============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 24 1.040 -10.634 14.968 -4.156 -99.200 -91.000 TRP6 24 1.020 -11.184 17.177 -3.554 -99.200 -91.000 PHE 31 1.000 -3.946 11.805 -2.491 -99.200 -91.000 TYR 33 0.840 0.528 19.688 -9.603 -99.200 -91.000 PHE 34 1.000 1.104 17.618 -1.055 -99.200 -91.000 TRP 57 1.040 1.137 15.196 12.027 -99.200 -91.000 TRP6 57 1.020 3.208 14.922 10.860 -99.200 -91.000 PHE 58 1.000 -2.170 14.008 14.807 -99.200 -91.000 HIS 87 0.900 11.046 16.403 9.849 -99.200 -91.000 PHE 88 1.000 12.288 22.373 12.846 -99.200 -91.000 TRP 113 1.040 6.188 23.984 -1.745 -99.200 -91.000 TRP6 113 1.020 4.775 24.469 -3.604 -99.200 -91.000 TYR 121 0.840 -4.745 25.791 2.101 -99.200 -91.000 HIS 127 0.900 3.718 36.641 5.005 -99.200 -91.000 HIS 130 0.900 6.990 36.791 -5.675 -99.200 -91.000 PHE 134 1.000 2.728 26.496 -7.644 -99.200 -91.000 PHE 142 1.000 -16.236 15.022 -5.705 -99.200 -91.000 PHE 147 1.000 -17.330 24.093 2.341 -99.200 -91.000 PHE 148 1.000 -7.812 27.823 -1.138 -99.200 -91.000 TYR 156 0.840 -3.322 35.552 -4.048 -99.200 -91.000 TYR 162 0.840 5.408 28.300 -12.256 -99.200 -91.000 TYR 177 0.840 -6.894 15.897 -11.770 -99.200 -91.000 PHE 179 1.000 -2.384 19.202 -12.276 -99.200 -91.000 TYR 182 0.840 -5.477 31.394 -9.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ghwA1 VAL 1 HA -0.02 0.20 0.25 -0.75 4.13 3.81 3ghwA1 VAL 1 HB -0.02 -0.10 0.00 -0.04 2.12 1.96 3ghwA1 VAL 1 HG13 -0.04 0.01 -0.15 -0.04 0.97 0.75 3ghwA1 VAL 1 HG23 -0.03 -0.04 -0.05 -0.04 0.95 0.79 3ghwA1 GLY 2 H -0.03 0.72 0.15 -0.55 8.43 8.73 3ghwA1 GLY 2 HA2 -0.01 0.08 0.67 -0.51 4.01 4.25 3ghwA1 GLY 2 HA3 -0.03 -0.20 0.33 -0.51 4.01 3.60 3ghwA1 SER 3 H -0.08 0.01 0.09 -0.55 8.46 7.93 3ghwA1 SER 3 HA -0.11 0.12 0.36 -0.75 4.49 4.10 3ghwA1 SER 3 HB2 -0.20 0.04 0.06 -0.04 3.95 3.81 3ghwA1 SER 3 HB3 -0.10 -0.02 0.09 -0.04 3.93 3.86 3ghwA1 LEU 4 H -0.17 0.21 0.25 -0.55 8.37 8.12 3ghwA1 LEU 4 HA -0.19 0.17 0.93 -0.75 4.35 4.51 3ghwA1 LEU 4 HB2 -0.08 0.04 0.04 -0.04 1.64 1.60 3ghwA1 LEU 4 HB3 -0.05 0.14 0.21 -0.04 1.64 1.89 3ghwA1 LEU 4 HG -0.05 -0.02 -0.23 -0.04 1.64 1.30 3ghwA1 LEU 4 HD13 -0.11 -0.02 -0.01 -0.04 0.93 0.75 3ghwA1 LEU 4 HD23 -0.14 0.00 -0.06 -0.04 0.89 0.65 3ghwA1 ASN 5 H -0.23 0.40 0.35 -0.55 8.53 8.50 3ghwA1 ASN 5 HA -0.11 0.20 1.05 -0.75 4.76 5.15 3ghwA1 ASN 5 HB2 -1.56 0.00 0.02 -0.04 2.88 1.30 3ghwA1 ASN 5 HB3 -0.72 0.03 -0.02 -0.04 2.79 2.04 3ghwA1 ASN 5 HD21 -0.53 -0.11 -0.31 -0.04 7.03 6.03 3ghwA1 ASN 5 HD22 -1.04 0.32 -0.15 -0.04 7.74 6.83 3ghwA1 CYS 6 H 0.16 0.67 0.51 -0.55 8.50 9.29 3ghwA1 CYS 6 HA 0.35 0.22 1.02 -0.75 4.58 5.42 3ghwA1 CYS 6 HB2 0.22 -0.05 0.12 -0.04 2.97 3.22 3ghwA1 CYS 6 HB3 0.41 0.00 0.03 -0.04 2.97 3.37 3ghwA1 ILE 7 H 0.53 0.61 0.33 -0.55 8.25 9.17 3ghwA1 ILE 7 HA 0.41 0.31 0.96 -0.75 4.18 5.11 3ghwA1 ILE 7 HB 0.50 0.03 -0.10 -0.04 1.89 2.28 3ghwA1 ILE 7 HG12 0.34 -0.08 -0.15 -0.04 1.49 1.56 3ghwA1 ILE 7 HG13 0.34 0.14 0.13 -0.04 1.21 1.77 3ghwA1 ILE 7 HG23 0.28 -0.00 -0.07 -0.04 0.93 1.10 3ghwA1 ILE 7 HD13 -0.29 -0.01 -0.06 -0.04 0.88 0.49 3ghwA1 VAL 8 H 0.18 0.69 0.39 -0.55 8.24 8.96 3ghwA1 VAL 8 HA 0.19 0.10 0.68 -0.75 4.13 4.34 3ghwA1 VAL 8 HB -0.42 0.02 -0.29 -0.04 2.12 1.39 3ghwA1 VAL 8 HG13 -0.82 0.00 -0.20 -0.04 0.97 -0.09 3ghwA1 VAL 8 HG23 -0.18 0.02 -0.07 -0.04 0.95 0.68 3ghwA1 ALA 9 H 0.14 0.25 0.21 -0.55 8.40 8.46 3ghwA1 ALA 9 HA -0.04 0.19 0.90 -0.75 4.34 4.64 3ghwA1 ALA 9 HB3 0.06 0.00 0.04 -0.04 1.41 1.47 3ghwA1 VAL 10 H -0.16 0.67 0.33 -0.55 8.24 8.52 3ghwA1 VAL 10 HA 0.22 0.35 1.01 -0.75 4.13 4.96 3ghwA1 VAL 10 HB -0.18 -0.05 -0.36 -0.04 2.12 1.49 3ghwA1 VAL 10 HG13 -0.15 0.01 -0.09 -0.04 0.97 0.69 3ghwA1 VAL 10 HG23 0.10 0.06 -0.21 -0.04 0.95 0.86 3ghwA1 SER 11 H 0.30 0.48 0.27 -0.55 8.46 8.96 3ghwA1 SER 11 HA 0.01 0.29 0.85 -0.75 4.49 4.88 3ghwA1 SER 11 HB2 0.35 0.15 0.30 -0.04 3.95 4.72 3ghwA1 SER 11 HB3 0.58 0.06 0.12 -0.04 3.93 4.65 3ghwA1 GLN 12 H 0.09 0.58 0.26 -0.55 8.47 8.85 3ghwA1 GLN 12 HA 0.04 0.11 0.33 -0.75 4.36 4.09 3ghwA1 GLN 12 HB2 0.02 0.07 -0.03 -0.04 