============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TRP 11 1.040 12.366 12.650 32.194 -99.200 -91.000 TRP6 11 1.020 14.647 13.220 31.936 -99.200 -91.000 TRP 47 1.040 9.276 15.902 33.942 -99.200 -91.000 TRP6 47 1.020 11.473 16.679 34.367 -99.200 -91.000 TYR 49 0.840 9.136 22.377 25.180 -99.200 -91.000 PHE 51 1.000 10.781 27.993 24.054 -99.200 -91.000 TYR 57 0.840 4.289 35.790 8.619 -99.200 -91.000 TYR 65 0.840 10.073 30.624 15.867 -99.200 -91.000 HIS 71 0.900 25.941 15.604 27.608 -99.200 -91.000 TYR 75 0.840 18.549 10.288 31.231 -99.200 -91.000 TYR 88 0.840 20.588 5.715 33.132 -99.200 -91.000 TRP 101 1.040 21.639 27.948 5.259 -99.200 -91.000 TRP6 101 1.020 23.681 27.994 4.077 -99.200 -91.000 TYR 120 0.840 36.759 16.909 12.407 -99.200 -91.000 TRP 138 1.040 18.445 24.037 6.269 -99.200 -91.000 TRP6 138 1.020 20.007 23.871 4.492 -99.200 -91.000 HIS 140 0.900 22.257 13.312 11.362 -99.200 -91.000 TRP 142 1.040 26.309 12.510 13.588 -99.200 -91.000 TRP6 142 1.020 26.830 14.815 13.494 -99.200 -91.000 TYR 156 0.840 31.929 13.140 21.095 -99.200 -91.000 TYR 167 0.840 26.398 31.792 1.892 -99.200 -91.000 HIS 170 0.900 31.254 31.472 15.336 -99.200 -91.000 TYR 185 0.840 26.158 36.581 -0.238 -99.200 -91.000 TRP 198 1.040 15.560 72.906 -13.545 -99.200 -91.000 TRP6 198 1.020 13.290 72.484 -13.001 -99.200 -91.000 TRP 234 1.040 19.109 72.353 -10.480 -99.200 -91.000 TRP6 234 1.020 17.101 72.410 -9.233 -99.200 -91.000 TYR 236 0.840 18.398 61.506 -9.480 -99.200 -91.000 PHE 238 1.000 16.869 57.984 -5.070 -99.200 -91.000 TYR 244 0.840 21.423 39.888 -7.535 -99.200 -91.000 TYR 252 0.840 16.676 49.588 -7.261 -99.200 -91.000 HIS 258 0.900 1.828 68.813 -12.299 -99.200 -91.000 TYR 262 0.840 9.367 74.142 -15.600 -99.200 -91.000 TYR 275 0.840 7.550 78.428 -18.358 -99.200 -91.000 TRP 288 1.040 3.294 43.187 -13.413 -99.200 -91.000 TRP6 288 1.020 1.096 42.326 -13.606 -99.200 -91.000 TYR 307 0.840 -10.709 56.443 -18.278 -99.200 -91.000 TRP 325 1.040 6.550 45.479 -16.549 -99.200 -91.000 TRP6 325 1.020 4.728 44.286 -17.469 -99.200 -91.000 HIS 327 0.900 3.269 56.047 -22.790 -99.200 -91.000 TRP 329 1.040 -0.335 58.592 -22.409 -99.200 -91.000 TRP6 329 1.020 -0.967 57.481 -20.423 -99.200 -91.000 TYR 343 0.840 -5.053 65.222 -17.080 -99.200 -91.000 TYR 354 0.840 -1.433 38.844 -11.050 -99.200 -91.000 HIS 357 0.900 -3.960 50.872 -4.701 -99.200 -91.000 TYR 372 0.840 -0.932 34.567 -8.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d2pA1 GLU 535 HA 0.08 -0.07 0.24 -0.75 4.29 3.78 1d2pA1 GLU 535 HB2 0.15 -0.01 0.06 -0.04 2.09 2.25 1d2pA1 GLU 535 HB3 0.34 -0.08 0.08 -0.04 1.99 2.29 1d2pA1 GLU 535 HG2 0.20 -0.01 -0.02 -0.04 2.34 2.47 1d2pA1 GLU 535 HG3 0.11 0.07 -0.12 -0.04 2.34 2.36 1d2pA1 THR 536 H 0.05 0.06 0.12 -0.55 8.28 7.96 1d2pA1 THR 536 HA 0.06 0.22 1.00 -0.75 4.39 4.91 1d2pA1 THR 536 HB 0.03 -0.05 0.02 -0.04 4.32 4.29 1d2pA1 THR 536 HG23 0.05 0.00 -0.15 -0.04 1.22 1.07 1d2pA1 THR 537 H 0.03 0.59 0.34 -0.55 8.28 8.68 1d2pA1 THR 537 HA 0.01 0.18 0.88 -0.75 4.39 4.71 1d2pA1 THR 537 HB 0.01 -0.00 -0.19 -0.04 4.32 4.10 1d2pA1 THR 537 HG23 0.01 -0.03 0.11 -0.04 1.22 1.26 1d2pA1 SER 538 H -0.00 0.26 0.20 -0.55 8.46 8.37 1d2pA1 SER 538 HA -0.00 0.28 1.03 -0.75 4.49 5.05 1d2pA1 SER 538 HB2 -0.00 -0.03 0.03 -0.04 3.95 3.90 1d2pA1 SER 538 HB3 -0.01 0.01 -0.07 -0.04 3.93 3.82 1d2pA1 SER 539 H 0.04 0.72 0.26 -0.55 8.46 8.94 1d2pA1 SER 539 HA 0.01 0.18 0.98 -0.75 4.49 4.90 1d2pA1 SER 539 HB2 -0.13 0.01 -0.11 -0.04 3.95 3.68 1d2pA1 SER 539 HB3 0.11 -0.05 0.13 -0.04 3.93 4.07 1d2pA1 ILE 540 H -0.04 0.22 0.14 -0.55 8.25 8.03 1d2pA1 ILE 540 HA -0.24 0.28 1.18 -0.75 4.18 4.64 1d2pA1 ILE 540 HB -0.15 0.09 0.14 -0.04 1.89 1.93 1d2pA1 ILE 540 HG12 -0.09 -0.06 -0.11 -0.04 1.49 1.19 1d2pA1 ILE 540 HG13 -0.18 0.10 -0.35 -0.04 1.21 0.73 1d2pA1 ILE 540 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.66 1d2pA1 ILE 540 HD13 -0.07 -0.01 -0.05 -0.04 0.88 0.70 1d2pA1 GLY 541 H -0.82 0.59 0.37 -0.55 8.43 8.03 1d2pA1 GLY 541 HA2 -0.20 0.03 0.46 -0.51 4.01 3.79 1d2pA1 GLY 541 HA3 -0.36 0.17 0.39 -0.51 4.01 3.71 1d2pA1 GLU 542 H 0.03 0.34 0.26 -0.55 8.60 8.69 1d2pA1 GLU 542 HA 0.13 0.14 0.97 -0.75 4.29 4.78 1d2pA1 GLU 542 HB2 0.07 0.18 0.11 -0.04 2.09 2.40 1d2pA1 GLU 542 HB3 0.00 0.01 -0.07 -0.04 1.99 1.89 1d2pA1 GLU 542 HG2 -0.01 -0.08 -0.07 -0.04 2.34 2.14 1d2pA1 GLU 542 HG3 0.01 -0.06 -0.14 -0.04 2.34 2.11 1d2pA1 LYS 543 H 0.18 0.86 0.37 -0.55 8.42 9.27 1d2pA1 LYS 543 HA -0.12 0.19 0.94 -0.75 4.32 4.57 1d2pA1 LYS 543 HB2 0.02 -0.05 -0.04 -0.04 1.87 1.75 1d2pA1 LYS 543 HB3 0.16 0.01 0.14 -0.04 1.79 2.07 1d2pA1 LYS 543 HG2 -0.49 -0.07 -0.15 -0.04 1.46 0.71 1d2pA1 LYS 543 HG3 -1.16 -0.05 -0.36 -0.04 1.46 -0.14 1d2pA1 LYS 543 HD2 -0.36 0.24 0.17 -0.04 1.69 1.70 1d2pA1 LYS 543 HD3 -0.40 -0.09 -0.12 -0.04 1.68 1.02 1d2pA1 LYS 543 HE2 -1.06 0.17 -0.13 -0.04 2.99 1.94 1d2pA1 LYS 543 HE3 -0.62 -0.08 -0.28 -0.04 2.99 1.98 1d2pA1 VAL 544 H -0.29 0.72 0.29 -0.55 8.24 8.41 1d2pA1 VAL 544 HA -0.21 0.19 1.04 -0.75 4.13 4.40 1d2pA1 VAL 544 HB -0.05 0.04 -0.00 -0.04 2.12 2.07 1d2pA1 VAL 544 HG13 -0.07 0.01 -0.22 -0.04 0.97 0.64 1d2pA1 VAL 544 HG23 -0.05 -0.01 -0.21 -0.04 0.95 0.63 1d2pA1 TRP 545 H -0.05 0.18 0.14 -0.55 7.97 7.69 1d2pA1 TRP 545 HA -0.13 0.25 0.97 -0.75 4.62 4.96 1d2pA1 TRP 545 HB2 -0.20 -0.03 0.11 -0.04 3.23 3.07 1d2pA1 TRP 545 HB3 -0.12 -0.07 -0.00 -0.04 3.23 2.99 1d2pA1 TRP 545 HD1 -0.80 0.02 -0.05 -0.04 7.22 6.34 1d2pA1 TRP 545 HE1 -3.50 0.01 -0.16 -0.04 10.20 6.50 1d2pA1 TRP 545 HE3 -0.31 0.03 -0.01 -0.04 7.59 7.25 1d2pA1 TRP 545 HZ2 -0.81 0.01 -0.23 -0.04 7.44 6.37 1d2pA1 TRP 545 HZ3 -1.68 0.02 -0.10 -0.04 7.13 5.33 1d2pA1 TRP 545 HH2 -0.46 0.02 -0.12 -0.04 7.19 6.59 1d2pA1 ASP 546 H 0.26 0.70 0.17 -0.55 8.40 9.00 1d2pA1 ASP 546 HA 0.11 0.12 0.89 -0.75 4.63 4.99 1d2pA1 ASP 546 HB2 0.05 0.05 -0.09 -0.04 2.71 2.69 1d2pA1 ASP 546 HB3 0.10 0.01 0.09 -0.04 2.70 2.86 1d2pA1 ASP 547 H 0.14 0.10 -0.05 -0.55 8.40 8.04 1d2pA1 ASP 547 HA 0.14 0.29 0.77 -0.75 4.63 5.07 1d2pA1 ASP 547 HB2 -0.03 -0.01 0.23 -0.04 2.71 2.86 1d2pA1 ASP 547 HB3 0.28 0.09 0.03 -0.04 2.70 3.06 1d2pA1 LYS 548 H 0.06 0.18 0.08 -0.55 8.42 8.19 1d2pA1 LYS 548 HA 0.03 0.10 0.34 -0.75 4.32 4.04 1d2pA1 LYS 548 HB2 0.01 0.04 0.15 -0.04 1.87 2.03 1d2pA1 LYS 548 HB3 0.02 0.08 0.17 -0.04 1.79 2.01 1d2pA1 LYS 548 HG2 0.06 -0.12 -0.36 -0.04 1.46 1.00 1d2pA1 LYS 548 HG3 0.04 0.07 -0.07 -0.04 1.46 1.46 1d2pA1 LYS 548 HD2 0.04 -0.05 0.04 -0.04 1.69 1.68 1d2pA1 LYS 548 HD3 0.03 0.06 -0.02 -0.04 1.68 1.71 1d2pA1 LYS 548 HE2 0.02 0.03 0.01 -0.04 2.99 3.00 1d2pA1 LYS 548 HE3 0.02 0.00 0.04 -0.04 2.99 3.01 1d2pA1 ASP 549 H 0.03 -0.00 -0.12 -0.55 8.40 7.76 1d2pA1 ASP 549 HA -0.00 0.03 0.26 -0.75 4.63 4.16 1d2pA1 ASP 549 HB2 0.00 0.13 -0.37 -0.04 2.71 2.43 1d2pA1 ASP 549 HB3 -0.01 0.06 0.25 -0.04 2.70 2.96 1d2pA1 ASN 550 H -0.05 0.03 -0.37 -0.55 8.53 7.59 1d2pA1 ASN 550 HA -0.17 -0.05 0.30 -0.75 4.76 4.08 1d2pA1 ASN 550 HB2 -0.22 -0.05 -0.18 -0.04 2.88 2.40 1d2pA1 ASN 550 HB3 -0.12 0.31 -0.01 -0.04 2.79 2.94 1d2pA1 ASN 550 HD21 -0.14 0.07 0.01 -0.04 7.03 6.92 1d2pA1 ASN 550 HD22 -0.13 0.08 0.02 -0.04 7.74 7.68 1d2pA1 GLN 551 H -0.06 0.30 -0.22 -0.55 8.47 7.95 1d2pA1 GLN 551 HA -0.04 0.13 0.36 -0.75 4.36 4.06 1d2pA1 GLN 551 HB2 -0.02 -0.05 0.14 -0.04 2.15 2.18 1d2pA1 GLN 551 HB3 -0.02 -0.00 -0.04 -0.04 2.02 1.92 1d2pA1 GLN 551 HG2 -0.01 -0.01 0.08 -0.04 2.40 2.42 1d2pA1 GLN 551 HG3 -0.01 0.42 0.18 -0.04 2.39 2.95 1d2pA1 GLN 551 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 1d2pA1 GLN 551 HE22 0.00 0.03 0.04 -0.04 7.69 7.72 1d2pA1 ASP 552 H -0.14 0.06 -0.16 -0.55 8.40 7.61 1d2pA1 ASP 552 HA -0.05 0.18 0.55 -0.75 4.63 4.55 1d2pA1 ASP 552 HB2 -0.31 -0.07 0.00 -0.04 2.71 2.29 1d2pA1 ASP 552 HB3 -0.07 0.04 0.07 -0.04 2.70 2.71 1d2pA1 GLY 553 H -0.13 0.42 -0.73 -0.55 8.43 7.44 1d2pA1 GLY 553 HA2 -0.13 0.04 0.32 -0.51 4.01 3.73 1d2pA1 GLY 553 HA3 -0.08 0.07 0.31 -0.51 4.01 3.80 1d2pA1 LYS 554 H -0.27 -0.06 -0.21 -0.55 8.42 7.32 1d2pA1 LYS 554 HA -0.08 0.27 0.87 -0.75 4.32 4.63 1d2pA1 LYS 554 HB2 -0.49 -0.11 -0.11 -0.04 1.87 1.12 1d2pA1 LYS 554 HB3 -0.04 -0.00 0.06 -0.04 1.79 1.77 1d2pA1 LYS 554 HG2 -0.06 0.26 -0.25 -0.04 1.46 1.37 1d2pA1 LYS 554 HG3 0.06 -0.08 -0.05 -0.04 1.46 1.35 1d2pA1 LYS 554 HD2 0.04 -0.06 0.04 -0.04 1.69 1.66 1d2pA1 LYS 554 HD3 -0.01 0.15 0.05 -0.04 1.68 1.83 1d2pA1 LYS 554 HE2 0.02 0.04 -0.01 -0.04 2.99 3.01 1d2pA1 LYS 554 HE3 0.07 -0.07 -0.01 -0.04 2.99 2.94 1d2pA1 ARG 555 H -0.23 -0.01 -0.08 -0.55 8.46 7.59 1d2pA1 ARG 555 HA -0.33 0.12 0.51 -0.75 4.34 3.89 1d2pA1 ARG 555 HB2 -0.55 -0.15 0.06 -0.04 1.90 1.22 1d2pA1 ARG 555 HB3 -0.46 0.01 0.05 -0.04 1.80 1.36 1d2pA1 ARG 555 HG2 -1.22 0.33 -0.19 -0.04 1.67 0.55 1d2pA1 ARG 555 HG3 -2.78 -0.05 -0.03 -0.04 1.67 -1.23 1d2pA1 ARG 555 HD2 -0.75 0.02 -0.09 -0.04 3.22 2.36 1d2pA1 ARG 555 HD3 -2.62 0.00 -0.09 -0.04 3.22 0.47 1d2pA1 PRO 556 HA -0.02 0.07 0.44 -0.51 4.44 4.42 1d2pA1 PRO 556 HB2 0.08 0.00 0.13 -0.04 2.28 2.44 1d2pA1 PRO 556 HB3 0.03 0.03 0.13 -0.04 2.02 2.17 1d2pA1 PRO 556 HG2 0.12 0.02 -0.08 -0.04 2.03 2.05 1d2pA1 PRO 556 HG3 0.08 0.02 0.05 -0.04 2.03 2.13 1d2pA1 PRO 556 HD2 -0.78 0.00 0.16 -0.04 3.68 3.02 1d2pA1 PRO 556 HD3 -0.10 0.26 0.21 -0.04 3.65 3.98 1d2pA1 GLU 557 H 0.06 0.11 0.16 -0.55 8.60 8.38 1d2pA1 GLU 557 HA 0.16 0.14 0.53 -0.75 4.29 4.36 1d2pA1 GLU 557 HB2 0.04 -0.00 -0.03 -0.04 2.09 2.06 1d2pA1 GLU 557 HB3 0.03 -0.01 0.12 -0.04 1.99 2.09 1d2pA1 GLU 557 HG2 0.01 0.02 0.04 -0.04 2.34 2.37 1d2pA1 GLU 557 HG3 0.02 0.04 0.07 -0.04 2.34 2.43 1d2pA1 LYS 558 H 0.19 0.14 -0.05 -0.55 8.42 8.15 1d2pA1 LYS 558 HA 0.53 0.19 0.59 -0.75 4.32 4.88 1d2pA1 LYS 558 HB2 0.08 0.21 0.08 -0.04 1.87 2.20 1d2pA1 LYS 558 HB3 0.06 -0.08 -0.34 -0.04 1.79 1.39 1d2pA1 LYS 558 HG2 0.10 0.04 -0.41 -0.04 1.46 1.15 1d2pA1 LYS 558 HG3 0.04 -0.04 -0.14 -0.04 1.46 1.29 1d2pA1 LYS 558 HD2 0.05 -0.02 -0.11 -0.04 1.69 1.57 1d2pA1 LYS 558 HD3 0.09 -0.06 -0.05 -0.04 1.68 1.62 1d2pA1 LYS 558 HE2 0.04 0.01 -0.11 -0.04 2.99 2.89 1d2pA1 LYS 558 HE3 0.05 -0.00 -0.07 -0.04 2.99 2.92 1d2pA1 VAL 559 H 0.27 0.48 0.34 -0.55 8.24 8.78 1d2pA1 VAL 559 HA 0.11 0.18 0.76 -0.75 4.13 4.43 1d2pA1 VAL 559 HB -0.00 0.02 -0.02 -0.04 2.12 2.07 1d2pA1 VAL 559 HG13 0.09 0.01 -0.23 -0.04 0.97 0.80 1d2pA1 VAL 559 HG23 0.10 0.00 -0.14 -0.04 0.95 0.87 1d2pA1 SER 560 H 0.03 0.22 0.11 -0.55 8.46 8.27 1d2pA1 SER 560 HA 0.01 0.33 1.05 -0.75 4.49 5.13 1d2pA1 SER 560 HB2 0.03 -0.07 0.15 -0.04 3.95 4.02 1d2pA1 SER 560 HB3 0.03 0.02 -0.06 -0.04 3.93 3.88 1d2pA1 VAL 561 H -0.04 0.61 0.27 -0.55 8.24 8.53 1d2pA1 VAL 561 HA -0.05 0.22 1.00 -0.75 4.13 4.55 1d2pA1 VAL 561 HB -0.23 0.09 -0.04 -0.04 2.12 1.89 1d2pA1 VAL 561 HG13 -0.30 -0.01 -0.20 -0.04 0.97 0.43 1d2pA1 VAL 561 HG23 -0.25 0.03 -0.11 -0.04 0.95 0.57 1d2pA1 ASN 562 H -0.01 0.64 0.29 -0.55 8.53 8.91 1d2pA1 ASN 562 HA 0.05 0.22 0.98 -0.75 4.76 5.26 1d2pA1 ASN 562 HB2 -0.00 -0.08 -0.07 -0.04 2.88 2.69 1d2pA1 ASN 562 HB3 0.00 0.02 -0.09 -0.04 2.79 2.68 1d2pA1 ASN 562 HD21 0.03 -0.05 -0.27 -0.04 7.03 6.70 1d2pA1 ASN 562 HD22 0.01 -0.02 -0.42 -0.04 7.74 7.27 1d2pA1 LEU 563 H -0.12 0.70 0.36 -0.55 8.37 8.77 1d2pA1 LEU 563 HA -0.27 0.24 0.90 -0.75 4.35 4.48 1d2pA1 LEU 563 HB2 -1.64 0.01 -0.05 -0.04 1.64 -0.08 1d2pA1 LEU 563 HB3 -0.46 -0.09 0.16 -0.04 1.64 1.20 1d2pA1 LEU 563 HG -0.22 -0.00 -0.31 -0.04 1.64 1.06 1d2pA1 LEU 563 HD13 -0.51 0.03 -0.08 -0.04 0.93 0.33 1d2pA1 LEU 563 HD23 -0.70 -0.01 -0.14 -0.04 0.89 0.01 1d2pA1 LEU 564 H -0.02 0.88 0.32 -0.55 8.37 9.01 1d2pA1 LEU 564 HA 0.01 0.29 0.74 -0.75 4.35 4.64 1d2pA1 LEU 564 HB2 0.02 0.06 -0.07 -0.04 1.64 1.62 1d2pA1 LEU 564 HB3 0.02 -0.18 -0.29 -0.04 1.64 1.15 1d2pA1 LEU 564 HG 0.01 -0.01 -0.56 -0.04 1.64 1.04 1d2pA1 LEU 564 HD13 -0.01 0.04 -0.56 -0.04 0.93 0.37 1d2pA1 LEU 564 HD23 0.01 0.01 -0.30 -0.04 0.89 0.57 1d2pA1 ALA 565 H 0.04 0.84 0.19 -0.55 8.40 8.92 1d2pA1 ALA 565 HA -0.16 0.17 0.75 -0.75 4.34 4.35 1d2pA1 ALA 565 HB3 0.03 0.02 0.01 -0.04 1.41 1.42 1d2pA1 ASN 566 H -0.11 0.86 0.17 -0.55 8.53 8.91 1d2pA1 ASN 566 HA -0.01 0.09 0.38 -0.75 4.76 4.47 1d2pA1 ASN 566 HB2 -0.04 0.16 -0.07 -0.04 2.88 2.90 1d2pA1 ASN 566 HB3 -0.01 -0.02 0.26 -0.04 2.79 2.98 1d2pA1 ASN 566 HD21 -0.10 0.05 -0.03 -0.04 7.03 6.91 1d2pA1 ASN 566 HD22 -0.07 0.04 -0.13 -0.04 7.74 7.54 1d2pA1 GLY 567 H 0.01 0.08 -0.42 -0.55 8.43 7.56 1d2pA1 GLY 567 HA2 0.01 -0.00 0.07 -0.51 4.01 3.57 1d2pA1 GLY 567 HA3 -0.04 0.25 0.44 -0.51 4.01 4.15 1d2pA1 GLU 568 H -0.00 0.26 -0.48 -0.55 8.60 7.84 1d2pA1 GLU 568 HA 0.00 0.14 0.87 -0.75 4.29 4.55 1d2pA1 GLU 568 HB2 -0.00 0.02 -0.18 -0.04 2.09 1.89 1d2pA1 GLU 568 HB3 0.00 0.11 0.05 -0.04 1.99 2.11 1d2pA1 GLU 568 HG2 0.01 0.08 -0.28 -0.04 2.34 2.11 1d2pA1 GLU 568 HG3 0.01 -0.04 -0.03 -0.04 2.34 2.24 1d2pA1 LYS 569 H 0.01 0.15 0.05 -0.55 8.42 8.08 1d2pA1 LYS 569 HA 0.00 0.18 0.50 -0.75 4.32 4.25 1d2pA1 LYS 569 HB2 0.02 0.01 0.03 -0.04 1.87 1.89 1d2pA1 LYS 569 HB3 0.02 0.00 0.09 -0.04 1.79 1.86 1d2pA1 LYS 569 HG2 0.02 -0.03 -0.22 -0.04 1.46 1.19 1d2pA1 LYS 569 HG3 0.01 0.00 -0.09 -0.04 1.46 1.34 1d2pA1 LYS 569 HD2 0.02 0.02 -0.09 -0.04 1.69 1.60 1d2pA1 LYS 569 HD3 0.03 0.00 -0.08 -0.04 1.68 1.59 1d2pA1 LYS 569 HE2 0.03 -0.02 -0.19 -0.04 2.99 2.78 1d2pA1 LYS 569 HE3 0.03 -0.02 -0.14 -0.04 2.99 2.82 1d2pA1 VAL 570 H -0.01 0.53 0.41 -0.55 8.24 8.63 1d2pA1 VAL 570 HA 0.02 0.21 0.99 -0.75 4.13 4.60 1d2pA1 VAL 570 HB 0.04 -0.02 0.11 -0.04 2.12 2.21 1d2pA1 VAL 570 HG13 0.04 0.02 -0.18 -0.04 0.97 0.81 1d2pA1 VAL 570 HG23 0.04 0.02 -0.12 -0.04 0.95 0.85 1d2pA1 LYS 571 H -0.02 0.16 0.21 -0.55 8.42 8.22 1d2pA1 LYS 571 HA 0.06 0.06 0.53 -0.75 4.32 4.22 1d2pA1 LYS 571 HB2 0.02 0.09 -0.47 -0.04 1.87 1.46 1d2pA1 LYS 571 HB3 -0.02 -0.07 -0.05 -0.04 1.79 1.61 1d2pA1 LYS 571 HG2 0.32 0.05 -0.03 -0.04 1.46 1.76 1d2pA1 LYS 571 HG3 0.12 -0.02 0.18 -0.04 1.46 1.70 1d2pA1 LYS 571 HD2 0.21 -0.05 -0.04 -0.04 1.69 1.77 1d2pA1 LYS 571 HD3 0.14 -0.01 0.03 -0.04 1.68 1.80 1d2pA1 LYS 571 HE2 0.06 0.06 0.11 -0.04 2.99 3.18 1d2pA1 LYS 571 HE3 0.04 -0.03 -0.06 -0.04 2.99 2.90 1d2pA1 THR 572 H 0.10 0.20 0.19 -0.55 8.28 8.22 1d2pA1 THR 572 HA 0.13 0.29 1.01 -0.75 4.39 5.06 1d2pA1 THR 572 HB 0.06 -0.01 0.00 -0.04 4.32 4.33 1d2pA1 THR 572 HG23 0.05 0.00 -0.16 -0.04 1.22 1.07 1d2pA1 LEU 573 H 0.08 0.37 0.20 -0.55 8.37 8.47 1d2pA1 LEU 573 HA 0.00 0.05 0.62 -0.75 4.35 4.27 1d2pA1 LEU 573 HB2 -0.08 0.09 -0.39 -0.04 1.64 1.23 1d2pA1 LEU 573 HB3 -0.15 -0.02 -0.06 -0.04 1.64 1.36 1d2pA1 LEU 573 HG -0.15 0.03 -0.15 -0.04 1.64 1.32 1d2pA1 LEU 573 HD13 -0.08 -0.03 0.12 -0.04 0.93 0.90 1d2pA1 LEU 573 HD23 -0.60 -0.01 -0.08 -0.04 0.89 0.16 1d2pA1 ASP 574 H -0.02 0.16 0.16 -0.55 8.40 8.15 1d2pA1 ASP 574 HA 0.01 0.28 0.99 -0.75 