10 -0.02 -0.05 -0.04 7.69 7.68 2jktA1 ARG 388 H -0.06 0.48 0.01 -0.55 8.46 8.33 2jktA1 ARG 388 HA -0.09 -0.01 0.26 -0.75 4.34 3.75 2jktA1 ARG 388 HB2 -0.31 0.09 0.06 -0.04 1.90 1.70 2jktA1 ARG 388 HB3 -0.30 0.01 -0.07 -0.04 1.80 1.39 2jktA1 ARG 388 HG2 -0.14 0.14 0.07 -0.04 1.67 1.70 2jktA1 ARG 388 HG3 -1.16 -0.03 -0.03 -0.04 1.67 0.40 2jktA1 ARG 388 HD2 -0.05 -0.05 -0.04 -0.04 3.22 3.04 2jktA1 ARG 388 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2jktA1 ALA 389 H -0.10 0.28 -0.86 -0.55 8.40 7.17 2jktA1 ALA 389 HA -0.05 0.06 0.56 -0.75 4.34 4.16 2jktA1 ALA 389 HB3 -0.09 0.06 -0.02 -0.04 1.41 1.32 2jktA1 VAL 390 H -0.13 0.41 0.06 -0.55 8.24 8.04 2jktA1 VAL 390 HA -0.02 -0.00 0.43 -0.75 4.13 3.79 2jktA1 VAL 390 HB -0.11 0.14 0.27 -0.04 2.12 2.38 2jktA1 VAL 390 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.77 2jktA1 VAL 390 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.90 2jktA1 ASP 391 H -0.02 0.68 -0.18 -0.55 8.40 8.34 2jktA1 ASP 391 HA 0.03 0.00 0.41 -0.75 4.63 4.31 2jktA1 ASP 391 HB2 -0.02 0.10 -0.01 -0.04 2.71 2.75 2jktA1 ASP 391 HB3 0.01 0.01 -0.04 -0.04 2.70 2.63 2jktA1 LEU 392 H 0.00 0.32 -0.38 -0.55 8.37 7.76 2jktA1 LEU 392 HA 0.04 0.05 0.43 -0.75 4.35 4.11 2jktA1 LEU 392 HB2 -0.01 0.12 0.15 -0.04 1.64 1.86 2jktA1 LEU 392 HB3 -0.00 0.20 0.15 -0.04 1.64 1.95 2jktA1 LEU 392 HG 0.02 -0.03 -0.33 -0.04 1.64 1.26 2jktA1 LEU 392 HD13 0.02 -0.02 -0.19 -0.04 0.93 0.70 2jktA1 LEU 392 HD23 0.00 -0.01 -0.08 -0.04 0.89 0.76 2jktA1 LEU 393 H 0.04 0.43 -0.26 -0.55 8.37 8.03 2jktA1 LEU 393 HA 0.03 0.04 0.41 -0.75 4.35 4.08 2jktA1 LEU 393 HB2 0.06 0.14 0.08 -0.04 1.64 1.87 2jktA1 LEU 393 HB3 0.05 -0.09 -0.07 -0.04 1.64 1.48 2jktA1 LEU 393 HG 0.01 0.12 -0.10 -0.04 1.64 1.63 2jktA1 LEU 393 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 2jktA1 LEU 393 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 2jktA1 TYR 394 H 0.19 0.46 -0.21 -0.55 8.29 8.18 2jktA1 TYR 394 HA 0.06 -0.00 0.49 -0.75 4.56 4.35 2jktA1 TYR 394 HB2 0.05 -0.00 0.10 -0.04 3.06 3.16 2jktA1 TYR 394 HB3 0.04 0.17 0.14 -0.04 2.98 3.29 2jktA1 TYR 394 HD2 0.05 0.04 -0.08 -0.04 7.15 7.12 2jktA1 TYR 394 HE2 0.05 -0.01 0.03 -0.04 6.85 6.88 2jktA1 ALA 395 H 0.15 0.38 -0.34 -0.55 8.40 8.05 2jktA1 ALA 395 HA 0.06 0.09 0.53 -0.75 4.34 4.27 2jktA1 ALA 395 HB3 0.10 -0.00 0.11 -0.04 1.41 1.58 2jktA1 MET 396 H 0.01 0.21 -0.74 -0.55 8.47 7.41 2jktA1 MET 396 HA -0.02 0.15 0.47 -0.75 4.52 4.37 2jktA1 MET 396 HB2 -0.01 -0.14 0.09 -0.04 2.15 2.05 2jktA1 MET 396 HB3 0.01 0.11 -0.18 -0.04 2.03 1.93 2jktA1 MET 396 HG2 0.01 0.11 -0.08 -0.04 2.63 2.63 2jktA1 MET 396 HG3 -0.02 -0.12 -0.07 -0.04 2.56 2.31 2jktA1 MET 396 HE3 0.01 -0.05 -0.11 -0.04 2.10 1.92 2jktA1 CYS 397 H -0.07 0.27 -0.11 -0.55 8.50 8.05 2jktA1 CYS 397 HA -0.15 -0.07 0.66 -0.75 4.58 4.27 2jktA1 CYS 397 HB2 -0.05 0.17 0.20 -0.04 2.97 3.25 2jktA1 CYS 397 HB3 -0.06 0.02 0.10 -0.04 2.97 2.98 2jktA1 ASP 398 H -0.33 0.02 0.22 -0.55 8.40 7.77 2jktA1 ASP 398 HA -0.84 0.27 0.50 -0.75 4.63 3.80 2jktA1 ASP 398 HB2 -0.17 -0.06 0.21 -0.04 2.71 2.65 2jktA1 ASP 398 HB3 -0.18 0.20 0.01 -0.04 2.70 2.68 2jktA1 ARG 399 H -0.16 0.22 0.17 -0.55 8.46 8.14 2jktA1 ARG 399 HA -0.00 0.20 0.44 -0.75 4.34 4.23 2jktA1 ARG 399 HB2 -0.01 -0.04 0.09 -0.04 1.90 1.91 2jktA1 ARG 399 HB3 0.05 0.10 0.15 -0.04 1.80 2.06 2jktA1 ARG 399 HG2 0.36 0.09 0.08 -0.04 1.67 2.17 2jktA1 ARG 399 HG3 0.10 -0.06 0.14 -0.04 1.67 1.81 2jktA1 ARG 399 HD2 0.09 -0.01 0.04 -0.04 3.22 3.30 2jktA1 ARG 399 HD3 0.06 -0.05 0.03 -0.04 3.22 3.22 2jktA1 SER 400 H -0.15 -0.00 -0.47 -0.55 8.46 7.29 2jktA1 SER 400 HA -0.10 0.15 0.34 -0.75 4.49 4.13 2jktA1 SER 400 HB2 -0.08 0.06 -0.09 -0.04 3.95 3.79 2jktA1 SER 400 HB3 -0.07 0.05 0.04 -0.04 3.93 3.91 2jktA1 ASN 401 H -0.13 0.12 0.07 -0.55 8.53 8.05 2jktA1 ASN 401 HA -0.08 0.18 0.90 -0.75 4.76 5.01 2jktA1 ASN 401 HB2 -0.04 -0.02 0.15 -0.04 2.88 2.93 2jktA1 ASN 401 HB3 -0.06 0.06 0.09 -0.04 2.79 2.84 2jktA1 ASN 401 HD21 -0.09 0.25 0.13 -0.04 7.03 7.27 2jktA1 ASN 401 HD22 -0.07 0.01 0.07 -0.04 7.74 7.71 2jktA1 ALA 402 H -0.13 0.22 -0.32 -0.55 8.40 7.63 2jktA1 ALA 402 HA 0.02 0.05 0.33 -0.75 4.34 3.99 2jktA1 ALA 402 HB3 0.03 0.12 0.05 -0.04 1.41 1.57 2jktA1 GLN 403 H -0.28 0.20 -0.19 -0.55 8.47 7.65 2jktA1 GLN 403 HA 0.01 0.05 0.34 -0.75 4.36 4.00 2jktA1 GLN 403 HB2 -0.32 0.03 0.05 -0.04 2.15 1.87 2jktA1 GLN 403 HB3 -0.28 0.03 -0.03 -0.04 2.02 1.70 2jktA1 GLN 403 HG2 -1.97 -0.01 0.02 -0.04 2.40 0.40 2jktA1 GLN 403 HG3 -1.51 0.01 0.03 -0.04 2.39 0.88 2jktA1 GLN 403 HE21 -0.34 -0.01 0.05 -0.04 6.97 6.64 2jktA1 GLN 403 HE22 -0.81 -0.02 0.04 -0.04 7.69 6.85 2jktA1 GLN 404 H -0.07 0.03 -0.42 -0.55 8.47 7.47 2jktA1 GLN 404 HA 0.01 0.01 0.38 -0.75 4.36 4.00 2jktA1 GLN 404 HB2 -0.04 -0.04 0.22 -0.04 2.15 2.25 2jktA1 GLN 404 HB3 -0.01 0.03 0.01 -0.04 2.02 2.01 2jktA1 GLN 404 HG2 -0.02 -0.02 0.05 -0.04 2.40 2.37 2jktA1 GLN 404 HG3 -0.04 0.01 0.08 -0.04 2.39 2.39 2jktA1 GLN 404 HE21 0.00 0.01 -0.07 -0.04 6.97 6.87 2jktA1 GLN 404 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.61 2jktA1 ILE 405 H 0.03 0.68 0.01 -0.55 8.25 8.43 2jktA1 ILE 405 HA 0.05 0.03 0.47 -0.75 4.18 3.97 2jktA1 ILE 405 HB 0.07 0.05 0.10 -0.04 1.89 2.07 2jktA1 ILE 405 HG12 0.03 -0.02 -0.02 -0.04 1.49 1.43 2jktA1 ILE 405 HG13 0.01 -0.00 0.02 -0.04 1.21 1.19 2jktA1 ILE 405 HG23 0.08 0.01 -0.24 -0.04 0.93 0.74 2jktA1 ILE 405 HD13 -0.00 0.02 -0.08 -0.04 0.88 0.78 2jktA1 VAL 406 H 0.18 0.70 0.01 -0.55 8.24 8.59 2jktA1 VAL 406 HA 0.15 -0.01 0.22 -0.75 4.13 3.73 2jktA1 VAL 406 HB 0.44 0.04 -0.03 -0.04 2.12 2.53 2jktA1 VAL 406 HG13 0.04 -0.02 -0.04 -0.04 0.97 0.91 2jktA1 VAL 406 HG23 0.48 0.20 -0.04 -0.04 0.95 1.55 2jktA1 ALA 407 H 0.15 0.39 -0.57 -0.55 8.40 7.83 2jktA1 ALA 407 HA 0.11 0.02 0.53 -0.75 4.34 4.24 2jktA1 ALA 407 HB3 0.09 0.05 0.10 -0.04 1.41 1.62 2jktA1 GLU 408 H 0.07 0.39 0.08 -0.55 8.60 8.60 2jktA1 GLU 408 HA 0.06 0.00 0.33 -0.75 4.29 3.92 2jktA1 GLU 408 HB2 0.05 0.08 0.22 -0.04 2.09 2.40 2jktA1 GLU 408 HB3 0.05 0.01 -0.01 -0.04 1.99 1.99 2jktA1 GLU 408 HG2 0.02 0.01 0.05 -0.04 2.34 2.38 2jktA1 GLU 408 HG3 0.03 0.01 0.04 -0.04 2.34 2.38 2jktA1 MET 409 H 0.09 0.63 -0.33 -0.55 8.47 8.31 2jktA1 MET 409 HA 0.14 0.03 0.47 -0.75 4.52 4.40 2jktA1 MET 409 HB2 0.10 0.09 -0.04 -0.04 2.15 2.26 2jktA1 MET 409 HB3 0.10 -0.05 -0.11 -0.04 2.03 1.93 2jktA1 MET 409 HG2 0.12 -0.03 -0.04 -0.04 2.63 2.64 2jktA1 MET 409 HG3 0.10 0.03 -0.11 -0.04 2.56 2.54 2jktA1 MET 409 HE3 0.17 -0.00 -0.12 -0.04 2.10 2.11 2jktA1 LEU 410 H 0.07 0.54 -0.21 -0.55 8.37 8.23 2jktA1 LEU 410 HA 0.02 -0.00 0.48 -0.75 4.35 4.09 2jktA1 LEU 410 HB2 0.05 0.18 0.27 -0.04 1.64 2.10 2jktA1 LEU 410 HB3 0.02 -0.07 0.04 -0.04 1.64 1.59 2jktA1 LEU 410 HG 0.03 0.17 0.07 -0.04 1.64 1.86 2jktA1 LEU 410 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 2jktA1 LEU 410 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 2jktA1 SER 411 H 0.07 0.36 -0.36 -0.55 8.46 7.99 2jktA1 SER 411 HA 0.03 0.11 0.80 -0.75 4.49 4.68 2jktA1 SER 411 HB2 0.05 -0.02 0.03 -0.04 3.95 3.97 2jktA1 SER 411 HB3 0.04 -0.04 0.02 -0.04 3.93 3.91 2jktA1 TYR 412 H 0.16 0.39 -0.04 -0.55 8.29 8.26 2jktA1 TYR 412 HA 0.00 0.11 0.48 -0.75 4.56 4.40 2jktA1 TYR 412 HB2 0.01 0.08 0.07 -0.04 3.06 3.18 2jktA1 TYR 412 HB3 0.01 0.02 0.09 -0.04 2.98 3.06 2jktA1 TYR 412 HD2 0.00 0.05 -0.03 -0.04 7.15 7.13 2jktA1 TYR 412 HE2 0.00 -0.05 -0.06 -0.04 6.85 6.71 2jktA1 LEU 413 H 0.01 0.31 -0.49 -0.55 8.37 7.66 2jktA1 LEU 413 HA -0.25 0.00 0.49 -0.75 4.35 3.84 2jktA1 LEU 413 HB2 -0.07 -0.06 0.03 -0.04 1.64 1.49 2jktA1 LEU 413 HB3 -0.04 0.16 0.09 -0.04 1.64 1.81 2jktA1 LEU 413 HG -0.13 -0.01 -0.36 -0.04 1.64 1.10 2jktA1 LEU 413 HD13 -0.13 -0.05 0.01 -0.04 0.93 0.72 2jktA1 LEU 413 HD23 -0.05 0.04 0.01 -0.04 0.89 0.85 2jktA1 GLU 414 H -0.04 0.25 -0.26 -0.55 8.60 8.01 2jktA1 GLU 414 HA -0.06 0.02 0.35 -0.75 4.29 3.85 2jktA1 GLU 414 HB2 -0.00 0.25 0.18 -0.04 2.09 2.48 2jktA1 GLU 414 HB3 -0.01 -0.07 -0.03 -0.04 1.99 1.84 2jktA1 GLU 414 HG2 -0.02 -0.07 0.09 -0.04 2.34 2.30 2jktA1 GLU 414 HG3 -0.02 0.14 0.15 -0.04 2.34 2.57 2jktA1 THR 415 H -0.09 0.22 -0.79 -0.55 8.28 7.08 2jktA1 THR 415 HA -0.02 0.15 0.77 -0.75 4.39 4.54 2jktA1 THR 415 HB 0.01 -0.07 0.08 -0.04 4.32 4.30 2jktA1 THR 415 HG23 0.01 0.06 -0.13 -0.04 1.22 1.12 2jktA1 ALA 416 H -0.15 0.41 -0.13 -0.55 8.40 7.98 2jktA1 ALA 416 HA -0.15 0.12 1.07 -0.75 4.34 4.62 2jktA1 ALA 416 HB3 -0.46 0.05 0.09 -0.04 1.41 1.04 2jktA1 ASP 417 H -0.05 0.08 0.17 -0.55 8.40 8.05 2jktA1 ASP 417 HA 0.08 0.11 0.45 -0.75 4.63 4.51 2jktA1 ASP 417 HB2 0.01 -0.12 0.02 -0.04 2.71 2.57 2jktA1 ASP 417 HB3 0.01 0.01 0.18 -0.04 2.70 2.86 2jktA1 TYR 418 H 0.17 0.13 0.20 -0.55 8.29 8.24 2jktA1 TYR 418 HA -0.25 0.24 0.72 -0.75 4.56 4.51 2jktA1 TYR 418 HB2 -0.01 -0.01 0.15 -0.04 3.06 3.16 2jktA1 TYR 418 HB3 0.05 0.02 0.09 -0.04 2.98 3.10 2jktA1 TYR 418 HD2 0.01 -0.12 -0.20 -0.04 7.15 6.81 2jktA1 TYR 418 HE2 -0.00 0.06 -0.01 -0.04 6.85 6.86 2jktA1 SER 419 H 0.06 0.08 0.02 -0.55 8.46 8.07 2jktA1 SER 419 HA 0.04 0.11 0.41 -0.75 4.49 4.28 2jktA1 SER 419 HB2 0.01 0.07 -0.01 -0.04 3.95 3.99 2jktA1 SER 419 HB3 0.03 0.04 0.10 -0.04 3.93 4.05 2jktA1 ILE 420 H -0.07 0.07 -0.90 -0.55 8.25 6.80 2jktA1 ILE 420 HA -0.05 0.16 0.63 -0.75 4.18 4.16 2jktA1 ILE 420 HB -0.15 0.15 -0.07 -0.04 1.89 1.78 2jktA1 ILE 420 HG12 -0.02 -0.13 -0.15 -0.04 1.49 1.15 2jktA1 ILE 420 HG13 0.01 0.06 -0.07 -0.04 1.21 1.18 2jktA1 ILE 420 HG23 -0.12 0.02 -0.12 -0.04 0.93 0.67 2jktA1 ILE 420 HD13 0.00 0.02 -0.41 -0.04 0.88 0.45 2jktA1 ARG 421 H -0.32 0.22 -0.09 -0.55 8.46 7.71 2jktA1 ARG 421 HA -0.33 0.10 0.31 -0.75 4.34 3.66 2jktA1 ARG 421 HB2 -1.53 0.01 0.20 -0.04 1.90 0.54 2jktA1 ARG 421 HB3 -1.12 -0.00 0.04 -0.04 1.80 0.68 2jktA1 ARG 421 HG2 -0.63 0.12 0.21 -0.04 1.67 1.33 2jktA1 ARG 421 HG3 -1.34 -0.07 0.09 -0.04 1.67 0.31 2jktA1 ARG 421 HD2 -0.45 -0.06 0.06 -0.04 3.22 2.74 2jktA1 ARG 421 HD3 -0.38 -0.06 0.09 -0.04 3.22 2.83 2jktA1 GLU 422 H -0.15 0.23 -0.12 -0.55 8.60 8.01 2jktA1 GLU 422 HA 0.08 0.10 0.24 -0.75 4.29 3.95 2jktA1 GLU 422 HB2 0.33 0.01 0.12 -0.04 2.09 2.51 2jktA1 GLU 422 HB3 0.11 0.02 0.06 -0.04 1.99 2.14 2jktA1 GLU 422 HG2 0.05 -0.02 -0.13 -0.04 2.34 2.20 2jktA1 GLU 422 HG3 0.07 0.05 0.17 -0.04 2.34 2.59 2jktA1 GLU 423 H -0.04 0.21 -0.33 -0.55 8.60 7.89 2jktA1 GLU 423 HA -0.01 0.05 0.56 -0.75 4.29 4.14 2jktA1 GLU 423 HB2 -0.03 -0.02 0.11 -0.04 2.09 2.11 2jktA1 GLU 423 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 2jktA1 GLU 423 HG2 -0.02 0.08 0.09 -0.04 2.34 2.45 2jktA1 GLU 423 HG3 -0.03 0.11 -0.19 -0.04 2.34 2.19 2jktA1 ILE 424 H -0.06 0.56 -0.21 -0.55 8.25 7.99 2jktA1 ILE 424 HA 0.00 0.08 0.72 -0.75 4.18 4.22 2jktA1 ILE 424 HB -0.09 0.13 0.10 -0.04 1.89 1.99 2jktA1 ILE 424 HG12 0.05 -0.04 -0.06 -0.04 1.49 1.40 2jktA1 ILE 424 HG13 -0.05 0.08 -0.08 -0.04 1.21 1.12 2jktA1 ILE 424 HG23 0.01 -0.01 -0.20 -0.04 0.93 0.69 2jktA1 ILE 424 HD13 -0.02 0.00 -0.15 -0.04 0.88 0.67 2jktA1 VAL 425 H -0.04 0.73 0.10 -0.55 8.24 8.48 2jktA1 VAL 425 HA -0.00 0.02 0.32 -0.75 4.13 3.71 2jktA1 VAL 425 HB 0.02 0.13 0.10 -0.04 2.12 2.33 2jktA1 VAL 425 HG13 0.03 -0.02 -0.20 -0.04 0.97 0.73 2jktA1 VAL 425 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.81 2jktA1 LEU 426 H 0.01 0.41 -0.32 -0.55 8.37 7.93 2jktA1 LEU 426 HA 0.03 -0.04 0.38 -0.75 4.35 3.98 2jktA1 LEU 426 HB2 0.01 0.12 0.10 -0.04 1.64 1.82 2jktA1 LEU 426 HB3 0.03 -0.01 -0.04 -0.04 1.64 1.58 2jktA1 LEU 426 HG 0.02 -0.07 0.03 -0.04 1.64 1.57 2jktA1 LEU 426 HD13 0.02 0.05 0.06 -0.04 0.93 1.01 2jktA1 LEU 426 HD23 0.01 0.02 0.01 -0.04 0.89 0.88 2jktA1 LYS 427 H 0.02 0.35 -0.22 -0.55 8.42 8.01 2jktA1 LYS 427 HA 0.30 0.00 0.35 -0.75 4.32 4.22 2jktA1 LYS 427 HB2 0.03 0.11 0.19 -0.04 1.87 2.15 2jktA1 LYS 427 HB3 0.21 -0.03 0.03 -0.04 1.79 1.96 2jktA1 LYS 427 HG2 -0.75 -0.05 0.05 -0.04 1.46 0.67 2jktA1 LYS 427 HG3 -0.18 0.13 0.13 -0.04 1.46 1.49 2jktA1 LYS 427 HD2 -0.13 -0.00 -0.01 -0.04 1.69 1.51 2jktA1 LYS 427 HD3 -0.61 -0.02 -0.00 -0.04 1.68 1.01 2jktA1 LYS 427 HE2 -0.41 -0.03 -0.00 -0.04 2.99 2.52 2jktA1 LYS 427 HE3 -0.17 0.05 0.01 -0.04 2.99 2.84 2jktA1 VAL 428 H 0.07 0.53 -0.41 -0.55 8.24 7.88 2jktA1 VAL 428 HA 0.11 0.05 0.52 -0.75 4.13 4.06 2jktA1 VAL 428 HB 0.02 0.11 0.05 -0.04 2.12 2.27 2jktA1 VAL 428 HG13 -0.02 -0.02 -0.21 -0.04 0.97 0.68 2jktA1 VAL 428 HG23 0.07 0.01 -0.13 -0.04 0.95 0.86 2jktA1 ALA 429 H 0.03 0.69 0.06 -0.55 8.40 8.64 2jktA1 ALA 429 HA -0.01 -0.05 0.43 -0.75 4.34 3.96 2jktA1 ALA 429 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 2jktA1 ILE 430 H 0.10 0.74 -0.12 -0.55 8.25 8.41 2jktA1 ILE 430 HA 0.04 -0.02 0.29 -0.75 4.18 3.73 2jktA1 ILE 430 HB 0.21 0.12 0.10 -0.04 1.89 2.28 2jktA1 ILE 430 HG12 0.15 -0.00 -0.04 -0.04 1.49 1.56 2jktA1 ILE 430 HG13 0.06 -0.03 -0.01 -0.04 1.21 1.18 2jktA1 ILE 430 HG23 -0.00 0.00 -0.23 -0.04 0.93 0.66 2jktA1 ILE 430 HD13 0.08 0.01 -0.04 -0.04 0.88 0.88 2jktA1 LEU 431 H 0.12 0.45 -0.22 -0.55 8.37 8.18 2jktA1 LEU 431 HA 0.12 0.03 0.23 -0.75 4.35 3.97 2jktA1 LEU 431 HB2 0.16 0.06 0.13 -0.04 1.64 1.95 2jktA1 LEU 431 HB3 0.24 -0.10 0.04 -0.04 1.64 1.78 2jktA1 LEU 431 HG 0.12 0.41 0.19 -0.04 1.64 2.32 2jktA1 LEU 431 HD13 0.09 -0.04 0.01 -0.04 0.93 0.95 2jktA1 LEU 431 HD23 -0.17 -0.02 -0.00 -0.04 0.89 0.65 2jktA1 ALA 432 H 0.07 0.58 -0.27 -0.55 8.40 8.22 2jktA1 ALA 432 HA 0.22 0.01 0.61 -0.75 4.34 4.43 2jktA1 ALA 432 HB3 -0.33 -0.00 0.08 -0.04 1.41 1.11 2jktA1 GLU 433 H 0.13 0.68 0.11 -0.55 8.60 8.97 2jktA1 GLU 433 HA -0.35 -0.04 0.30 -0.75 4.29 3.44 2jktA1 GLU 433 HB2 -0.25 -0.06 0.09 -0.04 2.09 1.82 2jktA1 GLU 433 HB3 0.16 0.10 0.11 -0.04 1.99 2.31 2jktA1 GLU 433 HG2 -0.01 0.02 -0.12 -0.04 2.34 2.19 2jktA1 GLU 433 HG3 -0.07 0.05 -0.35 -0.04 2.34 1.92 2jktA1 LYS 434 H -0.01 0.10 -0.98 -0.55 8.42 6.98 2jktA1 LYS 434 HA -0.14 0.16 0.89 -0.75 4.32 4.48 2jktA1 LYS 434 HB2 -0.21 -0.07 -0.05 -0.04 1.87 1.50 2jktA1 LYS 434 HB3 -0.28 0.19 -0.00 -0.04 1.79 1.65 2jktA1 LYS 434 HG2 -1.78 -0.01 -0.40 -0.04 1.46 -0.78 2jktA1 LYS 434 HG3 -0.52 -0.04 -0.02 -0.04 1.46 0.84 2jktA1 LYS 434 HD2 -0.28 -0.03 -0.08 -0.04 1.69 1.27 2jktA1 LYS 434 HD3 -0.55 0.01 -0.13 -0.04 1.68 0.98 2jktA1 LYS 434 HE2 -0.55 -0.01 -0.08 -0.04 2.99 2.30 2jktA1 LYS 434 HE3 -0.26 -0.03 -0.04 -0.04 2.99 2.62 2jktA1 TYR 435 H 0.15 0.35 -0.02 -0.55 8.29 8.22 2jktA1 TYR 435 HA 0.06 0.18 0.84 -0.75 4.56 4.88 2jktA1 TYR 435 HB2 0.14 0.28 0.11 -0.04 3.06 3.55 2jktA1 TYR 435 HB3 0.04 -0.15 0.05 -0.04 2.98 2.88 2jktA1 TYR 435 HD2 0.02 0.01 -0.06 -0.04 7.15 7.08 2jktA1 TYR 435 HE2 -0.06 0.01 -0.08 -0.04 6.85 6.69 2jktA1 ALA 436 H 0.19 0.28 -0.17 -0.55 8.40 8.15 2jktA1 ALA 436 HA 0.41 -0.09 0.43 -0.75 4.34 4.33 2jktA1 ALA 436 HB3 0.09 0.01 -0.04 -0.04 1.41 1.43 2jktA1 VAL 437 H 0.02 -0.03 0.20 -0.55 8.24 7.89 2jktA1 VAL 437 HA 0.17 0.24 0.82 -0.75 4.13 4.61 2jktA1 VAL 437 HB 0.02 -0.03 0.04 -0.04 2.12 2.11 2jktA1 VAL 437 HG13 0.03 0.04 -0.00 -0.04 0.97 1.00 2jktA1 VAL 437 HG23 -0.13 -0.04 0.18 -0.04 0.95 0.92 2jktA1 ASP 438 H 0.03 0.09 0.18 -0.55 8.40 8.14 2jktA1 ASP 438 HA 0.14 0.15 0.68 -0.75 4.63 4.85 2jktA1 ASP 438 HB2 0.00 0.11 0.15 -0.04 2.71 2.94 2jktA1 ASP 438 HB3 0.09 -0.02 0.24 -0.04 2.70 2.97 2jktA1 TYR 439 H 0.34 0.29 0.16 -0.55 8.29 8.52 2jktA1 TYR 439 HA 0.24 0.09 0.38 -0.75 4.56 4.52 2jktA1 TYR 439 HB2 0.07 0.03 0.07 -0.04 3.06 3.19 2jktA1 TYR 439 HB3 0.11 0.03 0.01 -0.04 2.98 3.08 2jktA1 TYR 439 HD2 0.06 0.07 -0.17 -0.04 7.15 7.06 2jktA1 TYR 439 HE2 -0.07 0.14 -0.09 -0.04 6.85 6.78 2jktA1 THR 440 H 0.12 0.09 -0.27 -0.55 8.28 7.66 2jktA1 THR 440 HA 0.13 0.17 0.65 -0.75 4.39 4.58 2jktA1 THR 440 HB -1.37 0.05 0.05 -0.04 4.32 3.02 2jktA1 THR 440 HG23 -0.15 0.00 0.04 -0.04 1.22 1.06 2jktA1 TRP 441 H 0.28 0.24 -0.32 -0.55 7.97 7.62 2jktA1 TRP 441 HA 0.02 0.13 0.57 -0.75 4.62 4.58 2jktA1 TRP 441 HB2 -0.01 -0.01 0.07 -0.04 3.23 3.24 2jktA1 TRP 441 HB3 -0.00 0.22 0.18 -0.04 3.23 3.59 2jktA1 TRP 441 HD1 0.01 0.02 0.00 -0.04 7.22 7.22 2jktA1 TRP 441 HE1 0.02 0.08 -0.04 -0.04 10.20 10.22 2jktA1 TRP 441 HE3 -0.02 0.02 -0.05 -0.04 7.59 7.50 2jktA1 TRP 441 HZ2 0.03 0.07 -0.20 -0.04 7.44 7.31 2jktA1 TRP 441 HZ3 0.02 0.11 -0.04 -0.04 7.13 7.18 2jktA1 TRP 441 HH2 0.07 0.12 -0.20 -0.04 7.19 7.14 2jktA1 TYR 442 H 0.24 0.28 -0.09 -0.55 8.29 8.17 2jktA1 TYR 442 HA -0.69 0.06 0.45 -0.75 4.56 3.63 2jktA1 TYR 442 HB2 -0.38 0.06 -0.02 -0.04 3.06 2.68 2jktA1 TYR 442 HB3 -0.27 0.07 0.09 -0.04 2.98 2.83 2jktA1 TYR 442 HD2 -0.13 -0.02 -0.21 -0.04 7.15 6.74 2jktA1 TYR 442 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 2jktA1 VAL 443 H 0.16 0.44 -0.23 -0.55 8.24 8.06 2jktA1 VAL 443 HA -0.18 -0.01 0.13 -0.75 4.13 3.32 2jktA1 VAL 443 HB 0.28 0.01 0.04 -0.04 2.12 2.42 2jktA1 VAL 443 HG13 0.10 -0.00 -0.21 -0.04 0.97 0.81 2jktA1 VAL 443 HG23 0.25 0.04 0.02 -0.04 0.95 1.23 2jktA1 ASP 444 H 0.04 0.27 -0.68 -0.55 8.40 7.48 2jktA1 ASP 444 HA 0.05 -0.00 0.24 -0.75 4.63 4.16 2jktA1 ASP 444 HB2 0.15 0.25 0.27 -0.04 2.71 3.34 2jktA1 ASP 444 HB3 0.02 -0.01 0.04 -0.04 2.70 2.71 2jktA1 THR 445 H -0.46 0.82 -0.00 -0.55 8.28 8.08 2jktA1 THR 445 HA -0.25 -0.03 0.30 -0.75 4.39 3.65 2jktA1 THR 445 HB -0.73 -0.01 0.21 -0.04 4.32 3.75 2jktA1 THR 445 HG23 -0.31 -0.02 -0.16 -0.04 1.22 0.69 2jktA1 ILE 446 H -0.53 0.49 -0.10 -0.55 8.25 7.56 2jktA1 ILE 446 HA -0.21 -0.04 0.26 -0.75 4.18 3.44 2jktA1 ILE 446 HB -0.43 0.10 0.02 -0.04 1.89 1.55 2jktA1 ILE 446 HG12 -0.91 0.04 -0.01 -0.04 1.49 0.57 2jktA1 ILE 446 HG13 -0.45 0.01 -0.03 -0.04 1.21 0.69 2jktA1 ILE 446 HG23 -0.07 -0.02 -0.23 -0.04 0.93 0.57 2jktA1 ILE 446 HD13 -0.13 -0.02 0.00 -0.04 0.88 0.70 2jktA1 LEU 447 H -0.14 0.58 -0.19 -0.55 8.37 8.06 2jktA1 LEU 447 HA -0.05 -0.10 0.31 -0.75 4.35 3.76 2jktA1 LEU 447 HB2 -0.04 -0.06 0.14 -0.04 1.64 1.64 2jktA1 LEU 447 HB3 -0.03 -0.06 0.03 -0.04 1.64 1.54 2jktA1 LEU 447 HG -0.03 0.10 -0.01 -0.04 1.64 1.66 2jktA1 LEU 447 HD13 -0.04 0.07 -0.09 -0.04 0.93 0.83 2jktA1 LEU 447 HD23 -0.02 -0.03 -0.11 -0.04 0.89 0.69 2jktA1 ASN 448 H -0.09 0.73 -0.62 -0.55 8.53 8.00 2jktA1 ASN 448 HA -0.03 0.05 0.80 -0.75 4.76 4.82 2jktA1 ASN 448 HB2 -0.07 0.38 0.23 -0.04 2.88 3.37 2jktA1 ASN 448 HB3 -0.04 -0.04 -0.04 -0.04 2.79 2.63 2jktA1 ASN 448 HD21 -0.00 -0.09 -0.07 -0.04 7.03 6.83 2jktA1 ASN 448 HD22 -0.03 0.06 -0.18 -0.04 7.74 7.54 2jktA1 LEU 449 H -0.07 0.38 0.12 -0.55 8.37 8.26 2jktA1 LEU 449 HA -0.03 0.10 0.23 -0.75 4.35 3.89 2jktA1 LEU 449 HB2 -0.04 0.08 0.12 -0.04 1.64 1.76 2jktA1 LEU 449 HB3 -0.02 -0.06 -0.05 -0.04 1.64 1.47 2jktA1 LEU 449 HG -0.03 0.02 -0.01 -0.04 1.64 1.57 2jktA1 LEU 449 HD13 -0.09 -0.03 -0.04 -0.04 0.93 0.73 2jktA1 LEU 449 HD23 -0.02 -0.06 0.02 -0.04 0.89 0.78 2jktA1 ILE 450 H -0.03 0.42 -0.21 -0.55 8.25 7.88 2jktA1 ILE 450 HA 0.01 -0.05 0.21 -0.75 4.18 3.60 2jktA1 ILE 450 HB -0.03 0.05 -0.06 -0.04 1.89 1.81 2jktA1 ILE 450 HG12 0.00 -0.04 -0.11 -0.04 1.49 1.30 2jktA1 ILE 450 HG13 -0.01 0.10 -0.12 -0.04 1.21 1.14 2jktA1 ILE 450 HG23 -0.05 -0.01 -0.34 -0.04 0.93 0.49 2jktA1 ILE 450 HD13 0.00 0.01 -0.14 -0.04 0.88 0.71 2jktA1 ARG 451 H -0.03 0.16 -0.71 -0.55 8.46 7.33 2jktA1 ARG 451 HA -0.02 -0.08 0.29 -0.75 4.34 3.78 2jktA1 ARG 451 HB2 -0.03 0.40 0.28 -0.04 1.90 2.52 2jktA1 ARG 451 HB3 -0.02 -0.02 0.24 -0.04 1.80 1.96 2jktA1 ARG 451 HG2 -0.02 -0.06 -0.02 -0.04 1.67 1.52 2jktA1 ARG 451 HG3 -0.02 -0.04 0.08 -0.04 1.67 1.64 2jktA1 ARG 451 HD2 -0.02 -0.05 0.04 -0.04 3.22 3.15 2jktA1 ARG 451 HD3 -0.02 0.03 0.07 -0.04 3.22 3.26 2jktA1 ILE 452 H -0.03 0.53 -0.01 -0.55 8.25 8.20 2jktA1 ILE 452 HA -0.04 0.03 1.10 -0.75 4.18 4.52 2jktA1 ILE 452 HB -0.02 0.03 0.16 -0.04 1.89 2.02 2jktA1 ILE 452 HG12 -0.02 0.05 -0.07 -0.04 1.49 1.40 2jktA1 ILE 452 HG13 -0.02 -0.03 -0.14 -0.04 1.21 0.98 2jktA1 ILE 452 HG23 -0.03 -0.00 -0.01 -0.04 0.93 0.84 2jktA1 ILE 452 HD13 -0.01 -0.00 0.02 -0.04 0.88 0.84 2jktA1 ALA 453 H -0.06 -0.21 0.15 -0.55 8.40 7.73 2jktA1 ALA 453 HA -0.07 -0.03 0.27 -0.75 4.34 3.76 2jktA1 ALA 453 HB3 -0.08 0.05 0.22 -0.04 1.41 1.57 2jktA1 GLY 454 H -0.10 -0.05 0.14 -0.55 8.43 7.88 2jktA1 GLY 454 HA2 0.01 0.09 0.23 -0.51 4.01 3.82 2jktA1 GLY 454 HA3 -0.04 0.14 0.42 -0.51 4.01 4.03 2jktA1 ASP 455 H -0.41 0.09 -0.13 -0.55 8.40 7.40 2jktA1 ASP 455 HA -0.42 0.01 0.34 -0.75 4.63 3.81 2jktA1 ASP 455 HB2 -0.40 0.00 0.03 -0.04 2.71 2.31 2jktA1 ASP 455 HB3 -0.79 0.02 0.03 -0.04 2.70 1.92 2jktA1 TYR 456 H 0.04 0.32 -0.78 -0.55 8.29 7.32 2jktA1 TYR 456 HA -0.04 0.14 0.63 -0.75 4.56 4.54 2jktA1 TYR 456 HB2 -0.10 0.21 -0.07 -0.04 3.06 3.06 2jktA1 TYR 456 HB3 -0.06 -0.13 -0.04 -0.04 2.98 2.71 2jktA1 TYR 456 HD2 -0.13 0.03 -0.07 -0.04 7.15 6.94 2jktA1 TYR 456 HE2 -0.20 0.01 -0.02 -0.04 6.85 6.59 2jktA1 VAL 457 H 0.06 0.41 -0.04 -0.55 8.24 8.12 2jktA1 VAL 457 HA 0.06 0.01 0.75 -0.75 4.13 4.20 2jktA1 VAL 457 HB 0.05 0.01 -0.07 -0.04 2.12 2.07 2jktA1 VAL 457 HG13 0.07 0.05 0.08 -0.04 0.97 1.12 2jktA1 VAL 457 HG23 0.13 0.02 -0.14 -0.04 0.95 0.92 2jktA1 SER 458 H 0.04 0.11 0.13 -0.55 8.46 8.19 2jktA1 SER 458 HA 0.03 0.19 0.41 -0.75 4.49 4.36 2jktA1 SER 458 HB2 -0.07 -0.21 0.11 -0.04 3.95 3.74 2jktA1 SER 458 HB3 -0.02 0.10 0.12 -0.04 3.93 4.10 2jktA1 GLU 459 H -0.14 0.17 0.15 -0.55 8.60 8.24 2jktA1 GLU 459 HA -0.75 0.15 0.42 -0.75 4.29 3.35 2jktA1 GLU 459 HB2 -0.41 -0.03 0.14 -0.04 2.09 1.75 2jktA1 GLU 459 HB3 -1.27 0.05 0.02 -0.04 1.99 0.76 2jktA1 GLU 459 HG2 -0.06 -0.02 0.08 -0.04 2.34 2.30 2jktA1 GLU 459 HG3 -0.09 0.04 0.05 -0.04 2.34 2.29 2jktA1 GLU 460 H -0.29 0.10 -0.05 -0.55 8.60 7.82 2jktA1 GLU 460 HA -0.25 0.09 0.24 -0.75 4.29 3.61 2jktA1 GLU 460 HB2 -0.10 -0.05 0.05 -0.04 2.09 1.95 2jktA1 GLU 460 HB3 -0.07 0.09 -0.05 -0.04 1.99 1.92 2jktA1 GLU 460 HG2 -0.04 0.08 0.01 -0.04 2.34 2.35 2jktA1 GLU 460 HG3 -0.06 0.03 0.03 -0.04 2.34 2.31 2jktA1 VAL 461 H -0.13 0.08 -0.58 -0.55 8.24 7.05 2jktA1 VAL 461 HA -0.00 0.08 0.17 -0.75 4.13 3.63 2jktA1 VAL 461 HB 0.08 0.07 -0.14 -0.04 2.12 2.09 2jktA1 VAL 461 HG13 0.03 0.01 -0.01 -0.04 0.97 0.96 2jktA1 VAL 461 HG23 0.01 0.08 -0.02 -0.04 0.95 0.97 2jktA1 TRP 462 H -0.12 0.38 -0.17 -0.55 7.97 7.52 2jktA1 TRP 462 HA -0.01 0.09 0.68 -0.75 4.62 4.63 2jktA1 TRP 462 HB2 -0.01 -0.01 0.09 -0.04 3.23 3.26 2jktA1 TRP 462 HB3 -0.05 -0.00 -0.01 -0.04 3.23 3.12 2jktA1 TRP 462 HD1 -0.13 0.25 -0.10 -0.04 7.22 7.20 2jktA1 TRP 462 HE1 -0.16 -0.06 -0.08 -0.04 10.20 9.86 2jktA1 TRP 462 HE3 0.07 -0.04 -0.22 -0.04 7.59 7.36 2jktA1 TRP 462 HZ2 0.03 -0.04 -0.06 -0.04 7.44 7.33 2jktA1 TRP 462 HZ3 0.04 0.06 -0.15 -0.04 7.13 7.04 2jktA1 TRP 462 HH2 0.11 0.03 -0.08 -0.04 7.19 7.21 2jktA1 TYR 463 H -0.76 0.62 -0.07 -0.55 8.29 7.54 2jktA1 TYR 463 HA -0.50 0.07 0.56 -0.75 4.56 3.93 2jktA1 TYR 463 HB2 -0.37 0.10 0.08 -0.04 3.06 2.84 2jktA1 TYR 463 HB3 -0.39 -0.01 -0.04 -0.04 2.98 2.50 2jktA1 TYR 463 HD2 -0.88 0.00 -0.08 -0.04 7.15 6.15 2jktA1 TYR 463 HE2 -0.65 -0.00 -0.06 -0.04 6.85 6.10 2jktA1 ARG 464 H -0.03 0.42 -0.32 -0.55 8.46 7.99 2jktA1 ARG 464 HA -0.06 0.01 0.08 -0.75 4.34 3.61 2jktA1 ARG 464 HB2 -0.01 0.05 0.08 -0.04 1.90 1.97 2jktA1 ARG 464 HB3 0.06 0.10 0.07 -0.04 1.80 2.00 2jktA1 ARG 464 HG2 0.03 0.01 -0.03 -0.04 1.67 1.64 2jktA1 ARG 464 HG3 0.04 -0.05 0.01 -0.04 1.67 1.63 2jktA1 ARG 464 HD2 -0.05 -0.04 0.00 -0.04 3.22 3.09 2jktA1 ARG 464 HD3 -0.02 0.00 -0.02 -0.04 3.22 3.14 2jktA1 VAL 465 H 0.16 0.24 -0.24 -0.55 8.24 7.86 2jktA1 VAL 465 HA 0.43 0.08 0.67 -0.75 4.13 4.55 2jktA1 VAL 465 HB 0.16 -0.02 -0.02 -0.04 2.12 2.20 2jktA1 VAL 465 HG13 -0.07 0.03 -0.01 -0.04 0.97 0.88 2jktA1 VAL 465 HG23 0.20 0.04 0.02 -0.04 0.95 1.17 2jktA1 ILE 466 H 0.22 0.33 -0.11 -0.55 8.25 8.15 2jktA1 ILE 466 HA 0.31 0.03 0.42 -0.75 4.18 4.19 2jktA1 ILE 466 HB 0.13 0.19 0.24 -0.04 1.89 2.41 2jktA1 ILE 466 HG12 0.42 0.00 0.07 -0.04 1.49 1.94 2jktA1 ILE 466 HG13 0.37 -0.00 0.13 -0.04 1.21 1.67 2jktA1 ILE 466 HG23 0.19 -0.00 -0.20 -0.04 0.93 0.88 2jktA1 ILE 466 HD13 0.30 -0.01 -0.01 -0.04 0.88 1.12 2jktA1 GLN 467 H -0.06 0.81 -0.03 -0.55 8.47 8.64 2jktA1 GLN 467 HA -0.23 0.03 0.41 -0.75 4.36 3.82 2jktA1 GLN 467 HB2 -0.33 0.06 -0.07 -0.04 2.15 1.77 2jktA1 GLN 467 HB3 -0.10 0.11 0.07 -0.04 2.02 2.06 2jktA1 GLN 467 HG2 -0.13 0.01 -0.10 -0.04 2.40 2.13 2jktA1 GLN 467 HG3 -0.83 -0.02 -0.01 -0.04 2.39 1.49 2jktA1 GLN 467 HE21 -0.39 -0.05 -0.08 -0.04 6.97 6.41 2jktA1 GLN 467 HE22 -1.18 0.03 -0.08 -0.04 7.69 6.42 2jktA1 ILE 468 H 0.09 0.58 -0.22 -0.55 8.25 8.15 2jktA1 ILE 468 HA 0.09 -0.04 0.33 -0.75 4.18 3.80 2jktA1 ILE 468 HB 0.23 0.05 0.22 -0.04 1.89 2.35 2jktA1 ILE 468 HG12 -0.00 -0.07 0.07 -0.04 1.49 1.44 2jktA1 ILE 468 HG13 0.02 0.40 0.20 -0.04 1.21 1.79 2jktA1 ILE 468 HG23 0.13 -0.04 -0.06 -0.04 0.93 0.92 2jktA1 ILE 468 HD13 -0.44 -0.04 0.01 -0.04 0.88 0.37 2jktA1 VAL 469 H 0.23 0.72 -0.17 -0.55 8.24 8.46 2jktA1 VAL 469 HA 0.16 -0.06 0.45 -0.75 4.13 3.92 2jktA1 VAL 469 HB 0.29 0.14 0.12 -0.04 2.12 2.63 2jktA1 VAL 469 HG13 0.30 -0.02 -0.14 -0.04 0.97 1.07 2jktA1 VAL 469 HG23 0.21 -0.05 -0.05 -0.04 0.95 1.02 2jktA1 ILE 470 H 0.27 0.44 -0.23 -0.55 8.25 8.18 2jktA1 ILE 470 HA 0.47 0.06 0.51 -0.75 4.18 4.46 2jktA1 ILE 470 HB 0.36 0.09 0.20 -0.04 1.89 2.49 2jktA1 ILE 470 HG12 0.39 -0.00 0.01 -0.04 1.49 1.85 2jktA1 ILE 470 HG13 0.44 0.11 0.04 -0.04 1.21 1.77 2jktA1 ILE 470 HG23 0.25 -0.00 -0.08 -0.04 0.93 1.06 2jktA1 ILE 470 HD13 0.54 -0.02 -0.06 -0.04 0.88 1.29 2jktA1 ASN 471 H 0.16 0.24 -0.10 -0.55 8.53 8.27 2jktA1 ASN 471 HA 0.09 0.05 0.59 -0.75 4.76 4.74 2jktA1 ASN 471 HB2 0.06 -0.00 0.20 -0.04 2.88 3.09 2jktA1 ASN 471 HB3 0.03 -0.06 0.02 -0.04 2.79 2.75 2jktA1 ASN 471 HD21 0.12 0.13 0.02 -0.04 7.03 7.25 2jktA1 ASN 471 HD22 0.05 -0.05 0.02 -0.04 7.74 7.72 2jktA1 ARG 472 H 0.04 0.41 0.11 -0.55 8.46 8.46 2jktA1 ARG 472 HA -0.05 -0.03 0.53 -0.75 4.34 4.04 2jktA1 ARG 472 HB2 0.05 0.05 0.05 -0.04 1.90 2.01 2jktA1 ARG 472 HB3 -0.07 -0.17 0.03 -0.04 1.80 1.55 2jktA1 ARG 472 HG2 -0.05 0.07 0.16 -0.04 1.67 1.81 2jktA1 ARG 472 HG3 -0.06 -0.03 0.04 -0.04 1.67 1.58 2jktA1 ARG 472 HD2 -0.22 -0.01 0.03 -0.04 3.22 2.98 2jktA1 ARG 472 HD3 -0.46 0.05 0.02 -0.04 3.22 2.80 2jktA1 ASP 473 H -0.03 0.06 0.24 -0.55 8.40 8.13 2jktA1 ASP 473 HA -0.09 0.33 0.83 -0.75 4.63 4.95 2jktA1 ASP 473 HB2 -0.02 0.16 0.12 -0.04 2.71 2.93 2jktA1 ASP 473 HB3 -0.02 -0.07 0.11 -0.04 2.70 2.67 2jktA1 ASP 474 H -0.02 0.10 0.10 -0.55 8.40 8.03 2jktA1 ASP 474 HA 0.00 0.10 0.29 -0.75 4.63 4.26 2jktA1 ASP 474 HB2 0.01 0.02 0.20 -0.04 2.71 2.90 2jktA1 ASP 474 HB3 -0.01 0.04 0.16 -0.04 2.70 2.86 2jktA1 VAL 475 H -0.00 0.17 -1.23 -0.55 8.24 6.64 2jktA1 VAL 475 HA 0.12 0.12 0.95 -0.75 4.13 4.55 2jktA1 VAL 475 HB 0.22 -0.05 0.03 -0.04 2.12 2.28 2jktA1 VAL 475 HG13 0.16 -0.00 -0.47 -0.04 0.97 0.62 2jktA1 VAL 475 HG23 0.12 0.04 -0.25 -0.04 0.95 0.83 2jktA1 GLN 476 H -0.11 0.58 0.18 -0.55 8.47 8.57 2jktA1 GLN 476 HA -0.29 0.11 0.45 -0.75 4.36 3.88 2jktA1 GLN 476 HB2 -0.36 -0.02 0.16 -0.04 2.15 1.89 2jktA1 GLN 476 HB3 -1.14 -0.03 0.13 -0.04 2.02 0.94 2jktA1 GLN 476 HG2 -1.08 0.13 0.13 -0.04 2.40 1.53 2jktA1 GLN 476 HG3 -0.32 -0.00 0.29 -0.04 2.39 2.32 2jktA1 GLN 476 HE21 0.05 -0.02 0.02 -0.04 6.97 6.98 2jktA1 GLN 476 HE22 -0.07 0.34 -0.03 -0.04 7.69 7.90 2jktA1 GLY 477 H -0.01 0.10 -0.27 -0.55 8.43 7.69 2jktA1 GLY 477 HA2 0.03 0.16 0.65 -0.51 4.01 4.34 2jktA1 GLY 477 HA3 0.04 0.06 0.29 -0.51 4.01 3.89 2jktA1 TYR 478 H 0.18 0.10 -0.06 -0.55 8.29 7.97 2jktA1 