2.15 2.17 3ghwA1 GLN 12 HB3 0.04 -0.11 -0.15 -0.04 2.02 1.76 3ghwA1 GLN 12 HG2 0.03 -0.01 -0.13 -0.04 2.40 2.25 3ghwA1 GLN 12 HG3 0.01 0.04 -0.03 -0.04 2.39 2.37 3ghwA1 GLN 12 HE21 -0.02 -0.01 -0.03 -0.04 6.97 6.87 3ghwA1 GLN 12 HE22 0.00 0.01 -0.07 -0.04 7.69 7.59 3ghwA1 ASN 13 H 0.14 0.02 -0.15 -0.55 8.53 8.00 3ghwA1 ASN 13 HA 0.11 0.21 0.63 -0.75 4.76 4.95 3ghwA1 ASN 13 HB2 0.18 0.05 0.17 -0.04 2.88 3.23 3ghwA1 ASN 13 HB3 0.11 -0.00 0.06 -0.04 2.79 2.91 3ghwA1 ASN 13 HD21 0.23 0.53 0.08 -0.04 7.03 7.83 3ghwA1 ASN 13 HD22 0.30 -0.00 0.03 -0.04 7.74 8.03 3ghwA1 MET 14 H 0.16 0.55 -0.61 -0.55 8.47 8.02 3ghwA1 MET 14 HA 0.19 0.12 0.20 -0.75 4.52 4.28 3ghwA1 MET 14 HB2 0.30 0.19 -0.01 -0.04 2.15 2.59 3ghwA1 MET 14 HB3 0.29 -0.01 0.21 -0.04 2.03 2.48 3ghwA1 MET 14 HG2 0.12 0.01 -0.28 -0.04 2.63 2.44 3ghwA1 MET 14 HG3 0.12 -0.02 -0.10 -0.04 2.56 2.52 3ghwA1 MET 14 HE3 0.21 -0.00 -0.11 -0.04 2.10 2.16 3ghwA1 GLY 15 H 0.24 -0.03 -0.26 -0.55 8.43 7.83 3ghwA1 GLY 15 HA2 -0.36 0.15 0.61 -0.51 4.01 3.90 3ghwA1 GLY 15 HA3 -0.03 0.05 0.29 -0.51 4.01 3.81 3ghwA1 ILE 16 H -0.18 0.55 0.48 -0.55 8.25 8.56 3ghwA1 ILE 16 HA 0.12 0.29 1.05 -0.75 4.18 4.89 3ghwA1 ILE 16 HB 0.14 0.01 0.11 -0.04 1.89 2.11 3ghwA1 ILE 16 HG12 0.09 -0.04 -0.44 -0.04 1.49 1.06 3ghwA1 ILE 16 HG13 0.02 -0.01 -0.27 -0.04 1.21 0.91 3ghwA1 ILE 16 HG23 0.20 0.05 -0.19 -0.04 0.93 0.94 3ghwA1 ILE 16 HD13 0.33 -0.03 -0.15 -0.04 0.88 0.99 3ghwA1 GLY 17 H -0.25 0.26 0.37 -0.55 8.43 8.26 3ghwA1 GLY 17 HA2 -0.29 0.37 0.93 -0.51 4.01 4.51 3ghwA1 GLY 17 HA3 -0.15 -0.08 0.20 -0.51 4.01 3.47 3ghwA1 LYS 18 H -0.20 0.89 0.11 -0.55 8.42 8.66 3ghwA1 LYS 18 HA -0.10 -0.13 0.54 -0.75 4.32 3.87 3ghwA1 LYS 18 HB2 -0.13 0.08 0.01 -0.04 1.87 1.79 3ghwA1 LYS 18 HB3 -0.14 0.15 -0.08 -0.04 1.79 1.67 3ghwA1 LYS 18 HG2 -0.05 0.02 -0.23 -0.04 1.46 1.16 3ghwA1 LYS 18 HG3 -0.04 -0.11 -0.06 -0.04 1.46 1.21 3ghwA1 LYS 18 HD2 -0.00 -0.06 -0.14 -0.04 1.69 1.45 3ghwA1 LYS 18 HD3 -0.01 0.29 -0.18 -0.04 1.68 1.74 3ghwA1 LYS 18 HE2 -0.06 0.08 -0.07 -0.04 2.99 2.89 3ghwA1 LYS 18 HE3 -0.03 -0.04 -0.11 -0.04 2.99 2.76 3ghwA1 ASN 19 H -0.05 0.11 0.07 -0.55 8.53 8.11 3ghwA1 ASN 19 HA -0.03 0.02 0.31 -0.75 4.76 4.31 3ghwA1 ASN 19 HB2 -0.05 0.17 -0.14 -0.04 2.88 2.82 3ghwA1 ASN 19 HB3 -0.03 0.03 0.13 -0.04 2.79 2.88 3ghwA1 ASN 19 HD21 -0.01 0.00 -0.07 -0.04 7.03 6.91 3ghwA1 ASN 19 HD22 -0.03 0.06 -0.09 -0.04 7.74 7.64 3ghwA1 GLY 20 H -0.06 -0.04 -0.27 -0.55 8.43 7.51 3ghwA1 GLY 20 HA2 -0.04 -0.07 0.21 -0.51 4.01 3.60 3ghwA1 GLY 20 HA3 -0.04 0.12 0.29 -0.51 4.01 3.88 3ghwA1 ASP 21 H -0.11 0.31 -0.33 -0.55 8.40 7.71 3ghwA1 ASP 21 HA -0.12 0.16 0.63 -0.75 4.63 4.53 3ghwA1 ASP 21 HB2 -0.09 0.04 -0.21 -0.04 2.71 2.41 3ghwA1 ASP 21 HB3 -0.13 0.10 0.03 -0.04 2.70 2.66 3ghwA1 LEU 22 H -0.25 0.14 0.15 -0.55 8.37 7.86 3ghwA1 LEU 22 HA -0.60 0.20 0.75 -0.75 4.35 3.95 3ghwA1 LEU 22 HB2 -0.67 0.11 0.07 -0.04 1.64 1.11 3ghwA1 LEU 22 HB3 -1.73 -0.04 0.08 -0.04 1.64 -0.09 3ghwA1 LEU 22 HG -0.17 -0.03 0.06 -0.04 1.64 1.46 3ghwA1 LEU 22 HD13 -0.03 -0.01 -0.00 -0.04 0.93 0.85 3ghwA1 LEU 22 HD23 -0.23 0.02 0.01 -0.04 0.89 0.64 3ghwA1 PRO 23 HA -0.30 0.12 0.38 -0.51 4.44 4.14 3ghwA1 PRO 23 HB2 -0.12 -0.03 -0.18 -0.04 2.28 1.90 3ghwA1 PRO 23 HB3 -0.07 0.25 -0.13 -0.04 2.02 2.03 3ghwA1 PRO 23 HG2 -0.30 -0.01 -0.38 -0.04 2.03 1.30 3ghwA1 PRO 23 HG3 -0.35 -0.06 -0.36 -0.04 2.03 1.21 3ghwA1 PRO 23 HD2 -2.76 0.11 -0.00 -0.04 3.68 0.99 3ghwA1 PRO 23 HD3 -0.88 0.33 -0.15 -0.04 3.65 2.90 3ghwA1 TRP 24 H -1.53 0.07 -0.30 -0.55 7.97 5.67 3ghwA1 TRP 24 HA -0.67 0.16 0.66 -0.75 4.62 4.02 3ghwA1 TRP 24 HB2 -0.54 0.12 -0.06 -0.04 3.23 2.71 3ghwA1 TRP 24 HB3 -1.76 -0.05 -0.10 -0.04 3.23 1.28 3ghwA1 TRP 24 HD1 -0.36 0.22 -0.23 -0.04 7.22 6.81 3ghwA1 TRP 24 HE1 -0.36 -0.04 -0.07 -0.04 10.20 9.70 3ghwA1 TRP 24 HE3 -0.73 0.00 -0.18 -0.04 7.59 6.64 3ghwA1 TRP 24 HZ2 -0.16 0.00 -0.07 -0.04 7.44 7.17 3ghwA1 TRP 24 HZ3 -0.07 -0.07 -0.05 -0.04 7.13 6.90 3ghwA1 TRP 24 HH2 -0.10 0.29 0.02 -0.04 7.19 7.36 3ghwA1 PRO 25 HA -0.02 0.11 0.41 -0.51 4.44 4.43 