============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 53 rings ring int. center anis. iso. TYR 7 0.840 -5.769 100.528 8.730 -99.200 -91.000 TRP 19 1.040 -17.123 93.989 3.321 -99.200 -91.000 TRP6 19 1.020 -18.000 93.334 5.422 -99.200 -91.000 TYR 24 0.840 -21.555 95.463 9.360 -99.200 -91.000 PHE 31 1.000 -5.503 99.771 19.157 -99.200 -91.000 PHE 65 1.000 4.232 91.676 22.552 -99.200 -91.000 PHE 69 1.000 -0.804 91.321 27.231 -99.200 -91.000 PHE 71 1.000 10.164 90.704 30.576 -99.200 -91.000 TYR 80 0.840 0.810 74.599 19.919 -99.200 -91.000 TYR 83 0.840 11.387 71.830 17.376 -99.200 -91.000 TYR 84 0.840 4.375 80.039 17.584 -99.200 -91.000 HIS 98 0.900 -4.392 98.926 24.885 -99.200 -91.000 HIS 113 0.900 -11.066 89.161 13.987 -99.200 -91.000 PHE 125 1.000 -7.003 90.082 16.778 -99.200 -91.000 TYR 130 0.840 -17.611 86.841 21.649 -99.200 -91.000 TRP 142 1.040 -9.759 88.189 5.822 -99.200 -91.000 TRP6 142 1.020 -8.934 87.187 3.844 -99.200 -91.000 TRP 145 1.040 -14.305 89.091 2.641 -99.200 -91.000 TRP6 145 1.020 -12.660 90.635 3.359 -99.200 -91.000 PHE 147 1.000 -14.395 91.804 -1.233 -99.200 -91.000 TYR 156 0.840 -14.598 96.566 -1.883 -99.200 -91.000 HIS 160 0.900 -14.413 100.815 -2.823 -99.200 -91.000 TYR 167 0.840 7.591 85.284 2.424 -99.200 -91.000 HIS 175 0.900 6.631 85.709 16.076 -99.200 -91.000 TYR 178 0.840 9.426 85.498 7.894 -99.200 -91.000 TRP 187 1.040 10.830 67.132 -0.011 -99.200 -91.000 TRP6 187 1.020 11.838 65.708 1.595 -99.200 -91.000 PHE 195 1.000 14.471 82.606 8.348 -99.200 -91.000 TYR 210 0.840 32.339 83.822 25.335 -99.200 -91.000 PHE 215 1.000 16.403 85.489 33.026 -99.200 -91.000 PHE 216 1.000 14.823 91.371 41.970 -99.200 -91.000 HIS 244 0.900 26.869 86.486 16.898 -99.200 -91.000 PHE 256 1.000 -8.845 75.946 20.115 -99.200 -91.000 TYR 265 0.840 6.226 80.292 13.769 -99.200 -91.000 TYR 274 0.840 13.217 77.469 26.321 -99.200 -91.000 HIS 275 0.900 18.252 77.575 24.589 -99.200 -91.000 HIS 291 0.900 12.879 66.476 37.725 -99.200 -91.000 TYR 300 0.840 1.329 80.015 30.471 -99.200 -91.000 TYR 305 0.840 -1.042 77.317 18.130 -99.200 -91.000 TYR 306 0.840 -5.448 74.716 21.567 -99.200 -91.000 PHE 308 1.000 -9.474 78.634 25.311 -99.200 -91.000 TRP 309 1.040 -3.000 86.880 28.391 -99.200 -91.000 TRP6 309 1.020 -1.023 85.682 28.915 -99.200 -91.000 TYR 310 0.840 -6.657 89.540 29.036 -99.200 -91.000 TYR 320 0.840 3.526 74.963 39.701 -99.200 -91.000 PHE 321 1.000 3.483 77.304 34.416 -99.200 -91.000 HIS 323 0.900 5.209 79.579 45.279 -99.200 -91.000 TYR 337 0.840 30.938 80.266 15.491 -99.200 -91.000 TYR 342 0.840 27.018 76.307 20.830 -99.200 -91.000 TYR 353 0.840 27.705 73.082 41.783 -99.200 -91.000 PHE 360 1.000 34.387 61.542 43.622 -99.200 -91.000 TYR 362 0.840 25.911 61.771 49.033 -99.200 -91.000 PHE 370 1.000 17.755 57.257 46.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j1zC1 MET 1 HA 0.01 -0.05 0.23 -0.75 4.52 3.96 1j1zC1 MET 1 HB2 0.02 -0.05 0.06 -0.04 2.15 2.14 1j1zC1 MET 1 HB3 0.04 0.03 0.04 -0.04 2.03 2.10 1j1zC1 MET 1 HG2 0.05 0.03 -0.12 -0.04 2.63 2.55 1j1zC1 MET 1 HG3 0.01 -0.00 -0.53 -0.04 2.56 1.99 1j1zC1 MET 1 HE3 0.02 -0.01 -0.08 -0.04 2.10 2.00 1j1zC1 LYS 2 H 0.00 0.10 0.18 -0.55 8.42 8.16 1j1zC1 LYS 2 HA -0.00 0.34 0.87 -0.75 4.32 4.78 1j1zC1 LYS 2 HB2 -0.00 -0.06 0.19 -0.04 1.87 1.96 1j1zC1 LYS 2 HB3 -0.00 -0.02 -0.00 -0.04 1.79 1.72 1j1zC1 LYS 2 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 1j1zC1 LYS 2 HG3 0.00 -0.06 0.01 -0.04 1.46 1.37 1j1zC1 LYS 2 HD2 0.00 0.18 -0.15 -0.04 1.69 1.68 1j1zC1 LYS 2 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.57 1j1zC1 LYS 2 HE2 0.00 -0.08 -0.01 -0.04 2.99 2.86 1j1zC1 LYS 2 HE3 0.00 -0.05 -0.00 -0.04 2.99 2.90 1j1zC1 ILE 3 H -0.01 0.55 0.22 -0.55 8.25 8.46 1j1zC1 ILE 3 HA -0.04 0.25 0.83 -0.75 4.18 4.46 1j1zC1 ILE 3 HB -0.05 -0.03 -0.10 -0.04 1.89 1.67 1j1zC1 ILE 3 HG12 -0.11 -0.01 -0.26 -0.04 1.49 1.07 1j1zC1 ILE 3 HG13 -0.06 0.08 -0.63 -0.04 1.21 0.56 1j1zC1 ILE 3 HG23 -0.08 -0.03 -0.44 -0.04 0.93 0.33 1j1zC1 ILE 3 HD13 -0.27 0.00 -0.20 -0.04 0.88 0.37 1j1zC1 VAL 4 H -0.01 0.60 0.27 -0.55 8.24 8.55 1j1zC1 VAL 4 HA 0.02 0.21 0.87 -0.75 4.13 4.49 1j1zC1 VAL 4 HB 0.00 -0.01 0.21 -0.04 2.12 2.28 1j1zC1 VAL 4 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.82 1j1zC1 VAL 4 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 1j1zC1 LEU 5 H 0.06 0.87 0.34 -0.55 8.37 9.10 1j1zC1 LEU 5 HA 0.04 0.18 1.07 -0.75 4.35 4.89 1j1zC1 LEU 5 HB2 0.03 0.04 -0.18 -0.04 1.64 1.48 1j1zC1 LEU 5 HB3 0.05 0.02 -0.02 -0.04 1.64 1.64 1j1zC1 LEU 5 HG 0.14 -0.06 -0.79 -0.04 1.64 0.88 1j1zC1 LEU 5 HD13 0.04 0.01 -0.26 -0.04 0.93 0.68 1j1zC1 LEU 5 HD23 0.07 0.01 -0.17 -0.04 0.89 0.76 1j1zC1 ALA 6 H 0.05 0.64 0.31 -0.55 8.40 8.84 1j1zC1 ALA 6 HA 0.20 0.15 0.65 -0.75 4.34 4.58 1j1zC1 ALA 6 HB3 0.02 -0.04 0.20 -0.04 1.41 1.54 1j1zC1 TYR 7 H 0.12 0.69 0.35 -0.55 8.29 8.90 1j1zC1 TYR 7 HA -0.01 0.03 0.84 -0.75 4.56 4.67 1j1zC1 TYR 7 HB2 0.02 0.07 -0.09 -0.04 3.06 3.02 1j1zC1 TYR 7 HB3 -0.01 -0.03 -0.01 -0.04 2.98 2.89 1j1zC1 TYR 7 HD2 0.01 0.02 -0.22 -0.04 7.15 6.92 1j1zC1 TYR 7 HE2 0.02 0.17 -0.39 -0.04 6.85 6.60 1j1zC1 SER 8 H -0.23 0.09 0.12 -0.55 8.46 7.89 1j1zC1 SER 8 HA -0.24 0.14 0.59 -0.75 4.49 4.22 1j1zC1 SER 8 HB2 -0.15 0.04 0.06 -0.04 3.95 3.86 1j1zC1 SER 8 HB3 -0.12 0.05 0.09 -0.04 3.93 3.91 1j1zC1 GLY 9 H -0.83 0.02 -0.00 -0.55 8.43 7.07 1j1zC1 GLY 9 HA2 -0.85 0.13 0.19 -0.51 4.01 2.98 1j1zC1 GLY 9 HA3 -0.33 0.18 0.85 -0.51 4.01 4.20 1j1zC1 GLY 10 H -0.20 -0.11 -0.03 -0.55 8.43 7.54 1j1zC1 GLY 10 HA2 -0.04 0.23 0.44 -0.51 4.01 4.13 1j1zC1 GLY 10 HA3 -0.04 -0.03 0.32 -0.51 4.01 3.75 1j1zC1 LEU 11 H 0.02 0.15 0.15 -0.55 8.37 8.14 1j1zC1 LEU 11 HA 0.04 0.25 0.42 -0.75 4.35 4.31 1j1zC1 LEU 11 HB2 0.01 0.11 0.17 -0.04 1.64 1.89 1j1zC1 LEU 11 HB3 0.03 -0.16 0.22 -0.04 1.64 1.69 1j1zC1 LEU 11 HG -0.00 -0.05 -0.23 -0.04 1.64 1.32 1j1zC1 LEU 11 HD13 -0.00 0.06 0.04 -0.04 0.93 0.99 1j1zC1 LEU 11 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 1j1zC1 ASP 12 H 0.09 0.11 0.04 -0.55 8.40 8.09 1j1zC1 ASP 12 HA 0.11 0.12 0.34 -0.75 4.63 4.45 1j1zC1 ASP 12 HB2 0.22 -0.08 0.10 -0.04 2.71 2.91 1j1zC1 ASP 12 HB3 0.47 0.07 -0.01 -0.04 2.70 3.19 1j1zC1 THR 13 H 0.11 0.01 -0.35 -0.55 8.28 7.51 1j1zC1 THR 13 HA 0.20 0.11 0.47 -0.75 4.39 4.42 1j1zC1 THR 13 HB 0.23 0.08 0.08 -0.04 4.32 4.67 1j1zC1 THR 13 HG23 0.07 -0.00 0.06 -0.04 1.22 1.31 1j1zC1 SER 14 H 0.19 0.46 -0.27 -0.55 8.46 8.28 1j1zC1 SER 14 HA 0.30 0.07 0.49 -0.75 4.49 4.60 1j1zC1 SER 14 HB2 0.12 0.09 0.16 -0.04 3.95 4.29 1j1zC1 SER 14 HB3 0.12 0.07 0.02 -0.04 3.93 4.10 1j1zC1 ILE 15 H 0.11 0.46 -0.05 -0.55 8.25 8.21 1j1zC1 ILE 15 HA 0.10 0.13 0.37 -0.75 4.18 4.03 1j1zC1 ILE 15 HB -0.02 0.11 0.15 -0.04 1.89 2.09 1j1zC1 ILE 15 HG12 -0.00 0.07 -0.01 -0.04 1.49 1.51 1j1zC1 ILE 15 HG13 0.00 0.12 -0.00 -0.04 1.21 1.29 1j1zC1 ILE 15 HG23 -0.30 -0.02 -0.17 -0.04 0.93 0.41 1j1zC1 ILE 15 HD13 -0.23 -0.04 -0.10 -0.04 0.88 0.47 1j1zC1 ILE 16 H 0.20 0.40 -0.17 -0.55 8.25 8.14 1j1zC1 ILE 16 HA 0.39 -0.02 0.30 -0.75 4.18 4.10 1j1zC1 ILE 16 HB 0.19 0.05 0.07 -0.04 1.89 2.16 1j1zC1 ILE 16 HG12 0.08 -0.05 -0.02 -0.04 1.49 1.47 1j1zC1 ILE 16 HG13 0.34 0.18 0.05 -0.04 1.21 1.74 1j1zC1 ILE 16 HG23 0.09 -0.00 -0.24 -0.04 0.93 0.74 1j1zC1 ILE 16 HD13 0.07 -0.02 -0.07 -0.04 0.88 0.82 1j1zC1 LEU 17 H 0.15 0.32 -0.53 -0.55 8.37 7.77 1j1zC1 LEU 17 HA 0.07 -0.03 0.27 -0.75 4.35 3.91 1j1zC1 LEU 17 HB2 -0.08 -0.02 0.10 -0.04 1.64 1.59 1j1zC1 LEU 17 HB3 -0.03 0.25 0.09 -0.04 1.64 1.90 1j1zC1 LEU 17 HG -0.10 -0.08 -0.09 -0.04 1.64 1.33 1j1zC1 LEU 17 HD13 -0.49 -0.03 -0.08 -0.04 0.93 0.30 1j1zC1 LEU 17 HD23 -0.06 0.03 -0.46 -0.04 0.89 0.36 1j1zC1 LYS 18 H 0.11 0.42 -0.14 -0.55 8.42 8.26 1j1zC1 LYS 18 HA 0.02 0.13 0.48 -0.75 4.32 4.19 1j1zC1 LYS 18 HB2 0.10 0.05 0.24 -0.04 1.87 2.22 1j1zC1 LYS 18 HB3 -0.20 -0.06 0.01 -0.04 1.79 1.50 1j1zC1 LYS 18 HG2 -0.02 0.06 0.09 -0.04 1.46 1.54 1j1zC1 LYS 18 HG3 -0.13 -0.05 0.05 -0.04 1.46 1.28 1j1zC1 LYS 18 HD2 -0.28 -0.09 0.07 -0.04 1.69 1.35 1j1zC1 LYS 18 HD3 -0.05 0.01 0.12 -0.04 1.68 1.72 1j1zC1 LYS 18 HE2 -0.00 0.17 0.13 -0.04 2.99 3.25 1j1zC1 LYS 18 HE3 0.03 -0.02 0.05 -0.04 2.99 3.02 1j1zC1 TRP 19 H 0.41 0.72 0.03 -0.55 7.97 8.58 1j1zC1 TRP 19 HA 0.20 -0.02 0.37 -0.75 4.62 4.41 1j1zC1 TRP 19 HB2 0.14 0.00 0.04 -0.04 3.23 3.38 1j1zC1 TRP 19 HB3 0.22 0.10 0.09 -0.04 3.23 3.60 1j1zC1 TRP 19 HD1 -0.19 0.00 0.01 -0.04 7.22 7.01 1j1zC1 TRP 19 HE1 -0.12 -0.06 0.03 -0.04 10.20 10.01 1j1zC1 TRP 19 HE3 0.14 0.12 -0.27 -0.04 7.59 7.54 1j1zC1 TRP 19 HZ2 0.08 0.14 -0.24 -0.04 7.44 7.38 1j1zC1 TRP 19 HZ3 0.16 0.01 -0.14 -0.04 7.13 7.12 1j1zC1 TRP 19 HH2 0.21 0.04 -0.15 -0.04 7.19 7.25 1j1zC1 LEU 20 H 0.35 0.58 -0.40 -0.55 8.37 8.36 1j1zC1 LEU 20 HA 0.14 -0.05 0.41 -0.75 4.35 4.09 1j1zC1 LEU 20 HB2 0.12 0.18 0.03 -0.04 1.64 1.93 1j1zC1 LEU 20 HB3 0.03 -0.02 -0.13 -0.04 1.64 1.48 1j1zC1 LEU 20 HG 0.40 0.09 -0.06 -0.04 1.64 2.03 1j1zC1 LEU 20 HD13 0.05 -0.03 -0.21 -0.04 0.93 0.69 1j1zC1 LEU 20 HD23 0.12 -0.02 -0.12 -0.04 0.89 0.83 1j1zC1 LYS 21 H 0.07 0.45 -0.08 -0.55 8.42 8.30 1j1zC1 LYS 21 HA 0.02 0.15 0.56 -0.75 4.32 4.29 1j1zC1 LYS 21 HB2 0.02 0.05 0.28 -0.04 1.87 2.18 1j1zC1 LYS 21 HB3 0.01 -0.03 0.07 -0.04 1.79 1.80 1j1zC1 LYS 21 HG2 0.01 -0.02 0.09 -0.04 1.46 1.50 1j1zC1 LYS 21 HG3 -0.00 0.03 0.06 -0.04 1.46 1.51 1j1zC1 LYS 21 HD2 0.00 0.50 0.25 -0.04 1.69 2.40 1j1zC1 LYS 21 HD3 -0.01 -0.21 0.19 -0.04 1.68 1.61 1j1zC1 LYS 21 HE2 0.00 -0.05 0.05 -0.04 2.99 2.95 1j1zC1 LYS 21 HE3 -0.00 -0.09 0.08 -0.04 2.99 2.94 1j1zC1 GLU 22 H 0.00 0.71 0.00 -0.55 8.60 8.77 1j1zC1 GLU 22 HA -0.03 0.07 0.40 -0.75 4.29 3.98 1j1zC1 GLU 22 HB2 0.04 0.05 0.07 -0.04 2.09 2.20 1j1zC1 GLU 22 HB3 -0.03 -0.09 0.13 -0.04 1.99 1.96 1j1zC1 GLU 22 HG2 0.00 -0.03 -0.12 -0.04 2.34 2.15 1j1zC1 GLU 22 HG3 0.02 0.01 0.00 -0.04 2.34 2.34 1j1zC1 THR 23 H -0.38 0.62 0.14 -0.55 8.28 8.11 1j1zC1 THR 23 HA -0.37 -0.02 0.38 -0.75 4.39 3.62 1j1zC1 THR 23 HB -0.98 0.01 0.14 -0.04 4.32 3.45 1j1zC1 THR 23 HG23 -0.84 -0.02 -0.14 -0.04 1.22 0.18 1j1zC1 TYR 24 H 0.03 0.22 -0.14 -0.55 8.29 7.84 1j1zC1 TYR 24 HA -0.13 0.10 0.63 -0.75 4.56 4.40 1j1zC1 TYR 24 HB2 -0.08 0.21 0.06 -0.04 3.06 3.21 1j1zC1 TYR 24 HB3 -0.06 0.01 -0.01 -0.04 2.98 2.88 1j1zC1 TYR 24 HD2 -0.20 0.03 -0.03 -0.04 7.15 6.90 1j1zC1 TYR 24 HE2 0.03 -0.04 -0.09 -0.04 6.85 6.70 1j1zC1 ARG 25 H -0.02 0.19 -0.52 -0.55 8.46 7.55 1j1zC1 ARG 25 HA -0.01 0.29 0.46 -0.75 4.34 4.34 1j1zC1 ARG 25 HB2 -0.04 -0.00 -0.15 -0.04 1.90 1.67 1j1zC1 ARG 25 HB3 -0.01 0.06 0.18 -0.04 1.80 1.99 1j1zC1 ARG 25 HG2 -0.01 -0.03 0.14 -0.04 1.67 1.74 1j1zC1 ARG 25 HG3 -0.02 -0.01 0.09 -0.04 1.67 1.70 1j1zC1 ARG 25 HD2 -0.02 -0.08 0.03 -0.04 3.22 3.12 1j1zC1 ARG 25 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 1j1zC1 ALA 26 H 0.04 0.12 -0.11 -0.55 8.40 7.91 1j1zC1 ALA 26 HA 0.02 0.30 0.90 -0.75 4.34 4.81 1j1zC1 ALA 26 HB3 0.03 0.08 -0.09 -0.04 1.41 1.39 1j1zC1 GLU 27 H 0.01 0.53 0.16 -0.55 8.60 8.76 1j1zC1 GLU 27 HA -0.00 0.07 0.66 -0.75 4.29 4.26 1j1zC1 GLU 27 HB2 0.00 0.03 0.07 -0.04 2.09 2.15 1j1zC1 GLU 27 HB3 0.00 0.05 0.10 -0.04 1.99 2.10 1j1zC1 GLU 27 HG2 -0.00 -0.10 -0.15 -0.04 2.34 2.05 1j1zC1 GLU 27 HG3 -0.00 -0.02 -0.11 -0.04 2.34 2.16 1j1zC1 VAL 28 H -0.01 0.25 0.20 -0.55 8.24 8.13 1j1zC1 VAL 28 HA -0.01 0.21 0.80 -0.75 4.13 4.37 1j1zC1 VAL 28 HB -0.02 -0.01 0.12 -0.04 2.12 2.17 1j1zC1 VAL 28 HG13 -0.02 -0.03 -0.28 -0.04 0.97 0.60 1j1zC1 VAL 28 HG23 0.00 0.08 -0.15 -0.04 0.95 0.85 1j1zC1 ILE 29 H 0.00 0.77 0.36 -0.55 8.25 8.83 1j1zC1 ILE 29 HA 0.01 0.15 0.83 -0.75 4.18 4.42 1j1zC1 ILE 29 HB 0.02 -0.10 0.12 -0.04 1.89 1.89 1j1zC1 ILE 29 HG12 0.00 0.07 -0.10 -0.04 1.49 1.43 1j1zC1 ILE 29 HG13 0.00 0.01 -0.11 -0.04 1.21 1.08 1j1zC1 ILE 29 HG23 0.03 0.00 -0.18 -0.04 0.93 0.74 1j1zC1 ILE 29 HD13 0.01 0.01 -0.25 -0.04 0.88 0.61 1j1zC1 ALA 30 H 0.01 0.75 0.33 -0.55 8.40 8.95 1j1zC1 ALA 30 HA 0.07 0.10 0.75 -0.75 4.34 4.50 1j1zC1 ALA 30 HB3 -0.04 -0.02 0.11 -0.04 1.41 1.42 1j1zC1 PHE 31 H 0.22 0.37 0.37 -0.55 8.34 8.75 1j1zC1 PHE 31 HA 0.05 0.23 1.02 -0.75 4.62 5.17 1j1zC1 PHE 31 HB2 0.04 0.06 -0.14 -0.04 3.15 3.07 1j1zC1 PHE 31 HB3 0.05 0.05 0.06 -0.04 3.06 3.19 1j1zC1 PHE 31 HD2 0.04 0.03 -0.10 -0.04 7.28 7.22 1j1zC1 PHE 31 HE2 -0.00 -0.01 -0.11 -0.04 7.38 7.21 1j1zC1 PHE 31 HZ -0.18 -0.06 -0.12 -0.04 7.32 6.91 1j1zC1 THR 32 H -0.09 0.91 0.42 -0.55 8.28 8.97 1j1zC1 THR 32 HA -0.38 0.23 1.06 -0.75 4.39 4.55 1j1zC1 THR 32 HB -0.09 -0.07 0.14 -0.04 4.32 4.26 1j1zC1 THR 32 HG23 -0.17 -0.03 0.00 -0.04 1.22 0.98 1j1zC1 ALA 33 H -0.46 0.21 0.18 -0.55 8.40 7.79 1j1zC1 ALA 33 HA -0.30 0.19 1.10 -0.75 4.34 4.57 1j1zC1 ALA 33 HB3 -0.36 0.01 -0.02 -0.04 1.41 1.01 1j1zC1 ASP 34 H -0.12 0.83 0.43 -0.55 8.40 9.00 1j1zC1 ASP 34 HA -0.12 0.12 0.95 -0.75 4.63 4.83 1j1zC1 ASP 34 HB2 -0.07 0.06 0.13 -0.04 2.71 2.80 1j1zC1 ASP 34 HB3 -0.06 -0.07 0.40 -0.04 2.70 2.94 1j1zC1 ILE 35 H -0.15 0.23 0.15 -0.55 8.25 7.92 1j1zC1 ILE 35 HA -0.14 0.14 0.76 -0.75 4.18 4.20 1j1zC1 ILE 35 HB -0.79 0.01 0.19 -0.04 1.89 1.26 1j1zC1 ILE 35 HG12 -0.25 0.07 0.01 -0.04 1.49 1.27 1j1zC1 ILE 35 HG13 -0.26 -0.03 -0.04 -0.04 1.21 0.84 1j1zC1 ILE 35 HG23 -0.36 0.02 -0.25 -0.04 0.93 0.29 1j1zC1 ILE 35 HD13 -0.44 0.03 -0.02 -0.04 0.88 0.40 1j1zC1 GLY 36 H -0.06 0.05 0.01 -0.55 8.43 7.89 1j1zC1 GLY 36 HA2 -0.01 0.06 0.32 -0.51 4.01 3.87 1j1zC1 GLY 36 HA3 0.02 0.16 0.58 -0.51 4.01 4.26 1j1zC1 GLN 37 H -0.07 -0.05 0.04 -0.55 8.47 7.84 1j1zC1 GLN 37 HA -0.04 0.18 0.07 -0.75 4.36 3.82 1j1zC1 GLN 37 HB2 -0.07 -0.04 -0.10 -0.04 2.15 1.90 1j1zC1 GLN 37 HB3 -0.07 0.06 0.09 -0.04 2.02 2.06 1j1zC1 GLN 37 HG2 -0.11 0.06 0.11 -0.04 2.40 2.41 1j1zC1 GLN 37 HG3 -0.11 0.09 0.09 -0.04 2.39 2.42 1j1zC1 GLN 37 HE21 -0.12 -0.05 0.18 -0.04 6.97 6.95 1j1zC1 GLN 37 HE22 -0.12 0.09 0.09 -0.04 7.69 7.70 1j1zC1 GLY 38 H -0.02 -0.18 -0.48 -0.55 8.43 7.20 1j1zC1 GLY 38 HA2 -0.01 -0.02 0.20 -0.51 4.01 3.68 1j1zC1 GLY 38 HA3 -0.00 0.20 0.39 -0.51 4.01 4.09 1j1zC1 GLU 39 H -0.03 0.07 0.05 -0.55 8.60 8.15 1j1zC1 GLU 39 HA -0.02 0.19 0.53 -0.75 4.29 4.24 1j1zC1 GLU 39 HB2 -0.05 -0.11 -0.20 -0.04 2.09 1.69 1j1zC1 GLU 39 HB3 -0.04 0.02 -0.06 -0.04 1.99 1.88 1j1zC1 GLU 39 HG2 -0.03 0.23 -0.12 -0.04 2.34 2.38 1j1zC1 GLU 39 HG3 -0.04 -0.06 -1.29 -0.04 2.34 0.91 1j1zC1 GLU 40 H -0.02 0.28 0.08 -0.55 8.60 8.39 1j1zC1 GLU 40 HA -0.02 0.11 0.61 -0.75 4.29 4.24 1j1zC1 GLU 40 HB2 -0.01 0.13 0.11 -0.04 2.09 2.29 1j1zC1 GLU 40 HB3 -0.01 0.06 0.25 -0.04 1.99 2.24 1j1zC1 GLU 40 HG2 -0.00 0.16 0.03 -0.04 2.34 2.49 1j1zC1 GLU 40 HG3 -0.00 -0.39 -0.02 -0.04 2.34 1.89 1j1zC1 VAL 41 H -0.03 0.31 0.21 -0.55 8.24 8.17 1j1zC1 VAL 41 HA -0.05 0.11 0.29 -0.75 4.13 3.72 1j1zC1 VAL 41 HB -0.07 0.07 -0.04 -0.04 2.12 2.05 1j1zC1 VAL 41 HG13 -0.09 0.03 -0.06 -0.04 0.97 0.82 1j1zC1 VAL 41 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.77 1j1zC1 GLU 42 H -0.01 0.01 -0.58 -0.55 8.60 7.47 1j1zC1 GLU 42 HA 0.01 0.14 0.40 -0.75 4.29 4.08 1j1zC1 GLU 42 HB2 0.00 -0.04 