============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 12 0.840 20.139 36.526 10.796 -99.200 -91.000 HIS 16 0.900 10.136 29.698 10.482 -99.200 -91.000 TYR 18 0.840 6.278 25.358 7.261 -99.200 -91.000 TRP 23 1.040 4.523 11.457 18.542 -99.200 -91.000 TRP6 23 1.020 5.622 10.664 16.593 -99.200 -91.000 HIS 24 0.900 3.696 12.572 12.491 -99.200 -91.000 PHE 26 1.000 4.574 20.829 20.417 -99.200 -91.000 TYR 27 0.840 10.092 12.523 15.424 -99.200 -91.000 TYR 29 0.840 10.433 23.506 20.179 -99.200 -91.000 TYR 31 0.840 15.748 15.214 13.225 -99.200 -91.000 PHE 39 1.000 28.341 19.561 27.051 -99.200 -91.000 PHE 60 1.000 29.782 20.674 39.446 -99.200 -91.000 PHE 63 1.000 23.596 21.925 40.793 -99.200 -91.000 TYR 71 0.840 12.962 16.849 41.511 -99.200 -91.000 TRP 72 1.040 7.496 13.307 46.684 -99.200 -91.000 TRP6 72 1.020 8.960 12.870 48.505 -99.200 -91.000 TYR 94 0.840 11.033 19.377 23.248 -99.200 -91.000 TRP 101 1.040 20.713 15.077 15.938 -99.200 -91.000 TRP6 101 1.020 20.998 15.066 13.590 -99.200 -91.000 PHE 117 1.000 27.097 15.274 24.646 -99.200 -91.000 PHE 120 1.000 32.894 19.449 30.021 -99.200 -91.000 PHE 122 1.000 28.442 14.043 29.617 -99.200 -91.000 TRP 127 1.040 17.014 14.122 26.286 -99.200 -91.000 TRP6 127 1.020 16.510 16.162 27.325 -99.200 -91.000 PHE 130 1.000 10.986 13.083 36.024 -99.200 -91.000 PHE 136 1.000 7.347 25.589 32.802 -99.200 -91.000 PHE 144 1.000 13.851 34.003 36.538 -99.200 -91.000 TYR 164 0.840 16.444 49.089 67.540 -99.200 -91.000 PHE 173 1.000 10.542 41.747 59.818 -99.200 -91.000 TRP 178 1.040 8.181 48.512 52.098 -99.200 -91.000 TRP6 178 1.020 10.010 49.975 52.099 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pnmA1 SER 3 HA -0.03 -0.03 0.21 -0.75 4.49 3.90 1pnmA1 SER 3 HB2 -0.03 0.10 0.05 -0.04 3.95 4.04 1pnmA1 SER 3 HB3 -0.05 -0.11 -0.02 -0.04 3.93 3.71 1pnmA1 SER 4 H -0.05 0.14 0.13 -0.55 8.46 8.14 1pnmA1 SER 4 HA -0.07 0.10 0.58 -0.75 4.49 4.34 1pnmA1 SER 4 HB2 -0.03 0.02 0.01 -0.04 3.95 3.92 1pnmA1 SER 4 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 1pnmA1 SER 5 H -0.12 0.03 -0.06 -0.55 8.46 7.77 1pnmA1 SER 5 HA -0.31 0.11 0.53 -0.75 4.49 4.06 1pnmA1 SER 5 HB2 -0.02 0.05 0.06 -0.04 3.95 4.00 1pnmA1 SER 5 HB3 -0.04 -0.03 0.04 -0.04 3.93 3.86 1pnmA1 GLU 6 H -0.14 0.04 -0.42 -0.55 8.60 7.52 1pnmA1 GLU 6 HA -0.07 0.09 0.64 -0.75 4.29 4.20 1pnmA1 GLU 6 HB2 -0.05 -0.06 -0.01 -0.04 2.09 1.92 1pnmA1 GLU 6 HB3 -0.06 0.19 0.01 -0.04 1.99 2.10 1pnmA1 GLU 6 HG2 -0.02 -0.02 -0.43 -0.04 2.34 1.83 1pnmA1 GLU 6 HG3 -0.03 -0.01 -0.10 -0.04 2.34 2.16 1pnmA1 ILE 7 H -0.04 0.23 0.13 -0.55 8.25 8.02 1pnmA1 ILE 7 HA 0.01 0.29 0.96 -0.75 4.18 4.68 1pnmA1 ILE 7 HB -0.03 -0.02 0.15 -0.04 1.89 1.94 1pnmA1 ILE 7 HG12 0.06 0.08 -0.08 -0.04 1.49 1.51 1pnmA1 ILE 7 HG13 0.02 -0.02 -0.48 -0.04 1.21 0.69 1pnmA1 ILE 7 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 1pnmA1 ILE 7 HD13 -0.11 -0.02 -0.03 -0.04 0.88 0.68 1pnmA1 LYS 8 H 0.07 0.55 0.24 -0.55 8.42 8.72 1pnmA1 LYS 8 HA 0.03 0.12 0.83 -0.75 4.32 4.54 1pnmA1 LYS 8 HB2 0.00 -0.00 0.01 -0.04 1.87 1.84 1pnmA1 LYS 8 HB3 0.08 -0.03 0.14 -0.04 1.79 1.93 1pnmA1 LYS 8 HG2 0.02 0.02 -0.10 -0.04 1.46 1.37 1pnmA1 LYS 8 HG3 -0.03 0.01 -0.01 -0.04 1.46 1.39 1pnmA1 LYS 8 HD2 -0.19 -0.03 -0.12 -0.04 1.69 1.32 1pnmA1 LYS 8 HD3 -0.12 0.01 -0.11 -0.04 1.68 1.43 1pnmA1 LYS 8 HE2 -0.13 0.01 -0.04 -0.04 2.99 2.78 1pnmA1 LYS 8 HE3 -0.13 0.00 -0.04 -0.04 2.99 2.78 1pnmA1 ILE 9 H 0.05 0.21 0.15 -0.55 8.25 8.11 1pnmA1 ILE 9 HA 0.09 0.31 1.00 -0.75 4.18 4.83 1pnmA1 ILE 9 HB 0.06 -0.00 0.14 -0.04 1.89 2.04 1pnmA1 ILE 9 HG12 0.04 -0.00 -0.12 -0.04 1.49 1.36 1pnmA1 ILE 9 HG13 0.04 -0.06 -0.37 -0.04 1.21 0.77 1pnmA1 ILE 9 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.71 1pnmA1 ILE 9 HD13 0.10 0.00 -0.04 -0.04 0.88 0.91 1pnmA1 VAL 10 H 0.17 0.57 0.24 -0.55 8.24 8.68 1pnmA1 VAL 10 HA 0.05 0.15 0.86 -0.75 4.13 4.44 1pnmA1 VAL 10 HB 0.21 -0.02 0.13 -0.04 2.12 2.40 1pnmA1 VAL 10 HG13 0.02 0.01 -0.13 -0.04 0.97 0.83 1pnmA1 VAL 10 HG23 0.04 0.00 -0.13 -0.04 0.95 0.81 1pnmA1 ARG 11 H 0.03 0.20 0.14 -0.55 8.46 8.28 1pnmA1 ARG 11 HA 0.06 0.24 0.59 -0.75 4.34 4.48 1pnmA1 ARG 11 HB2 0.01 -0.02 0.04 -0.04 1.90 1.89 1pnmA1 ARG 11 HB3 0.01 0.01 -0.14 -0.04 1.80 1.63 1pnmA1 ARG 11 HG2 -0.01 0.10 -0.33 -0.04 1.67 1.40 1pnmA1 ARG 11 HG3 0.01 -0.10 -0.32 -0.04 1.67 1.21 1pnmA1 ARG 11 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.07 1pnmA1 ARG 11 HD3 -0.03 0.04 -0.04 -0.04 3.22 3.15 1pnmA1 ASP 12 H 0.09 0.42 0.07 -0.55 8.40 8.43 1pnmA1 ASP 12 HA 0.03 0.22 0.67 -0.75 4.63 4.80 1pnmA1 ASP 12 HB2 0.07 -0.09 0.18 -0.04 2.71 2.83 1pnmA1 ASP 12 HB3 0.10 0.13 0.06 -0.04 2.70 2.95 1pnmA1 GLU 13 H 0.01 0.18 0.14 -0.55 8.60 8.38 1pnmA1 GLU 13 HA -0.10 0.14 0.25 -0.75 4.29 3.83 1pnmA1 GLU 13 HB2 -0.32 0.05 0.06 -0.04 2.09 1.83 1pnmA1 GLU 13 HB3 -0.12 0.05 0.13 -0.04 1.99 2.00 1pnmA1 GLU 13 HG2 -0.05 0.04 0.05 -0.04 2.34 2.35 1pnmA1 GLU 13 HG3 -0.02 0.00 0.11 -0.04 2.34 2.39 1pnmA1 TYR 14 H 0.10 -0.04 -0.35 -0.55 8.29 7.44 1pnmA1 TYR 14 HA -0.00 0.24 0.86 -0.75 4.56 4.90 1pnmA1 TYR 14 HB2 0.00 -0.07 0.01 -0.04 3.06 2.96 1pnmA1 TYR 14 HB3 -0.00 0.05 0.12 -0.04 2.98 3.10 1pnmA1 TYR 14 HD2 0.00 -0.03 -0.01 -0.04 7.15 7.08 1pnmA1 TYR 14 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79 1pnmA1 GLY 15 H 0.02 0.62 -0.20 -0.55 8.43 8.32 1pnmA1 GLY 15 HA2 0.00 0.05 0.22 -0.51 4.01 3.77 1pnmA1 GLY 15 HA3 0.01 0.17 0.45 -0.51 4.01 4.14 1pnmA1 MET 16 H 0.08 -0.11 -0.28 -0.55 8.47 7.62 1pnmA1 MET 16 HA -0.02 0.18 0.37 -0.75 4.52 4.29 1pnmA1 MET 16 HB2 0.04 0.01 -0.00 -0.04 2.15 2.15 1pnmA1 MET 16 HB3 0.07 -0.13 0.06 -0.04 2.03 1.99 1pnmA1 MET 16 HG2 -0.18 0.18 -0.22 -0.04 2.63 2.37 1pnmA1 MET 16 HG3 -0.08 0.03 -0.00 -0.04 2.56 2.46 1pnmA1 MET 16 HE3 -0.21 0.00 -0.04 -0.04 2.10 1.82 1pnmA1 PRO 17 HA 0.01 0.18 0.56 -0.51 4.44 4.69 1pnmA1 PRO 17 HB2 -0.09 -0.01 -0.15 -0.04 2.28 1.98 1pnmA1 PRO 17 HB3 -0.06 0.04 -0.00 -0.04 2.02 1.96 1pnmA1 PRO 17 HG2 -0.16 -0.01 0.06 -0.04 2.03 1.88 1pnmA1 PRO 17 HG3 -0.09 0.04 0.05 -0.04 2.03 1.98 1pnmA1 PRO 17 HD2 -0.10 0.03 0.22 -0.04 3.68 3.79 1pnmA1 PRO 17 HD3 -0.06 0.36 0.33 -0.04 3.65 4.24 1pnmA1 HIS 18 H 0.09 0.53 0.27 -0.55 8.41 8.75 1pnmA1 HIS 18 HA -0.18 0.10 0.81 -0.75 4.63 4.61 1pnmA1 HIS 18 HB2 0.07 0.05 0.17 -0.04 3.26 3.51 1pnmA1 HIS 18 HB3 -0.24 -0.01 -0.03 -0.04 3.20 2.88 1pnmA1 HIS 18 HD2 -0.15 -0.00 0.00 -0.04 6.97 6.78 1pnmA1 HIS 18 HE1 -0.01 -0.06 -0.08 -0.04 7.75 7.55 1pnmA1 ILE 19 H -0.27 0.18 0.12 -0.55 8.25 7.73 1pnmA1 ILE 19 HA -0.05 0.29 1.01 -0.75 4.18 4.68 1pnmA1 ILE 19 HB -0.22 -0.02 0.07 -0.04 1.89 1.68 1pnmA1 ILE 19 HG12 -0.23 -0.00 -0.15 -0.04 1.49 1.06 1pnmA1 ILE 19 HG13 -0.16 -0.04 -0.18 -0.04 1.21 0.79 1pnmA1 ILE 19 HG23 -0.07 0.01 -0.10 -0.04 0.93 0.74 1pnmA1 ILE 19 HD13 -0.06 0.02 -0.33 -0.04 0.88 0.48 1pnmA1 TYR 20 H 0.10 0.66 0.29 -0.55 8.29 8.79 1pnmA1 TYR 20 HA -0.02 0.08 0.76 -0.75 4.56 4.64 1pnmA1 TYR 20 HB2 -0.01 -0.03 0.19 -0.04 3.06 3.16 1pnmA1 TYR 20 HB3 -0.01 0.01 0.06 -0.04 2.98 3.00 1pnmA1 TYR 20 HD2 -0.00 0.08 -0.08 -0.04 7.15 7.11 1pnmA1 TYR 20 HE2 -0.01 -0.00 -0.07 -0.04 6.85 6.72 1pnmA1 ALA 21 H 0.04 0.35 0.18 -0.55 8.40 8.41 1pnmA1 ALA 21 HA 0.04 0.30 0.59 -0.75 4.34 4.51 1pnmA1 ALA 21 HB3 0.05 -0.02 -0.14 -0.04 1.41 1.26 1pnmA1 ASN 22 H 0.04 0.21 0.19 -0.55 8.53 8.43 1pnmA1 ASN 22 HA 0.05 0.19 0.77 -0.75 4.76 5.02 1pnmA1 ASN 22 HB2 0.01 0.04 0.14 -0.04 2.88 3.03 1pnmA1 ASN 22 HB3 0.03 -0.04 0.06 -0.04 2.79 2.80 1pnmA1 ASN 22 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.89 1pnmA1 ASN 22 HD22 -0.02 0.39 0.11 -0.04 7.74 8.18 1pnmA1 ASP 23 H 0.17 0.08 0.10 -0.55 8.40 8.20 1pnmA1 ASP 23 HA 0.13 0.25 0.75 -0.75 4.63 5.00 1pnmA1 ASP 23 HB2 0.17 -0.07 0.19 -0.04 2.71 2.96 1pnmA1 ASP 23 HB3 0.14 0.17 -0.12 -0.04 2.70 2.86 1pnmA1 THR 24 H 0.18 0.21 0.16 -0.55 8.28 8.28 1pnmA1 THR 24 HA 0.25 0.14 0.41 -0.75 4.39 4.44 1pnmA1 THR 24 HB 0.20 -0.03 0.15 -0.04 4.32 4.60 1pnmA1 THR 24 HG23 0.24 0.05 -0.10 -0.04 1.22 1.37 1pnmA1 TRP 25 H 0.35 0.13 -0.01 -0.55 7.97 7.89 1pnmA1 TRP 25 HA 0.13 0.15 0.37 -0.75 4.62 4.52 1pnmA1 TRP 25 HB2 0.02 0.00 0.11 -0.04 3.23 3.33 1pnmA1 TRP 25 HB3 -0.10 0.01 0.05 -0.04 3.23 3.15 1pnmA1 TRP 25 HD1 0.06 -0.04 0.03 -0.04 7.22 7.22 1pnmA1 TRP 25 HE1 0.09 0.04 -0.20 -0.04 10.20 10.10 1pnmA1 TRP 25 HE3 -1.04 -0.05 -0.23 -0.04 7.59 6.23 1pnmA1 TRP 25 HZ2 0.15 0.03 -0.05 -0.04 7.44 7.53 1pnmA1 TRP 25 HZ3 -0.63 0.06 -0.06 -0.04 7.13 6.46 1pnmA1 TRP 25 HH2 -0.19 0.05 -0.05 -0.04 7.19 6.96 1pnmA1 HIS 26 H 0.30 0.03 -0.30 -0.55 8.41 7.89 1pnmA1 HIS 26 HA -0.14 0.11 0.40 -0.75 4.63 4.25 1pnmA1 HIS 26 HB2 0.11 -0.17 0.07 -0.04 3.26 3.23 1pnmA1 HIS 26 HB3 0.02 0.10 -0.09 -0.04 3.20 3.19 1pnmA1 HIS 26 HD2 -0.06 0.03 -0.07 -0.04 6.97 6.83 1pnmA1 HIS 26 HE1 0.11 -0.07 -0.02 -0.04 7.75 7.73 1pnmA1 LEU 27 H 0.12 0.55 -0.11 -0.55 8.37 8.39 1pnmA1 LEU 27 HA -0.08 0.05 0.41 -0.75 4.35 3.97 1pnmA1 LEU 27 HB2 -0.02 0.09 0.02 -0.04 1.64 1.69 1pnmA1 LEU 27 HB3 -0.09 0.02 0.15 -0.04 1.64 1.68 1pnmA1 LEU 27 HG -0.51 -0.04 -0.12 -0.04 1.64 0.93 1pnmA1 LEU 27 HD13 -0.16 0.01 -0.07 -0.04 0.93 0.67 1pnmA1 LEU 27 HD23 -0.15 0.00 -0.05 -0.04 0.89 0.65 1pnmA1 PHE 28 H 0.14 0.63 -0.05 -0.55 8.34 8.51 1pnmA1 PHE 28 HA 0.08 0.03 0.42 -0.75 4.62 4.40 1pnmA1 PHE 28 HB2 0.00 0.07 0.12 -0.04 3.15 3.31 1pnmA1 PHE 28 HB3 0.06 0.02 0.14 -0.04 3.06 3.23 1pnmA1 PHE 28 HD2 0.16 0.07 0.05 -0.04 7.28 7.52 1pnmA1 PHE 28 HE2 0.16 0.00 -0.01 -0.04 7.38 7.49 1pnmA1 PHE 28 HZ 0.07 0.03 -0.02 -0.04 7.32 7.36 1pnmA1 TYR 29 H -0.12 0.34 -0.43 -0.55 8.29 7.52 1pnmA1 TYR 29 HA -0.35 0.14 0.50 -0.75 4.56 4.09 1pnmA1 TYR 29 HB2 -1.24 0.10 0.15 -0.04 3.06 2.03 1pnmA1 TYR 29 HB3 -0.51 0.10 0.17 -0.04 2.98 2.70 1pnmA1 TYR 29 HD2 -0.69 0.02 -0.21 -0.04 7.15 6.23 1pnmA1 TYR 29 HE2 -0.10 0.01 -0.09 -0.04 6.85 6.62 1pnmA1 GLY 30 H 0.02 0.48 -0.17 -0.55 8.43 8.22 1pnmA1 GLY 30 HA2 0.06 0.03 0.35 -0.51 4.01 3.93 1pnmA1 GLY 30 HA3 -0.01 0.09 0.25 -0.51 4.01 3.83 1pnmA1 TYR 31 H -0.03 0.41 -0.15 -0.55 8.29 7.97 1pnmA1 TYR 31 HA -0.18 0.02 0.34 -0.75 4.56 3.99 1pnmA1 TYR 31 HB2 -0.24 0.04 0.09 -0.04 3.06 2.91 1pnmA1 TYR 31 HB3 -0.15 0.07 0.13 -0.04 2.98 2.99 1pnmA1 TYR 31 HD2 -0.02 -0.05 -0.01 -0.04 7.15 7.03 1pnmA1 TYR 31 HE2 0.11 -0.00 -0.03 -0.04 6.85 6.88 1pnmA1 GLY 32 H -0.38 0.61 -0.13 -0.55 8.43 7.99 1pnmA1 GLY 32 HA2 -1.08 -0.05 0.34 -0.51 4.01 2.71 1pnmA1 GLY 32 HA3 -0.64 0.19 0.33 -0.51 4.01 3.37 1pnmA1 TYR 33 H -0.14 0.56 -0.31 -0.55 8.29 7.86 1pnmA1 TYR 33 HA -0.18 0.09 0.44 -0.75 4.56 4.17 1pnmA1 TYR 33 HB2 -0.21 0.07 0.13 -0.04 3.06 3.00 1pnmA1 TYR 33 HB3 -0.11 0.10 0.16 -0.04 2.98 3.09 1pnmA1 TYR 33 HD2 -0.02 0.08 0.01 -0.04 7.15 7.17 1pnmA1 TYR 33 HE2 0.20 -0.01 -0.10 -0.04 6.85 6.90 1pnmA1 VAL 34 H -0.05 0.58 -0.01 -0.55 8.24 8.21 1pnmA1 VAL 34 HA -0.34 0.03 0.47 -0.75 4.13 3.54 1pnmA1 VAL 34 HB -0.13 -0.02 0.07 -0.04 2.12 2.00 1pnmA1 VAL 34 HG13 -0.03 0.02 -0.02 -0.04 0.97 0.90 1pnmA1 VAL 34 HG23 -0.05 0.05 0.05 -0.04 0.95 0.96 1pnmA1 VAL 35 H -0.16 0.55 -0.14 -0.55 8.24 7.94 1pnmA1 VAL 35 HA -0.09 -0.01 0.37 -0.75 4.13 3.65 1pnmA1 VAL 35 HB -0.31 0.14 0.10 -0.04 2.12 2.01 1pnmA1 VAL 35 HG13 -0.11 -0.02 -0.12 -0.04 0.97 0.68 1pnmA1 VAL 35 HG23 0.03 0.06 -0.01 -0.04 0.95 0.99 1pnmA1 ALA 36 H -0.30 0.50 -0.23 -0.55 8.40 7.82 1pnmA1 ALA 36 HA -0.12 -0.07 0.37 -0.75 4.34 3.76 1pnmA1 ALA 36 HB3 -0.06 0.02 0.13 -0.04 1.41 1.46 1pnmA1 GLN 37 H -0.64 0.33 -0.24 -0.55 8.47 7.37 1pnmA1 GLN 37 HA -0.97 0.05 0.57 -0.75 4.36 3.26 1pnmA1 GLN 37 HB2 -0.56 0.12 0.27 -0.04 2.15 1.94 1pnmA1 GLN 37 HB3 -0.55 -0.04 0.01 -0.04 2.02 1.40 1pnmA1 GLN 37 HG2 -2.64 -0.02 0.06 -0.04 2.40 -0.23 1pnmA1 GLN 37 HG3 -1.76 0.21 0.07 -0.04 2.39 0.86 1pnmA1 GLN 37 HE21 -0.39 -0.04 -0.02 -0.04 6.97 6.48 1pnmA1 GLN 37 HE22 -2.50 0.01 -0.01 -0.04 7.69 5.15 1pnmA1 ASP 38 H -0.24 0.61 0.03 -0.55 8.40 8.25 1pnmA1 ASP 38 HA -0.09 0.10 0.64 -0.75 4.63 4.53 1pnmA1 ASP 38 HB2 -0.09 0.03 0.12 -0.04 2.71 2.73 1pnmA1 ASP 38 HB3 -0.05 -0.06 -0.07 -0.04 2.70 2.48 1pnmA1 ARG 39 H -0.07 0.72 0.08 -0.55 8.46 8.64 1pnmA1 ARG 39 HA 0.04 0.11 0.80 -0.75 4.34 4.53 1pnmA1 ARG 39 HB2 -0.01 0.10 0.14 -0.04 1.90 2.09 1pnmA1 ARG 39 HB3 0.02 -0.15 0.20 -0.04 1.80 1.82 1pnmA1 ARG 39 HG2 -0.01 -0.00 -0.19 -0.04 1.67 1.42 1pnmA1 ARG 39 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.61 1pnmA1 ARG 39 HD2 0.02 -0.07 0.01 -0.04 3.22 3.14 1pnmA1 ARG 39 HD3 0.02 0.19 -0.05 -0.04 3.22 3.33 1pnmA1 LEU 40 H 0.09 0.35 -0.11 -0.55 8.37 8.15 1pnmA1 LEU 40 HA 0.11 0.05 0.33 -0.75 4.35 4.09 1pnmA1 LEU 40 HB2 0.16 0.39 0.21 -0.04 1.64 2.36 1pnmA1 LEU 40 HB3 0.31 -0.02 0.14 -0.04 1.64 2.03 1pnmA1 LEU 40 HG 0.50 -0.10 -0.18 -0.04 1.64 1.81 1pnmA1 LEU 40 HD13 0.16 -0.01 0.03 -0.04 0.93 1.07 1pnmA1 LEU 40 HD23 0.13 0.02 0.01 -0.04 0.89 1.01 1pnmA1 PHE 41 H 0.28 0.15 -0.06 -0.55 8.34 8.15 1pnmA1 PHE 41 HA -0.19 0.11 0.44 -0.75 4.62 4.23 1pnmA1 PHE 41 HB2 -0.31 0.01 0.06 -0.04 3.15 2.87 1pnmA1 PHE 41 HB3 -0.12 0.02 0.08 -0.04 3.06 2.99 1pnmA1 PHE 41 HD2 -1.20 0.02 -0.12 -0.04 7.28 5.94 1pnmA1 PHE 41 HE2 -0.49 0.07 -0.15 -0.04 7.38 6.77 1pnmA1 PHE 41 HZ -0.88 0.07 -0.09 -0.04 7.32 6.38 1pnmA1 GLN 42 H 0.10 0.11 -0.21 -0.55 8.47 7.93 1pnmA1 GLN 42 HA -0.09 0.04 0.32 -0.75 4.36 3.87 1pnmA1 GLN 42 HB2 0.04 0.00 0.08 -0.04 2.15 2.23 1pnmA1 GLN 42 HB3 0.04 0.09 0.11 -0.04 2.02 2.22 1pnmA1 GLN 42 HG2 0.02 0.02 -0.28 -0.04 2.40 2.11 1pnmA1 GLN 42 HG3 0.00 -0.02 -0.01 -0.04 2.39 2.32 1pnmA1 GLN 42 HE21 0.02 0.02 -0.02 -0.04 6.97 6.96 1pnmA1 GLN 42 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 1pnmA1 MET 43 H 0.06 0.63 -0.13 -0.55 8.47 8.48 1pnmA1 MET 43 HA 0.13 0.01 0.38 -0.75 4.52 4.29 1pnmA1 MET 43 HB2 0.08 0.12 0.05 -0.04 2.15 2.35 1pnmA1 MET 43 HB3 0.07 -0.06 -0.05 -0.04 2.03 1.95 1pnmA1 MET 43 HG2 0.02 0.16 0.07 -0.04 2.63 2.84 1pnmA1 MET 43 HG3 -0.07 -0.02 -0.10 -0.04 2.56 2.33 1pnmA1 MET 43 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.99 1pnmA1 GLU 44 H 0.18 0.57 -0.18 -0.55 8.60 8.63 1pnmA1 GLU 44 HA 0.35 0.02 0.43 -0.75 4.29 4.34 1pnmA1 GLU 44 HB2 0.49 0.05 0.11 -0.04 2.09 2.69 1pnmA1 GLU 44 HB3 0.06 0.10 0.17 -0.04 1.99 2.28 1pnmA1 GLU 44 HG2 0.83 0.01 -0.12 -0.04 2.34 3.01 1pnmA1 GLU 44 HG3 0.23 -0.02 -0.30 -0.04 2.34 2.21 1pnmA1 MET 45 H -0.25 0.61 -0.13 -0.55 8.47 8.15 1pnmA1 MET 45 HA -0.23 -0.00 0.43 -0.75 4.52 3.96 1pnmA1 MET 45 HB2 -0.39 0.11 0.12 -0.04 2.15 1.95 1pnmA1 MET 45 HB3 -0.31 -0.05 0.03 -0.04 2.03 1.67 1pnmA1 MET 45 HG2 -1.50 0.10 -0.02 -0.04 2.63 1.17 1pnmA1 MET 45 HG3 -0.71 -0.02 -0.04 -0.04 2.56 1.75 1pnmA1 MET 45 HE3 -0.36 -0.01 -0.03 -0.04 2.10 1.66 1pnmA1 ALA 46 H -0.04 0.58 -0.10 -0.55 8.40 8.29 1pnmA1 ALA 46 HA -0.03 0.00 0.42 -0.75 4.34 3.98 1pnmA1 ALA 46 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 1pnmA1 ARG 47 H 0.06 0.62 -0.22 -0.55 8.46 8.37 1pnmA1 ARG 47 HA -0.12 0.03 0.45 -0.75 4.34 3.95 1pnmA1 ARG 47 HB2 -0.53 0.00 0.08 -0.04 1.90 1.40 1pnmA1 ARG 47 HB3 -0.22 0.15 0.15 -0.04 1.80 1.83 1pnmA1 ARG 47 HG2 -0.29 -0.01 -0.34 -0.04 1.67 0.99 1pnmA1 ARG 47 HG3 -0.38 -0.05 -0.01 -0.04 1.67 1.19 1pnmA1 ARG 47 HD2 -0.53 -0.06 -0.05 -0.04 3.22 