3ghwA1 PRO 25 HB2 0.04 0.06 -0.01 -0.04 2.28 2.32 3ghwA1 PRO 25 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 3ghwA1 PRO 25 HG2 0.08 0.03 -0.03 -0.04 2.03 2.07 3ghwA1 PRO 25 HG3 0.10 0.04 0.05 -0.04 2.03 2.18 3ghwA1 PRO 25 HD2 0.09 0.05 0.14 -0.04 3.68 3.91 3ghwA1 PRO 25 HD3 0.12 0.15 0.16 -0.04 3.65 4.04 3ghwA1 PRO 26 HA -0.07 0.03 0.27 -0.51 4.44 4.16 3ghwA1 PRO 26 HB2 0.09 -0.03 0.07 -0.04 2.28 2.36 3ghwA1 PRO 26 HB3 0.25 0.03 0.03 -0.04 2.02 2.30 3ghwA1 PRO 26 HG2 0.06 0.04 0.09 -0.04 2.03 2.17 3ghwA1 PRO 26 HG3 0.10 0.09 0.08 -0.04 2.03 2.26 3ghwA1 PRO 26 HD2 0.03 0.08 0.18 -0.04 3.68 3.94 3ghwA1 PRO 26 HD3 0.01 0.18 0.21 -0.04 3.65 4.00 3ghwA1 LEU 27 H -0.40 0.20 0.07 -0.55 8.37 7.69 3ghwA1 LEU 27 HA -0.05 0.12 0.73 -0.75 4.35 4.40 3ghwA1 LEU 27 HB2 -0.38 -0.04 0.17 -0.04 1.64 1.34 3ghwA1 LEU 27 HB3 -0.21 -0.08 0.05 -0.04 1.64 1.35 3ghwA1 LEU 27 HG -0.07 0.23 -0.15 -0.04 1.64 1.62 3ghwA1 LEU 27 HD13 -0.66 -0.01 -0.09 -0.04 0.93 0.13 3ghwA1 LEU 27 HD23 -0.03 0.03 -0.16 -0.04 0.89 0.68 3ghwA1 ARG 28 H 0.04 0.25 0.03 -0.55 8.46 8.23 3ghwA1 ARG 28 HA 0.21 0.10 0.16 -0.75 4.34 4.05 3ghwA1 ARG 28 HB2 0.12 0.08 0.03 -0.04 1.90 2.09 3ghwA1 ARG 28 HB3 0.08 0.02 0.11 -0.04 1.80 1.96 3ghwA1 ARG 28 HG2 0.07 0.03 -0.02 -0.04 1.67 1.71 3ghwA1 ARG 28 HG3 0.09 -0.02 -0.25 -0.04 1.67 1.45 3ghwA1 ARG 28 HD2 0.06 0.04 -0.05 -0.04 3.22 3.22 3ghwA1 ARG 28 HD3 0.09 -0.02 -0.13 -0.04 3.22 3.12 3ghwA1 ASN 29 H 0.09 0.09 -0.11 -0.55 8.53 8.06 3ghwA1 ASN 29 HA 0.14 0.15 0.59 -0.75 4.76 4.89 3ghwA1 ASN 29 HB2 0.18 -0.02 -0.00 -0.04 2.88 3.00 3ghwA1 ASN 29 HB3 0.18 0.07 0.01 -0.04 2.79 3.01 3ghwA1 ASN 29 HD21 0.06 0.04 0.02 -0.04 7.03 7.10 3ghwA1 ASN 29 HD22 0.08 0.02 0.00 -0.04 7.74 7.80 3ghwA1 GLU 30 H 0.03 0.08 -0.35 -0.55 8.60 7.81 3ghwA1 GLU 30 HA 0.23 0.09 0.51 -0.75 4.29 4.36 3ghwA1 GLU 30 HB2 -0.49 -0.07 0.03 -0.04 2.09 1.51 3ghwA1 GLU 30 HB3 -0.34 0.09 0.04 -0.04 1.99 1.74 3ghwA1 GLU 30 HG2 -0.31 0.00 -0.04 -0.04 2.34 1.95 3ghwA1 GLU 30 HG3 -0.87 0.01 -0.08 -0.04 2.34 1.37 3ghwA1 PHE 31 H 0.01 0.53 -0.04 -0.55 8.34 8.30 3ghwA1 PHE 31 HA 0.10 0.05 0.46 -0.75 4.62 4.47 3ghwA1 PHE 31 HB2 0.05 0.08 0.10 -0.04 3.15 3.33 3ghwA1 PHE 31 HB3 0.04 0.03 -0.07 -0.04 3.06 3.02 3ghwA1 PHE 31 HD2 -0.03 -0.01 -0.05 -0.04 7.28 7.15 3ghwA1 PHE 31 HE2 -0.07 0.00 -0.02 -0.04 7.38 7.26 3ghwA1 PHE 31 HZ -0.09 0.04 -0.00 -0.04 7.32 7.22 3ghwA1 ARG 32 H 0.23 0.43 -0.25 -0.55 8.46 8.31 3ghwA1 ARG 32 HA 0.12 0.07 0.58 -0.75 4.34 4.36 3ghwA1 ARG 32 HB2 0.14 0.03 0.19 -0.04 1.90 2.22 3ghwA1 ARG 32 HB3 0.09 -0.02 0.01 -0.04 1.80 1.84 3ghwA1 ARG 32 HG2 0.13 0.10 0.06 -0.04 1.67 1.92 3ghwA1 ARG 32 HG3 0.09 -0.06 0.00 -0.04 1.67 1.66 3ghwA1 ARG 32 HD2 0.06 0.01 0.01 -0.04 3.22 3.26 3ghwA1 ARG 32 HD3 0.05 -0.01 -0.01 -0.04 3.22 3.21 3ghwA1 TYR 33 H 0.29 0.43 -0.25 -0.55 8.29 8.20 3ghwA1 TYR 33 HA -0.06 0.03 0.46 -0.75 4.56 4.23 3ghwA1 TYR 33 HB2 0.02 -0.02 0.10 -0.04 3.06 3.13 3ghwA1 TYR 33 HB3 0.15 0.12 0.18 -0.04 2.98 3.39 3ghwA1 TYR 33 HD2 -0.14 0.01 -0.07 -0.04 7.15 6.91 3ghwA1 TYR 33 HE2 -0.13 0.03 -0.07 -0.04 6.85 6.64 3ghwA1 PHE 34 H 0.35 0.50 -0.08 -0.55 8.34 8.55 3ghwA1 PHE 34 HA -0.25 0.00 0.46 -0.75 4.62 4.07 3ghwA1 PHE 34 HB2 0.10 -0.06 0.06 -0.04 3.15 3.22 3ghwA1 PHE 34 HB3 0.12 0.12 0.18 -0.04 3.06 3.43 3ghwA1 PHE 34 HD2 -0.02 0.01 -0.12 -0.04 7.28 7.11 3ghwA1 PHE 34 HE2 -0.04 0.02 -0.08 -0.04 7.38 7.23 3ghwA1 PHE 34 HZ -0.04 -0.00 -0.08 -0.04 7.32 7.16 3ghwA1 GLN 35 H 0.12 0.50 -0.28 -0.55 8.47 8.26 3ghwA1 GLN 35 HA -0.29 0.04 0.27 -0.75 4.36 3.62 3ghwA1 GLN 35 HB2 0.07 -0.01 0.08 -0.04 2.15 2.25 3ghwA1 GLN 35 HB3 -0.00 0.08 0.16 -0.04 2.02 2.22 3ghwA1 GLN 35 HG2 -0.09 0.01 -0.28 -0.04 2.40 2.00 3ghwA1 GLN 35 HG3 -0.06 0.02 -0.02 -0.04 2.39 2.29 3ghwA1 GLN 35 HE21 0.00 -0.06 -0.02 -0.04 6.97 6.86 3ghwA1 GLN 35 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.66 3ghwA1 ARG 36 H -0.17 0.56 -0.07 -0.55 8.46 8.23 3ghwA1 ARG 36 HA -0.17 0.01 0.46 -0.75 4.34 3.88 3ghwA1 ARG 36 HB2 -0.09 -0.03 0.12 -0.04 1.90 1.87 3ghwA1 ARG 36 HB3 -0.19 