0.03 -0.04 2.09 2.04 1j1zC1 GLU 42 HB3 0.00 0.03 -0.05 -0.04 1.99 1.93 1j1zC1 GLU 42 HG2 0.01 0.04 -0.01 -0.04 2.34 2.34 1j1zC1 GLU 42 HG3 0.01 0.03 -0.00 -0.04 2.34 2.34 1j1zC1 GLU 43 H -0.00 0.46 -0.17 -0.55 8.60 8.35 1j1zC1 GLU 43 HA 0.02 0.12 0.49 -0.75 4.29 4.17 1j1zC1 GLU 43 HB2 -0.00 0.02 0.15 -0.04 2.09 2.21 1j1zC1 GLU 43 HB3 0.01 0.05 0.04 -0.04 1.99 2.05 1j1zC1 GLU 43 HG2 0.00 0.00 0.01 -0.04 2.34 2.32 1j1zC1 GLU 43 HG3 -0.00 -0.08 0.15 -0.04 2.34 2.37 1j1zC1 ALA 44 H -0.01 0.23 -0.05 -0.55 8.40 8.03 1j1zC1 ALA 44 HA 0.04 0.08 0.32 -0.75 4.34 4.02 1j1zC1 ALA 44 HB3 -0.09 0.02 0.03 -0.04 1.41 1.32 1j1zC1 ARG 45 H 0.04 0.42 -0.53 -0.55 8.46 7.84 1j1zC1 ARG 45 HA 0.12 -0.01 0.24 -0.75 4.34 3.93 1j1zC1 ARG 45 HB2 0.04 0.04 0.01 -0.04 1.90 1.95 1j1zC1 ARG 45 HB3 0.03 0.19 0.09 -0.04 1.80 2.07 1j1zC1 ARG 45 HG2 0.04 0.03 -0.24 -0.04 1.67 1.45 1j1zC1 ARG 45 HG3 0.06 -0.09 -0.26 -0.04 1.67 1.33 1j1zC1 ARG 45 HD2 0.04 -0.12 -0.12 -0.04 3.22 2.97 1j1zC1 ARG 45 HD3 0.03 -0.02 -0.03 -0.04 3.22 3.16 1j1zC1 GLU 46 H 0.04 0.40 -0.19 -0.55 8.60 8.31 1j1zC1 GLU 46 HA 0.03 0.04 0.53 -0.75 4.29 4.14 1j1zC1 GLU 46 HB2 0.03 0.04 0.18 -0.04 2.09 2.30 1j1zC1 GLU 46 HB3 0.02 -0.02 0.07 -0.04 1.99 2.02 1j1zC1 GLU 46 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 1j1zC1 GLU 46 HG3 0.02 0.31 0.16 -0.04 2.34 2.80 1j1zC1 LYS 47 H 0.08 0.71 -0.08 -0.55 8.42 8.58 1j1zC1 LYS 47 HA 0.05 0.04 0.43 -0.75 4.32 4.09 1j1zC1 LYS 47 HB2 0.07 -0.06 0.05 -0.04 1.87 1.89 1j1zC1 LYS 47 HB3 0.15 0.06 0.09 -0.04 1.79 2.06 1j1zC1 LYS 47 HG2 0.17 -0.01 -0.05 -0.04 1.46 1.53 1j1zC1 LYS 47 HG3 0.07 0.00 0.11 -0.04 1.46 1.61 1j1zC1 LYS 47 HD2 0.05 -0.07 0.00 -0.04 1.69 1.63 1j1zC1 LYS 47 HD3 0.09 0.07 0.04 -0.04 1.68 1.84 1j1zC1 LYS 47 HE2 0.12 -0.03 -0.04 -0.04 2.99 3.00 1j1zC1 LYS 47 HE3 0.06 0.00 0.01 -0.04 2.99 3.02 1j1zC1 ALA 48 H 0.09 0.27 -0.68 -0.55 8.40 7.54 1j1zC1 ALA 48 HA -0.28 0.06 0.48 -0.75 4.34 3.84 1j1zC1 ALA 48 HB3 -0.13 0.03 0.04 -0.04 1.41 1.31 1j1zC1 LEU 49 H -0.01 0.43 0.06 -0.55 8.37 8.31 1j1zC1 LEU 49 HA -0.03 0.15 0.38 -0.75 4.35 4.10 1j1zC1 LEU 49 HB2 0.01 0.01 0.18 -0.04 1.64 1.79 1j1zC1 LEU 49 HB3 -0.00 0.04 -0.02 -0.04 1.64 1.61 1j1zC1 LEU 49 HG 0.00 -0.07 -0.01 -0.04 1.64 1.53 1j1zC1 LEU 49 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 1j1zC1 LEU 49 HD23 -0.00 0.05 -0.10 -0.04 0.89 0.79 1j1zC1 ARG 50 H 0.00 0.41 -0.40 -0.55 8.46 7.92 1j1zC1 ARG 50 HA 0.00 0.02 0.37 -0.75 4.34 3.97 1j1zC1 ARG 50 HB2 0.01 0.13 0.14 -0.04 1.90 2.14 1j1zC1 ARG 50 HB3 0.02 -0.01 0.15 -0.04 1.80 1.91 1j1zC1 ARG 50 HG2 0.01 0.08 -0.10 -0.04 1.67 1.62 1j1zC1 ARG 50 HG3 0.01 -0.03 0.02 -0.04 1.67 1.62 1j1zC1 ARG 50 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 1j1zC1 ARG 50 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1j1zC1 THR 51 H -0.01 0.45 -0.06 -0.55 8.28 8.11 1j1zC1 THR 51 HA -0.00 0.02 0.31 -0.75 4.39 3.96 1j1zC1 THR 51 HB -0.09 -0.02 0.14 -0.04 4.32 4.31 1j1zC1 THR 51 HG23 -0.01 -0.03 0.04 -0.04 1.22 1.18 1j1zC1 GLY 52 H -0.04 0.19 -0.95 -0.55 8.43 7.09 1j1zC1 GLY 52 HA2 -0.02 0.05 0.26 -0.51 4.01 3.79 1j1zC1 GLY 52 HA3 -0.02 0.12 1.00 -0.51 4.01 4.60 1j1zC1 ALA 53 H -0.07 0.36 0.02 -0.55 8.40 8.18 1j1zC1 ALA 53 HA -0.05 0.07 0.55 -0.75 4.34 4.16 1j1zC1 ALA 53 HB3 -0.08 -0.01 -0.13 -0.04 1.41 1.15 1j1zC1 SER 54 H -0.02 0.35 0.34 -0.55 8.46 8.59 1j1zC1 SER 54 HA -0.01 0.10 0.49 -0.75 4.49 4.32 1j1zC1 SER 54 HB2 -0.00 -0.03 0.12 -0.04 3.95 4.00 1j1zC1 SER 54 HB3 -0.00 0.00 0.15 -0.04 3.93 4.04 1j1zC1 LYS 55 H -0.01 0.21 -0.25 -0.55 8.42 7.82 1j1zC1 LYS 55 HA 0.01 0.07 0.39 -0.75 4.32 4.04 1j1zC1 LYS 55 HB2 0.01 0.23 -0.21 -0.04 1.87 1.86 1j1zC1 LYS 55 HB3 0.01 -0.08 -0.10 -0.04 1.79 1.58 1j1zC1 LYS 55 HG2 0.03 -0.06 -0.09 -0.04 1.46 1.30 1j1zC1 LYS 55 HG3 0.02 0.03 0.10 -0.04 1.46 1.56 1j1zC1 LYS 55 HD2 0.01 0.06 -0.04 -0.04 1.69 1.68 1j1zC1 LYS 55 HD3 0.02 -0.03 -0.10 -0.04 1.68 1.52 1j1zC1 LYS 55 HE2 0.03 -0.04 -0.07 -0.04 2.99 2.87 1j1zC1 LYS 55 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1j1zC1 ALA 56 H 0.03 0.28 0.15 -0.55 8.40 8.31 1j1zC1 ALA 56 HA 0.05 0.17 0.91 -0.75 4.34 4.72 1j1zC1 ALA 56 HB3 0.03 -0.02 -0.00 -0.04 1.41 1.38 1j1zC1 ILE 57 H 0.14 0.67 0.24 -0.55 8.25 8.75 1j1zC1 ILE 57 HA 0.09 0.16 0.97 -0.75 4.18 4.65 1j1zC1 ILE 57 HB 0.26 0.01 0.15 -0.04 1.89 2.27 1j1zC1 ILE 57 HG12 0.06 0.05 -0.11 -0.04 1.49 1.45 1j1zC1 ILE 57 HG13 0.08 -0.04 -0.32 -0.04 1.21 0.89 1j1zC1 ILE 57 HG23 0.15 -0.01 -0.13 -0.04 0.93 0.89 1j1zC1 ILE 57 HD13 0.03 0.01 -0.09 -0.04 0.88 0.79 1j1zC1 ALA 58 H 0.08 0.30 0.20 -0.55 8.40 8.44 1j1zC1 ALA 58 HA -0.00 0.42 1.00 -0.75 4.34 5.01 1j1zC1 ALA 58 HB3 0.01 -0.02 -0.07 -0.04 1.41 1.29 1j1zC1 LEU 59 H -0.02 0.43 0.34 -0.55 8.37 8.58 1j1zC1 LEU 59 HA 0.04 0.20 0.94 -0.75 4.35 4.78 1j1zC1 LEU 59 HB2 0.08 -0.07 0.00 -0.04 1.64 1.62 1j1zC1 LEU 59 HB3 0.03 0.05 -0.00 -0.04 1.64 1.68 1j1zC1 LEU 59 HG 0.34 -0.04 -0.45 -0.04 1.64 1.45 1j1zC1 LEU 59 HD13 0.09 0.01 -0.10 -0.04 0.93 0.89 1j1zC1 LEU 59 HD23 0.09 0.16 -0.08 -0.04 0.89 1.01 1j1zC1 ASP 60 H 0.01 0.28 0.16 -0.55 8.40 8.30 1j1zC1 ASP 60 HA -0.03 0.01 0.84 -0.75 4.63 4.70 1j1zC1 ASP 60 HB2 -0.00 0.05 0.16 -0.04 2.71 2.88 1j1zC1 ASP 60 HB3 0.01 0.08 0.28 -0.04 2.70 3.03 1j1zC1 LEU 61 H -0.06 0.59 0.36 -0.55 8.37 8.72 1j1zC1 LEU 61 HA 0.00 0.22 0.93 -0.75 4.35 4.75 1j1zC1 LEU 61 HB2 -0.12 0.04 -0.00 -0.04 1.64 1.52 1j1zC1 LEU 61 HB3 -0.05 -0.02 0.14 -0.04 1.64 1.66 1j1zC1 LEU 61 HG -0.11 0.01 -0.23 -0.04 1.64 1.26 1j1zC1 LEU 61 HD13 -0.19 0.01 -0.10 -0.04 0.93 0.62 1j1zC1 LEU 61 HD23 -0.25 0.05 -0.16 -0.04 0.89 0.49 1j1zC1 LYS 62 H -0.00 0.13 -0.01 -0.55 8.42 7.98 1j1zC1 LYS 62 HA 0.09 0.06 0.41 -0.75 4.32 4.13 1j1zC1 LYS 62 HB2 0.02 0.02 0.08 -0.04 1.87 1.95 1j1zC1 LYS 62 HB3 0.04 0.05 -0.00 -0.04 1.79 1.83 1j1zC1 LYS 62 HG2 0.00 -0.13 -0.14 -0.04 1.46 1.15 1j1zC1 LYS 62 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 1j1zC1 LYS 62 HD2 0.02 0.09 -0.04 -0.04 1.69 1.71 1j1zC1 LYS 62 HD3 -0.01 -0.12 -0.01 -0.04 1.68 1.51 1j1zC1 LYS 62 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1j1zC1 LYS 62 HE3 0.01 0.08 -0.01 -0.04 2.99 3.03 1j1zC1 GLU 63 H 0.03 0.16 -0.14 -0.55 8.60 8.10 1j1zC1 GLU 63 HA -0.02 -0.04 0.48 -0.75 4.29 3.95 1j1zC1 GLU 63 HB2 0.03 0.06 0.09 -0.04 2.09 2.24 1j1zC1 GLU 63 HB3 0.02 0.10 0.03 -0.04 1.99 2.09 1j1zC1 GLU 63 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 1j1zC1 GLU 63 HG3 0.02 0.13 0.04 -0.04 2.34 2.49 1j1zC1 GLU 64 H 0.08 0.10 -0.16 -0.55 8.60 8.07 1j1zC1 GLU 64 HA 0.13 0.09 0.40 -0.75 4.29 4.16 1j1zC1 GLU 64 HB2 0.15 0.00 0.11 -0.04 2.09 2.32 1j1zC1 GLU 64 HB3 0.17 0.05 0.11 -0.04 1.99 2.27 1j1zC1 GLU 64 HG2 0.46 0.00 -0.15 -0.04 2.34 2.61 1j1zC1 GLU 64 HG3 0.25 0.03 0.04 -0.04 2.34 2.62 1j1zC1 PHE 65 H 0.19 0.56 -0.14 -0.55 8.34 8.40 1j1zC1 PHE 65 HA -0.06 0.08 0.38 -0.75 4.62 4.26 1j1zC1 PHE 65 HB2 -0.13 0.01 0.10 -0.04 3.15 3.09 1j1zC1 PHE 65 HB3 -0.08 0.10 0.20 -0.04 3.06 3.23 1j1zC1 PHE 65 HD2 -0.22 0.02 0.05 -0.04 7.28 7.09 1j1zC1 PHE 65 HE2 -0.16 -0.05 -0.21 -0.04 7.38 6.92 1j1zC1 PHE 65 HZ -0.14 0.09 -0.06 -0.04 7.32 7.17 1j1zC1 VAL 66 H -0.07 0.42 -0.05 -0.55 8.24 7.99 1j1zC1 VAL 66 HA -0.57 -0.01 0.53 -0.75 4.13 3.33 1j1zC1 VAL 66 HB -0.35 -0.07 0.02 -0.04 2.12 1.67 1j1zC1 VAL 66 HG13 -0.89 0.07 -0.17 -0.04 0.97 -0.06 1j1zC1 VAL 66 HG23 -0.18 0.04 -0.00 -0.04 0.95 0.77 1j1zC1 ARG 67 H -0.17 0.57 0.04 -0.55 8.46 8.34 1j1zC1 ARG 67 HA -0.28 0.07 0.49 -0.75 4.34 3.87 1j1zC1 ARG 67 HB2 -0.07 -0.12 0.15 -0.04 1.90 1.82 1j1zC1 ARG 67 HB3 -0.00 0.09 0.18 -0.04 1.80 2.03 1j1zC1 ARG 67 HG2 0.06 0.07 -0.34 -0.04 1.67 1.41 1j1zC1 ARG 67 HG3 0.08 0.03 0.02 -0.04 1.67 1.75 1j1zC1 ARG 67 HD2 0.06 0.04 -0.04 -0.04 3.22 3.24 1j1zC1 ARG 67 HD3 0.05 -0.03 0.01 -0.04 3.22 3.21 1j1zC1 ASP 68 H 0.11 0.66 0.03 -0.55 8.40 8.65 1j1zC1 ASP 68 HA 0.02 0.21 0.84 -0.75 4.63 4.95 1j1zC1 ASP 68 HB2 0.28 0.10 0.10 -0.04 2.71 3.14 1j1zC1 ASP 68 HB3 -0.15 -0.01 0.08 -0.04 2.70 2.58 1j1zC1 PHE 69 H 0.11 0.17 -0.22 -0.55 8.34 7.85 1j1zC1 PHE 69 HA -0.11 0.22 1.02 -0.75 4.62 5.01 1j1zC1 PHE 69 HB2 -0.21 0.11 0.23 -0.04 3.15 3.25 1j1zC1 PHE 69 HB3 -0.49 0.02 0.05 -0.04 3.06 2.60 1j1zC1 PHE 69 HD2 -0.51 0.06 -0.07 -0.04 7.28 6.72 1j1zC1 PHE 69 HE2 0.02 -0.05 -0.19 -0.04 7.38 7.12 1j1zC1 PHE 69 HZ 0.31 0.02 -0.12 -0.04 7.32 7.48 1j1zC1 VAL 70 H -0.30 0.49 0.31 -0.55 8.24 8.19 1j1zC1 VAL 70 HA -0.18 0.04 0.41 -0.75 4.13 3.64 1j1zC1 VAL 70 HB -0.40 -0.01 0.23 -0.04 2.12 1.91 1j1zC1 VAL 70 HG13 -0.05 0.00 -0.13 -0.04 0.97 0.75 1j1zC1 VAL 70 HG23 -0.95 0.00 -0.06 -0.04 0.95 -0.10 1j1zC1 PHE 71 H 0.01 0.65 0.06 -0.55 8.34 8.50 1j1zC1 PHE 71 HA -0.02 -0.00 0.41 -0.75 4.62 4.25 1j1zC1 PHE 71 HB2 0.00 0.20 0.18 -0.04 3.15 3.49 1j1zC1 PHE 71 HB3 0.01 0.03 -0.03 -0.04 3.06 3.03 1j1zC1 PHE 71 HD2 -0.02 -0.02 -0.04 -0.04 7.28 7.17 1j1zC1 PHE 71 HE2 -0.03 -0.02 0.00 -0.04 7.38 7.29 1j1zC1 PHE 71 HZ -0.05 0.02 0.04 -0.04 7.32 7.29 1j1zC1 PRO 72 HA 0.11 0.08 0.35 -0.51 4.44 4.48 1j1zC1 PRO 72 HB2 0.45 0.06 -0.06 -0.04 2.28 2.68 1j1zC1 PRO 72 HB3 0.19 0.01 -0.00 -0.04 2.02 2.18 1j1zC1 PRO 72 HG2 0.15 0.19 -0.18 -0.04 2.03 2.15 1j1zC1 PRO 72 HG3 0.14 0.04 -0.02 -0.04 2.03 2.15 1j1zC1 PRO 72 HD2 0.12 -0.01 -0.70 -0.04 3.68 3.05 1j1zC1 PRO 72 HD3 0.19 0.24 -0.12 -0.04 3.65 3.92 1j1zC1 MET 73 H 0.21 0.44 -0.35 -0.55 8.47 8.21 1j1zC1 MET 73 HA 0.35 0.02 0.39 -0.75 4.52 4.53 1j1zC1 MET 73 HB2 0.22 -0.00 0.06 -0.04 2.15 2.38 1j1zC1 MET 73 HB3 0.05 0.15 0.14 -0.04 2.03 2.33 1j1zC1 MET 73 HG2 0.06 0.03 -0.38 -0.04 2.63 2.30 1j1zC1 MET 73 HG3 0.34 -0.08 -0.06 -0.04 2.56 2.72 1j1zC1 MET 73 HE3 -0.10 0.02 -0.07 -0.04 2.10 1.91 1j1zC1 MET 74 H 0.06 0.60 -0.05 -0.55 8.47 8.53 1j1zC1 MET 74 HA -0.03 -0.02 0.43 -0.75 4.52 4.15 1j1zC1 MET 74 HB2 0.04 0.13 0.12 -0.04 2.15 2.40 1j1zC1 MET 74 HB3 0.00 -0.04 -0.00 -0.04 2.03 1.95 1j1zC1 MET 74 HG2 0.03 -0.05 0.01 -0.04 2.63 2.58 1j1zC1 MET 74 HG3 0.05 0.27 0.08 -0.04 2.56 2.91 1j1zC1 MET 74 HE3 0.06 -0.01 -0.02 -0.04 2.10 2.08 1j1zC1 ARG 75 H -0.03 0.52 -0.32 -0.55 8.46 8.08 1j1zC1 ARG 75 HA -0.12 0.06 0.41 -0.75 4.34 3.93 1j1zC1 ARG 75 HB2 -0.01 0.11 0.15 -0.04 1.90 2.10 1j1zC1 ARG 75 HB3 -0.06 -0.02 -0.10 -0.04 1.80 1.57 1j1zC1 ARG 75 HG2 -0.06 -0.05 -0.01 -0.04 1.67 1.52 1j1zC1 ARG 75 HG3 -0.07 0.10 0.08 -0.04 1.67 1.73 1j1zC1 ARG 75 HD2 -0.03 0.02 -0.11 -0.04 3.22 3.06 1j1zC1 ARG 75 HD3 -0.01 -0.00 -0.21 -0.04 3.22 2.97 1j1zC1 ALA 76 H -0.33 0.31 -0.54 -0.55 8.40 7.29 1j1zC1 ALA 76 HA -0.87 0.09 0.55 -0.75 4.34 3.36 1j1zC1 ALA 76 HB3 -1.58 0.00 0.05 -0.04 1.41 -0.15 1j1zC1 GLY 77 H -0.26 0.46 -0.40 -0.55 8.43 7.68 1j1zC1 GLY 77 HA2 -0.17 0.04 0.24 -0.51 4.01 3.62 1j1zC1 GLY 77 HA3 -0.20 0.03 0.36 -0.51 4.01 3.69 1j1zC1 ALA 78 H -0.17 0.25 -0.22 -0.55 8.40 7.72 1j1zC1 ALA 78 HA -0.01 0.04 0.23 -0.75 4.34 3.84 1j1zC1 ALA 78 HB3 0.13 -0.02 -0.11 -0.04 1.41 1.38 1j1zC1 VAL 79 H 0.03 0.22 0.03 -0.55 8.24 7.97 1j1zC1 VAL 79 HA -0.04 0.23 0.63 -0.75 4.13 4.20 1j1zC1 VAL 79 HB -0.04 -0.05 -0.06 -0.04 2.12 1.92 1j1zC1 VAL 79 HG13 -0.14 -0.01 -0.57 -0.04 0.97 0.21 1j1zC1 VAL 79 HG23 -0.01 0.10 -0.39 -0.04 0.95 0.61 1j1zC1 TYR 80 H 0.07 0.63 0.08 -0.55 8.29 8.52 1j1zC1 TYR 80 HA -0.08 0.13 0.73 -0.75 4.56 4.59 1j1zC1 TYR 80 HB2 -0.07 0.05 -0.06 -0.04 3.06 2.94 1j1zC1 TYR 80 HB3 0.04 -0.10 0.10 -0.04 2.98 2.97 1j1zC1 TYR 80 HD2 -0.26 -0.04 -0.15 -0.04 7.15 6.67 1j1zC1 TYR 80 HE2 -0.54 0.01 -0.01 -0.04 6.85 6.26 1j1zC1 GLU 81 H -0.41 0.23 0.17 -0.55 8.60 8.05 1j1zC1 GLU 81 HA -0.26 0.10 0.35 -0.75 4.29 3.72 1j1zC1 GLU 81 HB2 -0.26 0.01 0.06 -0.04 2.09 1.86 1j1zC1 GLU 81 HB3 -0.21 0.08 0.19 -0.04 1.99 2.01 1j1zC1 GLU 81 HG2 -0.82 0.08 0.07 -0.04 2.34 1.62 1j1zC1 GLU 81 HG3 -2.28 -0.09 -0.18 -0.04 2.34 -0.25 1j1zC1 GLY 82 H -0.15 0.16 -0.34 -0.55 8.43 7.55 1j1zC1 GLY 82 HA2 -0.27 0.06 0.23 -0.51 4.01 3.53 1j1zC1 GLY 82 HA3 -0.37 0.12 0.33 -0.51 4.01 3.57 1j1zC1 TYR 83 H 0.06 0.22 -0.49 -0.55 8.29 7.54 1j1zC1 TYR 83 HA -0.06 0.26 0.88 -0.75 4.56 4.88 1j1zC1 TYR 83 HB2 0.04 -0.05 -0.07 -0.04 3.06 2.95 1j1zC1 TYR 83 HB3 0.03 -0.06 -0.05 -0.04 2.98 2.86 1j1zC1 TYR 83 HD2 -0.01 0.05 -0.01 -0.04 7.15 7.14 1j1zC1 TYR 83 HE2 -0.01 -0.00 -0.00 -0.04 6.85 6.80 1j1zC1 TYR 84 H 0.22 0.33 0.08 -0.55 8.29 8.36 1j1zC1 TYR 84 HA -0.11 0.02 0.44 -0.75 4.56 4.16 1j1zC1 TYR 84 HB2 -0.05 0.08 0.07 -0.04 3.06 3.12 1j1zC1 TYR 84 HB3 0.06 0.04 0.17 -0.04 2.98 3.22 1j1zC1 TYR 84 HD2 -0.26 0.11 -0.02 -0.04 7.15 6.94 1j1zC1 TYR 84 HE2 -0.05 0.05 -0.07 -0.04 6.85 6.74 1j1zC1 LEU 85 H -0.04 0.14 0.15 -0.55 8.37 8.07 1j1zC1 LEU 85 HA -0.17 0.34 0.60 -0.75 4.35 4.36 1j1zC1 LEU 85 HB2 -0.05 -0.10 0.04 -0.04 1.64 1.48 1j1zC1 LEU 85 HB3 -0.09 0.03 0.08 -0.04 1.64 1.61 1j1zC1 LEU 85 HG -0.08 0.17 -0.07 -0.04 1.64 1.62 1j1zC1 LEU 85 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 1j1zC1 LEU 85 HD23 -0.17 0.04 -0.10 -0.04 0.89 0.62 1j1zC1 LEU 86 H -1.75 -0.00 -0.55 -0.55 8.37 5.52 1j1zC1 LEU 86 HA -1.41 -0.08 0.15 -0.75 4.35 2.25 1j1zC1 LEU 86 HB2 -0.26 0.33 -0.22 -0.04 1.64 1.45 1j1zC1 LEU 86 HB3 -0.26 -0.13 0.02 -0.04 1.64 1.23 1j1zC1 LEU 86 HG -0.31 0.07 -0.37 -0.04 1.64 0.98 1j1zC1 LEU 86 HD13 -0.02 0.03 -0.23 -0.04 0.93 0.67 1j1zC1 LEU 86 HD23 -0.12 -0.02 -0.12 -0.04 0.89 0.59 1j1zC1 GLY 87 H -0.56 0.07 -0.29 -0.55 8.43 7.10 1j1zC1 GLY 87 HA2 -0.41 0.14 0.13 -0.51 4.01 3.36 1j1zC1 GLY 87 HA3 -1.81 0.03 0.10 -0.51 4.01 1.81 1j1zC1 THR 88 H 0.09 0.05 -0.21 -0.55 8.28 7.65 1j1zC1 THR 88 HA 0.04 0.12 0.43 -0.75 4.39 4.23 1j1zC1 THR 88 HB 0.23 -0.02 -0.02 -0.04 4.32 4.46 1j1zC1 THR 88 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 1j1zC1 SER 89 H 0.01 -0.04 -0.31 -0.55 8.46 7.59 1j1zC1 SER 89 HA -0.12 0.03 0.26 -0.75 4.49 3.92 1j1zC1 SER 89 HB2 -0.15 0.09 -0.04 -0.04 3.95 3.80 1j1zC1 SER 89 HB3 -0.10 0.21 -0.30 -0.04 3.93 3.71 1j1zC1 ILE 90 H -0.16 0.47 -0.20 -0.55 8.25 7.81 1j1zC1 ILE 90 HA -0.33 0.12 0.37 -0.75 4.18 3.59 1j1zC1 ILE 90 HB -0.19 -0.07 -0.15 -0.04 1.89 1.44 1j1zC1 ILE 90 HG12 -0.18 0.02 -0.10 -0.04 1.49 1.19 1j1zC1 ILE 90 HG13 -0.18 0.11 0.03 -0.04 1.21 1.12 1j1zC1 ILE 90 HG23 -0.55 0.03 -0.06 -0.04 0.93 0.31 1j1zC1 ILE 90 HD13 -0.04 -0.09 -0.16 -0.04 0.88 0.55 1j1zC1 ALA 91 H -0.11 0.34 -0.58 -0.55 8.40 7.50 1j1zC1 ALA 91 HA -0.20 0.07 0.66 -0.75 4.34 4.11 1j1zC1 ALA 91 HB3 -0.30 0.01 0.07 -0.04 1.41 1.15 1j1zC1 ARG 92 H -0.25 0.41 0.00 -0.55 8.46 8.07 1j1zC1 ARG 92 HA -0.46 -0.08 0.30 -0.75 4.34 3.35 1j1zC1 ARG 92 HB2 -0.38 0.21 0.04 -0.04 1.90 1.73 1j1zC1 ARG 92 HB3 -0.96 -0.06 -0.05 -0.04 1.80 0.69 1j1zC1 ARG 92 HG2 -0.23 0.21 -0.00 -0.04 1.67 1.60 1j1zC1 ARG 92 HG3 -0.34 -0.09 0.00 -0.04 1.67 1.20 1j1zC1 ARG 92 HD2 -0.37 -0.03 0.00 -0.04 3.22 2.78 1j1zC1 ARG 92 HD3 -0.21 -0.02 -0.03 -0.04 3.22 2.92 1j1zC1 PRO 93 HA 0.05 0.08 0.37 -0.51 4.44 4.43 1j1zC1 PRO 93 HB2 -0.04 0.09 -0.07 -0.04 2.28 2.21 1j1zC1 PRO 93 HB3 0.26 -0.01 0.02 -0.04 2.02 2.25 1j1zC1 PRO 93 HG2 -0.32 0.07 -0.01 -0.04 2.03 1.73 1j1zC1 PRO 93 HG3 -0.03 0.02 0.01 -0.04 