2.54 1pnmA1 ARG 47 HD3 -1.47 -0.06 -0.03 -0.04 3.22 1.62 1pnmA1 ARG 48 H -0.10 0.54 -0.15 -0.55 8.46 8.20 1pnmA1 ARG 48 HA -0.09 0.03 0.46 -0.75 4.34 3.99 1pnmA1 ARG 48 HB2 -0.15 0.12 0.02 -0.04 1.90 1.84 1pnmA1 ARG 48 HB3 -0.12 -0.17 -0.32 -0.04 1.80 1.14 1pnmA1 ARG 48 HG2 -0.14 -0.05 -0.05 -0.04 1.67 1.40 1pnmA1 ARG 48 HG3 -0.12 0.19 0.04 -0.04 1.67 1.73 1pnmA1 ARG 48 HD2 -0.25 0.01 -0.10 -0.04 3.22 2.83 1pnmA1 ARG 48 HD3 -0.28 0.02 -0.08 -0.04 3.22 2.84 1pnmA1 SER 49 H -0.04 0.56 -0.24 -0.55 8.46 8.19 1pnmA1 SER 49 HA 0.31 -0.05 0.48 -0.75 4.49 4.47 1pnmA1 SER 49 HB2 0.02 0.10 0.13 -0.04 3.95 4.15 1pnmA1 SER 49 HB3 0.18 -0.02 0.02 -0.04 3.93 4.07 1pnmA1 THR 50 H -0.05 0.49 -0.13 -0.55 8.28 8.05 1pnmA1 THR 50 HA -0.14 0.11 0.45 -0.75 4.39 4.06 1pnmA1 THR 50 HB -0.18 0.00 0.07 -0.04 4.32 4.17 1pnmA1 THR 50 HG23 -0.07 0.03 -0.01 -0.04 1.22 1.13 1pnmA1 GLN 51 H -0.08 0.14 -0.42 -0.55 8.47 7.56 1pnmA1 GLN 51 HA -0.09 0.19 0.78 -0.75 4.36 4.48 1pnmA1 GLN 51 HB2 -0.06 0.05 0.03 -0.04 2.15 2.13 1pnmA1 GLN 51 HB3 0.05 -0.05 0.04 -0.04 2.02 2.02 1pnmA1 GLN 51 HG2 -0.06 0.01 -0.09 -0.04 2.40 2.21 1pnmA1 GLN 51 HG3 -0.16 0.03 -0.22 -0.04 2.39 2.00 1pnmA1 GLN 51 HE21 -0.17 -0.13 -0.02 -0.04 6.97 6.60 1pnmA1 GLN 51 HE22 -0.26 0.06 -0.00 -0.04 7.69 7.45 1pnmA1 GLY 52 H -0.03 0.23 -0.22 -0.55 8.43 7.86 1pnmA1 GLY 52 HA2 -0.02 -0.03 0.36 -0.51 4.01 3.80 1pnmA1 GLY 52 HA3 -0.04 0.15 0.67 -0.51 4.01 4.28 1pnmA1 THR 53 H 0.01 0.82 0.21 -0.55 8.28 8.77 1pnmA1 THR 53 HA -0.01 0.23 0.97 -0.75 4.39 4.82 1pnmA1 THR 53 HB -0.07 -0.04 0.14 -0.04 4.32 4.31 1pnmA1 THR 53 HG23 -0.03 0.03 -0.22 -0.04 1.22 0.96 1pnmA1 VAL 54 H 0.07 0.20 -0.07 -0.55 8.24 7.89 1pnmA1 VAL 54 HA -0.21 0.14 0.45 -0.75 4.13 3.75 1pnmA1 VAL 54 HB 0.03 0.00 0.04 -0.04 2.12 2.15 1pnmA1 VAL 54 HG13 -0.92 0.01 -0.08 -0.04 0.97 -0.06 1pnmA1 VAL 54 HG23 -0.08 0.04 -0.13 -0.04 0.95 0.75 1pnmA1 ALA 55 H 0.08 0.17 -0.13 -0.55 8.40 7.97 1pnmA1 ALA 55 HA 0.10 0.12 0.31 -0.75 4.34 4.12 1pnmA1 ALA 55 HB3 0.10 -0.01 -0.17 -0.04 1.41 1.30 1pnmA1 GLU 56 H -0.04 0.14 -0.46 -0.55 8.60 7.70 1pnmA1 GLU 56 HA -0.02 0.04 0.32 -0.75 4.29 3.88 1pnmA1 GLU 56 HB2 -0.10 0.19 0.07 -0.04 2.09 2.21 1pnmA1 GLU 56 HB3 -0.09 0.06 -0.12 -0.04 1.99 1.80 1pnmA1 GLU 56 HG2 -0.03 0.01 0.02 -0.04 2.34 2.29 1pnmA1 GLU 56 HG3 -0.03 -0.06 0.00 -0.04 2.34 2.21 1pnmA1 VAL 57 H -0.18 0.16 -0.13 -0.55 8.24 7.54 1pnmA1 VAL 57 HA -0.07 0.19 0.73 -0.75 4.13 4.23 1pnmA1 VAL 57 HB -0.45 0.10 0.02 -0.04 2.12 1.75 1pnmA1 VAL 57 HG13 -0.65 -0.01 -0.07 -0.04 0.97 0.20 1pnmA1 VAL 57 HG23 -0.55 -0.00 -0.00 -0.04 0.95 0.36 1pnmA1 LEU 58 H -0.13 0.51 0.09 -0.55 8.37 8.29 1pnmA1 LEU 58 HA 0.05 0.27 0.88 -0.75 4.35 4.79 1pnmA1 LEU 58 HB2 -0.48 -0.03 -0.05 -0.04 1.64 1.04 1pnmA1 LEU 58 HB3 -0.11 -0.07 0.06 -0.04 1.64 1.47 1pnmA1 LEU 58 HG -0.31 -0.01 -0.06 -0.04 1.64 1.22 1pnmA1 LEU 58 HD13 -0.56 -0.03 -0.04 -0.04 0.93 0.26 1pnmA1 LEU 58 HD23 0.09 0.05 -0.12 -0.04 0.89 0.87 1pnmA1 GLY 59 H 0.05 0.74 0.07 -0.55 8.43 8.73 1pnmA1 GLY 59 HA2 0.07 0.11 0.33 -0.51 4.01 4.02 1pnmA1 GLY 59 HA3 0.11 0.19 0.81 -0.51 4.01 4.61 1pnmA1 LYS 60 H 0.07 0.24 0.18 -0.55 8.42 8.36 1pnmA1 LYS 60 HA 0.05 0.05 0.27 -0.75 4.32 3.94 1pnmA1 LYS 60 HB2 0.02 0.04 -0.05 -0.04 1.87 1.84 1pnmA1 LYS 60 HB3 0.02 0.01 0.08 -0.04 1.79 1.86 1pnmA1 LYS 60 HG2 0.03 0.03 0.09 -0.04 1.46 1.57 1pnmA1 LYS 60 HG3 0.04 0.02 0.13 -0.04 1.46 1.61 1pnmA1 LYS 60 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1pnmA1 LYS 60 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1pnmA1 LYS 60 HE2 0.02 0.00 0.03 -0.04 2.99 3.00 1pnmA1 LYS 60 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 1pnmA1 ASP 61 H 0.07 0.19 -0.24 -0.55 8.40 7.87 1pnmA1 ASP 61 HA -0.11 0.08 0.48 -0.75 4.63 4.33 1pnmA1 ASP 61 HB2 -0.07 0.08 -0.04 -0.04 2.71 2.63 1pnmA1 ASP 61 HB3 -0.35 0.02 0.01 -0.04 2.70 2.34 1pnmA1 PHE 62 H 0.24 0.50 -0.22 -0.55 8.34 8.31 1pnmA1 PHE 62 HA 0.06 0.13 0.72 -0.75 4.62 4.78 1pnmA1 PHE 62 HB2 0.02 0.13 -0.15 -0.04 3.15 3.10 1pnmA1 PHE 62 HB3 0.07 -0.14 0.04 -0.04 3.06 2.99 1pnmA1 PHE 62 HD2 -0.18 0.02 -0.14 -0.04 7.28 6.94 1pnmA1 PHE 62 HE2 -0.17 0.05 -0.08 -0.04 7.38 7.14 1pnmA1 PHE 62 HZ -0.08 0.03 -0.07 -0.04 7.32 7.16 1pnmA1 VAL 63 H 0.08 0.42 -0.21 -0.55 8.24 7.98 1pnmA1 VAL 63 HA 0.09 0.03 0.40 -0.75 4.13 3.90 1pnmA1 VAL 63 HB 0.03 0.08 0.15 -0.04 2.12 2.34 1pnmA1 VAL 63 HG13 0.03 0.01 -0.10 -0.04 0.97 0.87 1pnmA1 VAL 63 HG23 0.05 0.01 0.02 -0.04 0.95 0.99 1pnmA1 LYS 64 H 0.03 0.21 -0.11 -0.55 8.42 7.99 1pnmA1 LYS 64 HA 0.02 0.07 0.45 -0.75 4.32 4.11 1pnmA1 LYS 64 HB2 0.01 0.03 0.09 -0.04 1.87 1.95 1pnmA1 LYS 64 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 1pnmA1 LYS 64 HG2 0.03 0.03 -0.22 -0.04 1.46 1.26 1pnmA1 LYS 64 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.41 1pnmA1 LYS 64 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.65 1pnmA1 LYS 64 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 1pnmA1 LYS 64 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1pnmA1 LYS 64 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 1pnmA1 PHE 65 H 0.17 0.10 -0.25 -0.55 8.34 7.81 1pnmA1 PHE 65 HA 0.01 0.06 0.38 -0.75 4.62 4.31 1pnmA1 PHE 65 HB2 0.02 0.02 0.10 -0.04 3.15 3.25 1pnmA1 PHE 65 HB3 0.15 0.06 0.14 -0.04 3.06 3.37 1pnmA1 PHE 65 HD2 0.07 -0.04 -0.05 -0.04 7.28 7.22 1pnmA1 PHE 65 HE2 -0.01 -0.01 0.03 -0.04 7.38 7.35 1pnmA1 PHE 65 HZ -0.02 0.04 0.04 -0.04 7.32 7.34 1pnmA1 ASP 66 H 0.24 0.58 -0.07 -0.55 8.40 8.60 1pnmA1 ASP 66 HA -0.06 -0.05 0.48 -0.75 4.63 4.25 1pnmA1 ASP 66 HB2 0.09 0.07 0.19 -0.04 2.71 3.02 1pnmA1 ASP 66 HB3 0.04 0.15 0.04 -0.04 2.70 2.88 1pnmA1 LYS 67 H 0.01 0.60 -0.02 -0.55 8.42 8.46 1pnmA1 LYS 67 HA -0.02 0.01 0.41 -0.75 4.32 3.98 1pnmA1 LYS 67 HB2 -0.01 0.08 0.13 -0.04 1.87 2.03 1pnmA1 LYS 67 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.73 1pnmA1 LYS 67 HG2 0.01 -0.04 0.07 -0.04 1.46 1.45 1pnmA1 LYS 67 HG3 0.01 0.04 -0.01 -0.04 1.46 1.47 1pnmA1 LYS 67 HD2 0.00 0.01 -0.00 -0.04 1.69 1.65 1pnmA1 LYS 67 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1pnmA1 LYS 67 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 1pnmA1 LYS 67 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1pnmA1 ASP 68 H -0.07 0.61 -0.08 -0.55 8.40 8.31 1pnmA1 ASP 68 HA -0.04 -0.02 0.47 -0.75 4.63 4.28 1pnmA1 ASP 68 HB2 -0.13 0.10 0.17 -0.04 2.71 2.80 1pnmA1 ASP 68 HB3 -0.08 -0.03 0.02 -0.04 2.70 2.58 1pnmA1 ILE 69 H -0.33 0.56 -0.03 -0.55 8.25 7.90 1pnmA1 ILE 69 HA -0.18 0.02 0.47 -0.75 4.18 3.73 1pnmA1 ILE 69 HB -0.32 0.01 0.18 -0.04 1.89 1.72 1pnmA1 ILE 69 HG12 -1.05 0.09 0.10 -0.04 1.49 0.59 1pnmA1 ILE 69 HG13 -1.03 0.01 0.08 -0.04 1.21 0.23 1pnmA1 ILE 69 HG23 -0.17 -0.01 -0.34 -0.04 0.93 0.36 1pnmA1 ILE 69 HD13 -0.27 -0.02 0.01 -0.04 0.88 0.56 1pnmA1 ARG 70 H -0.03 0.52 -0.02 -0.55 8.46 8.37 1pnmA1 ARG 70 HA 0.24 0.01 0.39 -0.75 4.34 4.23 1pnmA1 ARG 70 HB2 -0.00 0.02 0.19 -0.04 1.90 2.07 1pnmA1 ARG 70 HB3 -0.02 -0.09 0.10 -0.04 1.80 1.75 1pnmA1 ARG 70 HG2 0.10 0.07 0.09 -0.04 1.67 1.89 1pnmA1 ARG 70 HG3 0.00 0.20 0.20 -0.04 1.67 2.04 1pnmA1 ARG 70 HD2 -0.02 -0.08 0.04 -0.04 3.22 3.12 1pnmA1 ARG 70 HD3 -0.02 -0.09 0.07 -0.04 3.22 3.13 1pnmA1 ARG 71 H 0.01 0.52 -0.12 -0.55 8.46 8.33 1pnmA1 ARG 71 HA 0.05 -0.02 0.38 -0.75 4.34 4.00 1pnmA1 ARG 71 HB2 0.01 0.16 0.11 -0.04 1.90 2.14 1pnmA1 ARG 71 HB3 0.03 -0.08 0.01 -0.04 1.80 1.72 1pnmA1 ARG 71 HG2 0.03 -0.08 0.07 -0.04 1.67 1.65 1pnmA1 ARG 71 HG3 0.01 0.12 0.08 -0.04 1.67 1.83 1pnmA1 ARG 71 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 1pnmA1 ARG 