4.63 5.15 1d2pA1 ASP 574 HB2 -0.01 -0.02 0.14 -0.04 2.71 2.78 1d2pA1 ASP 574 HB3 0.00 0.02 -0.05 -0.04 2.70 2.63 1d2pA1 VAL 575 H 0.05 0.63 0.39 -0.55 8.24 8.77 1d2pA1 VAL 575 HA -0.01 0.19 0.98 -0.75 4.13 4.53 1d2pA1 VAL 575 HB 0.21 -0.06 0.00 -0.04 2.12 2.24 1d2pA1 VAL 575 HG13 0.19 0.07 -0.20 -0.04 0.97 0.99 1d2pA1 VAL 575 HG23 -0.04 0.03 -0.25 -0.04 0.95 0.65 1d2pA1 THR 576 H -0.22 0.19 0.23 -0.55 8.28 7.92 1d2pA1 THR 576 HA -0.85 0.36 0.92 -0.75 4.39 4.07 1d2pA1 THR 576 HB -0.35 0.11 0.26 -0.04 4.32 4.31 1d2pA1 THR 576 HG23 -0.10 0.04 -0.28 -0.04 1.22 0.84 1d2pA1 SER 577 H -0.88 0.36 0.22 -0.55 8.46 7.61 1d2pA1 SER 577 HA -1.28 0.04 0.52 -0.75 4.49 3.02 1d2pA1 SER 577 HB2 -0.12 0.04 0.15 -0.04 3.95 3.98 1d2pA1 SER 577 HB3 -0.28 0.08 0.15 -0.04 3.93 3.85 1d2pA1 GLU 578 H -0.37 0.01 -0.41 -0.55 8.60 7.28 1d2pA1 GLU 578 HA -0.14 0.12 0.43 -0.75 4.29 3.95 1d2pA1 GLU 578 HB2 -0.18 -0.08 0.07 -0.04 2.09 1.87 1d2pA1 GLU 578 HB3 -0.11 0.08 -0.06 -0.04 1.99 1.85 1d2pA1 GLU 578 HG2 -0.09 0.05 0.06 -0.04 2.34 2.31 1d2pA1 GLU 578 HG3 -0.12 -0.03 0.03 -0.04 2.34 2.18 1d2pA1 THR 579 H -0.24 0.15 -0.18 -0.55 8.28 7.46 1d2pA1 THR 579 HA -0.08 0.26 0.85 -0.75 4.39 4.67 1d2pA1 THR 579 HB -0.05 0.03 0.19 -0.04 4.32 4.45 1d2pA1 THR 579 HG23 -0.07 -0.01 -0.03 -0.04 1.22 1.07 1d2pA1 ASN 580 H -0.18 0.38 -0.53 -0.55 8.53 7.66 1d2pA1 ASN 580 HA -0.01 0.04 0.32 -0.75 4.76 4.36 1d2pA1 ASN 580 HB2 0.02 0.17 -0.19 -0.04 2.88 2.84 1d2pA1 ASN 580 HB3 0.10 -0.02 0.22 -0.04 2.79 3.05 1d2pA1 ASN 580 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 1d2pA1 ASN 580 HD22 0.02 0.00 -0.05 -0.04 7.74 7.67 1d2pA1 TRP 581 H -0.44 0.24 -0.06 -0.55 7.97 7.17 1d2pA1 TRP 581 HA 0.08 -0.01 0.22 -0.75 4.62 4.15 1d2pA1 TRP 581 HB2 0.08 0.20 -0.02 -0.04 3.23 3.45 1d2pA1 TRP 581 HB3 0.05 -0.07 0.17 -0.04 3.23 3.34 1d2pA1 TRP 581 HD1 0.15 0.04 -0.21 -0.04 7.22 7.16 1d2pA1 TRP 581 HE1 0.11 0.01 -0.05 -0.04 10.20 10.23 1d2pA1 TRP 581 HE3 0.15 -0.02 -0.25 -0.04 7.59 7.44 1d2pA1 TRP 581 HZ2 -0.03 0.03 -0.05 -0.04 7.44 7.34 1d2pA1 TRP 581 HZ3 0.26 -0.02 -0.19 -0.04 7.13 7.14 1d2pA1 TRP 581 HH2 0.09 0.16 -0.36 -0.04 7.19 7.03 1d2pA1 LYS 582 H 0.06 0.22 -0.30 -0.55 8.42 7.84 1d2pA1 LYS 582 HA 0.09 0.14 1.09 -0.75 4.32 4.89 1d2pA1 LYS 582 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.83 1d2pA1 LYS 582 HB3 -0.04 -0.01 0.15 -0.04 1.79 1.86 1d2pA1 LYS 582 HG2 0.07 0.01 -0.10 -0.04 1.46 1.39 1d2pA1 LYS 582 HG3 0.05 0.28 0.00 -0.04 1.46 1.75 1d2pA1 LYS 582 HD2 0.02 -0.04 0.00 -0.04 1.69 1.64 1d2pA1 LYS 582 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.58 1d2pA1 LYS 582 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1d2pA1 LYS 582 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.92 1d2pA1 TYR 583 H -0.25 0.65 0.34 -0.55 8.29 8.48 1d2pA1 TYR 583 HA -0.10 0.13 0.73 -0.75 4.56 4.56 1d2pA1 TYR 583 HB2 -0.22 -0.00 -0.06 -0.04 3.06 2.74 1d2pA1 TYR 583 HB3 -0.06 0.01 -0.34 -0.04 2.98 2.55 1d2pA1 TYR 583 HD2 -0.09 -0.00 -0.39 -0.04 7.15 6.63 1d2pA1 TYR 583 HE2 0.16 0.07 -0.28 -0.04 6.85 6.75 1d2pA1 GLU 584 H -0.13 0.23 0.12 -0.55 8.60 8.28 1d2pA1 GLU 584 HA -0.12 0.26 0.89 -0.75 4.29 4.56 1d2pA1 GLU 584 HB2 -0.09 -0.04 -0.14 -0.04 2.09 1.78 1d2pA1 GLU 584 HB3 -0.07 -0.02 -0.15 -0.04 1.99 1.70 1d2pA1 GLU 584 HG2 -0.09 0.02 -0.04 -0.04 2.34 2.19 1d2pA1 GLU 584 HG3 -0.11 0.03 -0.13 -0.04 2.34 2.10 1d2pA1 PHE 585 H 0.13 0.71 0.22 -0.55 8.34 8.84 1d2pA1 PHE 585 HA -0.00 0.15 0.85 -0.75 4.62 4.87 1d2pA1 PHE 585 HB2 -0.07 -0.04 0.20 -0.04 3.15 3.20 1d2pA1 PHE 585 HB3 -0.08 0.05 -0.04 -0.04 3.06 2.96 1d2pA1 PHE 585 HD2 0.07 0.08 -0.09 -0.04 7.28 7.29 1d2pA1 PHE 585 HE2 0.05 -0.00 -0.35 -0.04 7.38 7.04 1d2pA1 PHE 585 HZ -0.05 0.11 -0.36 -0.04 7.32 6.98 1d2pA1 LYS 586 H 0.05 0.21 0.09 -0.55 8.42 8.22 1d2pA1 LYS 586 HA 0.02 0.23 1.14 -0.75 4.32 4.96 1d2pA1 LYS 586 HB2 0.01 -0.03 0.06 -0.04 1.87 1.87 1d2pA1 LYS 586 HB3 0.00 -0.01 -0.09 -0.04 1.79 1.65 1d2pA1 LYS 586 HG2 0.00 -0.01 0.02 -0.04 1.46 1.43 1d2pA1 LYS 586 HG3 0.00 0.03 -0.09 -0.04 1.46 1.37 1d2pA1 LYS 586 HD2 -0.02 -0.02 -0.15 -0.04 1.69 1.46 1d2pA1 LYS 586 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.59 1d2pA1 LYS 586 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 1d2pA1 LYS 586 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1d2pA1 ASP 587 H 0.01 0.13 0.15 -0.55 8.40 8.14 1d2pA1 ASP 587 HA 0.02 -0.02 0.32 -0.75 4.63 4.21 1d2pA1 ASP 587 HB2 0.03 0.25 0.19 -0.04 2.71 3.14 1d2pA1 ASP 587 HB3 0.03 -0.01 0.23 -0.04 2.70 2.90 1d2pA1 LEU 588 H 0.01 0.48 0.14 -0.55 8.37 8.44 1d2pA1 LEU 588 HA 0.03 0.26 0.82 -0.75 4.35 4.70 1d2pA1 LEU 588 HB2 -0.09 -0.01 -0.10 -0.04 1.64 1.40 1d2pA1 LEU 588 HB3 -0.12 0.09 -0.14 -0.04 1.64 1.44 1d2pA1 LEU 588 HG -0.04 -0.03 -0.52 -0.04 1.64 1.01 1d2pA1 LEU 588 HD13 -0.43 -0.03 -0.19 -0.04 0.93 0.24 1d2pA1 LEU 588 HD23 -0.11 0.01 -0.14 -0.04 0.89 0.61 1d2pA1 PRO 589 HA 0.08 0.09 0.53 -0.51 4.44 4.63 1d2pA1 PRO 589 HB2 0.11 -0.01 0.02 -0.04 2.28 2.36 1d2pA1 PRO 589 HB3 0.09 0.08 0.12 -0.04 2.02 2.26 1d2pA1 PRO 589 HG2 0.08 0.02 0.08 -0.04 2.03 2.17 1d2pA1 PRO 589 HG3 0.07 0.06 0.07 -0.04 2.03 2.18 1d2pA1 PRO 589 HD2 0.16 0.07 0.17 -0.04 3.68 4.03 1d2pA1 PRO 589 HD3 0.07 0.26 0.27 -0.04 3.65 4.21 1d2pA1 LYS 590 H 0.07 0.57 0.37 -0.55 8.42 8.88 1d2pA1 LYS 590 HA -0.04 0.09 0.57 -0.75 4.32 4.18 1d2pA1 LYS 590 HB2 -0.06 0.01 -0.18 -0.04 1.87 1.59 1d2pA1 LYS 590 HB3 -0.17 0.09 0.02 -0.04 1.79 1.68 1d2pA1 LYS 590 HG2 -0.96 -0.08 -0.01 -0.04 1.46 0.37 1d2pA1 LYS 590 HG3 -0.23 -0.02 0.03 -0.04 1.46 1.20 1d2pA1 LYS 590 HD2 -0.07 0.02 -0.08 -0.04 1.69 1.52 1d2pA1 LYS 590 HD3 -0.22 -0.05 -0.04 -0.04 1.68 1.33 1d2pA1 LYS 590 HE2 -0.05 -0.03 -0.04 -0.04 2.99 2.82 1d2pA1 LYS 590 HE3 -0.00 0.11 -0.12 -0.04 2.99 2.94 1d2pA1 TYR 591 H 0.14 0.16 -0.02 -0.55 8.29 8.02 1d2pA1 TYR 591 HA -0.00 0.32 0.86 -0.75 4.56 4.99 1d2pA1 TYR 591 HB2 0.02 -0.04 -0.12 -0.04 3.06 2.88 1d2pA1 TYR 591 HB3 0.01 -0.10 -0.30 -0.04 2.98 2.56 1d2pA1 TYR 591 HD2 0.02 -0.01 -0.35 -0.04 7.15 6.77 1d2pA1 TYR 591 HE2 0.02 0.00 -0.08 -0.04 6.85 6.75 1d2pA1 ASP 592 H 0.11 0.71 0.13 -0.55 8.40 8.80 1d2pA1 ASP 592 HA 0.07 0.12 0.79 -0.75 4.63 4.85 1d2pA1 ASP 592 HB2 0.03 0.05 0.02 -0.04 2.71 2.77 1d2pA1 ASP 592 HB3 0.00 0.03 -0.09 -0.04 2.70 2.60 1d2pA1 GLU 593 H 0.05 0.20 0.10 -0.55 8.60 8.40 1d2pA1 GLU 593 HA 0.03 0.06 0.32 -0.75 4.29 3.95 1d2pA1 GLU 593 HB2 0.03 -0.04 -0.11 -0.04 2.09 1.93 1d2pA1 GLU 593 HB3 0.04 0.23 0.02 -0.04 1.99 2.24 1d2pA1 GLU 593 HG2 0.03 0.03 0.19 -0.04 2.34 2.55 1d2pA1 GLU 593 HG3 0.03 0.01 0.08 -0.04 2.34 2.41 1d2pA1 GLY 594 H 0.05 0.04 -0.32 -0.55 8.43 7.66 1d2pA1 GLY 594 HA2 -0.03 0.00 0.18 -0.51 4.01 3.65 1d2pA1 GLY 594 HA3 -0.00 0.08 0.29 -0.51 4.01 3.87 1d2pA1 LYS 595 H 0.10 0.35 -0.59 -0.55 8.42 7.72 1d2pA1 LYS 595 HA 0.13 0.17 0.95 -0.75 4.32 4.82 1d2pA1 LYS 595 HB2 0.05 0.10 0.02 -0.04 1.87 2.01 1d2pA1 LYS 595 HB3 0.05 0.04 -0.06 -0.04 1.79 1.77 1d2pA1 LYS 595 HG2 0.04 0.05 -0.11 -0.04 1.46 1.40 1d2pA1 LYS 595 HG3 0.03 -0.01 0.01 -0.04 1.46 1.45 1d2pA1 LYS 595 HD2 0.07 -0.06 0.15 -0.04 1.69 1.80 1d2pA1 LYS 595 HD3 0.04 -0.00 0.05 -0.04 1.68 1.72 1d2pA1 LYS 595 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 1d2pA1 LYS 595 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 1d2pA1 LYS 596 H 0.13 0.12 0.13 -0.55 8.42 8.25 1d2pA1 LYS 596 HA -0.19 0.24 0.54 -0.75 4.32 4.16 1d2pA1 LYS 596 HB2 0.06 -0.02 0.12 -0.04 1.87 1.99 1d2pA1 LYS 596 HB3 0.01 -0.05 0.11 -0.04 1.79 1.81 1d2pA1 LYS 596 HG2 -0.05 -0.06 -0.02 -0.04 1.46 1.29 1d2pA1 LYS 596 HG3 -0.10 0.09 -0.23 -0.04 1.46 1.18 1d2pA1 LYS 596 HD2 -0.44 0.31 0.17 -0.04 1.69 1.70 1d2pA1 LYS 596 HD3 -0.37 -0.07 0.02 -0.04 1.68 1.21 1d2pA1 LYS 596 HE2 -0.09 0.03 0.02 -0.04 2.99 2.91 1d2pA1 LYS 596 HE3 -0.20 -0.02 0.02 -0.04 2.99 2.75 1d2pA1 ILE 597 H -0.21 0.54 0.24 -0.55 8.25 8.27 1d2pA1 ILE 597 HA -0.18 0.03 0.53 -0.75 4.18 3.80 1d2pA1 ILE 597 HB -0.44 0.10 0.03 -0.04 1.89 1.54 1d2pA1 ILE 597 HG12 -0.12 -0.03 -0.15 -0.04 1.49 1.14 1d2pA1 ILE 597 HG13 -0.10 0.03 -0.27 -0.04 1.21 0.83 1d2pA1 ILE 597 HG23 -0.89 -0.03 -0.29 -0.04 0.93 -0.32 1d2pA1 ILE 597 HD13 -0.03 0.08 -0.31 -0.04 0.88 0.58 1d2pA1 GLU 598 H -0.15 0.13 0.16 -0.55 8.60 8.20 1d2pA1 GLU 598 HA -0.06 0.14 0.68 -0.75 4.29 4.29 1d2pA1 GLU 598 HB2 0.00 0.06 0.11 -0.04 2.09 2.22 1d2pA1 GLU 598 HB3 0.01 -0.11 0.23 -0.04 1.99 2.08 1d2pA1 GLU 598 HG2 0.09 -0.02 0.01 -0.04 2.34 2.39 1d2pA1 GLU 598 HG3 0.06 0.03 -0.12 -0.04 2.34 2.27 1d2pA1 TYR 599 H 0.05 0.22 0.17 -0.55 8.29 8.19 1d2pA1 TYR 599 HA -0.02 0.30 0.97 -0.75 4.56 5.06 1d2pA1 TYR 599 HB2 -0.02 -0.02 0.08 -0.04 3.06 3.06 1d2pA1 TYR 599 HB3 -0.05 0.00 -0.06 -0.04 2.98 2.84 1d2pA1 TYR 599 HD2 -0.06 0.10 -0.13 -0.04 7.15 7.02 1d2pA1 TYR 599 HE2 -0.05 0.04 -0.15 -0.04 6.85 6.65 1d2pA1 THR 600 H 0.12 0.50 0.37 -0.55 8.28 8.72 1d2pA1 THR 600 HA 0.07 0.18 0.74 -0.75 4.39 4.62 1d2pA1 THR 600 HB 0.04 0.05 0.06 -0.04 4.32 4.42 1d2pA1 THR 600 HG23 0.06 0.02 -0.26 -0.04 1.22 1.00 1d2pA1 VAL 601 H 0.04 0.27 0.16 -0.55 8.24 8.16 1d2pA1 VAL 601 HA -0.01 0.39 1.17 -0.75 4.13 4.92 1d2pA1 VAL 601 HB 0.01 0.04 0.01 -0.04 2.12 2.14 1d2pA1 VAL 601 HG13 0.13 -0.02 -0.24 -0.04 0.97 0.80 1d2pA1 VAL 601 HG23 0.09 0.01 -0.12 -0.04 0.95 0.89 1d2pA1 THR 602 H -0.01 0.40 0.28 -0.55 8.28 8.40 1d2pA1 THR 602 HA -0.01 0.18 0.72 -0.75 4.39 4.52 1d2pA1 THR 602 HB 0.01 0.20 0.10 -0.04 4.32 4.58 1d2pA1 THR 602 HG23 0.00 -0.00 -0.27 -0.04 1.22 0.91 1d2pA1 GLU 603 H -0.00 0.35 0.11 -0.55 8.60 8.52 1d2pA1 GLU 603 HA -0.02 0.23 0.99 -0.75 4.29 4.73 1d2pA1 GLU 603 HB2 -0.07 -0.00 -0.24 -0.04 2.09 1.74 1d2pA1 GLU 603 HB3 -0.03 -0.04 -0.07 -0.04 1.99 1.81 1d2pA1 GLU 603 HG2 -0.02 0.34 -0.17 -0.04 2.34 2.44 1d2pA1 GLU 603 HG3 -0.06 -0.07 -0.13 -0.04 2.34 2.04 1d2pA1 ASP 604 H 0.02 0.48 0.20 -0.55 8.40 8.56 1d2pA1 ASP 604 HA 0.07 -0.06 0.46 -0.75 4.63 4.35 1d2pA1 ASP 604 HB2 0.04 -0.02 0.13 -0.04 2.71 2.82 1d2pA1 ASP 604 HB3 0.07 0.03 0.03 -0.04 2.70 2.79 1d2pA1 HIS 605 H 0.18 -0.10 0.15 -0.55 8.41 8.09 1d2pA1 HIS 605 HA 0.05 0.06 0.36 -0.75 4.63 4.36 1d2pA1 HIS 605 HB2 0.06 -0.05 0.12 -0.04 3.26 3.35 1d2pA1 HIS 605 HB3 0.06 -0.05 0.15 -0.04 3.20 3.32 1d2pA1 HIS 605 HD2 0.07 -0.01 -0.10 -0.04 6.97 6.89 1d2pA1 HIS 605 HE1 0.09 -0.03 -0.08 -0.04 7.75 7.69 1d2pA1 VAL 606 H -0.11 0.21 0.16 -0.55 8.24 7.95 1d2pA1 VAL 606 HA -0.14 0.12 0.83 -0.75 4.13 4.19 1d2pA1 VAL 606 HB 0.06 -0.04 0.04 -0.04 2.12 2.14 1d2pA1 VAL 606 HG13 0.07 0.05 -0.09 -0.04 0.97 0.96 1d2pA1 VAL 606 HG23 -0.02 0.03 -0.08 -0.04 0.95 0.84 1d2pA1 LYS 607 H -0.11 0.14 0.10 -0.55 8.42 8.00 1d2pA1 LYS 607 HA -0.02 -0.01 0.39 -0.75 4.32 3.93 1d2pA1 LYS 607 HB2 0.04 0.01 0.15 -0.04 1.87 2.03 1d2pA1 LYS 607 HB3 0.10 0.06 -0.01 -0.04 1.79 1.90 1d2pA1 LYS 607 HG2 0.10 0.03 0.02 -0.04 1.46 1.57 1d2pA1 LYS 607 HG3 0.12 -0.04 0.03 -0.04 1.46 1.54 1d2pA1 LYS 607 HD2 0.35 -0.02 0.01 -0.04 1.69 1.99 1d2pA1 LYS 607 HD3 0.18 -0.04 -0.06 -0.04 1.68 1.73 1d2pA1 LYS 607 HE2 0.15 -0.00 0.00 -0.04 2.99 3.10 1d2pA1 LYS 607 HE3 0.30 0.02 -0.01 -0.04 2.99 3.25 1d2pA1 ASP 608 H 0.14 0.08 0.16 -0.55 8.40 8.22 1d2pA1 ASP 608 HA 0.02 0.09 0.35 -0.75 4.63 4.33 1d2pA1 ASP 608 HB2 0.18 0.22 -0.13 -0.04 2.71 2.94 1d2pA1 ASP 608 HB3 -0.16 -0.08 0.09 -0.04 2.70 2.51 1d2pA1 TYR 609 H 0.20 0.36 -0.17 -0.55 8.29 8.12 1d2pA1 TYR 609 HA 0.12 0.16 0.83 -0.75 4.56 4.92 1d2pA1 TYR 609 HB2 0.11 0.04 -0.20 -0.04 3.06 2.97 1d2pA1 TYR 609 HB3 0.10 -0.06 -0.21 -0.04 2.98 2.77 1d2pA1 TYR 609 HD2 0.21 0.11 -0.53 -0.04 7.15 6.90 1d2pA1 TYR 609 HE2 0.21 0.04 -0.16 -0.04 6.85 6.90 1d2pA1 THR 610 H 0.13 0.64 0.28 -0.55 8.28 8.78 1d2pA1 THR 610 HA 0.08 -0.01 0.86 -0.75 4.39 4.57 1d2pA1 THR 610 HB 0.03 0.03 0.10 -0.04 4.32 4.44 1d2pA1 THR 610 HG23 0.02 0.00 -0.14 -0.04 1.22 1.06 1d2pA1 THR 611 H 0.04 0.10 0.14 -0.55 8.28 8.01 1d2pA1 THR 611 HA -0.01 0.41 1.14 -0.75 4.39 5.18 1d2pA1 THR 611 HB 0.00 -0.03 -0.02 -0.04 4.32 4.23 1d2pA1 THR 611 HG23 -0.06 0.00 -0.22 -0.04 1.22 0.90 1d2pA1 ASP 612 H -0.05 0.62 0.33 -0.55 8.40 8.75 1d2pA1 ASP 612 HA -0.06 0.14 0.86 -0.75 4.63 4.82 1d2pA1 ASP 612 HB2 -0.03 0.01 -0.14 -0.04 2.71 2.51 1d2pA1 ASP 612 HB3 -0.04 -0.06 0.11 -0.04 2.70 2.68 1d2pA1 ILE 613 H -0.06 0.20 0.11 -0.55 8.25 7.95 1d2pA1 ILE 613 HA -0.03 0.26 0.99 -0.75 4.18 4.65 1d2pA1 ILE 613 HB -0.04 -0.02 0.10 -0.04 1.89 1.89 1d2pA1 ILE 613 HG12 -0.03 0.03 -0.20 -0.04 1.49 1.24 1d2pA1 ILE 613 HG13 -0.04 -0.17 -0.37 -0.04 1.21 0.58 1d2pA1 ILE 613 HG23 0.00 0.03 -0.21 -0.04 0.93 0.70 1d2pA1 ILE 613 HD13 -0.04 0.04 -0.01 -0.04 0.88 0.83 1d2pA1 ASN 614 H -0.01 0.66 0.06 -0.55 8.53 8.69 1d2pA1 ASN 614 HA -0.02 0.14 0.83 -0.75 4.76 4.95 1d2pA1 ASN 614 HB2 -0.02 0.00 -0.08 -0.04 2.88 2.74 1d2pA1 ASN 614 HB3 -0.02 0.03 0.20 -0.04 2.79 2.97 1d2pA1 ASN 614 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.96 1d2pA1 ASN 614 HD22 -0.01 -0.04 0.05 -0.04 7.74 7.70 1d2pA1 GLY 615 H -0.00 0.22 0.03 -0.55 8.43 8.13 1d2pA1 GLY 615 HA2 0.02 0.08 0.36 -0.51 4.01 3.96 1d2pA1 GLY 615 HA3 0.01 0.03 0.57 -0.51 4.01 4.11 1d2pA1 THR 616 H 0.03 0.16 0.27 -0.55 8.28 8.19 1d2pA1 THR 616 HA 0.13 0.19 0.77 -0.75 4.39 4.73 1d2pA1 THR 616 HB 0.08 -0.08 0.01 -0.04 4.32 4.28 1d2pA1 THR 616 HG23 0.06 0.00 -0.10 -0.04 1.22 1.14 1d2pA1 THR 617 H 0.03 0.52 -0.02 -0.55 8.28 8.26 1d2pA1 THR 617 HA 0.04 0.20 0.94 -0.75 4.39 4.82 1d2pA1 THR 617 HB -0.00 0.08 0.25 -0.04 4.32 4.61 1d2pA1 THR 617 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.00 1d2pA1 ILE 618 H 0.02 0.59 0.31 -0.55 8.25 8.62 1d2pA1 ILE 618 HA -0.05 0.28 0.92 -0.75 4.18 4.57 1d2pA1 ILE 618 HB -0.10 -0.03 0.12 -0.04 1.89 1.83 1d2pA1 ILE 618 HG12 -0.02 0.02 -0.31 -0.04 1.49 1.14 1d2pA1 ILE 618 HG13 0.05 0.09 -0.29 -0.04 1.21 1.03 1d2pA1 ILE 618 HG23 -0.14 -0.02 -0.29 -0.04 0.93 0.44 1d2pA1 ILE 618 HD13 -0.10 -0.02 -0.27 -0.04 0.88 0.44 1d2pA1 THR 619 H -0.08 0.71 0.37 -0.55 8.28 8.73 1d2pA1 THR 619 HA -0.19 0.30 1.00 -0.75 4.39 4.74 1d2pA1 THR 619 HB -0.05 -0.04 0.14 -0.04 4.32 4.33 1d2pA1 THR 619 HG23 -0.03 -0.01 -0.20 -0.04 1.22 0.94 1d2pA1 ASN 620 H -0.29 0.55 0.29 -0.55 8.53 8.54 1d2pA1 ASN 620 HA 0.00 0.34 0.97 -0.75 4.76 5.31 1d2pA1 ASN 620 HB2 -0.84 -0.01 0.09 -0.04 2.88 2.09 1d2pA1 ASN 620 HB3 -0.06 -0.01 -0.10 -0.04 2.79 2.58 1d2pA1 ASN 620 HD21 -0.09 -0.03 -0.23 -0.04 7.03 6.64 1d2pA1 ASN 620 HD22 0.01 0.10 -0.33 -0.04 7.74 7.48 1d2pA1 LYS 621 H 0.13 0.68 0.27 -0.55 8.42 8.95 1d2pA1 LYS 621 HA 0.24 0.16 1.10 -0.75 4.32 5.06 1d2pA1 LYS 621 HB2 0.07 0.08 0.13 -0.04 1.87 2.11 1d2pA1 LYS 621 HB3 0.06 -0.05 0.01 -0.04 1.79 1.77 1d2pA1 LYS 621 HG2 0.03 -0.01 -0.02 -0.04 1.46 1.42 1d2pA1 LYS 621 HG3 0.04 -0.14 0.10 -0.04 1.46 1.43 1d2pA1 LYS 621 HD2 -0.01 -0.04 -0.13 -0.04 1.69 1.47 1d2pA1 