2.03 1.98 1j1zC1 PRO 93 HD2 -0.30 0.12 -0.80 -0.04 3.68 2.67 1j1zC1 PRO 93 HD3 -0.24 0.26 0.04 -0.04 3.65 3.67 1j1zC1 LEU 94 H -0.47 0.37 -0.31 -0.55 8.37 7.41 1j1zC1 LEU 94 HA -0.19 0.07 0.36 -0.75 4.35 3.83 1j1zC1 LEU 94 HB2 -1.48 0.06 0.09 -0.04 1.64 0.26 1j1zC1 LEU 94 HB3 -0.51 0.19 0.17 -0.04 1.64 1.46 1j1zC1 LEU 94 HG -0.11 -0.05 -0.31 -0.04 1.64 1.14 1j1zC1 LEU 94 HD13 0.09 -0.00 -0.04 -0.04 0.93 0.93 1j1zC1 LEU 94 HD23 -0.23 -0.03 -0.02 -0.04 0.89 0.58 1j1zC1 ILE 95 H -0.16 0.37 -0.12 -0.55 8.25 7.79 1j1zC1 ILE 95 HA 0.24 -0.01 0.37 -0.75 4.18 4.02 1j1zC1 ILE 95 HB 0.04 0.12 0.11 -0.04 1.89 2.12 1j1zC1 ILE 95 HG12 -0.07 -0.07 -0.02 -0.04 1.49 1.28 1j1zC1 ILE 95 HG13 -0.17 0.10 -0.01 -0.04 1.21 1.09 1j1zC1 ILE 95 HG23 0.33 -0.01 -0.11 -0.04 0.93 1.09 1j1zC1 ILE 95 HD13 -0.07 -0.02 -0.06 -0.04 0.88 0.69 1j1zC1 ALA 96 H 0.01 0.60 -0.08 -0.55 8.40 8.38 1j1zC1 ALA 96 HA 0.25 -0.01 0.38 -0.75 4.34 4.20 1j1zC1 ALA 96 HB3 0.10 0.02 0.09 -0.04 1.41 1.58 1j1zC1 LYS 97 H 0.13 0.42 -0.41 -0.55 8.42 8.00 1j1zC1 LYS 97 HA -0.04 0.08 0.37 -0.75 4.32 3.97 1j1zC1 LYS 97 HB2 0.22 0.10 0.11 -0.04 1.87 2.25 1j1zC1 LYS 97 HB3 0.16 0.20 0.19 -0.04 1.79 2.29 1j1zC1 LYS 97 HG2 -0.17 -0.06 -0.27 -0.04 1.46 0.92 1j1zC1 LYS 97 HG3 -0.09 0.02 -0.01 -0.04 1.46 1.35 1j1zC1 LYS 97 HD2 0.50 0.01 -0.04 -0.04 1.69 2.13 1j1zC1 LYS 97 HD3 0.13 -0.06 -0.04 -0.04 1.68 1.67 1j1zC1 LYS 97 HE2 0.08 0.04 -0.04 -0.04 2.99 3.04 1j1zC1 LYS 97 HE3 0.24 -0.01 -0.04 -0.04 2.99 3.13 1j1zC1 HIS 98 H 0.20 0.42 -0.08 -0.55 8.41 8.40 1j1zC1 HIS 98 HA -0.11 0.05 0.47 -0.75 4.63 4.29 1j1zC1 HIS 98 HB2 0.01 0.07 0.10 -0.04 3.26 3.40 1j1zC1 HIS 98 HB3 -0.63 -0.03 -0.06 -0.04 3.20 2.44 1j1zC1 HIS 98 HD2 0.08 0.31 0.03 -0.04 6.97 7.35 1j1zC1 HIS 98 HE1 0.06 -0.01 -0.04 -0.04 7.75 7.73 1j1zC1 LEU 99 H 0.09 0.55 -0.19 -0.55 8.37 8.27 1j1zC1 LEU 99 HA -0.09 -0.02 0.29 -0.75 4.35 3.78 1j1zC1 LEU 99 HB2 0.16 0.07 0.18 -0.04 1.64 2.01 1j1zC1 LEU 99 HB3 0.07 0.08 -0.06 -0.04 1.64 1.69 1j1zC1 LEU 99 HG 0.32 -0.07 -0.07 -0.04 1.64 1.78 1j1zC1 LEU 99 HD13 0.17 -0.02 -0.06 -0.04 0.93 0.98 1j1zC1 LEU 99 HD23 0.09 -0.02 -0.15 -0.04 0.89 0.77 1j1zC1 VAL 100 H -0.01 0.56 -0.27 -0.55 8.24 7.97 1j1zC1 VAL 100 HA -0.03 0.04 0.37 -0.75 4.13 3.76 1j1zC1 VAL 100 HB -0.05 0.13 0.11 -0.04 2.12 2.26 1j1zC1 VAL 100 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 1j1zC1 VAL 100 HG23 -0.02 0.04 0.03 -0.04 0.95 0.96 1j1zC1 ARG 101 H -0.10 0.38 -0.17 -0.55 8.46 8.02 1j1zC1 ARG 101 HA -0.07 0.07 0.46 -0.75 4.34 4.05 1j1zC1 ARG 101 HB2 -0.14 0.06 0.10 -0.04 1.90 1.88 1j1zC1 ARG 101 HB3 -0.15 -0.00 0.18 -0.04 1.80 1.79 1j1zC1 ARG 101 HG2 -0.06 -0.02 -0.21 -0.04 1.67 1.34 1j1zC1 ARG 101 HG3 -0.06 0.01 0.02 -0.04 1.67 1.59 1j1zC1 ARG 101 HD2 -0.04 -0.02 -0.04 -0.04 3.22 3.08 1j1zC1 ARG 101 HD3 -0.13 0.01 -0.03 -0.04 3.22 3.03 1j1zC1 ILE 102 H -0.14 0.80 -0.05 -0.55 8.25 8.32 1j1zC1 ILE 102 HA -0.07 -0.02 0.38 -0.75 4.18 3.71 1j1zC1 ILE 102 HB -0.18 0.14 0.09 -0.04 1.89 1.90 1j1zC1 ILE 102 HG12 -0.14 -0.05 -0.02 -0.04 1.49 1.24 1j1zC1 ILE 102 HG13 -0.26 0.11 0.04 -0.04 1.21 1.05 1j1zC1 ILE 102 HG23 -0.05 -0.01 -0.18 -0.04 0.93 0.64 1j1zC1 ILE 102 HD13 -0.67 -0.03 -0.14 -0.04 0.88 -0.01 1j1zC1 ALA 103 H -0.06 0.53 -0.23 -0.55 8.40 8.10 1j1zC1 ALA 103 HA -0.02 -0.05 0.31 -0.75 4.34 3.82 1j1zC1 ALA 103 HB3 -0.02 0.05 -0.04 -0.04 1.41 1.35 1j1zC1 GLU 104 H -0.03 0.38 -0.37 -0.55 8.60 8.03 1j1zC1 GLU 104 HA -0.01 0.08 0.44 -0.75 4.29 4.05 1j1zC1 GLU 104 HB2 -0.03 0.08 0.17 -0.04 2.09 2.28 1j1zC1 GLU 104 HB3 -0.02 -0.07 0.04 -0.04 1.99 1.90 1j1zC1 GLU 104 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.25 1j1zC1 GLU 104 HG3 -0.03 0.51 0.14 -0.04 2.34 2.92 1j1zC1 GLU 105 H -0.03 0.52 -0.07 -0.55 8.60 8.48 1j1zC1 GLU 105 HA -0.01 0.03 0.47 -0.75 4.29 4.02 1j1zC1 GLU 105 HB2 -0.03 0.04 0.19 -0.04 2.09 2.25 1j1zC1 GLU 105 HB3 -0.01 -0.06 -0.01 -0.04 1.99 1.87 1j1zC1 GLU 105 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 1j1zC1 GLU 105 HG3 -0.02 0.06 0.03 -0.04 2.34 2.37 1j1zC1 GLU 106 H -0.02 0.85 -0.01 -0.55 8.60 8.88 1j1zC1 GLU 106 HA -0.00 0.06 0.49 -0.75 4.29 4.09 1j1zC1 GLU 106 HB2 -0.01 -0.02 -0.02 -0.04 2.09 2.01 1j1zC1 GLU 106 HB3 -0.00 -0.04 0.08 -0.04 1.99 1.99 1j1zC1 GLU 106 HG2 -0.02 0.12 0.03 -0.04 2.34 2.44 1j1zC1 GLU 106 HG3 -0.00 -0.09 -0.08 -0.04 2.34 2.12 1j1zC1 GLY 107 H -0.01 0.26 -0.92 -0.55 8.43 7.21 1j1zC1 GLY 107 HA2 -0.00 0.07 0.30 -0.51 4.01 3.86 1j1zC1 GLY 107 HA3 -0.00 -0.07 0.32 -0.51 4.01 3.75 1j1zC1 ALA 108 H -0.01 0.28 -0.26 -0.55 8.40 7.87 1j1zC1 ALA 108 HA -0.00 0.01 0.57 -0.75 4.34 4.16 1j1zC1 ALA 108 HB3 -0.01 -0.00 -0.12 -0.04 1.41 1.24 1j1zC1 GLU 109 H -0.00 0.31 0.31 -0.55 8.60 8.68 1j1zC1 GLU 109 HA 0.01 0.21 0.88 -0.75 4.29 4.63 1j1zC1 GLU 109 HB2 0.01 0.00 0.09 -0.04 2.09 2.15 1j1zC1 GLU 109 HB3 0.01 -0.00 0.11 -0.04 1.99 2.07 1j1zC1 GLU 109 HG2 0.02 -0.04 -0.02 -0.04 2.34 2.27 1j1zC1 GLU 109 HG3 0.02 0.02 0.08 -0.04 2.34 2.42 1j1zC1 ALA 110 H -0.02 0.27 0.27 -0.55 8.40 8.38 1j1zC1 ALA 110 HA -0.01 0.35 1.11 -0.75 4.34 5.03 1j1zC1 ALA 110 HB3 -0.05 -0.01 -0.07 -0.04 1.41 1.24 1j1zC1 ILE 111 H -0.04 0.54 0.40 -0.55 8.25 8.60 1j1zC1 ILE 111 HA -0.02 0.19 0.94 -0.75 4.18 4.54 1j1zC1 ILE 111 HB 0.01 -0.03 0.08 -0.04 1.89 1.91 1j1zC1 ILE 111 HG12 -0.04 0.19 0.03 -0.04 1.49 1.63 1j1zC1 ILE 111 HG13 -0.03 -0.13 -0.19 -0.04 1.21 0.83 1j1zC1 ILE 111 HG23 -0.01 0.00 -0.24 -0.04 0.93 0.64 1j1zC1 ILE 111 HD13 -0.00 -0.02 -0.13 -0.04 0.88 0.69 1j1zC1 ALA 112 H -0.02 0.62 0.41 -0.55 8.40 8.86 1j1zC1 ALA 112 HA -0.17 0.27 1.02 -0.75 4.34 4.71 1j1zC1 ALA 112 HB3 -0.09 -0.01 -0.05 -0.04 1.41 1.22 1j1zC1 HIS 113 H -0.52 0.50 0.40 -0.55 8.41 8.24 1j1zC1 HIS 113 HA -0.27 0.15 0.83 -0.75 4.63 4.60 1j1zC1 HIS 113 HB2 -1.10 -0.10 0.14 -0.04 3.26 2.15 1j1zC1 HIS 113 HB3 -0.62 0.11 -0.09 -0.04 3.20 2.56 1j1zC1 HIS 113 HD2 -0.10 0.09 -0.13 -0.04 6.97 6.77 1j1zC1 HIS 113 HE1 -0.08 0.10 -0.07 -0.04 7.75 7.66 1j1zC1 GLY 114 H -0.08 0.16 0.13 -0.55 8.43 8.09 1j1zC1 GLY 114 HA2 0.08 0.23 0.86 -0.51 4.01 4.67 1j1zC1 GLY 114 HA3 0.13 -0.02 0.34 -0.51 4.01 3.94 1j1zC1 ALA 115 H 0.46 0.11 -0.26 -0.55 8.40 8.16 1j1zC1 ALA 115 HA -0.13 0.02 0.51 -0.75 4.34 3.99 1j1zC1 ALA 115 HB3 -0.08 -0.01 -0.08 -0.04 1.41 1.20 1j1zC1 THR 116 H -0.39 0.01 0.14 -0.55 8.28 7.50 1j1zC1 THR 116 HA -0.40 0.20 0.50 -0.75 4.39 3.94 1j1zC1 THR 116 HB -0.52 0.09 0.15 -0.04 4.32 4.00 1j1zC1 THR 116 HG23 -1.49 0.03 0.06 -0.04 1.22 -0.23 1j1zC1 GLY 117 H -0.03 0.25 0.07 -0.55 8.43 8.17 1j1zC1 GLY 117 HA2 -0.02 0.16 0.50 -0.51 4.01 4.14 1j1zC1 GLY 117 HA3 -0.00 0.15 0.30 -0.51 4.01 3.94 1j1zC1 LYS 118 H -0.11 -0.11 -0.38 -0.55 8.42 7.27 1j1zC1 LYS 118 HA -0.02 0.31 0.78 -0.75 4.32 4.64 1j1zC1 LYS 118 HB2 -0.09 -0.10 -0.02 -0.04 1.87 1.62 1j1zC1 LYS 118 HB3 -0.03 0.05 0.06 -0.04 1.79 1.83 1j1zC1 LYS 118 HG2 0.00 0.12 -0.05 -0.04 1.46 1.49 1j1zC1 LYS 118 HG3 -0.02 -0.10 -0.07 -0.04 1.46 1.24 1j1zC1 LYS 118 HD2 -0.04 -0.07 -0.01 -0.04 1.69 1.53 1j1zC1 LYS 118 HD3 -0.00 0.04 -0.00 -0.04 1.68 1.67 1j1zC1 LYS 118 HE2 0.07 -0.00 -0.01 -0.04 2.99 3.01 1j1zC1 LYS 118 HE3 0.05 -0.02 0.00 -0.04 2.99 2.98 1j1zC1 GLY 119 H -0.08 0.09 -0.25 -0.55 8.43 7.64 1j1zC1 GLY 119 HA2 -0.02 0.30 0.81 -0.51 4.01 4.59 1j1zC1 GLY 119 HA3 -0.06 -0.13 0.30 -0.51 4.01 3.61 1j1zC1 ASN 120 H -0.05 0.12 0.15 -0.55 8.53 8.21 1j1zC1 ASN 120 HA -0.01 0.23 0.70 -0.75 4.76 4.93 1j1zC1 ASN 120 HB2 -0.19 -0.05 0.07 -0.04 2.88 2.66 1j1zC1 ASN 120 HB3 -0.23 0.26 0.08 -0.04 2.79 2.86 1j1zC1 ASN 120 HD21 0.12 0.05 -0.01 -0.04 7.03 7.14 1j1zC1 ASN 120 HD22 -0.14 -0.02 0.01 -0.04 7.74 7.55 1j1zC1 ASP 121 H -0.06 0.02 0.01 -0.55 8.40 7.82 1j1zC1 ASP 121 HA -0.09 0.13 0.33 -0.75 4.63 4.24 1j1zC1 ASP 121 HB2 -0.01 -0.07 0.08 -0.04 2.71 2.67 1j1zC1 ASP 121 HB3 0.17 0.04 -0.01 -0.04 2.70 2.86 1j1zC1 GLN 122 H -0.04 0.12 -0.37 -0.55 8.47 7.63 1j1zC1 GLN 122 HA -0.28 -0.01 0.32 -0.75 4.36 3.64 1j1zC1 GLN 122 HB2 0.08 0.05 -0.09 -0.04 2.15 2.16 1j1zC1 GLN 122 HB3 0.04 0.08 -0.11 -0.04 2.02 1.99 1j1zC1 GLN 122 HG2 -0.03 -0.08 -0.17 -0.04 2.40 2.08 1j1zC1 GLN 122 HG3 -0.00 0.04 -0.12 -0.04 2.39 2.26 1j1zC1 GLN 122 HE21 -0.02 0.34 -0.08 -0.04 6.97 7.16 1j1zC1 GLN 122 HE22 -0.03 0.24 -0.17 -0.04 7.69 7.69 1j1zC1 VAL 123 H -0.02 0.17 -0.34 -0.55 8.24 7.51 1j1zC1 VAL 123 HA 0.02 0.04 0.34 -0.75 4.13 3.78 1j1zC1 VAL 123 HB 0.05 0.17 0.16 -0.04 2.12 2.46 1j1zC1 VAL 123 HG13 0.10 -0.01 0.00 -0.04 0.97 1.03 1j1zC1 VAL 123 HG23 0.00 -0.03 0.05 -0.04 0.95 0.93 1j1zC1 ARG 124 H -0.08 0.33 -0.10 -0.55 8.46 8.05 1j1zC1 ARG 124 HA -0.11 0.11 0.45 -0.75 4.34 4.03 1j1zC1 ARG 124 HB2 -0.28 -0.05 0.12 -0.04 1.90 1.65 1j1zC1 ARG 124 HB3 -0.26 -0.04 -0.02 -0.04 1.80 1.44 1j1zC1 ARG 124 HG2 -0.14 0.06 -0.06 -0.04 1.67 1.49 1j1zC1 ARG 124 HG3 -0.13 0.13 -0.09 -0.04 1.67 1.54 1j1zC1 ARG 124 HD2 -0.17 -0.21 -0.21 -0.04 3.22 2.59 1j1zC1 ARG 124 HD3 -0.19 0.01 -0.03 -0.04 3.22 2.96 1j1zC1 PHE 125 H -0.08 0.55 -0.09 -0.55 8.34 8.16 1j1zC1 PHE 125 HA -0.07 -0.00 0.37 -0.75 4.62 4.17 1j1zC1 PHE 125 HB2 -0.53 0.08 0.14 -0.04 3.15 2.80 1j1zC1 PHE 125 HB3 -0.13 0.02 -0.06 -0.04 3.06 2.84 1j1zC1 PHE 125 HD2 -0.21 0.12 -0.06 -0.04 7.28 7.09 1j1zC1 PHE 125 HE2 -0.07 -0.06 -0.05 -0.04 7.38 7.16 1j1zC1 PHE 125 HZ -0.07 -0.03 -0.01 -0.04 7.32 7.16 1j1zC1 GLU 126 H 0.05 0.57 -0.10 -0.55 8.60 8.58 1j1zC1 GLU 126 HA -0.11 0.03 0.42 -0.75 4.29 3.88 1j1zC1 GLU 126 HB2 0.10 0.10 0.10 -0.04 2.09 2.35 1j1zC1 GLU 126 HB3 0.12 0.01 -0.02 -0.04 1.99 2.06 1j1zC1 GLU 126 HG2 0.04 -0.01 -0.07 -0.04 2.34 2.26 1j1zC1 GLU 126 HG3 0.19 -0.08 0.00 -0.04 2.34 2.41 1j1zC1 LEU 127 H 0.03 0.76 0.01 -0.55 8.37 8.62 1j1zC1 LEU 127 HA 0.18 0.02 0.39 -0.75 4.35 4.19 1j1zC1 LEU 127 HB2 -0.07 0.13 0.12 -0.04 1.64 1.77 1j1zC1 LEU 127 HB3 -0.04 -0.06 -0.04 -0.04 1.64 1.46 1j1zC1 LEU 127 HG -0.04 0.11 0.10 -0.04 1.64 1.77 1j1zC1 LEU 127 HD13 -0.66 -0.03 -0.20 -0.04 0.93 0.01 1j1zC1 LEU 127 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.86 1j1zC1 THR 128 H 0.04 0.43 -0.23 -0.55 8.28 7.97 1j1zC1 THR 128 HA 0.21 -0.03 0.39 -0.75 4.39 4.21 1j1zC1 THR 128 HB 0.06 0.14 0.17 -0.04 4.32 4.65 1j1zC1 THR 128 HG23 0.19 -0.01 -0.13 -0.04 1.22 1.23 1j1zC1 ALA 129 H 0.00 0.51 -0.11 -0.55 8.40 8.26 1j1zC1 ALA 129 HA -0.03 -0.01 0.35 -0.75 4.34 3.90 1j1zC1 ALA 129 HB3 -0.16 0.01 0.04 -0.04 1.41 1.26 1j1zC1 TYR 130 H -0.12 0.63 -0.07 -0.55 8.29 8.18 1j1zC1 TYR 130 HA 0.04 0.17 0.22 -0.75 4.56 4.23 1j1zC1 TYR 130 HB2 0.05 0.03 0.09 -0.04 3.06 3.19 1j1zC1 TYR 130 HB3 0.05 -0.04 -0.03 -0.04 2.98 2.91 1j1zC1 TYR 130 HD2 0.04 0.04 -0.08 -0.04 7.15 7.11 1j1zC1 TYR 130 HE2 0.04 0.07 -0.03 -0.04 6.85 6.89 1j1zC1 ALA 131 H 0.15 0.52 -0.30 -0.55 8.40 8.22 1j1zC1 ALA 131 HA 0.11 -0.02 0.43 -0.75 4.34 4.10 1j1zC1 ALA 131 HB3 0.14 -0.01 0.14 -0.04 1.41 1.64 1j1zC1 LEU 132 H 0.02 0.43 -0.21 -0.55 8.37 8.05 1j1zC1 LEU 132 HA -0.05 0.02 0.60 -0.75 4.35 4.17 1j1zC1 LEU 132 HB2 -0.06 0.07 0.11 -0.04 1.64 1.72 1j1zC1 LEU 132 HB3 -0.10 -0.09 0.02 -0.04 1.64 1.42 1j1zC1 LEU 132 HG -0.17 0.31 0.07 -0.04 1.64 1.81 1j1zC1 LEU 132 HD13 -0.27 -0.04 -0.05 -0.04 0.93 0.53 1j1zC1 LEU 132 HD23 -0.49 -0.03 -0.06 -0.04 0.89 0.27 1j1zC1 LYS 133 H 0.03 0.83 -0.04 -0.55 8.42 8.68 1j1zC1 LYS 133 HA 0.02 0.14 0.75 -0.75 4.32 4.48 1j1zC1 LYS 133 HB2 -0.00 0.03 -0.08 -0.04 1.87 1.77 1j1zC1 LYS 133 HB3 0.01 -0.00 0.13 -0.04 1.79 1.88 1j1zC1 LYS 133 HG2 0.04 -0.26 -0.10 -0.04 1.46 1.09 1j1zC1 LYS 133 HG3 0.02 0.03 0.01 -0.04 1.46 1.48 1j1zC1 LYS 133 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 1j1zC1 LYS 133 HD3 0.00 -0.00 -0.05 -0.04 1.68 1.60 1j1zC1 LYS 133 HE2 0.02 -0.01 -0.22 -0.04 2.99 2.74 1j1zC1 LYS 133 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.86 1j1zC1 PRO 134 HA 0.17 0.13 0.50 -0.51 4.44 4.73 1j1zC1 PRO 134 HB2 0.05 -0.04 0.01 -0.04 2.28 2.27 1j1zC1 PRO 134 HB3 0.06 0.06 0.12 -0.04 2.02 2.23 1j1zC1 PRO 134 HG2 0.04 -0.06 0.05 -0.04 2.03 2.02 1j1zC1 PRO 134 HG3 0.04 0.01 0.05 -0.04 2.03 2.09 1j1zC1 PRO 134 HD2 0.04 0.07 0.13 -0.04 3.68 3.87 1j1zC1 PRO 134 HD3 0.05 0.26 -0.05 -0.04 3.65 3.86 1j1zC1 ASP 135 H 0.06 0.05 -0.33 -0.55 8.40 7.63 1j1zC1 ASP 135 HA 0.07 0.12 0.56 -0.75 4.63 4.63 1j1zC1 ASP 135 HB2 0.04 -0.00 -0.03 -0.04 2.71 2.67 1j1zC1 ASP 135 HB3 0.04 0.01 0.06 -0.04 2.70 2.77 1j1zC1 ILE 136 H 0.10 0.44 -0.30 -0.55 8.25 7.94 1j1zC1 ILE 136 HA 0.04 0.05 0.34 -0.75 4.18 3.86 1j1zC1 ILE 136 HB 0.01 -0.00 0.06 -0.04 1.89 1.92 1j1zC1 ILE 136 HG12 -0.04 -0.13 -0.13 -0.04 1.49 1.15 1j1zC1 ILE 136 HG13 -0.02 0.14 -0.22 -0.04 1.21 1.06 1j1zC1 ILE 136 HG23 -0.06 -0.00 -0.27 -0.04 0.93 0.55 1j1zC1 ILE 136 HD13 -0.00 0.00 -0.08 -0.04 0.88 0.76 1j1zC1 LYS 137 H 0.03 0.37 0.32 -0.55 8.42 8.59 1j1zC1 LYS 137 HA 0.10 0.11 0.79 -0.75 4.32 4.56 1j1zC1 LYS 137 HB2 0.03 0.16 0.11 -0.04 1.87 2.12 1j1zC1 LYS 137 HB3 0.04 -0.07 -0.02 -0.04 1.79 1.70 1j1zC1 LYS 137 HG2 0.05 -0.06 -0.02 -0.04 1.46 1.38 1j1zC1 LYS 137 HG3 0.06 -0.03 0.01 -0.04 1.46 1.47 1j1zC1 LYS 137 HD2 0.05 -0.08 0.01 -0.04 1.69 1.62 1j1zC1 LYS 137 HD3 0.07 0.17 -0.26 -0.04 1.68 1.61 1j1zC1 LYS 137 HE2 0.03 0.52 0.31 -0.04 2.99 3.81 1j1zC1 LYS 137 HE3 0.03 -0.16 0.08 -0.04 2.99 2.90 1j1zC1 VAL 138 H 0.08 0.22 0.16 -0.55 8.24 8.16 1j1zC1 VAL 138 HA -0.04 0.25 1.12 -0.75 4.13 4.70 1j1zC1 VAL 138 HB 0.02 0.02 0.04 -0.04 2.12 2.16 1j1zC1 VAL 138 HG13 -0.02 -0.04 -0.29 -0.04 0.97 0.58 1j1zC1 VAL 138 HG23 -0.24 0.01 -0.23 -0.04 0.95 0.45 1j1zC1 ILE 139 H -0.10 0.65 0.37 -0.55 8.25 8.63 1j1zC1 ILE 139 HA -0.02 0.18 0.97 -0.75 4.18 4.56 1j1zC1 ILE 139 HB -0.13 -0.01 0.06 -0.04 1.89 1.77 1j1zC1 ILE 139 HG12 0.00 0.06 -0.16 -0.04 1.49 1.36 1j1zC1 ILE 139 HG13 -0.08 -0.04 -0.41 -0.04 1.21 0.64 1j1zC1 ILE 139 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.72 1j1zC1 ILE 139 HD13 -0.56 0.01 -0.16 -0.04 0.88 0.13 1j1zC1 ALA 140 H -0.11 0.26 0.02 -0.55 8.40 8.02 1j1zC1 ALA 140 HA -0.53 0.26 0.97 -0.75 4.34 4.30 1j1zC1 ALA 140 HB3 -0.18 0.02 0.05 -0.04 1.41 1.27 1j1zC1 PRO 141 HA -0.97 0.07 0.37 -0.51 4.44 3.40 1j1zC1 PRO 141 HB2 -0.99 -0.03 0.04 -0.04 2.28 1.27 1j1zC1 PRO 141 HB3 -1.20 0.06 0.03 -0.04 2.02 0.87 1j1zC1 PRO 141 HG2 -0.13 0.05 -0.03 -0.04 2.03 1.88 1j1zC1 PRO 141 HG3 -0.13 0.09 -0.05 -0.04 2.03 1.90 1j1zC1 PRO 141 HD2 -0.34 0.29 0.25 -0.04 3.68 3.84 1j1zC1 PRO 141 HD3 -0.26 0.30 -0.25 -0.04 3.65 3.40 1j1zC1 TRP 142 H -0.55 0.18 -0.24 -0.55 7.97 6.81 1j1zC1 TRP 142 HA -1.86 0.06 0.36 -0.75 4.62 2.42 1j1zC1 TRP 142 HB2 -0.40 0.17 0.00 -0.04 3.23 2.97 1j1zC1 TRP 142 HB3 -0.30 -0.12 0.03 -0.04 3.23 2.80 1j1zC1 TRP 142 HD1 -0.38 -0.01 -0.18 -0.04 7.22 6.61 1j1zC1 TRP 142 HE1 0.05 -0.04 -0.03 -0.04 10.20 10.13 1j1zC1 TRP 142 HE3 0.08 0.05 0.05 -0.04 7.59 7.72 1j1zC1 TRP 142 HZ2 0.15 -0.06 0.00 -0.04 7.44 7.50 1j1zC1 TRP 142 HZ3 0.17 0.01 -0.02 -0.04 7.13 7.26 1j1zC1 TRP 142 HH2 0.12 -0.02 -0.02 -0.04 7.19 7.23 1j1zC1 ARG 143 H -0.33 0.47 -0.29 -0.55 8.46 7.76 1j1zC1 ARG 143 HA -0.08 0.12 0.76 -0.75 4.34 4.39 1j1zC1 ARG 143 HB2 -0.10 0.11 