71 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 1pnmA1 ASN 72 H 0.08 0.49 -0.33 -0.55 8.53 8.22 1pnmA1 ASN 72 HA 0.08 0.02 0.68 -0.75 4.76 4.78 1pnmA1 ASN 72 HB2 0.00 0.08 0.11 -0.04 2.88 3.03 1pnmA1 ASN 72 HB3 0.01 0.08 0.15 -0.04 2.79 2.99 1pnmA1 ASN 72 HD21 -0.02 -0.02 0.09 -0.04 7.03 7.03 1pnmA1 ASN 72 HD22 -0.04 0.02 0.06 -0.04 7.74 7.75 1pnmA1 TYR 73 H 0.24 0.49 -0.11 -0.55 8.29 8.36 1pnmA1 TYR 73 HA 0.11 0.07 0.55 -0.75 4.56 4.54 1pnmA1 TYR 73 HB2 0.07 -0.15 0.10 -0.04 3.06 3.03 1pnmA1 TYR 73 HB3 0.02 0.14 -0.29 -0.04 2.98 2.80 1pnmA1 TYR 73 HD2 0.03 0.05 -0.09 -0.04 7.15 7.10 1pnmA1 TYR 73 HE2 0.07 -0.04 -0.07 -0.04 6.85 6.78 1pnmA1 TRP 74 H 0.26 0.16 0.06 -0.55 7.97 7.91 1pnmA1 TRP 74 HA -0.23 0.26 0.84 -0.75 4.62 4.73 1pnmA1 TRP 74 HB2 -0.04 0.11 -0.04 -0.04 3.23 3.22 1pnmA1 TRP 74 HB3 -0.02 -0.10 0.19 -0.04 3.23 3.26 1pnmA1 TRP 74 HD1 -0.03 -0.20 -0.01 -0.04 7.22 6.94 1pnmA1 TRP 74 HE1 -0.04 0.01 -0.01 -0.04 10.20 10.12 1pnmA1 TRP 74 HE3 -0.07 0.16 -0.02 -0.04 7.59 7.61 1pnmA1 TRP 74 HZ2 -0.04 -0.02 0.01 -0.04 7.44 7.35 1pnmA1 TRP 74 HZ3 -0.05 0.05 0.02 -0.04 7.13 7.11 1pnmA1 TRP 74 HH2 -0.04 -0.00 0.01 -0.04 7.19 7.12 1pnmA1 PRO 75 HA 0.13 0.07 0.32 -0.51 4.44 4.45 1pnmA1 PRO 75 HB2 -0.29 0.01 0.04 -0.04 2.28 1.99 1pnmA1 PRO 75 HB3 -0.02 0.09 0.09 -0.04 2.02 2.14 1pnmA1 PRO 75 HG2 -0.56 0.00 0.11 -0.04 2.03 1.54 1pnmA1 PRO 75 HG3 -0.49 0.16 0.08 -0.04 2.03 1.73 1pnmA1 PRO 75 HD2 -0.86 0.17 0.25 -0.04 3.68 3.19 1pnmA1 PRO 75 HD3 -1.28 0.31 -0.09 -0.04 3.65 2.55 1pnmA1 ASP 76 H -0.43 0.20 -0.11 -0.55 8.40 7.50 1pnmA1 ASP 76 HA -0.08 0.03 0.40 -0.75 4.63 4.22 1pnmA1 ASP 76 HB2 -0.07 0.03 0.06 -0.04 2.71 2.69 1pnmA1 ASP 76 HB3 0.06 0.03 0.03 -0.04 2.70 2.78 1pnmA1 ALA 77 H 0.31 0.31 -0.20 -0.55 8.40 8.28 1pnmA1 ALA 77 HA 0.17 0.04 0.40 -0.75 4.34 4.20 1pnmA1 ALA 77 HB3 0.23 0.05 0.09 -0.04 1.41 1.74 1pnmA1 ILE 78 H 0.19 0.37 -0.22 -0.55 8.25 8.04 1pnmA1 ILE 78 HA 0.15 0.06 0.57 -0.75 4.18 4.21 1pnmA1 ILE 78 HB 0.46 0.19 0.18 -0.04 1.89 2.67 1pnmA1 ILE 78 HG12 0.27 0.06 -0.03 -0.04 1.49 1.74 1pnmA1 ILE 78 HG13 0.31 0.02 -0.04 -0.04 1.21 1.46 1pnmA1 ILE 78 HG23 0.15 -0.02 -0.07 -0.04 0.93 0.95 1pnmA1 ILE 78 HD13 0.14 0.00 -0.05 -0.04 0.88 0.93 1pnmA1 ARG 79 H 0.12 0.49 0.03 -0.55 8.46 8.55 1pnmA1 ARG 79 HA 0.12 -0.01 0.40 -0.75 4.34 4.10 1pnmA1 ARG 79 HB2 -0.03 0.12 0.18 -0.04 1.90 2.14 1pnmA1 ARG 79 HB3 -0.03 -0.01 0.04 -0.04 1.80 1.76 1pnmA1 ARG 79 HG2 -0.16 -0.07 0.03 -0.04 1.67 1.42 1pnmA1 ARG 79 HG3 -0.21 0.11 0.02 -0.04 1.67 1.55 1pnmA1 ARG 79 HD2 -0.22 -0.01 -0.05 -0.04 3.22 2.90 1pnmA1 ARG 79 HD3 -0.20 -0.00 -0.01 -0.04 3.22 2.97 1pnmA1 ALA 80 H 0.07 0.46 -0.14 -0.55 8.40 8.24 1pnmA1 ALA 80 HA 0.04 0.02 0.39 -0.75 4.34 4.03 1pnmA1 ALA 80 HB3 0.06 0.04 0.07 -0.04 1.41 1.53 1pnmA1 GLN 81 H 0.08 0.33 -0.35 -0.55 8.47 7.98 1pnmA1 GLN 81 HA 0.04 0.07 0.51 -0.75 4.36 4.23 1pnmA1 GLN 81 HB2 0.07 0.11 0.12 -0.04 2.15 2.41 1pnmA1 GLN 81 HB3 0.05 -0.06 0.05 -0.04 2.02 2.02 1pnmA1 GLN 81 HG2 0.05 -0.05 0.03 -0.04 2.40 2.39 1pnmA1 GLN 81 HG3 0.08 0.30 0.15 -0.04 2.39 2.88 1pnmA1 GLN 81 HE21 0.09 -0.05 -0.06 -0.04 6.97 6.91 1pnmA1 GLN 81 HE22 0.10 0.17 -0.10 -0.04 7.69 7.81 1pnmA1 ILE 82 H 0.08 0.36 -0.21 -0.55 8.25 7.93 1pnmA1 ILE 82 HA 0.04 0.01 0.46 -0.75 4.18 3.94 1pnmA1 ILE 82 HB 0.09 0.10 0.17 -0.04 1.89 2.21 1pnmA1 ILE 82 HG12 0.06 -0.04 -0.04 -0.04 1.49 1.44 1pnmA1 ILE 82 HG13 0.12 0.32 0.04 -0.04 1.21 1.64 1pnmA1 ILE 82 HG23 0.07 -0.04 -0.10 -0.04 0.93 0.82 1pnmA1 ILE 82 HD13 0.18 -0.04 -0.15 -0.04 0.88 0.83 1pnmA1 ALA 83 H 0.05 0.63 0.01 -0.55 8.40 8.54 1pnmA1 ALA 83 HA 0.03 -0.01 0.35 -0.75 4.34 3.96 1pnmA1 ALA 83 HB3 0.02 0.00 0.09 -0.04 1.41 1.49 1pnmA1 ALA 84 H 0.03 0.28 -0.47 -0.55 8.40 7.70 1pnmA1 ALA 84 HA 0.02 0.06 0.50 -0.75 4.34 4.16 1pnmA1 ALA 84 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 1pnmA1 LEU 85 H 0.02 0.52 -0.34 -0.55 8.37 8.02 1pnmA1 LEU 85 HA 0.01 -0.00 0.54 -0.75 4.35 4.15 1pnmA1 LEU 85 HB2 0.02 0.10 0.07 -0.04 1.64 1.79 1pnmA1 LEU 85 HB3 0.01 -0.18 0.04 -0.04 1.64 1.47 1pnmA1 LEU 85 HG 0.02 0.27 0.15 -0.04 1.64 2.04 1pnmA1 LEU 85 HD13 -0.00 -0.04 -0.09 -0.04 0.93 0.76 1pnmA1 LEU 85 HD23 -0.01 -0.03 0.00 -0.04 0.89 0.81 1pnmA1 SER 86 H 0.01 0.04 0.23 -0.55 8.46 8.20 1pnmA1 SER 86 HA 0.02 0.23 0.54 -0.75 4.49 4.53 1pnmA1 SER 86 HB2 0.01 0.06 0.17 -0.04 3.95 4.16 1pnmA1 SER 86 HB3 0.01 0.12 0.19 -0.04 3.93 4.21 1pnmA1 PRO 87 HA 0.03 0.11 0.39 -0.51 4.44 4.46 1pnmA1 PRO 87 HB2 0.02 0.00 0.06 -0.04 2.28 2.32 1pnmA1 PRO 87 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 1pnmA1 PRO 87 HG2 0.01 0.06 0.11 -0.04 2.03 2.17 1pnmA1 PRO 87 HG3 0.01 0.13 0.11 -0.04 2.03 2.24 1pnmA1 PRO 87 HD2 0.02 0.06 0.23 -0.04 3.68 3.95 1pnmA1 PRO 87 HD3 0.02 0.25 0.29 -0.04 3.65 4.16 1pnmA1 GLU 88 H 0.03 0.15 -0.12 -0.55 8.60 8.11 1pnmA1 GLU 88 HA 0.06 0.06 0.47 -0.75 4.29 4.13 1pnmA1 GLU 88 HB2 0.04 0.04 0.11 -0.04 2.09 2.24 1pnmA1 GLU 88 HB3 0.03 0.00 0.08 -0.04 1.99 2.06 1pnmA1 GLU 88 HG2 0.07 -0.08 0.06 -0.04 2.34 2.35 1pnmA1 GLU 88 HG3 0.05 0.05 0.02 -0.04 2.34 2.42 1pnmA1 ASP 89 H 0.01 0.07 -0.15 -0.55 8.40 7.79 1pnmA1 ASP 89 HA -0.03 0.07 0.49 -0.75 4.63 4.40 1pnmA1 ASP 89 HB2 -0.00 -0.04 0.20 -0.04 2.71 2.83 1pnmA1 ASP 89 HB3 -0.02 0.07 0.05 -0.04 2.70 2.75 1pnmA1 MET 90 H 0.02 0.82 -0.08 -0.55 8.47 8.69 1pnmA1 MET 90 HA 0.02 0.00 0.40 -0.75 4.52 4.20 1pnmA1 MET 90 HB2 0.03 0.14 -0.12 -0.04 2.15 2.16 1pnmA1 MET 90 HB3 0.04 0.01 0.00 -0.04 2.03 2.05 1pnmA1 MET 90 HG2 0.05 0.09 -0.06 -0.04 2.63 2.66 1pnmA1 MET 90 HG3 0.07 -0.08 -0.12 -0.04 2.56 2.39 1pnmA1 MET 90 HE3 0.07 -0.02 -0.03 -0.04 2.10 2.09 1pnmA1 SER 91 H 0.07 0.45 -0.34 -0.55 8.46 8.09 1pnmA1 SER 91 HA 0.27 -0.01 0.41 -0.75 4.49 4.40 1pnmA1 SER 91 HB2 0.12 0.33 0.21 -0.04 3.95 4.57 1pnmA1 SER 91 HB3 0.24 -0.18 -0.09 -0.04 3.93 3.86 1pnmA1 ILE 92 H -0.03 0.41 -0.18 -0.55 8.25 7.91 1pnmA1 ILE 92 HA -0.35 -0.00 0.41 -0.75 4.18 3.48 1pnmA1 ILE 92 HB -0.27 0.17 0.15 -0.04 1.89 1.90 1pnmA1 ILE 92 HG12 -0.45 -0.07 0.05 -0.04 1.49 0.99 1pnmA1 ILE 92 HG13 -0.12 0.12 0.15 -0.04 1.21 1.31 1pnmA1 ILE 92 HG23 -1.06 -0.00 -0.08 -0.04 0.93 -0.25 1pnmA1 ILE 92 HD13 -0.16 -0.00 0.03 -0.04 0.88 0.70 1pnmA1 LEU 93 H -0.06 0.32 -0.16 -0.55 8.37 7.93 1pnmA1 LEU 93 HA -0.06 0.06 0.46 -0.75 4.35 4.06 1pnmA1 LEU 93 HB2 0.02 0.14 0.11 -0.04 1.64 1.86 1pnmA1 LEU 93 HB3 0.01 -0.09 0.05 -0.04 1.64 1.57 1pnmA1 LEU 93 HG -0.07 0.09 0.03 -0.04 1.64 1.65 1pnmA1 LEU 93 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.87 1pnmA1 LEU 93 HD23 -0.15 -0.01 -0.07 -0.04 0.89 0.62 1pnmA1 GLN 94 H 0.11 0.54 -0.03 -0.55 8.47 8.55 1pnmA1 GLN 94 HA 0.18 0.02 0.53 -0.75 4.36 4.33 1pnmA1 GLN 94 HB2 0.17 0.10 0.09 -0.04 2.15 2.46 1pnmA1 GLN 94 HB3 0.35 -0.02 0.09 -0.04 2.02 2.40 1pnmA1 GLN 94 HG2 0.19 0.02 -0.01 -0.04 2.40 2.56 1pnmA1 GLN 94 HG3 0.41 -0.01 -0.05 -0.04 2.39 2.69 1pnmA1 GLN 94 HE21 0.17 0.02 0.05 -0.04 6.97 7.16 1pnmA1 GLN 94 HE22 0.24 -0.05 0.06 -0.04 7.69 7.90 1pnmA1 GLY 95 H 0.18 0.87 0.02 -0.55 8.43 8.95 1pnmA1 GLY 95 HA2 -1.02 -0.02 0.33 -0.51 4.01 2.79 1pnmA1 GLY 95 HA3 -0.18 0.09 0.29 -0.51 4.01 3.70 1pnmA1 TYR 96 H 0.15 0.50 -0.21 -0.55 8.29 8.18 1pnmA1 TYR 96 HA -0.11 0.17 0.48 -0.75 4.56 4.35 1pnmA1 TYR 96 HB2 -0.04 0.20 0.17 -0.04 3.06 3.35 1pnmA1 TYR 96 HB3 -0.06 0.02 0.09 -0.04 2.98 2.98 1pnmA1 TYR 96 HD2 -0.12 -0.00 -0.18 -0.04 7.15 6.81 1pnmA1 TYR 96 HE2 -0.85 0.00 -0.08 -0.04 6.85 5.88 1pnmA1 ALA 97 H 0.18 0.49 -0.17 -0.55 8.40 8.35 1pnmA1 ALA 97 HA 0.16 -0.02 0.38 -0.75 4.34 4.11 1pnmA1 ALA 97 HB3 0.22 0.04 -0.16 -0.04 1.41 1.47 1pnmA1 ASP 98 H 0.05 0.66 -0.17 -0.55 8.40 8.39 1pnmA1 ASP 98 HA 0.10 -0.01 0.43 -0.75 4.63 4.41 1pnmA1 ASP 98 HB2 0.05 0.15 0.18 -0.04 2.71 3.04 1pnmA1 ASP 98 HB3 0.38 -0.06 0.01 -0.04 2.70 3.00 1pnmA1 GLY 99 H -0.48 0.72 0.06 -0.55 8.43 8.19 1pnmA1 GLY 99 HA2 -1.73 -0.03 0.38 -0.51 4.01 2.12 1pnmA1 GLY 99 HA3 -0.67 0.20 0.41 -0.51 4.01 3.44 1pnmA1 MET 100 H -0.30 0.47 -0.24 -0.55 8.47 7.85 1pnmA1 MET 100 HA -0.20 0.14 0.38 -0.75 4.52 4.09 1pnmA1 MET 100 HB2 -0.26 0.12 0.13 -0.04 2.15 2.10 1pnmA1 MET 100 HB3 -0.45 -0.06 -0.06 -0.04 2.03 1.41 1pnmA1 MET 100 HG2 -0.45 0.22 0.10 -0.04 2.63 2.46 1pnmA1 MET 100 HG3 -0.52 0.04 0.05 -0.04 2.56 2.09 1pnmA1 MET 100 HE3 -0.66 -0.01 -0.10 -0.04 2.10 1.28 1pnmA1 ASN 101 H -0.04 0.52 -0.14 -0.55 8.53 8.32 1pnmA1 ASN 101 HA 0.08 -0.04 0.47 -0.75 4.76 4.52 1pnmA1 ASN 101 HB2 0.07 0.16 0.28 -0.04 2.88 3.35 1pnmA1 ASN 101 HB3 0.10 -0.05 0.06 -0.04 2.79 2.86 1pnmA1 ASN 101 HD21 0.19 0.38 0.12 -0.04 7.03 7.68 1pnmA1 ASN 101 HD22 0.15 -0.07 -0.00 -0.04 7.74 7.77 1pnmA1 ALA 102 H 0.00 0.58 -0.12 -0.55 8.40 8.32 1pnmA1 ALA 102 HA 0.14 -0.02 0.36 -0.75 4.34 4.07 1pnmA1 ALA 102 HB3 0.23 0.05 0.10 -0.04 1.41 1.75 1pnmA1 TRP 103 H 0.29 0.42 -0.14 -0.55 7.97 7.99 1pnmA1 TRP 103 HA -0.02 -0.00 0.56 -0.75 4.62 4.40 1pnmA1 TRP 103 HB2 -0.70 -0.01 0.15 -0.04 3.23 2.63 1pnmA1 TRP 103 HB3 -0.26 0.10 0.17 -0.04 3.23 3.20 1pnmA1 TRP 103 HD1 -0.14 0.01 -0.26 -0.04 7.22 6.79 1pnmA1 TRP 103 HE1 -0.09 0.11 -0.00 -0.04 10.20 10.17 1pnmA1 TRP 103 HE3 -0.48 -0.02 0.00 -0.04 7.59 7.05 1pnmA1 TRP 103 HZ2 -0.07 0.07 0.04 -0.04 7.44 7.45 1pnmA1 TRP 103 HZ3 0.04 -0.02 -0.00 -0.04 7.13 7.10 1pnmA1 TRP 103 HH2 -0.03 -0.00 0.00 -0.04 7.19 7.12 1pnmA1 ILE 104 H 0.06 0.54 -0.08 -0.55 8.25 8.22 1pnmA1 ILE 104 HA -0.09 -0.01 0.37 -0.75 4.18 3.70 1pnmA1 ILE 104 HB 0.06 0.00 0.08 -0.04 1.89 2.00 1pnmA1 ILE 104 HG12 0.09 -0.06 -0.04 -0.04 1.49 1.44 1pnmA1 ILE 104 HG13 0.09 0.06 0.00 -0.04 1.21 1.31 1pnmA1 ILE 104 HG23 0.04 -0.01 -0.27 -0.04 0.93 0.64 1pnmA1 ILE 104 HD13 0.13 0.01 -0.17 -0.04 0.88 0.81 1pnmA1 ASP 105 H -0.03 0.69 -0.16 -0.55 8.40 8.36 1pnmA1 ASP 105 HA -0.05 -0.00 0.50 -0.75 4.63 4.32 1pnmA1 ASP 105 HB2 0.01 0.17 0.17 -0.04 2.71 3.02 1pnmA1 ASP 105 HB3 -0.01 -0.06 0.02 -0.04 2.70 2.61 1pnmA1 LYS 106 H -0.24 0.41 -0.07 -0.55 8.42 7.97 1pnmA1 LYS 106 HA -0.20 0.00 0.32 -0.75 4.32 3.69 1pnmA1 LYS 106 HB2 -1.04 0.08 0.05 -0.04 1.87 0.91 1pnmA1 LYS 106 HB3 -0.41 -0.05 0.05 -0.04 1.79 1.34 1pnmA1 LYS 106 HG2 -0.12 -0.05 0.09 -0.04 1.46 1.34 1pnmA1 LYS 106 HG3 -0.31 0.16 0.20 -0.04 1.46 1.47 1pnmA1 LYS 106 HD2 -0.03 -0.00 0.00 -0.04 1.69 1.63 1pnmA1 LYS 106 HD3 -0.12 -0.03 0.01 -0.04 1.68 1.49 1pnmA1 LYS 106 HE2 0.08 -0.04 -0.01 -0.04 2.99 2.99 1pnmA1 LYS 106 HE3 0.20 0.05 -0.05 -0.04 2.99 3.16 1pnmA1 VAL 107 H -0.59 0.51 -0.16 -0.55 8.24 7.44 1pnmA1 VAL 107 HA -0.31 -0.01 0.25 -0.75 4.13 3.31 1pnmA1 VAL 107 HB -0.25 0.09 0.10 -0.04 2.12 2.02 1pnmA1 VAL 107 HG13 -0.12 -0.04 -0.26 -0.04 0.97 0.51 1pnmA1 VAL 107 HG23 -0.33 0.05 -0.01 -0.04 0.95 0.61 1pnmA1 ASN 108 H -0.17 0.68 -0.15 -0.55 8.53 8.34 1pnmA1 ASN 108 HA -0.10 0.02 0.51 -0.75 4.76 4.43 1pnmA1 ASN 108 HB2 -0.08 0.23 0.16 -0.04 2.88 3.15 1pnmA1 ASN 108 HB3 -0.05 -0.07 0.06 -0.04 2.79 2.69 1pnmA1 ASN 108 HD21 -0.05 0.28 0.01 -0.04 7.03 7.23 1pnmA1 ASN 108 HD22 -0.03 -0.06 -0.08 -0.04 7.74 7.52 1pnmA1 THR 109 H -0.13 0.29 -0.49 -0.55 8.28 7.41 1pnmA1 THR 109 HA -0.05 0.02 0.62 -0.75 4.39 4.23 1pnmA1 THR 109 HB -0.12 0.16 0.20 -0.04 4.32 4.52 1pnmA1 THR 109 HG23 -0.07 -0.03 -0.06 -0.04 1.22 1.02 1pnmA1 ASN 110 H -0.12 0.31 -0.21 -0.55 8.53 7.97 1pnmA1 ASN 110 HA -0.05 0.03 0.67 -0.75 4.76 4.65 1pnmA1 ASN 110 HB2 -0.07 0.03 -0.34 -0.04 2.88 2.46 1pnmA1 ASN 110 HB3 -0.12 0.16 0.14 -0.04 2.79 2.93 1pnmA1 ASN 110 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.93 1pnmA1 ASN 110 HD22 -0.06 0.03 -0.02 -0.04 7.74 7.66 1pnmA1 PRO 111 HA -0.05 0.00 0.58 -0.51 4.44 4.46 1pnmA1 PRO 111 HB2 -0.03 0.01 0.04 -0.04 2.28 2.25 1pnmA1 PRO 111 HB3 -0.06 0.04 0.13 -0.04 2.02 2.09 1pnmA1 PRO 111 HG2 -0.03 0.01 -0.02 -0.04 2.03 1.95 1pnmA1 PRO 111 HG3 -0.06 0.14 -0.04 -0.04 2.03 2.03 1pnmA1 PRO 111 HD2 -0.04 0.05 0.02 -0.04 3.68 3.68 1pnmA1 PRO 111 HD3 -0.06 0.17 -0.62 -0.04 3.65 3.10 1pnmA1 GLU 112 H -0.02 0.12 -0.35 -0.55 8.60 7.80 1pnmA1 GLU 112 HA -0.01 0.14 0.50 -0.75 4.29 4.16 1pnmA1 GLU 112 HB2 -0.01 0.02 -0.03 -0.04 2.09 2.03 1pnmA1 GLU 112 HB3 -0.01 0.02 0.10 -0.04 1.99 2.06 1pnmA1 GLU 112 HG2 -0.01 0.02 0.01 -0.04 2.34 2.32 1pnmA1 GLU 112 HG3 -0.02 -0.02 -0.00 -0.04 2.34 2.25 1pnmA1 THR 113 H -0.01 0.11 -0.12 -0.55 8.28 7.71 1pnmA1 THR 113 HA 0.01 0.20 0.80 -0.75 4.39 4.65 1pnmA1 THR 113 HB 0.02 0.01 -0.01 -0.04 4.32 4.30 1pnmA1 THR 113 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.10 1pnmA1 LEU 114 H -0.02 0.20 0.24 -0.55 8.37 8.25 1pnmA1 LEU 114 HA 0.09 0.21 0.98 -0.75 4.35 4.88 1pnmA1 LEU 114 HB2 -0.11 0.18 0.09 -0.04 1.64 1.76 1pnmA1 LEU 114 HB3 -0.11 -0.05 0.04 -0.04 1.64 1.48 1pnmA1 LEU 114 HG -0.05 -0.03 -0.05 -0.04 1.64 1.47 1pnmA1 LEU 114 HD13 -0.37 0.02 -0.16 -0.04 0.93 0.38 1pnmA1 LEU 114 HD23 0.12 0.03 -0.08 -0.04 0.89 0.92 1pnmA1 LEU 115 H -0.00 0.06 0.03 -0.55 8.37 7.91 1pnmA1 LEU 115 HA 0.03 0.12 0.62 -0.75 4.35 4.36 1pnmA1 LEU 115 HB2 -0.04 0.00 0.15 -0.04 1.64 1.70 1pnmA1 LEU 115 HB3 0.01 0.15 0.17 -0.04 1.64 1.93 1pnmA1 LEU 115 HG 0.10 0.06 -0.18 -0.04 1.64 1.59 1pnmA1 LEU 115 HD13 -0.26 0.00 0.02 -0.04 0.93 0.65 1pnmA1 LEU 115 HD23 0.01 0.00 -0.05 -0.04 0.89 0.80 1pnmA1 PRO 116 HA 0.11 0.06 0.43 -0.51 4.44 4.53 1pnmA1 PRO 116 HB2 0.42 -0.11 0.10 -0.04 2.28 2.65 1pnmA1 PRO 116 HB3 0.17 -0.02 0.11 -0.04 2.02 2.24 1pnmA1 PRO 116 HG2 0.47 -0.07 0.11 -0.04 2.03 2.49 1pnmA1 PRO 116 HG3 0.24 0.20 0.15 -0.04 2.03 2.57 1pnmA1 PRO 116 HD2 0.22 0.03 0.22 -0.04 3.68 4.11 1pnmA1 PRO 116 HD3 0.15 0.39 0.38 -0.04 3.65 4.53 1pnmA1 LYS 117 H 0.01 0.17 0.19 -0.55 8.42 8.24 1pnmA1 LYS 117 HA -0.01 0.16 0.32 -0.75 4.32 4.04 1pnmA1 LYS 117 HB2 -0.02 0.09 0.16 -0.04 1.87 2.06 1pnmA1 LYS 117 HB3 -0.06 -0.06 0.13 -0.04 1.79 1.76 1pnmA1 LYS 117 HG2 -0.08 -0.04 -0.16 -0.04 1.46 1.14 1pnmA1 LYS 117 HG3 -0.05 0.02 0.07 -0.04 1.46 1.46 1pnmA1 LYS 117 HD2 -0.02 0.05 0.03 -0.04 1.69 1.70 1pnmA1 LYS 117 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 1pnmA1 LYS 117 HE2 -0.05 0.00 -0.00 -0.04 2.99 2.90 1pnmA1 LYS 117 HE3 -0.03 0.02 0.01 -0.04 2.99 2.94 1pnmA1 GLN 118 H -0.25 0.07 -0.22 -0.55 8.47 7.53 1pnmA1 GLN 118 HA -0.29 0.03 0.39 -0.75 4.36 3.74 1pnmA1 GLN 118 HB2 -1.60 -0.02 0.02 -0.04 2.15 0.51 1pnmA1 GLN 118 HB3 -1.35 0.05 0.04 -0.04 2.02 0.72 1pnmA1 GLN 118 HG2 -0.35 0.04 0.01 -0.04 2.40 2.06 1pnmA1 GLN 118 HG3 -0.24 0.02 0.02 -0.04 2.39 2.14 1pnmA1 GLN 118 HE21 -0.03 0.04 0.03 -0.04 6.97 6.96 1pnmA1 GLN 118 HE22 -0.06 0.05 0.01 -0.04 7.69 7.65 1pnmA1 PHE 119 H -0.13 0.41 -0.21 -0.55 8.34 7.85 1pnmA1 PHE 119 HA -0.37 -0.01 0.35 -0.75 4.62 3.83 1pnmA1 PHE 119 HB2 -0.09 0.10 0.08 -0.04 3.15 3.20 1pnmA1 PHE 119 HB3 -0.17 0.34 0.13 -0.04 3.06 3.32 1pnmA1 PHE 119 HD2 -0.44 0.08 -0.14 -0.04 7.28 6.75 1pnmA1 PHE 119 HE2 0.18 -0.04 -0.16 -0.04 7.38 7.33 1pnmA1 PHE 119 HZ 0.19 0.05 -0.17 -0.04 7.32 7.35 1pnmA1 ASN 120 H 0.02 0.28 -0.17 -0.55 8.53 8.12 1pnmA1 ASN 120 HA 0.01 0.06 0.50 -0.75 4.76 4.59 1pnmA1 ASN 120 HB2 -0.03 0.19 0.20 -0.04 2.88 3.21 1pnmA1 ASN 120 HB3 -0.02 -0.04 0.01 -0.04 2.79 2.70 1pnmA1 ASN 120 HD21 0.00 0.06 0.00 -0.04 7.03 7.05 1pnmA1 ASN 120 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.69 