TYR 478 HA 0.05 0.04 0.37 -0.75 4.56 4.26 2jktA1 TYR 478 HB2 0.05 0.02 0.14 -0.04 3.06 3.22 2jktA1 TYR 478 HB3 0.05 0.04 0.15 -0.04 2.98 3.18 2jktA1 TYR 478 HD2 0.06 0.02 -0.03 -0.04 7.15 7.16 2jktA1 TYR 478 HE2 0.06 0.07 -0.02 -0.04 6.85 6.92 2jktA1 ALA 479 H 0.14 0.76 -0.23 -0.55 8.40 8.52 2jktA1 ALA 479 HA -0.04 -0.03 0.40 -0.75 4.34 3.92 2jktA1 ALA 479 HB3 0.12 0.01 0.03 -0.04 1.41 1.54 2jktA1 ALA 480 H 0.07 0.35 -0.30 -0.55 8.40 7.97 2jktA1 ALA 480 HA 0.14 0.05 0.20 -0.75 4.34 3.98 2jktA1 ALA 480 HB3 0.12 0.03 0.11 -0.04 1.41 1.63 2jktA1 LYS 481 H 0.01 0.46 -0.28 -0.55 8.42 8.05 2jktA1 LYS 481 HA 0.05 0.09 0.49 -0.75 4.32 4.20 2jktA1 LYS 481 HB2 0.02 0.02 0.02 -0.04 1.87 1.89 2jktA1 LYS 481 HB3 -0.06 0.02 0.11 -0.04 1.79 1.82 2jktA1 LYS 481 HG2 0.04 -0.01 -0.15 -0.04 1.46 1.30 2jktA1 LYS 481 HG3 0.04 0.01 -0.02 -0.04 1.46 1.45 2jktA1 LYS 481 HD2 0.05 -0.03 -0.04 -0.04 1.69 1.64 2jktA1 LYS 481 HD3 0.05 -0.02 -0.05 -0.04 1.68 1.63 2jktA1 LYS 481 HE2 0.06 -0.03 -0.03 -0.04 2.99 2.95 2jktA1 LYS 481 HE3 0.05 0.01 -0.05 -0.04 2.99 2.97 2jktA1 THR 482 H -0.23 0.77 0.06 -0.55 8.28 8.33 2jktA1 THR 482 HA -0.11 -0.03 0.28 -0.75 4.39 3.78 2jktA1 THR 482 HB -0.33 0.06 0.12 -0.04 4.32 4.12 2jktA1 THR 482 HG23 -0.11 -0.01 -0.13 -0.04 1.22 0.93 2jktA1 VAL 483 H -0.01 0.69 -0.11 -0.55 8.24 8.26 2jktA1 VAL 483 HA 0.01 -0.04 0.45 -0.75 4.13 3.79 2jktA1 VAL 483 HB 0.08 0.27 0.03 -0.04 2.12 2.46 2jktA1 VAL 483 HG13 0.12 0.03 -0.25 -0.04 0.97 0.83 2jktA1 VAL 483 HG23 0.06 -0.02 -0.09 -0.04 0.95 0.85 2jktA1 PHE 484 H 0.18 0.41 -0.49 -0.55 8.34 7.89 2jktA1 PHE 484 HA 0.02 0.06 0.40 -0.75 4.62 4.35 2jktA1 PHE 484 HB2 0.03 0.07 0.09 -0.04 3.15 3.30 2jktA1 PHE 484 HB3 0.00 0.15 0.14 -0.04 3.06 3.31 2jktA1 PHE 484 HD2 0.02 -0.01 -0.13 -0.04 7.28 7.12 2jktA1 PHE 484 HE2 0.02 -0.03 -0.16 -0.04 7.38 7.17 2jktA1 PHE 484 HZ 0.00 0.06 -0.02 -0.04 7.32 7.33 2jktA1 GLU 485 H 0.04 0.33 -0.26 -0.55 8.60 8.16 2jktA1 GLU 485 HA -0.20 0.15 0.65 -0.75 4.29 4.14 2jktA1 GLU 485 HB2 -0.00 0.05 0.09 -0.04 2.09 2.18 2jktA1 GLU 485 HB3 -0.02 -0.06 0.00 -0.04 1.99 1.87 2jktA1 GLU 485 HG2 0.08 -0.00 -0.07 -0.04 2.34 2.31 2jktA1 GLU 485 HG3 0.18 0.12 -0.11 -0.04 2.34 2.49 2jktA1 ALA 486 H -0.04 0.49 0.02 -0.55 8.40 8.32 2jktA1 ALA 486 HA -0.05 0.03 0.55 -0.75 4.34 4.12 2jktA1 ALA 486 HB3 -0.04 0.00 0.08 -0.04 1.41 1.41 2jktA1 LEU 487 H -0.08 0.43 -0.30 -0.55 8.37 7.88 2jktA1 LEU 487 HA -0.07 -0.00 0.33 -0.75 4.35 3.86 2jktA1 LEU 487 HB2 -0.12 0.12 0.00 -0.04 1.64 1.60 2jktA1 LEU 487 HB3 -0.09 -0.00 -0.03 -0.04 1.64 1.47 2jktA1 LEU 487 HG -0.01 0.07 -0.02 -0.04 1.64 1.65 2jktA1 LEU 487 HD13 0.06 -0.04 -0.17 -0.04 0.93 0.74 2jktA1 LEU 487 HD23 -0.04 -0.03 -0.15 -0.04 0.89 0.64 2jktA1 GLN 488 H -0.14 0.14 -1.21 -0.55 8.47 6.71 2jktA1 GLN 488 HA -0.16 0.12 0.55 -0.75 4.36 4.12 2jktA1 GLN 488 HB2 -0.13 0.28 0.12 -0.04 2.15 2.37 2jktA1 GLN 488 HB3 -0.12 -0.13 0.00 -0.04 2.02 1.73 2jktA1 GLN 488 HG2 -0.45 0.24 0.02 -0.04 2.40 2.17 2jktA1 GLN 488 HG3 -0.25 -0.13 0.05 -0.04 2.39 2.02 2jktA1 GLN 488 HE21 -0.28 -0.06 -0.03 -0.04 6.97 6.55 2jktA1 GLN 488 HE22 -1.17 0.11 -0.04 -0.04 7.69 6.55 2jktA1 ALA 489 H -0.07 0.25 -0.06 -0.55 8.40 7.97 2jktA1 ALA 489 HA -0.04 0.03 0.46 -0.75 4.34 4.03 2jktA1 ALA 489 HB3 -0.03 -0.03 0.10 -0.04 1.41 1.40 2jktA1 PRO 490 HA -0.03 0.24 0.36 -0.51 4.44 4.49 2jktA1 PRO 490 HB2 -0.02 -0.02 -0.04 -0.04 2.28 2.16 2jktA1 PRO 490 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 2jktA1 PRO 490 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.04 2jktA1 PRO 490 HG3 -0.02 0.10 0.09 -0.04 2.03 2.15 2jktA1 PRO 490 HD2 -0.02 -0.09 0.21 -0.04 3.68 3.74 2jktA1 PRO 490 HD3 -0.03 0.11 0.26 -0.04 3.65 3.96 2jktA1 ALA 491 H -0.02 -0.01 -0.02 -0.55 8.40 7.80 2jktA1 ALA 491 HA -0.01 0.16 0.68 -0.75 4.34 4.41 2jktA1 ALA 491 HB3 -0.01 -0.05 0.08 -0.04 1.41 1.39 2jktA1 CYS 492 H -0.02 -0.03 -0.02 -0.55 8.50 7.88 2jktA1 CYS 492 HA -0.01 -0.06 0.40 -0.75 4.58 4.16 2jktA1 CYS 492 HB2 -0.04 -0.08 -0.04 -0.04 2.97 2.77 2jktA1 CYS 492 HB3 -0.04 0.03 -0.12 -0.04 2.97 2.80 2jktA1 HIS 493 H 0.07 0.18 0.16 -0.55 8.41 8.28 2jktA1 HIS 493 HA -0.07 0.09 0.23 -0.75 4.63 4.12 2jktA1 HIS 493 HB2 -0.06 0.08 0.24 -0.04 3.26 3.47 2jktA1 HIS 493 HB3 -0.09 0.01 0.11 -0.04 3.20 3.19 2jktA1 HIS 493 HD2 -0.07 0.13 0.10 -0.04 6.97 7.08 2jktA1 HIS 493 HE1 -0.11 0.16 -0.11 -0.04 7.75 7.65 2jktA1 GLU 494 H -0.83 0.11 0.20 -0.55 8.60 7.53 2jktA1 GLU 494 HA -0.24 0.25 0.50 -0.75 4.29 4.04 2jktA1 GLU 494 HB2 -0.26 0.11 0.20 -0.04 2.09 2.09 2jktA1 GLU 494 HB3 -0.50 -0.05 0.13 -0.04 1.99 1.54 2jktA1 GLU 494 HG2 -0.26 -0.04 -0.08 -0.04 2.34 1.92 2jktA1 GLU 494 HG3 -0.23 0.04 0.13 -0.04 2.34 2.23 2jktA1 ASN 495 H -0.63 0.07 -0.28 -0.55 8.53 7.15 2jktA1 ASN 495 HA -0.61 0.06 0.40 -0.75 4.76 3.86 2jktA1 ASN 495 HB2 -0.09 0.02 0.03 -0.04 2.88 2.80 2jktA1 ASN 495 HB3 -0.32 0.01 0.01 -0.04 2.79 2.44 2jktA1 ASN 495 HD21 0.07 0.04 -0.01 -0.04 7.03 7.09 2jktA1 ASN 495 HD22 0.06 0.08 0.04 -0.04 7.74 7.88 2jktA1 LEU 496 H -0.18 0.39 -0.47 -0.55 8.37 7.57 2jktA1 LEU 496 HA -0.13 0.04 0.59 -0.75 4.35 4.09 2jktA1 LEU 496 HB2 -0.07 -0.05 -0.06 -0.04 1.64 1.42 2jktA1 LEU 496 HB3 -0.09 0.17 -0.06 -0.04 1.64 1.63 2jktA1 LEU 496 HG -0.05 -0.07 -0.10 -0.04 1.64 1.38 2jktA1 LEU 496 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 2jktA1 LEU 496 HD23 -0.05 0.00 -0.34 -0.04 0.89 0.47 2jktA1 VAL 497 H -0.16 0.34 -0.09 -0.55 8.24 7.79 2jktA1 VAL 497 HA -0.07 0.05 0.29 -0.75 4.13 3.65 2jktA1 VAL 497 HB -0.15 0.03 0.11 -0.04 2.12 2.06 2jktA1 VAL 497 HG13 -0.06 0.01 -0.05 -0.04 0.97 0.83 2jktA1 VAL 497 HG23 -0.08 0.06 0.03 -0.04 0.95 0.92 2jktA1 LYS 498 H -0.34 0.23 -0.63 -0.55 8.42 7.13 2jktA1 LYS 498 HA -0.19 0.10 0.58 -0.75 4.32 4.06 2jktA1 LYS 498 HB2 -0.94 0.04 0.09 -0.04 1.87 1.03 2jktA1 LYS 498 HB3 -1.31 -0.01 -0.06 -0.04 1.79 0.37 2jktA1 LYS 498 HG2 -0.21 0.01 -0.04 -0.04 1.46 1.17 2jktA1 LYS 498 HG3 -0.30 0.02 -0.07 -0.04 1.46 1.07 2jktA1 LYS 498 HD2 -0.48 -0.01 -0.13 -0.04 1.69 1.03 2jktA1 LYS 498 HD3 -0.73 -0.00 -0.07 -0.04 1.68 0.84 2jktA1 LYS 498 HE2 0.09 0.04 -0.19 -0.04 2.99 2.89 2jktA1 LYS 498 HE3 -0.09 -0.07 -0.17 -0.04 2.99 2.63 2jktA1 VAL 499 H -0.39 0.42 0.04 -0.55 8.24 7.76 2jktA1 VAL 499 HA 0.16 0.01 0.34 -0.75 4.13 3.89 2jktA1 VAL 499 HB -0.02 0.06 0.10 -0.04 2.12 2.23 2jktA1 VAL 499 HG13 0.17 -0.02 -0.04 -0.04 0.97 1.04 2jktA1 VAL 499 HG23 -0.01 0.07 0.12 -0.04 0.95 1.09 2jktA1 GLY 500 H -0.03 0.73 -0.33 -0.55 8.43 8.26 2jktA1 GLY 500 HA2 0.09 -0.01 0.30 -0.51 4.01 3.88 2jktA1 GLY 500 HA3 0.04 0.12 0.15 -0.51 4.01 3.80 2jktA1 GLY 501 H 0.04 0.47 -0.12 -0.55 8.43 8.27 2jktA1 GLY 501 HA2 0.10 0.03 0.36 -0.51 4.01 3.99 2jktA1 GLY 501 HA3 0.08 0.11 0.27 -0.51 4.01 3.96 2jktA1 TYR 502 H 0.23 0.42 -0.29 -0.55 8.29 8.09 2jktA1 TYR 502 HA 0.06 0.09 0.48 -0.75 4.56 4.44 2jktA1 TYR 502 HB2 0.15 0.02 0.05 -0.04 3.06 3.24 2jktA1 TYR 502 HB3 0.15 0.05 0.06 -0.04 2.98 3.20 2jktA1 TYR 502 HD2 0.12 -0.00 -0.07 -0.04 7.15 7.16 2jktA1 TYR 502 HE2 0.11 0.03 -0.08 -0.04 6.85 6.87 2jktA1 ILE 503 H 0.23 0.47 -0.11 -0.55 8.25 8.28 2jktA1 ILE 503 HA 0.11 -0.01 0.37 -0.75 4.18 3.89 2jktA1 ILE 503 HB 0.18 0.14 0.13 -0.04 1.89 2.31 2jktA1 ILE 503 HG12 0.34 -0.04 0.02 -0.04 1.49 1.77 2jktA1 ILE 503 HG13 0.27 0.21 0.08 -0.04 1.21 1.73 2jktA1 ILE 503 HG23 0.25 -0.02 -0.29 -0.04 0.93 0.83 2jktA1 ILE 503 HD13 0.23 -0.04 -0.09 -0.04 0.88 0.94 2jktA1 LEU 504 H 0.14 0.47 -0.40 -0.55 8.37 8.04 2jktA1 LEU 504 HA 0.19 0.03 0.50 -0.75 4.35 4.32 2jktA1 LEU 504 HB2 0.22 0.07 -0.02 -0.04 1.64 1.87 2jktA1 LEU 504 HB3 0.40 -0.04 -0.02 -0.04 1.64 1.93 2jktA1 LEU 504 HG 0.20 0.05 -0.13 -0.04 1.64 1.71 2jktA1 LEU 504 HD13 0.31 -0.02 -0.10 -0.04 0.93 1.07 2jktA1 LEU 504 HD23 0.17 0.02 -0.08 -0.04 0.89 0.96 2jktA1 GLY 505 H 0.01 0.24 -0.37 -0.55 8.43 7.76 2jktA1 GLY 505 HA2 0.29 0.06 0.63 -0.51 4.01 4.48 2jktA1 GLY 505 HA3 -0.02 -0.04 0.33 -0.51 4.01 3.77 2jktA1 GLU 506 H -0.41 0.34 -0.00 -0.55 8.60 7.98 2jktA1 GLU 506 HA -0.37 0.12 0.59 -0.75 4.29 3.88 2jktA1 GLU 506 HB2 -1.15 -0.06 0.15 -0.04 2.09 0.99 2jktA1 GLU 506 HB3 -1.64 -0.00 -0.01 -0.04 1.99 0.30 2jktA1 GLU 506 HG2 -0.93 -0.04 -0.01 -0.04 2.34 1.33 2jktA1 GLU 506 HG3 -0.59 -0.02 -0.01 -0.04 2.34 1.67 2jktA1 PHE 507 H -0.50 0.23 -0.01 -0.55 8.34 7.50 2jktA1 PHE 507 HA 0.02 0.08 0.70 -0.75 4.62 4.66 2jktA1 PHE 507 HB2 0.05 0.15 0.20 -0.04 3.15 3.51 2jktA1 PHE 507 HB3 0.04 -0.14 0.19 -0.04 3.06 3.11 2jktA1 PHE 507 HD2 0.04 0.03 -0.01 -0.04 7.28 7.30 2jktA1 PHE 507 HE2 0.07 0.01 -0.06 -0.04 7.38 7.36 2jktA1 PHE 507 HZ 0.08 0.06 -0.03 -0.04 7.32 7.40 2jktA1 GLY 508 H 0.22 0.10 0.12 -0.55 8.43 8.32 2jktA1 GLY 508 HA2 0.09 -0.02 0.29 -0.51 4.01 3.87 2jktA1 GLY 508 HA3 0.15 0.33 0.59 -0.51 4.01 4.56 2jktA1 ASN 509 H 0.12 0.38 -0.83 -0.55 8.53 7.66 2jktA1 ASN 509 HA 0.48 0.12 0.61 -0.75 4.76 5.21 2jktA1 ASN 509 HB2 -0.00 -0.00 0.09 -0.04 2.88 2.92 2jktA1 ASN 509 HB3 -0.09 0.22 0.02 -0.04 2.79 2.89 2jktA1 ASN 509 HD21 0.03 -0.03 -0.10 -0.04 7.03 6.89 2jktA1 ASN 509 HD22 -0.00 -0.00 -0.07 -0.04 7.74 7.62 2jktA1 LEU 510 