LYS 621 HD3 -0.00 0.21 -0.32 -0.04 1.68 1.53 1d2pA1 LYS 621 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.97 1d2pA1 LYS 621 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 1d2pA1 TYR 622 H 0.19 0.32 0.28 -0.55 8.29 8.53 1d2pA1 TYR 622 HA -0.91 0.19 0.60 -0.75 4.56 3.69 1d2pA1 TYR 622 HB2 -0.35 -0.08 0.15 -0.04 3.06 2.74 1d2pA1 TYR 622 HB3 -0.14 -0.05 0.28 -0.04 2.98 3.02 1d2pA1 TYR 622 HD2 -0.57 0.06 0.01 -0.04 7.15 6.60 1d2pA1 TYR 622 HE2 -0.10 0.01 -0.02 -0.04 6.85 6.70 1d2pA1 THR 623 H -0.45 0.61 0.20 -0.55 8.28 8.09 1d2pA1 THR 623 HA -0.30 0.13 0.78 -0.75 4.39 4.25 1d2pA1 THR 623 HB -0.11 -0.03 0.01 -0.04 4.32 4.14 1d2pA1 THR 623 HG23 -0.06 0.00 -0.21 -0.04 1.22 0.90 1d2pA1 PRO 624 HA -0.27 -0.05 0.49 -0.51 4.44 4.09 1d2pA1 PRO 624 HB2 -0.16 0.03 0.11 -0.04 2.28 2.21 1d2pA1 PRO 624 HB3 -0.13 0.02 0.09 -0.04 2.02 1.96 1d2pA1 PRO 624 HG2 -0.25 0.04 0.06 -0.04 2.03 1.84 1d2pA1 PRO 624 HG3 -0.86 0.04 0.07 -0.04 2.03 1.23 1d2pA1 PRO 624 HD2 -0.34 0.11 0.13 -0.04 3.68 3.54 1d2pA1 PRO 624 HD3 -1.00 0.16 -0.12 -0.04 3.65 2.65 1d2pA1 GLY 625 H -0.05 0.07 0.25 -0.55 8.43 8.15 1d2pA1 GLY 625 HA2 0.01 -0.08 0.44 -0.51 4.01 3.86 1d2pA1 GLY 625 HA3 -0.02 0.11 0.51 -0.51 4.01 4.10 1d2pA1 GLU 626 H -0.05 0.65 -0.18 -0.55 8.60 8.47 1d2pA1 GLU 626 HA 0.03 0.28 1.05 -0.75 4.29 4.90 1d2pA1 GLU 626 HB2 -0.03 -0.02 -0.07 -0.04 2.09 1.93 1d2pA1 GLU 626 HB3 -0.00 -0.06 -0.01 -0.04 1.99 1.87 1d2pA1 GLU 626 HG2 -0.03 -0.02 -0.50 -0.04 2.34 1.74 1d2pA1 GLU 626 HG3 -0.04 -0.02 -0.15 -0.04 2.34 2.09 1d2pA1 THR 627 H 0.03 0.46 0.25 -0.55 8.28 8.48 1d2pA1 THR 627 HA 0.08 0.27 0.80 -0.75 4.39 4.79 1d2pA1 THR 627 HB 0.12 0.04 0.30 -0.04 4.32 4.74 1d2pA1 THR 627 HG23 0.37 0.07 0.18 -0.04 1.22 1.80 1d2pA1 SER 628 H 0.10 0.23 0.32 -0.55 8.46 8.56 1d2pA1 SER 628 HA 0.03 0.31 0.96 -0.75 4.49 5.03 1d2pA1 SER 628 HB2 0.02 0.09 0.16 -0.04 3.95 4.19 1d2pA1 SER 628 HB3 0.03 -0.03 0.11 -0.04 3.93 4.00 1d2pA1 ALA 629 H 0.10 0.49 0.32 -0.55 8.40 8.75 1d2pA1 ALA 629 HA 0.07 0.25 0.70 -0.75 4.34 4.60 1d2pA1 ALA 629 HB3 0.10 -0.01 -0.01 -0.04 1.41 1.45 1d2pA1 THR 630 H 0.08 0.51 0.30 -0.55 8.28 8.62 1d2pA1 THR 630 HA -0.05 0.28 1.26 -0.75 4.39 5.12 1d2pA1 THR 630 HB 0.02 0.27 0.06 -0.04 4.32 4.63 1d2pA1 THR 630 HG23 -0.03 -0.01 -0.19 -0.04 1.22 0.94 1d2pA1 VAL 631 H -0.10 0.61 0.34 -0.55 8.24 8.54 1d2pA1 VAL 631 HA 0.06 0.34 0.97 -0.75 4.13 4.74 1d2pA1 VAL 631 HB 0.28 -0.05 -0.21 -0.04 2.12 2.10 1d2pA1 VAL 631 HG13 -0.13 0.03 -0.08 -0.04 0.97 0.75 1d2pA1 VAL 631 HG23 0.11 -0.02 -0.24 -0.04 0.95 0.76 1d2pA1 THR 632 H 0.02 0.51 0.31 -0.55 8.28 8.57 1d2pA1 THR 632 HA 0.05 0.39 1.04 -0.75 4.39 5.11 1d2pA1 THR 632 HB 0.01 -0.03 -0.04 -0.04 4.32 4.22 1d2pA1 THR 632 HG23 0.05 0.02 -0.06 -0.04 1.22 1.20 1d2pA1 LYS 633 H 0.08 0.43 0.23 -0.55 8.42 8.61 1d2pA1 LYS 633 HA -0.19 0.15 1.03 -0.75 4.32 4.55 1d2pA1 LYS 633 HB2 -0.02 -0.05 -0.07 -0.04 1.87 1.69 1d2pA1 LYS 633 HB3 0.07 -0.01 0.10 -0.04 1.79 1.92 1d2pA1 LYS 633 HG2 -0.63 -0.06 -0.16 -0.04 1.46 0.57 1d2pA1 LYS 633 HG3 -1.44 -0.03 -0.39 -0.04 1.46 -0.43 1d2pA1 LYS 633 HD2 -0.50 0.29 0.14 -0.04 1.69 1.58 1d2pA1 LYS 633 HD3 -0.44 -0.10 -0.12 -0.04 1.68 0.97 1d2pA1 LYS 633 HE2 -2.04 -0.00 -0.31 -0.04 2.99 0.60 1d2pA1 LYS 633 HE3 -0.78 -0.04 -0.21 -0.04 2.99 1.92 1d2pA1 ASN 634 H -0.30 0.98 0.41 -0.55 8.53 9.07 1d2pA1 ASN 634 HA -0.17 0.23 0.92 -0.75 4.76 4.98 1d2pA1 ASN 634 HB2 -0.08 0.24 -0.06 -0.04 2.88 2.94 1d2pA1 ASN 634 HB3 -0.11 -0.11 0.10 -0.04 2.79 2.63 1d2pA1 ASN 634 HD21 -0.00 -0.02 -0.16 -0.04 7.03 6.81 1d2pA1 ASN 634 HD22 -0.01 -0.07 -0.10 -0.04 7.74 7.52 1d2pA1 TRP 635 H -0.06 0.33 0.13 -0.55 7.97 7.83 1d2pA1 TRP 635 HA -0.11 0.18 0.88 -0.75 4.62 4.80 1d2pA1 TRP 635 HB2 -0.27 0.04 0.17 -0.04 3.23 3.12 1d2pA1 TRP 635 HB3 -0.15 -0.09 -0.02 -0.04 3.23 2.93 1d2pA1 TRP 635 HD1 -1.17 0.05 -0.10 -0.04 7.22 5.96 1d2pA1 TRP 635 HE1 -3.32 -0.02 -0.18 -0.04 10.20 6.64 1d2pA1 TRP 635 HE3 -0.11 0.08 -0.04 -0.04 7.59 7.47 1d2pA1 TRP 635 HZ2 -0.22 -0.02 -0.20 -0.04 7.44 6.97 1d2pA1 TRP 635 HZ3 -1.25 0.01 -0.12 -0.04 7.13 5.74 1d2pA1 TRP 635 HH2 -0.37 -0.02 -0.10 -0.04 7.19 6.65 1d2pA1 ASP 636 H 0.23 0.71 0.17 -0.55 8.40 8.96 1d2pA1 ASP 636 HA 0.11 0.08 0.81 -0.75 4.63 4.87 1d2pA1 ASP 636 HB2 0.06 0.02 -0.08 -0.04 2.71 2.66 1d2pA1 ASP 636 HB3 0.11 -0.00 0.14 -0.04 2.70 2.91 1d2pA1 ASP 637 H 0.15 0.14 -0.05 -0.55 8.40 8.09 1d2pA1 ASP 637 HA 0.15 0.40 0.73 -0.75 4.63 5.16 1d2pA1 ASP 637 HB2 0.15 -0.03 0.11 -0.04 2.71 2.89 1d2pA1 ASP 637 HB3 0.30 0.15 -0.18 -0.04 2.70 2.93 1d2pA1 ASN 638 H 0.07 0.15 0.11 -0.55 8.53 8.32 1d2pA1 ASN 638 HA 0.04 0.08 0.38 -0.75 4.76 4.52 1d2pA1 ASN 638 HB2 0.06 0.04 -0.31 -0.04 2.88 2.64 1d2pA1 ASN 638 HB3 0.05 0.00 0.31 -0.04 2.79 3.11 1d2pA1 ASN 638 HD21 0.03 0.03 0.01 -0.04 7.03 7.06 1d2pA1 ASN 638 HD22 0.03 0.02 -0.03 -0.04 7.74 7.72 1d2pA1 ASN 639 H 0.04 0.11 0.02 -0.55 8.53 8.14 1d2pA1 ASN 639 HA -0.00 0.05 0.28 -0.75 4.76 4.34 1d2pA1 ASN 639 HB2 0.02 0.14 -0.13 -0.04 2.88 2.87 1d2pA1 ASN 639 HB3 0.01 0.03 0.19 -0.04 2.79 2.98 1d2pA1 ASN 639 HD21 0.02 0.06 0.00 -0.04 7.03 7.07 1d2pA1 ASN 639 HD22 0.02 -0.08 0.12 -0.04 7.74 7.75 1d2pA1 ASN 640 H -0.01 0.02 -0.55 -0.55 8.53 7.44 1d2pA1 ASN 640 HA -0.08 -0.04 0.22 -0.75 4.76 4.10 1d2pA1 ASN 640 HB2 -0.18 -0.02 -0.22 -0.04 2.88 2.42 1d2pA1 ASN 640 HB3 -0.09 0.31 -0.08 -0.04 2.79 2.89 1d2pA1 ASN 640 HD21 -0.12 0.08 -0.02 -0.04 7.03 6.93 1d2pA1 ASN 640 HD22 -0.09 0.10 -0.01 -0.04 7.74 7.70 1d2pA1 GLN 641 H 0.03 0.47 -0.16 -0.55 8.47 8.27 1d2pA1 GLN 641 HA 0.03 -0.01 0.35 -0.75 4.36 3.98 1d2pA1 GLN 641 HB2 0.06 0.22 0.22 -0.04 2.15 2.60 1d2pA1 GLN 641 HB3 0.09 -0.07 0.13 -0.04 2.02 2.13 1d2pA1 GLN 641 HG2 0.13 -0.08 -0.29 -0.04 2.40 2.12 1d2pA1 GLN 641 HG3 0.08 -0.04 0.06 -0.04 2.39 2.44 1d2pA1 GLN 641 HE21 0.08 0.04 0.03 -0.04 6.97 7.08 1d2pA1 GLN 641 HE22 0.14 -0.14 0.01 -0.04 7.69 7.67 1d2pA1 ASP 642 H 0.02 0.10 -0.26 -0.55 8.40 7.71 1d2pA1 ASP 642 HA -0.22 0.14 0.54 -0.75 4.63 4.34 1d2pA1 ASP 642 HB2 -0.04 -0.03 -0.03 -0.04 2.71 2.56 1d2pA1 ASP 642 HB3 -0.24 0.08 0.08 -0.04 2.70 2.59 1d2pA1 GLY 643 H -0.10 0.70 -0.45 -0.55 8.43 8.03 1d2pA1 GLY 643 HA2 -0.12 0.05 0.29 -0.51 4.01 3.71 1d2pA1 GLY 643 HA3 -0.13 0.08 0.32 -0.51 4.01 3.77 1d2pA1 LYS 644 H -0.23 -0.08 -0.37 -0.55 8.42 7.19 1d2pA1 LYS 644 HA -0.15 0.25 0.73 -0.75 4.32 4.39 1d2pA1 LYS 644 HB2 -0.52 -0.13 -0.11 -0.04 1.87 1.07 1d2pA1 LYS 644 HB3 -0.26 0.04 -0.06 -0.04 1.79 1.47 1d2pA1 LYS 644 HG2 -0.25 -0.05 -0.06 -0.04 1.46 1.06 1d2pA1 LYS 644 HG3 -0.13 -0.00 -0.00 -0.04 1.46 1.28 1d2pA1 LYS 644 HD2 -0.19 0.14 -0.40 -0.04 1.69 1.20 1d2pA1 LYS 644 HD3 -0.25 0.07 -0.15 -0.04 1.68 1.31 1d2pA1 LYS 644 HE2 -0.09 -0.09 -0.03 -0.04 2.99 2.74 1d2pA1 LYS 644 HE3 -0.08 -0.05 -0.03 -0.04 2.99 2.79 1d2pA1 ARG 645 H -0.22 -0.05 -0.18 -0.55 8.46 7.46 1d2pA1 ARG 645 HA -0.51 0.09 0.39 -0.75 4.34 3.56 1d2pA1 ARG 645 HB2 -0.45 -0.15 0.02 -0.04 1.90 1.28 1d2pA1 ARG 645 HB3 -0.39 0.02 -0.02 -0.04 1.80 1.37 1d2pA1 ARG 645 HG2 -0.96 0.13 -0.16 -0.04 1.67 0.65 1d2pA1 ARG 645 HG3 -2.02 0.03 -0.03 -0.04 1.67 -0.39 1d2pA1 ARG 645 HD2 -2.66 -0.02 -0.09 -0.04 3.22 0.41 1d2pA1 ARG 645 HD3 -0.73 -0.12 -0.08 -0.04 3.22 2.25 1d2pA1 PRO 646 HA -0.06 0.11 0.51 -0.51 4.44 4.50 1d2pA1 PRO 646 HB2 0.07 -0.01 0.09 -0.04 2.28 2.39 1d2pA1 PRO 646 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 1d2pA1 PRO 646 HG2 0.16 -0.02 -0.11 -0.04 2.03 2.02 1d2pA1 PRO 646 HG3 0.12 -0.00 -0.01 -0.04 2.03 2.09 1d2pA1 PRO 646 HD2 -0.91 0.01 0.14 -0.04 3.68 2.88 1d2pA1 PRO 646 HD3 -0.27 0.23 0.17 -0.04 3.65 3.74 1d2pA1 THR 647 H 0.02 0.13 0.16 -0.55 8.28 8.05 1d2pA1 THR 647 HA 0.08 0.13 0.51 -0.75 4.39 4.35 1d2pA1 THR 647 HB -0.00 -0.04 0.04 -0.04 4.32 4.28 1d2pA1 THR 647 HG23 -0.01 0.02 0.04 -0.04 1.22 1.23 1d2pA1 GLU 648 H 0.15 0.17 -0.12 -0.55 8.60 8.26 1d2pA1 GLU 648 HA 0.21 0.19 0.55 -0.75 4.29 4.49 1d2pA1 GLU 648 HB2 -0.01 0.05 0.01 -0.04 2.09 2.10 1d2pA1 GLU 648 HB3 -0.05 0.08 -0.17 -0.04 1.99 1.81 1d2pA1 GLU 648 HG2 0.03 -0.10 -0.16 -0.04 2.34 2.07 1d2pA1 GLU 648 HG3 0.05 -0.01 -0.30 -0.04 2.34 2.03 1d2pA1 ILE 649 H 0.24 0.61 0.31 -0.55 8.25 8.86 1d2pA1 ILE 649 HA 0.14 0.12 0.76 -0.75 4.18 4.45 1d2pA1 ILE 649 HB 0.10 -0.01 0.03 -0.04 1.89 1.98 1d2pA1 ILE 649 HG12 0.19 0.04 -0.15 -0.04 1.49 1.53 1d2pA1 ILE 649 HG13 0.43 0.03 0.04 -0.04 1.21 1.67 1d2pA1 ILE 649 HG23 0.28 0.00 -0.23 -0.04 0.93 0.94 1d2pA1 ILE 649 HD13 0.08 -0.01 -0.31 -0.04 0.88 0.59 1d2pA1 LYS 650 H 0.08 0.10 0.23 -0.55 8.42 8.27 1d2pA1 LYS 650 HA 0.06 0.40 1.20 -0.75 4.32 5.22 1d2pA1 LYS 650 HB2 0.05 -0.09 0.11 -0.04 1.87 1.90 1d2pA1 LYS 650 HB3 0.05 0.06 0.02 -0.04 1.79 1.88 1d2pA1 LYS 650 HG2 0.02 0.04 -0.06 -0.04 1.46 1.43 1d2pA1 LYS 650 HG3 0.03 -0.03 -0.12 -0.04 1.46 1.31 1d2pA1 LYS 650 HD2 0.03 -0.01 -0.06 -0.04 1.69 1.61 1d2pA1 LYS 650 HD3 0.03 0.01 -0.07 -0.04 1.68 1.61 1d2pA1 LYS 650 HE2 0.01 -0.00 -0.08 -0.04 2.99 2.87 1d2pA1 LYS 650 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.90 1d2pA1 VAL 651 H 0.11 0.57 0.40 -0.55 8.24 8.78 1d2pA1 VAL 651 HA 0.10 0.07 1.08 -0.75 4.13 4.62 1d2pA1 VAL 651 HB 0.18 -0.01 -0.07 -0.04 2.12 2.18 1d2pA1 VAL 651 HG13 0.08 -0.02 -0.32 -0.04 0.97 0.67 1d2pA1 VAL 651 HG23 0.30 0.02 -0.21 -0.04 0.95 1.02 1d2pA1 GLU 652 H 0.15 0.66 0.35 -0.55 8.60 9.21 1d2pA1 GLU 652 HA 0.02 0.23 1.08 -0.75 4.29 4.88 1d2pA1 GLU 652 HB2 0.03 -0.02 -0.13 -0.04 2.09 1.92 1d2pA1 GLU 652 HB3 0.14 -0.01 0.01 -0.04 1.99 2.09 1d2pA1 GLU 652 HG2 -0.35 0.04 -0.26 -0.04 2.34 1.73 1d2pA1 GLU 652 HG3 -0.20 0.26 0.05 -0.04 2.34 2.41 1d2pA1 LEU 653 H -0.51 0.67 0.29 -0.55 8.37 8.28 1d2pA1 LEU 653 HA -0.20 0.14 0.73 -0.75 4.35 4.27 1d2pA1 LEU 653 HB2 -1.82 -0.01 0.03 -0.04 1.64 -0.21 1d2pA1 LEU 653 HB3 -0.84 -0.06 0.17 -0.04 1.64 0.87 1d2pA1 LEU 653 HG -0.13 0.10 -0.21 -0.04 1.64 1.36 1d2pA1 LEU 653 HD13 -0.18 0.02 -0.06 -0.04 0.93 0.67 1d2pA1 LEU 653 HD23 -0.57 -0.02 -0.09 -0.04 0.89 0.18 1d2pA1 TYR 654 H 0.16 0.78 0.40 -0.55 8.29 9.07 1d2pA1 TYR 654 HA -0.07 0.17 0.91 -0.75 4.56 4.81 1d2pA1 TYR 654 HB2 -0.04 -0.01 -0.10 -0.04 3.06 2.87 1d2pA1 TYR 654 HB3 -0.05 -0.10 -0.27 -0.04 2.98 2.52 1d2pA1 TYR 654 HD2 -0.05 0.11 -0.51 -0.04 7.15 6.66 1d2pA1 TYR 654 HE2 -0.03 0.02 -0.12 -0.04 6.85 6.68 1d2pA1 GLN 655 H -0.02 0.77 0.15 -0.55 8.47 8.82 1d2pA1 GLN 655 HA -0.21 0.21 0.98 -0.75 4.36 4.58 1d2pA1 GLN 655 HB2 0.03 -0.01 -0.10 -0.04 2.15 2.02 1d2pA1 GLN 655 HB3 -0.07 0.08 0.11 -0.04 2.02 2.09 1d2pA1 GLN 655 HG2 -0.20 0.01 -0.25 -0.04 2.40 1.91 1d2pA1 GLN 655 HG3 -0.57 0.00 -0.07 -0.04 2.39 1.71 1d2pA1 GLN 655 HE21 -0.04 -0.00 -0.04 -0.04 6.97 6.85 1d2pA1 GLN 655 HE22 -0.08 0.00 -0.08 -0.04 7.69 7.49 1d2pA1 ASP 656 H -0.18 0.76 0.25 -0.55 8.40 8.67 1d2pA1 ASP 656 HA -0.08 0.02 0.39 -0.75 4.63 4.21 1d2pA1 ASP 656 HB2 -0.08 0.12 -0.24 -0.04 2.71 2.46 1d2pA1 ASP 656 HB3 -0.06 0.02 0.24 -0.04 2.70 2.86 1d2pA1 GLY 657 H 0.03 -0.04 -0.83 -0.55 8.43 7.04 1d2pA1 GLY 657 HA2 0.06 -0.05 0.17 -0.51 4.01 3.68 1d2pA1 GLY 657 HA3 0.02 0.22 0.74 -0.51 4.01 4.49 1d2pA1 LYS 658 H 0.02 0.66 -0.08 -0.55 8.42 8.46 1d2pA1 LYS 658 HA 0.06 0.14 0.91 -0.75 4.32 4.67 1d2pA1 LYS 658 HB2 -0.01 0.02 0.02 -0.04 1.87 1.86 1d2pA1 LYS 658 HB3 -0.05 0.05 0.03 -0.04 1.79 1.78 1d2pA1 LYS 658 HG2 -0.04 -0.05 0.09 -0.04 1.46 1.42 1d2pA1 LYS 658 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1d2pA1 LYS 658 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.60 1d2pA1 LYS 658 HD3 -0.05 0.06 -0.02 -0.04 1.68 1.63 1d2pA1 LYS 658 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.91 1d2pA1 LYS 658 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.90 1d2pA1 ALA 659 H -0.15 0.13 0.12 -0.55 8.40 7.96 1d2pA1 ALA 659 HA -1.25 0.05 0.39 -0.75 4.34 2.77 1d2pA1 ALA 659 HB3 -0.36 -0.00 0.05 -0.04 1.41 1.06 1d2pA1 THR 660 H -0.42 0.43 0.36 -0.55 8.28 8.10 1d2pA1 THR 660 HA -0.14 0.22 0.78 -0.75 4.39 4.49 1d2pA1 THR 660 HB -0.14 0.00 0.08 -0.04 4.32 4.23 1d2pA1 THR 660 HG23 -0.09 0.01 -0.14 -0.04 1.22 0.96 1d2pA1 GLY 661 H -0.24 0.08 0.03 -0.55 8.43 7.75 1d2pA1 GLY 661 HA2 -0.10 -0.00 0.27 -0.51 4.01 3.66 1d2pA1 GLY 661 HA3 -0.09 0.23 0.76 -0.51 4.01 4.40 1d2pA1 LYS 662 H -0.24 0.03 -0.23 -0.55 8.42 7.43 1d2pA1 LYS 662 HA -0.05 0.14 0.77 -0.75 4.32 4.43 1d2pA1 LYS 662 HB2 -0.61 -0.07 0.13 -0.04 1.87 1.28 1d2pA1 LYS 662 HB3 -0.55 0.05 0.04 -0.04 1.79 1.29 1d2pA1 LYS 662 HG2 -0.07 0.06 -0.09 -0.04 1.46 1.31 1d2pA1 LYS 662 HG3 -0.17 0.02 -0.12 -0.04 1.46 1.15 1d2pA1 LYS 662 HD2 -0.20 -0.03 -0.04 -0.04 1.69 1.39 1d2pA1 LYS 662 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 1d2pA1 LYS 662 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1d2pA1 LYS 662 HE3 -0.05 0.00 -0.01 -0.04 2.99 2.89 1d2pA1 THR 663 H 0.13 0.21 0.21 -0.55 8.28 8.29 1d2pA1 THR 663 HA 0.17 0.22 1.01 -0.75 4.39 5.04 1d2pA1 THR 663 HB 0.06 0.02 0.05 -0.04 4.32 4.41 1d2pA1 THR 663 HG23 0.06 -0.01 -0.03 -0.04 1.22 1.20 1d2pA1 ALA 664 H 0.16 0.39 0.31 -0.55 8.40 8.71 1d2pA1 ALA 664 HA -0.25 0.08 0.50 -0.75 4.34 3.92 1d2pA1 ALA 664 HB3 -0.34 0.04 -0.14 -0.04 1.41 0.93 1d2pA1 ILE 665 H -0.18 0.24 0.11 -0.55 8.25 7.88 1d2pA1 ILE 665 HA -0.01 0.21 0.98 -0.75 4.18 4.60 1d2pA1 ILE 665 HB -0.07 -0.00 0.14 -0.04 1.89 1.91 1d2pA1 ILE 665 HG12 -0.02 0.03 -0.06 -0.04 1.49 1.40 1d2pA1 ILE 665 HG13 -0.00 0.02 -0.09 -0.04 1.21 1.09 1d2pA1 ILE 665 HG23 -0.05 -0.00 -0.19 -0.04 0.93 0.64 1d2pA1 ILE 665 HD13 -0.03 -0.06 -0.24 -0.04 0.88 0.52 1d2pA1 LEU 666 H 0.03 0.70 0.29 -0.55 8.37 8.84 1d2pA1 LEU 666 HA -0.11 0.15 0.79 -0.75 4.35 4.42 1d2pA1 LEU 666 HB2 0.31 -0.04 0.02 -0.04 1.64 1.90 1d2pA1 LEU 666 HB3 0.27 -0.02 -0.08 -0.04 1.64 1.77 1d2pA1 LEU 666 HG 0.06 -0.02 -0.28 -0.04 1.64 1.36 1d2pA1 LEU 666 HD13 0.11 0.03 -0.27 -0.04 0.93 0.75 1d2pA1 LEU 666 HD23 -0.02 0.02 -0.56 -0.04 0.89 0.29 1d2pA1 ASN 667 H -0.56 0.19 0.22 -0.55 8.53 7.83 1d2pA1 ASN 667 HA -2.06 0.22 0.49 -0.75 4.76 2.65 1d2pA1 ASN 667 HB2 -0.42 0.04 0.29 -0.04 2.88 2.74 1d2pA1 ASN 667 HB3 -0.33 0.13 0.06 -0.04 2.79 2.61 1d2pA1 ASN 667 HD21 -0.15 0.04 -0.09 -0.04 7.03 6.79 1d2pA1 ASN 667 HD22 -0.15 0.05 -0.20 -0.04 7.74 7.39 1d2pA1 GLU 668 H -0.58 0.33 0.19 -0.55 8.60 8.00 1d2pA1 GLU 668 HA -0.37 0.07 0.38 -0.75 4.29 3.62 1d2pA1 GLU 668 HB2 -0.11 0.02 0.19 -0.04 2.09 2.15 1d2pA1 GLU 668 HB3 -0.05 0.06 -0.01 -0.04 1.99 1.95 1d2pA1 GLU 668 HG2 0.33 0.01 0.05 -0.04 2.34 2.70 1d2pA1 GLU 668 HG3 0.11 0.05 0.04 -0.04 2.34 2.50 1d2pA1 SER 669 H -0.26 0.07 -0.17 -0.55 8.46 7.56 1d2pA1 SER 669 HA -0.10 0.11 0.39 -0.75 4.49 4.13 1d2pA1 SER 669 HB2 -0.15 -0.03 0.04 -0.04 3.95 3.77 1d2pA1 SER 669 HB3 -0.09 0.05 0.04 -0.04 3.93 3.89 1d2pA1 ASN 670 H -0.27 0.09 -0.17 -0.55 8.53 7.63 1d2pA1 ASN 670 HA -0.09 0.27 0.97 -0.75 4.76 5.16 1d2pA1 ASN 670 