1pnmA1 THR 121 H -0.12 0.29 -0.03 -0.55 8.28 7.86 1pnmA1 THR 121 HA -0.17 0.02 0.34 -0.75 4.39 3.83 1pnmA1 THR 121 HB -0.34 0.01 0.15 -0.04 4.32 4.10 1pnmA1 THR 121 HG23 -0.52 -0.01 -0.07 -0.04 1.22 0.59 1pnmA1 PHE 122 H -0.01 0.68 -0.07 -0.55 8.34 8.39 1pnmA1 PHE 122 HA 0.08 0.08 0.53 -0.75 4.62 4.56 1pnmA1 PHE 122 HB2 0.04 0.07 0.03 -0.04 3.15 3.25 1pnmA1 PHE 122 HB3 0.46 -0.02 0.02 -0.04 3.06 3.47 1pnmA1 PHE 122 HD2 -0.13 0.12 0.03 -0.04 7.28 7.26 1pnmA1 PHE 122 HE2 -0.04 -0.04 -0.03 -0.04 7.38 7.22 1pnmA1 PHE 122 HZ 0.04 -0.03 -0.04 -0.04 7.32 7.25 1pnmA1 GLY 123 H 0.07 0.24 -0.50 -0.55 8.43 7.69 1pnmA1 GLY 123 HA2 0.09 0.06 0.33 -0.51 4.01 3.98 1pnmA1 GLY 123 HA3 0.14 -0.02 0.40 -0.51 4.01 4.02 1pnmA1 PHE 124 H 0.07 0.61 0.19 -0.55 8.34 8.65 1pnmA1 PHE 124 HA 0.12 0.08 0.58 -0.75 4.62 4.65 1pnmA1 PHE 124 HB2 0.13 -0.09 0.14 -0.04 3.15 3.30 1pnmA1 PHE 124 HB3 0.14 0.18 -0.17 -0.04 3.06 3.17 1pnmA1 PHE 124 HD2 0.24 0.21 -0.26 -0.04 7.28 7.42 1pnmA1 PHE 124 HE2 0.25 -0.03 -0.17 -0.04 7.38 7.38 1pnmA1 PHE 124 HZ -0.12 -0.07 -0.16 -0.04 7.32 6.93 1pnmA1 THR 125 H 0.37 0.21 0.14 -0.55 8.28 8.46 1pnmA1 THR 125 HA -0.26 0.17 0.82 -0.75 4.39 4.36 1pnmA1 THR 125 HB -0.12 0.08 0.08 -0.04 4.32 4.31 1pnmA1 THR 125 HG23 -0.04 -0.00 -0.15 -0.04 1.22 0.98 1pnmA1 PRO 126 HA 0.16 -0.00 0.51 -0.51 4.44 4.59 1pnmA1 PRO 126 HB2 0.01 0.08 -0.06 -0.04 2.28 2.27 1pnmA1 PRO 126 HB3 -0.13 -0.01 0.06 -0.04 2.02 1.90 1pnmA1 PRO 126 HG2 -0.24 0.07 0.05 -0.04 2.03 1.87 1pnmA1 PRO 126 HG3 -0.58 0.03 0.05 -0.04 2.03 1.48 1pnmA1 PRO 126 HD2 -0.39 0.13 0.19 -0.04 3.68 3.57 1pnmA1 PRO 126 HD3 -1.55 0.12 0.16 -0.04 3.65 2.34 1pnmA1 LYS 127 H 0.16 0.12 0.19 -0.55 8.42 8.33 1pnmA1 LYS 127 HA 0.07 0.18 0.82 -0.75 4.32 4.63 1pnmA1 LYS 127 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 1pnmA1 LYS 127 HB3 0.02 0.01 0.08 -0.04 1.79 1.86 1pnmA1 LYS 127 HG2 0.04 0.01 -0.01 -0.04 1.46 1.45 1pnmA1 LYS 127 HG3 0.08 0.09 -0.11 -0.04 1.46 1.48 1pnmA1 LYS 127 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1pnmA1 LYS 127 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1pnmA1 LYS 127 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 1pnmA1 LYS 127 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.89 1pnmA1 ARG 128 H 0.08 0.11 0.12 -0.55 8.46 8.23 1pnmA1 ARG 128 HA 0.31 0.06 0.48 -0.75 4.34 4.43 1pnmA1 ARG 128 HB2 0.10 -0.01 0.07 -0.04 1.90 2.02 1pnmA1 ARG 128 HB3 0.16 0.04 0.11 -0.04 1.80 2.06 1pnmA1 ARG 128 HG2 0.10 0.03 -0.01 -0.04 1.67 1.75 1pnmA1 ARG 128 HG3 0.09 -0.02 -0.06 -0.04 1.67 1.64 1pnmA1 ARG 128 HD2 0.05 0.05 -0.02 -0.04 3.22 3.26 1pnmA1 ARG 128 HD3 0.06 -0.02 0.02 -0.04 3.22 3.24 1pnmA1 TRP 129 H 0.47 0.15 0.18 -0.55 7.97 8.23 1pnmA1 TRP 129 HA 0.07 0.08 0.73 -0.75 4.62 4.74 1pnmA1 TRP 129 HB2 0.06 0.06 0.12 -0.04 3.23 3.43 1pnmA1 TRP 129 HB3 0.07 -0.03 -0.02 -0.04 3.23 3.21 1pnmA1 TRP 129 HD1 0.06 0.09 -0.02 -0.04 7.22 7.30 1pnmA1 TRP 129 HE1 0.08 0.02 -0.06 -0.04 10.20 10.20 1pnmA1 TRP 129 HE3 0.05 -0.08 -0.13 -0.04 7.59 7.39 1pnmA1 TRP 129 HZ2 0.05 -0.02 -0.41 -0.04 7.44 7.01 1pnmA1 TRP 129 HZ3 -0.01 0.02 -0.23 -0.04 7.13 6.87 1pnmA1 TRP 129 HH2 0.01 0.07 -0.08 -0.04 7.19 7.15 1pnmA1 GLU 130 H 0.16 0.13 0.21 -0.55 8.60 8.55 1pnmA1 GLU 130 HA 0.18 0.31 0.85 -0.75 4.29 4.88 1pnmA1 GLU 130 HB2 0.13 -0.01 0.11 -0.04 2.09 2.28 1pnmA1 GLU 130 HB3 0.11 0.14 0.02 -0.04 1.99 2.22 1pnmA1 GLU 130 HG2 0.07 0.13 -0.07 -0.04 2.34 2.42 1pnmA1 GLU 130 HG3 0.15 -0.19 -0.00 -0.04 2.34 2.26 1pnmA1 PRO 131 HA 0.11 0.11 0.42 -0.51 4.44 4.58 1pnmA1 PRO 131 HB2 0.11 0.05 0.04 -0.04 2.28 2.43 1pnmA1 PRO 131 HB3 0.08 0.01 -0.05 -0.04 2.02 2.02 1pnmA1 PRO 131 HG2 0.11 0.09 0.02 -0.04 2.03 2.21 1pnmA1 PRO 131 HG3 0.14 0.08 -0.11 -0.04 2.03 2.10 1pnmA1 PRO 131 HD2 0.12 0.12 0.17 -0.04 3.68 4.05 1pnmA1 PRO 131 HD3 0.15 0.19 0.21 -0.04 3.65 4.16 1pnmA1 PHE 132 H 0.25 0.14 -0.22 -0.55 8.34 7.96 1pnmA1 PHE 132 HA 0.03 0.06 0.36 -0.75 4.62 4.32 1pnmA1 PHE 132 HB2 0.02 0.02 0.05 -0.04 3.15 3.20 1pnmA1 PHE 132 HB3 0.00 -0.02 0.01 -0.04 3.06 3.01 1pnmA1 PHE 132 HD2 -0.00 -0.02 -0.12 -0.04 7.28 7.10 1pnmA1 PHE 132 HE2 0.05 0.05 -0.01 -0.04 7.38 7.42 1pnmA1 PHE 132 HZ 0.18 0.04 -0.00 -0.04 7.32 7.49 1pnmA1 ASP 133 H 0.13 0.17 -0.18 -0.55 8.40 7.97 1pnmA1 ASP 133 HA -0.25 0.10 0.47 -0.75 4.63 4.19 1pnmA1 ASP 133 HB2 0.08 0.07 0.18 -0.04 2.71 3.00 1pnmA1 ASP 133 HB3 -0.63 0.06 0.01 -0.04 2.70 2.11 1pnmA1 VAL 134 H 0.13 0.30 -0.14 -0.55 8.24 7.98 1pnmA1 VAL 134 HA 0.13 0.06 0.43 -0.75 4.13 3.99 1pnmA1 VAL 134 HB -0.01 0.09 0.15 -0.04 2.12 2.30 1pnmA1 VAL 134 HG13 -0.48 -0.00 -0.08 -0.04 0.97 0.36 1pnmA1 VAL 134 HG23 0.26 0.02 -0.06 -0.04 0.95 1.12 1pnmA1 ALA 135 H -0.06 0.46 -0.09 -0.55 8.40 8.17 1pnmA1 ALA 135 HA -0.06 0.03 0.42 -0.75 4.34 3.97 1pnmA1 ALA 135 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1pnmA1 MET 136 H -0.30 0.53 -0.14 -0.55 8.47 8.02 1pnmA1 MET 136 HA -0.22 -0.04 0.40 -0.75 4.52 3.91 1pnmA1 MET 136 HB2 -0.45 0.09 0.14 -0.04 2.15 1.89 1pnmA1 MET 136 HB3 -0.34 0.05 -0.03 -0.04 2.03 1.67 1pnmA1 MET 136 HG2 -1.22 0.08 0.05 -0.04 2.63 1.51 1pnmA1 MET 136 HG3 -0.72 0.00 -0.03 -0.04 2.56 1.77 1pnmA1 MET 136 HE3 -0.66 0.01 0.02 -0.04 2.10 1.43 1pnmA1 ILE 137 H -0.05 0.33 -0.34 -0.55 8.25 7.65 1pnmA1 ILE 137 HA -0.02 0.06 0.31 -0.75 4.18 3.78 1pnmA1 ILE 137 HB 0.04 0.11 0.09 -0.04 1.89 2.09 1pnmA1 ILE 137 HG12 0.11 0.21 0.08 -0.04 1.49 1.85 1pnmA1 ILE 137 HG13 0.30 -0.06 -0.01 -0.04 1.21 1.41 1pnmA1 ILE 137 HG23 0.05 -0.02 -0.16 -0.04 0.93 0.77 1pnmA1 ILE 137 HD13 0.17 0.01 -0.16 -0.04 0.88 0.86 1pnmA1 PHE 138 H 0.11 0.34 -0.11 -0.55 8.34 8.13 1pnmA1 PHE 138 HA -0.03 0.05 0.48 -0.75 4.62 4.36 1pnmA1 PHE 138 HB2 -0.07 -0.00 0.10 -0.04 3.15 3.14 1pnmA1 PHE 138 HB3 -0.07 0.17 0.19 -0.04 3.06 3.31 1pnmA1 PHE 138 HD2 -0.03 0.03 -0.06 -0.04 7.28 7.18 1pnmA1 PHE 138 HE2 -0.00 0.02 -0.04 -0.04 7.38 7.31 1pnmA1 PHE 138 HZ 0.00 0.02 -0.04 -0.04 7.32 7.26 1pnmA1 VAL 139 H 0.06 0.59 0.03 -0.55 8.24 8.37 1pnmA1 VAL 139 HA -0.13 -0.04 0.45 -0.75 4.13 3.66 1pnmA1 VAL 139 HB -0.10 0.04 0.12 -0.04 2.12 2.13 1pnmA1 VAL 139 HG13 -0.04 0.00 -0.10 -0.04 0.97 0.79 1pnmA1 VAL 139 HG23 0.10 0.05 -0.01 -0.04 0.95 1.04 1pnmA1 GLY 140 H -0.15 0.80 -0.04 -0.55 8.43 8.49 1pnmA1 GLY 140 HA2 -0.18 0.05 0.46 -0.51 4.01 3.83 1pnmA1 GLY 140 HA3 -0.17 0.12 0.35 -0.51 4.01 3.81 1pnmA1 THR 141 H -0.14 0.33 -0.26 -0.55 8.28 7.65 1pnmA1 THR 141 HA -0.11 0.18 0.91 -0.75 4.39 4.61 1pnmA1 THR 141 HB -0.03 -0.05 0.12 -0.04 4.32 4.33 1pnmA1 THR 141 HG23 -0.03 0.01 -0.04 -0.04 1.22 1.12 1pnmA1 MET 142 H -0.26 0.29 0.04 -0.55 8.47 7.98 1pnmA1 MET 142 HA 0.03 0.16 0.83 -0.75 4.52 4.78 1pnmA1 MET 142 HB2 -0.28 -0.01 0.04 -0.04 2.15 1.86 1pnmA1 MET 142 HB3 -1.02 0.11 0.16 -0.04 2.03 1.23 1pnmA1 MET 142 HG2 -0.19 -0.03 -0.01 -0.04 2.63 2.36 1pnmA1 MET 142 HG3 -0.19 0.00 -0.16 -0.04 2.56 2.17 1pnmA1 MET 142 HE3 0.05 -0.01 0.00 -0.04 2.10 2.10 1pnmA1 ALA 143 H -0.36 0.34 0.24 -0.55 8.40 8.08 1pnmA1 ALA 143 HA -0.09 0.06 0.50 -0.75 4.34 4.06 1pnmA1 ALA 143 HB3 -0.12 0.06 0.16 -0.04 1.41 1.47 1pnmA1 ASN 144 H -0.14 0.32 -0.04 -0.55 8.53 8.12 1pnmA1 ASN 144 HA -0.08 0.10 0.56 -0.75 4.76 4.58 1pnmA1 ASN 144 HB2 -0.12 0.23 0.09 -0.04 2.88 3.03 1pnmA1 ASN 144 HB3 -0.09 -0.00 0.06 -0.04 2.79 2.71 1pnmA1 ASN 144 HD21 -0.11 -0.02 -0.07 -0.04 7.03 6.79 1pnmA1 ASN 144 HD22 -0.14 0.04 0.02 -0.04 7.74 7.62 1pnmA1 ARG 145 H -0.18 -0.03 -0.53 -0.55 8.46 7.17 1pnmA1 ARG 145 HA -0.29 0.15 0.55 -0.75 4.34 4.00 1pnmA1 ARG 145 HB2 -0.27 0.01 0.03 -0.04 1.90 1.62 1pnmA1 ARG 145 HB3 -0.50 