H 0.11 -0.00 -0.36 -0.55 8.37 7.57 2jktA1 LEU 510 HA 0.04 0.23 0.73 -0.75 4.35 4.60 2jktA1 LEU 510 HB2 0.04 -0.02 0.19 -0.04 1.64 1.81 2jktA1 LEU 510 HB3 0.06 0.08 0.02 -0.04 1.64 1.76 2jktA1 LEU 510 HG 0.15 0.09 0.04 -0.04 1.64 1.88 2jktA1 LEU 510 HD13 0.12 0.06 0.02 -0.04 0.93 1.09 2jktA1 LEU 510 HD23 0.00 0.01 -0.10 -0.04 0.89 0.76 2jktA1 ILE 511 H 0.00 0.16 -0.55 -0.55 8.25 7.31 2jktA1 ILE 511 HA -0.03 0.02 0.44 -0.75 4.18 3.85 2jktA1 ILE 511 HB -0.01 -0.09 -0.24 -0.04 1.89 1.50 2jktA1 ILE 511 HG12 -0.04 -0.08 0.13 -0.04 1.49 1.46 2jktA1 ILE 511 HG13 -0.00 -0.00 0.01 -0.04 1.21 1.18 2jktA1 ILE 511 HG23 -0.18 0.08 -0.13 -0.04 0.93 0.66 2jktA1 ILE 511 HD13 -0.06 0.01 -0.05 -0.04 0.88 0.73 2jktA1 ALA 512 H -0.04 -0.03 -0.19 -0.55 8.40 7.59 2jktA1 ALA 512 HA -0.23 0.48 0.56 -0.75 4.34 4.39 2jktA1 ALA 512 HB3 -0.32 0.03 0.15 -0.04 1.41 1.23 2jktA1 GLY 513 H -0.06 -0.09 -0.71 -0.55 8.43 7.03 2jktA1 GLY 513 HA2 -0.05 0.10 0.55 -0.51 4.01 4.10 2jktA1 GLY 513 HA3 -0.03 -0.06 0.19 -0.51 4.01 3.60 2jktA1 ASP 514 H -0.04 0.03 -0.06 -0.55 8.40 7.78 2jktA1 ASP 514 HA -0.03 0.06 0.47 -0.75 4.63 4.37 2jktA1 ASP 514 HB2 -0.03 -0.01 0.10 -0.04 2.71 2.73 2jktA1 ASP 514 HB3 -0.06 0.11 0.03 -0.04 2.70 2.74 2jktA1 PRO 515 HA -0.08 0.16 0.39 -0.51 4.44 4.40 2jktA1 PRO 515 HB2 -0.02 0.02 -0.06 -0.04 2.28 2.17 2jktA1 PRO 515 HB3 -0.04 0.03 0.09 -0.04 2.02 2.06 2jktA1 PRO 515 HG2 -0.02 0.01 0.06 -0.04 2.03 2.04 2jktA1 PRO 515 HG3 -0.03 0.12 0.08 -0.04 2.03 2.17 2jktA1 PRO 515 HD2 -0.02 0.02 0.17 -0.04 3.68 3.81 2jktA1 PRO 515 HD3 -0.03 0.12 0.25 -0.04 3.65 3.95 2jktA1 ARG 516 H -0.02 0.08 -0.24 -0.55 8.46 7.73 2jktA1 ARG 516 HA 0.03 0.04 0.41 -0.75 4.34 4.07 2jktA1 ARG 516 HB2 -0.02 -0.06 -0.06 -0.04 1.90 1.72 2jktA1 ARG 516 HB3 0.05 0.09 -0.15 -0.04 1.80 1.75 2jktA1 ARG 516 HG2 0.03 -0.01 0.03 -0.04 1.67 1.68 2jktA1 ARG 516 HG3 0.02 -0.03 -0.00 -0.04 1.67 1.61 2jktA1 ARG 516 HD2 0.07 0.02 -0.00 -0.04 3.22 3.27 2jktA1 ARG 516 HD3 0.05 -0.03 -0.02 -0.04 3.22 3.18 2jktA1 SER 517 H -0.13 0.29 -0.77 -0.55 8.46 7.30 2jktA1 SER 517 HA -0.34 0.14 0.68 -0.75 4.49 4.22 2jktA1 SER 517 HB2 -0.96 0.02 0.03 -0.04 3.95 2.99 2jktA1 SER 517 HB3 -1.14 -0.01 -0.21 -0.04 3.93 2.52 2jktA1 SER 518 H -0.10 0.32 -0.15 -0.55 8.46 7.98 2jktA1 SER 518 HA -0.20 0.30 0.48 -0.75 4.49 4.32 2jktA1 SER 518 HB2 -0.10 0.09 0.17 -0.04 3.95 4.07 2jktA1 SER 518 HB3 -0.07 0.11 0.16 -0.04 3.93 4.08 2jktA1 PRO 519 HA -0.78 0.19 0.53 -0.51 4.44 3.87 2jktA1 PRO 519 HB2 -0.56 -0.02 0.01 -0.04 2.28 1.67 2jktA1 PRO 519 HB3 -1.96 0.13 0.16 -0.04 2.02 0.30 2jktA1 PRO 519 HG2 -0.24 -0.14 0.15 -0.04 2.03 1.76 2jktA1 PRO 519 HG3 -0.31 0.09 0.14 -0.04 2.03 1.90 2jktA1 PRO 519 HD2 -0.23 0.08 0.32 -0.04 3.68 3.80 2jktA1 PRO 519 HD3 -0.44 0.33 0.29 -0.04 3.65 3.79 2jktA1 LEU 520 H -0.15 0.14 -0.13 -0.55 8.37 7.68 2jktA1 LEU 520 HA 0.04 0.13 0.60 -0.75 4.35 4.36 2jktA1 LEU 520 HB2 -0.03 0.00 0.04 -0.04 1.64 1.61 2jktA1 LEU 520 HB3 -0.03 0.01 0.04 -0.04 1.64 1.61 2jktA1 LEU 520 HG 0.07 0.01 -0.26 -0.04 1.64 1.42 2jktA1 LEU 520 HD13 0.04 0.00 0.01 -0.04 0.93 0.95 2jktA1 LEU 520 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 2jktA1 ILE 521 H -0.04 0.05 -0.36 -0.55 8.25 7.35 2jktA1 ILE 521 HA 0.08 0.06 0.39 -0.75 4.18 3.95 2jktA1 ILE 521 HB -0.01 -0.02 0.05 -0.04 1.89 1.87 2jktA1 ILE 521 HG12 0.00 -0.10 0.02 -0.04 1.49 1.37 2jktA1 ILE 521 HG13 0.05 0.15 0.01 -0.04 1.21 1.38 2jktA1 ILE 521 HG23 0.23 0.09 -0.09 -0.04 0.93 1.12 2jktA1 ILE 521 HD13 0.05 -0.01 -0.05 -0.04 0.88 0.83 2jktA1 GLN 522 H 0.04 0.37 -0.41 -0.55 8.47 7.92 2jktA1 GLN 522 HA 0.33 0.10 0.34 -0.75 4.36 4.39 2jktA1 GLN 522 HB2 0.18 0.06 0.06 -0.04 2.15 2.41 2jktA1 GLN 522 HB3 0.32 -0.01 -0.06 -0.04 2.02 2.24 2jktA1 GLN 522 HG2 -0.16 -0.06 -0.09 -0.04 2.40 2.05 2jktA1 GLN 522 HG3 -0.18 0.33 -0.15 -0.04 2.39 2.36 2jktA1 GLN 522 HE21 -0.17 0.05 -0.10 -0.04 6.97 6.72 2jktA1 GLN 522 HE22 -0.35 0.35 -0.13 -0.04 7.69 7.51 2jktA1 PHE 523 H 0.35 0.36 -0.12 -0.55 8.34 8.38 2jktA1 PHE 523 HA 0.04 0.07 0.40 -0.75 4.62 4.37 2jktA1 PHE 523 HB2 0.22 0.07 0.11 -0.04 3.15 3.51 2jktA1 PHE 523 HB3 0.05 0.03 0.14 -0.04 3.06 3.23 2jktA1 PHE 523 HD2 -0.36 0.05 -0.09 -0.04 7.28 6.84 2jktA1 PHE 523 HE2 -0.86 0.01 -0.08 -0.04 7.38 6.41 2jktA1 PHE 523 HZ -0.61 -0.00 -0.07 -0.04 7.32 6.60 2jktA1 ASN 524 H 0.17 0.43 -0.34 -0.55 8.53 8.25 2jktA1 ASN 524 HA -0.15 0.00 0.46 -0.75 4.76 4.32 2jktA1 ASN 524 HB2 0.08 0.16 0.07 -0.04 2.88 3.15 2jktA1 ASN 524 HB3 0.04 -0.02 -0.03 -0.04 2.79 2.73 2jktA1 ASN 524 HD21 0.09 -0.10 -0.05 -0.04 7.03 6.93 2jktA1 ASN 524 HD22 0.08 -0.00 -0.07 -0.04 7.74 7.71 2jktA1 LEU 525 H 0.08 0.26 -0.52 -0.55 8.37 7.65 2jktA1 LEU 525 HA 0.00 0.06 0.43 -0.75 4.35 4.09 2jktA1 LEU 525 HB2 0.08 0.03 0.09 -0.04 1.64 1.80 2jktA1 LEU 525 HB3 0.16 0.12 0.21 -0.04 1.64 2.09 2jktA1 LEU 525 HG 0.01 -0.05 -0.25 -0.04 1.64 1.31 2jktA1 LEU 525 HD13 -0.08 0.07 -0.00 -0.04 0.93 0.88 2jktA1 LEU 525 HD23 -0.23 -0.03 -0.09 -0.04 0.89 0.51 2jktA1 LEU 526 H 0.03 0.54 0.02 -0.55 8.37 8.42 2jktA1 LEU 526 HA 0.04 0.07 0.38 -0.75 4.35 4.09 2jktA1 LEU 526 HB2 0.04 0.04 0.09 -0.04 1.64 1.77 2jktA1 LEU 526 HB3 0.15 -0.06 -0.00 -0.04 1.64 1.69 2jktA1 LEU 526 HG 0.13 0.13 0.00 -0.04 1.64 1.86 2jktA1 LEU 526 HD13 0.05 -0.01 -0.07 -0.04 0.93 0.87 2jktA1 LEU 526 HD23 0.08 -0.00 -0.10 -0.04 0.89 0.83 2jktA1 HIS 527 H -0.17 0.49 -0.34 -0.55 8.41 7.85 2jktA1 HIS 527 HA 0.02 -0.01 0.28 -0.75 4.63 4.17 2jktA1 HIS 527 HB2 -1.05 0.08 0.09 -0.04 3.26 2.34 2jktA1 HIS 527 HB3 -0.51 0.06 0.02 -0.04 3.20 2.73 2jktA1 HIS 527 HD2 -0.12 0.03 -0.08 -0.04 6.97 6.75 2jktA1 HIS 527 HE1 -0.22 -0.01 0.00 -0.04 7.75 7.48 2jktA1 SER 528 H -0.04 0.40 -0.44 -0.55 8.46 7.83 2jktA1 SER 528 HA -0.07 0.01 0.64 -0.75 4.49 4.31 2jktA1 SER 528 HB2 -0.02 -0.09 0.07 -0.04 3.95 3.87 2jktA1 SER 528 HB3 -0.02 0.12 0.13 -0.04 3.93 4.12 2jktA1 LYS 529 H -0.01 0.34 -0.28 -0.55 8.42 7.92 2jktA1 LYS 529 HA -0.03 0.12 0.46 -0.75 4.32 4.12 2jktA1 LYS 529 HB2 -0.00 0.07 0.07 -0.04 1.87 1.97 2jktA1 LYS 529 HB3 -0.04 -0.08 0.07 -0.04 1.79 1.69 2jktA1 LYS 529 HG2 -0.03 -0.03 -0.11 -0.04 1.46 1.25 2jktA1 LYS 529 HG3 -0.02 0.22 0.07 -0.04 1.46 1.69 2jktA1 LYS 529 HD2 -0.04 -0.05 -0.02 -0.04 1.69 1.54 2jktA1 LYS 529 HD3 -0.05 -0.10 -0.02 -0.04 1.68 1.47 2jktA1 LYS 529 HE2 -0.05 -0.01 -0.13 -0.04 2.99 2.76 2jktA1 LYS 529 HE3 -0.04 0.00 -0.09 -0.04 2.99 2.82 2jktA1 PHE 530 H 0.05 0.14 -0.53 -0.55 8.34 7.45 2jktA1 PHE 530 HA -0.12 0.00 0.35 -0.75 4.62 4.10 2jktA1 PHE 530 HB2 -0.06 0.04 0.09 -0.04 3.15 3.18 2jktA1 PHE 530 HB3 -0.44 0.05 0.17 -0.04 3.06 2.79 2jktA1 PHE 530 HD2 -0.59 0.02 -0.05 -0.04 7.28 6.61 2jktA1 PHE 530 HE2 -0.24 0.09 0.02 -0.04 7.38 7.20 2jktA1 PHE 530 HZ -0.10 -0.02 -0.03 -0.04 7.32 7.12 2jktA1 HIS 531 H 0.03 0.29 -0.13 -0.55 8.41 8.06 2jktA1 HIS 531 HA -0.06 -0.02 0.17 -0.75 4.63 3.96 2jktA1 HIS 531 HB2 -0.03 0.11 0.15 -0.04 3.26 3.45 2jktA1 HIS 531 HB3 -0.01 -0.02 0.22 -0.04 3.20 3.35 2jktA1 HIS 531 HD2 -0.01 0.05 0.04 -0.04 6.97 7.01 2jktA1 HIS 531 HE1 0.21 -0.02 -0.05 -0.04 7.75 7.85 2jktA1 LEU 532 H -0.13 0.93 0.61 -0.55 8.37 9.23 2jktA1 LEU 532 HA -0.04 -0.10 0.19 -0.75 4.35 3.65 2jktA1 LEU 532 HB2 -0.03 -0.14 0.24 -0.04 1.64 1.68 2jktA1 LEU 532 HB3 -0.01 0.35 0.58 -0.04 1.64 2.52 2jktA1 LEU 532 HG -0.04 -0.09 0.05 -0.04 1.64 1.52 2jktA1 LEU 532 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.84 2jktA1 LEU 532 HD23 -0.05 -0.00 -0.37 -0.04 0.89 0.43 2jktA1 CYS 533 H -0.21 0.39 0.41 -0.55 8.50 8.55 2jktA1 CYS 533 HA -0.13 0.11 0.96 -0.75 4.58 4.77 2jktA1 CYS 533 HB2 -0.25 0.08 0.17 -0.04 2.97 2.92 2jktA1 CYS 533 HB3 -0.17 -0.17 0.06 -0.04 2.97 2.64 2jktA1 SER 534 H -0.12 0.10 0.14 -0.55 8.46 8.04 2jktA1 SER 534 HA -0.09 0.08 0.39 -0.75 4.49 4.12 2jktA1 SER 534 HB2 -0.06 -0.01 0.15 -0.04 3.95 4.00 2jktA1 SER 534 HB3 -0.08 0.08 0.16 -0.04 3.93 4.04 2jktA1 VAL 535 H -0.07 0.14 0.20 -0.55 8.24 7.96 2jktA1 VAL 535 HA -0.12 0.16 0.53 -0.75 4.13 3.94 2jktA1 VAL 535 HB -0.04 0.03 0.21 -0.04 2.12 2.28 2jktA1 VAL 535 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.78 2jktA1 VAL 535 HG23 -0.05 0.02 0.10 -0.04 0.95 0.98 2jktA1 PRO 536 HA 0.01 0.05 0.26 -0.51 4.44 4.25 2jktA1 PRO 536 HB2 0.03 0.08 -0.12 -0.04 2.28 2.24 2jktA1 PRO 536 HB3 0.06 0.07 0.07 -0.04 2.02 2.17 2jktA1 PRO 536 HG2 0.01 0.08 0.03 -0.04 2.03 2.10 2jktA1 PRO 536 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2jktA1 PRO 536 HD2 -0.05 0.03 -0.12 -0.04 3.68 3.50 2jktA1 PRO 536 HD3 -0.03 0.07 0.19 -0.04 3.65 3.84 2jktA1 THR 537 H -0.08 0.18 -0.90 -0.55 8.28 6.93 2jktA1 THR 537 HA -0.05 0.11 0.63 -0.75 4.39 4.33 2jktA1 THR 537 HB -0.14 0.14 -0.04 -0.04 4.32 4.24 2jktA1 THR 537 HG23 -0.13 0.03 -0.14 -0.04 1.22 0.94 2jktA1 ARG 538 H -0.16 0.38 0.04 -0.55 8.46 8.17 2jktA1 ARG 538 HA -0.24 0.12 0.61 -0.75 4.34 4.08 2jktA1 ARG 538 HB2 -0.28 -0.04 0.23 -0.04 1.90 1.77 2jktA1 ARG 538 HB3 -0.44 -0.05 0.04 -0.04 1.80 1.31 2jktA1 ARG 538 HG2 -1.74 -0.03 0.04 -0.04 1.67 -0.09 2jktA1 ARG 538 HG3 -0.54 0.17 -0.00 -0.04 1.67 1.26 2jktA1 ARG 538 HD2 -0.70 -0.08 -0.02 -0.04 