0.10 -0.04 1.90 1.97 1j1zC1 ARG 143 HB3 -0.04 0.03 0.07 -0.04 1.80 1.83 1j1zC1 ARG 143 HG2 -0.02 -0.09 -0.07 -0.04 1.67 1.46 1j1zC1 ARG 143 HG3 -0.04 -0.06 -0.08 -0.04 1.67 1.45 1j1zC1 ARG 143 HD2 -0.00 0.05 0.02 -0.04 3.22 3.25 1j1zC1 ARG 143 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.11 1j1zC1 GLU 144 H -0.42 0.07 -0.07 -0.55 8.60 7.64 1j1zC1 GLU 144 HA 0.01 0.23 0.89 -0.75 4.29 4.66 1j1zC1 GLU 144 HB2 -0.02 -0.08 -0.06 -0.04 2.09 1.90 1j1zC1 GLU 144 HB3 0.28 0.03 0.02 -0.04 1.99 2.27 1j1zC1 GLU 144 HG2 0.04 0.07 -0.14 -0.04 2.34 2.27 1j1zC1 GLU 144 HG3 -0.07 0.03 -0.16 -0.04 2.34 2.10 1j1zC1 TRP 145 H -0.59 0.57 0.11 -0.55 7.97 7.51 1j1zC1 TRP 145 HA 0.06 0.17 0.67 -0.75 4.62 4.78 1j1zC1 TRP 145 HB2 -0.76 -0.17 0.15 -0.04 3.23 2.41 1j1zC1 TRP 145 HB3 -1.56 -0.01 0.08 -0.04 3.23 1.69 1j1zC1 TRP 145 HD1 -0.26 0.11 -0.44 -0.04 7.22 6.58 1j1zC1 TRP 145 HE1 -0.44 0.00 -0.04 -0.04 10.20 9.68 1j1zC1 TRP 145 HE3 -1.42 0.05 -0.07 -0.04 7.59 6.11 1j1zC1 TRP 145 HZ2 -2.72 -0.05 -0.05 -0.04 7.44 4.58 1j1zC1 TRP 145 HZ3 -0.43 -0.01 -0.10 -0.04 7.13 6.55 1j1zC1 TRP 145 HH2 -0.85 -0.03 -0.05 -0.04 7.19 6.22 1j1zC1 SER 146 H -0.28 0.06 0.12 -0.55 8.46 7.82 1j1zC1 SER 146 HA 0.03 0.33 0.92 -0.75 4.49 5.02 1j1zC1 SER 146 HB2 -0.06 -0.02 0.11 -0.04 3.95 3.94 1j1zC1 SER 146 HB3 -0.01 0.09 -0.04 -0.04 3.93 3.92 1j1zC1 PHE 147 H -0.94 0.00 -0.07 -0.55 8.34 6.77 1j1zC1 PHE 147 HA -0.22 0.03 0.35 -0.75 4.62 4.02 1j1zC1 PHE 147 HB2 -0.89 -0.00 -0.02 -0.04 3.15 2.20 1j1zC1 PHE 147 HB3 -0.46 -0.02 -0.08 -0.04 3.06 2.45 1j1zC1 PHE 147 HD2 -1.96 0.00 -0.08 -0.04 7.28 5.20 1j1zC1 PHE 147 HE2 -0.94 0.04 -0.05 -0.04 7.38 6.38 1j1zC1 PHE 147 HZ -1.71 0.08 -0.03 -0.04 7.32 5.62 1j1zC1 GLN 148 H 0.05 0.16 0.14 -0.55 8.47 8.27 1j1zC1 GLN 148 HA 0.08 0.17 0.83 -0.75 4.36 4.69 1j1zC1 GLN 148 HB2 0.03 -0.06 0.23 -0.04 2.15 2.31 1j1zC1 GLN 148 HB3 0.05 -0.02 0.07 -0.04 2.02 2.08 1j1zC1 GLN 148 HG2 0.05 0.08 -0.08 -0.04 2.40 2.40 1j1zC1 GLN 148 HG3 0.02 0.16 -0.04 -0.04 2.39 2.49 1j1zC1 GLN 148 HE21 0.02 -0.02 0.02 -0.04 6.97 6.95 1j1zC1 GLN 148 HE22 0.02 0.01 0.04 -0.04 7.69 7.71 1j1zC1 GLY 149 H 0.08 0.18 -0.01 -0.55 8.43 8.14 1j1zC1 GLY 149 HA2 0.05 0.04 0.38 -0.51 4.01 3.97 1j1zC1 GLY 149 HA3 0.02 0.19 0.78 -0.51 4.01 4.49 1j1zC1 ARG 150 H 0.03 0.19 0.17 -0.55 8.46 8.30 1j1zC1 ARG 150 HA -0.02 0.10 0.46 -0.75 4.34 4.13 1j1zC1 ARG 150 HB2 0.04 0.02 0.14 -0.04 1.90 2.05 1j1zC1 ARG 150 HB3 0.00 0.03 0.09 -0.04 1.80 1.88 1j1zC1 ARG 150 HG2 0.01 0.06 -0.01 -0.04 1.67 1.70 1j1zC1 ARG 150 HG3 -0.01 0.01 -0.06 -0.04 1.67 1.57 1j1zC1 ARG 150 HD2 0.06 -0.03 0.03 -0.04 3.22 3.25 1j1zC1 ARG 150 HD3 0.08 0.02 0.01 -0.04 3.22 3.29 1j1zC1 LYS 151 H -0.01 0.00 -0.00 -0.55 8.42 7.85 1j1zC1 LYS 151 HA -0.03 0.10 0.37 -0.75 4.32 4.00 1j1zC1 LYS 151 HB2 -0.01 0.06 0.04 -0.04 1.87 1.92 1j1zC1 LYS 151 HB3 -0.01 0.09 0.07 -0.04 1.79 1.89 1j1zC1 LYS 151 HG2 0.00 0.11 0.07 -0.04 1.46 1.60 1j1zC1 LYS 151 HG3 -0.00 0.03 0.10 -0.04 1.46 1.54 1j1zC1 LYS 151 HD2 -0.00 0.00 0.15 -0.04 1.69 1.80 1j1zC1 LYS 151 HD3 0.01 0.18 0.11 -0.04 1.68 1.94 1j1zC1 LYS 151 HE2 0.01 0.05 0.10 -0.04 2.99 3.11 1j1zC1 LYS 151 HE3 0.02 -0.11 0.15 -0.04 2.99 3.02 1j1zC1 GLU 152 H -0.04 0.16 -0.34 -0.55 8.60 7.84 1j1zC1 GLU 152 HA -0.02 0.07 0.35 -0.75 4.29 3.93 1j1zC1 GLU 152 HB2 -0.03 0.10 -0.08 -0.04 2.09 2.04 1j1zC1 GLU 152 HB3 0.08 -0.00 -0.08 -0.04 1.99 1.95 1j1zC1 GLU 152 HG2 0.04 0.02 0.04 -0.04 2.34 2.40 1j1zC1 GLU 152 HG3 0.01 -0.02 0.07 -0.04 2.34 2.37 1j1zC1 MET 153 H -0.26 0.29 -0.25 -0.55 8.47 7.69 1j1zC1 MET 153 HA -1.02 0.04 0.39 -0.75 4.52 3.18 1j1zC1 MET 153 HB2 -0.31 0.10 0.12 -0.04 2.15 2.02 1j1zC1 MET 153 HB3 -0.52 -0.03 -0.02 -0.04 2.03 1.42 1j1zC1 MET 153 HG2 -1.53 -0.01 -0.01 -0.04 2.63 1.04 1j1zC1 MET 153 HG3 -0.60 0.05 -0.01 -0.04 2.56 1.96 1j1zC1 MET 153 HE3 -0.01 -0.01 -0.13 -0.04 2.10 1.91 1j1zC1 ILE 154 H -0.14 0.50 -0.23 -0.55 8.25 7.83 1j1zC1 ILE 154 HA -0.08 0.02 0.41 -0.75 4.18 3.78 1j1zC1 ILE 154 HB -0.05 0.16 0.20 -0.04 1.89 2.16 1j1zC1 ILE 154 HG12 -0.05 -0.06 0.01 -0.04 1.49 1.34 1j1zC1 ILE 154 HG13 -0.07 0.40 0.06 -0.04 1.21 1.55 1j1zC1 ILE 154 HG23 -0.03 -0.01 -0.05 -0.04 0.93 0.80 1j1zC1 ILE 154 HD13 -0.03 -0.04 -0.09 -0.04 0.88 0.68 1j1zC1 ALA 155 H -0.05 0.59 0.00 -0.55 8.40 8.39 1j1zC1 ALA 155 HA -0.02 0.01 0.35 -0.75 4.34 3.93 1j1zC1 ALA 155 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1j1zC1 TYR 156 H 0.04 0.66 -0.05 -0.55 8.29 8.38 1j1zC1 TYR 156 HA 0.06 0.02 0.34 -0.75 4.56 4.22 1j1zC1 TYR 156 HB2 0.04 -0.03 0.09 -0.04 3.06 3.12 1j1zC1 TYR 156 HB3 -0.42 0.05 0.09 -0.04 2.98 2.66 1j1zC1 TYR 156 HD2 0.05 0.02 -0.13 -0.04 7.15 7.04 1j1zC1 TYR 156 HE2 0.09 0.02 -0.01 -0.04 6.85 6.91 1j1zC1 ALA 157 H -0.00 0.30 -0.71 -0.55 8.40 7.44 1j1zC1 ALA 157 HA 0.03 0.03 0.55 -0.75 4.34 4.19 1j1zC1 ALA 157 HB3 -0.03 0.03 0.15 -0.04 1.41 1.52 1j1zC1 GLU 158 H -0.02 0.81 0.24 -0.55 8.60 9.08 1j1zC1 GLU 158 HA -0.02 -0.02 0.42 -0.75 4.29 3.92 1j1zC1 GLU 158 HB2 -0.03 0.07 0.10 -0.04 2.09 2.19 1j1zC1 GLU 158 HB3 -0.03 -0.04 0.05 -0.04 1.99 1.93 1j1zC1 GLU 158 HG2 -0.02 -0.02 0.04 -0.04 2.34 2.30 1j1zC1 GLU 158 HG3 -0.02 0.04 0.06 -0.04 2.34 2.38 1j1zC1 ALA 159 H -0.05 0.41 -0.61 -0.55 8.40 7.61 1j1zC1 ALA 159 HA -0.11 0.01 0.46 -0.75 4.34 3.94 1j1zC1 ALA 159 HB3 -0.20 0.02 0.02 -0.04 1.41 1.21 1j1zC1 HIS 160 H 0.01 0.39 -0.15 -0.55 8.41 8.12 1j1zC1 HIS 160 HA -0.11 0.13 0.75 -0.75 4.63 4.65 1j1zC1 HIS 160 HB2 -0.14 0.02 0.10 -0.04 3.26 3.20 1j1zC1 HIS 160 HB3 -0.10 0.01 0.17 -0.04 3.20 3.25 1j1zC1 HIS 160 HD2 -0.11 0.02 0.03 -0.04 6.97 6.86 1j1zC1 HIS 160 HE1 -1.22 -0.10 0.01 -0.04 7.75 6.39 1j1zC1 GLY 161 H -0.02 0.17 -0.65 -0.55 8.43 7.39 1j1zC1 GLY 161 HA2 -0.01 -0.01 0.24 -0.51 4.01 3.71 1j1zC1 GLY 161 HA3 -0.00 0.04 0.39 -0.51 4.01 3.92 1j1zC1 ILE 162 H 0.00 0.27 -0.13 -0.55 8.25 7.85 1j1zC1 ILE 162 HA 0.02 0.24 0.90 -0.75 4.18 4.58 1j1zC1 ILE 162 HB 0.01 -0.11 -0.02 -0.04 1.89 1.74 1j1zC1 ILE 162 HG12 0.03 0.10 -0.15 -0.04 1.49 1.42 1j1zC1 ILE 162 HG13 0.03 0.05 -0.49 -0.04 1.21 0.77 1j1zC1 ILE 162 HG23 0.03 0.00 -0.11 -0.04 0.93 0.82 1j1zC1 ILE 162 HD13 0.02 -0.03 -0.11 -0.04 0.88 0.71 1j1zC1 PRO 163 HA 0.00 0.00 0.37 -0.51 4.44 4.30 1j1zC1 PRO 163 HB2 0.01 -0.04 0.02 -0.04 2.28 2.23 1j1zC1 PRO 163 HB3 0.00 0.01 0.02 -0.04 2.02 2.02 1j1zC1 PRO 163 HG2 0.02 0.02 0.06 -0.04 2.03 2.08 1j1zC1 PRO 163 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 1j1zC1 PRO 163 HD2 0.03 0.08 0.17 -0.04 3.68 3.91 1j1zC1 PRO 163 HD3 0.02 0.32 0.19 -0.04 3.65 4.14 1j1zC1 VAL 164 H -0.01 0.22 0.20 -0.55 8.24 8.10 1j1zC1 VAL 164 HA -0.01 0.15 0.90 -0.75 4.13 4.43 1j1zC1 VAL 164 HB -0.02 -0.04 0.03 -0.04 2.12 2.05 1j1zC1 VAL 164 HG13 -0.02 0.10 -0.13 -0.04 0.97 0.88 1j1zC1 VAL 164 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.91 1j1zC1 PRO 165 HA -0.01 0.08 0.15 -0.51 4.44 4.15 1j1zC1 PRO 165 HB2 -0.02 0.03 0.08 -0.04 2.28 2.33 1j1zC1 PRO 165 HB3 -0.02 0.05 0.14 -0.04 2.02 2.15 1j1zC1 PRO 165 HG2 -0.01 -0.00 0.09 -0.04 2.03 2.06 1j1zC1 PRO 165 HG3 -0.01 0.03 0.10 -0.04 2.03 2.10 1j1zC1 PRO 165 HD2 -0.01 0.11 0.14 -0.04 3.68 3.87 1j1zC1 PRO 165 HD3 -0.01 0.15 0.21 -0.04 3.65 3.96 1j1zC1 PRO 171 HA -0.10 -0.08 0.26 -0.51 4.44 4.01 1j1zC1 PRO 171 HB2 -0.25 -0.00 -0.02 -0.04 2.28 1.96 1j1zC1 PRO 171 HB3 -0.17 0.01 0.08 -0.04 2.02 1.90 1j1zC1 PRO 171 HG2 -1.43 0.03 0.00 -0.04 2.03 0.58 1j1zC1 PRO 171 HG3 -0.46 0.05 0.01 -0.04 2.03 1.59 1j1zC1 PRO 171 HD2 -0.32 0.02 0.15 -0.04 3.68 3.49 1j1zC1 PRO 171 HD3 -0.21 0.02 0.11 -0.04 3.65 3.54 1j1zC1 TYR 172 H -0.39 0.40 0.19 -0.55 8.29 7.93 1j1zC1 TYR 172 HA -0.02 -0.05 0.09 -0.75 4.56 3.83 1j1zC1 TYR 172 HB2 -0.01 -0.01 0.02 -0.04 3.06 3.02 1j1zC1 TYR 172 HB3 -0.03 0.14 0.06 -0.04 2.98 3.11 1j1zC1 TYR 172 HD2 -0.01 0.05 -0.38 -0.04 7.15 6.76 1j1zC1 TYR 172 HE2 0.01 0.02 -0.10 -0.04 6.85 6.74 1j1zC1 SER 173 H 0.12 0.72 0.34 -0.55 8.46 9.09 1j1zC1 SER 173 HA 0.04 0.11 0.85 -0.75 4.49 4.74 1j1zC1 SER 173 HB2 -0.01 -0.06 0.11 -0.04 3.95 3.96 1j1zC1 SER 173 HB3 -0.01 0.14 0.18 -0.04 3.93 4.20 1j1zC1 MET 174 H -0.02 0.18 0.26 -0.55 8.47 8.34 1j1zC1 MET 174 HA -0.25 0.52 1.08 -0.75 4.52 5.12 1j1zC1 MET 174 HB2 -0.04 -0.07 0.06 -0.04 2.15 2.06 1j1zC1 MET 174 HB3 -0.23 -0.03 0.01 -0.04 2.03 1.73 1j1zC1 MET 174 HG2 -0.39 0.09 -0.02 -0.04 2.63 2.27 1j1zC1 MET 174 HG3 0.28 -0.03 -0.42 -0.04 2.56 2.35 1j1zC1 MET 174 HE3 -0.06 -0.02 -0.05 -0.04 2.10 1.93 1j1zC1 ASP 175 H -0.29 0.46 0.30 -0.55 8.40 8.33 1j1zC1 ASP 175 HA -0.08 0.14 0.78 -0.75 4.63 4.71 1j1zC1 ASP 175 HB2 -0.04 0.03 -0.07 -0.04 2.71 2.59 1j1zC1 ASP 175 HB3 -0.01 -0.09 0.09 -0.04 2.70 2.65 1j1zC1 ALA 176 H -0.07 0.20 0.18 -0.55 8.40 8.17 1j1zC1 ALA 176 HA -0.02 0.30 1.20 -0.75 4.34 5.07 1j1zC1 ALA 176 HB3 -0.06 0.04 0.06 -0.04 1.41 1.41 1j1zC1 ASN 177 H 0.10 0.76 0.36 -0.55 8.53 9.20 1j1zC1 ASN 177 HA -0.04 -0.07 -0.01 -0.75 4.76 3.88 1j1zC1 ASN 177 HB2 -0.20 0.09 0.21 -0.04 2.88 2.94 1j1zC1 ASN 177 HB3 -0.16 0.04 -0.11 -0.04 2.79 2.53 1j1zC1 ASN 177 HD21 0.04 0.29 -0.27 -0.04 7.03 7.05 1j1zC1 ASN 177 HD22 -0.10 -0.03 -0.16 -0.04 7.74 7.41 1j1zC1 LEU 178 H 0.12 0.55 0.35 -0.55 8.37 8.84 1j1zC1 LEU 178 HA 0.09 0.13 0.40 -0.75 4.35 4.21 1j1zC1 LEU 178 HB2 0.28 -0.00 0.14 -0.04 1.64 2.01 1j1zC1 LEU 178 HB3 0.10 0.03 -0.05 -0.04 1.64 1.68 1j1zC1 LEU 178 HG 0.07 -0.13 -0.03 -0.04 1.64 1.51 1j1zC1 LEU 178 HD13 0.05 -0.00 0.01 -0.04 0.93 0.95 1j1zC1 LEU 178 HD23 0.05 0.03 0.02 -0.04 0.89 0.95 1j1zC1 LEU 179 H 0.27 -0.01 -0.33 -0.55 8.37 7.76 1j1zC1 LEU 179 HA 0.07 0.12 0.62 -0.75 4.35 4.40 1j1zC1 LEU 179 HB2 0.11 -0.04 0.03 -0.04 1.64 1.71 1j1zC1 LEU 179 HB3 -0.03 -0.05 -0.09 -0.04 1.64 1.43 1j1zC1 LEU 179 HG -0.12 -0.02 -0.04 -0.04 1.64 1.42 1j1zC1 LEU 179 HD13 -0.15 0.01 -0.15 -0.04 0.93 0.60 1j1zC1 LEU 179 HD23 0.00 0.00 0.03 -0.04 0.89 0.89 1j1zC1 HIS 180 H 0.30 0.11 0.01 -0.55 8.41 8.29 1j1zC1 HIS 180 HA 0.10 0.26 0.61 -0.75 4.63 4.85 1j1zC1 HIS 180 HB2 0.18 0.18 0.08 -0.04 3.26 3.66 1j1zC1 HIS 180 HB3 0.11 0.01 -0.40 -0.04 3.20 2.88 1j1zC1 HIS 180 HD2 0.44 0.03 -0.13 -0.04 6.97 7.26 1j1zC1 HIS 180 HE1 0.10 0.03 -0.34 -0.04 7.75 7.50 1j1zC1 ILE 181 H -0.01 0.41 0.35 -0.55 8.25 8.45 1j1zC1 ILE 181 HA -0.29 0.25 0.97 -0.75 4.18 4.35 1j1zC1 ILE 181 HB 0.03 -0.07 0.20 -0.04 1.89 2.01 1j1zC1 ILE 181 HG12 -0.05 0.03 0.13 -0.04 1.49 1.56 1j1zC1 ILE 181 HG13 0.04 0.01 -0.28 -0.04 1.21 0.94 1j1zC1 ILE 181 HG23 -0.64 0.00 -0.12 -0.04 0.93 0.14 1j1zC1 ILE 181 HD13 0.05 -0.04 -0.00 -0.04 0.88 0.85 1j1zC1 SER 182 H -0.50 0.64 0.38 -0.55 8.46 8.42 1j1zC1 SER 182 HA -0.38 0.29 1.09 -0.75 4.49 4.73 1j1zC1 SER 182 HB2 0.19 -0.10 0.04 -0.04 3.95 4.04 1j1zC1 SER 182 HB3 -0.13 -0.02 0.17 -0.04 3.93 3.91 1j1zC1 TYR 183 H -0.38 0.70 0.44 -0.55 8.29 8.50 1j1zC1 TYR 183 HA -0.22 0.41 1.09 -0.75 4.56 5.09 1j1zC1 TYR 183 HB2 -0.46 -0.03 0.15 -0.04 3.06 2.68 1j1zC1 TYR 183 HB3 -0.60 0.03 0.03 -0.04 2.98 2.40 1j1zC1 TYR 183 HD2 -0.49 0.08 -0.14 -0.04 7.15 6.56 1j1zC1 TYR 183 HE2 -0.10 0.02 -0.10 -0.04 6.85 6.63 1j1zC1 GLU 184 H -0.03 0.49 0.33 -0.55 8.60 8.85 1j1zC1 GLU 184 HA -0.07 0.22 0.60 -0.75 4.29 4.29 1j1zC1 GLU 184 HB2 -0.04 0.04 0.11 -0.04 2.09 2.16 1j1zC1 GLU 184 HB3 -0.13 0.08 0.07 -0.04 1.99 1.97 1j1zC1 GLU 184 HG2 -0.08 -0.07 -0.24 -0.04 2.34 1.91 1j1zC1 GLU 184 HG3 -0.04 -0.04 -0.19 -0.04 2.34 2.03 1j1zC1 GLY 185 H -0.00 0.25 0.12 -0.55 8.43 8.26 1j1zC1 GLY 185 HA2 0.01 0.07 0.38 -0.51 4.01 3.97 1j1zC1 GLY 185 HA3 0.02 0.09 0.77 -0.51 4.01 4.38 1j1zC1 GLY 186 H 0.03 0.09 0.14 -0.55 8.43 8.14 1j1zC1 GLY 186 HA2 0.02 0.02 0.33 -0.51 4.01 3.88 1j1zC1 GLY 186 HA3 0.04 0.29 0.31 -0.51 4.01 4.15 1j1zC1 VAL 187 H 0.05 0.52 0.36 -0.55 8.24 8.62 1j1zC1 VAL 187 HA 0.03 0.01 0.39 -0.75 4.13 3.81 1j1zC1 VAL 187 HB 0.02 0.04 0.11 -0.04 2.12 2.25 1j1zC1 VAL 187 HG13 0.02 -0.01 0.13 -0.04 0.97 1.07 1j1zC1 VAL 187 HG23 0.11 0.08 0.03 -0.04 0.95 1.13 1j1zC1 LEU 188 H 0.05 0.39 -0.30 -0.55 8.37 7.96 1j1zC1 LEU 188 HA -0.03 0.21 0.42 -0.75 4.35 4.20 1j1zC1 LEU 188 HB2 0.00 0.23 0.07 -0.04 1.64 1.90 1j1zC1 LEU 188 HB3 -0.04 -0.01 -0.02 -0.04 1.64 1.53 1j1zC1 LEU 188 HG -0.14 0.03 -0.06 -0.04 1.64 1.43 1j1zC1 LEU 188 HD13 -0.13 0.02 -0.08 -0.04 0.93 0.70 1j1zC1 LEU 188 HD23 -0.19 -0.01 -0.27 -0.04 0.89 0.37 1j1zC1 GLU 189 H 0.02 0.51 -0.43 -0.55 8.60 8.16 1j1zC1 GLU 189 HA 0.02 -0.04 0.35 -0.75 4.29 3.86 1j1zC1 GLU 189 HB2 0.03 0.13 0.02 -0.04 2.09 2.23 1j1zC1 GLU 189 HB3 0.03 -0.03 0.10 -0.04 1.99 2.04 1j1zC1 GLU 189 HG2 0.02 -0.06 0.07 -0.04 2.34 2.33 1j1zC1 GLU 189 HG3 0.02 -0.07 -0.15 -0.04 2.34 2.10 1j1zC1 ASP 190 H 0.03 0.29 -0.54 -0.55 8.40 7.64 1j1zC1 ASP 190 HA 0.06 0.15 0.80 -0.75 4.63 4.89 1j1zC1 ASP 190 HB2 0.05 -0.01 0.04 -0.04 2.71 2.75 1j1zC1 ASP 190 HB3 0.05 0.13 0.17 -0.04 2.70 3.02 1j1zC1 PRO 191 HA 0.05 0.12 0.31 -0.51 4.44 4.41 1j1zC1 PRO 191 HB2 0.13 -0.01 -0.01 -0.04 2.28 2.35 1j1zC1 PRO 191 HB3 0.08 0.01 0.05 -0.04 2.02 2.12 1j1zC1 PRO 191 HG2 0.06 0.00 0.07 -0.04 2.03 2.12 1j1zC1 PRO 191 HG3 0.05 0.01 0.03 -0.04 2.03 2.08 1j1zC1 PRO 191 HD2 0.08 0.01 0.23 -0.04 3.68 3.96 1j1zC1 PRO 191 HD3 0.05 0.66 0.41 -0.04 3.65 4.73 1j1zC1 TRP 192 H 0.26 0.02 -0.46 -0.55 7.97 7.24 1j1zC1 TRP 192 HA -0.01 0.16 0.63 -0.75 4.62 4.65 1j1zC1 TRP 192 HB2 -0.00 -0.03 0.00 -0.04 3.23 3.16 1j1zC1 TRP 192 HB3 -0.00 -0.02 -0.02 -0.04 3.23 3.15 1j1zC1 TRP 192 HD1 -0.00 -0.01 -0.07 -0.04 7.22 7.10 1j1zC1 TRP 192 HE1 -0.00 -0.02 0.01 -0.04 10.20 10.15 1j1zC1 TRP 192 HE3 -0.00 0.02 -0.01 -0.04 7.59 7.55 1j1zC1 TRP 192 HZ2 -0.00 -0.01 0.02 -0.04 7.44 7.40 1j1zC1 TRP 192 HZ3 -0.00 0.00 0.00 -0.04 7.13 7.09 1j1zC1 TRP 192 HH2 -0.00 -0.01 0.01 -0.04 7.19 7.15 1j1zC1 ALA 193 H 0.07 0.59 -0.22 -0.55 8.40 8.28 1j1zC1 ALA 193 HA -0.10 0.02 0.77 -0.75 4.34 4.27 1j1zC1 ALA 193 HB3 0.02 0.02 0.09 -0.04 1.41 1.49 1j1zC1 GLU 194 H -0.17 0.07 0.14 -0.55 8.60 8.09 1j1zC1 GLU 194 HA -0.12 0.06 0.33 -0.75 4.29 3.81 1j1zC1 GLU 194 HB2 -0.17 -0.01 0.11 -0.04 2.09 1.98 1j1zC1 GLU 194 HB3 -0.11 -0.07 0.09 -0.04 1.99 1.86 1j1zC1 GLU 194 HG2 -0.07 0.24 -0.15 -0.04 2.34 2.31 1j1zC1 GLU 194 HG3 -0.08 -0.01 0.07 -0.04 2.34 2.28 1j1zC1 PRO 195 HA -0.13 0.12 0.41 -0.51 4.44 4.33 1j1zC1 PRO 195 HB2 -0.14 -0.05 -0.05 -0.04 2.28 2.00 1j1zC1 PRO 195 HB3 -0.32 -0.01 0.04 -0.04 2.02 1.68 1j1zC1 PRO 195 HG2 -0.05 -0.02 0.03 -0.04 2.03 1.94 1j1zC1 PRO 195 HG3 -0.12 0.09 0.03 -0.04 2.03 1.98 1j1zC1 PRO 195 HD2 -0.05 0.04 0.15 -0.04 3.68 3.78 1j1zC1 PRO 195 HD3 -0.08 0.16 0.16 -0.04 3.65 3.84 1j1zC1 PRO 196 HA -0.05 0.03 0.46 -0.51 4.44 4.37 1j1zC1 PRO 196 HB2 -0.01 0.11 -0.05 -0.04 2.28 2.29 1j1zC1 PRO 196 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1j1zC1 PRO 196 HG2 -0.12 -0.04 0.04 -0.04 2.03 1.86 1j1zC1 PRO 196 HG3 0.09 0.01 0.01 -0.04 2.03 2.10 1j1zC1 PRO 196 HD2 -0.23 0.03 0.14 -0.04 3.68 3.58 1j1zC1 PRO 196 HD3 -0.06 0.18 0.09 -0.04 3.65 3.82 1j1zC1 LYS 197 H -0.03 0.10 0.15 -0.55 8.42 8.09 1j1zC1 LYS 197 HA -0.01 0.00 0.38 -0.75 4.32 3.93 1j1zC1 LYS 197 HB2 -0.02 