HB2 -0.07 0.12 0.30 -0.04 2.88 3.19 1d2pA1 ASN 670 HB3 -0.09 -0.00 0.10 -0.04 2.79 2.76 1d2pA1 ASN 670 HD21 -0.14 0.34 0.30 -0.04 7.03 7.49 1d2pA1 ASN 670 HD22 -0.08 -0.02 0.12 -0.04 7.74 7.72 1d2pA1 ASN 671 H -0.17 0.45 -0.37 -0.55 8.53 7.90 1d2pA1 ASN 671 HA 0.09 0.05 0.30 -0.75 4.76 4.44 1d2pA1 ASN 671 HB2 0.03 0.15 -0.10 -0.04 2.88 2.92 1d2pA1 ASN 671 HB3 0.10 -0.04 0.15 -0.04 2.79 2.96 1d2pA1 ASN 671 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.97 1d2pA1 ASN 671 HD22 0.01 -0.00 -0.10 -0.04 7.74 7.61 1d2pA1 TRP 672 H -0.42 0.27 -0.25 -0.55 7.97 7.02 1d2pA1 TRP 672 HA 0.02 -0.15 0.23 -0.75 4.62 3.97 1d2pA1 TRP 672 HB2 0.03 0.21 -0.01 -0.04 3.23 3.41 1d2pA1 TRP 672 HB3 -0.00 -0.10 0.14 -0.04 3.23 3.22 1d2pA1 TRP 672 HD1 0.09 0.05 -0.38 -0.04 7.22 6.94 1d2pA1 TRP 672 HE1 0.10 0.02 -0.14 -0.04 10.20 10.14 1d2pA1 TRP 672 HE3 0.13 -0.04 -0.25 -0.04 7.59 7.38 1d2pA1 TRP 672 HZ2 0.01 0.03 -0.09 -0.04 7.44 7.35 1d2pA1 TRP 672 HZ3 0.35 -0.05 -0.22 -0.04 7.13 7.17 1d2pA1 TRP 672 HH2 0.11 0.18 -0.29 -0.04 7.19 7.15 1d2pA1 THR 673 H 0.01 0.39 -0.23 -0.55 8.28 7.90 1d2pA1 THR 673 HA 0.03 0.37 1.18 -0.75 4.39 5.21 1d2pA1 THR 673 HB -0.03 -0.00 -0.04 -0.04 4.32 4.21 1d2pA1 THR 673 HG23 -0.04 -0.03 -0.03 -0.04 1.22 1.07 1d2pA1 HIS 674 H -0.11 0.46 0.29 -0.55 8.41 8.52 1d2pA1 HIS 674 HA -0.25 0.08 0.55 -0.75 4.63 4.25 1d2pA1 HIS 674 HB2 -0.28 0.10 -0.25 -0.04 3.26 2.79 1d2pA1 HIS 674 HB3 -0.64 -0.06 -0.09 -0.04 3.20 2.36 1d2pA1 HIS 674 HD2 -0.20 0.05 0.12 -0.04 6.97 6.89 1d2pA1 HIS 674 HE1 -0.44 -0.01 -0.05 -0.04 7.75 7.20 1d2pA1 THR 675 H -0.88 0.22 0.18 -0.55 8.28 7.25 1d2pA1 THR 675 HA -0.30 0.34 1.24 -0.75 4.39 4.92 1d2pA1 THR 675 HB -0.25 -0.03 0.18 -0.04 4.32 4.17 1d2pA1 THR 675 HG23 -0.07 0.03 -0.14 -0.04 1.22 1.00 1d2pA1 TRP 676 H 0.07 0.55 0.34 -0.55 7.97 8.38 1d2pA1 TRP 676 HA -0.01 0.11 0.76 -0.75 4.62 4.73 1d2pA1 TRP 676 HB2 -0.06 -0.04 0.12 -0.04 3.23 3.22 1d2pA1 TRP 676 HB3 -0.04 0.08 0.00 -0.04 3.23 3.23 1d2pA1 TRP 676 HD1 0.09 0.02 0.02 -0.04 7.22 7.31 1d2pA1 TRP 676 HE1 -0.01 0.43 -0.11 -0.04 10.20 10.47 1d2pA1 TRP 676 HE3 0.00 0.04 -0.10 -0.04 7.59 7.50 1d2pA1 TRP 676 HZ2 -0.03 -0.04 -0.56 -0.04 7.44 6.77 1d2pA1 TRP 676 HZ3 0.04 -0.02 -0.25 -0.04 7.13 6.86 1d2pA1 TRP 676 HH2 0.04 -0.07 -0.32 -0.04 7.19 6.80 1d2pA1 THR 677 H 0.16 0.17 0.21 -0.55 8.28 8.27 1d2pA1 THR 677 HA 0.04 0.18 1.01 -0.75 4.39 4.87 1d2pA1 THR 677 HB 0.03 0.00 0.09 -0.04 4.32 4.40 1d2pA1 THR 677 HG23 0.01 -0.04 -0.11 -0.04 1.22 1.04 1d2pA1 GLY 678 H 0.01 0.13 0.14 -0.55 8.43 8.16 1d2pA1 GLY 678 HA2 0.00 0.00 0.33 -0.51 4.01 3.83 1d2pA1 GLY 678 HA3 0.01 0.02 0.36 -0.51 4.01 3.89 1d2pA1 LEU 679 H -0.02 0.45 0.12 -0.55 8.37 8.38 1d2pA1 LEU 679 HA -0.02 0.19 0.84 -0.75 4.35 4.60 1d2pA1 LEU 679 HB2 -0.21 -0.07 -0.20 -0.04 1.64 1.12 1d2pA1 LEU 679 HB3 -0.41 0.03 -0.09 -0.04 1.64 1.12 1d2pA1 LEU 679 HG -0.07 0.02 -0.50 -0.04 1.64 1.05 1d2pA1 LEU 679 HD13 -0.41 -0.02 -0.28 -0.04 0.93 0.18 1d2pA1 LEU 679 HD23 -0.16 0.02 -0.19 -0.04 0.89 0.52 1d2pA1 ASP 680 H 0.13 0.15 0.11 -0.55 8.40 8.24 1d2pA1 ASP 680 HA 0.06 0.21 0.70 -0.75 4.63 4.84 1d2pA1 ASP 680 HB2 0.08 -0.03 0.10 -0.04 2.71 2.83 1d2pA1 ASP 680 HB3 0.05 0.07 -0.13 -0.04 2.70 2.64 1d2pA1 GLU 681 H 0.07 0.51 0.32 -0.55 8.60 8.95 1d2pA1 GLU 681 HA 0.13 0.12 0.55 -0.75 4.29 4.33 1d2pA1 GLU 681 HB2 0.07 -0.01 0.11 -0.04 2.09 2.22 1d2pA1 GLU 681 HB3 0.10 -0.05 0.03 -0.04 1.99 2.03 1d2pA1 GLU 681 HG2 0.13 0.02 -0.11 -0.04 2.34 2.34 1d2pA1 GLU 681 HG3 0.09 0.15 -0.24 -0.04 2.34 2.30 1d2pA1 LYS 682 H 0.03 0.18 0.10 -0.55 8.42 8.18 1d2pA1 LYS 682 HA 0.00 0.29 0.89 -0.75 4.32 4.76 1d2pA1 LYS 682 HB2 0.02 0.01 0.10 -0.04 1.87 1.95 1d2pA1 LYS 682 HB3 0.01 -0.13 -0.11 -0.04 1.79 1.52 1d2pA1 LYS 682 HG2 0.02 0.02 -0.24 -0.04 1.46 1.22 1d2pA1 LYS 682 HG3 0.04 -0.05 -0.25 -0.04 1.46 1.15 1d2pA1 LYS 682 HD2 0.02 0.02 -0.01 -0.04 1.69 1.67 1d2pA1 LYS 682 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.55 1d2pA1 LYS 682 HE2 0.03 0.02 -0.06 -0.04 2.99 2.94 1d2pA1 LYS 682 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 1d2pA1 ALA 683 H -0.02 0.63 -0.02 -0.55 8.40 8.45 1d2pA1 ALA 683 HA -0.01 0.13 0.76 -0.75 4.34 4.46 1d2pA1 ALA 683 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 1d2pA1 LYS 684 H -0.00 0.14 -0.40 -0.55 8.42 7.60 1d2pA1 LYS 684 HA -0.00 -0.06 0.32 -0.75 4.32 3.83 1d2pA1 LYS 684 HB2 -0.01 -0.03 0.04 -0.04 1.87 1.84 1d2pA1 LYS 684 HB3 -0.01 -0.04 -0.27 -0.04 1.79 1.43 1d2pA1 LYS 684 HG2 -0.01 0.51 0.46 -0.04 1.46 2.37 1d2pA1 LYS 684 HG3 -0.01 -0.05 0.07 -0.04 1.46 1.44 1d2pA1 LYS 684 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.65 1d2pA1 LYS 684 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.57 1d2pA1 LYS 684 HE2 -0.02 0.08 -0.01 -0.04 2.99 3.01 1d2pA1 LYS 684 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1d2pA1 GLY 685 H 0.00 0.06 0.04 -0.55 8.43 7.98 1d2pA1 GLY 685 HA2 0.00 -0.03 0.29 -0.51 4.01 3.77 1d2pA1 GLY 685 HA3 -0.00 0.06 0.31 -0.51 4.01 3.87 1d2pA1 GLN 686 H -0.00 -0.04 -0.33 -0.55 8.47 7.55 1d2pA1 GLN 686 HA -0.00 -0.05 0.33 -0.75 4.36 3.88 1d2pA1 GLN 686 HB2 -0.01 -0.05 0.18 -0.04 2.15 2.23 1d2pA1 GLN 686 HB3 -0.01 0.37 -0.12 -0.04 2.02 2.22 1d2pA1 GLN 686 HG2 -0.03 -0.12 -0.37 -0.04 2.40 1.84 1d2pA1 GLN 686 HG3 -0.02 -0.01 -0.10 -0.04 2.39 2.22 1d2pA1 GLN 686 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.90 1d2pA1 GLN 686 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.57 1d2pA1 GLN 687 H 0.00 0.10 0.11 -0.55 8.47 8.14 1d2pA1 GLN 687 HA 0.00 0.18 0.59 -0.75 4.36 4.37 1d2pA1 GLN 687 HB2 0.02 -0.06 0.12 -0.04 2.15 2.19 1d2pA1 GLN 687 HB3 0.00 -0.02 0.11 -0.04 2.02 2.07 1d2pA1 GLN 687 HG2 0.02 0.13 0.13 -0.04 2.40 2.64 1d2pA1 GLN 687 HG3 0.04 -0.07 0.02 -0.04 2.39 2.34 1d2pA1 GLN 687 HE21 -0.01 -0.10 -0.14 -0.04 6.97 6.68 1d2pA1 GLN 687 HE22 0.00 -0.03 0.02 -0.04 7.69 7.64 1d2pA1 VAL 688 H -0.04 0.58 0.35 -0.55 8.24 8.57 1d2pA1 VAL 688 HA -0.12 0.15 0.90 -0.75 4.13 4.30 1d2pA1 VAL 688 HB -0.18 0.00 -0.00 -0.04 2.12 1.90 1d2pA1 VAL 688 HG13 -0.06 0.04 -0.21 -0.04 0.97 0.70 1d2pA1 VAL 688 HG23 -0.66 -0.02 -0.25 -0.04 0.95 -0.02 1d2pA1 LYS 689 H -0.17 0.15 0.18 -0.55 8.42 8.03 1d2pA1 LYS 689 HA -0.09 0.18 0.98 -0.75 4.32 4.64 1d2pA1 LYS 689 HB2 -0.05 0.03 0.02 -0.04 1.87 1.83 1d2pA1 LYS 689 HB3 -0.07 -0.06 0.13 -0.04 1.79 1.74 1d2pA1 LYS 689 HG2 -0.02 -0.05 -0.25 -0.04 1.46 1.10 1d2pA1 LYS 689 HG3 -0.01 0.06 0.03 -0.04 1.46 1.51 1d2pA1 LYS 689 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1d2pA1 LYS 689 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.55 1d2pA1 LYS 689 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 1d2pA1 LYS 689 HE3 0.01 0.12 0.00 -0.04 2.99 3.08 1d2pA1 TYR 690 H 0.08 0.17 0.22 -0.55 8.29 8.20 1d2pA1 TYR 690 HA -0.02 0.29 1.02 -0.75 4.56 5.09 1d2pA1 TYR 690 HB2 -0.02 -0.07 0.13 -0.04 3.06 3.06 1d2pA1 TYR 690 HB3 -0.03 0.04 0.05 -0.04 2.98 3.00 1d2pA1 TYR 690 HD2 -0.07 0.07 -0.04 -0.04 7.15 7.07 1d2pA1 TYR 690 HE2 -0.06 0.06 -0.12 -0.04 6.85 6.68 1d2pA1 THR 691 H 0.13 0.47 0.31 -0.55 8.28 8.64 1d2pA1 THR 691 HA 0.06 0.16 0.69 -0.75 4.39 4.55 1d2pA1 THR 691 HB -0.02 0.02 0.09 -0.04 4.32 4.36 1d2pA1 THR 691 HG23 -0.00 0.01 -0.23 -0.04 1.22 0.95 1d2pA1 VAL 692 H 0.02 0.17 0.12 -0.55 8.24 8.00 1d2pA1 VAL 692 HA 0.10 0.26 0.99 -0.75 4.13 4.73 1d2pA1 VAL 692 HB 0.06 -0.02 -0.17 -0.04 2.12 1.94 1d2pA1 VAL 692 HG13 0.20 -0.01 -0.18 -0.04 0.97 0.95 1d2pA1 VAL 692 HG23 0.15 0.01 -0.21 -0.04 0.95 0.86 1d2pA1 GLU 693 H 0.11 0.35 0.19 -0.55 8.60 8.71 1d2pA1 GLU 693 HA -0.06 0.09 0.67 -0.75 4.29 4.24 1d2pA1 GLU 693 HB2 -0.41 0.01 -0.34 -0.04 2.09 1.30 1d2pA1 GLU 693 HB3 0.06 -0.03 -0.04 -0.04 1.99 1.94 1d2pA1 GLU 693 HG2 -0.09 0.05 -0.15 -0.04 2.34 2.12 1d2pA1 GLU 693 HG3 -0.13 -0.01 0.07 -0.04 2.34 2.22 1d2pA1 GLU 694 H -0.02 0.19 0.08 -0.55 8.60 8.30 1d2pA1 GLU 694 HA 0.05 0.05 0.80 -0.75 4.29 4.44 1d2pA1 GLU 694 HB2 -0.02 -0.05 0.01 -0.04 2.09 1.98 1d2pA1 GLU 694 HB3 -0.01 0.02 0.12 -0.04 1.99 2.08 1d2pA1 GLU 694 HG2 0.01 0.33 -0.17 -0.04 2.34 2.47 1d2pA1 GLU 694 HG3 0.01 -0.04 0.02 -0.04 2.34 2.30 1d2pA1 LEU 695 H 0.06 0.37 0.33 -0.55 8.37 8.59 1d2pA1 LEU 695 HA 0.05 0.11 0.50 -0.75 4.35 4.26 1d2pA1 LEU 695 HB2 0.05 -0.04 -0.00 -0.04 1.64 1.61 1d2pA1 LEU 695 HB3 0.05 -0.00 -0.05 -0.04 1.64 1.60 1d2pA1 LEU 695 HG 0.09 -0.03 -0.16 -0.04 1.64 1.50 1d2pA1 LEU 695 HD13 0.04 -0.01 -0.16 -0.04 0.93 0.76 1d2pA1 LEU 695 HD23 0.09 0.01 -0.13 -0.04 0.89 0.81 1d2pA1 THR 696 H 0.05 0.16 0.14 -0.55 8.28 8.08 1d2pA1 THR 696 HA 0.04 0.07 0.45 -0.75 4.39 4.20 1d2pA1 THR 696 HB 0.07 -0.00 0.11 -0.04 4.32 4.45 1d2pA1 THR 696 HG23 0.07 0.04 -0.12 -0.04 1.22 1.17 1d2pA1 LYS 697 H 0.04 0.14 0.10 -0.55 8.42 8.15 1d2pA1 LYS 697 HA 0.05 0.20 0.77 -0.75 4.32 4.58 1d2pA1 LYS 697 HB2 0.04 0.03 0.10 -0.04 1.87 1.99 1d2pA1 LYS 697 HB3 0.04 -0.04 0.19 -0.04 1.79 1.95 1d2pA1 LYS 697 HG2 0.05 -0.03 -0.05 -0.04 1.46 1.38 1d2pA1 LYS 697 HG3 0.05 0.06 -0.03 -0.04 1.46 1.50 1d2pA1 LYS 697 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 1d2pA1 LYS 697 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.65 1d2pA1 LYS 697 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.93 1d2pA1 LYS 697 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 1d2pA1 VAL 698 H 0.06 0.23 -0.07 -0.55 8.24 7.90 1d2pA1 VAL 698 HA 0.06 0.05 0.50 -0.75 4.13 3.99 1d2pA1 VAL 698 HB 0.05 -0.02 -0.02 -0.04 2.12 2.09 1d2pA1 VAL 698 HG13 -0.13 0.03 -0.04 -0.04 0.97 0.78 1d2pA1 VAL 698 HG23 0.03 0.00 -0.08 -0.04 0.95 0.86 1d2pA1 LYS 699 H 0.09 0.15 0.22 -0.55 8.42 8.32 1d2pA1 LYS 699 HA 0.12 0.06 0.49 -0.75 4.32 4.23 1d2pA1 LYS 699 HB2 0.06 0.02 0.19 -0.04 1.87 2.11 1d2pA1 LYS 699 HB3 0.07 0.03 0.01 -0.04 1.79 1.87 1d2pA1 LYS 699 HG2 0.05 0.00 0.04 -0.04 1.46 1.51 1d2pA1 LYS 699 HG3 0.07 -0.03 0.05 -0.04 1.46 1.51 1d2pA1 LYS 699 HD2 0.06 0.06 0.01 -0.04 1.69 1.77 1d2pA1 LYS 699 HD3 0.05 -0.01 0.02 -0.04 1.68 1.69 1d2pA1 LYS 699 HE2 0.06 -0.02 0.02 -0.04 2.99 3.02 1d2pA1 LYS 699 HE3 0.09 0.00 0.04 -0.04 2.99 3.08 1d2pA1 GLY 700 H 0.13 0.15 0.17 -0.55 8.43 8.34 1d2pA1 GLY 700 HA2 0.14 -0.01 0.36 -0.51 4.01 3.99 1d2pA1 GLY 700 HA3 0.16 0.10 0.52 -0.51 4.01 4.29 1d2pA1 TYR 701 H 0.37 0.24 -0.64 -0.55 8.29 7.71 1d2pA1 TYR 701 HA 0.21 0.34 0.98 -0.75 4.56 5.32 1d2pA1 TYR 701 HB2 0.14 0.03 -0.13 -0.04 3.06 3.06 1d2pA1 TYR 701 HB3 0.15 -0.02 -0.06 -0.04 2.98 3.01 1d2pA1 TYR 701 HD2 0.16 0.10 -0.52 -0.04 7.15 6.85 1d2pA1 TYR 701 HE2 0.02 0.03 -0.28 -0.04 6.85 6.58 1d2pA1 THR 702 H 0.23 0.56 0.40 -0.55 8.28 8.93 1d2pA1 THR 702 HA 0.10 0.13 0.85 -0.75 4.39 4.72 1d2pA1 THR 702 HB 0.08 0.06 0.09 -0.04 4.32 4.50 1d2pA1 THR 702 HG23 0.06 -0.03 -0.14 -0.04 1.22 1.07 1d2pA1 THR 703 H 0.06 0.19 0.20 -0.55 8.28 8.18 1d2pA1 THR 703 HA 0.04 0.43 1.36 -0.75 4.39 5.47 1d2pA1 THR 703 HB 0.02 -0.01 0.10 -0.04 4.32 4.38 1d2pA1 THR 703 HG23 -0.04 -0.02 -0.17 -0.04 1.22 0.96 1d2pA1 HIS 704 H 0.06 0.71 0.41 -0.55 8.41 9.05 1d2pA1 HIS 704 HA -0.01 0.14 0.95 -0.75 4.63 4.96 1d2pA1 HIS 704 HB2 -0.00 0.03 -0.07 -0.04 3.26 3.18 1d2pA1 HIS 704 HB3 -0.01 -0.02 0.10 -0.04 3.20 3.23 1d2pA1 HIS 704 HD2 -0.01 0.01 0.06 -0.04 6.97 6.99 1d2pA1 HIS 704 HE1 -0.00 -0.05 -0.14 -0.04 7.75 7.51 1d2pA1 VAL 705 H -0.50 0.21 0.21 -0.55 8.24 7.61 1d2pA1 VAL 705 HA -0.17 0.28 1.29 -0.75 4.13 4.78 1d2pA1 VAL 705 HB -0.17 -0.00 0.10 -0.04 2.12 2.00 1d2pA1 VAL 705 HG13 -0.06 0.00 -0.25 -0.04 0.97 0.62 1d2pA1 VAL 705 HG23 -0.10 0.01 -0.13 -0.04 0.95 0.70 1d2pA1 ASP 706 H -0.07 0.87 0.40 -0.55 8.40 9.04 1d2pA1 ASP 706 HA -0.04 0.11 0.90 -0.75 4.63 4.84 1d2pA1 ASP 706 HB2 0.08 0.05 0.10 -0.04 2.71 2.89 1d2pA1 ASP 706 HB3 0.02 -0.01 0.37 -0.04 2.70 3.03 1d2pA1 ASN 707 H -0.03 0.25 0.11 -0.55 8.53 8.31 1d2pA1 ASN 707 HA 0.02 0.19 0.89 -0.75 4.76 5.10 1d2pA1 ASN 707 HB2 -0.02 0.04 0.07 -0.04 2.88 2.93 1d2pA1 ASN 707 HB3 0.01 0.10 0.21 -0.04 2.79 3.07 1d2pA1 ASN 707 HD21 -0.07 0.09 0.00 -0.04 7.03 7.02 1d2pA1 ASN 707 HD22 -0.06 0.06 -0.01 -0.04 7.74 7.69 1d2pA1 ASN 708 H 0.02 0.08 -0.16 -0.55 8.53 7.93 1d2pA1 ASN 708 HA 0.03 0.12 0.41 -0.75 4.76 4.56 1d2pA1 ASN 708 HB2 0.04 0.01 0.05 -0.04 2.88 2.94 1d2pA1 ASN 708 HB3 0.04 0.02 -0.00 -0.04 2.79 2.81 1d2pA1 ASN 708 HD21 0.04 0.03 0.03 -0.04 7.03 7.09 1d2pA1 ASN 708 HD22 0.04 0.02 0.02 -0.04 7.74 7.78 1d2pA1 ASP 709 H 0.04 0.22 -0.28 -0.55 8.40 7.84 1d2pA1 ASP 709 HA 0.06 0.21 0.89 -0.75 4.63 5.04 1d2pA1 ASP 709 HB2 0.06 0.09 -0.14 -0.04 2.71 2.68 1d2pA1 ASP 709 HB3 0.06 0.03 0.07 -0.04 2.70 2.82 1d2pA1 MET 710 H 0.04 0.25 0.12 -0.55 8.47 8.34 1d2pA1 MET 710 HA 0.07 0.11 0.32 -0.75 4.52 4.27 1d2pA1 MET 710 HB2 0.03 0.02 0.16 -0.04 2.15 2.32 1d2pA1 MET 710 HB3 0.06 0.06 0.17 -0.04 2.03 2.28 1d2pA1 MET 710 HG2 -0.13 -0.08 0.13 -0.04 2.63 2.50 1d2pA1 MET 710 HG3 -0.04 0.05 -0.07 -0.04 2.56 2.47 1d2pA1 MET 710 HE3 0.03 -0.00 0.10 -0.04 2.10 2.18 1d2pA1 GLY 711 H 0.10 -0.08 -0.42 -0.55 8.43 7.48 1d2pA1 GLY 711 HA2 0.08 0.05 0.59 -0.51 4.01 4.22 1d2pA1 GLY 711 HA3 0.10 0.07 0.37 -0.51 4.01 4.04 1d2pA1 ASN 712 H 0.06 0.63 -0.25 -0.55 8.53 8.42 1d2pA1 ASN 712 HA 0.03 0.18 0.62 -0.75 4.76 4.84 1d2pA1 ASN 712 HB2 0.03 -0.00 -0.41 -0.04 2.88 2.46 1d2pA1 ASN 712 HB3 0.04 -0.09 -0.02 -0.04 2.79 2.68 1d2pA1 ASN 712 HD21 0.02 -0.03 -0.12 -0.04 7.03 6.86 1d2pA1 ASN 712 HD22 0.03 -0.05 -0.03 -0.04 7.74 7.64 1d2pA1 LEU 713 H 0.07 0.61 0.17 -0.55 8.37 8.67 1d2pA1 LEU 713 HA 0.04 0.16 0.70 -0.75 4.35 4.49 1d2pA1 LEU 713 HB2 0.12 0.05 0.11 -0.04 1.64 1.88 1d2pA1 LEU 713 HB3 0.08 -0.08 0.02 -0.04 1.64 1.61 1d2pA1 LEU 713 HG 0.09 0.01 0.02 -0.04 1.64 1.72 1d2pA1 LEU 713 HD13 0.16 -0.03 -0.18 -0.04 0.93 0.84 1d2pA1 LEU 713 HD23 0.06 -0.02 -0.10 -0.04 0.89 0.79 1d2pA1 ILE 714 H 0.01 0.41 0.37 -0.55 8.25 8.49 1d2pA1 ILE 714 HA -0.00 0.26 1.03 -0.75 4.18 4.71 1d2pA1 ILE 714 HB 0.02 -0.09 0.13 -0.04 1.89 1.90 1d2pA1 ILE 714 HG12 0.00 0.05 -0.13 -0.04 1.49 1.38 1d2pA1 ILE 714 HG13 0.02 0.06 -0.68 -0.04 1.21 0.56 1d2pA1 ILE 714 HG23 -0.01 -0.00 -0.23 -0.04 0.93 0.65 1d2pA1 ILE 714 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.73 1d2pA1 THR 715 H -0.05 0.72 0.37 -0.55 8.28 8.77 1d2pA1 THR 715 HA -0.07 0.12 0.94 -0.75 4.39 4.62 1d2pA1 THR 715 HB -0.14 -0.01 0.14 -0.04 4.32 4.27 1d2pA1 THR 715 HG23 -0.11 -0.00 -0.18 -0.04 1.22 0.88 1d2pA1 THR 716 H -0.04 0.87 0.44 -0.55 8.28 8.99 1d2pA1 THR 716 HA -0.16 0.31 1.27 -0.75 4.39 5.05 1d2pA1 THR 716 HB 0.09 -0.01 0.19 -0.04 4.32 4.56 1d2pA1 THR 716 HG23 0.02 -0.01 -0.21 -0.04 1.22 0.97 1d2pA1 ASN 717 H -0.24 0.70 0.36 -0.55 8.53 8.81 1d2pA1 ASN 717 HA 0.04 0.41 1.20 -0.75 4.76 5.66 1d2pA1 ASN 717 HB2 -0.71 -0.03 0.12 -0.04 2.88 2.22 1d2pA1 ASN 717 HB3 0.09 0.01 -0.03 -0.04 2.79 2.82 1d2pA1 ASN 717 HD21 -0.08 -0.03 -0.13 -0.04 7.03 6.74 