0.04 0.19 -0.04 1.80 1.79 3ghwA1 ARG 36 HG2 -0.16 0.04 -0.21 -0.04 1.67 1.30 3ghwA1 ARG 36 HG3 -0.10 -0.04 0.04 -0.04 1.67 1.53 3ghwA1 ARG 36 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 3ghwA1 ARG 36 HD3 -0.03 -0.05 0.00 -0.04 3.22 3.10 3ghwA1 MET 37 H -0.62 0.64 -0.12 -0.55 8.47 7.82 3ghwA1 MET 37 HA -0.47 0.02 0.37 -0.75 4.52 3.69 3ghwA1 MET 37 HB2 -1.05 0.03 0.08 -0.04 2.15 1.17 3ghwA1 MET 37 HB3 -1.11 -0.04 -0.06 -0.04 2.03 0.78 3ghwA1 MET 37 HG2 -1.18 0.19 0.06 -0.04 2.63 1.66 3ghwA1 MET 37 HG3 -1.23 -0.09 -0.05 -0.04 2.56 1.14 3ghwA1 MET 37 HE3 -0.15 -0.01 -0.08 -0.04 2.10 1.82 3ghwA1 THR 38 H -1.02 0.56 -0.13 -0.55 8.28 7.14 3ghwA1 THR 38 HA -2.10 0.04 0.40 -0.75 4.39 1.98 3ghwA1 THR 38 HB -0.74 -0.06 -0.03 -0.04 4.32 3.45 3ghwA1 THR 38 HG23 -1.35 -0.03 -0.05 -0.04 1.22 -0.24 3ghwA1 THR 39 H -0.42 0.38 -0.33 -0.55 8.28 7.36 3ghwA1 THR 39 HA -0.14 0.11 0.49 -0.75 4.39 4.09 3ghwA1 THR 39 HB -0.15 -0.01 0.09 -0.04 4.32 4.20 3ghwA1 THR 39 HG23 -0.06 -0.03 -0.04 -0.04 1.22 1.06 3ghwA1 THR 40 H -0.19 0.40 -0.16 -0.55 8.28 7.79 3ghwA1 THR 40 HA -0.04 -0.05 0.19 -0.75 4.39 3.73 3ghwA1 THR 40 HB -0.07 0.04 0.14 -0.04 4.32 4.39 3ghwA1 THR 40 HG23 -0.01 -0.05 -0.12 -0.04 1.22 1.00 3ghwA1 SER 41 H -0.00 0.22 0.21 -0.55 8.46 8.35 3ghwA1 SER 41 HA 0.05 0.07 0.86 -0.75 4.49 4.72 3ghwA1 SER 41 HB2 0.04 -0.00 -0.06 -0.04 3.95 3.88 3ghwA1 SER 41 HB3 0.02 0.12 0.15 -0.04 3.93 4.17 3ghwA1 SER 42 H 0.04 0.16 0.08 -0.55 8.46 8.19 3ghwA1 SER 42 HA 0.01 0.12 0.46 -0.75 4.49 4.33 3ghwA1 SER 42 HB2 0.02 -0.01 0.10 -0.04 3.95 4.02 3ghwA1 SER 42 HB3 0.03 0.02 0.04 -0.04 3.93 3.98 3ghwA1 VAL 43 H 0.02 0.04 -0.26 -0.55 8.24 7.49 3ghwA1 VAL 43 HA 0.01 0.09 0.56 -0.75 4.13 4.04 3ghwA1 VAL 43 HB 0.01 -0.02 0.01 -0.04 2.12 2.08 3ghwA1 VAL 43 HG13 0.01 0.07 -0.18 -0.04 0.97 0.83 3ghwA1 VAL 43 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.85 3ghwA1 GLU 44 H 0.01 0.09 0.16 -0.55 8.60 8.31 3ghwA1 GLU 44 HA 0.00 0.03 0.38 -0.75 4.29 3.96 3ghwA1 GLU 44 HB2 0.00 -0.01 0.13 -0.04 2.09 2.17 3ghwA1 GLU 44 HB3 0.00 -0.01 0.10 -0.04 1.99 2.04 3ghwA1 GLU 44 HG2 0.00 0.05 0.02 -0.04 2.34 2.38 3ghwA1 GLU 44 HG3 0.00 0.01 0.14 -0.04 2.34 2.45 3ghwA1 GLY 45 H 0.00 0.09 0.21 -0.55 8.43 8.19 3ghwA1 GLY 45 HA2 0.00 -0.05 0.35 -0.51 4.01 3.81 3ghwA1 GLY 45 HA3 0.00 0.02 0.34 -0.51 4.01 3.86 3ghwA1 LYS 46 H 0.01 0.30 -0.11 -0.55 8.42 8.06 3ghwA1 LYS 46 HA 0.01 0.27 0.83 -0.75 4.32 4.66 3ghwA1 LYS 46 HB2 0.01 -0.10 -0.11 -0.04 1.87 1.63 3ghwA1 LYS 46 HB3 0.01 -0.00 -0.19 -0.04 1.79 1.56 3ghwA1 LYS 46 HG2 0.00 0.24 -0.24 -0.04 1.46 1.42 3ghwA1 LYS 46 HG3 0.00 0.01 -0.42 -0.04 1.46 1.02 3ghwA1 LYS 46 HD2 0.00 -0.18 -0.26 -0.04 1.69 1.21 3ghwA1 LYS 46 HD3 0.00 0.11 -0.67 -0.04 1.68 1.07 3ghwA1 LYS 46 HE2 -0.00 0.22 -0.13 -0.04 2.99 3.04 3ghwA1 LYS 46 HE3 0.00 -0.11 -0.12 -0.04 2.99 2.72 3ghwA1 GLN 47 H 0.01 0.68 0.37 -0.55 8.47 8.98 3ghwA1 GLN 47 HA 0.02 0.17 0.74 -0.75 4.36 4.53 3ghwA1 GLN 47 HB2 0.02 -0.04 0.03 -0.04 2.15 2.12 3ghwA1 GLN 47 HB3 0.03 0.09 0.08 -0.04 2.02 2.18 3ghwA1 GLN 47 HG2 0.01 0.12 0.15 -0.04 2.40 2.64 3ghwA1 GLN 47 HG3 0.00 -0.06 -0.14 -0.04 2.39 2.15 3ghwA1 GLN 47 HE21 0.00 -0.11 -0.06 -0.04 6.97 6.76 3ghwA1 GLN 47 HE22 0.00 0.00 -0.01 -0.04 7.69 7.64 3ghwA1 ASN 48 H 0.04 0.31 0.22 -0.55 8.53 8.56 3ghwA1 ASN 48 HA 0.08 0.04 0.89 -0.75 4.76 5.02 3ghwA1 ASN 48 HB2 0.11 0.20 0.14 -0.04 2.88 3.29 3ghwA1 ASN 48 HB3 0.35 0.05 0.09 -0.04 2.79 3.24 3ghwA1 ASN 48 HD21 0.20 0.24 -0.26 -0.04 7.03 7.17 3ghwA1 ASN 48 HD22 0.09 0.46 -0.34 -0.04 7.74 7.91 3ghwA1 LEU 49 H 0.10 0.66 0.38 -0.55 8.37 8.96 3ghwA1 LEU 49 HA 0.10 0.16 0.93 -0.75 4.35 4.79 3ghwA1 LEU 49 HB2 0.02 0.02 0.01 -0.04 1.64 1.65 3ghwA1 LEU 49 HB3 0.03 0.02 0.17 -0.04 1.64 1.82 3ghwA1 LEU 49 HG 0.04 -0.07 -0.42 -0.04 1.64 1.16 3ghwA1 LEU 49 HD13 0.04 0.04 -0.11 -0.04 0.93 0.86 3ghwA1 LEU 49 HD23 -0.05 -0.02 -0.13 -0.04 0.89 0.65 3ghwA1 VAL 50 H 0.13 0.77 0.33 -0.55 8.24 8.92 3ghwA1 VAL 50 HA 0.19 0.30 1.03 -0.75 4.13 4.90 3ghwA1 VAL 50 HB 0.17 -0.04 0.02 -0.04 2.12 2.23 