0.13 -0.10 -0.04 1.80 1.29 1pnmA1 ARG 145 HG2 -1.39 -0.01 -0.18 -0.04 1.67 0.05 1pnmA1 ARG 145 HG3 -0.43 -0.02 0.03 -0.04 1.67 1.21 1pnmA1 ARG 145 HD2 -0.21 -0.00 0.03 -0.04 3.22 2.99 1pnmA1 ARG 145 HD3 -0.43 0.04 0.00 -0.04 3.22 2.79 1pnmA1 PHE 146 H -0.08 0.38 -0.18 -0.55 8.34 7.90 1pnmA1 PHE 146 HA -0.03 0.20 0.91 -0.75 4.62 4.95 1pnmA1 PHE 146 HB2 -0.05 0.08 0.09 -0.04 3.15 3.23 1pnmA1 PHE 146 HB3 -0.03 -0.04 0.18 -0.04 3.06 3.13 1pnmA1 PHE 146 HD2 -0.04 0.03 0.04 -0.04 7.28 7.27 1pnmA1 PHE 146 HE2 -0.02 0.00 -0.00 -0.04 7.38 7.32 1pnmA1 PHE 146 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.22 1pnmA1 SER 147 H -0.02 0.25 -0.25 -0.55 8.46 7.90 1pnmA1 SER 147 HA 0.04 0.11 0.78 -0.75 4.49 4.66 1pnmA1 SER 147 HB2 0.04 -0.01 -0.31 -0.04 3.95 3.63 1pnmA1 SER 147 HB3 0.00 0.08 0.10 -0.04 3.93 4.07 1pnmA1 ASP 148 H -0.03 0.12 -0.11 -0.55 8.40 7.84 1pnmA1 ASP 148 HA -0.01 0.15 0.77 -0.75 4.63 4.79 1pnmA1 ASP 148 HB2 -0.03 0.12 0.04 -0.04 2.71 2.80 1pnmA1 ASP 148 HB3 -0.05 0.18 0.20 -0.04 2.70 2.99 1pnmA1 SER 149 H 0.00 0.12 -0.27 -0.55 8.46 7.77 1pnmA1 SER 149 HA -0.01 0.14 0.68 -0.75 4.49 4.54 1pnmA1 SER 149 HB2 0.01 0.01 0.07 -0.04 3.95 3.99 1pnmA1 SER 149 HB3 -0.00 -0.02 -0.08 -0.04 3.93 3.78 1pnmA1 THR 150 H -0.01 0.36 0.28 -0.55 8.28 8.37 1pnmA1 THR 150 HA 0.00 0.28 0.98 -0.75 4.39 4.90 1pnmA1 THR 150 HB 0.00 -0.35 -0.12 -0.04 4.32 3.80 1pnmA1 THR 150 HG23 0.01 0.03 0.10 -0.04 1.22 1.31 1pnmA1 SER 151 H 0.01 0.17 0.17 -0.55 8.46 8.25 1pnmA1 SER 151 HA 0.00 0.25 0.83 -0.75 4.49 4.82 1pnmA1 SER 151 HB2 0.01 -0.06 0.19 -0.04 3.95 4.05 1pnmA1 SER 151 HB3 -0.00 0.14 -0.03 -0.04 3.93 3.99 1pnmA1 GLU 152 H 0.01 0.18 0.08 -0.55 8.60 8.33 1pnmA1 GLU 152 HA 0.03 0.08 0.28 -0.75 4.29 3.93 1pnmA1 GLU 152 HB2 0.01 0.03 0.12 -0.04 2.09 2.20 1pnmA1 GLU 152 HB3 0.01 0.06 0.03 -0.04 1.99 2.05 1pnmA1 GLU 152 HG2 0.03 0.04 0.07 -0.04 2.34 2.44 1pnmA1 GLU 152 HG3 0.02 -0.05 0.12 -0.04 2.34 2.38 1pnmA1 ILE 153 H 0.00 0.14 -0.15 -0.55 8.25 7.70 1pnmA1 ILE 153 HA -0.01 0.09 0.45 -0.75 4.18 3.96 1pnmA1 ILE 153 HB -0.00 0.00 0.06 -0.04 1.89 1.91 1pnmA1 ILE 153 HG12 -0.01 0.04 0.01 -0.04 1.49 1.50 1pnmA1 ILE 153 HG13 -0.00 -0.10 0.01 -0.04 1.21 1.08 1pnmA1 ILE 153 HG23 -0.00 0.02 -0.06 -0.04 0.93 0.84 1pnmA1 ILE 153 HD13 -0.00 0.03 -0.00 -0.04 0.88 0.86 1pnmA1 ASP 154 H 0.01 0.15 -0.14 -0.55 8.40 7.87 1pnmA1 ASP 154 HA 0.01 0.05 0.48 -0.75 4.63 4.41 1pnmA1 ASP 154 HB2 0.01 0.16 0.20 -0.04 2.71 3.04 1pnmA1 ASP 154 HB3 0.02 0.01 0.01 -0.04 2.70 2.70 1pnmA1 ASN 155 H 0.04 0.54 -0.04 -0.55 8.53 8.53 1pnmA1 ASN 155 HA 0.17 0.05 0.41 -0.75 4.76 4.63 1pnmA1 ASN 155 HB2 0.10 0.08 0.10 -0.04 2.88 3.11 1pnmA1 ASN 155 HB3 0.36 0.02 0.01 -0.04 2.79 3.14 1pnmA1 ASN 155 HD21 0.05 -0.00 -0.08 -0.04 7.03 6.95 1pnmA1 ASN 155 HD22 0.15 0.03 -0.05 -0.04 7.74 7.83 1pnmA1 LEU 156 H -0.01 0.50 -0.17 -0.55 8.37 8.15 1pnmA1 LEU 156 HA -0.13 0.00 0.42 -0.75 4.35 3.89 1pnmA1 LEU 156 HB2 -0.05 0.02 0.12 -0.04 1.64 1.70 1pnmA1 LEU 156 HB3 -0.03 0.18 0.17 -0.04 1.64 1.92 1pnmA1 LEU 156 HG -0.05 -0.03 -0.19 -0.04 1.64 1.33 1pnmA1 LEU 156 HD13 -0.07 -0.01 0.02 -0.04 0.93 0.82 1pnmA1 LEU 156 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 1pnmA1 ALA 157 H -0.01 0.43 -0.17 -0.55 8.40 8.11 1pnmA1 ALA 157 HA -0.01 0.01 0.46 -0.75 4.34 4.05 1pnmA1 ALA 157 HB3 0.00 0.05 0.14 -0.04 1.41 1.56 1pnmA1 LEU 158 H 0.04 0.54 -0.11 -0.55 8.37 8.30 1pnmA1 LEU 158 HA 0.05 -0.01 0.43 -0.75 4.35 4.07 1pnmA1 LEU 158 HB2 0.08 -0.00 0.10 -0.04 1.64 1.78 1pnmA1 LEU 158 HB3 0.17 0.11 0.22 -0.04 1.64 2.10 1pnmA1 LEU 158 HG 0.22 -0.02 -0.26 -0.04 1.64 1.54 1pnmA1 LEU 158 HD13 0.07 -0.01 0.01 -0.04 0.93 0.95 1pnmA1 LEU 158 HD23 0.16 0.00 -0.02 -0.04 0.89 0.99 1pnmA1 LEU 159 H -0.04 0.70 -0.04 -0.55 8.37 8.45 1pnmA1 LEU 159 HA -0.02 -0.01 0.29 -0.75 4.35 3.87 1pnmA1 LEU 159 HB2 -0.89 0.03 0.09 -0.04 1.64 0.83 1pnmA1 LEU 159 HB3 -0.30 0.09 0.13 -0.04 1.64 1.52 1pnmA1 LEU 159 HG -0.16 -0.03 -0.26 -0.04 1.64 1.16 1pnmA1 LEU 159 HD13 -0.20 -0.02 -0.06 -0.04 0.93 0.61 1pnmA1 LEU 159 HD23 -0.37 -0.00 -0.03 -0.04 0.89 0.45 1pnmA1 THR 160 H -0.05 0.58 -0.24 -0.55 8.28 8.03 1pnmA1 THR 160 HA -0.03 -0.02 0.50 -0.75 4.39 4.09 1pnmA1 THR 160 HB -0.02 0.13 0.16 -0.04 4.32 4.56 1pnmA1 THR 160 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.07 1pnmA1 ALA 161 H 0.01 0.57 -0.10 -0.55 8.40 8.33 1pnmA1 ALA 161 HA 0.00 0.00 0.50 -0.75 4.34 4.09 1pnmA1 ALA 161 HB3 0.02 0.05 0.15 -0.04 1.41 1.59 1pnmA1 LEU 162 H 0.07 0.49 -0.08 -0.55 8.37 8.30 1pnmA1 LEU 162 HA 0.17 0.01 0.45 -0.75 4.35 4.23 1pnmA1 LEU 162 HB2 0.13 0.13 0.11 -0.04 1.64 1.97 1pnmA1 LEU 162 HB3 0.23 -0.05 0.12 -0.04 1.64 1.90 1pnmA1 LEU 162 HG 0.15 0.16 -0.04 -0.04 1.64 1.87 1pnmA1 LEU 162 HD13 0.22 -0.02 -0.08 -0.04 0.93 1.00 1pnmA1 LEU 162 HD23 0.22 -0.01 -0.04 -0.04 0.89 1.01 1pnmA1 LYS 163 H 0.04 0.46 -0.30 -0.55 8.42 8.06 1pnmA1 LYS 163 HA 0.07 0.16 0.41 -0.75 4.32 4.21 1pnmA1 LYS 163 HB2 0.00 0.18 0.12 -0.04 1.87 2.13 1pnmA1 LYS 163 HB3 0.01 -0.12 -0.07 -0.04 1.79 1.57 1pnmA1 LYS 163 HG2 0.02 0.00 0.06 -0.04 1.46 1.51 1pnmA1 LYS 163 HG3 0.01 0.14 -0.01 -0.04 1.46 1.56 1pnmA1 LYS 163 HD2 -0.04 0.04 -0.07 -0.04 1.69 1.58 1pnmA1 LYS 163 HD3 -0.01 -0.07 0.00 -0.04 1.68 1.56 1pnmA1 LYS 163 HE2 -0.01 0.14 0.07 -0.04 2.99 3.15 1pnmA1 LYS 163 HE3 -0.05 -0.00 -0.05 -0.04 2.99 2.84 1pnmA1 ASP 164 H 0.01 0.37 -0.23 -0.55 8.40 8.01 1pnmA1 ASP 164 HA -0.01 0.02 0.45 -0.75 4.63 4.34 1pnmA1 ASP 164 HB2 -0.01 0.10 0.15 -0.04 2.71 2.91 1pnmA1 ASP 164 HB3 -0.02 -0.03 0.06 -0.04 2.70 2.67 1pnmA1 LYS 165 H -0.04 0.15 -0.45 -0.55 8.42 7.53 1pnmA1 LYS 165 HA -0.17 0.11 0.76 -0.75 4.32 4.26 1pnmA1 LYS 165 HB2 -0.16 0.01 0.04 -0.04 1.87 1.71 1pnmA1 LYS 165 HB3 -0.18 0.04 0.20 -0.04 1.79 1.81 1pnmA1 LYS 165 HG2 -1.11 -0.03 -0.04 -0.04 1.46 0.25 1pnmA1 LYS 165 HG3 -0.85 -0.01 -0.16 -0.04 1.46 0.41 1pnmA1 LYS 165 HD2 -0.20 -0.00 0.01 -0.04 1.69 1.46 1pnmA1 LYS 165 HD3 -0.15 -0.00 -0.02 -0.04 1.68 1.47 1pnmA1 LYS 165 HE2 -0.09 -0.01 -0.03 -0.04 2.99 2.82 1pnmA1 LYS 165 HE3 -0.36 -0.01 -0.04 -0.04 2.99 2.55 1pnmA1 TYR 166 H 0.04 0.67 0.12 -0.55 8.29 8.57 1pnmA1 TYR 166 HA 0.01 0.17 0.76 -0.75 4.56 4.75 1pnmA1 TYR 166 HB2 0.02 0.10 -0.08 -0.04 3.06 3.06 1pnmA1 TYR 166 HB3 0.02 -0.12 0.04 -0.04 2.98 2.88 1pnmA1 TYR 166 HD2 0.02 0.05 0.04 -0.04 7.15 7.23 1pnmA1 TYR 166 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.80 1pnmA1 GLY 167 H 0.04 0.27 -0.33 -0.55 8.43 7.86 1pnmA1 GLY 167 HA2 0.03 0.13 0.38 -0.51 4.01 4.04 1pnmA1 GLY 167 HA3 0.05 0.06 0.61 -0.51 4.01 4.22 1pnmA1 VAL 168 H 0.03 0.17 0.18 -0.55 8.24 8.07 1pnmA1 VAL 168 HA 0.02 0.09 0.49 -0.75 4.13 3.98 1pnmA1 VAL 168 HB 0.02 -0.04 0.18 -0.04 2.12 2.23 1pnmA1 VAL 168 HG13 0.01 0.02 -0.11 -0.04 0.97 0.84 1pnmA1 VAL 168 HG23 0.01 0.02 0.09 -0.04 0.95 1.03 1pnmA1 SER 169 H 0.03 0.14 0.00 -0.55 8.46 8.08 1pnmA1 SER 169 HA 0.02 0.14 0.57 -0.75 4.49 4.47 1pnmA1 SER 169 HB2 0.02 0.04 0.03 -0.04 3.95 4.01 1pnmA1 SER 169 HB3 0.02 0.05 0.06 -0.04 3.93 4.01 1pnmA1 GLN 170 H 0.05 0.15 -0.26 -0.55 8.47 7.86 1pnmA1 GLN 170 HA 0.00 0.04 0.50 -0.75 4.36 4.15 1pnmA1 GLN 170 HB2 0.05 -0.08 0.10 -0.04 2.15 2.19 1pnmA1 GLN 170 HB3 0.13 0.50 0.12 -0.04 2.02 2.73 1pnmA1 GLN 170 HG2 0.12 0.06 0.06 -0.04 2.40 2.60 1pnmA1 GLN 170 HG3 -0.10 -0.04 -0.05 -0.04 2.39 2.16 1pnmA1 GLN 170 HE21 -0.06 -0.00 -0.01 -0.04 6.97 6.86 1pnmA1 GLN 170 HE22 -0.12 0.02 -0.00 -0.04 7.69 7.55 1pnmA1 GLY 171 H 0.10 0.57 -0.24 -0.55 8.43 8.30 1pnmA1 GLY 171 HA2 0.19 0.05 0.20 -0.51 4.01 3.95 1pnmA1 GLY 171 HA3 0.11 0.12 -0.07 -0.51 4.01 3.67 1pnmA1 MET 172 H 0.05 0.34 -0.32 -0.55 8.47 7.99 1pnmA1 MET 172 HA 0.08 0.03 0.47 -0.75 4.52 4.35 1pnmA1 MET 172 HB2 0.01 0.04 0.11 -0.04 2.15 2.27 1pnmA1 MET 172 HB3 0.03 0.13 0.11 -0.04 2.03 2.26 1pnmA1 MET 172 HG2 0.03 -0.01 -0.01 -0.04 2.63 2.60 1pnmA1 MET 172 HG3 0.07 -0.00 -0.19 -0.04 2.56 2.39 1pnmA1 MET 172 HE3 0.15 -0.00 -0.01 -0.04 2.10 2.20 1pnmA1 ALA 173 H 0.03 0.37 -0.21 -0.55 8.40 8.04 1pnmA1 ALA 173 HA 0.05 0.03 0.45 -0.75 4.34 4.11 1pnmA1 ALA 173 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1pnmA1 VAL 174 H -0.02 0.49 -0.21 -0.55 8.24 7.95 1pnmA1 VAL 174 HA -0.06 0.04 0.42 -0.75 4.13 3.78 1pnmA1 VAL 174 HB -0.10 0.09 0.13 -0.04 2.12 2.21 1pnmA1 VAL 174 HG13 -0.09 -0.01 -0.04 -0.04 0.97 0.79 1pnmA1 VAL 174 HG23 -0.61 0.06 0.01 -0.04 0.95 0.37 1pnmA1 PHE 175 H 0.18 0.46 -0.18 -0.55 8.34 8.25 1pnmA1 PHE 175 HA 0.01 -0.03 0.27 -0.75 4.62 4.11 1pnmA1 PHE 175 HB2 0.02 0.04 0.16 -0.04 3.15 3.33 1pnmA1 PHE 175 HB3 0.02 0.18 0.20 -0.04 3.06 3.41 1pnmA1 PHE 175 HD2 0.01 0.00 -0.05 -0.04 7.28 7.21 1pnmA1 PHE 175 HE2 -0.00 -0.02 0.01 -0.04 7.38 7.33 1pnmA1 PHE 175 HZ -0.01 -0.07 -0.03 -0.04 7.32 7.16 1pnmA1 ASN 176 H 0.15 0.45 -0.27 -0.55 8.53 8.32 1pnmA1 ASN 176 HA 0.01 0.10 0.14 -0.75 4.76 4.26 1pnmA1 ASN 176 HB2 0.08 0.13 0.05 -0.04 2.88 3.09 1pnmA1 ASN 176 HB3 0.09 -0.09 0.10 -0.04 2.79 2.86 1pnmA1 ASN 176 HD21 0.10 -0.07 -0.05 -0.04 7.03 6.97 1pnmA1 ASN 176 HD22 0.08 -0.03 -0.03 -0.04 7.74 7.71 1pnmA1 GLN 177 H 0.03 0.44 -0.50 -0.55 8.47 7.89 1pnmA1 GLN 177 HA 0.17 0.04 0.71 -0.75 4.36 4.53 1pnmA1 GLN 177 HB2 0.03 0.05 0.12 -0.04 2.15 2.30 1pnmA1 GLN 177 HB3 0.02 0.09 0.11 -0.04 2.02 2.20 1pnmA1 GLN 177 HG2 0.09 -0.01 0.01 -0.04 2.40 2.44 1pnmA1 GLN 177 HG3 0.05 -0.04 0.05 -0.04 2.39 2.41 1pnmA1 GLN 177 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 1pnmA1 GLN 177 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 1pnmA1 LEU 178 H -0.07 0.44 -0.02 -0.55 8.37 8.18 1pnmA1 LEU 178 HA -0.10 0.11 0.74 -0.75 4.35 4.35 1pnmA1 LEU 178 HB2 -0.17 0.06 0.08 -0.04 1.64 1.57 1pnmA1 LEU 178 HB3 -0.13 -0.06 -0.01 -0.04 1.64 1.40 1pnmA1 LEU 178 HG -0.02 0.15 -0.05 -0.04 1.64 1.68 1pnmA1 LEU 178 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 1pnmA1 LEU 178 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1pnmA1 LYS 179 H -0.36 0.60 -0.01 -0.55 8.42 8.10 1pnmA1 LYS 179 HA -0.56 0.12 0.62 -0.75 4.32 3.74 1pnmA1 LYS 179 HB2 -0.45 -0.02 -0.07 -0.04 1.87 1.29 1pnmA1 LYS 179 HB3 -1.04 0.00 0.12 -0.04 1.79 0.84 1pnmA1 LYS 179 HG2 -0.24 -0.11 -0.00 -0.04 1.46 1.07 1pnmA1 LYS 179 HG3 -0.30 -0.03 -0.00 -0.04 1.46 1.09 1pnmA1 LYS 179 HD2 -0.33 0.21 -0.08 -0.04 1.69 1.44 1pnmA1 LYS 179 HD3 -0.30 -0.00 0.03 -0.04 1.68 1.36 1pnmA1 LYS 179 HE2 -0.10 -0.11 -0.03 -0.04 2.99 2.71 1pnmA1 LYS 179 HE3 -0.09 -0.02 -0.05 -0.04 2.99 2.79 1pnmA1 TRP 180 H -0.35 0.13 -0.24 -0.55 7.97 6.97 1pnmA1 TRP 180 HA -0.07 0.04 0.55 -0.75 4.62 4.39 1pnmA1 TRP 180 HB2 -0.04 0.01 0.06 -0.04 3.23 3.22 1pnmA1 TRP 180 HB3 -0.06 0.23 0.07 -0.04 3.23 3.44 1pnmA1 TRP 180 HD1 -0.03 -0.06 -0.71 -0.04 7.22 6.38 1pnmA1 TRP 180 HE1 -0.02 -0.03 -0.15 -0.04 10.20 9.96 1pnmA1 TRP 180 HE3 -0.06 0.16 -0.09 -0.04 7.59 7.56 1pnmA1 TRP 180 HZ2 -0.02 -0.03 -0.04 -0.04 7.44 7.30 1pnmA1 TRP 180 HZ3 -0.04 0.06 0.03 -0.04 7.13 7.15 1pnmA1 TRP 180 HH2 -0.03 -0.03 -0.01 -0.04 7.19 7.08 1pnmA1 LEU 181 H 0.19 0.09 0.19 -0.55 8.37 8.29 1pnmA1 LEU 181 HA 0.10 0.11 0.51 -0.75 4.35 4.31 1pnmA1 LEU 181 HB2 0.10 0.01 0.13 -0.04 1.64 1.84 1pnmA1 LEU 181 HB3 0.09 -0.04 0.13 -0.04 1.64 1.78 1pnmA1 LEU 181 HG 0.06 -0.01 -0.03 -0.04 1.64 1.62 1pnmA1 LEU 181 HD13 0.06 0.01 0.03 -0.04 0.93 0.98 1pnmA1 LEU 181 HD23 0.07 -0.00 0.01 -0.04 0.89 0.93 1pnmA1 VAL 182 H 0.16 0.16 0.13 -0.55 8.24 8.14 1pnmA1 VAL 182 HA 0.18 0.18 0.54 -0.75 4.13 4.28 1pnmA1 VAL 182 HB 0.02 -0.04 0.01 -0.04 2.12 2.07 1pnmA1 VAL 182 HG13 0.06 0.02 -0.09 -0.04 0.97 0.92 1pnmA1 VAL 182 HG23 0.02 -0.02 -0.07 -0.04 0.95 0.84 1pnmA1 ASN 183 H -0.01 0.29 0.06 -0.55 8.53 8.32 1pnmA1 ASN 183 HA -0.40 0.16 0.66 -0.75 4.76 4.43 1pnmA1 ASN 183 HB2 -1.68 0.12 -0.09 -0.04 2.88 1.19 1pnmA1 ASN 183 HB3 -0.25 0.01 0.07 -0.04 2.79 2.58 1pnmA1 ASN 183 HD21 -0.57 0.01 -0.04 -0.04 7.03 6.39 1pnmA1 ASN 183 HD22 -1.69 0.07 -0.03 -0.04 7.74 6.05 1pnmA1 PRO 184 HA -0.05 0.14 0.35 -0.51 4.44 4.37 1pnmA1 PRO 184 HB2 -0.06 0.05 0.01 -0.04 2.28 2.24 1pnmA1 PRO 184 HB3 -0.05 0.03 0.08 -0.04 2.02 2.04 1pnmA1 PRO 184 HG2 -0.11 0.05 0.04 -0.04 2.03 1.97 1pnmA1 PRO 184 HG3 -0.08 0.05 0.03 -0.04 2.03 1.99 1pnmA1 PRO 184 HD2 -0.23 0.13 0.18 -0.04 3.68 3.72 1pnmA1 PRO 184 HD3 -0.14 0.18 -0.02 -0.04 3.65 3.63 1pnmA1 SER 185 H -0.14 0.05 -0.33 -0.55 8.46 7.49 1pnmA1 SER 185 HA -0.05 0.16 0.69 -0.75 4.49 4.53 1pnmA1 SER 185 HB2 -0.06 0.01 0.09 -0.04 3.95 3.94 1pnmA1 SER 185 HB3 -0.09 -0.02 0.02 -0.04 3.93 3.79 1pnmA1 ALA 186 H -0.06 0.31 -0.17 -0.55 8.40 7.93 1pnmA1 ALA 186 HA 0.01 0.04 0.42 -0.75 4.34 4.05 1pnmA1 ALA 186 HB3 0.04 0.00 0.06 -0.04 1.41 1.47 1pnmA1 PRO 187 HA 0.00 0.02 0.50 -0.51 4.44 4.44 1pnmA1 PRO 187 HB2 0.01 -0.00 0.05 -0.04 2.28 2.30 1pnmA1 PRO 187 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1pnmA1 PRO 187 HG2 0.02 -0.00 0.09 -0.04 2.03 2.10 1pnmA1 PRO 187 HG3 0.01 0.06 0.11 -0.04 2.03 2.17 1pnmA1 PRO 187 HD2 0.03 0.06 0.20 -0.04 3.68 3.93 1pnmA1 PRO 187 HD3 0.02 0.13 0.25 -0.04 3.65 4.00 1pnmA1 THR 188 H 0.00 0.13 0.15 -0.55 8.28 8.02 1pnmA1 THR 188 HA 0.01 0.15 0.86 -0.75 4.39 4.65 1pnmA1 THR 188 HB 0.01 -0.11 0.05 -0.04 4.32 4.23 1pnmA1 THR 188 HG23 0.01 0.08 -0.09 -0.04 1.22 1.18 1pnmA1 THR 189 H 0.01 0.14 0.11 -0.55 8.28 8.00 1pnmA1 THR 189 HA 0.00 0.09 0.46 -0.75 4.39 4.19 1pnmA1 THR 189 HB 0.00 -0.02 0.11 -0.04 4.32 4.37 1pnmA1 THR 189 HG23 0.00 -0.00 -0.05 -0.04 1.22 1.13 1pnmA1 ILE 190 H 0.00 0.08 -0.05 -0.55 8.25 7.73 1pnmA1 ILE 190 HA 0.00 0.07 0.73 -0.75 4.18 4.22 1pnmA1 ILE 190 HB 0.00 0.01 0.08 -0.04 1.89 1.94 1pnmA1 ILE 190 HG12 0.00 0.02 -0.03 -0.04 1.49 1.44 1pnmA1 ILE 190 HG13 0.00 -0.10 -0.10 -0.04 1.21 0.98 1pnmA1 ILE 190 HG23 0.00 0.06 -0.11 -0.04 0.93 0.84 1pnmA1 ILE 190 HD13 0.01 0.00 -0.02 -0.04 0.88 0.83 1pnmA1 ALA 191 H 0.00 0.10 0.12 -0.55 8.40 8.07 1pnmA1 ALA 191 HA -0.00 0.12 0.37 -0.75 4.34 4.07 1pnmA1 ALA 191 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.46 1pnmA1 VAL 192 H -0.00 0.14 0.16 -0.55 8.24 7.99 1pnmA1 VAL 192 HA -0.00 0.20 0.34 -0.75 4.13 3.91 1pnmA1 VAL 192 HB -0.01 0.02 0.02 -0.04 2.12 2.11 1pnmA1 VAL 192 HG13 -0.01 0.02 0.06 -0.04 0.97 1.00 1pnmA1 VAL 192 HG23 -0.01 -0.01 0.08 -0.04 0.95 0.97 1pnmA1 GLN 193 H -0.00 0.03 -0.17 -0.55 8.47 7.78 1pnmA1 GLN 193 HA -0.00 0.06 0.23 -0.75 4.36 3.89 1pnmA1 GLN 193 HB2 -0.00 0.01 -0.19 -0.04 2.15 1.93 1pnmA1 GLN 193 HB3 -0.00 0.04 0.01 -0.04 2.02 2.03 1pnmA1 GLN 193 HG2 -0.00 0.03 -0.01 -0.04 2.40 2.38 1pnmA1 GLN 193 HG3 -0.00 0.01 0.02 -0.04 2.39 2.37 1pnmA1 GLN 193 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 1pnmA1 GLN 193 HE22 -0.00 0.06 -0.04 -0.04 7.69 7.67 1pnmA1 GLU 194 H -0.00 0.06 -0.43 -0.55 8.60 7.68 1pnmA1 GLU 194 HA 0.00 0.04 0.58 -0.75 4.29 4.16 1pnmA1 GLU 194 HB2 0.00 0.14 0.02 -0.04 2.09 2.21 1pnmA1 GLU 194 HB3 0.00 -0.03 0.01 -0.04 1.99 1.93 1pnmA1 GLU 194 HG2 -0.00 -0.11 0.01 -0.04 2.34 2.20 1pnmA1 GLU 194 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 1pnmA1 SER 195 H 0.00 0.50 -0.13 -0.55 8.46 8.29 1pnmA1 SER 195 HA 0.00 0.14 0.03 -0.75 4.49 3.90 1pnmA1 SER 195 HB2 0.00 -0.04 0.08 -0.04 3.95 3.95 1pnmA1 SER 195 HB3 0.00 0.32 0.31 -0.04 3.93 4.52