0.03 0.14 -0.04 1.87 1.98 1j1zC1 LYS 197 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.82 1j1zC1 LYS 197 HG2 -0.01 0.01 -0.05 -0.04 1.46 1.37 1j1zC1 LYS 197 HG3 -0.00 0.01 -0.08 -0.04 1.46 1.35 1j1zC1 LYS 197 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1j1zC1 LYS 197 HD3 -0.01 0.01 0.05 -0.04 1.68 1.69 1j1zC1 LYS 197 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1j1zC1 LYS 197 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 1j1zC1 GLY 198 H 0.02 0.08 0.16 -0.55 8.43 8.15 1j1zC1 GLY 198 HA2 0.01 0.03 0.31 -0.51 4.01 3.85 1j1zC1 GLY 198 HA3 -0.00 0.10 0.42 -0.51 4.01 4.02 1j1zC1 MET 199 H -0.15 0.26 -0.17 -0.55 8.47 7.86 1j1zC1 MET 199 HA -0.12 0.08 0.42 -0.75 4.52 4.14 1j1zC1 MET 199 HB2 -0.36 0.08 0.00 -0.04 2.15 1.83 1j1zC1 MET 199 HB3 -0.74 -0.04 0.04 -0.04 2.03 1.25 1j1zC1 MET 199 HG2 -1.67 -0.06 -0.36 -0.04 2.63 0.50 1j1zC1 MET 199 HG3 -1.09 -0.03 -0.07 -0.04 2.56 1.33 1j1zC1 MET 199 HE3 -1.36 -0.01 -0.09 -0.04 2.10 0.60 1j1zC1 PHE 200 H -0.25 0.00 -0.08 -0.55 8.34 7.47 1j1zC1 PHE 200 HA -0.26 -0.07 0.31 -0.75 4.62 3.84 1j1zC1 PHE 200 HB2 -0.10 0.04 -0.01 -0.04 3.15 3.04 1j1zC1 PHE 200 HB3 -0.05 -0.03 -0.06 -0.04 3.06 2.87 1j1zC1 PHE 200 HD2 -0.10 -0.07 -0.03 -0.04 7.28 7.04 1j1zC1 PHE 200 HE2 -0.11 0.02 -0.13 -0.04 7.38 7.12 1j1zC1 PHE 200 HZ -0.14 0.03 -0.07 -0.04 7.32 7.10 1j1zC1 ARG 201 H 0.27 -0.10 0.17 -0.55 8.46 8.24 1j1zC1 ARG 201 HA 0.09 0.29 0.86 -0.75 4.34 4.83 1j1zC1 ARG 201 HB2 0.16 -0.12 0.08 -0.04 1.90 1.98 1j1zC1 ARG 201 HB3 0.09 0.01 -0.03 -0.04 1.80 1.82 1j1zC1 ARG 201 HG2 0.09 0.06 -0.09 -0.04 1.67 1.69 1j1zC1 ARG 201 HG3 0.16 0.24 -0.14 -0.04 1.67 1.89 1j1zC1 ARG 201 HD2 0.20 -0.06 -0.03 -0.04 3.22 3.30 1j1zC1 ARG 201 HD3 0.09 -0.04 -0.03 -0.04 3.22 3.20 1j1zC1 MET 202 H 0.18 -0.04 0.13 -0.55 8.47 8.19 1j1zC1 MET 202 HA 0.07 0.14 0.49 -0.75 4.52 4.46 1j1zC1 MET 202 HB2 0.10 -0.04 0.07 -0.04 2.15 2.23 1j1zC1 MET 202 HB3 0.13 -0.00 0.01 -0.04 2.03 2.12 1j1zC1 MET 202 HG2 0.07 0.03 -0.02 -0.04 2.63 2.67 1j1zC1 MET 202 HG3 0.07 0.01 0.02 -0.04 2.56 2.61 1j1zC1 MET 202 HE3 0.08 0.02 -0.09 -0.04 2.10 2.07 1j1zC1 THR 203 H 0.12 -0.05 -0.23 -0.55 8.28 7.57 1j1zC1 THR 203 HA 0.02 0.26 1.18 -0.75 4.39 5.10 1j1zC1 THR 203 HB -0.07 0.10 -0.07 -0.04 4.32 4.24 1j1zC1 THR 203 HG23 0.02 -0.02 -0.21 -0.04 1.22 0.98 1j1zC1 GLN 204 H -0.02 0.69 0.20 -0.55 8.47 8.80 1j1zC1 GLN 204 HA -0.02 -0.01 0.34 -0.75 4.36 3.92 1j1zC1 GLN 204 HB2 -0.04 -0.07 0.05 -0.04 2.15 2.05 1j1zC1 GLN 204 HB3 -0.06 0.09 0.04 -0.04 2.02 2.06 1j1zC1 GLN 204 HG2 -0.08 0.20 -0.06 -0.04 2.40 2.41 1j1zC1 GLN 204 HG3 -0.07 0.08 -0.55 -0.04 2.39 1.81 1j1zC1 GLN 204 HE21 -0.03 -0.10 0.02 -0.04 6.97 6.82 1j1zC1 GLN 204 HE22 -0.05 0.03 0.04 -0.04 7.69 7.67 1j1zC1 ASP 205 H -0.03 0.09 0.06 -0.55 8.40 7.97 1j1zC1 ASP 205 HA -0.11 0.15 0.44 -0.75 4.63 4.36 1j1zC1 ASP 205 HB2 -0.02 0.04 0.10 -0.04 2.71 2.79 1j1zC1 ASP 205 HB3 -0.04 -0.05 0.04 -0.04 2.70 2.61 1j1zC1 PRO 206 HA -0.10 0.12 0.25 -0.51 4.44 4.20 1j1zC1 PRO 206 HB2 -0.09 -0.07 0.06 -0.04 2.28 2.14 1j1zC1 PRO 206 HB3 -0.10 0.17 -0.14 -0.04 2.02 1.90 1j1zC1 PRO 206 HG2 -0.14 0.02 0.09 -0.04 2.03 1.97 1j1zC1 PRO 206 HG3 -0.13 0.19 0.13 -0.04 2.03 2.19 1j1zC1 PRO 206 HD2 -0.12 0.00 0.18 -0.04 3.68 3.70 1j1zC1 PRO 206 HD3 -0.18 0.22 0.25 -0.04 3.65 3.90 1j1zC1 GLU 207 H -0.07 0.08 -0.21 -0.55 8.60 7.85 1j1zC1 GLU 207 HA -0.06 0.11 0.37 -0.75 4.29 3.96 1j1zC1 GLU 207 HB2 -0.04 -0.05 -0.02 -0.04 2.09 1.94 1j1zC1 GLU 207 HB3 -0.04 0.02 0.06 -0.04 1.99 2.00 1j1zC1 GLU 207 HG2 -0.04 0.04 0.03 -0.04 2.34 2.33 1j1zC1 GLU 207 HG3 -0.05 -0.04 0.02 -0.04 2.34 2.23 1j1zC1 GLU 208 H -0.06 0.50 -0.62 -0.55 8.60 7.87 1j1zC1 GLU 208 HA -0.04 0.16 0.84 -0.75 4.29 4.49 1j1zC1 GLU 208 HB2 -0.04 -0.03 0.03 -0.04 2.09 2.02 1j1zC1 GLU 208 HB3 -0.04 -0.03 0.16 -0.04 1.99 2.05 1j1zC1 GLU 208 HG2 -0.03 -0.10 -0.20 -0.04 2.34 1.97 1j1zC1 GLU 208 HG3 -0.02 -0.04 -0.02 -0.04 2.34 2.21 1j1zC1 ALA 209 H -0.09 0.47 -0.18 -0.55 8.40 8.06 1j1zC1 ALA 209 HA -0.12 0.18 0.63 -0.75 4.34 4.28 1j1zC1 ALA 209 HB3 -0.11 -0.03 0.08 -0.04 1.41 1.31 1j1zC1 PRO 210 HA -0.03 -0.06 0.38 -0.51 4.44 4.22 1j1zC1 PRO 210 HB2 0.05 0.12 0.06 -0.04 2.28 2.46 1j1zC1 PRO 210 HB3 0.01 -0.05 0.11 -0.04 2.02 2.05 1j1zC1 PRO 210 HG2 -0.44 -0.00 0.03 -0.04 2.03 1.57 1j1zC1 PRO 210 HG3 -0.14 0.00 0.11 -0.04 2.03 1.96 1j1zC1 PRO 210 HD2 -0.49 0.03 0.14 -0.04 3.68 3.32 1j1zC1 PRO 210 HD3 -0.22 0.28 0.28 -0.04 3.65 3.95 1j1zC1 ASP 211 H 0.04 0.05 0.17 -0.55 8.40 8.12 1j1zC1 ASP 211 HA 0.12 0.16 0.52 -0.75 4.63 4.68 1j1zC1 ASP 211 HB2 0.06 -0.06 0.10 -0.04 2.71 2.76 1j1zC1 ASP 211 HB3 0.08 -0.01 0.07 -0.04 2.70 2.79 1j1zC1 ALA 212 H 0.12 -0.01 -0.14 -0.55 8.40 7.82 1j1zC1 ALA 212 HA 0.08 0.21 0.89 -0.75 4.34 4.77 1j1zC1 ALA 212 HB3 0.07 -0.01 0.04 -0.04 1.41 1.47 1j1zC1 PRO 213 HA 0.18 0.22 0.60 -0.51 4.44 4.93 1j1zC1 PRO 213 HB2 -0.29 -0.03 -0.05 -0.04 2.28 1.86 1j1zC1 PRO 213 HB3 -0.25 0.02 0.04 -0.04 2.02 1.78 1j1zC1 PRO 213 HG2 -0.10 -0.03 0.02 -0.04 2.03 1.88 1j1zC1 PRO 213 HG3 -0.23 0.02 0.03 -0.04 2.03 1.80 1j1zC1 PRO 213 HD2 -0.04 0.02 0.24 -0.04 3.68 3.86 1j1zC1 PRO 213 HD3 -0.25 0.20 0.16 -0.04 3.65 3.72 1j1zC1 GLU 214 H -0.22 0.55 0.34 -0.55 8.60 8.72 1j1zC1 GLU 214 HA 0.03 0.14 0.93 -0.75 4.29 4.64 1j1zC1 GLU 214 HB2 0.21 0.07 -0.03 -0.04 2.09 2.29 1j1zC1 GLU 214 HB3 -0.18 -0.05 0.11 -0.04 1.99 1.83 1j1zC1 GLU 214 HG2 0.06 0.11 -0.20 -0.04 2.34 2.27 1j1zC1 GLU 214 HG3 0.10 -0.02 0.07 -0.04 2.34 2.46 1j1zC1 TYR 215 H 0.19 0.15 0.17 -0.55 8.29 8.25 1j1zC1 TYR 215 HA -0.00 0.31 1.02 -0.75 4.56 5.13 1j1zC1 TYR 215 HB2 0.01 -0.04 0.08 -0.04 3.06 3.07 1j1zC1 TYR 215 HB3 0.01 -0.01 -0.01 -0.04 2.98 2.93 1j1zC1 TYR 215 HD2 0.00 0.01 -0.11 -0.04 7.15 7.01 1j1zC1 TYR 215 HE2 -0.02 0.02 -0.10 -0.04 6.85 6.70 1j1zC1 VAL 216 H 0.12 0.67 0.39 -0.55 8.24 8.87 1j1zC1 VAL 216 HA 0.07 0.10 0.79 -0.75 4.13 4.34 1j1zC1 VAL 216 HB 0.04 0.08 -0.20 -0.04 2.12 2.00 1j1zC1 VAL 216 HG13 0.04 0.01 -0.10 -0.04 0.97 0.88 1j1zC1 VAL 216 HG23 0.04 -0.01 -0.07 -0.04 0.95 0.87 1j1zC1 GLU 217 H 0.05 0.12 0.25 -0.55 8.60 8.48 1j1zC1 GLU 217 HA 0.06 0.47 1.23 -0.75 4.29 5.30 1j1zC1 GLU 217 HB2 0.03 -0.16 0.10 -0.04 2.09 2.02 1j1zC1 GLU 217 HB3 0.03 0.06 -0.01 -0.04 1.99 2.03 1j1zC1 GLU 217 HG2 0.05 0.07 -0.08 -0.04 2.34 2.34 1j1zC1 GLU 217 HG3 0.05 -0.07 -0.24 -0.04 2.34 2.04 1j1zC1 VAL 218 H 0.06 0.58 0.36 -0.55 8.24 8.69 1j1zC1 VAL 218 HA -0.03 0.26 1.12 -0.75 4.13 4.72 1j1zC1 VAL 218 HB 0.10 -0.03 0.09 -0.04 2.12 2.24 1j1zC1 VAL 218 HG13 -0.34 0.03 -0.10 -0.04 0.97 0.52 1j1zC1 VAL 218 HG23 0.02 -0.00 -0.20 -0.04 0.95 0.72 1j1zC1 GLU 219 H -0.08 0.50 0.28 -0.55 8.60 8.75 1j1zC1 GLU 219 HA 0.07 0.29 1.08 -0.75 4.29 4.97 1j1zC1 GLU 219 HB2 0.00 -0.07 -0.04 -0.04 2.09 1.94 1j1zC1 GLU 219 HB3 -0.03 -0.12 0.06 -0.04 1.99 1.86 1j1zC1 GLU 219 HG2 0.07 0.14 -0.21 -0.04 2.34 2.30 1j1zC1 GLU 219 HG3 0.05 0.02 -0.04 -0.04 2.34 2.33 1j1zC1 PHE 220 H 0.23 0.79 0.42 -0.55 8.34 9.22 1j1zC1 PHE 220 HA -0.03 0.20 0.91 -0.75 4.62 4.95 1j1zC1 PHE 220 HB2 -0.04 -0.07 -0.08 -0.04 3.15 2.92 1j1zC1 PHE 220 HB3 -0.07 0.16 -0.22 -0.04 3.06 2.88 1j1zC1 PHE 220 HD2 -0.10 0.04 -0.48 -0.04 7.28 6.70 1j1zC1 PHE 220 HE2 -0.11 0.00 -0.21 -0.04 7.38 7.02 1j1zC1 PHE 220 HZ -0.09 0.06 -0.04 -0.04 7.32 7.21 1j1zC1 PHE 221 H 0.15 0.78 0.20 -0.55 8.34 8.91 1j1zC1 PHE 221 HA 0.02 0.07 0.94 -0.75 4.62 4.89 1j1zC1 PHE 221 HB2 -0.01 -0.05 -0.09 -0.04 3.15 2.97 1j1zC1 PHE 221 HB3 -0.01 0.02 0.12 -0.04 3.06 3.14 1j1zC1 PHE 221 HD2 -0.00 -0.01 -0.00 -0.04 7.28 7.23 1j1zC1 PHE 221 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 1j1zC1 PHE 221 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.24 1j1zC1 GLU 222 H -0.33 0.13 -0.11 -0.55 8.60 7.74 1j1zC1 GLU 222 HA -0.28 0.24 0.17 -0.75 4.29 3.67 1j1zC1 GLU 222 HB2 -0.46 0.06 -0.11 -0.04 2.09 1.54 1j1zC1 GLU 222 HB3 -0.27 -0.02 0.23 -0.04 1.99 1.89 1j1zC1 GLU 222 HG2 -0.47 0.26 0.09 -0.04 2.34 2.18 1j1zC1 GLU 222 HG3 -1.52 -0.14 -0.11 -0.04 2.34 0.53 1j1zC1 GLY 223 H -0.06 0.52 -0.11 -0.55 8.43 8.23 1j1zC1 GLY 223 HA2 -0.09 -0.04 0.35 -0.51 4.01 3.73 1j1zC1 GLY 223 HA3 -0.08 0.12 0.55 -0.51 4.01 4.09 1j1zC1 ASP 224 H -0.01 0.41 -0.38 -0.55 8.40 7.88 1j1zC1 ASP 224 HA -0.27 0.25 1.01 -0.75 4.63 4.86 1j1zC1 ASP 224 HB2 -0.07 0.01 -0.02 -0.04 2.71 2.59 1j1zC1 ASP 224 HB3 -0.62 0.00 0.01 -0.04 2.70 2.05 1j1zC1 PRO 225 HA -0.86 0.23 0.67 -0.51 4.44 3.96 1j1zC1 PRO 225 HB2 -0.42 -0.02 -0.01 -0.04 2.28 1.78 1j1zC1 PRO 225 HB3 -1.16 0.02 0.02 -0.04 2.02 0.85 1j1zC1 PRO 225 HG2 -0.38 -0.02 0.11 -0.04 2.03 1.71 1j1zC1 PRO 225 HG3 -0.32 0.01 0.03 -0.04 2.03 1.71 1j1zC1 PRO 225 HD2 -1.39 0.08 0.22 -0.04 3.68 2.55 1j1zC1 PRO 225 HD3 -0.37 0.20 0.12 -0.04 3.65 3.55 1j1zC1 VAL 226 H -0.19 0.64 0.40 -0.55 8.24 8.55 1j1zC1 VAL 226 HA -0.01 0.27 1.05 -0.75 4.13 4.68 1j1zC1 VAL 226 HB -0.02 -0.07 0.09 -0.04 2.12 2.08 1j1zC1 VAL 226 HG13 0.06 0.04 -0.14 -0.04 0.97 0.90 1j1zC1 VAL 226 HG23 -0.02 0.00 -0.20 -0.04 0.95 0.69 1j1zC1 ALA 227 H -0.12 0.28 0.25 -0.55 8.40 8.25 1j1zC1 ALA 227 HA -0.03 0.17 0.64 -0.75 4.34 4.37 1j1zC1 ALA 227 HB3 -0.03 -0.00 -0.38 -0.04 1.41 0.96 1j1zC1 VAL 228 H -0.01 0.71 0.22 -0.55 8.24 8.61 1j1zC1 VAL 228 HA -0.01 0.29 1.10 -0.75 4.13 4.75 1j1zC1 VAL 228 HB 0.01 0.01 0.11 -0.04 2.12 2.20 1j1zC1 VAL 228 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 1j1zC1 VAL 228 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.75 1j1zC1 ASN 229 H 0.01 0.75 0.31 -0.55 8.53 9.06 1j1zC1 ASN 229 HA 0.02 -0.01 0.38 -0.75 4.76 4.39 1j1zC1 ASN 229 HB2 0.02 0.12 -0.03 -0.04 2.88 2.95 1j1zC1 ASN 229 HB3 0.02 0.04 0.24 -0.04 2.79 3.05 1j1zC1 ASN 229 HD21 0.04 0.05 0.05 -0.04 7.03 7.14 1j1zC1 ASN 229 HD22 0.03 0.03 -0.03 -0.04 7.74 7.72 1j1zC1 GLY 230 H 0.00 0.04 -0.38 -0.55 8.43 7.55 1j1zC1 GLY 230 HA2 -0.00 -0.02 0.17 -0.51 4.01 3.65 1j1zC1 GLY 230 HA3 0.00 0.13 0.36 -0.51 4.01 3.99 1j1zC1 GLU 231 H -0.00 0.59 -0.55 -0.55 8.60 8.09 1j1zC1 GLU 231 HA -0.00 0.15 0.93 -0.75 4.29 4.62 1j1zC1 GLU 231 HB2 0.00 0.02 0.01 -0.04 2.09 2.09 1j1zC1 GLU 231 HB3 0.00 0.12 0.15 -0.04 1.99 2.22 1j1zC1 GLU 231 HG2 0.00 -0.00 -0.41 -0.04 2.34 1.89 1j1zC1 GLU 231 HG3 0.00 0.01 -0.01 -0.04 2.34 2.29 1j1zC1 ARG 232 H -0.01 0.17 0.15 -0.55 8.46 8.21 1j1zC1 ARG 232 HA -0.02 0.21 0.64 -0.75 4.34 4.42 1j1zC1 ARG 232 HB2 -0.01 -0.05 0.15 -0.04 1.90 1.95 1j1zC1 ARG 232 HB3 -0.02 0.03 0.01 -0.04 1.80 1.77 1j1zC1 ARG 232 HG2 -0.03 -0.00 0.02 -0.04 1.67 1.61 1j1zC1 ARG 232 HG3 -0.04 -0.01 0.01 -0.04 1.67 1.59 1j1zC1 ARG 232 HD2 -0.03 0.02 -0.15 -0.04 3.22 3.01 1j1zC1 ARG 232 HD3 -0.05 -0.04 -0.10 -0.04 3.22 2.98 1j1zC1 LEU 233 H -0.00 0.55 0.23 -0.55 8.37 8.60 1j1zC1 LEU 233 HA 0.01 0.09 0.82 -0.75 4.35 4.51 1j1zC1 LEU 233 HB2 0.01 -0.01 -0.10 -0.04 1.64 1.50 1j1zC1 LEU 233 HB3 0.02 -0.14 -0.21 -0.04 1.64 1.27 1j1zC1 LEU 233 HG 0.00 0.15 -0.57 -0.04 1.64 1.18 1j1zC1 LEU 233 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.78 1j1zC1 LEU 233 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 1j1zC1 SER 234 H 0.02 0.08 0.11 -0.55 8.46 8.12 1j1zC1 SER 234 HA 0.04 0.22 0.41 -0.75 4.49 4.41 1j1zC1 SER 234 HB2 0.01 0.06 0.14 -0.04 3.95 4.12 1j1zC1 SER 234 HB3 0.02 0.11 0.14 -0.04 3.93 4.15 1j1zC1 PRO 235 HA 0.09 0.22 0.39 -0.51 4.44 4.63 1j1zC1 PRO 235 HB2 -0.23 -0.14 0.18 -0.04 2.28 2.05 1j1zC1 PRO 235 HB3 -0.88 0.09 -0.04 -0.04 2.02 1.15 1j1zC1 PRO 235 HG2 -0.02 0.06 0.12 -0.04 2.03 2.15 1j1zC1 PRO 235 HG3 0.23 0.21 0.11 -0.04 2.03 2.54 1j1zC1 PRO 235 HD2 0.01 0.02 0.23 -0.04 3.68 3.90 1j1zC1 PRO 235 HD3 0.08 0.24 0.23 -0.04 3.65 4.17 1j1zC1 ALA 236 H -0.07 0.10 -0.12 -0.55 8.40 7.77 1j1zC1 ALA 236 HA -0.06 0.11 0.41 -0.75 4.34 4.05 1j1zC1 ALA 236 HB3 -0.01 0.01 -0.13 -0.04 1.41 1.24 1j1zC1 ALA 237 H 0.00 0.05 -0.23 -0.55 8.40 7.68 1j1zC1 ALA 237 HA 0.01 0.04 0.41 -0.75 4.34 4.05 1j1zC1 ALA 237 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1j1zC1 LEU 238 H 0.03 0.85 -0.35 -0.55 8.37 8.35 1j1zC1 LEU 238 HA 0.02 0.01 0.31 -0.75 4.35 3.94 1j1zC1 LEU 238 HB2 0.05 0.15 -0.23 -0.04 1.64 1.57 1j1zC1 LEU 238 HB3 0.12 0.11 -0.03 -0.04 1.64 1.79 1j1zC1 LEU 238 HG -0.00 -0.09 -0.17 -0.04 1.64 1.34 1j1zC1 LEU 238 HD13 -0.03 0.06 -0.38 -0.04 0.93 0.54 1j1zC1 LEU 238 HD23 0.03 -0.02 -0.33 -0.04 0.89 0.52 1j1zC1 LEU 239 H 0.03 0.52 -0.08 -0.55 8.37 8.29 1j1zC1 LEU 239 HA 0.06 0.02 0.34 -0.75 4.35 4.02 1j1zC1 LEU 239 HB2 -0.01 0.13 0.13 -0.04 1.64 1.84 1j1zC1 LEU 239 HB3 0.01 0.01 -0.02 -0.04 1.64 1.60 1j1zC1 LEU 239 HG 0.04 0.03 -0.05 -0.04 1.64 1.62 1j1zC1 LEU 239 HD13 -0.03 -0.01 -0.21 -0.04 0.93 0.64 1j1zC1 LEU 239 HD23 0.05 0.00 -0.01 -0.04 0.89 0.90 1j1zC1 GLN 240 H 0.02 0.54 -0.25 -0.55 8.47 8.24 1j1zC1 GLN 240 HA 0.04 0.02 0.44 -0.75 4.36 4.10 1j1zC1 GLN 240 HB2 0.02 -0.04 0.12 -0.04 2.15 2.21 1j1zC1 GLN 240 HB3 0.02 0.15 0.22 -0.04 2.02 2.38 1j1zC1 GLN 240 HG2 0.02 -0.06 -0.01 -0.04 2.40 2.32 1j1zC1 GLN 240 HG3 0.02 0.04 -0.18 -0.04 2.39 2.23 1j1zC1 GLN 240 HE21 0.03 0.03 -0.02 -0.04 6.97 6.96 1j1zC1 GLN 240 HE22 0.02 0.02 -0.06 -0.04 7.69 7.63 1j1zC1 ARG 241 H 0.03 0.66 -0.05 -0.55 8.46 8.55 1j1zC1 ARG 241 HA 0.03 -0.01 0.37 -0.75 4.34 3.98 1j1zC1 ARG 241 HB2 0.02 0.03 0.13 -0.04 1.90 2.04 1j1zC1 ARG 241 HB3 0.02 0.11 0.15 -0.04 1.80 2.05 1j1zC1 ARG 241 HG2 0.02 0.02 -0.02 -0.04 1.67 1.65 1j1zC1 ARG 241 HG3 0.03 -0.03 -0.20 -0.04 1.67 1.43 1j1zC1 ARG 241 HD2 0.03 0.02 -0.00 -0.04 3.22 3.23 1j1zC1 ARG 241 HD3 0.03 -0.08 0.10 -0.04 3.22 3.24 1j1zC1 LEU 242 H 0.03 0.60 -0.16 -0.55 8.37 8.30 1j1zC1 LEU 242 HA 0.04 -0.00 0.41 -0.75 4.35 4.05 1j1zC1 LEU 242 HB2 0.05 0.08 0.11 -0.04 1.64 1.84 1j1zC1 LEU 242 HB3 0.05 -0.04 0.08 -0.04 1.64 1.69 1j1zC1 LEU 242 HG 0.02 0.13 0.02 -0.04 1.64 1.77 1j1zC1 LEU 242 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 1j1zC1 LEU 242 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 1j1zC1 ASN 243 H 0.04 0.56 -0.27 -0.55 8.53 8.33 1j1zC1 ASN 243 HA 0.06 -0.20 0.50 -0.75 4.76 4.36 1j1zC1 ASN 243 HB2 0.05 0.22 0.28 -0.04 2.88 3.38 1j1zC1 ASN 243 HB3 0.05 -0.02 0.05 -0.04 2.79 2.83 1j1zC1 ASN 243 HD21 0.07 0.61 0.16 -0.04 7.03 7.83 1j1zC1 ASN 243 HD22 0.05 -0.13 0.05 -0.04 7.74 7.67 1j1zC1 GLU 244 H 0.04 0.52 -0.07 -0.55 8.60 8.54 1j1zC1 GLU 244 HA 0.03 0.04 0.43 -0.75 4.29 4.04 1j1zC1 GLU 244 HB2 0.03 0.15 0.22 -0.04 2.09 2.46 1j1zC1 GLU 244 HB3 0.03 -0.03 0.03 -0.04 1.99 1.98 1j1zC1 GLU 244 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 1j1zC1 GLU 244 HG3 0.03 0.14 0.06 -0.04 2.34 2.53 1j1zC1 ILE 245 H 0.05 0.56 0.01 -0.55 8.25 8.33 1j1zC1 ILE 245 HA 0.09 0.05 0.38 -0.75 4.18 3.94 1j1zC1 ILE 245 HB 0.06 -0.02 0.10 -0.04 1.89 1.99 1j1zC1 ILE 245 HG12 0.06 -0.01 0.01 -0.04 1.49 1.51 1j1zC1 ILE 245 HG13 0.05 0.13 0.08 -0.04 1.21 1.43 1j1zC1 ILE 245 HG23 0.09 -0.01 -0.15 -0.04 0.93 0.81 1j1zC1 ILE 245 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.81 1j1zC1 GLY 246 H 0.06 0.68 -0.10 -0.55 8.43 8.53 1j1zC1 GLY 246 HA2 0.09 0.00 0.35 -0.51 4.01 3.94 1j1zC1 GLY 