3ghwA1 VAL 50 HG13 0.06 0.01 -0.11 -0.04 0.97 0.89 3ghwA1 VAL 50 HG23 0.15 -0.00 0.00 -0.04 0.95 1.06 3ghwA1 ILE 51 H 0.13 0.70 0.36 -0.55 8.25 8.90 3ghwA1 ILE 51 HA 0.06 0.26 0.92 -0.75 4.18 4.67 3ghwA1 ILE 51 HB 0.04 -0.02 0.09 -0.04 1.89 1.97 3ghwA1 ILE 51 HG12 0.01 -0.00 -0.15 -0.04 1.49 1.31 3ghwA1 ILE 51 HG13 0.04 0.04 -0.37 -0.04 1.21 0.88 3ghwA1 ILE 51 HG23 0.00 -0.04 -0.19 -0.04 0.93 0.66 3ghwA1 ILE 51 HD13 -0.02 -0.00 -0.17 -0.04 0.88 0.64 3ghwA1 MET 52 H 0.04 0.56 0.35 -0.55 8.47 8.87 3ghwA1 MET 52 HA 0.01 0.20 0.83 -0.75 4.52 4.80 3ghwA1 MET 52 HB2 0.07 -0.03 -0.01 -0.04 2.15 2.13 3ghwA1 MET 52 HB3 0.11 0.05 -0.28 -0.04 2.03 1.88 3ghwA1 MET 52 HG2 0.12 0.12 0.01 -0.04 2.63 2.84 3ghwA1 MET 52 HG3 0.16 0.03 -0.20 -0.04 2.56 2.51 3ghwA1 MET 52 HE3 0.24 0.01 -0.15 -0.04 2.10 2.15 3ghwA1 GLY 53 H -0.01 0.53 0.53 -0.55 8.43 8.93 3ghwA1 GLY 53 HA2 0.02 0.18 0.83 -0.51 4.01 4.53 3ghwA1 GLY 53 HA3 0.02 -0.15 0.53 -0.51 4.01 3.90 3ghwA1 LYS 54 H 0.06 0.23 0.31 -0.55 8.42 8.46 3ghwA1 LYS 54 HA 0.11 0.14 0.37 -0.75 4.32 4.19 3ghwA1 LYS 54 HB2 0.08 0.15 0.23 -0.04 1.87 2.28 3ghwA1 LYS 54 HB3 0.11 -0.10 0.20 -0.04 1.79 1.97 3ghwA1 LYS 54 HG2 0.39 0.02 -0.13 -0.04 1.46 1.70 3ghwA1 LYS 54 HG3 0.29 0.06 0.05 -0.04 1.46 1.82 3ghwA1 LYS 54 HD2 0.16 0.06 -0.00 -0.04 1.69 1.87 3ghwA1 LYS 54 HD3 0.09 -0.08 0.05 -0.04 1.68 1.71 3ghwA1 LYS 54 HE2 0.08 -0.06 0.05 -0.04 2.99 3.01 3ghwA1 LYS 54 HE3 0.07 0.04 -0.02 -0.04 2.99 3.04 3ghwA1 LYS 55 H 0.11 -0.01 -0.05 -0.55 8.42 7.91 3ghwA1 LYS 55 HA 0.21 0.15 0.39 -0.75 4.32 4.32 3ghwA1 LYS 55 HB2 0.07 0.00 0.12 -0.04 1.87 2.02 3ghwA1 LYS 55 HB3 0.05 0.06 -0.06 -0.04 1.79 1.80 3ghwA1 LYS 55 HG2 0.04 0.04 0.01 -0.04 1.46 1.51 3ghwA1 LYS 55 HG3 0.10 0.08 0.05 -0.04 1.46 1.65 3ghwA1 LYS 55 HD2 0.07 0.04 0.02 -0.04 1.69 1.77 3ghwA1 LYS 55 HD3 0.07 0.00 0.13 -0.04 1.68 1.84 3ghwA1 LYS 55 HE2 0.04 -0.06 0.03 -0.04 2.99 2.95 3ghwA1 LYS 55 HE3 0.03 0.06 0.01 -0.04 2.99 3.05 3ghwA1 THR 56 H 0.08 -0.08 -0.34 -0.55 8.28 7.38 3ghwA1 THR 56 HA 0.01 0.08 0.29 -0.75 4.39 4.02 3ghwA1 THR 56 HB 0.05 0.05 -0.04 -0.04 4.32 4.33 3ghwA1 THR 56 HG23 0.01 0.08 -0.15 -0.04 1.22 1.11 3ghwA1 TRP 57 H 0.21 0.42 -0.19 -0.55 7.97 7.86 3ghwA1 TRP 57 HA -0.14 0.03 0.37 -0.75 4.62 4.12 3ghwA1 TRP 57 HB2 -0.17 -0.03 0.02 -0.04 3.23 3.01 3ghwA1 TRP 57 HB3 -0.28 0.08 0.14 -0.04 3.23 3.13 3ghwA1 TRP 57 HD1 -2.27 -0.04 -0.12 -0.04 7.22 4.76 3ghwA1 TRP 57 HE1 -0.61 0.01 -0.10 -0.04 10.20 9.45 3ghwA1 TRP 57 HE3 -0.13 -0.02 -0.09 -0.04 7.59 7.31 3ghwA1 TRP 57 HZ2 -0.19 0.33 -0.17 -0.04 7.44 7.38 3ghwA1 TRP 57 HZ3 -0.14 -0.06 -0.04 -0.04 7.13 6.85 3ghwA1 TRP 57 HH2 -0.20 0.13 -0.39 -0.04 7.19 6.68 3ghwA1 PHE 58 H 0.22 0.35 -0.14 -0.55 8.34 8.21 3ghwA1 PHE 58 HA -0.24 0.13 0.46 -0.75 4.62 4.21 3ghwA1 PHE 58 HB2 0.05 -0.02 0.12 -0.04 3.15 3.26 3ghwA1 PHE 58 HB3 -0.00 -0.02 0.11 -0.04 3.06 3.10 3ghwA1 PHE 58 HD2 0.10 0.05 0.02 -0.04 7.28 7.42 3ghwA1 PHE 58 HE2 0.16 -0.04 0.00 -0.04 7.38 7.46 3ghwA1 PHE 58 HZ 0.15 -0.05 0.01 -0.04 7.32 7.40 3ghwA1 SER 59 H -0.00 0.26 -0.44 -0.55 8.46 7.74 3ghwA1 SER 59 HA -0.05 0.08 0.60 -0.75 4.49 4.37 3ghwA1 SER 59 HB2 -0.07 0.08 0.10 -0.04 3.95 4.02 3ghwA1 SER 59 HB3 -0.02 -0.08 0.05 -0.04 3.93 3.84 3ghwA1 ILE 60 H -0.28 0.46 -0.26 -0.55 8.25 7.62 3ghwA1 ILE 60 HA -0.25 0.03 0.58 -0.75 4.18 3.79 3ghwA1 ILE 60 HB -0.52 0.12 0.04 -0.04 1.89 1.49 3ghwA1 ILE 60 HG12 -0.24 -0.06 -0.05 -0.04 1.49 1.10 3ghwA1 ILE 60 HG13 -0.20 0.09 -0.03 -0.04 1.21 1.02 3ghwA1 ILE 60 HG23 -0.30 0.01 -0.22 -0.04 0.93 0.38 3ghwA1 ILE 60 HD13 -0.14 -0.03 -0.08 -0.04 0.88 0.59 3ghwA1 PRO 61 HA -0.14 0.03 0.37 -0.51 4.44 4.19 3ghwA1 PRO 61 HB2 -0.17 -0.07 0.03 -0.04 2.28 2.03 3ghwA1 PRO 61 HB3 -0.12 -0.01 0.06 -0.04 2.02 1.90 3ghwA1 PRO 61 HG2 -0.21 -0.00 0.08 -0.04 2.03 1.86 3ghwA1 PRO 61 HG3 -0.15 0.07 0.10 -0.04 2.03 2.01 3ghwA1 PRO 61 HD2 -0.28 0.06 0.18 -0.04 3.68 3.60 3ghwA1 PRO 61 HD3 -0.22 0.30 0.30 -0.04 3.65 3.98 3ghwA1 GLU 62 H -0.12 0.12 0.19 -0.55 8.60 8.23 3ghwA1 GLU 62 HA -0.24 0.16 0.25 -0.75 4.29 3.70 3ghwA1 