1d2pA1 ASN 717 HD22 0.02 0.04 -0.15 -0.04 7.74 7.61 1d2pA1 LYS 718 H 0.17 0.57 0.31 -0.55 8.42 8.92 1d2pA1 LYS 718 HA 0.21 0.34 1.05 -0.75 4.32 5.17 1d2pA1 LYS 718 HB2 0.07 -0.04 0.01 -0.04 1.87 1.87 1d2pA1 LYS 718 HB3 0.08 -0.04 0.09 -0.04 1.79 1.88 1d2pA1 LYS 718 HG2 0.03 0.01 -0.30 -0.04 1.46 1.15 1d2pA1 LYS 718 HG3 0.04 0.05 0.04 -0.04 1.46 1.55 1d2pA1 LYS 718 HD2 0.02 -0.03 -0.07 -0.04 1.69 1.57 1d2pA1 LYS 718 HD3 -0.01 -0.00 -0.10 -0.04 1.68 1.53 1d2pA1 LYS 718 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 1d2pA1 LYS 718 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1d2pA1 TYR 719 H 0.10 0.58 0.36 -0.55 8.29 8.78 1d2pA1 TYR 719 HA -0.20 0.18 0.73 -0.75 4.56 4.52 1d2pA1 TYR 719 HB2 -1.40 0.08 -0.24 -0.04 3.06 1.45 1d2pA1 TYR 719 HB3 -0.53 -0.10 -0.04 -0.04 2.98 2.27 1d2pA1 TYR 719 HD2 -0.26 0.14 -0.16 -0.04 7.15 6.83 1d2pA1 TYR 719 HE2 -0.10 -0.08 -0.08 -0.04 6.85 6.55 1d2pA1 THR 720 H -0.53 0.22 0.10 -0.55 8.28 7.53 1d2pA1 THR 720 HA -0.21 0.18 0.91 -0.75 4.39 4.52 1d2pA1 THR 720 HB -0.19 0.07 -0.00 -0.04 4.32 4.16 1d2pA1 THR 720 HG23 -0.08 -0.01 -0.03 -0.04 1.22 1.05 1d2pA1 PRO 721 HA -0.01 -0.06 0.39 -0.51 4.44 4.25 1d2pA1 PRO 721 HB2 0.03 0.08 0.02 -0.04 2.28 2.37 1d2pA1 PRO 721 HB3 0.11 -0.04 0.06 -0.04 2.02 2.11 1d2pA1 PRO 721 HG2 0.04 0.02 0.02 -0.04 2.03 2.06 1d2pA1 PRO 721 HG3 0.12 0.03 -0.00 -0.04 2.03 2.14 1d2pA1 PRO 721 HD2 -0.07 0.09 0.17 -0.04 3.68 3.84 1d2pA1 PRO 721 HD3 -0.09 0.37 0.37 -0.04 3.65 4.26 1d2pA1 GLU 722 H 0.13 0.03 0.16 -0.55 8.60 8.36 1d2pA1 GLU 722 HA 0.00 0.11 0.44 -0.75 4.29 4.10 1d2pA1 GLU 722 HB2 0.27 -0.08 0.06 -0.04 2.09 2.31 1d2pA1 GLU 722 HB3 0.10 0.07 0.07 -0.04 1.99 2.19 1d2pA1 GLU 722 HG2 0.07 0.05 0.08 -0.04 2.34 2.50 1d2pA1 GLU 722 HG3 0.17 -0.03 0.10 -0.04 2.34 2.53 1d2pA1 THR 723 H 0.02 0.23 0.25 -0.55 8.28 8.23 1d2pA1 THR 723 HA 0.03 0.18 0.93 -0.75 4.39 4.78 1d2pA1 THR 723 HB 0.01 -0.01 -0.01 -0.04 4.32 4.27 1d2pA1 THR 723 HG23 0.01 0.03 -0.30 -0.04 1.22 0.92 1d2pA1 THR 724 H 0.02 0.72 0.22 -0.55 8.28 8.69 1d2pA1 THR 724 HA -0.00 0.18 0.84 -0.75 4.39 4.65 1d2pA1 THR 724 HB -0.00 0.02 -0.01 -0.04 4.32 4.29 1d2pA1 THR 724 HG23 0.00 0.01 0.09 -0.04 1.22 1.28 1d2pA1 SER 725 H -0.02 0.34 0.22 -0.55 8.46 8.46 1d2pA1 SER 725 HA -0.04 0.17 0.70 -0.75 4.49 4.56 1d2pA1 SER 725 HB2 -0.00 0.17 0.08 -0.04 3.95 4.15 1d2pA1 SER 725 HB3 -0.01 -0.11 -0.07 -0.04 3.93 3.69 1d2pA1 SER 726 H 0.04 0.43 0.27 -0.55 8.46 8.65 1d2pA1 SER 726 HA 0.01 0.17 0.93 -0.75 4.49 4.85 1d2pA1 SER 726 HB2 0.07 -0.05 0.06 -0.04 3.95 3.99 1d2pA1 SER 726 HB3 0.11 0.03 -0.08 -0.04 3.93 3.96 1d2pA1 ILE 727 H -0.03 0.26 0.18 -0.55 8.25 8.11 1d2pA1 ILE 727 HA -0.23 0.18 1.00 -0.75 4.18 4.37 1d2pA1 ILE 727 HB -0.17 0.16 0.16 -0.04 1.89 2.00 1d2pA1 ILE 727 HG12 -0.07 -0.06 0.05 -0.04 1.49 1.38 1d2pA1 ILE 727 HG13 -0.12 0.03 -0.26 -0.04 1.21 0.81 1d2pA1 ILE 727 HG23 -0.05 -0.01 -0.30 -0.04 0.93 0.53 1d2pA1 ILE 727 HD13 -0.06 -0.00 -0.06 -0.04 0.88 0.72 1d2pA1 GLY 728 H -0.97 0.56 0.29 -0.55 8.43 7.76 1d2pA1 GLY 728 HA2 -0.23 0.07 0.55 -0.51 4.01 3.88 1d2pA1 GLY 728 HA3 -0.40 0.20 0.38 -0.51 4.01 3.68 1d2pA1 GLU 729 H -0.03 0.34 0.29 -0.55 8.60 8.65 1d2pA1 GLU 729 HA 0.08 0.18 0.92 -0.75 4.29 4.72 1d2pA1 GLU 729 HB2 0.05 0.14 0.08 -0.04 2.09 2.32 1d2pA1 GLU 729 HB3 -0.01 0.04 -0.02 -0.04 1.99 1.96 1d2pA1 GLU 729 HG2 -0.04 -0.07 -0.10 -0.04 2.34 2.10 1d2pA1 GLU 729 HG3 -0.01 -0.07 -0.07 -0.04 2.34 2.15 1d2pA1 LYS 730 H 0.13 0.67 0.33 -0.55 8.42 9.00 1d2pA1 LYS 730 HA -0.15 0.29 1.07 -0.75 4.32 4.78 1d2pA1 LYS 730 HB2 -0.27 -0.02 -0.01 -0.04 1.87 1.53 1d2pA1 LYS 730 HB3 0.04 -0.03 0.04 -0.04 1.79 1.79 1d2pA1 LYS 730 HG2 -0.47 -0.04 -0.07 -0.04 1.46 0.84 1d2pA1 LYS 730 HG3 -1.12 0.02 -0.63 -0.04 1.46 -0.31 1d2pA1 LYS 730 HD2 -0.39 -0.04 -0.15 -0.04 1.69 1.06 1d2pA1 LYS 730 HD3 -1.87 -0.03 -0.21 -0.04 1.68 -0.46 1d2pA1 LYS 730 HE2 -0.55 0.06 -0.15 -0.04 2.99 2.31 1d2pA1 LYS 730 HE3 -0.81 -0.04 -0.20 -0.04 2.99 1.89 1d2pA1 VAL 731 H -0.29 0.66 0.34 -0.55 8.24 8.40 1d2pA1 VAL 731 HA -0.22 0.21 1.09 -0.75 4.13 4.46 1d2pA1 VAL 731 HB -0.05 0.02 0.03 -0.04 2.12 2.08 1d2pA1 VAL 731 HG13 -0.06 0.03 -0.20 -0.04 0.97 0.71 1d2pA1 VAL 731 HG23 -0.08 -0.02 -0.16 -0.04 0.95 0.66 1d2pA1 TRP 732 H -0.05 0.18 0.15 -0.55 7.97 7.71 1d2pA1 TRP 732 HA -0.11 0.25 0.92 -0.75 4.62 4.93 1d2pA1 TRP 732 HB2 -0.17 -0.04 0.10 -0.04 3.23 3.07 1d2pA1 TRP 732 HB3 -0.09 -0.06 -0.03 -0.04 3.23 3.01 1d2pA1 TRP 732 HD1 -0.83 0.02 -0.04 -0.04 7.22 6.32 1d2pA1 TRP 732 HE1 -3.63 0.01 -0.16 -0.04 10.20 6.38 1d2pA1 TRP 732 HE3 -0.27 0.01 -0.11 -0.04 7.59 7.17 1d2pA1 TRP 732 HZ2 -0.76 0.01 -0.22 -0.04 7.44 6.43 1d2pA1 TRP 732 HZ3 -1.38 0.00 -0.16 -0.04 7.13 5.55 1d2pA1 TRP 732 HH2 -0.44 0.01 -0.15 -0.04 7.19 6.57 1d2pA1 ASP 733 H 0.26 0.90 0.26 -0.55 8.40 9.28 1d2pA1 ASP 733 HA 0.10 0.10 0.87 -0.75 4.63 4.96 1d2pA1 ASP 733 HB2 0.05 0.05 -0.08 -0.04 2.71 2.70 1d2pA1 ASP 733 HB3 0.10 -0.01 0.23 -0.04 2.70 2.98 1d2pA1 ASP 734 H 0.14 0.13 -0.14 -0.55 8.40 7.97 1d2pA1 ASP 734 HA 0.10 0.24 0.70 -0.75 4.63 4.92 1d2pA1 ASP 734 HB2 -0.11 -0.01 0.17 -0.04 2.71 2.72 1d2pA1 ASP 734 HB3 0.26 0.12 -0.09 -0.04 2.70 2.95 1d2pA1 LYS 735 H 0.05 0.19 0.04 -0.55 8.42 8.15 1d2pA1 LYS 735 HA 0.02 0.10 0.34 -0.75 4.32 4.03 1d2pA1 LYS 735 HB2 -0.01 0.01 0.01 -0.04 1.87 1.84 1d2pA1 LYS 735 HB3 0.01 0.09 0.18 -0.04 1.79 2.03 1d2pA1 LYS 735 HG2 0.04 -0.06 -0.07 -0.04 1.46 1.33 1d2pA1 LYS 735 HG3 0.03 0.06 -0.04 -0.04 1.46 1.46 1d2pA1 LYS 735 HD2 0.02 0.00 0.05 -0.04 1.69 1.72 1d2pA1 LYS 735 HD3 0.02 0.03 0.01 -0.04 1.68 1.71 1d2pA1 LYS 735 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1d2pA1 LYS 735 HE3 0.01 0.02 0.01 -0.04 2.99 3.00 1d2pA1 ASP 736 H 0.03 0.05 -0.09 -0.55 8.40 7.85 1d2pA1 ASP 736 HA 0.02 0.02 0.24 -0.75 4.63 4.15 1d2pA1 ASP 736 HB2 0.02 -0.03 -0.01 -0.04 2.71 2.65 1d2pA1 ASP 736 HB3 0.00 0.13 -0.04 -0.04 2.70 2.75 1d2pA1 ASN 737 H -0.05 -0.01 -0.48 -0.55 8.53 7.44 1d2pA1 ASN 737 HA -0.15 -0.07 0.26 -0.75 4.76 4.04 1d2pA1 ASN 737 HB2 -0.14 -0.05 -0.25 -0.04 2.88 2.39 1d2pA1 ASN 737 HB3 -0.09 0.24 0.14 -0.04 2.79 3.04 1d2pA1 ASN 737 HD21 -0.14 0.11 -0.04 -0.04 7.03 6.92 1d2pA1 ASN 737 HD22 -0.11 0.06 -0.01 -0.04 7.74 7.64 1d2pA1 GLN 738 H -0.07 0.38 -0.06 -0.55 8.47 8.18 1d2pA1 GLN 738 HA -0.04 0.10 0.39 -0.75 4.36 4.05 1d2pA1 GLN 738 HB2 -0.03 0.11 0.22 -0.04 2.15 2.41 1d2pA1 GLN 738 HB3 -0.05 -0.11 0.09 -0.04 2.02 1.91 1d2pA1 GLN 738 HG2 -0.02 -0.01 -0.04 -0.04 2.40 2.30 1d2pA1 GLN 738 HG3 -0.01 0.03 0.08 -0.04 2.39 2.44 1d2pA1 GLN 738 HE21 0.01 -0.02 0.00 -0.04 6.97 6.92 1d2pA1 GLN 738 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1d2pA1 ASP 739 H -0.20 0.04 -0.18 -0.55 8.40 7.52 1d2pA1 ASP 739 HA -0.07 0.24 0.64 -0.75 4.63 4.68 1d2pA1 ASP 739 HB2 -0.42 -0.07 0.05 -0.04 2.71 2.22 1d2pA1 ASP 739 HB3 -0.09 0.04 0.16 -0.04 2.70 2.77 1d2pA1 GLY 740 H -0.12 0.63 -0.54 -0.55 8.43 7.86 1d2pA1 GLY 740 HA2 -0.11 0.03 0.30 -0.51 4.01 3.72 1d2pA1 GLY 740 HA3 -0.07 0.06 0.29 -0.51 4.01 3.78 1d2pA1 LYS 741 H -0.24 -0.10 -0.56 -0.55 8.42 6.97 1d2pA1 LYS 741 HA -0.04 0.21 0.70 -0.75 4.32 4.44 1d2pA1 LYS 741 HB2 -0.34 -0.07 -0.04 -0.04 1.87 1.37 1d2pA1 LYS 741 HB3 0.03 -0.01 -0.08 -0.04 1.79 1.69 1d2pA1 LYS 741 HG2 0.24 -0.06 -0.00 -0.04 1.46 1.59 1d2pA1 LYS 741 HG3 0.11 -0.01 0.05 -0.04 1.46 1.57 1d2pA1 LYS 741 HD2 0.01 0.08 -0.07 -0.04 1.69 1.67 1d2pA1 LYS 741 HD3 -0.00 0.16 -0.03 -0.04 1.68 1.77 1d2pA1 LYS 741 HE2 0.10 -0.05 -0.00 -0.04 2.99 3.00 1d2pA1 LYS 741 HE3 0.08 -0.05 -0.00 -0.04 2.99 2.98 1d2pA1 ARG 742 H -0.20 -0.06 -0.23 -0.55 8.46 7.42 1d2pA1 ARG 742 HA -0.46 0.09 0.38 -0.75 4.34 3.60 1d2pA1 ARG 742 HB2 -0.55 -0.14 0.01 -0.04 1.90 1.18 1d2pA1 ARG 742 HB3 -0.42 0.01 -0.01 -0.04 1.80 1.34 1d2pA1 ARG 742 HG2 -1.02 0.33 -0.26 -0.04 1.67 0.68 1d2pA1 ARG 742 HG3 -2.71 -0.06 -0.07 -0.04 1.67 -1.22 1d2pA1 ARG 742 HD2 -0.55 0.02 -0.12 -0.04 3.22 2.53 1d2pA1 ARG 742 HD3 -2.02 0.00 -0.12 -0.04 3.22 1.04 1d2pA1 PRO 743 HA -0.06 0.10 0.46 -0.51 4.44 4.44 1d2pA1 PRO 743 HB2 0.03 -0.03 0.11 -0.04 2.28 2.36 1d2pA1 PRO 743 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 1d2pA1 PRO 743 HG2 0.01 0.00 -0.12 -0.04 2.03 1.89 1d2pA1 PRO 743 HG3 0.01 0.02 0.03 -0.04 2.03 2.04 1d2pA1 PRO 743 HD2 -1.02 -0.00 0.10 -0.04 3.68 2.72 1d2pA1 PRO 743 HD3 -0.29 0.24 0.18 -0.04 3.65 3.74 1d2pA1 GLU 744 H 0.03 0.12 0.16 -0.55 8.60 8.36 1d2pA1 GLU 744 HA 0.09 0.09 0.44 -0.75 4.29 4.15 1d2pA1 GLU 744 HB2 0.02 0.04 0.11 -0.04 2.09 2.21 1d2pA1 GLU 744 HB3 0.04 -0.01 0.13 -0.04 1.99 2.10 1d2pA1 GLU 744 HG2 0.00 0.01 -0.02 -0.04 2.34 2.29 1d2pA1 GLU 744 HG3 0.02 -0.00 -0.29 -0.04 2.34 2.03 1d2pA1 LYS 745 H 0.15 0.15 -0.10 -0.55 8.42 8.06 1d2pA1 LYS 745 HA 0.56 0.18 0.53 -0.75 4.32 4.84 1d2pA1 LYS 745 HB2 0.13 0.16 -0.06 -0.04 1.87 2.06 1d2pA1 LYS 745 HB3 0.08 -0.04 -0.44 -0.04 1.79 1.35 1d2pA1 LYS 745 HG2 0.10 0.04 -0.44 -0.04 1.46 1.12 1d2pA1 LYS 745 HG3 0.06 -0.03 -0.19 -0.04 1.46 1.25 1d2pA1 LYS 745 HD2 0.06 -0.03 -0.14 -0.04 1.69 1.54 1d2pA1 LYS 745 HD3 0.09 -0.05 -0.05 -0.04 1.68 1.63 1d2pA1 LYS 745 HE2 0.05 -0.00 -0.07 -0.04 2.99 2.92 1d2pA1 LYS 745 HE3 0.06 -0.01 -0.20 -0.04 2.99 2.80 1d2pA1 VAL 746 H 0.32 0.52 0.31 -0.55 8.24 8.84 1d2pA1 VAL 746 HA 0.12 0.20 0.85 -0.75 4.13 4.54 1d2pA1 VAL 746 HB 0.00 0.02 -0.05 -0.04 2.12 2.05 1d2pA1 VAL 746 HG13 0.11 0.01 -0.23 -0.04 0.97 0.82 1d2pA1 VAL 746 HG23 0.13 0.01 -0.10 -0.04 0.95 0.95 1d2pA1 SER 747 H 0.04 0.22 0.10 -0.55 8.46 8.27 1d2pA1 SER 747 HA 0.03 0.41 1.10 -0.75 4.49 5.27 1d2pA1 SER 747 HB2 0.03 -0.06 0.14 -0.04 3.95 4.03 1d2pA1 SER 747 HB3 0.03 0.02 -0.06 -0.04 3.93 3.87 1d2pA1 VAL 748 H -0.04 0.52 0.25 -0.55 8.24 8.42 1d2pA1 VAL 748 HA -0.05 0.26 1.05 -0.75 4.13 4.63 1d2pA1 VAL 748 HB -0.23 0.09 -0.02 -0.04 2.12 1.91 1d2pA1 VAL 748 HG13 -0.26 0.00 -0.17 -0.04 0.97 0.50 1d2pA1 VAL 748 HG23 -0.30 -0.01 -0.21 -0.04 0.95 0.39 1d2pA1 ASN 749 H -0.02 0.72 0.32 -0.55 8.53 9.01 1d2pA1 ASN 749 HA 0.03 0.21 0.97 -0.75 4.76 5.21 1d2pA1 ASN 749 HB2 -0.01 -0.07 -0.05 -0.04 2.88 2.70 1d2pA1 ASN 749 HB3 -0.01 0.03 -0.05 -0.04 2.79 2.72 1d2pA1 ASN 749 HD21 0.02 -0.06 -0.24 -0.04 7.03 6.70 1d2pA1 ASN 749 HD22 0.00 -0.01 -0.34 -0.04 7.74 7.35 1d2pA1 LEU 750 H -0.15 0.64 0.34 -0.55 8.37 8.66 1d2pA1 LEU 750 HA -0.24 0.29 0.98 -0.75 4.35 4.63 1d2pA1 LEU 750 HB2 -1.63 -0.01 -0.06 -0.04 1.64 -0.11 1d2pA1 LEU 750 HB3 -0.55 -0.10 0.14 -0.04 1.64 1.09 1d2pA1 LEU 750 HG -0.16 0.03 -0.31 -0.04 1.64 1.15 1d2pA1 LEU 750 HD13 -0.40 0.04 -0.06 -0.04 0.93 0.47 1d2pA1 LEU 750 HD23 -0.66 -0.01 -0.14 -0.04 0.89 0.04 1d2pA1 LEU 751 H -0.02 0.78 0.26 -0.55 8.37 8.84 1d2pA1 LEU 751 HA -0.01 0.32 0.84 -0.75 4.35 4.76 1d2pA1 LEU 751 HB2 0.01 0.01 -0.12 -0.04 1.64 1.50 1d2pA1 LEU 751 HB3 0.00 -0.16 -0.32 -0.04 1.64 1.12 1d2pA1 LEU 751 HG -0.02 -0.01 -0.65 -0.04 1.64 0.93 1d2pA1 LEU 751 HD13 -0.02 0.03 -0.67 -0.04 0.93 0.22 1d2pA1 LEU 751 HD23 -0.01 0.02 -0.31 -0.04 0.89 0.54 1d2pA1 ALA 752 H 0.01 0.94 0.22 -0.55 8.40 9.02 1d2pA1 ALA 752 HA -0.24 0.16 0.74 -0.75 4.34 4.24 1d2pA1 ALA 752 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 1d2pA1 ASN 753 H -0.13 0.76 0.14 -0.55 8.53 8.75 1d2pA1 ASN 753 HA -0.01 0.09 0.37 -0.75 4.76 4.45 1d2pA1 ASN 753 HB2 -0.05 0.14 -0.08 -0.04 2.88 2.84 1d2pA1 ASN 753 HB3 -0.01 -0.01 0.26 -0.04 2.79 2.99 1d2pA1 ASN 753 HD21 -0.06 0.08 -0.06 -0.04 7.03 6.96 1d2pA1 ASN 753 HD22 -0.04 0.01 -0.05 -0.04 7.74 7.62 1d2pA1 GLY 754 H -0.01 0.10 -0.41 -0.55 8.43 7.57 1d2pA1 GLY 754 HA2 -0.01 0.01 0.09 -0.51 4.01 3.59 1d2pA1 GLY 754 HA3 -0.06 0.26 0.44 -0.51 4.01 4.14 1d2pA1 GLU 755 H -0.03 0.44 -0.61 -0.55 8.60 7.86 1d2pA1 GLU 755 HA -0.03 0.14 0.83 -0.75 4.29 4.48 1d2pA1 GLU 755 HB2 -0.02 0.13 -0.03 -0.04 2.09 2.13 1d2pA1 GLU 755 HB3 -0.01 -0.03 -0.07 -0.04 1.99 1.84 1d2pA1 GLU 755 HG2 -0.01 -0.02 0.00 -0.04 2.34 2.27 1d2pA1 GLU 755 HG3 -0.01 -0.03 -0.09 -0.04 2.34 2.17 1d2pA1 LYS 756 H -0.01 0.16 0.06 -0.55 8.42 8.07 1d2pA1 LYS 756 HA -0.02 0.19 0.56 -0.75 4.32 4.30 1d2pA1 LYS 756 HB2 -0.01 0.01 0.00 -0.04 1.87 1.83 1d2pA1 LYS 756 HB3 0.00 -0.01 0.10 -0.04 1.79 1.84 1d2pA1 LYS 756 HG2 -0.01 0.00 -0.17 -0.04 1.46 1.24 1d2pA1 LYS 756 HG3 -0.01 -0.03 -0.10 -0.04 1.46 1.28 1d2pA1 LYS 756 HD2 0.01 0.01 -0.16 -0.04 1.69 1.51 1d2pA1 LYS 756 HD3 0.01 -0.02 -0.18 -0.04 1.68 1.45 1d2pA1 LYS 756 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.85 1d2pA1 LYS 756 HE3 0.01 0.02 -0.05 -0.04 2.99 2.92 1d2pA1 VAL 757 H -0.03 0.51 0.39 -0.55 8.24 8.56 1d2pA1 VAL 757 HA 0.01 0.21 0.98 -0.75 4.13 4.58 1d2pA1 VAL 757 HB 0.02 -0.01 0.05 -0.04 2.12 2.15 1d2pA1 VAL 757 HG13 0.03 0.03 -0.18 -0.04 0.97 0.80 1d2pA1 VAL 757 HG23 0.01 0.02 -0.10 -0.04 0.95 0.84 1d2pA1 LYS 758 H -0.06 0.24 0.27 -0.55 8.42 8.32 1d2pA1 LYS 758 HA 0.04 0.13 0.55 -0.75 4.32 4.29 1d2pA1 LYS 758 HB2 -0.12 -0.08 -0.07 -0.04 1.87 1.56 1d2pA1 LYS 758 HB3 0.19 0.03 0.01 -0.04 1.79 1.99 1d2pA1 LYS 758 HG2 0.05 0.07 0.17 -0.04 1.46 1.71 1d2pA1 LYS 758 HG3 0.01 -0.00 -0.44 -0.04 1.46 0.98 1d2pA1 LYS 758 HD2 0.07 -0.05 -0.08 -0.04 1.69 1.59 1d2pA1 LYS 758 HD3 0.17 -0.03 -0.01 -0.04 1.68 1.77 1d2pA1 LYS 758 HE2 0.05 -0.01 0.03 -0.04 2.99 3.02 1d2pA1 LYS 758 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 1d2pA1 THR 759 H 0.11 0.27 0.18 -0.55 8.28 8.30 1d2pA1 THR 759 HA 0.15 0.30 1.02 -0.75 4.39 5.11 1d2pA1 THR 759 HB 0.06 -0.02 -0.04 -0.04 4.32 4.28 1d2pA1 THR 759 HG23 0.05 0.01 -0.22 -0.04 1.22 1.02 1d2pA1 LEU 760 H 0.11 0.63 0.26 -0.55 8.37 8.82 1d2pA1 LEU 760 HA 0.00 0.17 0.93 -0.75 4.35 4.70 1d2pA1 LEU 760 HB2 -0.17 0.01 -0.02 -0.04 1.64 1.42 1d2pA1 LEU 760 HB3 -0.14 0.00 -0.22 -0.04 1.64 1.24 1d2pA1 LEU 760 HG -0.29 0.02 -0.18 -0.04 1.64 1.14 1d2pA1 LEU 760 HD13 -0.68 0.03 -0.12 -0.04 0.93 0.12 1d2pA1 LEU 760 HD23 -0.10 0.03 0.07 -0.04 0.89 0.85 1d2pA1 ASP 761 H -0.01 0.20 0.13 -0.55 8.40 8.18 1d2pA1 ASP 761 HA 0.03 0.26 0.84 -0.75 4.63 5.01 1d2pA1 ASP 761 HB2 0.00 -0.02 0.15 -0.04 2.71 2.81 1d2pA1 ASP 761 HB3 0.02 0.01 -0.05 -0.04 2.70 2.64 1d2pA1 VAL 762 H 0.09 0.72 0.31 -0.55 8.24 8.81 1d2pA1 VAL 762 HA 0.03 0.14 0.86 -0.75 4.13 4.41 1d2pA1 VAL 762 HB 0.23 -0.04 0.03 -0.04 2.12 2.30 1d2pA1 VAL 762 HG13 0.30 0.05 -0.26 -0.04 0.97 1.01 1d2pA1 VAL 762 HG23 0.01 0.02 -0.25 -0.04 0.95 0.69 1d2pA1 THR 763 H -0.13 0.15 0.17 -0.55 8.28 7.92 1d2pA1 THR 763 HA -0.48 0.38 1.01 -0.75 4.39 4.54 1d2pA1 THR 763 HB -0.29 0.04 0.26 -0.04 4.32 4.30 1d2pA1 THR 763 HG23 -0.06 0.05 -0.21 -0.04 1.22 0.96 1d2pA1 SER 764 H -0.77 0.33 0.22 -0.55 8.46 7.70 1d2pA1 SER 764 HA -1.37 0.07 0.59 -0.75 4.49 3.03 1d2pA1 SER 764 HB2 -0.30 0.04 0.11 -0.04 3.95 3.76 1d2pA1 SER 764 HB3 -0.54 0.08 0.10 -0.04 3.93 3.53 1d2pA1 GLU 765 H -0.33 0.07 -0.16 -0.55 8.60 7.63 1d2pA1 GLU 765 