246 HA3 0.06 0.04 0.19 -0.51 4.01 3.79 1j1zC1 GLY 247 H 0.05 0.68 -0.27 -0.55 8.43 8.35 1j1zC1 GLY 247 HA2 0.03 -0.08 0.46 -0.51 4.01 3.91 1j1zC1 GLY 247 HA3 0.03 0.23 0.44 -0.51 4.01 4.20 1j1zC1 ARG 248 H 0.02 0.55 -0.11 -0.55 8.46 8.37 1j1zC1 ARG 248 HA -0.06 -0.00 0.41 -0.75 4.34 3.94 1j1zC1 ARG 248 HB2 -0.15 -0.05 0.13 -0.04 1.90 1.79 1j1zC1 ARG 248 HB3 -0.04 0.00 0.15 -0.04 1.80 1.87 1j1zC1 ARG 248 HG2 0.08 0.40 0.21 -0.04 1.67 2.32 1j1zC1 ARG 248 HG3 -0.34 -0.04 -0.11 -0.04 1.67 1.14 1j1zC1 ARG 248 HD2 0.12 -0.04 0.03 -0.04 3.22 3.28 1j1zC1 ARG 248 HD3 -0.07 -0.05 0.01 -0.04 3.22 3.07 1j1zC1 HIS 249 H 0.09 0.32 -0.49 -0.55 8.41 7.78 1j1zC1 HIS 249 HA -0.05 0.20 0.83 -0.75 4.63 4.86 1j1zC1 HIS 249 HB2 -0.02 0.09 0.05 -0.04 3.26 3.35 1j1zC1 HIS 249 HB3 -0.04 -0.21 0.04 -0.04 3.20 2.96 1j1zC1 HIS 249 HD2 0.01 0.27 0.01 -0.04 6.97 7.21 1j1zC1 HIS 249 HE1 0.05 0.23 -0.01 -0.04 7.75 7.99 1j1zC1 GLY 250 H -0.01 0.40 -0.16 -0.55 8.43 8.11 1j1zC1 GLY 250 HA2 -0.08 0.18 0.26 -0.51 4.01 3.85 1j1zC1 GLY 250 HA3 -0.08 -0.01 0.36 -0.51 4.01 3.76 1j1zC1 VAL 251 H 0.01 0.29 -0.17 -0.55 8.24 7.83 1j1zC1 VAL 251 HA -0.04 0.24 0.44 -0.75 4.13 4.02 1j1zC1 VAL 251 HB 0.03 0.04 0.02 -0.04 2.12 2.17 1j1zC1 VAL 251 HG13 0.03 -0.04 -0.24 -0.04 0.97 0.69 1j1zC1 VAL 251 HG23 -0.01 -0.01 -0.34 -0.04 0.95 0.55 1j1zC1 GLY 252 H -0.01 0.23 0.13 -0.55 8.43 8.24 1j1zC1 GLY 252 HA2 0.04 0.07 0.23 -0.51 4.01 3.84 1j1zC1 GLY 252 HA3 0.05 -0.03 0.23 -0.51 4.01 3.75 1j1zC1 ARG 253 H -0.05 0.21 0.09 -0.55 8.46 8.16 1j1zC1 ARG 253 HA 0.02 0.27 1.06 -0.75 4.34 4.94 1j1zC1 ARG 253 HB2 -0.18 0.04 0.15 -0.04 1.90 1.87 1j1zC1 ARG 253 HB3 -0.21 -0.01 -0.00 -0.04 1.80 1.53 1j1zC1 ARG 253 HG2 -0.58 -0.07 -0.09 -0.04 1.67 0.90 1j1zC1 ARG 253 HG3 -0.29 0.08 -0.23 -0.04 1.67 1.20 1j1zC1 ARG 253 HD2 -0.45 0.07 0.02 -0.04 3.22 2.83 1j1zC1 ARG 253 HD3 -1.21 -0.06 -0.03 -0.04 3.22 1.88 1j1zC1 VAL 254 H 0.17 0.68 0.45 -0.55 8.24 8.99 1j1zC1 VAL 254 HA 0.01 0.19 0.87 -0.75 4.13 4.44 1j1zC1 VAL 254 HB 0.26 -0.07 0.03 -0.04 2.12 2.30 1j1zC1 VAL 254 HG13 0.15 -0.03 -0.29 -0.04 0.97 0.76 1j1zC1 VAL 254 HG23 0.14 0.05 -0.20 -0.04 0.95 0.89 1j1zC1 ASP 255 H -0.09 0.27 0.11 -0.55 8.40 8.14 1j1zC1 ASP 255 HA 0.01 0.19 1.01 -0.75 4.63 5.09 1j1zC1 ASP 255 HB2 -0.00 -0.02 -0.07 -0.04 2.71 2.58 1j1zC1 ASP 255 HB3 -0.07 0.00 0.19 -0.04 2.70 2.78 1j1zC1 ILE 256 H 0.06 0.67 0.33 -0.55 8.25 8.76 1j1zC1 ILE 256 HA -0.04 0.26 1.03 -0.75 4.18 4.68 1j1zC1 ILE 256 HB 0.05 0.06 -0.02 -0.04 1.89 1.93 1j1zC1 ILE 256 HG12 0.21 -0.02 -0.07 -0.04 1.49 1.57 1j1zC1 ILE 256 HG13 0.16 -0.06 -0.13 -0.04 1.21 1.13 1j1zC1 ILE 256 HG23 -0.11 -0.01 -0.22 -0.04 0.93 0.54 1j1zC1 ILE 256 HD13 0.12 -0.03 -0.09 -0.04 0.88 0.85 1j1zC1 VAL 257 H 0.03 0.26 0.15 -0.55 8.24 8.13 1j1zC1 VAL 257 HA 0.05 0.17 0.86 -0.75 4.13 4.46 1j1zC1 VAL 257 HB 0.04 0.00 0.21 -0.04 2.12 2.33 1j1zC1 VAL 257 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 1j1zC1 VAL 257 HG23 0.04 0.01 -0.05 -0.04 0.95 0.90 1j1zC1 GLU 258 H 0.09 0.60 0.27 -0.55 8.60 9.01 1j1zC1 GLU 258 HA 0.05 0.20 0.83 -0.75 4.29 4.61 1j1zC1 GLU 258 HB2 0.15 -0.01 0.01 -0.04 2.09 2.19 1j1zC1 GLU 258 HB3 0.11 -0.02 -0.05 -0.04 1.99 1.99 1j1zC1 GLU 258 HG2 0.15 0.14 0.05 -0.04 2.34 2.64 1j1zC1 GLU 258 HG3 0.29 -0.01 -0.42 -0.04 2.34 2.16 1j1zC1 ASN 259 H 0.10 0.16 0.10 -0.55 8.53 8.35 1j1zC1 ASN 259 HA 0.16 0.16 0.73 -0.75 4.76 5.05 1j1zC1 ASN 259 HB2 0.17 -0.06 0.11 -0.04 2.88 3.06 1j1zC1 ASN 259 HB3 0.19 0.12 -0.08 -0.04 2.79 2.98 1j1zC1 ASN 259 HD21 0.02 0.05 -0.02 -0.04 7.03 7.04 1j1zC1 ASN 259 HD22 -0.02 -0.05 0.04 -0.04 7.74 7.67 1j1zC1 ARG 260 H 0.21 0.63 0.15 -0.55 8.46 8.90 1j1zC1 ARG 260 HA 0.53 0.03 0.50 -0.75 4.34 4.65 1j1zC1 ARG 260 HB2 0.15 0.15 0.07 -0.04 1.90 2.23 1j1zC1 ARG 260 HB3 0.15 -0.17 -0.01 -0.04 1.80 1.74 1j1zC1 ARG 260 HG2 0.19 -0.10 -0.04 -0.04 1.67 1.68 1j1zC1 ARG 260 HG3 0.17 0.11 -0.07 -0.04 1.67 1.83 1j1zC1 ARG 260 HD2 0.07 0.14 -0.04 -0.04 3.22 3.34 1j1zC1 ARG 260 HD3 0.05 -0.14 0.04 -0.04 3.22 3.13 1j1zC1 PHE 261 H 0.39 0.10 0.11 -0.55 8.34 8.38 1j1zC1 PHE 261 HA -0.04 0.14 0.37 -0.75 4.62 4.34 1j1zC1 PHE 261 HB2 0.16 0.00 0.11 -0.04 3.15 3.38 1j1zC1 PHE 261 HB3 -0.05 -0.03 0.09 -0.04 3.06 3.03 1j1zC1 PHE 261 HD2 -0.40 0.05 0.11 -0.04 7.28 7.00 1j1zC1 PHE 261 HE2 -0.21 0.02 -0.02 -0.04 7.38 7.13 1j1zC1 PHE 261 HZ 0.19 0.00 -0.04 -0.04 7.32 7.43 1j1zC1 VAL 262 H 0.09 -0.02 -0.27 -0.55 8.24 7.48 1j1zC1 VAL 262 HA -0.19 0.18 0.44 -0.75 4.13 3.80 1j1zC1 VAL 262 HB -0.05 0.05 0.12 -0.04 2.12 2.20 1j1zC1 VAL 262 HG13 -0.09 0.00 -0.08 -0.04 0.97 0.76 1j1zC1 VAL 262 HG23 0.02 -0.04 -0.20 -0.04 0.95 0.69 1j1zC1 GLY 263 H 0.09 0.37 -0.78 -0.55 8.43 7.57 1j1zC1 GLY 263 HA2 0.06 0.03 0.25 -0.51 4.01 3.85 1j1zC1 GLY 263 HA3 0.02 0.20 0.74 -0.51 4.01 4.46 1j1zC1 MET 264 H 0.06 0.06 -0.16 -0.55 8.47 7.88 1j1zC1 MET 264 HA 0.06 0.26 1.07 -0.75 4.52 5.15 1j1zC1 MET 264 HB2 0.04 0.02 0.13 -0.04 2.15 2.30 1j1zC1 MET 264 HB3 0.04 0.02 -0.01 -0.04 2.03 2.03 1j1zC1 MET 264 HG2 0.05 0.11 -0.33 -0.04 2.63 2.43 1j1zC1 MET 264 HG3 0.03 -0.02 -0.02 -0.04 2.56 2.51 1j1zC1 MET 264 HE3 0.01 0.04 0.01 -0.04 2.10 2.12 1j1zC1 LYS 265 H 0.06 0.13 0.19 -0.55 8.42 8.24 1j1zC1 LYS 265 HA 0.10 0.22 0.75 -0.75 4.32 4.64 1j1zC1 LYS 265 HB2 0.05 -0.03 0.12 -0.04 1.87 1.97 1j1zC1 LYS 265 HB3 0.06 0.01 -0.03 -0.04 1.79 1.79 1j1zC1 LYS 265 HG2 0.07 0.03 -0.13 -0.04 1.46 1.39 1j1zC1 LYS 265 HG3 0.06 -0.02 -0.02 -0.04 1.46 1.45 1j1zC1 LYS 265 HD2 0.04 -0.02 0.01 -0.04 1.69 1.68 1j1zC1 LYS 265 HD3 0.05 0.02 -0.04 -0.04 1.68 1.66 1j1zC1 LYS 265 HE2 0.05 0.01 -0.02 -0.04 2.99 2.98 1j1zC1 LYS 265 HE3 0.04 0.00 -0.01 -0.04 2.99 2.97 1j1zC1 SER 266 H 0.09 0.70 0.32 -0.55 8.46 9.03 1j1zC1 SER 266 HA 0.05 0.12 0.74 -0.75 4.49 4.65 1j1zC1 SER 266 HB2 0.07 0.06 -0.20 -0.04 3.95 3.85 1j1zC1 SER 266 HB3 0.11 -0.06 -0.02 -0.04 3.93 3.92 1j1zC1 ARG 267 H 0.03 0.16 0.13 -0.55 8.46 8.23 1j1zC1 ARG 267 HA 0.03 0.19 0.90 -0.75 4.34 4.70 1j1zC1 ARG 267 HB2 0.02 -0.04 0.05 -0.04 1.90 1.89 1j1zC1 ARG 267 HB3 0.00 -0.01 0.10 -0.04 1.80 1.86 1j1zC1 ARG 267 HG2 0.01 -0.04 -0.12 -0.04 1.67 1.48 1j1zC1 ARG 267 HG3 0.01 0.08 -0.16 -0.04 1.67 1.55 1j1zC1 ARG 267 HD2 -0.05 -0.01 -0.17 -0.04 3.22 2.95 1j1zC1 ARG 267 HD3 -0.05 0.01 -0.58 -0.04 3.22 2.56 1j1zC1 GLY 268 H 0.03 0.78 0.48 -0.55 8.43 9.18 1j1zC1 GLY 268 HA2 -0.18 0.24 1.10 -0.51 4.01 4.65 1j1zC1 GLY 268 HA3 -0.11 -0.13 0.29 -0.51 4.01 3.56 1j1zC1 VAL 269 H -0.45 0.67 0.46 -0.55 8.24 8.36 1j1zC1 VAL 269 HA -0.09 0.28 1.16 -0.75 4.13 4.73 1j1zC1 VAL 269 HB -0.24 -0.06 0.20 -0.04 2.12 1.99 1j1zC1 VAL 269 HG13 -0.05 0.01 -0.01 -0.04 0.97 0.87 1j1zC1 VAL 269 HG23 -0.15 0.00 -0.09 -0.04 0.95 0.68 1j1zC1 TYR 270 H 0.21 0.77 0.44 -0.55 8.29 9.16 1j1zC1 TYR 270 HA 0.14 0.30 1.17 -0.75 4.56 5.42 1j1zC1 TYR 270 HB2 0.24 0.02 0.01 -0.04 3.06 3.29 1j1zC1 TYR 270 HB3 0.33 -0.06 0.01 -0.04 2.98 3.22 1j1zC1 TYR 270 HD2 0.15 0.05 -0.15 -0.04 7.15 7.15 1j1zC1 TYR 270 HE2 -0.09 0.01 -0.13 -0.04 6.85 6.60 1j1zC1 GLU 271 H 0.26 0.38 0.36 -0.55 8.60 9.05 1j1zC1 GLU 271 HA 0.17 0.49 1.00 -0.75 4.29 5.20 1j1zC1 GLU 271 HB2 0.14 0.09 -0.01 -0.04 2.09 2.26 1j1zC1 GLU 271 HB3 0.32 0.04 -0.03 -0.04 1.99 2.28 1j1zC1 GLU 271 HG2 0.41 0.11 0.18 -0.04 2.34 3.00 1j1zC1 GLU 271 HG3 0.21 -0.05 0.21 -0.04 2.34 2.66 1j1zC1 THR 272 H 0.13 0.73 0.20 -0.55 8.28 8.80 1j1zC1 THR 272 HA 0.17 0.27 1.00 -0.75 4.39 5.08 1j1zC1 THR 272 HB 0.10 0.01 0.19 -0.04 4.32 4.58 1j1zC1 THR 272 HG23 0.08 0.02 0.05 -0.04 1.22 1.33 1j1zC1 PRO 273 HA 0.06 0.09 0.17 -0.51 4.44 4.25 1j1zC1 PRO 273 HB2 0.06 0.02 -0.03 -0.04 2.28 2.29 1j1zC1 PRO 273 HB3 0.04 0.21 -0.11 -0.04 2.02 2.12 1j1zC1 PRO 273 HG2 0.08 -0.16 0.12 -0.04 2.03 2.03 1j1zC1 PRO 273 HG3 0.07 0.15 -0.04 -0.04 2.03 2.17 1j1zC1 PRO 273 HD2 0.12 0.20 -0.07 -0.04 3.68 3.89 1j1zC1 PRO 273 HD3 0.09 0.12 -0.17 -0.04 3.65 3.64 1j1zC1 GLY 274 H 0.07 0.20 -0.04 -0.55 8.43 8.11 1j1zC1 GLY 274 HA2 0.06 0.09 0.18 -0.51 4.01 3.83 1j1zC1 GLY 274 HA3 0.06 0.13 0.16 -0.51 4.01 3.85 1j1zC1 GLY 275 H 0.07 0.17 -0.23 -0.55 8.43 7.89 1j1zC1 GLY 275 HA2 0.07 0.04 0.34 -0.51 4.01 3.94 1j1zC1 GLY 275 HA3 0.05 0.08 0.26 -0.51 4.01 3.89 1j1zC1 THR 276 H 0.07 0.61 -0.22 -0.55 8.28 8.19 1j1zC1 THR 276 HA 0.03 0.05 0.47 -0.75 4.39 4.19 1j1zC1 THR 276 HB 0.07 0.11 0.05 -0.04 4.32 4.51 1j1zC1 THR 276 HG23 0.13 -0.02 -0.08 -0.04 1.22 1.21 1j1zC1 ILE 277 H 0.09 0.47 -0.19 -0.55 8.25 8.07 1j1zC1 ILE 277 HA 0.15 0.03 0.39 -0.75 4.18 3.98 1j1zC1 ILE 277 HB 0.07 0.15 0.14 -0.04 1.89 2.22 1j1zC1 ILE 277 HG12 0.06 -0.04 -0.05 -0.04 1.49 1.42 1j1zC1 ILE 277 HG13 0.07 0.12 0.02 -0.04 1.21 1.38 1j1zC1 ILE 277 HG23 0.08 -0.03 -0.18 -0.04 0.93 0.76 1j1zC1 ILE 277 HD13 0.05 -0.00 -0.05 -0.04 0.88 0.83 1j1zC1 LEU 278 H 0.10 0.49 -0.20 -0.55 8.37 8.21 1j1zC1 LEU 278 HA 0.17 -0.02 0.37 -0.75 4.35 4.12 1j1zC1 LEU 278 HB2 0.09 0.10 0.12 -0.04 1.64 1.91 1j1zC1 LEU 278 HB3 0.12 0.01 -0.02 -0.04 1.64 1.71 1j1zC1 LEU 278 HG 0.06 0.12 -0.02 -0.04 1.64 1.76 1j1zC1 LEU 278 HD13 0.10 -0.02 -0.11 -0.04 0.93 0.85 1j1zC1 LEU 278 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 1j1zC1 TYR 279 H 0.13 0.44 -0.27 -0.55 8.29 8.03 1j1zC1 TYR 279 HA -0.09 0.07 0.39 -0.75 4.56 4.17 1j1zC1 TYR 279 HB2 -0.13 0.05 0.10 -0.04 3.06 3.04 1j1zC1 TYR 279 HB3 -0.32 0.09 0.16 -0.04 2.98 2.86 1j1zC1 TYR 279 HD2 -0.51 0.01 -0.20 -0.04 7.15 6.40 1j1zC1 TYR 279 HE2 -0.13 0.05 -0.14 -0.04 6.85 6.59 1j1zC1 HIS 280 H 0.08 0.45 -0.14 -0.55 8.41 8.26 1j1zC1 HIS 280 HA 0.02 0.07 0.49 -0.75 4.63 4.46 1j1zC1 HIS 280 HB2 0.07 0.07 0.06 -0.04 3.26 3.42 1j1zC1 HIS 280 HB3 0.05 -0.06 -0.00 -0.04 3.20 3.14 1j1zC1 HIS 280 HD2 0.05 0.05 -0.01 -0.04 6.97 7.02 1j1zC1 HIS 280 HE1 0.06 0.01 0.00 -0.04 7.75 7.77 1j1zC1 ALA 281 H 0.13 0.48 -0.27 -0.55 8.40 8.20 1j1zC1 ALA 281 HA 0.09 -0.00 0.42 -0.75 4.34 4.09 1j1zC1 ALA 281 HB3 0.29 0.01 0.03 -0.04 1.41 1.70 1j1zC1 ARG 282 H -0.08 0.63 -0.16 -0.55 8.46 8.30 1j1zC1 ARG 282 HA -1.20 -0.01 0.31 -0.75 4.34 2.68 1j1zC1 ARG 282 HB2 -0.36 0.02 0.07 -0.04 1.90 1.59 1j1zC1 ARG 282 HB3 -0.34 0.14 0.16 -0.04 1.80 1.71 1j1zC1 ARG 282 HG2 -0.37 -0.06 -0.35 -0.04 1.67 0.85 1j1zC1 ARG 282 HG3 -0.51 -0.05 -0.05 -0.04 1.67 1.02 1j1zC1 ARG 282 HD2 -0.30 -0.02 -0.01 -0.04 3.22 2.84 1j1zC1 ARG 282 HD3 -0.25 0.05 -0.03 -0.04 3.22 2.95 1j1zC1 ARG 283 H -0.29 0.48 -0.18 -0.55 8.46 7.91 1j1zC1 ARG 283 HA -0.22 0.03 0.33 -0.75 4.34 3.73 1j1zC1 ARG 283 HB2 -0.12 0.06 0.07 -0.04 1.90 1.87 1j1zC1 ARG 283 HB3 -0.11 -0.04 0.01 -0.04 1.80 1.62 1j1zC1 ARG 283 HG2 -0.36 -0.03 0.00 -0.04 1.67 1.24 1j1zC1 ARG 283 HG3 -0.68 0.31 0.10 -0.04 1.67 1.37 1j1zC1 ARG 283 HD2 -0.43 0.02 -0.03 -0.04 3.22 2.74 1j1zC1 ARG 283 HD3 -0.08 -0.02 -0.03 -0.04 3.22 3.05 1j1zC1 ALA 284 H -0.10 0.37 -0.52 -0.55 8.40 7.60 1j1zC1 ALA 284 HA -0.05 0.02 0.40 -0.75 4.34 3.96 1j1zC1 ALA 284 HB3 -0.01 0.04 0.12 -0.04 1.41 1.53 1j1zC1 VAL 285 H -0.20 0.55 -0.15 -0.55 8.24 7.89 1j1zC1 VAL 285 HA -0.08 0.03 0.40 -0.75 4.13 3.73 1j1zC1 VAL 285 HB -0.42 0.15 -0.01 -0.04 2.12 1.80 1j1zC1 VAL 285 HG13 -0.10 -0.02 -0.38 -0.04 0.97 0.44 1j1zC1 VAL 285 HG23 0.01 0.03 -0.27 -0.04 0.95 0.68 1j1zC1 GLU 286 H -0.22 0.65 -0.19 -0.55 8.60 8.30 1j1zC1 GLU 286 HA -0.14 -0.01 0.34 -0.75 4.29 3.72 1j1zC1 GLU 286 HB2 -0.15 0.11 0.09 -0.04 2.09 2.09 1j1zC1 GLU 286 HB3 -0.12 -0.06 -0.04 -0.04 1.99 1.73 1j1zC1 GLU 286 HG2 -0.19 -0.05 -0.07 -0.04 2.34 1.98 1j1zC1 GLU 286 HG3 -0.29 0.27 -0.09 -0.04 2.34 2.19 1j1zC1 SER 287 H -0.09 0.44 -0.41 -0.55 8.46 7.85 1j1zC1 SER 287 HA -0.04 0.01 0.30 -0.75 4.49 4.00 1j1zC1 SER 287 HB2 -0.04 -0.09 0.07 -0.04 3.95 3.85 1j1zC1 SER 287 HB3 -0.05 0.08 0.11 -0.04 3.93 4.03 1j1zC1 LEU 288 H -0.06 0.28 -0.66 -0.55 8.37 7.39 1j1zC1 LEU 288 HA -0.01 0.14 0.94 -0.75 4.35 4.66 1j1zC1 LEU 288 HB2 -0.03 0.16 0.01 -0.04 1.64 1.73 1j1zC1 LEU 288 HB3 -0.00 -0.19 0.07 -0.04 1.64 1.48 1j1zC1 LEU 288 HG -0.06 0.12 -0.16 -0.04 1.64 1.50 1j1zC1 LEU 288 HD13 -0.02 0.02 -0.20 -0.04 0.93 0.69 1j1zC1 LEU 288 HD23 -0.06 0.00 -0.04 -0.04 0.89 0.74 1j1zC1 THR 289 H -0.07 0.29 0.03 -0.55 8.28 7.99 1j1zC1 THR 289 HA -0.04 0.21 0.94 -0.75 4.39 4.75 1j1zC1 THR 289 HB -0.07 0.16 0.07 -0.04 4.32 4.43 1j1zC1 THR 289 HG23 -0.04 -0.02 -0.05 -0.04 1.22 1.07 1j1zC1 LEU 290 H -0.06 0.63 0.05 -0.55 8.37 8.43 1j1zC1 LEU 290 HA -0.07 0.16 0.97 -0.75 4.35 4.66 1j1zC1 LEU 290 HB2 -0.07 0.09 0.02 -0.04 1.64 1.65 1j1zC1 LEU 290 HB3 -0.06 -0.06 -0.04 -0.04 1.64 1.44 1j1zC1 LEU 290 HG -0.11 -0.08 -0.11 -0.04 1.64 1.31 1j1zC1 LEU 290 HD13 -0.09 -0.01 -0.10 -0.04 0.93 0.69 1j1zC1 LEU 290 HD23 -0.10 0.05 -0.12 -0.04 0.89 0.68 1j1zC1 ASP 291 H -0.05 0.12 0.14 -0.55 8.40 8.06 1j1zC1 ASP 291 HA -0.05 0.17 0.51 -0.75 4.63 4.51 1j1zC1 ASP 291 HB2 -0.04 0.14 0.11 -0.04 2.71 2.88 1j1zC1 ASP 291 HB3 -0.04 -0.01 0.15 -0.04 2.70 2.76 1j1zC1 ARG 292 H -0.08 0.19 0.16 -0.55 8.46 8.18 1j1zC1 ARG 292 HA -0.21 0.15 0.34 -0.75 4.34 3.87 1j1zC1 ARG 292 HB2 -0.10 0.10 0.16 -0.04 1.90 2.01 1j1zC1 ARG 292 HB3 -0.13 -0.09 0.17 -0.04 1.80 1.71 1j1zC1 ARG 292 HG2 -0.58 -0.03 -0.26 -0.04 1.67 0.76 1j1zC1 ARG 292 HG3 -0.24 0.05 0.01 -0.04 1.67 1.44 1j1zC1 ARG 292 HD2 0.06 0.02 -0.02 -0.04 3.22 3.24 1j1zC1 ARG 292 HD3 -0.03 0.04 0.02 -0.04 3.22 3.21 1j1zC1 GLU 293 H -0.12 0.12 -0.04 -0.55 8.60 8.02 1j1zC1 GLU 293 HA -0.15 0.09 0.42 -0.75 4.29 3.90 1j1zC1 GLU 293 HB2 -0.03 0.00 0.03 -0.04 2.09 2.05 1j1zC1 GLU 293 HB3 -0.01 0.05 0.03 -0.04 1.99 2.03 1j1zC1 GLU 293 HG2 -0.06 -0.07 0.07 -0.04 2.34 2.25 1j1zC1 GLU 293 HG3 -0.01 0.05 0.02 -0.04 2.34 2.37 1j1zC1 VAL 294 H -0.05 0.06 -0.38 -0.55 8.24 7.33 1j1zC1 VAL 294 HA 0.06 0.06 0.44 -0.75 4.13 3.94 1j1zC1 VAL 294 HB -0.03 0.07 0.11 -0.04 2.12 2.23 1j1zC1 VAL 294 HG13 -0.03 0.02 -0.09 -0.04 0.97 0.84 1j1zC1 VAL 294 HG23 0.01 -0.00 0.02 -0.04 0.95 0.93 1j1zC1 LEU 295 H -0.06 0.62 -0.15 -0.55 8.37 8.24 1j1zC1 LEU 295 HA 0.03 0.03 0.34 -0.75 4.35 4.01 1j1zC1 LEU 295 HB2 -0.02 0.02 -0.05 -0.04 1.64 1.55 1j1zC1 LEU 295 HB3 -0.04 0.13 0.10 -0.04 1.64 1.78 1j1zC1 LEU 295 HG 0.17 -0.03 -0.46 -0.04 1.64 1.28 1j1zC1 LEU 295 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 1j1zC1 LEU 295 HD23 0.07 0.00 -0.10 -0.04 0.89 0.83 1j1zC1 HIS 296 H -0.02 0.55 -0.05 -0.55 8.41 8.35 1j1zC1 HIS 296 HA 0.02 0.03 0.40 -0.75 4.63 4.33 1j1zC1 HIS 296 HB2 0.02 0.03 0.10 -0.04 3.26 3.37 1j1zC1 HIS 296 HB3 0.02 -0.02 0.01 -0.04 3.20 3.17 1j1zC1 HIS 296 HD2 0.01 -0.05 -0.09 -0.04 6.97 6.79 1j1zC1 HIS 296 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67 1j1zC1 GLN 297 H 0.12 0.42 -0.32 -0.55 8.47 8.14 1j1zC1 GLN 297 HA 0.06 0.02 0.45 -0.75 4.36 4.14 1j1zC1 GLN 297 HB2 0.06 -0.00 0.11 -0.04 2.15 2.27 1j1zC1 GLN 297 HB3 0.15 0.11 0.17 -0.04 2.02 2.41 1j1zC1 GLN 297 HG2 -0.06 -0.03 -0.03 -0.04 2.40 2.24 1j1zC1 GLN 297 HG3 -0.12 0.00 -0.27 -0.04 2.39 1.96 1j1zC1 GLN 297 HE21 -0.05 -0.02 -0.01 -0.04 6.97 6.85 1j1zC1 GLN 297 HE22 -0.04 -0.00 -0.01 -0.04 7.69 7.60 1j1zC1 ARG 298 H 0.18 0.61 -0.03 -0.55 8.46 8.67 1j1zC1 