GLU 62 HB2 -0.07 0.04 0.15 -0.04 2.09 2.16 3ghwA1 GLU 62 HB3 -0.07 -0.07 0.11 -0.04 1.99 1.92 3ghwA1 GLU 62 HG2 -0.07 0.07 0.06 -0.04 2.34 2.35 3ghwA1 GLU 62 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.26 3ghwA1 LYS 63 H -0.10 -0.00 -0.27 -0.55 8.42 7.49 3ghwA1 LYS 63 HA -0.07 0.10 0.39 -0.75 4.32 3.99 3ghwA1 LYS 63 HB2 -0.06 0.02 0.04 -0.04 1.87 1.84 3ghwA1 LYS 63 HB3 -0.06 -0.05 0.06 -0.04 1.79 1.70 3ghwA1 LYS 63 HG2 -0.09 -0.10 -0.06 -0.04 1.46 1.16 3ghwA1 LYS 63 HG3 -0.10 0.10 -0.24 -0.04 1.46 1.18 3ghwA1 LYS 63 HD2 -0.05 0.01 -0.04 -0.04 1.69 1.57 3ghwA1 LYS 63 HD3 -0.06 -0.03 -0.02 -0.04 1.68 1.53 3ghwA1 LYS 63 HE2 -0.09 -0.01 -0.04 -0.04 2.99 2.81 3ghwA1 LYS 63 HE3 -0.08 0.05 -0.10 -0.04 2.99 2.82 3ghwA1 ASN 64 H -0.16 0.54 -0.45 -0.55 8.53 7.91 3ghwA1 ASN 64 HA -0.10 0.14 0.77 -0.75 4.76 4.82 3ghwA1 ASN 64 HB2 -0.20 0.12 -0.00 -0.04 2.88 2.75 3ghwA1 ASN 64 HB3 -0.15 -0.06 0.09 -0.04 2.79 2.64 3ghwA1 ASN 64 HD21 -0.17 -0.06 -0.04 -0.04 7.03 6.73 3ghwA1 ASN 64 HD22 -0.24 0.01 -0.01 -0.04 7.74 7.46 3ghwA1 ARG 65 H -0.20 0.43 -0.25 -0.55 8.46 7.89 3ghwA1 ARG 65 HA -0.27 -0.01 0.47 -0.75 4.34 3.78 3ghwA1 ARG 65 HB2 -0.38 0.04 0.03 -0.04 1.90 1.54 3ghwA1 ARG 65 HB3 -0.87 -0.05 -0.06 -0.04 1.80 0.78 3ghwA1 ARG 65 HG2 -0.77 -0.07 -0.27 -0.04 1.67 0.53 3ghwA1 ARG 65 HG3 -0.53 0.10 -0.38 -0.04 1.67 0.81 3ghwA1 ARG 65 HD2 -3.15 -0.12 -0.10 -0.04 3.22 -0.20 3ghwA1 ARG 65 HD3 -1.16 0.31 -0.05 -0.04 3.22 2.27 3ghwA1 PRO 66 HA 0.08 -0.05 0.29 -0.51 4.44 4.26 3ghwA1 PRO 66 HB2 0.06 0.07 0.00 -0.04 2.28 2.37 3ghwA1 PRO 66 HB3 -0.01 0.16 0.14 -0.04 2.02 2.27 3ghwA1 PRO 66 HG2 0.08 -0.05 -0.06 -0.04 2.03 1.96 3ghwA1 PRO 66 HG3 0.05 0.03 0.10 -0.04 2.03 2.17 3ghwA1 PRO 66 HD2 0.03 0.08 0.44 -0.04 3.68 4.19 3ghwA1 PRO 66 HD3 0.06 0.06 0.23 -0.04 3.65 3.96 3ghwA1 LEU 67 H 0.09 0.00 0.07 -0.55 8.37 7.98 3ghwA1 LEU 67 HA -0.01 0.18 0.61 -0.75 4.35 4.38 3ghwA1 LEU 67 HB2 0.09 -0.05 0.05 -0.04 1.64 1.68 3ghwA1 LEU 67 HB3 0.05 0.05 -0.04 -0.04 1.64 1.66 3ghwA1 LEU 67 HG 0.02 -0.07 0.03 -0.04 1.64 1.58 3ghwA1 LEU 67 HD13 0.21 -0.01 -0.06 -0.04 0.93 1.03 3ghwA1 LEU 67 HD23 -0.00 0.06 -0.01 -0.04 0.89 0.89 3ghwA1 LYS 68 H -0.00 0.08 0.17 -0.55 8.42 8.12 3ghwA1 LYS 68 HA 0.05 0.07 0.09 -0.75 4.32 3.78 3ghwA1 LYS 68 HB2 0.01 -0.04 0.05 -0.04 1.87 1.84 3ghwA1 LYS 68 HB3 0.00 0.08 0.09 -0.04 1.79 1.93 3ghwA1 LYS 68 HG2 -0.01 -0.02 0.11 -0.04 1.46 1.50 3ghwA1 LYS 68 HG3 -0.01 0.01 -0.08 -0.04 1.46 1.33 3ghwA1 LYS 68 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 3ghwA1 LYS 68 HD3 -0.01 0.03 0.02 -0.04 1.68 1.67 3ghwA1 LYS 68 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3ghwA1 LYS 68 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 3ghwA1 GLY 69 H 0.04 0.12 0.15 -0.55 8.43 8.19 3ghwA1 GLY 69 HA2 0.01 -0.03 0.36 -0.51 4.01 3.84 3ghwA1 GLY 69 HA3 -0.00 0.07 0.37 -0.51 4.01 3.93 3ghwA1 ARG 70 H 0.07 0.36 -0.30 -0.55 8.46 8.04 3ghwA1 ARG 70 HA 0.05 0.20 0.75 -0.75 4.34 4.58 3ghwA1 ARG 70 HB2 0.05 0.06 -0.18 -0.04 1.90 1.80 3ghwA1 ARG 70 HB3 0.07 -0.05 -0.16 -0.04 1.80 1.62 3ghwA1 ARG 70 HG2 -0.04 0.12 -0.16 -0.04 1.67 1.55 3ghwA1 ARG 70 HG3 -0.04 0.05 -0.44 -0.04 1.67 1.20 3ghwA1 ARG 70 HD2 -0.12 -0.12 -0.24 -0.04 3.22 2.70 3ghwA1 ARG 70 HD3 -0.25 -0.06 -0.59 -0.04 3.22 2.28 3ghwA1 ILE 71 H 0.09 0.68 0.29 -0.55 8.25 8.77 3ghwA1 ILE 71 HA 0.22 0.07 0.73 -0.75 4.18 4.44 3ghwA1 ILE 71 HB 0.10 -0.01 0.15 -0.04 1.89 2.09 3ghwA1 ILE 71 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.38 3ghwA1 ILE 71 HG13 0.04 0.03 -0.09 -0.04 1.21 1.14 3ghwA1 ILE 71 HG23 0.27 -0.02 -0.12 -0.04 0.93 1.02 3ghwA1 ILE 71 HD13 0.04 0.01 -0.11 -0.04 0.88 0.77 3ghwA1 ASN 72 H 0.89 0.17 0.22 -0.55 8.53 9.26 3ghwA1 ASN 72 HA 0.17 0.25 0.98 -0.75 4.76 5.41 3ghwA1 ASN 72 HB2 -0.12 -0.05 0.26 -0.04 2.88 2.92 3ghwA1 ASN 72 HB3 0.15 -0.02 -0.01 -0.04 2.79 2.88 3ghwA1 ASN 72 HD21 0.16 0.35 -0.05 -0.04 7.03 7.45 3ghwA1 ASN 72 HD22 0.27 0.05 -0.26 -0.04 7.74 7.76 3ghwA1 LEU 73 H 0.10 0.80 0.37 -0.55 8.37 9.09 3ghwA1 LEU 73 HA 0.04 0.19 1.02 -0.75 