3.22 2.38 2jktA1 ARG 538 HD3 -0.89 0.00 -0.06 -0.04 3.22 2.23 2jktA1 ALA 539 H -0.03 0.57 -0.04 -0.55 8.40 8.35 2jktA1 ALA 539 HA 0.03 0.09 0.54 -0.75 4.34 4.25 2jktA1 ALA 539 HB3 0.01 -0.00 -0.02 -0.04 1.41 1.35 2jktA1 LEU 540 H 0.03 0.29 -0.34 -0.55 8.37 7.80 2jktA1 LEU 540 HA 0.10 0.02 0.35 -0.75 4.35 4.06 2jktA1 LEU 540 HB2 0.10 -0.00 0.13 -0.04 1.64 1.82 2jktA1 LEU 540 HB3 0.03 0.08 0.16 -0.04 1.64 1.87 2jktA1 LEU 540 HG 0.07 0.08 -0.08 -0.04 1.64 1.67 2jktA1 LEU 540 HD13 0.21 -0.02 -0.05 -0.04 0.93 1.03 2jktA1 LEU 540 HD23 0.17 -0.02 -0.02 -0.04 0.89 0.98 2jktA1 LEU 541 H 0.02 0.32 -0.44 -0.55 8.37 7.72 2jktA1 LEU 541 HA -0.00 0.07 0.47 -0.75 4.35 4.13 2jktA1 LEU 541 HB2 0.11 0.05 0.20 -0.04 1.64 1.96 2jktA1 LEU 541 HB3 -0.17 -0.03 -0.05 -0.04 1.64 1.34 2jktA1 LEU 541 HG 0.17 -0.04 -0.04 -0.04 1.64 1.69 2jktA1 LEU 541 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 2jktA1 LEU 541 HD23 0.11 0.02 -0.10 -0.04 0.89 0.88 2jktA1 LEU 542 H -0.02 0.41 -0.28 -0.55 8.37 7.93 2jktA1 LEU 542 HA -0.30 -0.00 0.37 -0.75 4.35 3.67 2jktA1 LEU 542 HB2 0.05 0.09 0.21 -0.04 1.64 1.96 2jktA1 LEU 542 HB3 0.12 -0.03 -0.06 -0.04 1.64 1.62 2jktA1 LEU 542 HG 0.08 0.23 0.10 -0.04 1.64 2.01 2jktA1 LEU 542 HD13 0.03 -0.04 -0.02 -0.04 0.93 0.85 2jktA1 LEU 542 HD23 -0.24 -0.01 -0.04 -0.04 0.89 0.55 2jktA1 SER 543 H 0.18 0.47 -0.08 -0.55 8.46 8.47 2jktA1 SER 543 HA 0.09 -0.01 0.45 -0.75 4.49 4.26 2jktA1 SER 543 HB2 0.14 0.13 0.09 -0.04 3.95 4.27 2jktA1 SER 543 HB3 0.11 0.03 -0.05 -0.04 3.93 3.98 2jktA1 THR 544 H 0.03 0.32 -0.53 -0.55 8.28 7.55 2jktA1 THR 544 HA -0.02 0.04 0.40 -0.75 4.39 4.05 2jktA1 THR 544 HB 0.02 0.13 0.18 -0.04 4.32 4.61 2jktA1 THR 544 HG23 -0.23 -0.04 -0.11 -0.04 1.22 0.80 2jktA1 TYR 545 H 0.10 0.49 -0.01 -0.55 8.29 8.32 2jktA1 TYR 545 HA -0.19 -0.01 0.35 -0.75 4.56 3.96 2jktA1 TYR 545 HB2 0.03 0.14 0.15 -0.04 3.06 3.34 2jktA1 TYR 545 HB3 0.01 -0.07 0.00 -0.04 2.98 2.89 2jktA1 TYR 545 HD2 -0.08 -0.01 -0.06 -0.04 7.15 6.95 2jktA1 TYR 545 HE2 -0.22 -0.02 -0.08 -0.04 6.85 6.48 2jktA1 ILE 546 H -0.06 0.44 -0.31 -0.55 8.25 7.76 2jktA1 ILE 546 HA -0.03 0.03 0.42 -0.75 4.18 3.84 2jktA1 ILE 546 HB -0.41 0.01 0.06 -0.04 1.89 1.50 2jktA1 ILE 546 HG12 -0.27 -0.04 -0.02 -0.04 1.49 1.12 2jktA1 ILE 546 HG13 -0.15 -0.02 -0.04 -0.04 1.21 0.97 2jktA1 ILE 546 HG23 -0.72 0.07 -0.04 -0.04 0.93 0.20 2jktA1 ILE 546 HD13 0.03 -0.02 -0.03 -0.04 0.88 0.82 2jktA1 LYS 547 H -0.08 0.45 -0.04 -0.55 8.42 8.19 2jktA1 LYS 547 HA -0.07 0.02 0.47 -0.75 4.32 3.99 2jktA1 LYS 547 HB2 0.08 0.09 0.16 -0.04 1.87 2.15 2jktA1 LYS 547 HB3 -0.02 0.17 0.16 -0.04 1.79 2.06 2jktA1 LYS 547 HG2 -0.09 -0.07 0.06 -0.04 1.46 1.33 2jktA1 LYS 547 HG3 -0.08 0.29 0.13 -0.04 1.46 1.76 2jktA1 LYS 547 HD2 -0.08 -0.07 -0.19 -0.04 1.69 1.31 2jktA1 LYS 547 HD3 -0.11 0.09 -0.11 -0.04 1.68 1.51 2jktA1 LYS 547 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.83 2jktA1 LYS 547 HE3 -0.01 -0.03 -0.16 -0.04 2.99 2.75 2jktA1 PHE 548 H 0.22 0.29 -0.65 -0.55 8.34 7.66 2jktA1 PHE 548 HA -0.14 0.06 0.52 -0.75 4.62 4.31 2jktA1 PHE 548 HB2 0.04 0.31 0.15 -0.04 3.15 3.61 2jktA1 PHE 548 HB3 0.09 -0.13 -0.07 -0.04 3.06 2.90 2jktA1 PHE 548 HD2 0.10 -0.07 -0.07 -0.04 7.28 7.20 2jktA1 PHE 548 HE2 0.15 0.14 -0.08 -0.04 7.38 7.55 2jktA1 PHE 548 HZ 0.17 -0.03 -0.14 -0.04 7.32 7.28 2jktA1 VAL 549 H 0.08 0.37 -0.02 -0.55 8.24 8.13 2jktA1 VAL 549 HA -0.00 -0.08 0.29 -0.75 4.13 3.59 2jktA1 VAL 549 HB -0.03 0.15 0.05 -0.04 2.12 2.25 2jktA1 VAL 549 HG13 -0.02 -0.03 0.03 -0.04 0.97 0.91 2jktA1 VAL 549 HG23 -0.00 0.03 0.11 -0.04 0.95 1.05 2jktA1 ASN 550 H -0.06 0.30 -0.67 -0.55 8.53 7.55 2jktA1 ASN 550 HA -0.08 -0.00 0.40 -0.75 4.76 4.33 2jktA1 ASN 550 HB2 -0.08 -0.03 0.01 -0.04 2.88 2.74 2jktA1 ASN 550 HB3 -0.13 0.26 0.14 -0.04 2.79 3.03 2jktA1 ASN 550 HD21 -0.07 -0.07 -0.07 -0.04 7.03 6.77 2jktA1 ASN 550 HD22 -0.09 0.21 -0.03 -0.04 7.74 7.79 2jktA1 LEU 551 H -0.29 0.44 0.03 -0.55 8.37 8.01 2jktA1 LEU 551 HA -0.34 -0.00 0.41 -0.75 4.35 3.67 2jktA1 LEU 551 HB2 -1.03 0.09 0.26 -0.04 1.64 0.91 2jktA1 LEU 551 HB3 -1.87 -0.13 0.02 -0.04 1.64 -0.38 2jktA1 LEU 551 HG -0.36 -0.13 0.07 -0.04 1.64 1.18 2jktA1 LEU 551 HD13 -0.20 0.13 0.09 -0.04 0.93 0.90 2jktA1 LEU 551 HD23 -0.31 0.01 -0.02 -0.04 0.89 0.54 2jktA1 PHE 552 H -0.30 0.84 -0.10 -0.55 8.34 8.22 2jktA1 PHE 552 HA -0.09 0.21 1.01 -0.75 4.62 5.01 2jktA1 PHE 552 HB2 -0.14 -0.05 0.20 -0.04 3.15 3.11 2jktA1 PHE 552 HB3 -0.12 -0.13 0.12 -0.04 3.06 2.89 2jktA1 PHE 552 HD2 -0.33 0.02 -0.01 -0.04 7.28 6.92 2jktA1 PHE 552 HE2 -0.83 0.06 0.03 -0.04 7.38 6.60 2jktA1 PHE 552 HZ -0.31 0.00 -0.07 -0.04 7.32 6.91 2jktA1 PRO 553 HA -0.01 0.19 0.34 -0.51 4.44 4.45 2jktA1 PRO 553 HB2 -0.01 -0.05 0.00 -0.04 2.28 2.18 2jktA1 PRO 553 HB3 -0.02 0.04 0.14 -0.04 2.02 2.14 2jktA1 PRO 553 HG2 -0.02 -0.03 0.07 -0.04 2.03 2.01 2jktA1 PRO 553 HG3 -0.04 0.23 0.03 -0.04 2.03 2.22 2jktA1 PRO 553 HD2 0.03 -0.00 0.18 -0.04 3.68 3.85 2jktA1 PRO 553 HD3 -0.04 0.49 -0.30 -0.04 3.65 3.76 2jktA1 GLU 554 H 0.04 0.00 -0.78 -0.55 8.60 7.32 2jktA1 GLU 554 HA -0.01 0.10 0.48 -0.75 4.29 4.10 2jktA1 GLU 554 HB2 -0.03 -0.01 -0.02 -0.04 2.09 1.99 2jktA1 GLU 554 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 2jktA1 GLU 554 HG2 0.07 0.00 -0.16 -0.04 2.34 2.21 2jktA1 GLU 554 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.27 2jktA1 VAL 555 H 0.01 0.42 -0.02 -0.55 8.24 8.10 2jktA1 VAL 555 HA -0.08 0.07 0.67 -0.75 4.13 4.03 2jktA1 VAL 555 HB -0.21 -0.08 0.13 -0.04 2.12 1.92 2jktA1 VAL 555 HG13 -0.07 -0.00 -0.13 -0.04 0.97 0.73 2jktA1 VAL 555 HG23 0.06 0.07 -0.10 -0.04 0.95 0.93 2jktA1 LYS 556 H -0.03 0.26 -0.56 -0.55 8.42 7.53 2jktA1 LYS 556 HA -0.06 0.07 0.45 -0.75 4.32 4.02 2jktA1 LYS 556 HB2 -0.03 0.13 0.12 -0.04 1.87 2.05 2jktA1 LYS 556 HB3 -0.03 0.11 0.08 -0.04 1.79 1.91 2jktA1 LYS 556 HG2 -0.03 -0.05 -0.22 -0.04 1.46 1.11 2jktA1 LYS 556 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.40 2jktA1 LYS 556 HD2 -0.02 0.10 0.05 -0.04 1.69 1.79 2jktA1 LYS 556 HD3 -0.02 -0.05 0.03 -0.04 1.68 1.60 2jktA1 LYS 556 HE2 -0.01 -0.08 0.02 -0.04 2.99 2.87 2jktA1 LYS 556 HE3 -0.01 -0.03 0.06 -0.04 2.99 2.97 2jktA1 ALA 557 H -0.05 0.24 -0.26 -0.55 8.40 7.79 2jktA1 ALA 557 HA -0.04 0.07 0.35 -0.75 4.34 3.96 2jktA1 ALA 557 HB3 -0.04 0.01 0.08 -0.04 1.41 1.43 2jktA1 THR 558 H -0.12 0.08 -0.33 -0.55 8.28 7.36 2jktA1 THR 558 HA -0.08 0.07 0.39 -0.75 4.39 4.01 2jktA1 THR 558 HB -0.28 0.03 0.17 -0.04 4.32 4.21 2jktA1 THR 558 HG23 -0.12 0.01 -0.19 -0.04 1.22 0.88 2jktA1 ILE 559 H -0.43 0.50 0.09 -0.55 8.25 7.86 2jktA1 ILE 559 HA -0.55 -0.02 0.34 -0.75 4.18 3.19 2jktA1 ILE 559 HB -0.23 0.11 0.07 -0.04 1.89 1.80 2jktA1 ILE 559 HG12 -1.84 -0.06 0.06 -0.04 1.49 -0.40 2jktA1 ILE 559 HG13 -0.82 0.02 0.10 -0.04 1.21 0.46 2jktA1 ILE 559 HG23 -0.08 0.04 -0.12 -0.04 0.93 0.73 2jktA1 ILE 559 HD13 -0.06 0.03 0.00 -0.04 0.88 0.81 2jktA1 GLN 560 H -0.12 0.37 -0.76 -0.55 8.47 7.42 2jktA1 GLN 560 HA -0.02 0.02 0.31 -0.75 4.36 3.91 2jktA1 GLN 560 HB2 -0.05 0.56 0.14 -0.04 2.15 2.77 2jktA1 GLN 560 HB3 -0.03 -0.03 0.04 -0.04 2.02 1.96 2jktA1 GLN 560 HG2 -0.00 -0.08 -0.05 -0.04 2.40 2.22 2jktA1 GLN 560 HG3 -0.00 -0.03 0.03 -0.04 2.39 2.34 2jktA1 GLN 560 HE21 -0.01 0.10 -0.11 -0.04 6.97 6.91 2jktA1 GLN 560 HE22 0.00 -0.04 -0.18 -0.04 7.69 7.43 2jktA1 ASP 561 H -0.04 0.47 -0.06 -0.55 8.40 8.22 2jktA1 ASP 561 HA 0.01 0.05 0.87 -0.75 4.63 4.80 2jktA1 ASP 561 HB2 0.01 -0.07 0.20 -0.04 2.71 2.81 2jktA1 ASP 561 HB3 0.00 0.01 0.05 -0.04 2.70 2.71 2jktA1 VAL 562 H -0.03 0.44 -0.50 -0.55 8.24 7.61 2jktA1 VAL 562 HA 0.02 0.09 0.76 -0.75 4.13 4.25 2jktA1 VAL 562 HB -0.01 0.17 0.11 -0.04 2.12 2.34 2jktA1 VAL 562 HG13 -0.09 -0.01 -0.11 -0.04 0.97 0.72 2jktA1 VAL 562 HG23 -0.05 0.00 -0.05 -0.04 0.95 0.81 2jktA1 LEU 563 H 0.02 0.43 -0.01 -0.55 8.37 8.26 2jktA1 LEU 563 HA 0.06 0.04 0.48 -0.75 4.35 4.18 2jktA1 LEU 563 HB2 0.05 0.19 0.13 -0.04 1.64 1.97 2jktA1 LEU 563 HB3 0.07 -0.03 0.10 -0.04 1.64 1.73 2jktA1 LEU 563 HG 0.09 0.25 0.07 -0.04 1.64 2.01 2jktA1 LEU 563 HD13 0.13 -0.01 -0.13 -0.04 0.93 0.88 2jktA1 LEU 563 HD23 0.17 -0.03 -0.06 -0.04 0.89 0.93 2jktA1 ARG 564 H 0.03 -0.05 -0.29 -0.55 8.46 7.60 2jktA1 ARG 564 HA 0.03 0.15 0.51 -0.75 4.34 4.27 2jktA1 ARG 564 HB2 0.02 0.16 0.06 -0.04 1.90 2.09 2jktA1 ARG 564 HB3 0.02 -0.02 -0.02 -0.04 1.80 1.73 2jktA1 ARG 564 HG2 0.02 -0.04 0.04 -0.04 1.67 1.64 2jktA1 ARG 564 HG3 0.02 0.03 -0.02 -0.04 1.67 1.66 2jktA1 ARG 564 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 2jktA1 ARG 564 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.14 2jktA1 SER 565 H 0.04 0.12 -0.38 -0.55 8.46 7.70 2jktA1 SER 565 HA 0.04 0.06 0.46 -0.75 4.49 4.29 2jktA1 SER 565 HB2 0.06 -0.09 0.06 -0.04 3.95 3.94 2jktA1 SER 565 HB3 0.05 0.16 0.10 -0.04 3.93 4.20 2jktA1 ASP 566 H 0.04 0.15 0.14 -0.55 8.40 8.19 2jktA1 ASP 566 HA 0.04 0.07 0.24 -0.75 4.63 4.23 2jktA1 ASP 566 HB2 0.04 -0.00 0.04 -0.04 2.71 2.74 2jktA1 ASP 566 HB3 0.03 0.04 0.02 -0.04 2.70 2.74 2jktA1 SER 567 H 0.08 0.09 -0.22 -0.55 8.46 7.85 2jktA1 SER 567 HA 0.09 0.00 0.23 -0.75 4.49 4.06 2jktA1 