ARG 298 HA 0.42 -0.03 0.39 -0.75 4.34 4.37 1j1zC1 ARG 298 HB2 0.19 0.10 0.14 -0.04 1.90 2.29 1j1zC1 ARG 298 HB3 0.13 0.08 0.13 -0.04 1.80 2.10 1j1zC1 ARG 298 HG2 0.57 -0.07 0.03 -0.04 1.67 2.16 1j1zC1 ARG 298 HG3 0.14 0.01 -0.02 -0.04 1.67 1.76 1j1zC1 ARG 298 HD2 0.26 -0.13 -0.24 -0.04 3.22 3.07 1j1zC1 ARG 298 HD3 -0.01 0.10 -0.09 -0.04 3.22 3.18 1j1zC1 ASP 299 H 0.12 0.61 -0.15 -0.55 8.40 8.43 1j1zC1 ASP 299 HA 0.07 0.05 0.43 -0.75 4.63 4.43 1j1zC1 ASP 299 HB2 0.06 0.10 0.10 -0.04 2.71 2.93 1j1zC1 ASP 299 HB3 0.03 -0.06 0.02 -0.04 2.70 2.65 1j1zC1 MET 300 H 0.07 0.40 -0.34 -0.55 8.47 8.07 1j1zC1 MET 300 HA 0.03 0.05 0.60 -0.75 4.52 4.44 1j1zC1 MET 300 HB2 0.02 0.14 0.16 -0.04 2.15 2.44 1j1zC1 MET 300 HB3 0.01 -0.09 0.12 -0.04 2.03 2.03 1j1zC1 MET 300 HG2 0.01 -0.06 0.04 -0.04 2.63 2.57 1j1zC1 MET 300 HG3 0.02 0.15 0.07 -0.04 2.56 2.76 1j1zC1 MET 300 HE3 0.03 -0.02 -0.10 -0.04 2.10 1.97 1j1zC1 LEU 301 H 0.13 0.42 -0.33 -0.55 8.37 8.04 1j1zC1 LEU 301 HA 0.08 0.07 0.83 -0.75 4.35 4.57 1j1zC1 LEU 301 HB2 0.17 0.19 0.15 -0.04 1.64 2.11 1j1zC1 LEU 301 HB3 0.09 -0.12 0.05 -0.04 1.64 1.63 1j1zC1 LEU 301 HG -0.10 0.12 -0.07 -0.04 1.64 1.56 1j1zC1 LEU 301 HD13 -0.56 -0.02 -0.04 -0.04 0.93 0.26 1j1zC1 LEU 301 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.74 1j1zC1 SER 302 H 0.18 0.42 0.05 -0.55 8.46 8.56 1j1zC1 SER 302 HA -0.00 0.02 0.35 -0.75 4.49 4.11 1j1zC1 SER 302 HB2 0.03 0.12 0.19 -0.04 3.95 4.25 1j1zC1 SER 302 HB3 -0.03 -0.04 -0.07 -0.04 3.93 3.75 1j1zC1 PRO 303 HA 0.05 0.05 0.45 -0.51 4.44 4.48 1j1zC1 PRO 303 HB2 0.02 0.06 -0.01 -0.04 2.28 2.31 1j1zC1 PRO 303 HB3 -0.01 -0.06 0.10 -0.04 2.02 2.01 1j1zC1 PRO 303 HG2 0.01 0.07 0.06 -0.04 2.03 2.13 1j1zC1 PRO 303 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 1j1zC1 PRO 303 HD2 0.06 0.15 -0.41 -0.04 3.68 3.43 1j1zC1 PRO 303 HD3 0.05 0.32 0.11 -0.04 3.65 4.08 1j1zC1 LYS 304 H 0.10 0.39 -0.34 -0.55 8.42 8.02 1j1zC1 LYS 304 HA 0.04 0.01 0.45 -0.75 4.32 4.07 1j1zC1 LYS 304 HB2 0.05 0.04 0.12 -0.04 1.87 2.04 1j1zC1 LYS 304 HB3 0.11 0.16 0.14 -0.04 1.79 2.16 1j1zC1 LYS 304 HG2 0.02 0.02 -0.01 -0.04 1.46 1.45 1j1zC1 LYS 304 HG3 0.03 -0.05 -0.17 -0.04 1.46 1.23 1j1zC1 LYS 304 HD2 0.02 -0.06 0.07 -0.04 1.69 1.68 1j1zC1 LYS 304 HD3 0.02 0.04 0.02 -0.04 1.68 1.72 1j1zC1 LYS 304 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.95 1j1zC1 LYS 304 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 1j1zC1 TYR 305 H 0.29 0.56 -0.03 -0.55 8.29 8.57 1j1zC1 TYR 305 HA 0.10 -0.02 0.40 -0.75 4.56 4.29 1j1zC1 TYR 305 HB2 0.43 0.01 0.07 -0.04 3.06 3.53 1j1zC1 TYR 305 HB3 0.04 0.21 0.12 -0.04 2.98 3.31 1j1zC1 TYR 305 HD2 0.16 -0.02 -0.21 -0.04 7.15 7.05 1j1zC1 TYR 305 HE2 0.09 -0.00 -0.05 -0.04 6.85 6.84 1j1zC1 ALA 306 H 0.18 0.57 -0.31 -0.55 8.40 8.29 1j1zC1 ALA 306 HA 0.13 -0.00 0.25 -0.75 4.34 3.96 1j1zC1 ALA 306 HB3 0.12 -0.01 -0.16 -0.04 1.41 1.32 1j1zC1 GLU 307 H 0.03 0.59 -0.09 -0.55 8.60 8.58 1j1zC1 GLU 307 HA -0.30 -0.05 0.44 -0.75 4.29 3.62 1j1zC1 GLU 307 HB2 -0.85 -0.04 0.04 -0.04 2.09 1.20 1j1zC1 GLU 307 HB3 -0.01 -0.03 0.11 -0.04 1.99 2.02 1j1zC1 GLU 307 HG2 -0.02 0.19 0.26 -0.04 2.34 2.73 1j1zC1 GLU 307 HG3 -0.12 0.07 0.02 -0.04 2.34 2.27 1j1zC1 LEU 308 H -0.09 0.49 -0.39 -0.55 8.37 7.83 1j1zC1 LEU 308 HA 0.05 -0.01 0.37 -0.75 4.35 4.00 1j1zC1 LEU 308 HB2 -0.18 0.22 0.17 -0.04 1.64 1.81 1j1zC1 LEU 308 HB3 -0.05 0.03 -0.01 -0.04 1.64 1.57 1j1zC1 LEU 308 HG -0.04 0.32 -0.02 -0.04 1.64 1.87 1j1zC1 LEU 308 HD13 -0.05 -0.03 -0.14 -0.04 0.93 0.66 1j1zC1 LEU 308 HD23 -0.10 -0.03 -0.04 -0.04 0.89 0.67 1j1zC1 VAL 309 H -0.11 0.57 -0.18 -0.55 8.24 7.98 1j1zC1 VAL 309 HA 0.09 0.01 0.18 -0.75 4.13 3.66 1j1zC1 VAL 309 HB -0.02 0.11 0.06 -0.04 2.12 2.23 1j1zC1 VAL 309 HG13 -0.06 -0.03 -0.28 -0.04 0.97 0.57 1j1zC1 VAL 309 HG23 0.01 0.07 -0.04 -0.04 0.95 0.94 1j1zC1 TYR 310 H -0.08 0.64 -0.15 -0.55 8.29 8.16 1j1zC1 TYR 310 HA -0.18 -0.12 0.30 -0.75 4.56 3.81 1j1zC1 TYR 310 HB2 -0.68 0.03 0.05 -0.04 3.06 2.43 1j1zC1 TYR 310 HB3 -0.77 0.11 0.12 -0.04 2.98 2.39 1j1zC1 TYR 310 HD2 -0.12 0.01 -0.09 -0.04 7.15 6.90 1j1zC1 TYR 310 HE2 0.14 -0.02 0.01 -0.04 6.85 6.93 1j1zC1 TYR 311 H -0.15 0.79 -0.16 -0.55 8.29 8.23 1j1zC1 TYR 311 HA -0.32 -0.08 0.46 -0.75 4.56 3.87 1j1zC1 TYR 311 HB2 -0.04 0.09 0.10 -0.04 3.06 3.17 1j1zC1 TYR 311 HB3 -0.94 -0.05 0.01 -0.04 2.98 1.96 1j1zC1 TYR 311 HD2 -0.16 -0.07 -0.09 -0.04 7.15 6.79 1j1zC1 TYR 311 HE2 0.19 0.00 -0.07 -0.04 6.85 6.93 1j1zC1 GLY 312 H -0.02 0.38 -0.41 -0.55 8.43 7.83 1j1zC1 GLY 312 HA2 -0.08 0.02 0.22 -0.51 4.01 3.66 1j1zC1 GLY 312 HA3 -0.17 0.13 0.75 -0.51 4.01 4.21 1j1zC1 PHE 313 H 0.15 0.53 0.00 -0.55 8.34 8.47 1j1zC1 PHE 313 HA 0.10 0.18 0.58 -0.75 4.62 4.72 1j1zC1 PHE 313 HB2 -0.01 0.01 0.13 -0.04 3.15 3.25 1j1zC1 PHE 313 HB3 0.01 -0.11 0.05 -0.04 3.06 2.97 1j1zC1 PHE 313 HD2 0.05 0.02 -0.07 -0.04 7.28 7.25 1j1zC1 PHE 313 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.26 1j1zC1 PHE 313 HZ 0.28 0.02 -0.07 -0.04 7.32 7.50 1j1zC1 TRP 314 H 0.25 0.34 -0.34 -0.55 7.97 7.67 1j1zC1 TRP 314 HA -0.12 0.11 0.48 -0.75 4.62 4.34 1j1zC1 TRP 314 HB2 -0.08 0.01 -0.03 -0.04 3.23 3.09 1j1zC1 TRP 314 HB3 -0.11 -0.04 0.07 -0.04 3.23 3.10 1j1zC1 TRP 314 HD1 -1.43 -0.01 -0.16 -0.04 7.22 5.58 1j1zC1 TRP 314 HE1 -0.80 0.05 -0.06 -0.04 10.20 9.35 1j1zC1 TRP 314 HE3 -0.16 -0.04 -0.08 -0.04 7.59 7.27 1j1zC1 TRP 314 HZ2 -0.30 0.17 0.07 -0.04 7.44 7.35 1j1zC1 TRP 314 HZ3 -0.05 -0.02 -0.06 -0.04 7.13 6.96 1j1zC1 TRP 314 HH2 0.06 -0.02 -0.08 -0.04 7.19 7.10 1j1zC1 TYR 315 H 0.30 0.14 -0.05 -0.55 8.29 8.12 1j1zC1 TYR 315 HA -0.13 0.15 0.58 -0.75 4.56 4.41 1j1zC1 TYR 315 HB2 0.12 0.02 0.15 -0.04 3.06 3.31 1j1zC1 TYR 315 HB3 0.06 0.07 0.09 -0.04 2.98 3.16 1j1zC1 TYR 315 HD2 0.15 -0.00 -0.01 -0.04 7.15 7.25 1j1zC1 TYR 315 HE2 0.27 0.02 -0.08 -0.04 6.85 7.02 1j1zC1 ALA 316 H -0.08 0.53 -0.47 -0.55 8.40 7.83 1j1zC1 ALA 316 HA 0.11 0.28 0.73 -0.75 4.34 4.70 1j1zC1 ALA 316 HB3 0.19 0.02 -0.13 -0.04 1.41 1.45 1j1zC1 PRO 317 HA -0.03 0.09 0.44 -0.51 4.44 4.43 1j1zC1 PRO 317 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.25 1j1zC1 PRO 317 HB3 -0.00 0.09 0.09 -0.04 2.02 2.15 1j1zC1 PRO 317 HG2 -0.00 -0.04 0.09 -0.04 2.03 2.03 1j1zC1 PRO 317 HG3 0.02 0.11 0.07 -0.04 2.03 2.18 1j1zC1 PRO 317 HD2 0.06 0.12 0.21 -0.04 3.68 4.03 1j1zC1 PRO 317 HD3 0.05 0.23 0.12 -0.04 3.65 4.01 1j1zC1 GLU 318 H -0.04 0.15 -0.19 -0.55 8.60 7.97 1j1zC1 GLU 318 HA -0.05 0.09 0.36 -0.75 4.29 3.93 1j1zC1 GLU 318 HB2 -0.08 0.03 -0.04 -0.04 2.09 1.95 1j1zC1 GLU 318 HB3 -0.07 0.04 0.00 -0.04 1.99 1.92 1j1zC1 GLU 318 HG2 -0.14 0.05 -0.00 -0.04 2.34 2.20 1j1zC1 GLU 318 HG3 -0.08 0.01 0.03 -0.04 2.34 2.26 1j1zC1 ARG 319 H -0.08 0.15 -0.20 -0.55 8.46 7.79 1j1zC1 ARG 319 HA -0.07 0.02 0.47 -0.75 4.34 4.00 1j1zC1 ARG 319 HB2 -0.15 0.06 0.16 -0.04 1.90 1.93 1j1zC1 ARG 319 HB3 -0.28 0.16 0.18 -0.04 1.80 1.82 1j1zC1 ARG 319 HG2 -0.44 -0.10 0.04 -0.04 1.67 1.13 1j1zC1 ARG 319 HG3 -0.44 -0.05 0.01 -0.04 1.67 1.15 1j1zC1 ARG 319 HD2 -1.33 -0.15 0.05 -0.04 3.22 1.76 1j1zC1 ARG 319 HD3 -0.87 0.54 0.21 -0.04 3.22 3.06 1j1zC1 GLU 320 H -0.14 0.47 -0.09 -0.55 8.60 8.29 1j1zC1 GLU 320 HA -0.16 0.05 0.39 -0.75 4.29 3.82 1j1zC1 GLU 320 HB2 -0.07 0.04 0.05 -0.04 2.09 2.07 1j1zC1 GLU 320 HB3 -0.09 -0.02 0.03 -0.04 1.99 1.87 1j1zC1 GLU 320 HG2 -0.28 0.00 0.02 -0.04 2.34 2.04 1j1zC1 GLU 320 HG3 -0.18 0.32 0.09 -0.04 2.34 2.53 1j1zC1 ALA 321 H -0.05 0.47 -0.29 -0.55 8.40 7.98 1j1zC1 ALA 321 HA -0.03 0.03 0.48 -0.75 4.34 4.07 1j1zC1 ALA 321 HB3 -0.04 0.03 0.11 -0.04 1.41 1.46 1j1zC1 LEU 322 H 0.00 0.55 -0.04 -0.55 8.37 8.34 1j1zC1 LEU 322 HA -0.12 0.01 0.48 -0.75 4.35 3.96 1j1zC1 LEU 322 HB2 0.23 0.12 0.19 -0.04 1.64 2.14 1j1zC1 LEU 322 HB3 0.23 -0.04 0.03 -0.04 1.64 1.82 1j1zC1 LEU 322 HG 0.00 0.09 0.07 -0.04 1.64 1.76 1j1zC1 LEU 322 HD13 0.19 -0.01 -0.05 -0.04 0.93 1.00 1j1zC1 LEU 322 HD23 -0.16 -0.01 0.02 -0.04 0.89 0.70 1j1zC1 GLN 323 H 0.09 0.52 -0.30 -0.55 8.47 8.24 1j1zC1 GLN 323 HA 0.27 0.00 0.34 -0.75 4.36 4.23 1j1zC1 GLN 323 HB2 0.04 0.13 0.10 -0.04 2.15 2.37 1j1zC1 GLN 323 HB3 -0.01 0.15 0.09 -0.04 2.02 2.21 1j1zC1 GLN 323 HG2 -0.04 -0.00 -0.04 -0.04 2.40 2.28 1j1zC1 GLN 323 HG3 0.05 -0.05 -0.06 -0.04 2.39 2.29 1j1zC1 GLN 323 HE21 0.07 0.33 -0.04 -0.04 6.97 7.29 1j1zC1 GLN 323 HE22 0.08 -0.07 -0.01 -0.04 7.69 7.65 1j1zC1 ALA 324 H 0.01 0.40 -0.35 -0.55 8.40 7.91 1j1zC1 ALA 324 HA 0.01 0.01 0.40 -0.75 4.34 4.01 1j1zC1 ALA 324 HB3 -0.01 0.05 0.11 -0.04 1.41 1.52 1j1zC1 TYR 325 H 0.01 0.33 -0.23 -0.55 8.29 7.85 1j1zC1 TYR 325 HA -0.11 0.02 0.49 -0.75 4.56 4.20 1j1zC1 TYR 325 HB2 -0.24 -0.02 0.12 -0.04 3.06 2.89 1j1zC1 TYR 325 HB3 -0.52 0.16 0.22 -0.04 2.98 2.80 1j1zC1 TYR 325 HD2 -0.57 0.02 -0.03 -0.04 7.15 6.52 1j1zC1 TYR 325 HE2 -0.08 -0.02 -0.04 -0.04 6.85 6.67 1j1zC1 PHE 326 H -0.15 0.66 0.05 -0.55 8.34 8.35 1j1zC1 PHE 326 HA -0.19 -0.01 0.38 -0.75 4.62 4.05 1j1zC1 PHE 326 HB2 -0.10 0.04 0.08 -0.04 3.15 3.13 1j1zC1 PHE 326 HB3 -0.16 0.04 -0.15 -0.04 3.06 2.76 1j1zC1 PHE 326 HD2 -0.10 -0.03 -0.10 -0.04 7.28 7.01 1j1zC1 PHE 326 HE2 0.11 -0.02 -0.00 -0.04 7.38 7.43 1j1zC1 PHE 326 HZ 0.04 -0.08 -0.41 -0.04 7.32 6.84 1j1zC1 ASP 327 H 0.06 0.73 -0.22 -0.55 8.40 8.43 1j1zC1 ASP 327 HA -0.01 0.03 0.39 -0.75 4.63 4.29 1j1zC1 ASP 327 HB2 0.02 0.08 0.11 -0.04 2.71 2.88 1j1zC1 ASP 327 HB3 -0.00 -0.06 -0.03 -0.04 2.70 2.57 1j1zC1 HIS 328 H 0.02 0.44 -0.24 -0.55 8.41 8.08 1j1zC1 HIS 328 HA -0.09 -0.01 0.43 -0.75 4.63 4.20 1j1zC1 HIS 328 HB2 -0.10 0.06 0.19 -0.04 3.26 3.37 1j1zC1 HIS 328 HB3 -0.23 0.15 0.25 -0.04 3.20 3.32 1j1zC1 HIS 328 HD2 -0.19 -0.01 -0.19 -0.04 6.97 6.53 1j1zC1 HIS 328 HE1 -0.05 -0.03 -0.00 -0.04 7.75 7.62 1j1zC1 VAL 329 H -0.18 0.56 -0.09 -0.55 8.24 7.97 1j1zC1 VAL 329 HA -0.16 -0.02 0.41 -0.75 4.13 3.61 1j1zC1 VAL 329 HB -0.16 0.16 0.13 -0.04 2.12 2.21 1j1zC1 VAL 329 HG13 -0.09 -0.03 -0.17 -0.04 0.97 0.64 1j1zC1 VAL 329 HG23 -0.49 0.01 0.02 -0.04 0.95 0.44 1j1zC1 ALA 330 H -0.10 0.65 -0.11 -0.55 8.40 8.30 1j1zC1 ALA 330 HA -0.13 -0.04 0.34 -0.75 4.34 3.76 1j1zC1 ALA 330 HB3 -0.09 0.04 0.11 -0.04 1.41 1.43 1j1zC1 ARG 331 H -0.17 0.43 -0.53 -0.55 8.46 7.64 1j1zC1 ARG 331 HA -0.17 0.07 0.24 -0.75 4.34 3.72 1j1zC1 ARG 331 HB2 -0.17 0.14 0.13 -0.04 1.90 1.96 1j1zC1 ARG 331 HB3 -0.24 0.09 0.04 -0.04 1.80 1.65 1j1zC1 ARG 331 HG2 -0.18 -0.06 -0.00 -0.04 1.67 1.39 1j1zC1 ARG 331 HG3 -0.16 -0.02 0.09 -0.04 1.67 1.54 1j1zC1 ARG 331 HD2 -0.11 -0.07 0.01 -0.04 3.22 3.00 1j1zC1 ARG 331 HD3 -0.11 -0.00 0.02 -0.04 3.22 3.08 1j1zC1 SER 332 H -0.17 0.43 -0.45 -0.55 8.46 7.73 1j1zC1 SER 332 HA -0.14 0.06 0.57 -0.75 4.49 4.22 1j1zC1 SER 332 HB2 -0.13 0.12 0.05 -0.04 3.95 3.95 1j1zC1 SER 332 HB3 -0.10 0.08 0.11 -0.04 3.93 3.98 1j1zC1 VAL 333 H -0.15 0.54 -0.33 -0.55 8.24 7.75 1j1zC1 VAL 333 HA -0.12 0.08 0.40 -0.75 4.13 3.74 1j1zC1 VAL 333 HB -0.16 0.06 0.19 -0.04 2.12 2.18 1j1zC1 VAL 333 HG13 -0.33 -0.03 -0.21 -0.04 0.97 0.36 1j1zC1 VAL 333 HG23 -0.17 0.01 -0.07 -0.04 0.95 0.68 1j1zC1 THR 334 H -0.07 0.49 0.24 -0.55 8.28 8.39 1j1zC1 THR 334 HA 0.05 0.21 0.70 -0.75 4.39 4.60 1j1zC1 THR 334 HB -0.03 0.06 0.13 -0.04 4.32 4.43 1j1zC1 THR 334 HG23 0.15 0.01 0.05 -0.04 1.22 1.40 1j1zC1 GLY 335 H 0.13 0.55 0.39 -0.55 8.43 8.95 1j1zC1 GLY 335 HA2 0.05 -0.05 0.47 -0.51 4.01 3.97 1j1zC1 GLY 335 HA3 0.03 0.21 0.81 -0.51 4.01 4.55 1j1zC1 VAL 336 H 0.04 0.75 0.41 -0.55 8.24 8.89 1j1zC1 VAL 336 HA 0.12 0.29 1.20 -0.75 4.13 4.99 1j1zC1 VAL 336 HB 0.04 -0.04 0.03 -0.04 2.12 2.10 1j1zC1 VAL 336 HG13 0.04 -0.02 -0.29 -0.04 0.97 0.66 1j1zC1 VAL 336 HG23 0.04 -0.02 -0.22 -0.04 0.95 0.70 1j1zC1 ALA 337 H 0.13 0.55 0.38 -0.55 8.40 8.91 1j1zC1 ALA 337 HA 0.04 0.22 1.07 -0.75 4.34 4.92 1j1zC1 ALA 337 HB3 0.10 0.02 0.13 -0.04 1.41 1.62 1j1zC1 ARG 338 H 0.05 0.87 0.31 -0.55 8.46 9.14 1j1zC1 ARG 338 HA 0.07 0.23 1.07 -0.75 4.34 4.96 1j1zC1 ARG 338 HB2 0.04 -0.03 -0.15 -0.04 1.90 1.71 1j1zC1 ARG 338 HB3 0.05 -0.09 0.08 -0.04 1.80 1.80 1j1zC1 ARG 338 HG2 0.14 -0.00 -0.23 -0.04 1.67 1.54 1j1zC1 ARG 338 HG3 0.09 0.02 -0.09 -0.04 1.67 1.65 1j1zC1 ARG 338 HD2 -0.01 -0.02 -0.12 -0.04 3.22 3.02 1j1zC1 ARG 338 HD3 -0.02 0.01 -0.13 -0.04 3.22 3.04 1j1zC1 LEU 339 H 0.09 0.73 0.38 -0.55 8.37 9.02 1j1zC1 LEU 339 HA 0.08 0.18 1.21 -0.75 4.35 5.07 1j1zC1 LEU 339 HB2 0.05 -0.03 -0.02 -0.04 1.64 1.60 1j1zC1 LEU 339 HB3 0.04 0.04 -0.10 -0.04 1.64 1.57 1j1zC1 LEU 339 HG 0.07 -0.01 -0.36 -0.04 1.64 1.31 1j1zC1 LEU 339 HD13 0.09 0.00 -0.17 -0.04 0.93 0.82 1j1zC1 LEU 339 HD23 0.09 -0.01 -0.25 -0.04 0.89 0.69 1j1zC1 LYS 340 H 0.05 0.93 0.37 -0.55 8.42 9.23 1j1zC1 LYS 340 HA -0.29 0.19 0.95 -0.75 4.32 4.41 1j1zC1 LYS 340 HB2 -0.14 -0.04 -0.07 -0.04 1.87 1.59 1j1zC1 LYS 340 HB3 0.01 -0.03 0.12 -0.04 1.79 1.85 1j1zC1 LYS 340 HG2 -0.24 0.06 -0.28 -0.04 1.46 0.95 1j1zC1 LYS 340 HG3 -0.97 -0.02 -0.15 -0.04 1.46 0.29 1j1zC1 LYS 340 HD2 -0.16 -0.02 -0.09 -0.04 1.69 1.39 1j1zC1 LYS 340 HD3 -0.23 -0.01 -0.10 -0.04 1.68 1.30 1j1zC1 LYS 340 HE2 -0.30 0.03 -0.09 -0.04 2.99 2.59 1j1zC1 LYS 340 HE3 -0.36 -0.00 -0.10 -0.04 2.99 2.49 1j1zC1 LEU 341 H -0.22 0.83 0.36 -0.55 8.37 8.78 1j1zC1 LEU 341 HA -0.09 0.25 0.95 -0.75 4.35 4.71 1j1zC1 LEU 341 HB2 -0.71 -0.03 0.13 -0.04 1.64 0.99 1j1zC1 LEU 341 HB3 -0.29 0.01 0.05 -0.04 1.64 1.37 1j1zC1 LEU 341 HG -0.12 0.09 -0.07 -0.04 1.64 1.50 1j1zC1 LEU 341 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.67 1j1zC1 LEU 341 HD23 -0.03 -0.02 -0.21 -0.04 0.89 0.58 1j1zC1 TYR 342 H 0.02 0.47 0.15 -0.55 8.29 8.37 1j1zC1 TYR 342 HA 0.05 0.08 0.48 -0.75 4.56 4.42 1j1zC1 TYR 342 HB2 -0.04 0.08 -0.19 -0.04 3.06 2.87 1j1zC1 TYR 342 HB3 0.12 -0.05 -0.12 -0.04 2.98 2.89 1j1zC1 TYR 342 HD2 0.07 -0.02 -0.21 -0.04 7.15 6.95 1j1zC1 TYR 342 HE2 0.02 0.10 -0.12 -0.04 6.85 6.82 1j1zC1 LYS 343 H -0.23 0.24 0.09 -0.55 8.42 7.97 1j1zC1 LYS 343 HA -0.22 0.15 0.42 -0.75 4.32 3.92 1j1zC1 LYS 343 HB2 -0.43 0.04 -0.14 -0.04 1.87 1.30 1j1zC1 LYS 343 HB3 -0.25 -0.04 0.15 -0.04 1.79 1.60 1j1zC1 LYS 343 HG2 -1.61 -0.00 -0.07 -0.04 1.46 -0.26 1j1zC1 LYS 343 HG3 -0.83 -0.05 -0.06 -0.04 1.46 0.48 1j1zC1 LYS 343 HD2 -0.21 -0.10 -0.02 -0.04 1.69 1.32 1j1zC1 LYS 343 HD3 -0.27 0.13 0.06 -0.04 1.68 1.56 1j1zC1 LYS 343 HE2 -0.13 -0.11 -0.02 -0.04 2.99 2.70 1j1zC1 LYS 343 HE3 -0.09 -0.05 -0.03 -0.04 2.99 2.79 1j1zC1 GLY 344 H -0.04 0.55 0.02 -0.55 8.43 8.42 1j1zC1 GLY 344 HA2 -0.06 -0.02 -0.18 -0.51 4.01 3.25 1j1zC1 GLY 344 HA3 -0.09 0.04 0.44 -0.51 4.01 3.89 1j1zC1 ASN 345 H -0.07 0.45 -0.41 -0.55 8.53 7.96 1j1zC1 ASN 345 HA -0.19 0.16 0.98 -0.75 4.76 4.96 1j1zC1 ASN 345 HB2 -0.11 0.13 -0.00 -0.04 2.88 2.85 1j1zC1 ASN 345 HB3 -0.56 -0.02 -0.06 -0.04 2.79 2.10 1j1zC1 ASN 345 HD21 -0.12 -0.03 0.01 -0.04 7.03 6.84 1j1zC1 ASN 345 HD22 -0.01 0.03 -0.01 -0.04 7.74 7.70 1j1zC1 VAL 346 H -0.39 0.24 0.12 -0.55 8.24 7.66 1j1zC1 VAL 346 HA -0.14 0.22 0.92 -0.75 4.13 4.37 1j1zC1 VAL 346 HB -0.19 -0.00 0.11 -0.04 2.12 2.00 1j1zC1 VAL 346 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.72 1j1zC1 VAL 346 HG23 -0.00 -0.00 -0.24 -0.04 0.95 0.66 1j1zC1 TYR 347 H 0.02 0.79 0.24 -0.55 8.29 8.79 1j1zC1 TYR 347 HA -0.09 0.18 1.06 -0.75 4.56 4.97 1j1zC1 TYR 347 HB2 -0.06 -0.04 0.12 -0.04 3.06 3.04 1j1zC1 TYR 347 HB3 -0.04 0.09 -0.03 -0.04 2.98 2.96 1j1zC1 TYR 347 HD2 -0.04 0.07 -0.07 -0.04 7.15 7.08 1j1zC1 TYR 347 HE2 0.04 0.04 -0.07 -0.04 6.85 6.82 1j1zC1 VAL 348 H 0.03 0.19 0.17 -0.55 8.24 8.09 1j1zC1 VAL 348 HA 0.06 0.07 0.69 -0.75 4.13 4.19 1j1zC1 VAL 348 HB 0.03 0.00 0.16 -0.04 2.12 2.27 1j1zC1 VAL 348 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 1j1zC1 VAL 348 HG23 0.04 0.01 -0.02 -0.04 0.95 0.93 1j1zC1 VAL 349 H 0.07 0.56 0.49 -0.55 8.24 8.81 1j1zC1 VAL 349 HA 0.04 0.21 0.95 -0.75 4.13 4.58 1j1zC1 VAL 349 HB 0.10 -0.03 0.05 -0.04 2.12 2.19 1j1zC1 VAL 349 HG13 0.09 0.01 -0.20 -0.04 0.97 0.84 1j1zC1 VAL 349 HG23 0.21 -0.00 -0.23 -0.04 0.95 0.89 1j1zC1 GLY 350 H 0.04 0.37 0.39 -0.55 8.43 8.69 1j1zC1 GLY 350 HA2 -0.01 0.14 0.55 -0.51 4.01 4.18 1j1zC1 GLY 350 HA3 0.01 0.01 0.35 -0.51 4.01 3.87 1j1zC1 ARG 351 H -0.02 0.33 0.22 -0.55 8.46 8.43 1j1zC1 ARG 351 HA 0.01 0.22 0.72 -0.75 4.34 4.53 1j1zC1 ARG 351 HB2 -0.02 0.07 -0.02 -0.04 1.90 1.89 1j1zC1 ARG 351 HB3 -0.01 0.02 -0.08 -0.04 1.80 1.69 1j1zC1 ARG 351 HG2 -0.06 -0.04 -0.17 -0.04 1.67 1.37 1j1zC1 ARG 351 HG3 -0.05 0.19 -0.07 -0.04 1.67 1.70 1j1zC1 ARG 351 HD2 -0.04 -0.35 -0.26 -0.04 3.22 2.53 1j1zC1 ARG 351 HD3 -0.09 0.01 -0.02 -0.04 3.22 3.07 1j1zC1 LYS 352 H 0.01 0.65 0.42 -0.55 8.42 8.95 1j1zC1 LYS 352 HA -0.00 0.14 0.73 -0.75 4.32 4.43 1j1zC1 LYS 352 HB2 0.01 0.00 0.09 -0.04 1.87 1.93 1j1zC1 LYS 352 HB3 0.00 0.07 -0.04 -0.04 1.79 1.78 1j1zC1 LYS 352 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.36 1j1zC1 LYS 352 HG3 0.02 -0.06 -0.09 -0.04 1.46 1.29 1j1zC1 LYS 352 HD2 0.01 0.03 -0.07 -0.04 1.69 1.61 1j1zC1 LYS 352 HD3 0.00 0.01 -0.10 -0.04 1.68 1.56 1j1zC1 LYS 352 HE2 0.01 0.02 -0.09 -0.04 2.99 2.88 1j1zC1 LYS 352 HE3 0.01 -0.03 -0.12 -0.04 2.99 2.81 1j1zC1 ALA 353 H 0.01 0.29 0.23 -0.55 8.40 8.39 1j1zC1 ALA 353 HA 0.02 0.11 0.86 -0.75 4.34 4.57 1j1zC1 ALA 353 HB3 -0.00 0.06 0.01 -0.04 1.41 1.43 1j1zC1 PRO 354 HA 0.01 0.06 0.50 -0.51 4.44 4.51 1j1zC1 PRO 354 HB2 0.02 0.06 0.05 -0.04 2.28 2.37 1j1zC1 PRO 354 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 1j1zC1 PRO 354 HG2 0.03 0.09 0.06 -0.04 2.03 2.16 1j1zC1 PRO 354 HG3 0.06 0.03 0.03 -0.04 2.03 2.10 1j1zC1 PRO 354 HD2 0.03 0.40 0.18 -0.04 3.68 4.24 1j1zC1 PRO 354 HD3 0.04 0.05 0.11 -0.04 3.65 3.81 1j1zC1 LYS 355 H 0.00 0.13 -0.36 -0.55 8.42 7.64 1j1zC1 LYS 355 HA -0.00 0.21 0.87 -0.75 4.32 4.65 1j1zC1 LYS 355 HB2 -0.02 0.03 0.13 -0.04 1.87 1.96 1j1zC1 LYS 355 HB3 -0.02 0.03 0.19 -0.04 1.79 1.95 1j1zC1 LYS 355 HG2 -0.01 0.04 -0.01 -0.04 1.46 1.44 1j1zC1 LYS 355 HG3 0.00 -0.11 -0.40 -0.04 1.46 0.91 1j1zC1 LYS 355 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1j1zC1 LYS 355 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 1j1zC1 LYS 355 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 1j1zC1 LYS 355 HE3 -0.03 0.03 0.05 -0.04 2.99 3.00 1j1zC1 SER 356 H 0.01 0.27 -0.18 -0.55 8.46 8.01 1j1zC1 SER 356 HA 0.00 0.12 0.35 -0.75 4.49 4.21 1j1zC1 SER 356 HB2 0.03 -0.07 0.19 -0.04 3.95 4.05 1j1zC1 SER 356 HB3 0.04 0.05 0.14 -0.04 3.93 4.12 1j1zC1 LEU 357 H 0.02 0.59 0.36 -0.55 8.37 8.79 1j1zC1 LEU 357 HA -0.01 0.14 0.73 -0.75 4.35 4.46 1j1zC1 LEU 357 HB2 0.00 0.09 0.04 -0.04 1.64 1.73 1j1zC1 LEU 357 HB3 -0.01 -0.13 0.11 -0.04 1.64 1.57 1j1zC1 LEU 357 HG -0.02 0.18 0.02 -0.04 1.64 1.77 1j1zC1 LEU 357 HD13 -0.03 -0.01 -0.30 -0.04 0.93 0.54 1j1zC1 LEU 357 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.78 1j1zC1 TYR 358 H 0.13 -0.01 -0.05 -0.55 8.29 7.81 1j1zC1 TYR 358 HA -0.04 0.09 0.55 -0.75 4.56 4.40 1j1zC1 TYR 358 HB2 -0.03 0.08 0.10 -0.04 3.06 3.17 1j1zC1 TYR 358 HB3 -0.03 -0.03 0.09 -0.04 2.98 2.97 1j1zC1 TYR 358 HD2 -0.03 0.03 -0.06 -0.04 7.15 7.05 1j1zC1 TYR 358 HE2 -0.03 0.00 -0.05 -0.04 6.85 6.73 1j1zC1 ARG 359 H -0.58 0.24 0.10 -0.55 8.46 7.67 1j1zC1 ARG 359 HA -0.29 0.17 0.80 -0.75 4.34 4.26 1j1zC1 ARG 359 HB2 -0.21 0.04 0.13 -0.04 1.90 1.82 1j1zC1 ARG 359 HB3 -0.19 -0.13 0.04 -0.04 1.80 1.48 1j1zC1 ARG 359 HG2 -0.11 0.02 0.00 -0.04 1.67 1.54 1j1zC1 ARG 359 HG3 -0.11 0.16 -0.39 -0.04 1.67 1.29 1j1zC1 ARG 359 HD2 -0.06 0.05 -0.04 -0.04 3.22 3.13 1j1zC1 ARG 359 HD3 -0.09 0.00 -0.03 -0.04 3.22 3.07 1j1zC1 GLN 360 H -0.36 0.25 0.08 -0.55 8.47 7.90 1j1zC1 GLN 360 HA -0.41 0.10 0.43 -0.75 4.36 3.73 1j1zC1 GLN 360 HB2 0.02 0.06 0.12 -0.04 2.15 2.32 1j1zC1 GLN 360 HB3 -0.07 0.01 0.11 -0.04 2.02 2.03 1j1zC1 GLN 360 HG2 -0.03 -0.03 -0.13 -0.04 2.40 2.17 1j1zC1 GLN 360 HG3 0.05 0.01 0.09 -0.04 2.39 2.49 1j1zC1 GLN 360 HE21 0.04 0.03 0.00 -0.04 6.97 7.00 1j1zC1 GLN 360 HE22 0.05 -0.02 0.01 -0.04 7.69 7.68 1j1zC1 ASP 361 H -0.17 0.10 -0.21 -0.55 8.40 7.57 1j1zC1 ASP 361 HA -0.10 0.07 0.39 -0.75 4.63 4.23 1j1zC1 ASP 361 HB2 -0.08 0.06 0.10 -0.04 2.71 2.76 1j1zC1 ASP 361 HB3 -0.08 -0.03 0.08 -0.04 2.70 2.64 1j1zC1 LEU 362 H -0.24 0.41 -0.53 -0.55 8.37 7.47 1j1zC1 LEU 362 HA -0.20 0.14 0.66 -0.75 4.35 4.20 1j1zC1 LEU 362 HB2 -0.24 0.14 0.14 -0.04 1.64 1.63 1j1zC1 LEU 362 HB3 -0.24 -0.02 0.10 -0.04 1.64 1.44 1j1zC1 LEU 362 HG -0.16 -0.11 -0.02 -0.04 1.64 1.32 1j1zC1 LEU 362 HD13 -0.12 -0.00 0.03 -0.04 0.93 0.80 1j1zC1 LEU 362 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.74 1j1zC1 VAL 363 H -0.20 0.32 -0.07 -0.55 8.24 7.74 1j1zC1 VAL 363 HA -0.24 0.25 1.09 -0.75 4.13 4.48 1j1zC1 VAL 363 HB -0.01 -0.04 0.04 -0.04 2.12 2.07 1j1zC1 VAL 363 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 1j1zC1 VAL 363 HG23 0.00 -0.01 0.08 -0.04 0.95 0.98 1j1zC1 SER 364 H -0.13 0.40 0.19 -0.55 8.46 8.38 1j1zC1 SER 364 HA 0.02 0.05 0.48 -0.75 4.49 4.30 1j1zC1 SER 364 HB2 0.01 -0.07 0.03 -0.04 3.95 3.88 1j1zC1 SER 364 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 1j1zC1 PHE 365 H 0.26 0.11 0.08 -0.55 8.34 8.24 1j1zC1 PHE 365 HA -0.00 0.27 0.64 -0.75 4.62 4.77 1j1zC1 PHE 365 HB2 -0.00 -0.02 0.11 -0.04 3.15 3.19 1j1zC1 PHE 365 HB3 0.00 -0.00 0.08 -0.04 3.06 3.10 1j1zC1 PHE 365 HD2 0.00 -0.05 0.02 -0.04 7.28 7.21 1j1zC1 PHE 365 HE2 0.00 -0.01 -0.00 -0.04 7.38 7.32 1j1zC1 PHE 365 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.24 1j1zC1 GLY 370 HA2 -0.01 -0.05 0.15 -0.51 4.01 3.60 1j1zC1 GLY 370 HA3 0.00 -0.01 0.16 -0.51 4.01 3.66 1j1zC1 TYR 371 H 0.07 0.30 0.08 -0.55 8.29 8.19 1j1zC1 TYR 371 HA -0.06 0.12 1.01 -0.75 4.56 4.88 1j1zC1 TYR 371 HB2 -0.08 0.01 -0.05 -0.04 3.06 2.90 1j1zC1 TYR 371 HB3 -0.08 0.03 0.14 -0.04 2.98 3.02 1j1zC1 TYR 371 HD2 -0.09 0.00 -0.10 -0.04 7.15 6.92 1j1zC1 TYR 371 HE2 -0.10 -0.04 -0.05 -0.04 6.85 6.63 1j1zC1 ASP 372 H -0.39 0.18 0.12 -0.55 8.40 7.76 1j1zC1 ASP 372 HA -0.10 0.26 1.01 -0.75 4.63 5.06 1j1zC1 ASP 372 HB2 -0.08 0.11 -0.08 -0.04 2.71 2.61 1j1zC1 ASP 372 HB3 -0.13 -0.03 0.04 -0.04 2.70 2.53 1j1zC1 GLN 373 H -0.06 0.21 0.17 -0.55 8.47 8.24 1j1zC1 GLN 373 HA -0.05 0.14 0.41 -0.75 4.36 4.10 1j1zC1 GLN 373 HB2 -0.01 -0.05 0.20 -0.04 2.15 2.25 1j1zC1 GLN 373 HB3 0.01 0.04 0.02 -0.04 2.02 2.04 1j1zC1 GLN 373 HG2 0.02 0.03 0.11 -0.04 2.40 2.51 1j1zC1 GLN 373 HG3 0.03 0.04 0.06 -0.04 2.39 2.48 1j1zC1 GLN 373 HE21 0.12 0.04 -0.03 -0.04 6.97 7.06 1j1zC1 GLN 373 HE22 0.07 0.05 -0.02 -0.04 7.69 7.76 1j1zC1 LYS 374 H -0.04 0.14 0.03 -0.55 8.42 8.00 1j1zC1 LYS 374 HA -0.02 0.07 0.39 -0.75 4.32 4.00 1j1zC1 LYS 374 HB2 -0.02 0.03 0.12 -0.04 1.87 1.96 1j1zC1 LYS 374 HB3 -0.04 0.02 0.01 -0.04 1.79 1.74 1j1zC1 LYS 374 HG2 -0.02 -0.01 -0.06 -0.04 1.46 1.34 1j1zC1 LYS 374 HG3 -0.01 0.00 0.09 -0.04 1.46 1.51 1j1zC1 LYS 374 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1j1zC1 LYS 374 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 1j1zC1 LYS 374 HE2 -0.01 0.03 -0.00 -0.04 2.99 2.97 1j1zC1 LYS 374 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1j1zC1 ASP 375 H -0.12 0.18 -0.71 -0.55 8.40 7.20 1j1zC1 ASP 375 HA -0.05 0.03 0.42 -0.75 4.63 4.27 1j1zC1 ASP 375 HB2 -0.31 0.32 0.17 -0.04 2.71 2.85 1j1zC1 ASP 375 HB3 -0.17 0.01 0.02 -0.04 2.70 2.52 1j1zC1 ALA 376 H -0.11 0.44 0.02 -0.55 8.40 8.20 1j1zC1 ALA 376 HA 0.05 0.03 0.43 -0.75 4.34 4.09 1j1zC1 ALA 376 HB3 0.05 0.03 0.11 -0.04 1.41 1.57 1j1zC1 GLU 377 H 0.02 0.24 -0.27 -0.55 8.60 8.04 1j1zC1 GLU 377 HA 0.05 0.04 0.42 -0.75 4.29 4.04 1j1zC1 GLU 377 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 1j1zC1 GLU 377 HB3 0.01 0.17 0.15 -0.04 1.99 2.29 1j1zC1 GLU 377 HG2 0.01 0.01 -0.24 -0.04 2.34 2.08 1j1zC1 GLU 377 HG3 0.02 -0.03 0.02 -0.04 2.34 2.31 1j1zC1 GLY 378 H 0.03 0.40 -0.09 -0.55 8.43 8.23 1j1zC1 GLY 378 HA2 0.02 0.00 0.43 -0.51 4.01 3.95 1j1zC1 GLY 378 HA3 0.03 0.06 0.33 -0.51 4.01 3.93 1j1zC1 PHE 379 H 0.18 0.54 -0.15 -0.55 8.34 8.37 1j1zC1 PHE 379 HA -0.00 -0.00 0.42 -0.75 4.62 4.28 1j1zC1 PHE 379 HB2 -0.01 0.01 0.12 -0.04 3.15 3.23 1j1zC1 PHE 379 HB3 0.00 0.17 0.25 -0.04 3.06 3.44 1j1zC1 PHE 379 HD2 0.02 0.01 0.01 -0.04 7.28 7.28 1j1zC1 PHE 379 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.35 1j1zC1 PHE 379 HZ 0.03 -0.00 -0.01 -0.04 7.32 7.29 1j1zC1 ILE 380 H 0.15 0.64 -0.01 -0.55 8.25 8.48 1j1zC1 ILE 380 HA -0.17 -0.01 0.37 -0.75 4.18 3.62 1j1zC1 ILE 380 HB 0.04 0.09 0.19 -0.04 1.89 2.18 1j1zC1 ILE 380 HG12 0.10 -0.04 0.04 -0.04 1.49 1.55 1j1zC1 ILE 380 HG13 0.22 0.18 0.13 -0.04 1.21 1.69 1j1zC1 ILE 380 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1j1zC1 ILE 380 HD13 0.09 -0.02 -0.04 -0.04 0.88 0.86 1j1zC1 LYS 381 H -0.01 0.65 -0.08 -0.55 8.42 8.42 1j1zC1 LYS 381 HA -0.03 -0.00 0.39 -0.75 4.32 3.93 1j1zC1 LYS 381 HB2 -0.01 0.08 0.19 -0.04 1.87 2.09 1j1zC1 LYS 381 HB3 -0.01 -0.05 0.01 -0.04 1.79 1.69 1j1zC1 LYS 381 HG2 0.00 0.15 0.09 -0.04 1.46 1.66 1j1zC1 LYS 381 HG3 0.00 -0.05 -0.01 -0.04 1.46 1.35 1j1zC1 LYS 381 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.64 1j1zC1 LYS 381 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.63 1j1zC1 LYS 381 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1j1zC1 LYS 381 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 1j1zC1 ILE 382 H -0.05 0.60 -0.04 -0.55 8.25 8.21 1j1zC1 ILE 382 HA -0.04 -0.02 0.47 -0.75 4.18 3.83 1j1zC1 ILE 382 HB -0.07 0.13 0.19 -0.04 1.89 2.10 1j1zC1 ILE 382 HG12 -0.01 0.21 0.17 -0.04 1.49 1.81 1j1zC1 ILE 382 HG13 0.00 -0.05 0.04 -0.04 1.21 1.17 1j1zC1 ILE 382 HG23 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1j1zC1 ILE 382 HD13 -0.01 -0.03 0.02 -0.04 0.88 0.83 1j1zC1 GLN 383 H -0.23 0.67 -0.06 -0.55 8.47 8.30 1j1zC1 GLN 383 HA -0.16 -0.01 0.44 -0.75 4.36 3.87 1j1zC1 GLN 383 HB2 -0.32 0.11 0.15 -0.04 2.15 2.04 1j1zC1 GLN 383 HB3 -0.23 -0.07 0.03 -0.04 2.02 1.71 1j1zC1 GLN 383 HG2 -0.80 0.13 0.08 -0.04 2.40 1.77 1j1zC1 GLN 383 HG3 -1.16 -0.06 -0.05 -0.04 2.39 1.08 1j1zC1 GLN 383 HE21 -0.03 -0.02 0.00 -0.04 6.97 6.88 1j1zC1 GLN 383 HE22 -0.48 -0.01 -0.00 -0.04 7.69 7.17 1j1zC1 ALA 384 H -0.10 0.52 -0.30 -0.55 8.40 7.97 1j1zC1 ALA 384 HA -0.05 0.03 0.55 -0.75 4.34 4.11 1j1zC1 ALA 384 HB3 -0.04 0.00 0.11 -0.04 1.41 1.45 1j1zC1 LEU 385 H -0.05 0.45 -0.19 -0.55 8.37 8.03 1j1zC1 LEU 385 HA -0.02 -0.01 0.36 -0.75 4.35 3.92 1j1zC1 LEU 385 HB2 -0.03 0.10 0.21 -0.04 1.64 1.88 1j1zC1 LEU 385 HB3 -0.03 0.02 0.18 -0.04 1.64 1.77 1j1zC1 LEU 385 HG -0.02 -0.05 -0.14 -0.04 1.64 1.39 1j1zC1 LEU 385 HD13 -0.01 -0.01 0.03 -0.04 0.93 0.90 1j1zC1 LEU 385 HD23 -0.02 -0.00 0.02 -0.04 0.89 0.85 1j1zC1 ARG 386 H -0.03 0.28 -0.07 -0.55 8.46 8.08 1j1zC1 ARG 386 HA -0.02 0.02 0.38 -0.75 4.34 3.97 1j1zC1 ARG 386 HB2 -0.02 -0.01 0.09 -0.04 1.90 1.93 1j1zC1 ARG 386 HB3 -0.02 0.02 0.12 -0.04 1.80 1.88 1j1zC1 ARG 386 HG2 -0.03 0.07 0.04 -0.04 1.67 1.71 1j1zC1 ARG 386 HG3 -0.02 -0.01 -0.16 -0.04 1.67 1.45 1j1zC1 ARG 386 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 1j1zC1 ARG 386 HD3 -0.02 -0.01 0.04 -0.04 3.22 3.19 1j1zC1 LEU 387 H -0.03 0.28 -0.33 -0.55 8.37 7.75 1j1zC1 LEU 387 HA -0.01 0.03 0.52 -0.75 4.35 4.14 1j1zC1 LEU 387 HB2 -0.02 0.14 0.14 -0.04 1.64 1.86 1j1zC1 LEU 387 HB3 -0.01 -0.04 0.07 -0.04 1.64 1.61 1j1zC1 LEU 387 HG -0.03 0.07 0.08 -0.04 1.64 1.72 1j1zC1 LEU 387 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 1j1zC1 LEU 387 HD23 -0.02 -0.01 -0.02 -0.04 0.89 0.80 1j1zC1 ARG 388 H -0.02 0.64 0.03 -0.55 8.46 8.56 1j1zC1 ARG 388 HA -0.01 0.01 0.47 -0.75 4.34 4.05 1j1zC1 ARG 388 HB2 -0.01 0.12 0.18 -0.04 1.90 2.15 1j1zC1 ARG 388 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.71 1j1zC1 ARG 388 HG2 -0.01 -0.04 0.00 -0.04 1.67 1.58 1j1zC1 ARG 388 HG3 -0.02 0.05 -0.16 -0.04 1.67 1.50 1j1zC1 ARG 388 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1j1zC1 ARG 388 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1j1zC1 VAL 389 H -0.01 0.65 -0.00 -0.55 8.24 8.32 1j1zC1 VAL 389 HA -0.01 0.00 0.37 -0.75 4.13 3.74 1j1zC1 VAL 389 HB -0.01 0.10 0.13 -0.04 2.12 2.30 1j1zC1 VAL 389 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 1j1zC1 VAL 389 HG23 -0.01 0.03 0.01 -0.04 0.95 0.95 1j1zC1 ARG 390 H -0.01 0.46 -0.26 -0.55 8.46 8.10 1j1zC1 ARG 390 HA -0.01 -0.02 0.38 -0.75 4.34 3.94 1j1zC1 ARG 390 HB2 -0.01 0.08 0.19 -0.04 1.90 2.12 1j1zC1 ARG 390 HB3 -0.01 0.14 0.21 -0.04 1.80 2.10 1j1zC1 ARG 390 HG2 -0.01 -0.01 -0.17 -0.04 1.67 1.44 1j1zC1 ARG 390 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 1j1zC1 ARG 390 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.17 1j1zC1 ARG 390 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.19 1j1zC1 ALA 391 H -0.01 0.55 -0.08 -0.55 8.40 8.32 1j1zC1 ALA 391 HA -0.00 -0.01 0.38 -0.75 4.34 3.95 1j1zC1 ALA 391 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 1j1zC1 LEU 392 H -0.01 0.60 -0.13 -0.55 8.37 8.28 1j1zC1 LEU 392 HA -0.00 0.06 0.36 -0.75 4.35 4.02 1j1zC1 LEU 392 HB2 -0.01 0.10 0.18 -0.04 1.64 1.88 1j1zC1 LEU 392 HB3 -0.00 -0.07 0.02 -0.04 1.64 1.54 1j1zC1 LEU 392 HG -0.01 0.11 0.06 -0.04 1.64 1.76 1j1zC1 LEU 392 HD13 -0.01 -0.04 -0.11 -0.04 0.93 0.73 1j1zC1 LEU 392 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 1j1zC1 VAL 393 H -0.00 0.65 -0.09 -0.55 8.24 8.25 1j1zC1 VAL 393 HA -0.00 -0.02 0.42 -0.75 4.13 3.77 1j1zC1 VAL 393 HB -0.00 0.13 0.16 -0.04 2.12 2.37 1j1zC1 VAL 393 HG13 -0.00 -0.03 -0.05 -0.04 0.97 0.84 1j1zC1 VAL 393 HG23 -0.00 0.02 0.04 -0.04 0.95 0.97 1j1zC1 GLU 394 H -0.00 0.53 -0.24 -0.55 8.60 8.34 1j1zC1 GLU 394 HA -0.00 -0.03 0.45 -0.75 4.29 3.96 1j1zC1 GLU 394 HB2 -0.00 0.16 0.11 -0.04 2.09 2.31 1j1zC1 GLU 394 HB3 -0.00 -0.12 0.18 -0.04 1.99 2.01 1j1zC1 GLU 394 HG2 -0.00 0.35 0.04 -0.04 2.34 2.69 1j1zC1 GLU 394 HG3 -0.00 -0.11 0.01 -0.04 2.34 2.20 1j1zC1 ARG 395 H -0.00 0.38 -1.26 -0.55 8.46 7.03 1j1zC1 ARG 395 HA -0.00 0.11 0.22 -0.75 4.34 3.92 1j1zC1 ARG 395 HB2 -0.00 0.10 -0.17 -0.04 1.90 1.79 1j1zC1 ARG 395 HB3 -0.00 -0.11 0.08 -0.04 1.80 1.73 1j1zC1 ARG 395 HG2 -0.00 -0.09 0.03 -0.04 1.67 1.57 1j1zC1 ARG 395 HG3 -0.00 0.24 -0.02 -0.04 1.67 1.84 1j1zC1 ARG 395 HD2 -0.00 -0.08 -0.01 -0.04 3.22 3.10 1j1zC1 ARG 395 HD3 -0.00 -0.06 0.00 -0.04 3.22 3.12