4.35 4.85 3ghwA1 LEU 73 HB2 0.11 0.02 -0.16 -0.04 1.64 1.57 3ghwA1 LEU 73 HB3 0.05 0.04 0.08 -0.04 1.64 1.77 3ghwA1 LEU 73 HG 0.08 -0.01 -0.30 -0.04 1.64 1.37 3ghwA1 LEU 73 HD13 -0.07 0.01 -0.16 -0.04 0.93 0.67 3ghwA1 LEU 73 HD23 -0.00 -0.04 -0.42 -0.04 0.89 0.39 3ghwA1 VAL 74 H -0.13 0.67 0.36 -0.55 8.24 8.60 3ghwA1 VAL 74 HA -0.07 0.31 1.03 -0.75 4.13 4.65 3ghwA1 VAL 74 HB -0.33 0.02 0.17 -0.04 2.12 1.94 3ghwA1 VAL 74 HG13 -0.16 -0.02 -0.20 -0.04 0.97 0.55 3ghwA1 VAL 74 HG23 -0.77 0.01 -0.12 -0.04 0.95 0.03 3ghwA1 LEU 75 H -0.02 0.63 0.35 -0.55 8.37 8.79 3ghwA1 LEU 75 HA -0.02 0.34 0.91 -0.75 4.35 4.83 3ghwA1 LEU 75 HB2 -0.00 -0.16 0.09 -0.04 1.64 1.53 3ghwA1 LEU 75 HB3 -0.00 -0.03 -0.13 -0.04 1.64 1.44 3ghwA1 LEU 75 HG -0.01 0.08 -0.21 -0.04 1.64 1.47 3ghwA1 LEU 75 HD13 -0.01 -0.03 -0.21 -0.04 0.93 0.64 3ghwA1 LEU 75 HD23 -0.01 -0.01 -0.32 -0.04 0.89 0.51 3ghwA1 SER 76 H -0.01 0.74 0.23 -0.55 8.46 8.88 3ghwA1 SER 76 HA 0.01 -0.06 0.55 -0.75 4.49 4.24 3ghwA1 SER 76 HB2 0.01 0.09 -0.01 -0.04 3.95 4.00 3ghwA1 SER 76 HB3 -0.01 0.13 -0.09 -0.04 3.93 3.91 3ghwA1 ARG 77 H 0.01 0.09 0.17 -0.55 8.46 8.17 3ghwA1 ARG 77 HA 0.00 0.25 0.83 -0.75 4.34 4.68 3ghwA1 ARG 77 HB2 0.01 -0.05 0.11 -0.04 1.90 1.92 3ghwA1 ARG 77 HB3 0.01 0.06 0.14 -0.04 1.80 1.97 3ghwA1 ARG 77 HG2 0.00 0.08 0.10 -0.04 1.67 1.82 3ghwA1 ARG 77 HG3 0.01 -0.14 -0.04 -0.04 1.67 1.45 3ghwA1 ARG 77 HD2 0.01 0.07 0.08 -0.04 3.22 3.33 3ghwA1 ARG 77 HD3 0.01 -0.06 0.04 -0.04 3.22 3.17 3ghwA1 GLU 78 H 0.01 -0.10 0.06 -0.55 8.60 8.03 3ghwA1 GLU 78 HA 0.00 0.21 0.66 -0.75 4.29 4.41 3ghwA1 GLU 78 HB2 0.01 -0.09 0.07 -0.04 2.09 2.05 3ghwA1 GLU 78 HB3 0.01 0.05 -0.04 -0.04 1.99 1.97 3ghwA1 GLU 78 HG2 0.01 0.07 -0.00 -0.04 2.34 2.37 3ghwA1 GLU 78 HG3 0.01 -0.11 0.01 -0.04 2.34 2.21 3ghwA1 LEU 79 H 0.01 -0.13 -0.08 -0.55 8.37 7.63 3ghwA1 LEU 79 HA 0.01 0.04 0.49 -0.75 4.35 4.14 3ghwA1 LEU 79 HB2 -0.02 0.00 -0.11 -0.04 1.64 1.47 3ghwA1 LEU 79 HB3 -0.01 0.16 -0.00 -0.04 1.64 1.74 3ghwA1 LEU 79 HG 0.04 -0.17 0.03 -0.04 1.64 1.49 3ghwA1 LEU 79 HD13 0.01 0.03 -0.03 -0.04 0.93 0.91 3ghwA1 LEU 79 HD23 0.06 0.02 -0.02 -0.04 0.89 0.91 3ghwA1 LYS 80 H -0.00 0.08 0.13 -0.55 8.42 8.08 3ghwA1 LYS 80 HA -0.01 0.18 0.64 -0.75 4.32 4.38 3ghwA1 LYS 80 HB2 -0.00 -0.03 0.04 -0.04 1.87 1.83 3ghwA1 LYS 80 HB3 -0.01 0.01 -0.00 -0.04 1.79 1.75 3ghwA1 LYS 80 HG2 -0.00 0.04 -0.04 -0.04 1.46 1.42 3ghwA1 LYS 80 HG3 -0.00 0.04 -0.05 -0.04 1.46 1.41 3ghwA1 LYS 80 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 3ghwA1 LYS 80 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 3ghwA1 LYS 80 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3ghwA1 LYS 80 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3ghwA1 GLU 81 H -0.02 0.17 0.01 -0.55 8.60 8.21 3ghwA1 GLU 81 HA -0.04 0.14 0.41 -0.75 4.29 4.06 3ghwA1 GLU 81 HB2 -0.04 0.09 0.05 -0.04 2.09 2.15 3ghwA1 GLU 81 HB3 -0.02 0.06 -0.13 -0.04 1.99 1.85 3ghwA1 GLU 81 HG2 -0.02 -0.19 -0.15 -0.04 2.34 1.95 3ghwA1 GLU 81 HG3 -0.03 0.16 -0.35 -0.04 2.34 2.08 3ghwA1 PRO 82 HA -0.21 0.03 0.30 -0.51 4.44 4.05 3ghwA1 PRO 82 HB2 -0.19 0.17 -0.25 -0.04 2.28 1.97 3ghwA1 PRO 82 HB3 -0.27 -0.01 -0.34 -0.04 2.02 1.35 3ghwA1 PRO 82 HG2 -0.16 0.21 -0.19 -0.04 2.03 1.84 3ghwA1 PRO 82 HG3 -0.11 -0.15 -0.27 -0.04 2.03 1.46 3ghwA1 PRO 82 HD2 -0.08 0.12 0.10 -0.04 3.68 3.78 3ghwA1 PRO 82 HD3 -0.06 0.10 0.08 -0.04 3.65 3.73 3ghwA1 PRO 83 HA -0.01 0.01 0.41 -0.51 4.44 4.34 3ghwA1 PRO 83 HB2 -0.29 0.15 -0.08 -0.04 2.28 2.01 3ghwA1 PRO 83 HB3 0.09 -0.01 0.09 -0.04 2.02 2.15 3ghwA1 PRO 83 HG2 -1.43 0.03 0.02 -0.04 2.03 0.62 3ghwA1 PRO 83 HG3 -0.27 -0.02 0.06 -0.04 2.03 1.75 3ghwA1 PRO 83 HD2 -0.66 0.09 0.12 -0.04 3.68 3.20 3ghwA1 PRO 83 HD3 -0.30 0.10 0.15 -0.04 3.65 3.56 3ghwA1 GLN 84 H 0.09 0.05 0.13 -0.55 8.47 8.19 3ghwA1 GLN 84 HA 0.02 0.07 0.50 -0.75 4.36 4.19 3ghwA1 GLN 84 HB2 0.06 -0.00 0.12 -0.04 2.15 2.29 3ghwA1 GLN 84 HB3 0.13 -0.04 0.12 -0.04 2.02 2.19 3ghwA1 GLN 84 HG2 0.09 0.07 -0.30 -0.04 2.40 2.22 3ghwA1 GLN 84 HG3 0.05 -0.00 -0.01 -0.04 2.39 2.38 3ghwA1 