SER 567 HB2 0.23 0.10 -0.06 -0.04 3.95 4.18 2jktA1 SER 567 HB3 0.27 0.01 0.02 -0.04 3.93 4.19 2jktA1 GLN 568 H 0.10 0.42 -0.45 -0.55 8.47 7.99 2jktA1 GLN 568 HA 0.11 0.06 0.85 -0.75 4.36 4.63 2jktA1 GLN 568 HB2 0.07 0.18 0.05 -0.04 2.15 2.42 2jktA1 GLN 568 HB3 0.05 0.00 -0.03 -0.04 2.02 2.01 2jktA1 GLN 568 HG2 0.02 0.06 -0.04 -0.04 2.40 2.39 2jktA1 GLN 568 HG3 0.09 -0.05 -0.00 -0.04 2.39 2.38 2jktA1 GLN 568 HE21 0.49 -0.04 -0.15 -0.04 6.97 7.23 2jktA1 GLN 568 HE22 0.40 -0.03 -0.08 -0.04 7.69 7.94 2jktA1 LEU 569 H 0.05 0.30 -0.03 -0.55 8.37 8.14 2jktA1 LEU 569 HA 0.02 0.07 0.43 -0.75 4.35 4.12 2jktA1 LEU 569 HB2 0.03 -0.02 -0.07 -0.04 1.64 1.54 2jktA1 LEU 569 HB3 0.02 -0.06 0.00 -0.04 1.64 1.56 2jktA1 LEU 569 HG 0.03 0.30 0.02 -0.04 1.64 1.96 2jktA1 LEU 569 HD13 0.02 0.03 0.03 -0.04 0.93 0.97 2jktA1 LEU 569 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.77 2jktA1 LYS 570 H 0.04 0.61 -0.10 -0.55 8.42 8.41 2jktA1 LYS 570 HA 0.02 0.18 0.77 -0.75 4.32 4.53 2jktA1 LYS 570 HB2 0.03 -0.01 -0.07 -0.04 1.87 1.78 2jktA1 LYS 570 HB3 0.02 -0.04 0.07 -0.04 1.79 1.80 2jktA1 LYS 570 HG2 0.02 0.04 -0.07 -0.04 1.46 1.41 2jktA1 LYS 570 HG3 0.02 -0.05 -0.21 -0.04 1.46 1.19 2jktA1 LYS 570 HD2 0.02 -0.09 -0.02 -0.04 1.69 1.56 2jktA1 LYS 570 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2jktA1 LYS 570 HE2 0.02 0.02 -0.04 -0.04 2.99 2.96 2jktA1 LYS 570 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2jktA1 ASN 571 H 0.04 0.21 -0.64 -0.55 8.53 7.60 2jktA1 ASN 571 HA 0.05 -0.00 0.31 -0.75 4.76 4.36 2jktA1 ASN 571 HB2 0.06 0.24 0.14 -0.04 2.88 3.28 2jktA1 ASN 571 HB3 0.03 -0.03 -0.08 -0.04 2.79 2.67 2jktA1 ASN 571 HD21 0.06 -0.10 0.04 -0.04 7.03 6.99 2jktA1 ASN 571 HD22 0.11 0.13 0.06 -0.04 7.74 8.00 2jktA1 ALA 572 H 0.02 0.05 0.18 -0.55 8.40 8.11 2jktA1 ALA 572 HA 0.01 0.24 0.53 -0.75 4.34 4.37 2jktA1 ALA 572 HB3 0.01 -0.01 0.10 -0.04 1.41 1.46 2jktA1 ASP 573 H 0.01 0.03 -0.11 -0.55 8.40 7.78 2jktA1 ASP 573 HA -0.00 0.14 0.72 -0.75 4.63 4.73 2jktA1 ASP 573 HB2 -0.01 0.07 0.09 -0.04 2.71 2.82 2jktA1 ASP 573 HB3 -0.00 -0.05 0.05 -0.04 2.70 2.66 2jktA1 VAL 574 H -0.00 0.16 0.15 -0.55 8.24 7.99 2jktA1 VAL 574 HA -0.01 0.21 0.36 -0.75 4.13 3.94 2jktA1 VAL 574 HB -0.01 0.05 0.02 -0.04 2.12 2.14 2jktA1 VAL 574 HG13 -0.00 0.03 0.07 -0.04 0.97 1.02 2jktA1 VAL 574 HG23 -0.01 0.00 0.09 -0.04 0.95 1.00 2jktA1 GLU 575 H -0.01 0.09 -0.04 -0.55 8.60 8.10 2jktA1 GLU 575 HA -0.02 0.09 0.23 -0.75 4.29 3.83 2jktA1 GLU 575 HB2 -0.01 0.01 0.10 -0.04 2.09 2.16 2jktA1 GLU 575 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 2jktA1 GLU 575 HG2 -0.00 0.02 -0.02 -0.04 2.34 2.29 2jktA1 GLU 575 HG3 -0.01 0.02 -0.08 -0.04 2.34 2.22 2jktA1 LEU 576 H -0.01 -0.00 -0.38 -0.55 8.37 7.43 2jktA1 LEU 576 HA -0.01 0.05 0.43 -0.75 4.35 4.07 2jktA1 LEU 576 HB2 0.01 -0.12 0.04 -0.04 1.64 1.53 2jktA1 LEU 576 HB3 0.04 0.15 -0.04 -0.04 1.64 1.75 2jktA1 LEU 576 HG 0.06 0.12 -0.04 -0.04 1.64 1.74 2jktA1 LEU 576 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.73 2jktA1 LEU 576 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.83 2jktA1 GLN 577 H -0.01 0.41 -0.26 -0.55 8.47 8.07 2jktA1 GLN 577 HA -0.00 0.23 0.49 -0.75 4.36 4.32 2jktA1 GLN 577 HB2 0.01 0.12 -0.03 -0.04 2.15 2.20 2jktA1 GLN 577 HB3 -0.01 -0.03 0.06 -0.04 2.02 2.00 2jktA1 GLN 577 HG2 -0.01 -0.14 0.03 -0.04 2.40 2.24 2jktA1 GLN 577 HG3 0.01 0.11 -0.02 -0.04 2.39 2.45 2jktA1 GLN 577 HE21 0.01 -0.14 0.03 -0.04 6.97 6.83 2jktA1 GLN 577 HE22 0.01 0.49 0.21 -0.04 7.69 8.36 2jktA1 GLN 578 H -0.04 0.45 -0.13 -0.55 8.47 8.20 2jktA1 GLN 578 HA -0.05 0.06 0.56 -0.75 4.36 4.16 2jktA1 GLN 578 HB2 -0.06 0.06 0.16 -0.04 2.15 2.28 2jktA1 GLN 578 HB3 -0.08 -0.02 -0.02 -0.04 2.02 1.87 2jktA1 GLN 578 HG2 -0.03 0.04 -0.02 -0.04 2.40 2.35 2jktA1 GLN 578 HG3 -0.03 -0.05 -0.03 -0.04 2.39 2.24 2jktA1 GLN 578 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.90 2jktA1 GLN 578 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.60 2jktA1 ARG 579 H -0.13 0.48 0.00 -0.55 8.46 8.27 2jktA1 ARG 579 HA -0.57 -0.02 0.19 -0.75 4.34 3.18 2jktA1 ARG 579 HB2 -0.14 0.09 0.16 -0.04 1.90 1.97 2jktA1 ARG 579 HB3 -0.32 0.01 -0.02 -0.04 1.80 1.42 2jktA1 ARG 579 HG2 -0.08 0.02 0.02 -0.04 1.67 1.59 2jktA1 ARG 579 HG3 -0.25 -0.04 0.03 -0.04 1.67 1.38 2jktA1 ARG 579 HD2 -0.07 0.03 0.09 -0.04 3.22 3.23 2jktA1 ARG 579 HD3 -0.04 -0.03 -0.02 -0.04 3.22 3.08 2jktA1 ALA 580 H -0.10 0.31 -0.62 -0.55 8.40 7.43 2jktA1 ALA 580 HA -0.03 0.00 0.37 -0.75 4.34 3.94 2jktA1 ALA 580 HB3 0.00 0.04 0.03 -0.04 1.41 1.44 2jktA1 VAL 581 H -0.04 0.53 0.08 -0.55 8.24 8.27 2jktA1 VAL 581 HA 0.00 0.00 0.46 -0.75 4.13 3.84 2jktA1 VAL 581 HB -0.03 0.05 0.23 -0.04 2.12 2.33 2jktA1 VAL 581 HG13 -0.00 -0.03 -0.05 -0.04 0.97 0.85 2jktA1 VAL 581 HG23 -0.01 0.04 0.17 -0.04 0.95 1.11 2jktA1 GLU 582 H -0.10 0.70 -0.21 -0.55 8.60 8.43 2jktA1 GLU 582 HA 0.01 -0.03 0.34 -0.75 4.29 3.86 2jktA1 GLU 582 HB2 -0.24 0.10 0.00 -0.04 2.09 1.91 2jktA1 GLU 582 HB3 0.02 -0.03 -0.07 -0.04 1.99 1.87 2jktA1 GLU 582 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.22 2jktA1 GLU 582 HG3 -0.06 0.05 -0.01 -0.04 2.34 2.27 2jktA1 TYR 583 H -0.13 0.64 -0.02 -0.55 8.29 8.23 2jktA1 TYR 583 HA 0.01 -0.02 0.31 -0.75 4.56 4.11 2jktA1 TYR 583 HB2 0.02 0.12 0.13 -0.04 3.06 3.29 2jktA1 TYR 583 HB3 0.03 -0.05 0.01 -0.04 2.98 2.92 2jktA1 TYR 583 HD2 0.01 -0.04 -0.14 -0.04 7.15 6.95 2jktA1 TYR 583 HE2 0.01 -0.09 -0.38 -0.04 6.85 6.35 2jktA1 LEU 584 H 0.09 0.61 -0.23 -0.55 8.37 8.30 2jktA1 LEU 584 HA 0.06 0.05 0.47 -0.75 4.35 4.18 2jktA1 LEU 584 HB2 0.05 0.00 0.03 -0.04 1.64 1.68 2jktA1 LEU 584 HB3 0.04 0.11 0.13 -0.04 1.64 1.87 2jktA1 LEU 584 HG 0.02 -0.02 -0.29 -0.04 1.64 1.31 2jktA1 LEU 584 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2jktA1 LEU 584 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.73 2jktA1 ARG 585 H 0.04 0.74 -0.00 -0.55 8.46 8.68 2jktA1 ARG 585 HA 0.02 -0.02 0.45 -0.75 4.34 4.04 2jktA1 ARG 585 HB2 0.02 0.46 0.28 -0.04 1.90 2.62 2jktA1 ARG 585 HB3 0.03 -0.00 0.14 -0.04 1.80 1.93 2jktA1 ARG 585 HG2 0.01 -0.04 0.02 -0.04 1.67 1.62 2jktA1 ARG 585 HG3 0.02 -0.09 0.03 -0.04 1.67 1.59 2jktA1 ARG 585 HD2 0.01 -0.03 0.07 -0.04 3.22 3.23 2jktA1 ARG 585 HD3 0.01 0.08 0.06 -0.04 3.22 3.33 2jktA1 LEU 586 H 0.07 0.69 -0.11 -0.55 8.37 8.47 2jktA1 LEU 586 HA 0.03 -0.12 0.57 -0.75 4.35 4.07 2jktA1 LEU 586 HB2 0.03 -0.11 0.09 -0.04 1.64 1.62 2jktA1 LEU 586 HB3 0.06 0.01 0.06 -0.04 1.64 1.72 2jktA1 LEU 586 HG 0.11 0.11 -0.04 -0.04 1.64 1.78 2jktA1 LEU 586 HD13 0.00 0.01 -0.31 -0.04 0.93 0.59 2jktA1 LEU 586 HD23 0.07 -0.02 -0.08 -0.04 0.89 0.82 2jktA1 SER 587 H 0.05 0.41 -0.36 -0.55 8.46 8.01 2jktA1 SER 587 HA 0.00 0.06 0.64 -0.75 4.49 4.44 2jktA1 SER 587 HB2 0.00 -0.08 0.11 -0.04 3.95 3.94 2jktA1 SER 587 HB3 0.03 0.22 0.19 -0.04 3.93 4.34 2jktA1 THR 588 H 0.02 0.26 -0.46 -0.55 8.28 7.55 2jktA1 THR 588 HA 0.00 0.15 0.85 -0.75 4.39 4.64 2jktA1 THR 588 HB 0.01 0.14 0.23 -0.04 4.32 4.67 2jktA1 THR 588 HG23 0.01 -0.04 -0.16 -0.04 1.22 0.99 2jktA1 VAL 589 H 0.01 0.68 0.31 -0.55 8.24 8.70 2jktA1 VAL 589 HA 0.00 0.06 0.32 -0.75 4.13 3.76 2jktA1 VAL 589 HB 0.01 0.03 0.08 -0.04 2.12 2.20 2jktA1 VAL 589 HG13 0.01 -0.03 -0.17 -0.04 0.97 0.73 2jktA1 VAL 589 HG23 0.01 -0.01 0.02 -0.04 0.95 0.93 2jktA1 ALA 590 H 0.01 0.16 -0.08 -0.55 8.40 7.94 2jktA1 ALA 590 HA 0.00 -0.10 0.31 -0.75 4.34 3.79 2jktA1 ALA 590 HB3 0.00 0.05 0.05 -0.04 1.41 1.47 2jktA1 SER 591 H -0.00 0.01 0.19 -0.55 8.46 8.12 2jktA1 SER 591 HA -0.01 0.17 0.58 -0.75 4.49 4.48 2jktA1 SER 591 HB2 -0.01 -0.66 0.15 -0.04 3.95 3.39 2jktA1 SER 591 HB3 -0.01 0.05 0.19 -0.04 3.93 4.12 2jktA1 THR 592 H -0.01 0.18 0.19 -0.55 8.28 8.09 2jktA1 THR 592 HA -0.02 0.23 0.44 -0.75 4.39 4.29 2jktA1 THR 592 HB -0.01 -0.08 0.10 -0.04 4.32 4.28 2jktA1 THR 592 HG23 -0.02 0.02 0.02 -0.04 1.22 1.20 2jktA1 ASP 593 H -0.01 -0.02 -0.21 -0.55 8.40 7.61 2jktA1 ASP 593 HA -0.02 0.20 0.62 -0.75 4.63 4.68 2jktA1 ASP 593 HB2 -0.01 -0.10 0.11 -0.04 2.71 2.67 2jktA1 ASP 593 HB3 -0.01 0.05 -0.06 -0.04 2.70 2.65 2jktA1 ILE 594 H -0.01 -0.02 -0.09 -0.55 8.25 7.58 2jktA1 ILE 594 HA -0.01 0.06 0.24 -0.75 4.18 3.71 2jktA1 ILE 594 HB -0.01 -0.08 0.17 -0.04 1.89 1.93 2jktA1 ILE 594 HG12 -0.00 0.01 0.03 -0.04 1.49 1.49 2jktA1 ILE 594 HG13 -0.00 0.04 0.01 -0.04 1.21 1.22 2jktA1 ILE 594 HG23 -0.00 0.08 -0.05 -0.04 0.93 0.91 2jktA1 ILE 594 HD13 -0.01 0.00 0.02 -0.04 0.88 0.86 2jktA1 LEU 595 H -0.02 0.63 -0.41 -0.55 8.37 8.03 2jktA1 LEU 595 HA -0.02 -0.01 0.30 -0.75 4.35 3.87 2jktA1 LEU 595 HB2 -0.02 0.09 -0.04 -0.04 1.64 1.64 2jktA1 LEU 595 HB3 -0.03 0.04 0.02 -0.04 1.64 1.64 2jktA1 LEU 595 HG -0.03 -0.09 -0.06 -0.04 1.64 1.42 2jktA1 LEU 595 HD13 -0.02 0.06 -0.08 -0.04 0.93 0.84 2jktA1 LEU 595 HD23 -0.05 0.00 -0.29 -0.04 0.89 0.51 2jktA1 ALA 596 H -0.03 0.33 -0.22 -0.55 8.40 7.93 2jktA1 ALA 596 HA -0.05 0.08 0.26 -0.75 4.34 3.87 2jktA1 ALA 596 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 2jktA1 THR 597 H -0.02 0.29 -0.65 -0.55 8.28 7.34 2jktA1 THR 597 HA -0.02 0.04 0.55 -0.75 4.39 4.21 2jktA1 THR 597 HB -0.01 0.05 -0.01 -0.04 4.32 4.31 2jktA1 THR 597 HG23 -0.01 -0.03 -0.01 -0.04 1.22 1.13 2jktA1 VAL 598 H -0.02 0.49 0.09 -0.55 8.24 8.25 2jktA1 VAL 598 HA -0.01 -0.02 0.48 -0.75 4.13 3.82 2jktA1 VAL 598 HB -0.02 0.14 0.20 -0.04 2.12 2.40 2jktA1 VAL 598 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.77 2jktA1 VAL 598 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.94 2jktA1 LEU 599 H -0.04 0.56 -0.16 -0.55 8.37 8.19 2jktA1 LEU 599 HA -0.05 0.15 0.81 -0.75 4.35 4.50 2jktA1 LEU 599 HB2 -0.07 0.01 0.01 -0.04 1.64 1.55 2jktA1 LEU 599 HB3 -0.08 0.03 0.17 -0.04 1.64 1.72 2jktA1 LEU 599 HG -0.06 -0.12 -0.24 -0.04 1.64 1.18 2jktA1 LEU 599 HD13 -0.10 -0.00 -0.17 -0.04 0.93 0.62 2jktA1 LEU 599 HD23 -0.13 -0.00 -0.08 -0.04 0.89 0.64 2jktA1 GLU 600 H -0.03 0.20 -0.71 -0.55 8.60 7.51 2jktA1 GLU 600 HA -0.04 0.10 0.49 -0.75 4.29 4.09 2jktA1 GLU 600 HB2 -0.02 0.10 0.07 -0.04 2.09 2.20 2jktA1 GLU 600 HB3 -0.02 -0.26 0.14 -0.04 1.99 1.81 2jktA1 GLU 600 HG2 -0.02 0.02 0.15 -0.04 2.34 2.45 2jktA1 GLU 600 HG3 -0.02 0.05 0.32 -0.04 2.34 2.64 2jktA1 GLU 601 H -0.02 0.03 0.09 -0.55 8.60 8.16 2jktA1 GLU 601 HA -0.05 0.27 0.08 -0.75 4.29 3.83 2jktA1 GLU 601 HB2 0.03 0.05 0.18 -0.04 2.09 2.30 2jktA1 GLU 601 HB3 0.00 -0.02 0.09 -0.04 1.99 2.02 2jktA1 GLU 601 HG2 0.01 -0.09 0.05 -0.04 2.34 2.26 2jktA1 GLU 601 HG3 0.02 0.07 -0.19 -0.04 2.34 2.20 2jktA1 MET 602 H -0.02 0.04 -0.42 -0.55 8.47 7.51 2jktA1 MET 602 HA -0.02 -0.05 0.35 -0.75 4.52 4.03 2jktA1 MET 602 HB2 -0.00 0.14 0.07 -0.04 2.15 2.32 2jktA1 MET 602 HB3 -0.00 -0.04 0.00 -0.04 2.03 1.95 2jktA1 MET 602 HG2 -0.03 0.13 -0.19 -0.04 2.63 2.49 2jktA1 MET 602 HG3 -0.00 -0.04 -0.10 -0.04 2.56 2.38 2jktA1 MET 602 HE3 -0.01 -0.02 -0.02 -0.04 2.10 2.01 2jktA1 PRO 603 HA 0.00 0.02 0.18 -0.51 4.44 4.13 2jktA1 PRO 603 HB2 -0.07 0.16 -0.01 -0.04 2.28 2.32 2jktA1 PRO 603 HB3 -0.03 -0.04 0.12 -0.04 2.02 2.02 2jktA1 PRO 603 HG2 -0.06 -0.00 0.05 -0.04 2.03 1.98 2jktA1 PRO 603 HG3 -0.03 -0.02 0.06 -0.04 2.03 2.00 2jktA1 PRO 603 HD2 -0.08 0.11 0.09 -0.04 3.68 3.76 2jktA1 PRO 603 HD3 -0.04 0.04 0.18 -0.04 3.65 3.79 2jktA1 PRO 604 HA 0.11 0.17 0.50 -0.51 4.44 4.72 2jktA1 PRO 604 HB2 0.04 -0.04 -0.11 -0.04 2.28 2.13 2jktA1 PRO 604 HB3 0.08 0.02 0.07 -0.04 2.02 2.14 2jktA1 PRO 604 HG2 0.03 -0.04 0.05 -0.04 2.03 2.03 2jktA1 PRO 604 HG3 0.05 0.16 0.06 -0.04 2.03 2.25 2jktA1 PRO 604 HD2 0.00 0.02 0.16 -0.04 3.68 3.83 2jktA1 PRO 604 HD3 0.02 0.11 0.14 -0.04 3.65 3.87 2jktA1 PHE 605 H 0.25 0.12 0.07 -0.55 8.34 8.23 2jktA1 PHE 605 HA 0.02 0.20 0.65 -0.75 4.62 4.74 2jktA1 PHE 605 HB2 0.05 0.03 0.12 -0.04 3.15 3.30 2jktA1 PHE 605 HB3 0.02 -0.02 -0.13 -0.04 3.06 2.89 2jktA1 PHE 605 HD2 0.03 0.06 -0.02 -0.04 7.28 7.31 2jktA1 PHE 605 HE2 -0.02 -0.01 -0.06 -0.04 7.38 7.25 2jktA1 PHE 605 HZ -0.12 -0.04 -0.05 -0.04 7.32 7.06 2jktA1 PRO 606 HA 0.04 0.02 0.34 -0.51 4.44 4.33 2jktA1 PRO 606 HB2 0.06 -0.05 0.08 -0.04 2.28 2.32 2jktA1 PRO 606 HB3 0.02 0.02 0.02 -0.04 2.02 2.04 2jktA1 PRO 606 HG2 -0.03 0.00 0.07 -0.04 2.03 2.03 2jktA1 PRO 606 HG3 -0.04 0.08 0.06 -0.04 2.03 2.09 2jktA1 PRO 606 HD2 0.04 0.04 0.18 -0.04 3.68 3.90 2jktA1 PRO 606 HD3 -0.19 0.40 0.30 -0.04 3.65 4.12 2jktA1 GLU 607 H 0.05 0.12 0.13 -0.55 8.60 8.35 2jktA1 GLU 607 HA 0.05 0.06 0.37 -0.75 4.29 4.01 2jktA1 GLU 607 HB2 0.02 -0.06 0.18 -0.04 2.09 2.20 2jktA1 GLU 607 HB3 0.02 0.05 0.10 -0.04 1.99 2.11 2jktA1 GLU 607 HG2 0.04 0.08 0.09 -0.04 2.34 2.51 2jktA1 GLU 607 HG3 0.02 -0.03 0.06 -0.04 2.34 2.34 2jktA1 ARG 608 H 0.05 0.37 0.33 -0.55 8.46 8.66 2jktA1 ARG 608 HA 0.03 -0.04 0.24 -0.75 4.34 3.81 2jktA1 ARG 608 HB2 0.02 -0.03 0.11 -0.04 1.90 1.96 2jktA1 ARG 608 HB3 0.02 -0.01 -0.07 -0.04 1.80 1.70 2jktA1 ARG 608 HG2 0.03 -0.03 0.04 -0.04 1.67 1.67 2jktA1 ARG 608 HG3 0.06 0.14 0.08 -0.04 1.67 1.91 2jktA1 ARG 608 HD2 0.04 0.01 0.01 -0.04 3.22 3.25 2jktA1 ARG 608 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.15 2jktA1 GLU 609 H 0.01 0.12 0.16 -0.55 8.60 8.35 2jktA1 GLU 609 HA 0.01 0.20 1.05 -0.75 4.29 4.79 2jktA1 GLU 609 HB2 0.01 -0.07 0.10 -0.04 2.09 2.09 2jktA1 GLU 609 HB3 0.01 0.20 -0.14 -0.04 1.99 2.01 2jktA1 GLU 609 HG2 0.01 -0.08 -0.02 -0.04 2.34 2.22 2jktA1 GLU 609 HG3 0.01 0.15 -0.30 -0.04 2.34 2.16 2jktA1 SER 610 H 0.00 0.12 0.14 -0.55 8.46 8.17 2jktA1 SER 610 HA 0.00 0.01 0.24 -0.75 4.49 3.99 2jktA1 SER 610 HB2 0.00 -0.02 -0.02 -0.04 3.95 3.87 2jktA1 SER 610 HB3 0.00 0.07 0.02 -0.04 3.93 3.98 2jktA1 SER 611 H 0.00 0.11 0.20 -0.55 8.46 8.23 2jktA1 SER 611 HA 0.00 0.16 0.82 -0.75 4.49 4.72 2jktA1 SER 611 HB2 0.00 0.02 -0.02 -0.04 3.95 3.92 2jktA1 SER 611 HB3 0.00 0.05 0.11 -0.04 3.93 4.05 2jktA1 ILE 612 H 0.00 0.18 0.03 -0.55 8.25 7.91 2jktA1 ILE 612 HA 0.00 0.08 0.50 -0.75 4.18 4.01 2jktA1 ILE 612 HB 0.00 0.01 0.14 -0.04 1.89 2.00 2jktA1 ILE 612 HG12 0.00 0.03 -0.09 -0.04 1.49 1.40 2jktA1 ILE 612 HG13 0.00 -0.01 -0.07 -0.04 1.21 1.10 2jktA1 ILE 612 HG23 0.00 -0.00 -0.22 -0.04 0.93 0.67 2jktA1 ILE 612 HD13 0.00 0.01 -0.01 -0.04 0.88 0.84 2jktA1 LEU 613 H 0.00 0.21 0.21 -0.55 8.37 8.25 2jktA1 LEU 613 HA 0.00 0.09 0.29 -0.75 4.35 3.98 2jktA1 LEU 613 HB2 0.01 -0.00 0.13 -0.04 1.64 1.73 2jktA1 LEU 613 HB3 0.01 -0.00 0.02 -0.04 1.64 1.62 2jktA1 LEU 613 HG 0.01 0.04 0.06 -0.04 1.64 1.70 2jktA1 LEU 613 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 2jktA1 LEU 613 HD23 0.00 -0.01 -0.12 -0.04 0.89 0.72 2jktA1 ALA 614 H 0.00 0.12 -0.20 -0.55 8.40 7.78 2jktA1 ALA 614 HA 0.00 -0.03 0.56 -0.75 4.34 4.12 2jktA1 ALA 614 HB3 0.01 0.07 -0.12 -0.04 1.41 1.32 2jktA1 LYS 615 H 0.00 0.26 0.09 -0.55 8.42 8.21 2jktA1 LYS 615 HA 0.00 0.11 0.73 -0.75 4.32 4.41 2jktA1 LYS 615 HB2 0.00 -0.03 -0.18 -0.04 1.87 1.62 2jktA1 LYS 615 HB3 0.00 -0.03 -0.05 -0.04 1.79 1.67 2jktA1 LYS 615 HG2 0.00 0.16 -0.20 -0.04 1.46 1.38 2jktA1 LYS 615 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 2jktA1 LYS 615 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.58 2jktA1 LYS 615 HD3 0.00 -0.04 -0.09 -0.04 1.68 1.51 2jktA1 LYS 615 HE2 0.00 0.13 -0.04 -0.04 2.99 3.04 2jktA1 LYS 615 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.92 2jktA1 LEU 616 H 0.00 0.09 0.07 -0.55 8.37 7.99 2jktA1 LEU 616 HA 0.00 0.21 0.35 -0.75 4.35 4.16 2jktA1 LEU 616 HB2 0.00 -0.03 0.14 -0.04 1.64 1.71 2jktA1 LEU 616 HB3 0.00 0.00 0.15 -0.04 1.64 1.75 2jktA1 LEU 616 HG 0.00 -0.02 -0.18 -0.04 1.64 1.40 2jktA1 LEU 616 HD13 0.01 0.04 -0.27 -0.04 0.93 0.66 2jktA1 LEU 616 HD23 0.01 0.00 -0.04 -0.04 0.89 0.82 2jktA1 LYS 617 H 0.00 0.46 0.15 -0.55 8.42 8.48 2jktA1 LYS 617 HA 0.00 0.22 1.00 -0.75 4.32 4.79 2jktA1 LYS 617 HB2 0.00 0.01 0.24 -0.04 1.87 2.09 2jktA1 LYS 617 HB3 0.00 -0.03 0.12 -0.04 1.79 1.84 2jktA1 LYS 617 HG2 0.00 0.02 -0.33 -0.04 1.46 1.12 2jktA1 LYS 617 HG3 0.00 0.25 -0.11 -0.04 1.46 1.56 2jktA1 LYS 617 HD2 0.00 -0.04 0.05 -0.04 1.69 1.67 2jktA1 LYS 617 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 2jktA1 LYS 617 HE2 0.00 0.01 -0.07 -0.04 2.99 2.89 2jktA1 LYS 617 HE3 0.00 -0.04 -0.01 -0.04 2.99 2.90 2jktA1 LYS 618 H 0.00 0.19 0.13 -0.55 8.42 8.18 2jktA1 LYS 618 HA 0.00 0.07 0.39 -0.75 4.32 4.03 2jktA1 LYS 618 HB2 0.00 -0.01 0.17 -0.04 1.87 1.99 2jktA1 LYS 618 HB3 0.00 0.02 0.16 -0.04 1.79 1.93 2jktA1 LYS 618 HG2 0.00 0.02 0.12 -0.04 1.46 1.57 2jktA1 LYS 618 HG3 0.00 0.00 0.07 -0.04 1.46 1.49 2jktA1 LYS 618 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 2jktA1 LYS 618 HD3 0.00 -0.01 0.05 -0.04 1.68 1.68 2jktA1 LYS 618 HE2 0.00 0.00 0.04 -0.04 2.99 2.99 2jktA1 LYS 618 HE3 0.00 0.01 0.03 -0.04 2.99 2.99 2jktA1 LYS 619 H 0.00 1.34 0.38 -0.55 8.42 9.59 2jktA1 LYS 619 HA 0.00 0.04 0.22 -0.75 4.32 3.83 2jktA1 LYS 619 HB2 0.00 -0.03 0.16 -0.04 1.87 1.97 2jktA1 LYS 619 HB3 0.00 -0.03 -0.01 -0.04 1.79 1.71 2jktA1 LYS 619 HG2 0.00 0.47 0.19 -0.04 1.46 2.08 2jktA1 LYS 619 HG3 0.00 -0.06 0.11 -0.04 1.46 1.47 2jktA1 LYS 619 HD2 0.00 -0.04 0.00 -0.04 1.69 1.62 2jktA1 LYS 619 HD3 0.00 -0.04 -0.08 -0.04 1.68 1.52 2jktA1 LYS 619 HE2 0.00 0.08 -0.00 -0.04 2.99 3.03 2jktA1 LYS 619 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 2jktA1 LYS 620 H 0.00 0.11 -0.39 -0.55 8.42 7.58 2jktA1 LYS 620 HA 0.01 0.11 0.55 -0.75 4.32 4.23 2jktA1 LYS 620 HB2 0.01 -0.09 -0.01 -0.04 1.87 1.73 2jktA1 LYS 620 HB3 0.01 0.17 -0.22 -0.04 1.79 1.70 2jktA1 LYS 620 HG2 0.00 -0.00 -0.35 -0.04 1.46 1.07 2jktA1 LYS 620 HG3 0.00 -0.03 -0.29 -0.04 1.46 1.11 2jktA1 LYS 620 HD2 0.00 -0.05 -0.08 -0.04 1.69 1.52 2jktA1 LYS 620 HD3 0.00 0.05 -0.10 -0.04 1.68 1.59 2jktA1 LYS 620 HE2 0.00 0.15 -0.01 -0.04 2.99 3.09 2jktA1 LYS 620 HE3 0.00 -0.06 -0.04 -0.04 2.99 2.86 2jktA1 GLY 621 H 0.01 0.14 0.06 -0.55 8.43 8.09 2jktA1 GLY 621 HA2 0.01 0.03 0.17 -0.51 4.01 3.70 2jktA1 GLY 621 HA3 0.01 0.01 0.32 -0.51 4.01 3.83 2jktA1 GLY 622 H 0.01 0.02 -0.03 -0.55 8.43 7.89 2jktA1 GLY 622 HA2 0.01 -0.02 0.20 -0.51 4.01 3.68 2jktA1 GLY 622 HA3 0.00 0.01 0.31 -0.51 4.01 3.82 2jktA1 SER 623 H 0.00 0.21 0.23 -0.55 8.46 8.36 2jktA1 SER 623 HA 0.00 0.26 0.75 -0.75 4.49 4.76 2jktA1 SER 623 HB2 0.00 -0.56 0.19 -0.04 3.95 3.55 2jktA1 SER 623 HB3 0.00 0.23 -0.05 -0.04 3.93 4.07