HA -0.15 0.12 0.37 -0.75 4.29 3.88 1d2pA1 GLU 765 HB2 -0.14 -0.02 0.02 -0.04 2.09 1.91 1d2pA1 GLU 765 HB3 -0.10 0.08 0.05 -0.04 1.99 1.97 1d2pA1 GLU 765 HG2 -0.14 -0.04 0.07 -0.04 2.34 2.19 1d2pA1 GLU 765 HG3 -0.12 0.00 0.05 -0.04 2.34 2.23 1d2pA1 THR 766 H -0.23 0.08 -0.44 -0.55 8.28 7.14 1d2pA1 THR 766 HA -0.08 0.25 0.86 -0.75 4.39 4.66 1d2pA1 THR 766 HB -0.05 0.07 0.21 -0.04 4.32 4.51 1d2pA1 THR 766 HG23 -0.07 -0.01 -0.06 -0.04 1.22 1.04 1d2pA1 ASN 767 H -0.23 0.52 -0.35 -0.55 8.53 7.93 1d2pA1 ASN 767 HA -0.12 0.05 0.37 -0.75 4.76 4.30 1d2pA1 ASN 767 HB2 0.01 0.27 0.08 -0.04 2.88 3.20 1d2pA1 ASN 767 HB3 0.07 -0.04 0.22 -0.04 2.79 2.99 1d2pA1 ASN 767 HD21 -0.03 0.00 -0.11 -0.04 7.03 6.84 1d2pA1 ASN 767 HD22 -0.04 0.01 -0.49 -0.04 7.74 7.18 1d2pA1 TRP 768 H -0.35 0.23 0.03 -0.55 7.97 7.33 1d2pA1 TRP 768 HA 0.08 0.01 0.20 -0.75 4.62 4.16 1d2pA1 TRP 768 HB2 0.07 0.27 0.11 -0.04 3.23 3.64 1d2pA1 TRP 768 HB3 0.05 -0.06 0.24 -0.04 3.23 3.42 1d2pA1 TRP 768 HD1 0.16 0.07 -0.18 -0.04 7.22 7.22 1d2pA1 TRP 768 HE1 0.13 0.00 -0.07 -0.04 10.20 10.22 1d2pA1 TRP 768 HE3 0.15 -0.02 -0.24 -0.04 7.59 7.43 1d2pA1 TRP 768 HZ2 -0.05 0.03 -0.09 -0.04 7.44 7.30 1d2pA1 TRP 768 HZ3 0.24 0.07 -0.07 -0.04 7.13 7.33 1d2pA1 TRP 768 HH2 0.09 0.19 -0.30 -0.04 7.19 7.13 1d2pA1 LYS 769 H 0.06 0.14 -0.34 -0.55 8.42 7.73 1d2pA1 LYS 769 HA 0.06 0.19 1.12 -0.75 4.32 4.94 1d2pA1 LYS 769 HB2 0.00 0.23 0.10 -0.04 1.87 2.15 1d2pA1 LYS 769 HB3 -0.05 -0.02 0.01 -0.04 1.79 1.69 1d2pA1 LYS 769 HG2 -0.02 0.01 0.03 -0.04 1.46 1.44 1d2pA1 LYS 769 HG3 0.06 0.07 -0.24 -0.04 1.46 1.31 1d2pA1 LYS 769 HD2 0.01 0.07 0.01 -0.04 1.69 1.73 1d2pA1 LYS 769 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.54 1d2pA1 LYS 769 HE2 0.02 -0.06 -0.01 -0.04 2.99 2.90 1d2pA1 LYS 769 HE3 0.00 -0.05 -0.04 -0.04 2.99 2.86 1d2pA1 TYR 770 H -0.27 0.60 0.25 -0.55 8.29 8.32 1d2pA1 TYR 770 HA -0.12 0.20 0.93 -0.75 4.56 4.82 1d2pA1 TYR 770 HB2 -0.29 -0.02 -0.04 -0.04 3.06 2.67 1d2pA1 TYR 770 HB3 -0.08 -0.02 -0.24 -0.04 2.98 2.60 1d2pA1 TYR 770 HD2 -0.12 0.00 -0.35 -0.04 7.15 6.65 1d2pA1 TYR 770 HE2 0.12 0.05 -0.27 -0.04 6.85 6.71 1d2pA1 GLU 771 H -0.14 0.25 0.10 -0.55 8.60 8.26 1d2pA1 GLU 771 HA -0.09 0.23 0.81 -0.75 4.29 4.48 1d2pA1 GLU 771 HB2 -0.10 0.07 -0.21 -0.04 2.09 1.81 1d2pA1 GLU 771 HB3 -0.08 -0.04 -0.03 -0.04 1.99 1.81 1d2pA1 GLU 771 HG2 -0.03 -0.02 -0.47 -0.04 2.34 1.78 1d2pA1 GLU 771 HG3 -0.04 0.03 -0.14 -0.04 2.34 2.15 1d2pA1 PHE 772 H 0.18 0.75 0.30 -0.55 8.34 9.01 1d2pA1 PHE 772 HA 0.00 0.12 0.80 -0.75 4.62 4.79 1d2pA1 PHE 772 HB2 -0.06 -0.07 0.18 -0.04 3.15 3.16 1d2pA1 PHE 772 HB3 -0.07 0.07 -0.03 -0.04 3.06 2.98 1d2pA1 PHE 772 HD2 0.08 0.05 -0.11 -0.04 7.28 7.26 1d2pA1 PHE 772 HE2 -0.04 -0.01 -0.34 -0.04 7.38 6.95 1d2pA1 PHE 772 HZ -0.09 0.10 -0.31 -0.04 7.32 6.99 1d2pA1 LYS 773 H 0.07 0.19 0.11 -0.55 8.42 8.24 1d2pA1 LYS 773 HA 0.02 0.18 1.05 -0.75 4.32 4.81 1d2pA1 LYS 773 HB2 0.00 0.01 -0.06 -0.04 1.87 1.78 1d2pA1 LYS 773 HB3 0.01 0.05 -0.09 -0.04 1.79 1.72 1d2pA1 LYS 773 HG2 -0.00 0.00 -0.02 -0.04 1.46 1.40 1d2pA1 LYS 773 HG3 -0.00 0.00 0.01 -0.04 1.46 1.43 1d2pA1 LYS 773 HD2 -0.02 -0.00 -0.15 -0.04 1.69 1.47 1d2pA1 LYS 773 HD3 -0.01 0.02 -0.09 -0.04 1.68 1.55 1d2pA1 LYS 773 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.87 1d2pA1 LYS 773 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.88 1d2pA1 ASP 774 H 0.00 0.11 0.12 -0.55 8.40 8.08 1d2pA1 ASP 774 HA 0.00 0.02 0.33 -0.75 4.63 4.22 1d2pA1 ASP 774 HB2 0.01 0.12 -0.06 -0.04 2.71 2.74 1d2pA1 ASP 774 HB3 0.01 0.01 0.15 -0.04 2.70 2.83 1d2pA1 LEU 775 H -0.02 0.64 0.09 -0.55 8.37 8.53 1d2pA1 LEU 775 HA 0.01 0.20 0.69 -0.75 4.35 4.50 1d2pA1 LEU 775 HB2 -0.14 -0.05 -0.20 -0.04 1.64 1.21 1d2pA1 LEU 775 HB3 -0.13 0.10 -0.14 -0.04 1.64 1.43 1d2pA1 LEU 775 HG -0.30 -0.00 -0.15 -0.04 1.64 1.14 1d2pA1 LEU 775 HD13 0.00 -0.05 -0.54 -0.04 0.93 0.30 1d2pA1 LEU 775 HD23 -0.37 -0.02 -0.18 -0.04 0.89 0.28 1d2pA1 PRO 776 HA 0.07 0.15 0.58 -0.51 4.44 4.73 1d2pA1 PRO 776 HB2 0.08 0.12 0.01 -0.04 2.28 2.46 1d2pA1 PRO 776 HB3 0.07 0.02 0.11 -0.04 2.02 2.19 1d2pA1 PRO 776 HG2 0.16 -0.01 0.05 -0.04 2.03 2.19 1d2pA1 PRO 776 HG3 0.08 0.03 0.06 -0.04 2.03 2.17 1d2pA1 PRO 776 HD2 0.11 0.05 0.19 -0.04 3.68 3.99 1d2pA1 PRO 776 HD3 0.06 0.19 0.17 -0.04 3.65 4.03 1d2pA1 LYS 777 H 0.07 0.45 0.15 -0.55 8.42 8.54 1d2pA1 LYS 777 HA -0.01 0.11 0.50 -0.75 4.32 4.17 1d2pA1 LYS 777 HB2 -0.02 -0.04 -0.34 -0.04 1.87 1.44 1d2pA1 LYS 777 HB3 -0.07 -0.02 -0.13 -0.04 1.79 1.52 1d2pA1 LYS 777 HG2 -0.58 -0.01 -0.04 -0.04 1.46 0.78 1d2pA1 LYS 777 HG3 -0.13 -0.00 -0.07 -0.04 1.46 1.22 1d2pA1 LYS 777 HD2 0.02 -0.04 -0.11 -0.04 1.69 1.52 1d2pA1 LYS 777 HD3 -0.18 0.00 -0.09 -0.04 1.68 1.37 1d2pA1 LYS 777 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1d2pA1 LYS 777 HE3 -0.07 -0.00 -0.03 -0.04 2.99 2.85 1d2pA1 TYR 778 H 0.15 0.11 -0.06 -0.55 8.29 7.95 1d2pA1 TYR 778 HA 0.00 0.24 1.01 -0.75 4.56 5.06 1d2pA1 TYR 778 HB2 0.03 -0.09 -0.22 -0.04 3.06 2.75 1d2pA1 TYR 778 HB3 0.01 0.02 -0.24 -0.04 2.98 2.72 1d2pA1 TYR 778 HD2 0.03 -0.06 -0.44 -0.04 7.15 6.64 1d2pA1 TYR 778 HE2 0.03 -0.03 -0.08 -0.04 6.85 6.73 1d2pA1 ASP 779 H 0.13 0.89 0.17 -0.55 8.40 9.03 1d2pA1 ASP 779 HA 0.06 0.11 0.81 -0.75 4.63 4.85 1d2pA1 ASP 779 HB2 0.01 0.02 -0.13 -0.04 2.71 2.57 1d2pA1 ASP 779 HB3 0.01 0.01 0.05 -0.04 2.70 2.73 1d2pA1 GLU 780 H 0.04 0.17 0.15 -0.55 8.60 8.41 1d2pA1 GLU 780 HA 0.01 0.10 0.35 -0.75 4.29 3.99 1d2pA1 GLU 780 HB2 0.02 0.12 -0.13 -0.04 2.09 2.05 1d2pA1 GLU 780 HB3 0.01 0.03 0.23 -0.04 1.99 2.21 1d2pA1 GLU 780 HG2 0.01 0.06 0.05 -0.04 2.34 2.42 1d2pA1 GLU 780 HG3 0.02 -0.06 -0.05 -0.04 2.34 2.20 1d2pA1 GLY 781 H 0.02 0.57 -0.08 -0.55 8.43 8.40 1d2pA1 GLY 781 HA2 -0.11 -0.04 -0.00 -0.51 4.01 3.35 1d2pA1 GLY 781 HA3 -0.04 0.12 0.47 -0.51 4.01 4.05 1d2pA1 LYS 782 H 0.07 0.43 -0.66 -0.55 8.42 7.70 1d2pA1 LYS 782 HA 0.13 0.17 0.93 -0.75 4.32 4.79 1d2pA1 LYS 782 HB2 0.04 0.16 0.07 -0.04 1.87 2.10 1d2pA1 LYS 782 HB3 0.04 0.01 -0.05 -0.04 1.79 1.75 1d2pA1 LYS 782 HG2 0.03 -0.03 0.01 -0.04 1.46 1.43 1d2pA1 LYS 782 HG3 0.02 0.07 -0.11 -0.04 1.46 1.39 1d2pA1 LYS 782 HD2 -0.00 0.07 0.05 -0.04 1.69 1.77 1d2pA1 LYS 782 HD3 0.01 -0.07 0.01 -0.04 1.68 1.59 1d2pA1 LYS 782 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 1d2pA1 LYS 782 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1d2pA1 LYS 783 H 0.12 0.13 0.14 -0.55 8.42 8.26 1d2pA1 LYS 783 HA -0.19 0.17 0.59 -0.75 4.32 4.14 1d2pA1 LYS 783 HB2 0.05 -0.02 0.14 -0.04 1.87 2.00 1d2pA1 LYS 783 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.73 1d2pA1 LYS 783 HG2 -0.19 0.13 0.03 -0.04 1.46 1.38 1d2pA1 LYS 783 HG3 -0.42 -0.01 0.03 -0.04 1.46 1.02 1d2pA1 LYS 783 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 1d2pA1 LYS 783 HD3 -0.08 -0.02 0.00 -0.04 1.68 1.54 1d2pA1 LYS 783 HE2 0.04 -0.01 0.03 -0.04 2.99 3.01 1d2pA1 LYS 783 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 1d2pA1 ILE 784 H -0.18 0.46 0.23 -0.55 8.25 8.21 1d2pA1 ILE 784 HA -0.16 0.02 0.47 -0.75 4.18 3.75 1d2pA1 ILE 784 HB -0.38 0.11 -0.01 -0.04 1.89 1.57 1d2pA1 ILE 784 HG12 -0.14 -0.04 -0.17 -0.04 1.49 1.10 1d2pA1 ILE 784 HG13 -0.09 -0.01 -0.23 -0.04 1.21 0.84 1d2pA1 ILE 784 HG23 -0.89 -0.03 -0.31 -0.04 0.93 -0.34 1d2pA1 ILE 784 HD13 -0.04 0.05 -0.37 -0.04 0.88 0.48 1d2pA1 GLU 785 H -0.14 0.12 0.15 -0.55 8.60 8.19 1d2pA1 GLU 785 HA -0.05 0.15 0.71 -0.75 4.29 4.34 1d2pA1 GLU 785 HB2 0.00 -0.03 0.20 -0.04 2.09 2.23 1d2pA1 GLU 785 HB3 0.03 -0.01 0.07 -0.04 1.99 2.04 1d2pA1 GLU 785 HG2 0.02 0.05 -0.02 -0.04 2.34 2.34 1d2pA1 GLU 785 HG3 0.08 -0.02 0.03 -0.04 2.34 2.38 1d2pA1 TYR 786 H 0.05 0.22 0.14 -0.55 8.29 8.15 1d2pA1 TYR 786 HA -0.02 0.35 0.96 -0.75 4.56 5.08 1d2pA1 TYR 786 HB2 -0.02 -0.03 0.09 -0.04 3.06 3.06 1d2pA1 TYR 786 HB3 -0.04 0.00 -0.06 -0.04 2.98 2.84 1d2pA1 TYR 786 HD2 -0.06 0.09 -0.13 -0.04 7.15 7.00 1d2pA1 TYR 786 HE2 -0.05 0.04 -0.16 -0.04 6.85 6.63 1d2pA1 THR 787 H 0.10 0.45 0.35 -0.55 8.28 8.63 1d2pA1 THR 787 HA 0.07 0.20 0.72 -0.75 4.39 4.62 1d2pA1 THR 787 HB 0.03 0.04 0.07 -0.04 4.32 4.41 1d2pA1 THR 787 HG23 0.05 0.01 -0.18 -0.04 1.22 1.06 1d2pA1 VAL 788 H 0.03 0.28 0.14 -0.55 8.24 8.15 1d2pA1 VAL 788 HA -0.02 0.36 1.04 -0.75 4.13 4.76 1d2pA1 VAL 788 HB -0.01 0.02 -0.02 -0.04 2.12 2.07 1d2pA1 VAL 788 HG13 0.13 -0.02 -0.24 -0.04 0.97 0.80 1d2pA1 VAL 788 HG23 0.08 -0.00 -0.11 -0.04 0.95 0.88 1d2pA1 THR 789 H -0.02 0.41 0.27 -0.55 8.28 8.38 1d2pA1 THR 789 HA -0.02 0.19 0.72 -0.75 4.39 4.52 1d2pA1 THR 789 HB -0.01 0.22 0.07 -0.04 4.32 4.56 1d2pA1 THR 789 HG23 -0.02 -0.00 -0.28 -0.04 1.22 0.88 1d2pA1 GLU 790 H -0.02 0.35 0.10 -0.55 8.60 8.48 1d2pA1 GLU 790 HA -0.03 0.25 1.01 -0.75 4.29 4.77 1d2pA1 GLU 790 HB2 -0.07 -0.01 -0.22 -0.04 2.09 1.74 1d2pA1 GLU 790 HB3 -0.04 -0.04 -0.03 -0.04 1.99 1.83 1d2pA1 GLU 790 HG2 -0.02 0.30 -0.33 -0.04 2.34 2.25 1d2pA1 GLU 790 HG3 -0.05 -0.06 -0.12 -0.04 2.34 2.07 1d2pA1 ASP 791 H 0.01 0.49 0.20 -0.55 8.40 8.55 1d2pA1 ASP 791 HA 0.06 -0.08 0.39 -0.75 4.63 4.25 1d2pA1 ASP 791 HB2 0.04 -0.03 0.13 -0.04 2.71 2.81 1d2pA1 ASP 791 HB3 0.06 0.04 0.02 -0.04 2.70 2.78 1d2pA1 HIS 792 H 0.17 -0.11 0.16 -0.55 8.41 8.09 1d2pA1 HIS 792 HA 0.04 0.07 0.37 -0.75 4.63 4.36 1d2pA1 HIS 792 HB2 0.05 -0.11 0.15 -0.04 3.26 3.31 1d2pA1 HIS 792 HB3 0.06 -0.03 0.13 -0.04 3.20 3.32 1d2pA1 HIS 792 HD2 0.06 0.01 0.10 -0.04 6.97 7.10 1d2pA1 HIS 792 HE1 0.08 -0.03 -0.09 -0.04 7.75 7.66 1d2pA1 VAL 793 H -0.17 0.19 0.18 -0.55 8.24 7.88 1d2pA1 VAL 793 HA -0.12 0.15 0.86 -0.75 4.13 4.27 1d2pA1 VAL 793 HB 0.02 -0.05 0.05 -0.04 2.12 2.10 1d2pA1 VAL 793 HG13 0.01 0.04 -0.13 -0.04 0.97 0.84 1d2pA1 VAL 793 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.85 1d2pA1 LYS 794 H -0.10 0.16 0.10 -0.55 8.42 8.04 1d2pA1 LYS 794 HA -0.06 -0.01 0.44 -0.75 4.32 3.95 1d2pA1 LYS 794 HB2 0.03 0.01 0.15 -0.04 1.87 2.01 1d2pA1 LYS 794 HB3 0.07 0.05 0.12 -0.04 1.79 2.00 1d2pA1 LYS 794 HG2 0.12 -0.03 0.05 -0.04 1.46 1.57 1d2pA1 LYS 794 HG3 0.08 0.02 0.02 -0.04 1.46 1.54 1d2pA1 LYS 794 HD2 0.09 0.04 -0.10 -0.04 1.69 1.68 1d2pA1 LYS 794 HD3 0.10 -0.00 -0.25 -0.04 1.68 1.49 1d2pA1 LYS 794 HE2 0.07 -0.01 -0.03 -0.04 2.99 2.98 1d2pA1 LYS 794 HE3 0.08 -0.02 -0.02 -0.04 2.99 2.99 1d2pA1 ASP 795 H 0.12 0.10 0.18 -0.55 8.40 8.27 1d2pA1 ASP 795 HA 0.03 0.06 0.35 -0.75 4.63 4.32 1d2pA1 ASP 795 HB2 0.20 0.29 -0.07 -0.04 2.71 3.09 1d2pA1 ASP 795 HB3 -0.11 -0.09 0.13 -0.04 2.70 2.59 1d2pA1 TYR 796 H 0.22 0.39 -0.12 -0.55 8.29 8.23 1d2pA1 TYR 796 HA 0.10 0.28 1.04 -0.75 4.56 5.22 1d2pA1 TYR 796 HB2 0.11 -0.02 -0.12 -0.04 3.06 2.98 1d2pA1 TYR 796 HB3 0.11 -0.09 -0.18 -0.04 2.98 2.78 1d2pA1 TYR 796 HD2 0.22 0.05 -0.60 -0.04 7.15 6.78 1d2pA1 TYR 796 HE2 0.23 0.02 -0.27 -0.04 6.85 6.78 1d2pA1 THR 797 H 0.11 0.60 0.27 -0.55 8.28 8.71 1d2pA1 THR 797 HA 0.08 0.01 0.90 -0.75 4.39 4.63 1d2pA1 THR 797 HB 0.02 -0.01 0.12 -0.04 4.32 4.42 1d2pA1 THR 797 HG23 0.01 0.00 -0.22 -0.04 1.22 0.98 1d2pA1 THR 798 H 0.05 0.08 0.14 -0.55 8.28 8.01 1d2pA1 THR 798 HA -0.02 0.31 0.77 -0.75 4.39 4.70 1d2pA1 THR 798 HB -0.00 -0.02 0.02 -0.04 4.32 4.28 1d2pA1 THR 798 HG23 -0.06 -0.00 -0.21 -0.04 1.22 0.90 1d2pA1 ASP 799 H -0.05 0.62 0.37 -0.55 8.40 8.79 1d2pA1 ASP 799 HA -0.06 0.15 0.79 -0.75 4.63 4.76 1d2pA1 ASP 799 HB2 -0.03 0.03 -0.05 -0.04 2.71 2.61 1d2pA1 ASP 799 HB3 -0.04 -0.03 0.11 -0.04 2.70 2.70 1d2pA1 ILE 800 H -0.06 0.22 0.10 -0.55 8.25 7.96 1d2pA1 ILE 800 HA -0.04 0.27 1.10 -0.75 4.18 4.76 1d2pA1 ILE 800 HB -0.05 -0.03 0.09 -0.04 1.89 1.86 1d2pA1 ILE 800 HG12 -0.04 0.02 -0.20 -0.04 1.49 1.23 1d2pA1 ILE 800 HG13 -0.05 -0.14 -0.53 -0.04 1.21 0.44 1d2pA1 ILE 800 HG23 -0.01 0.02 -0.24 -0.04 0.93 0.66 1d2pA1 ILE 800 HD13 -0.04 0.04 -0.04 -0.04 0.88 0.79 1d2pA1 ASN 801 H -0.02 0.73 0.13 -0.55 8.53 8.83 1d2pA1 ASN 801 HA -0.02 0.15 0.91 -0.75 4.76 5.05 1d2pA1 ASN 801 HB2 -0.03 -0.00 -0.07 -0.04 2.88 2.74 1d2pA1 ASN 801 HB3 -0.02 -0.01 0.19 -0.04 2.79 2.91 1d2pA1 ASN 801 HD21 -0.02 -0.01 0.00 -0.04 7.03 6.97 1d2pA1 ASN 801 HD22 -0.02 0.00 -0.00 -0.04 7.74 7.68 1d2pA1 GLY 802 H -0.00 0.20 0.05 -0.55 8.43 8.13 1d2pA1 GLY 802 HA2 0.02 0.08 0.35 -0.51 4.01 3.95 1d2pA1 GLY 802 HA3 0.01 0.03 0.55 -0.51 4.01 4.09 1d2pA1 THR 803 H 0.02 0.15 0.24 -0.55 8.28 8.15 1d2pA1 THR 803 HA 0.13 0.19 0.75 -0.75 4.39 4.70 1d2pA1 THR 803 HB 0.07 -0.09 -0.04 -0.04 4.32 4.22 1d2pA1 THR 803 HG23 0.08 -0.02 -0.12 -0.04 1.22 1.12 1d2pA1 THR 804 H 0.02 0.48 -0.06 -0.55 8.28 8.17 1d2pA1 THR 804 HA 0.03 0.20 0.95 -0.75 4.39 4.81 1d2pA1 THR 804 HB -0.01 0.09 0.23 -0.04 4.32 4.59 1d2pA1 THR 804 HG23 -0.03 -0.01 -0.16 -0.04 1.22 0.99 1d2pA1 ILE 805 H 0.01 0.58 0.32 -0.55 8.25 8.61 1d2pA1 ILE 805 HA -0.06 0.21 0.88 -0.75 4.18 4.45 1d2pA1 ILE 805 HB -0.10 -0.04 0.09 -0.04 1.89 1.80 1d2pA1 ILE 805 HG12 -0.03 0.02 -0.28 -0.04 1.49 1.15 1d2pA1 ILE 805 HG13 0.05 -0.00 -0.45 -0.04 1.21 0.77 1d2pA1 ILE 805 HG23 -0.16 -0.02 -0.27 -0.04 0.93 0.45 1d2pA1 ILE 805 HD13 -0.07 -0.01 -0.23 -0.04 0.88 0.53 1d2pA1 THR 806 H -0.09 0.75 0.36 -0.55 8.28 8.74 1d2pA1 THR 806 HA -0.21 0.23 1.10 -0.75 4.39 4.76 1d2pA1 THR 806 HB -0.06 -0.01 0.14 -0.04 4.32 4.35 1d2pA1 THR 806 HG23 -0.04 -0.01 -0.20 -0.04 1.22 0.93 1d2pA1 ASN 807 H -0.30 0.66 0.29 -0.55 8.53 8.64 1d2pA1 ASN 807 HA 0.00 0.26 0.88 -0.75 4.76 5.15 1d2pA1 ASN 807 HB2 -0.78 -0.01 0.02 -0.04 2.88 2.06 1d2pA1 ASN 807 HB3 0.14 -0.00 -0.16 -0.04 2.79 2.73 1d2pA1 ASN 807 HD21 -0.12 -0.01 -0.20 -0.04 7.03 6.66 1d2pA1 ASN 807 HD22 0.01 0.00 -0.32 -0.04 7.74 7.40 1d2pA1 LYS 808 H 0.14 0.49 0.20 -0.55 8.42 8.69 1d2pA1 LYS 808 HA 0.17 0.21 0.98 -0.75 4.32 4.92 1d2pA1 LYS 808 HB2 0.05 -0.03 0.02 -0.04 1.87 1.87 1d2pA1 LYS 808 HB3 0.04 0.04 0.15 -0.04 1.79 1.98 1d2pA1 LYS 808 HG2 0.00 -0.03 -0.10 -0.04 1.46 1.29 1d2pA1 LYS 808 HG3 0.02 0.19 -0.20 -0.04 1.46 1.42 1d2pA1 LYS 808 HD2 0.05 0.01 0.12 -0.04 1.69 1.82 1d2pA1 LYS 808 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 1d2pA1 LYS 808 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 1d2pA1 LYS 808 HE3 0.02 0.08 0.05 -0.04 2.99 3.11 1d2pA1 TYR 809 H 0.11 0.48 0.32 -0.55 8.29 8.65 1d2pA1 TYR 809 HA -0.94 0.17 0.60 -0.75 4.56 3.64 1d2pA1 TYR 809 HB2 -0.31 -0.10 0.15 -0.04 3.06 2.76 1d2pA1 TYR 809 HB3 -0.15 -0.03 0.25 -0.04 2.98 3.01 1d2pA1 TYR 809 HD2 -0.56 0.03 -0.02 -0.04 7.15 6.56 1d2pA1 TYR 809 HE2 -0.08 0.03 -0.02 -0.04 6.85 6.74 1d2pA1 THR 810 H -0.48 0.75 0.25 -0.55 8.28 8.25 1d2pA1 THR 810 HA -0.29 0.12 0.75 -0.75 4.39 4.21 1d2pA1 THR 810 HB -0.11 -0.03 -0.01 -0.04 4.32 4.14 1d2pA1 THR 810 HG23 -0.07 -0.01 -0.36 -0.04 1.22 0.74 1d2pA1 PRO 811 HA -0.28 -0.04 0.51 -0.51 4.44 4.12 1d2pA1 PRO 811 HB2 -0.16 0.02 0.11 -0.04 2.28 2.22 1d2pA1 PRO 811 HB3 -0.14 0.03 0.08 -0.04 2.02 1.95 1d2pA1 PRO 811 HG2 -0.25 0.04 0.05 -0.04 2.03 1.83 1d2pA1 PRO 811 HG3 -0.81 0.03 0.07 -0.04 2.03 1.28 1d2pA1 PRO 811 HD2 -0.35 0.12 0.12 -0.04 3.68 3.52 1d2pA1 PRO 811 HD3 -1.13 0.11 -0.15 -0.04 3.65 2.43 1d2pA1 GLY 812 H -0.06 0.08 0.25 -0.55 8.43 8.16 1d2pA1 GLY 812 HA2 0.01 -0.05 0.39 -0.51 4.01 3.84 1d2pA1 GLY 812 HA3 -0.02 0.10 0.47 -0.51 4.01 4.05 1d2pA1 GLU 813 H -0.05 0.63 -0.13 -0.55 8.60 8.50 1d2pA1 GLU 813 HA 0.03 0.27 0.88 -0.75 4.29 4.71 1d2pA1 GLU 813 HB2 -0.04 -0.01 -0.10 -0.04 2.09 1.89 1d2pA1 GLU 813 HB3 -0.01 -0.08 -0.12 -0.04 1.99 1.75 1d2pA1 GLU 813 HG2 -0.04 0.11 -0.52 -0.04 2.34 1.85 1d2pA1 GLU 813 HG3 -0.03 -0.04 -0.18 -0.04 2.34 2.04 1d2pA1 THR 814 H 0.03 0.58 0.20 -0.55 8.28 8.54 1d2pA1 THR 814 HA 0.08 0.23 0.64 -0.75 4.39 4.59 1d2pA1 THR 814 HB 0.22 -0.20 0.34 -0.04 4.32 4.64 1d2pA1 THR 814 HG23 0.41 0.13 0.04 -0.04 1.22 1.75 1d2pA1 SER 815 H 0.10 0.19 0.31 -0.55 8.46 8.52 1d2pA1 SER 815 HA 0.01 0.19 1.00 -0.75 4.49 4.93 1d2pA1 SER 815 HB2 0.01 0.14 0.14 -0.04 3.95 4.20 1d2pA1 SER 815 HB3 0.02 -0.02 0.09 -0.04 3.93 3.97 1d2pA1 ALA 816 H 0.08 0.51 0.32 -0.55 8.40 8.77 1d2pA1 ALA 816 HA 0.03 0.29 0.84 -0.75 4.34 4.74 1d2pA1 ALA 816 HB3 0.13 -0.02 -0.00 -0.04 1.41 1.48 1d2pA1 THR 817 H 0.05 0.58 0.29 -0.55 8.28 8.65 1d2pA1 THR 817 HA -0.11 0.29 1.22 -0.75 4.39 5.04 1d2pA1 THR 817 HB -0.01 0.17 0.00 -0.04 4.32 4.45 1d2pA1 THR 817 HG23 -0.06 -0.02 -0.19 -0.04 1.22 0.92 1d2pA1 VAL 818 H -0.15 0.81 0.39 -0.55 8.24 8.74 1d2pA1 VAL 818 HA 0.02 0.34 1.10 -0.75 4.13 4.83 1d2pA1 VAL 818 HB -0.04 -0.05 -0.17 -0.04 2.12 1.82 1d2pA1 VAL 818 HG13 0.09 -0.02 -0.14 -0.04 0.97 0.86 1d2pA1 VAL 818 HG23 -0.02 0.04 -0.19 -0.04 0.95 0.75 1d2pA1 THR 819 H -0.02 0.42 0.27 -0.55 8.28 8.40 1d2pA1 THR 819 HA 0.03 0.39 0.99 -0.75 4.39 5.04 1d2pA1 THR 819 HB -0.02 -0.02 -0.02 -0.04 4.32 4.21 1d2pA1 THR 819 HG23 0.02 0.03 -0.11 -0.04 1.22 1.12 1d2pA1 LYS 820 H 0.06 0.60 0.28 -0.55 8.42 8.82 1d2pA1 LYS 820 HA -0.24 0.19 0.99 -0.75 4.32 4.51 1d2pA1 LYS 820 HB2 -0.05 -0.08 -0.04 -0.04 1.87 1.66 1d2pA1 LYS 820 HB3 -0.05 -0.01 0.08 -0.04 1.79 1.76 1d2pA1 LYS 820 HG2 -0.88 -0.06 -0.17 -0.04 1.46 0.30 1d2pA1 LYS 820 HG3 -1.49 -0.01 -0.43 -0.04 1.46 -0.51 1d2pA1 LYS 820 HD2 -0.62 0.42 0.09 -0.04 1.69 1.54 1d2pA1 LYS 820 HD3 -0.37 -0.11 -0.06 -0.04 1.68 1.11 1d2pA1 LYS 820 HE2 -0.57 -0.04 -0.22 -0.04 2.99 2.12 1d2pA1 LYS 820 HE3 -0.79 -0.05 -0.16 -0.04 2.99 1.94 1d2pA1 ASN 821 H -0.38 0.83 0.35 -0.55 8.53 8.78 1d2pA1 ASN 821 HA -0.21 0.25 0.94 -0.75 4.76 4.98 1d2pA1 ASN 821 HB2 -0.13 0.25 -0.15 -0.04 2.88 2.81 1d2pA1 ASN 821 HB3 -0.18 -0.13 0.05 -0.04 2.79 2.49 1d2pA1 ASN 821 HD21 -0.02 -0.04 -0.25 -0.04 7.03 6.67 1d2pA1 ASN 821 HD22 -0.07 0.19 -0.04 -0.04 7.74 7.78 1d2pA1 TRP 822 H -0.10 0.34 0.10 -0.55 7.97 7.76 1d2pA1 TRP 822 HA -0.15 0.15 0.83 -0.75 4.62 4.69 1d2pA1 TRP 822 HB2 -0.31 0.05 0.15 -0.04 3.23 3.08 1d2pA1 TRP 822 HB3 -0.19 -0.08 -0.02 -0.04 3.23 2.90 1d2pA1 TRP 822 HD1 -1.35 0.05 -0.12 -0.04 7.22 5.75 1d2pA1 TRP 822 HE1 -3.04 -0.03 -0.19 -0.04 10.20 6.90 1d2pA1 TRP 822 HE3 -0.21 0.04 -0.05 -0.04 7.59 7.33 1d2pA1 TRP 822 HZ2 -0.27 -0.03 -0.19 -0.04 7.44 6.91 1d2pA1 TRP 822 HZ3 -1.48 0.01 -0.14 -0.04 7.13 5.47 1d2pA1 TRP 822 HH2 -0.40 -0.01 -0.10 -0.04 7.19 6.64 1d2pA1 ASP 823 H 0.19 0.68 0.21 -0.55 8.40 8.94 1d2pA1 ASP 823 HA 0.09 0.09 0.82 -0.75 4.63 4.88 1d2pA1 ASP 823 HB2 0.05 0.02 -0.06 -0.04 2.71 2.68 1d2pA1 ASP 823 HB3 0.10 0.01 0.17 -0.04 2.70 2.94 1d2pA1 ASP 824 H 0.12 0.16 -0.04 -0.55 8.40 8.09 1d2pA1 ASP 824 HA 0.14 0.23 0.64 -0.75 4.63 4.89 1d2pA1 ASP 824 HB2 -0.09 0.01 0.17 -0.04 2.71 2.75 1d2pA1 ASP 824 HB3 0.32 0.12 -0.15 -0.04 2.70 2.95 1d2pA1 ASN 825 H 0.06 0.19 0.10 -0.55 8.53 8.32 1d2pA1 ASN 825 HA 0.02 0.09 0.36 -0.75 4.76 4.49 1d2pA1 ASN 825 HB2 0.04 0.02 -0.18 -0.04 2.88 2.71 1d2pA1 ASN 825 HB3 0.02 0.07 0.25 -0.04 2.79 3.08 1d2pA1 ASN 825 HD21 0.02 0.05 0.04 -0.04 7.03 7.10 1d2pA1 ASN 825 HD22 0.02 0.03 0.05 -0.04 7.74 7.80 1d2pA1 ASN 826 H 0.01 0.04 -0.12 -0.55 8.53 7.91 1d2pA1 ASN 826 HA -0.02 0.03 0.27 -0.75 4.76 4.28 1d2pA1 ASN 826 HB2 -0.00 0.15 -0.27 -0.04 2.88 2.72 1d2pA1 ASN 826 HB3 -0.01 0.04 0.22 -0.04 2.79 3.00 1d2pA1 ASN 826 HD21 0.01 0.01 -0.09 -0.04 7.03 6.92 1d2pA1 ASN 826 HD22 0.01 -0.07 -0.22 -0.04 7.74 7.42 1d2pA1 ASN 827 H -0.06 0.13 -0.36 -0.55 8.53 7.70 1d2pA1 ASN 827 HA -0.17 -0.05 0.30 -0.75 4.76 4.09 1d2pA1 ASN 827 HB2 -0.21 -0.04 -0.14 -0.04 2.88 2.45 1d2pA1 ASN 827 HB3 -0.12 0.26 -0.04 -0.04 2.79 2.85 1d2pA1 ASN 827 HD21 -0.14 0.06 0.01 -0.04 7.03 6.91 1d2pA1 ASN 827 HD22 -0.12 0.09 0.02 -0.04 7.74 7.69 1d2pA1 GLN 828 H -0.05 0.37 -0.21 -0.55 8.47 8.04 1d2pA1 GLN 828 HA -0.04 0.13 0.39 -0.75 4.36 4.09 1d2pA1 GLN 828 HB2 -0.01 -0.02 0.09 -0.04 2.15 2.17 1d2pA1 GLN 828 HB3 -0.01 0.20 0.17 -0.04 2.02 2.33 1d2pA1 GLN 828 HG2 0.00 0.03 0.09 -0.04 2.40 2.48 1d2pA1 GLN 828 HG3 -0.00 -0.04 -0.10 -0.04 2.39 2.21 1d2pA1 GLN 828 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 1d2pA1 GLN 828 HE22 0.05 -0.03 -0.04 -0.04 7.69 7.64 1d2pA1 ASP 829 H -0.11 0.04 -0.24 -0.55 8.40 7.55 1d2pA1 ASP 829 HA -0.02 0.18 0.55 -0.75 4.63 4.57 1d2pA1 ASP 829 HB2 0.00 -0.02 0.04 -0.04 2.71 2.69 1d2pA1 ASP 829 HB3 -0.20 -0.05 -0.08 -0.04 2.70 2.32 1d2pA1 GLY 830 H -0.12 0.41 -0.53 -0.55 8.43 7.64 1d2pA1 GLY 830 HA2 -0.11 0.05 0.31 -0.51 4.01 3.75 1d2pA1 GLY 830 HA3 -0.07 0.07 0.31 -0.51 4.01 3.81 1d2pA1 LYS 831 H -0.25 -0.03 -0.18 -0.55 8.42 7.40 1d2pA1 LYS 831 HA -0.05 0.25 0.84 -0.75 4.32 4.60 1d2pA1 LYS 831 HB2 -0.40 -0.08 -0.08 -0.04 1.87 1.27 1d2pA1 LYS 831 HB3 0.05 0.02 0.06 -0.04 1.79 1.88 1d2pA1 LYS 831 HG2 -0.06 0.19 -0.31 -0.04 1.46 1.24 1d2pA1 LYS 831 HG3 0.11 -0.04 -0.08 -0.04 1.46 1.40 1d2pA1 LYS 831 HD2 0.07 -0.06 -0.01 -0.04 1.69 1.65 1d2pA1 LYS 831 HD3 0.01 0.08 0.03 -0.04 1.68 1.76 1d2pA1 LYS 831 HE2 0.02 0.11 -0.05 -0.04 2.99 3.04 1d2pA1 LYS 831 HE3 0.06 -0.06 -0.03 -0.04 2.99 2.93 1d2pA1 ARG 832 H -0.21 -0.03 -0.08 -0.55 8.46 7.59 1d2pA1 ARG 832 HA -0.46 0.11 0.44 -0.75 4.34 3.67 1d2pA1 ARG 832 HB2 -0.51 -0.12 0.04 -0.04 1.90 1.27 1d2pA1 ARG 832 HB3 -0.43 0.01 0.02 -0.04 1.80 1.36 1d2pA1 ARG 832 HG2 -1.10 0.36 -0.20 -0.04 1.67 0.69 1d2pA1 ARG 832 HG3 -2.65 -0.07 -0.04 -0.04 1.67 -1.12 1d2pA1 ARG 832 HD2 -0.67 0.02 -0.10 -0.04 3.22 2.43 1d2pA1 ARG 832 HD3 -2.32 -0.02 -0.10 -0.04 3.22 0.74 1d2pA1 PRO 833 HA -0.05 0.09 0.45 -0.51 4.44 4.42 1d2pA1 PRO 833 HB2 0.09 0.02 0.07 -0.04 2.28 2.43 1d2pA1 PRO 833 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 1d2pA1 PRO 833 HG2 0.06 -0.02 -0.08 -0.04 2.03 1.96 1d2pA1 PRO 833 HG3 0.13 0.02 -0.01 -0.04 2.03 2.12 1d2pA1 PRO 833 HD2 -0.97 0.01 0.15 -0.04 3.68 2.83 1d2pA1 PRO 833 HD3 -0.20 0.25 0.17 -0.04 3.65 3.82 1d2pA1 THR 834 H 0.03 0.12 0.16 -0.55 8.28 8.05 1d2pA1 THR 834 HA 0.10 0.18 0.67 -0.75 4.39 4.59 1d2pA1 THR 834 HB -0.00 -0.05 0.12 -0.04 4.32 4.34 1d2pA1 THR 834 HG23 -0.01 0.02 0.01 -0.04 1.22 1.21 1d2pA1 GLU 835 H 0.15 0.15 -0.10 -0.55 8.60 8.25 1d2pA1 GLU 835 HA 0.20 0.21 0.47 -0.75 4.29 4.41 1d2pA1 GLU 835 HB2 -0.03 0.04 0.03 -0.04 2.09 2.09 1d2pA1 GLU 835 HB3 -0.04 0.08 -0.22 -0.04 1.99 1.77 1d2pA1 GLU 835 HG2 0.03 -0.07 -0.13 -0.04 2.34 2.13 1d2pA1 GLU 835 HG3 0.06 -0.00 -0.35 -0.04 2.34 2.00 1d2pA1 ILE 836 H 0.25 0.58 0.31 -0.55 8.25 8.84 1d2pA1 ILE 836 HA 0.15 0.16 0.79 -0.75 4.18 4.53 1d2pA1 ILE 836 HB 0.14 -0.02 0.06 -0.04 1.89 2.03 1d2pA1 ILE 836 HG12 0.56 0.05 -0.10 -0.04 1.49 1.96 1d2pA1 ILE 836 HG13 0.22 -0.10 -0.27 -0.04 1.21 1.01 1d2pA1 ILE 836 HG23 0.37 0.01 -0.28 -0.04 0.93 0.98 1d2pA1 ILE 836 HD13 -0.01 0.01 -0.18 -0.04 0.88 0.66 1d2pA1 LYS 837 H 0.09 0.14 0.23 -0.55 8.42 8.32 1d2pA1 LYS 837 HA 0.08 0.38 1.22 -0.75 4.32 5.25 1d2pA1 LYS 837 HB2 0.06 0.01 -0.07 -0.04 1.87 1.82 1d2pA1 LYS 837 HB3 0.06 -0.14 0.14 -0.04 1.79 1.81 1d2pA1 LYS 837 HG2 0.08 0.02 -0.11 -0.04 1.46 1.41 1d2pA1 LYS 837 HG3 0.06 0.09 -0.05 -0.04 1.46 1.52 1d2pA1 LYS 837 HD2 0.04 0.00 -0.08 -0.04 1.69 1.61 1d2pA1 LYS 837 HD3 0.05 -0.03 -0.07 -0.04 1.68 1.59 1d2pA1 LYS 837 HE2 0.03 0.02 -0.07 -0.04 2.99 2.93 1d2pA1 LYS 837 HE3 0.05 -0.00 -0.09 -0.04 2.99 2.91 1d2pA1 VAL 838 H 0.13 0.56 0.37 -0.55 8.24 8.75 1d2pA1 VAL 838 HA 0.10 0.25 1.18 -0.75 4.13 4.92 1d2pA1 VAL 838 HB 0.19 0.00 -0.06 -0.04 2.12 2.22 1d2pA1 VAL 838 HG13 0.06 -0.02 -0.26 -0.04 0.97 0.71 1d2pA1 VAL 838 HG23 0.27 0.01 -0.16 -0.04 0.95 1.02 1d2pA1 GLU 839 H 0.15 0.56 0.37 -0.55 8.60 9.13 1d2pA1 GLU 839 HA 0.09 0.30 1.10 -0.75 4.29 5.03 1d2pA1 GLU 839 HB2 0.11 -0.01 -0.19 -0.04 2.09 1.96 1d2pA1 GLU 839 HB3 0.28 -0.02 -0.03 -0.04 1.99 2.19 1d2pA1 GLU 839 HG2 0.02 0.07 -0.25 -0.04 2.34 2.13 1d2pA1 GLU 839 HG3 -0.08 0.10 -0.09 -0.04 2.34 2.23 1d2pA1 LEU 840 H -0.37 0.69 0.32 -0.55 8.37 8.46 1d2pA1 LEU 840 HA -0.09 0.18 0.77 -0.75 4.35 4.46 1d2pA1 LEU 840 HB2 -1.67 0.02 0.04 -0.04 1.64 -0.01 1d2pA1 LEU 840 HB3 -0.64 -0.09 0.15 -0.04 1.64 1.02 1d2pA1 LEU 840 HG -0.08 0.01 -0.17 -0.04 1.64 1.35 1d2pA1 LEU 840 HD13 -0.09 0.03 -0.07 -0.04 0.93 0.76 1d2pA1 LEU 840 HD23 -0.54 -0.00 -0.09 -0.04 0.89 0.22 1d2pA1 TYR 841 H 0.20 0.71 0.39 -0.55 8.29 9.04 1d2pA1 TYR 841 HA -0.05 0.23 1.03 -0.75 4.56 5.01 1d2pA1 TYR 841 HB2 -0.02 0.02 -0.07 -0.04 3.06 2.95 1d2pA1 TYR 841 HB3 -0.03 -0.10 -0.30 -0.04 2.98 2.50 1d2pA1 TYR 841 HD2 -0.04 0.00 -0.78 -0.04 7.15 6.28 1d2pA1 TYR 841 HE2 -0.02 0.00 -0.18 -0.04 6.85 6.60 1d2pA1 GLN 842 H -0.05 0.51 0.21 -0.55 8.47 8.59 1d2pA1 GLN 842 HA -0.27 0.40 1.28 -0.75 4.36 5.02 1d2pA1 GLN 842 HB2 -0.39 0.01 -0.01 -0.04 2.15 1.72 1d2pA1 GLN 842 HB3 -0.21 0.00 -0.04 -0.04 2.02 1.73 1d2pA1 GLN 842 HG2 -0.05 -0.02 0.06 -0.04 2.40 2.35 1d2pA1 GLN 842 HG3 -0.09 -0.00 0.11 -0.04 2.39 2.36 1d2pA1 GLN 842 HE21 0.01 0.02 0.01 -0.04 6.97 6.96 1d2pA1 GLN 842 HE22 -0.04 0.02 0.01 -0.04 7.69 7.63 1d2pA1 ASP 843 H -0.18 0.83 0.34 -0.55 8.40 8.85 1d2pA1 ASP 843 HA -0.08 0.01 0.37 -0.75 4.63 4.18 1d2pA1 ASP 843 HB2 -0.10 0.24 -0.11 -0.04 2.71 2.70 1d2pA1 ASP 843 HB3 -0.06 0.01 0.25 -0.04 2.70 2.86 1d2pA1 GLY 844 H 0.02 0.05 -0.47 -0.55 8.43 7.48 1d2pA1 GLY 844 HA2 0.08 -0.02 0.15 -0.51 4.01 3.71 1d2pA1 GLY 844 HA3 0.03 0.18 0.57 -0.51 4.01 4.28 1d2pA1 LYS 845 H -0.01 0.33 -0.35 -0.55 8.42 7.84 1d2pA1 LYS 845 HA -0.01 0.20 0.93 -0.75 4.32 4.68 1d2pA1 LYS 845 HB2 -0.10 0.01 -0.07 -0.04 1.87 1.68 1d2pA1 LYS 845 HB3 -0.07 0.01 0.02 -0.04 1.79 1.71 1d2pA1 LYS 845 HG2 -0.04 0.12 -0.13 -0.04 1.46 1.37 1d2pA1 LYS 845 HG3 -0.04 -0.01 -0.05 -0.04 1.46 1.31 1d2pA1 LYS 845 HD2 -0.02 -0.02 -0.11 -0.04 1.69 1.51 1d2pA1 LYS 845 HD3 0.01 0.01 -0.77 -0.04 1.68 0.89 1d2pA1 LYS 845 HE2 -0.02 0.29 -0.04 -0.04 2.99 3.18 1d2pA1 LYS 845 HE3 -0.02 -0.05 -0.04 -0.04 2.99 2.84 1d2pA1 ALA 846 H -0.30 0.16 0.11 -0.55 8.40 7.82 1d2pA1 ALA 846 HA -1.69 0.08 0.48 -0.75 4.34 2.46 1d2pA1 ALA 846 HB3 -0.46 0.00 0.06 -0.04 1.41 0.97 1d2pA1 THR 847 H -0.43 0.64 0.46 -0.55 8.28 8.40 1d2pA1 THR 847 HA -0.16 0.15 0.58 -0.75 4.39 4.20 1d2pA1 THR 847 HB -0.13 0.02 0.10 -0.04 4.32 4.27 1d2pA1 THR 847 HG23 -0.09 0.05 -0.04 -0.04 1.22 1.09 1d2pA1 GLY 848 H -0.24 0.08 -0.08 -0.55 8.43 7.64 1d2pA1 GLY 848 HA2 -0.10 -0.00 0.23 -0.51 4.01 3.62 1d2pA1 GLY 848 HA3 -0.10 0.21 0.61 -0.51 4.01 4.22 1d2pA1 LYS 849 H -0.23 0.05 -0.27 -0.55 8.42 7.41 1d2pA1 LYS 849 HA -0.08 0.15 0.68 -0.75 4.32 4.32 1d2pA1 LYS 849 HB2 -0.83 -0.13 0.14 -0.04 1.87 1.02 1d2pA1 LYS 849 HB3 -0.52 0.07 0.05 -0.04 1.79 1.35 1d2pA1 LYS 849 HG2 -0.16 0.07 -0.13 -0.04 1.46 1.19 1d2pA1 LYS 849 HG3 -0.28 -0.04 -0.03 -0.04 1.46 1.06 1d2pA1 LYS 849 HD2 -0.12 0.05 -0.02 -0.04 1.69 1.55 1d2pA1 LYS 849 HD3 -0.29 -0.04 -0.02 -0.04 1.68 1.29 1d2pA1 LYS 849 HE2 0.00 -0.00 0.03 -0.04 2.99 2.98 1d2pA1 LYS 849 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.94 1d2pA1 THR 850 H 0.09 0.24 0.23 -0.55 8.28 8.29 1d2pA1 THR 850 HA 0.21 0.25 1.17 -0.75 4.39 5.27 1d2pA1 THR 850 HB 0.11 -0.00 0.08 -0.04 4.32 4.47 1d2pA1 THR 850 HG23 0.03 0.01 -0.27 -0.04 1.22 0.95 1d2pA1 ALA 851 H 0.21 0.52 0.34 -0.55 8.40 8.93 1d2pA1 ALA 851 HA -0.12 0.12 0.67 -0.75 4.34 4.26 1d2pA1 ALA 851 HB3 -0.35 0.02 -0.15 -0.04 1.41 0.89 1d2pA1 ILE 852 H -0.13 0.22 0.13 -0.55 8.25 7.92 1d2pA1 ILE 852 HA 0.01 0.25 1.04 -0.75 4.18 4.72 1d2pA1 ILE 852 HB -0.06 -0.01 0.16 -0.04 1.89 1.93 1d2pA1 ILE 852 HG12 -0.02 -0.07 -0.13 -0.04 1.49 1.23 1d2pA1 ILE 852 HG13 -0.02 0.02 -0.04 -0.04 1.21 1.14 1d2pA1 ILE 852 HG23 -0.04 -0.00 -0.16 -0.04 0.93 0.69 1d2pA1 ILE 852 HD13 0.02 0.02 -0.11 -0.04 0.88 0.76 1d2pA1 LEU 853 H 0.05 0.63 0.27 -0.55 8.37 8.78 1d2pA1 LEU 853 HA -0.10 0.14 0.81 -0.75 4.35 4.45 1d2pA1 LEU 853 HB2 0.32 -0.03 -0.01 -0.04 1.64 1.88 1d2pA1 LEU 853 HB3 0.28 -0.03 -0.11 -0.04 1.64 1.74 1d2pA1 LEU 853 HG 0.06 -0.00 -0.27 -0.04 1.64 1.38 1d2pA1 LEU 853 HD13 0.09 0.03 -0.31 -0.04 0.93 0.70 1d2pA1 LEU 853 HD23 -0.04 0.02 -0.53 -0.04 0.89 0.31 1d2pA1 ASN 854 H -0.51 0.19 0.24 -0.55 8.53 7.91 1d2pA1 ASN 854 HA -2.09 0.25 0.61 -0.75 4.76 2.78 1d2pA1 ASN 854 HB2 -0.46 0.05 0.27 -0.04 2.88 2.69 1d2pA1 ASN 854 HB3 -0.34 0.12 -0.05 -0.04 2.79 2.48 1d2pA1 ASN 854 HD21 -0.15 0.04 -0.05 -0.04 7.03 6.82 1d2pA1 ASN 854 HD22 -0.16 0.05 -0.17 -0.04 7.74 7.42 1d2pA1 GLU 855 H -0.70 0.33 0.19 -0.55 8.60 7.87 1d2pA1 GLU 855 HA -0.54 0.09 0.40 -0.75 4.29 3.48 1d2pA1 GLU 855 HB2 0.03 0.07 0.13 -0.04 2.09 2.28 1d2pA1 GLU 855 HB3 -0.13 0.01 0.12 -0.04 1.99 1.94 1d2pA1 GLU 855 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 1d2pA1 GLU 855 HG3 -0.04 0.01 -0.10 -0.04 2.34 2.16 1d2pA1 SER 856 H -0.30 0.06 -0.18 -0.55 8.46 7.50 1d2pA1 SER 856 HA -0.11 0.15 0.48 -0.75 4.49 4.26 1d2pA1 SER 856 HB2 -0.09 0.06 0.08 -0.04 3.95 3.95 1d2pA1 SER 856 HB3 -0.13 -0.00 0.10 -0.04 3.93 3.86 1d2pA1 ASN 857 H -0.25 0.05 -0.12 -0.55 8.53 7.66 1d2pA1 ASN 857 HA -0.08 0.26 0.90 -0.75 4.76 5.08 1d2pA1 ASN 857 HB2 -0.06 0.13 0.29 -0.04 2.88 3.19 1d2pA1 ASN 857 HB3 -0.09 -0.01 0.10 -0.04 2.79 2.75 1d2pA1 ASN 857 HD21 -0.14 0.40 0.30 -0.04 7.03 7.55 1d2pA1 ASN 857 HD22 -0.10 -0.02 0.12 -0.04 7.74 7.70 1d2pA1 ASN 858 H -0.17 0.27 -0.62 -0.55 8.53 7.46 1d2pA1 ASN 858 HA 0.01 0.07 0.26 -0.75 4.76 4.34 1d2pA1 ASN 858 HB2 0.01 0.17 -0.16 -0.04 2.88 2.86 1d2pA1 ASN 858 HB3 0.08 -0.04 0.15 -0.04 2.79 2.94 1d2pA1 ASN 858 HD21 0.03 -0.00 -0.02 -0.04 7.03 7.00 1d2pA1 ASN 858 HD22 0.06 -0.03 -0.06 -0.04 7.74 7.67 1d2pA1 TRP 859 H -0.38 0.39 -0.13 -0.55 7.97 7.30 1d2pA1 TRP 859 HA 0.02 -0.16 0.21 -0.75 4.62 3.93 1d2pA1 TRP 859 HB2 0.03 0.24 -0.05 -0.04 3.23 3.41 1d2pA1 TRP 859 HB3 0.01 -0.12 0.14 -0.04 3.23 3.22 1d2pA1 TRP 859 HD1 0.08 0.06 -0.33 -0.04 7.22 6.99 1d2pA1 TRP 859 HE1 0.07 0.02 -0.13 -0.04 10.20 10.12 1d2pA1 TRP 859 HE3 0.16 -0.06 -0.28 -0.04 7.59 7.36 1d2pA1 TRP 859 HZ2 -0.06 0.05 -0.09 -0.04 7.44 7.30 1d2pA1 TRP 859 HZ3 0.32 -0.05 -0.22 -0.04 7.13 7.14 1d2pA1 TRP 859 HH2 0.03 0.13 -0.38 -0.04 7.19 6.93 1d2pA1 THR 860 H 0.01 0.33 -0.24 -0.55 8.28 7.83 1d2pA1 THR 860 HA 0.02 0.27 0.94 -0.75 4.39 4.86 1d2pA1 THR 860 HB 0.04 0.04 -0.17 -0.04 4.32 4.20 1d2pA1 THR 860 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.14 1d2pA1 HIS 861 H -0.11 0.58 0.33 -0.55 8.41 8.67 1d2pA1 HIS 861 HA -0.25 0.14 0.64 -0.75 4.63 4.40 1d2pA1 HIS 861 HB2 -0.29 0.06 -0.29 -0.04 3.26 2.70 1d2pA1 HIS 861 HB3 -0.63 -0.08 -0.12 -0.04 3.20 2.33 1d2pA1 HIS 861 HD2 -0.21 0.06 0.12 -0.04 6.97 6.89 1d2pA1 HIS 861 HE1 -0.60 -0.02 -0.13 -0.04 7.75 6.96 1d2pA1 THR 862 H -1.08 0.22 0.18 -0.55 8.28 7.05 1d2pA1 THR 862 HA -0.38 0.38 1.28 -0.75 4.39 4.92 1d2pA1 THR 862 HB -0.29 -0.05 0.17 -0.04 4.32 4.11 1d2pA1 THR 862 HG23 -0.10 0.03 -0.15 -0.04 1.22 0.96 1d2pA1 TRP 863 H 0.04 0.39 0.30 -0.55 7.97 8.14 1d2pA1 TRP 863 HA -0.04 0.11 0.75 -0.75 4.62 4.69 1d2pA1 TRP 863 HB2 -0.05 -0.06 0.10 -0.04 3.23 3.18 1d2pA1 TRP 863 HB3 -0.02 0.09 0.05 -0.04 3.23 3.31 1d2pA1 TRP 863 HD1 0.14 0.04 -0.01 -0.04 7.22 7.35 1d2pA1 TRP 863 HE1 0.04 0.21 -0.26 -0.04 10.20 10.15 1d2pA1 TRP 863 HE3 -0.00 0.01 -0.10 -0.04 7.59 7.45 1d2pA1 TRP 863 HZ2 0.02 -0.01 -0.42 -0.04 7.44 6.99 1d2pA1 TRP 863 HZ3 0.05 -0.01 -0.25 -0.04 7.13 6.87 1d2pA1 TRP 863 HH2 0.06 -0.05 -0.34 -0.04 7.19 6.81 1d2pA1 THR 864 H 0.16 0.16 0.21 -0.55 8.28 8.26 1d2pA1 THR 864 HA 0.04 0.20 1.00 -0.75 4.39 4.88 1d2pA1 THR 864 HB 0.02 -0.06 0.09 -0.04 4.32 4.32 1d2pA1 THR 864 HG23 -0.01 0.03 -0.15 -0.04 1.22 1.05 1d2pA1 GLY 865 H 0.01 0.15 0.10 -0.55 8.43 8.15 1d2pA1 GLY 865 HA2 0.00 0.02 0.27 -0.51 4.01 3.79 1d2pA1 GLY 865 HA3 0.01 0.07 0.45 -0.51 4.01 4.03 1d2pA1 LEU 866 H -0.02 0.46 0.01 -0.55 8.37 8.27 1d2pA1 LEU 866 HA -0.01 0.13 0.73 -0.75 4.35 4.45 1d2pA1 LEU 866 HB2 -0.21 -0.05 -0.14 -0.04 1.64 1.20 1d2pA1 LEU 866 HB3 -0.40 0.02 -0.11 -0.04 1.64 1.12 1d2pA1 LEU 866 HG -0.08 0.04 -0.24 -0.04 1.64 1.32 1d2pA1 LEU 866 HD13 -0.44 -0.02 -0.28 -0.04 0.93 0.15 1d2pA1 LEU 866 HD23 -0.13 0.00 -0.27 -0.04 0.89 0.45 1d2pA1 ASP 867 H 0.09 0.13 0.17 -0.55 8.40 8.24 1d2pA1 ASP 867 HA 0.05 0.23 0.60 -0.75 4.63 4.75 1d2pA1 ASP 867 HB2 0.07 -0.06 0.08 -0.04 2.71 2.76 1d2pA1 ASP 867 HB3 0.04 0.10 0.15 -0.04 2.70 2.95 1d2pA1 GLU 868 H 0.06 0.51 0.27 -0.55 8.60 8.90 1d2pA1 GLU 868 HA 0.15 0.13 0.61 -0.75 4.29 4.43 1d2pA1 GLU 868 HB2 0.07 -0.00 0.04 -0.04 2.09 2.16 1d2pA1 GLU 868 HB3 0.10 -0.03 0.05 -0.04 1.99 2.07 1d2pA1 GLU 868 HG2 0.15 0.01 -0.10 -0.04 2.34 2.35 1d2pA1 GLU 868 HG3 0.10 0.09 -0.27 -0.04 2.34 2.22 1d2pA1 LYS 869 H 0.04 0.16 0.02 -0.55 8.42 8.09 1d2pA1 LYS 869 HA 0.01 0.17 0.99 -0.75 4.32 4.74 1d2pA1 LYS 869 HB2 0.02 -0.07 -0.06 -0.04 1.87 1.72 1d2pA1 LYS 869 HB3 0.01 0.09 -0.29 -0.04 1.79 1.55 1d2pA1 LYS 869 HG2 0.02 0.03 -0.49 -0.04 1.46 0.98 1d2pA1 LYS 869 HG3 0.04 -0.07 -0.45 -0.04 1.46 0.94 1d2pA1 LYS 869 HD2 0.03 -0.07 -0.12 -0.04 1.69 1.48 1d2pA1 LYS 869 HD3 0.02 0.06 -0.20 -0.04 1.68 1.52 1d2pA1 LYS 869 HE2 0.02 0.11 -0.12 -0.04 2.99 2.96 1d2pA1 LYS 869 HE3 0.03 -0.05 -0.10 -0.04 2.99 2.84 1d2pA1 ALA 870 H -0.01 0.82 0.19 -0.55 8.40 8.85 1d2pA1 ALA 870 HA -0.01 0.12 0.74 -0.75 4.34 4.43 1d2pA1 ALA 870 HB3 -0.03 0.00 -0.03 -0.04 1.41 1.31 1d2pA1 LYS 871 H -0.01 0.16 0.09 -0.55 8.42 8.10 1d2pA1 LYS 871 HA -0.01 0.05 0.35 -0.75 4.32 3.96 1d2pA1 LYS 871 HB2 -0.01 0.21 0.16 -0.04 1.87 2.18 1d2pA1 LYS 871 HB3 -0.01 -0.02 0.24 -0.04 1.79 1.96 1d2pA1 LYS 871 HG2 -0.01 0.02 -0.00 -0.04 1.46 1.43 1d2pA1 LYS 871 HG3 -0.01 0.03 0.04 -0.04 1.46 1.48 1d2pA1 LYS 871 HD2 -0.02 0.04 -0.04 -0.04 1.69 1.63 1d2pA1 LYS 871 HD3 -0.02 -0.21 -0.29 -0.04 1.68 1.12 1d2pA1 LYS 871 HE2 -0.02 0.02 -0.06 -0.04 2.99 2.89 1d2pA1 LYS 871 HE3 -0.03 0.02 -0.08 -0.04 2.99 2.87 1d2pA1 GLY 872 H -0.00 0.05 0.31 -0.55 8.43 8.24 1d2pA1 GLY 872 HA2 0.00 0.21 0.86 -0.51 4.01 4.58 1d2pA1 GLY 872 HA3 0.00 -0.02 0.30 -0.51 4.01 3.78 1d2pA1 GLN 873 H -0.01 0.25 0.24 -0.55 8.47 8.41 1d2pA1 GLN 873 HA 0.00 0.19 0.92 -0.75 4.36 4.71 1d2pA1 GLN 873 HB2 -0.01 0.07 0.06 -0.04 2.15 2.23 1d2pA1 GLN 873 HB3 -0.01 -0.01 0.06 -0.04 2.02 2.02 1d2pA1 GLN 873 HG2 -0.01 -0.14 0.14 -0.04 2.40 2.34 1d2pA1 GLN 873 HG3 -0.02 0.08 0.03 -0.04 2.39 2.44 1d2pA1 GLN 873 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 1d2pA1 GLN 873 HE22 -0.02 -0.04 -0.00 -0.04 7.69 7.59 1d2pA1 GLN 874 H 0.00 0.11 0.18 -0.55 8.47 8.21 1d2pA1 GLN 874 HA 0.01 0.21 0.84 -0.75 4.36 4.66 1d2pA1 GLN 874 HB2 0.02 0.13 0.10 -0.04 2.15 2.37 1d2pA1 GLN 874 HB3 0.03 -0.04 0.12 -0.04 2.02 2.08 1d2pA1 GLN 874 HG2 0.01 -0.09 0.19 -0.04 2.40 2.47 1d2pA1 GLN 874 HG3 0.00 0.02 0.08 -0.04 2.39 2.44 1d2pA1 GLN 874 HE21 0.03 -0.01 0.03 -0.04 6.97 6.99 1d2pA1 GLN 874 HE22 0.02 -0.02 0.04 -0.04 7.69 7.69 1d2pA1 VAL 875 H -0.03 0.37 0.13 -0.55 8.24 8.16 1d2pA1 VAL 875 HA -0.13 0.01 0.38 -0.75 4.13 3.63 1d2pA1 VAL 875 HB -0.21 0.10 -0.08 -0.04 2.12 1.89 1d2pA1 VAL 875 HG13 -0.60 0.00 -0.13 -0.04 0.97 0.20 1d2pA1 VAL 875 HG23 -0.08 -0.01 -0.22 -0.04 0.95 0.60 1d2pA1 LYS 876 H -0.23 0.09 0.22 -0.55 8.42 7.94 1d2pA1 LYS 876 HA -0.08 0.21 0.90 -0.75 4.32 4.60 1d2pA1 LYS 876 HB2 -0.05 0.10 0.04 -0.04 1.87 1.92 1d2pA1 LYS 876 HB3 -0.09 -0.13 0.16 -0.04 1.79 1.69 1d2pA1 LYS 876 HG2 -0.02 -0.01 -0.33 -0.04 1.46 1.06 1d2pA1 LYS 876 HG3 -0.01 0.07 0.03 -0.04 1.46 1.51 1d2pA1 LYS 876 HD2 -0.00 0.02 -0.08 -0.04 1.69 1.58 1d2pA1 LYS 876 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 1d2pA1 LYS 876 HE2 -0.01 0.05 -0.09 -0.04 2.99 2.89 1d2pA1 LYS 876 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.86 1d2pA1 TYR 877 H 0.07 0.23 0.17 -0.55 8.29 8.21 1d2pA1 TYR 877 HA 0.00 0.38 1.24 -0.75 4.56 5.43 1d2pA1 TYR 877 HB2 -0.02 -0.04 0.10 -0.04 3.06 3.06 1d2pA1 TYR 877 HB3 0.01 0.01 -0.03 -0.04 2.98 2.93 1d2pA1 TYR 877 HD2 -0.05 0.02 -0.16 -0.04 7.15 6.91 1d2pA1 TYR 877 HE2 -0.05 0.07 -0.14 -0.04 6.85 6.68 1d2pA1 THR 878 H 0.15 0.65 0.40 -0.55 8.28 8.92 1d2pA1 THR 878 HA 0.07 0.16 0.80 -0.75 4.39 4.67 1d2pA1 THR 878 HB -0.02 0.03 0.06 -0.04 4.32 4.36 1d2pA1 THR 878 HG23 0.02 -0.01 -0.22 -0.04 1.22 0.97 1d2pA1 VAL 879 H 0.02 0.17 0.11 -0.55 8.24 7.99 1d2pA1 VAL 879 HA 0.08 0.32 1.08 -0.75 4.13 4.86 1d2pA1 VAL 879 HB 0.09 -0.00 -0.19 -0.04 2.12 1.97 1d2pA1 VAL 879 HG13 0.30 0.01 -0.23 -0.04 0.97 1.01 1d2pA1 VAL 879 HG23 0.06 -0.01 -0.11 -0.04 0.95 0.85 1d2pA1 GLU 880 H 0.03 0.48 0.28 -0.55 8.60 8.84 1d2pA1 GLU 880 HA -0.13 0.17 0.87 -0.75 4.29 4.44 1d2pA1 GLU 880 HB2 -0.59 0.01 -0.10 -0.04 2.09 1.36 1d2pA1 GLU 880 HB3 -0.10 -0.02 -0.19 -0.04 1.99 1.65 1d2pA1 GLU 880 HG2 -0.33 -0.00 -0.11 -0.04 2.34 1.86 1d2pA1 GLU 880 HG3 -0.19 0.05 0.01 -0.04 2.34 2.16 1d2pA1 GLU 881 H -0.05 0.20 0.08 -0.55 8.60 8.29 1d2pA1 GLU 881 HA 0.03 0.09 0.74 -0.75 4.29 4.39 1d2pA1 GLU 881 HB2 -0.05 -0.05 -0.01 -0.04 2.09 1.94 1d2pA1 GLU 881 HB3 -0.03 0.01 0.08 -0.04 1.99 2.01 1d2pA1 GLU 881 HG2 0.01 0.30 -0.20 -0.04 2.34 2.40 1d2pA1 GLU 881 HG3 0.00 -0.07 -0.03 -0.04 2.34 2.20 1d2pA1 LEU 882 H 0.06 0.73 0.36 -0.55 8.37 8.97 1d2pA1 LEU 882 HA 0.04 0.09 0.53 -0.75 4.35 4.26 1d2pA1 LEU 882 HB2 0.06 -0.13 0.14 -0.04 1.64 1.67 1d2pA1 LEU 882 HB3 0.05 -0.00 -0.03 -0.04 1.64 1.62 1d2pA1 LEU 882 HG 0.09 0.02 -0.23 -0.04 1.64 1.47 1d2pA1 LEU 882 HD13 0.07 -0.01 -0.15 -0.04 0.93 0.79 1d2pA1 LEU 882 HD23 0.11 -0.00 -0.19 -0.04 0.89 0.76 1d2pA1 THR 883 H 0.06 0.04 0.18 -0.55 8.28 8.00 1d2pA1 THR 883 HA 0.05 0.03 0.39 -0.75 4.39 4.11 1d2pA1 THR 883 HB 0.07 0.12 -0.02 -0.04 4.32 4.45 1d2pA1 THR 883 HG23 0.06 0.01 0.06 -0.04 1.22 1.31 1d2pA1 LYS 884 H 0.05 0.12 0.19 -0.55 8.42 8.23 1d2pA1 LYS 884 HA 0.05 0.13 0.71 -0.75 4.32 4.45 1d2pA1 LYS 884 HB2 0.04 0.07 0.12 -0.04 1.87 2.05 1d2pA1 LYS 884 HB3 0.05 -0.05 0.14 -0.04 1.79 1.89 1d2pA1 LYS 884 HG2 0.06 -0.01 -0.13 -0.04 1.46 1.34 1d2pA1 LYS 884 HG3 0.04 0.03 0.03 -0.04 1.46 1.52 1d2pA1 LYS 884 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 1d2pA1 LYS 884 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.66 1d2pA1 LYS 884 HE2 0.03 -0.02 0.01 -0.04 2.99 2.96 1d2pA1 LYS 884 HE3 0.03 0.04 0.01 -0.04 2.99 3.03 1d2pA1 VAL 885 H 0.09 0.21 0.08 -0.55 8.24 8.07 1d2pA1 VAL 885 HA 0.10 0.16 0.99 -0.75 4.13 4.63 1d2pA1 VAL 885 HB 0.10 0.11 0.00 -0.04 2.12 2.29 1d2pA1 VAL 885 HG13 0.14 0.01 -0.16 -0.04 0.97 0.92 1d2pA1 VAL 885 HG23 0.11 -0.02 -0.04 -0.04 0.95 0.95 1d2pA1 LYS 886 H 0.12 0.15 0.14 -0.55 8.42 8.28 1d2pA1 LYS 886 HA 0.12 0.02 0.45 -0.75 4.32 4.16 1d2pA1 LYS 886 HB2 0.10 0.02 0.16 -0.04 1.87 2.11 1d2pA1 LYS 886 HB3 0.10 0.03 0.00 -0.04 1.79 1.88 1d2pA1 LYS 886 HG2 0.06 0.02 0.05 -0.04 1.46 1.55 1d2pA1 LYS 886 HG3 0.06 -0.01 0.05 -0.04 1.46 1.53 1d2pA1 LYS 886 HD2 0.08 -0.12 -0.12 -0.04 1.69 1.49 1d2pA1 LYS 886 HD3 0.06 0.04 0.07 -0.04 1.68 1.81 1d2pA1 LYS 886 HE2 0.04 -0.00 0.01 -0.04 2.99 3.00 1d2pA1 LYS 886 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.95 1d2pA1 GLY 887 H 0.11 0.13 0.19 -0.55 8.43 8.31 1d2pA1 GLY 887 HA2 0.03 -0.02 0.37 -0.51 4.01 3.87 1d2pA1 GLY 887 HA3 0.16 0.15 0.53 -0.51 4.01 4.34 1d2pA1 TYR 888 H 0.32 0.37 -0.25 -0.55 8.29 8.18 1d2pA1 TYR 888 HA 0.15 0.26 1.12 -0.75 4.56 5.33 1d2pA1 TYR 888 HB2 0.19 0.08 -0.09 -0.04 3.06 3.20 1d2pA1 TYR 888 HB3 0.16 -0.04 -0.22 -0.04 2.98 2.84 1d2pA1 TYR 888 HD2 0.25 0.08 -0.57 -0.04 7.15 6.87 1d2pA1 TYR 888 HE2 0.13 0.05 -0.28 -0.04 6.85 6.71 1d2pA1 THR 889 H 0.17 0.61 0.35 -0.55 8.28 8.86 1d2pA1 THR 889 HA 0.08 0.15 0.95 -0.75 4.39 4.81 1d2pA1 THR 889 HB 0.04 0.06 0.03 -0.04 4.32 4.41 1d2pA1 THR 889 HG23 0.03 -0.01 -0.05 -0.04 1.22 1.15 1d2pA1 THR 890 H 0.05 0.16 0.21 -0.55 8.28 8.14 1d2pA1 THR 890 HA 0.00 0.36 1.19 -0.75 4.39 5.18 1d2pA1 THR 890 HB -0.00 -0.02 0.07 -0.04 4.32 4.33 1d2pA1 THR 890 HG23 -0.08 0.00 -0.11 -0.04 1.22 0.99 1d2pA1 HIS 891 H -0.03 0.66 0.39 -0.55 8.41 8.88 1d2pA1 HIS 891 HA -0.03 0.09 0.74 -0.75 4.63 4.68 1d2pA1 HIS 891 HB2 -0.02 0.05 0.04 -0.04 3.26 3.29 1d2pA1 HIS 891 HB3 -0.03 0.02 0.03 -0.04 3.20 3.18 1d2pA1 HIS 891 HD2 -0.03 -0.00 -0.05 -0.04 6.97 6.85 1d2pA1 HIS 891 HE1 -0.01 -0.03 -0.17 -0.04 7.75 7.49 1d2pA1 VAL 892 H 0.06 0.20 0.19 -0.55 8.24 8.15 1d2pA1 VAL 892 HA -0.30 0.31 1.31 -0.75 4.13 4.69 1d2pA1 VAL 892 HB -0.04 -0.01 0.11 -0.04 2.12 2.14 1d2pA1 VAL 892 HG13 -0.06 0.00 -0.24 -0.04 0.97 0.63 1d2pA1 VAL 892 HG23 -0.08 0.01 -0.15 -0.04 0.95 0.68 1d2pA1 ASP 893 H -0.21 0.77 0.36 -0.55 8.40 8.77 1d2pA1 ASP 893 HA 0.04 0.11 0.91 -0.75 4.63 4.95 1d2pA1 ASP 893 HB2 -0.02 0.05 0.12 -0.04 2.71 2.81 1d2pA1 ASP 893 HB3 -0.07 0.03 0.37 -0.04 2.70 2.98 1d2pA1 ASN 894 H 0.02 0.24 0.14 -0.55 8.53 8.39 1d2pA1 ASN 894 HA 0.02 0.19 0.85 -0.75 4.76 5.07 1d2pA1 ASN 894 HB2 0.02 0.03 0.07 -0.04 2.88 2.96 1d2pA1 ASN 894 HB3 0.03 0.13 0.22 -0.04 2.79 3.13 1d2pA1 ASN 894 HD21 -0.02 0.05 -0.04 -0.04 7.03 6.97 1d2pA1 ASN 894 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 1d2pA1 ASN 895 H 0.03 0.07 -0.16 -0.55 8.53 7.93 1d2pA1 ASN 895 HA 0.03 0.08 0.37 -0.75 4.76 4.49 1d2pA1 ASN 895 HB2 0.03 0.01 0.07 -0.04 2.88 2.94 1d2pA1 ASN 895 HB3 0.03 0.03 -0.01 -0.04 2.79 2.80 1d2pA1 ASN 895 HD21 0.03 0.02 0.03 -0.04 7.03 7.07 1d2pA1 ASN 895 HD22 0.03 0.02 0.01 -0.04 7.74 7.77 1d2pA1 ASP 896 H 0.04 0.21 -0.28 -0.55 8.40 7.82 1d2pA1 ASP 896 HA 0.06 0.20 0.90 -0.75 4.63 5.03 1d2pA1 ASP 896 HB2 0.05 0.09 -0.15 -0.04 2.71 2.66 1d2pA1 ASP 896 HB3 0.05 0.04 0.05 -0.04 2.70 2.80 1d2pA1 MET 897 H 0.03 0.25 0.14 -0.55 8.47 8.34 1d2pA1 MET 897 HA 0.06 0.12 0.38 -0.75 4.52 4.32 1d2pA1 MET 897 HB2 -0.01 0.00 0.15 -0.04 2.15 2.26 1d2pA1 MET 897 HB3 0.05 0.06 0.15 -0.04 2.03 2.25 1d2pA1 MET 897 HG2 -0.16 -0.12 0.13 -0.04 2.63 2.44 1d2pA1 MET 897 HG3 -0.15 0.13 -0.04 -0.04 2.56 2.45 1d2pA1 MET 897 HE3 -0.22 0.02 -0.13 -0.04 2.10 1.73 1d2pA1 GLY 898 H 0.08 -0.06 -0.33 -0.55 8.43 7.58 1d2pA1 GLY 898 HA2 0.06 0.10 0.63 -0.51 4.01 4.28 1d2pA1 GLY 898 HA3 0.08 0.12 0.37 -0.51 4.01 4.07 1d2pA1 ASN 899 H 0.04 0.46 -0.41 -0.55 8.53 8.08 1d2pA1 ASN 899 HA 0.01 0.18 0.57 -0.75 4.76 4.77 1d2pA1 ASN 899 HB2 0.02 -0.02 -0.48 -0.04 2.88 2.36 1d2pA1 ASN 899 HB3 0.02 -0.08 -0.02 -0.04 2.79 2.67 1d2pA1 ASN 899 HD21 0.00 -0.01 -0.12 -0.04 7.03 6.86 1d2pA1 ASN 899 HD22 0.01 -0.05 -0.08 -0.04 7.74 7.58 1d2pA1 LEU 900 H 0.04 0.49 0.14 -0.55 8.37 8.50 1d2pA1 LEU 900 HA 0.01 0.16 0.67 -0.75 4.35 4.45 1d2pA1 LEU 900 HB2 0.07 0.02 0.13 -0.04 1.64 1.82 1d2pA1 LEU 900 HB3 0.05 -0.08 0.02 -0.04 1.64 1.58 1d2pA1 LEU 900 HG 0.07 0.05 0.09 -0.04 1.64 1.81 1d2pA1 LEU 900 HD13 0.16 -0.04 -0.18 -0.04 0.93 0.83 1d2pA1 LEU 900 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.78 1d2pA1 ILE 901 H -0.05 0.38 0.36 -0.55 8.25 8.39 1d2pA1 ILE 901 HA -0.07 0.31 1.16 -0.75 4.18 4.83 1d2pA1 ILE 901 HB -0.08 -0.11 0.18 -0.04 1.89 1.83 1d2pA1 ILE 901 HG12 -0.04 0.08 -0.20 -0.04 1.49 1.29 1d2pA1 ILE 901 HG13 -0.03 0.12 -0.45 -0.04 1.21 0.82 1d2pA1 ILE 901 HG23 -0.11 0.00 -0.22 -0.04 0.93 0.56 1d2pA1 ILE 901 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 1d2pA1 THR 902 H -0.13 0.67 0.31 -0.55 8.28 8.58 1d2pA1 THR 902 HA -0.21 0.15 1.00 -0.75 4.39 4.58 1d2pA1 THR 902 HB -0.17 0.00 0.14 -0.04 4.32 4.26 1d2pA1 THR 902 HG23 -0.19 -0.01 -0.20 -0.04 1.22 0.78 1d2pA1 THR 903 H -0.29 0.64 0.40 -0.55 8.28 8.49 1d2pA1 THR 903 HA -0.30 0.26 1.31 -0.75 4.39 4.90 1d2pA1 THR 903 HB -0.11 0.02 0.05 -0.04 4.32 4.24 1d2pA1 THR 903 HG23 -0.19 0.01 -0.03 -0.04 1.22 0.97 1d2pA1 ASN 904 H -0.31 0.71 0.37 -0.55 8.53 8.77 1d2pA1 ASN 904 HA -0.01 0.32 1.05 -0.75 4.76 5.36 1d2pA1 ASN 904 HB2 -0.85 -0.01 0.08 -0.04 2.88 2.05 1d2pA1 ASN 904 HB3 0.03 -0.01 -0.12 -0.04 2.79 2.65 1d2pA1 ASN 904 HD21 -0.12 -0.08 -0.13 -0.04 7.03 6.66 1d2pA1 ASN 904 HD22 -0.07 0.24 0.15 -0.04 7.74 8.02 1d2pA1 LYS 905 H 0.15 0.72 0.32 -0.55 8.42 9.06 1d2pA1 LYS 905 HA 0.20 0.28 1.04 -0.75 4.32 5.08 1d2pA1 LYS 905 HB2 0.08 -0.01 0.06 -0.04 1.87 1.96 1d2pA1 LYS 905 HB3 0.06 -0.07 0.07 -0.04 1.79 1.81 1d2pA1 LYS 905 HG2 0.07 0.13 0.12 -0.04 1.46 1.74 1d2pA1 LYS 905 HG3 0.05 -0.05 0.00 -0.04 1.46 1.42 1d2pA1 LYS 905 HD2 0.01 -0.05 -0.07 -0.04 1.69 1.54 1d2pA1 LYS 905 HD3 -0.01 0.04 -0.27 -0.04 1.68 1.41 1d2pA1 LYS 905 HE2 0.01 0.03 -0.02 -0.04 2.99 2.96 1d2pA1 LYS 905 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 1d2pA1 TYR 906 H 0.18 0.62 0.35 -0.55 8.29 8.89 1d2pA1 TYR 906 HA -0.79 0.12 0.63 -0.75 4.56 3.77 1d2pA1 TYR 906 HB2 -0.45 -0.06 0.12 -0.04 3.06 2.62 1d2pA1 TYR 906 HB3 -0.17 -0.04 0.32 -0.04 2.98 3.05 1d2pA1 TYR 906 HD2 -0.62 0.02 -0.05 -0.04 7.15 6.46 1d2pA1 TYR 906 HE2 -0.12 0.01 -0.04 -0.04 6.85 6.66 1d2pA1 THR 907 H -0.25 0.49 0.34 -0.55 8.28 8.31 1d2pA1 THR 907 HA -0.22 0.19 0.66 -0.75 4.39 4.27 1d2pA1 THR 907 HB -0.11 -0.02 0.05 -0.04 4.32 4.19 1d2pA1 THR 907 HG23 -0.06 -0.01 -0.08 -0.04 1.22 1.04