GLN 84 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.92 3ghwA1 GLN 84 HE22 0.03 0.03 -0.03 -0.04 7.69 7.68 3ghwA1 GLY 85 H 0.03 0.12 0.14 -0.55 8.43 8.17 3ghwA1 GLY 85 HA2 0.06 -0.00 0.35 -0.51 4.01 3.90 3ghwA1 GLY 85 HA3 0.21 0.14 0.56 -0.51 4.01 4.42 3ghwA1 ALA 86 H -0.20 0.52 -0.45 -0.55 8.40 7.72 3ghwA1 ALA 86 HA -0.49 0.04 0.51 -0.75 4.34 3.65 3ghwA1 ALA 86 HB3 -1.12 -0.01 -0.02 -0.04 1.41 0.21 3ghwA1 HIS 87 H -0.29 0.45 0.36 -0.55 8.41 8.39 3ghwA1 HIS 87 HA -0.28 0.17 0.83 -0.75 4.63 4.59 3ghwA1 HIS 87 HB2 0.03 0.04 0.14 -0.04 3.26 3.44 3ghwA1 HIS 87 HB3 -0.33 -0.01 0.06 -0.04 3.20 2.87 3ghwA1 HIS 87 HD2 -0.08 0.02 -0.10 -0.04 6.97 6.77 3ghwA1 HIS 87 HE1 0.06 0.22 0.11 -0.04 7.75 8.09 3ghwA1 PHE 88 H -0.02 0.38 0.39 -0.55 8.34 8.53 3ghwA1 PHE 88 HA -0.04 0.21 0.89 -0.75 4.62 4.92 3ghwA1 PHE 88 HB2 -0.02 -0.05 -0.07 -0.04 3.15 2.97 3ghwA1 PHE 88 HB3 -0.03 -0.02 -0.08 -0.04 3.06 2.89 3ghwA1 PHE 88 HD2 0.02 -0.05 -0.11 -0.04 7.28 7.10 3ghwA1 PHE 88 HE2 -0.02 -0.01 -0.07 -0.04 7.38 7.24 3ghwA1 PHE 88 HZ -0.02 0.03 -0.08 -0.04 7.32 7.22 3ghwA1 LEU 89 H 0.12 0.30 0.17 -0.55 8.37 8.41 3ghwA1 LEU 89 HA -0.05 0.30 0.94 -0.75 4.35 4.79 3ghwA1 LEU 89 HB2 -0.09 -0.02 -0.27 -0.04 1.64 1.21 3ghwA1 LEU 89 HB3 -0.02 0.01 -0.05 -0.04 1.64 1.53 3ghwA1 LEU 89 HG -0.02 -0.02 -0.44 -0.04 1.64 1.13 3ghwA1 LEU 89 HD13 -0.06 0.05 -0.11 -0.04 0.93 0.78 3ghwA1 LEU 89 HD23 -0.03 0.05 -0.51 -0.04 0.89 0.37 3ghwA1 SER 90 H -0.01 0.59 0.34 -0.55 8.46 8.83 3ghwA1 SER 90 HA 0.01 0.22 0.85 -0.75 4.49 4.81 3ghwA1 SER 90 HB2 -0.01 -0.02 -0.09 -0.04 3.95 3.79 3ghwA1 SER 90 HB3 -0.01 -0.16 -0.01 -0.04 3.93 3.71 3ghwA1 ARG 91 H 0.00 0.15 0.14 -0.55 8.46 8.20 3ghwA1 ARG 91 HA -0.00 0.24 0.48 -0.75 4.34 4.30 3ghwA1 ARG 91 HB2 0.00 -0.02 0.07 -0.04 1.90 1.91 3ghwA1 ARG 91 HB3 0.00 -0.01 0.11 -0.04 1.80 1.86 3ghwA1 ARG 91 HG2 0.00 0.15 0.05 -0.04 1.67 1.83 3ghwA1 ARG 91 HG3 0.00 -0.04 -0.10 -0.04 1.67 1.49 3ghwA1 ARG 91 HD2 0.00 0.09 -0.01 -0.04 3.22 3.26 3ghwA1 ARG 91 HD3 0.00 -0.03 0.01 -0.04 3.22 3.16 3ghwA1 SER 92 H -0.00 0.22 -0.02 -0.55 8.46 8.11 3ghwA1 SER 92 HA 0.01 0.16 0.45 -0.75 4.49 4.34 3ghwA1 SER 92 HB2 0.01 -0.00 0.14 -0.04 3.95 4.05 3ghwA1 SER 92 HB3 0.01 0.22 -0.11 -0.04 3.93 4.01 3ghwA1 LEU 93 H 0.01 0.21 0.09 -0.55 8.37 8.13 3ghwA1 LEU 93 HA -0.01 0.12 0.43 -0.75 4.35 4.13 3ghwA1 LEU 93 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.64 3ghwA1 LEU 93 HB3 0.01 0.01 0.07 -0.04 1.64 1.70 3ghwA1 LEU 93 HG -0.06 0.04 -0.26 -0.04 1.64 1.32 3ghwA1 LEU 93 HD13 -0.05 0.00 -0.03 -0.04 0.93 0.81 3ghwA1 LEU 93 HD23 -0.02 0.03 -0.10 -0.04 0.89 0.76 3ghwA1 ASP 94 H 0.02 0.08 -0.11 -0.55 8.40 7.84 3ghwA1 ASP 94 HA 0.03 0.16 0.34 -0.75 4.63 4.42 3ghwA1 ASP 94 HB2 0.02 -0.09 0.08 -0.04 2.71 2.68 3ghwA1 ASP 94 HB3 0.03 0.08 -0.02 -0.04 2.70 2.75 3ghwA1 ASP 95 H 0.00 -0.02 -0.38 -0.55 8.40 7.46 3ghwA1 ASP 95 HA -0.00 0.12 0.25 -0.75 4.63 4.24 3ghwA1 ASP 95 HB2 -0.00 -0.12 0.08 -0.04 2.71 2.63 3ghwA1 ASP 95 HB3 -0.01 0.08 -0.03 -0.04 2.70 2.70 3ghwA1 ALA 96 H -0.02 0.39 -0.19 -0.55 8.40 8.04 3ghwA1 ALA 96 HA -0.05 0.04 0.41 -0.75 4.34 3.99 3ghwA1 ALA 96 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33 3ghwA1 LEU 97 H -0.04 0.49 -0.17 -0.55 8.37 8.11 3ghwA1 LEU 97 HA -0.06 0.10 0.42 -0.75 4.35 4.06 3ghwA1 LEU 97 HB2 -0.03 0.01 0.08 -0.04 1.64 1.66 3ghwA1 LEU 97 HB3 -0.04 0.05 0.00 -0.04 1.64 1.61 3ghwA1 LEU 97 HG -0.10 0.04 -0.01 -0.04 1.64 1.52 3ghwA1 LEU 97 HD13 -0.36 -0.01 -0.09 -0.04 0.93 0.43 3ghwA1 LEU 97 HD23 -0.10 0.01 -0.09 -0.04 0.89 0.66 3ghwA1 LYS 98 H -0.02 0.48 -0.14 -0.55 8.42 8.19 3ghwA1 LYS 98 HA -0.01 0.08 0.43 -0.75 4.32 4.07 3ghwA1 LYS 98 HB2 -0.01 0.06 0.15 -0.04 1.87 2.03 3ghwA1 LYS 98 HB3 -0.01 -0.04 -0.00 -0.04 1.79 1.69 3ghwA1 LYS 98 HG2 0.01 0.00 0.02 -0.04 1.46 1.45 3ghwA1 LYS 98 HG3 0.01 0.14 0.03 -0.04 1.46 1.60 3ghwA1 LYS 98 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.58 3ghwA1 LYS 98 HD3 0.00 0.00 -0.03 -0.04 1.68 1.62 3ghwA1 LYS 98 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.90 3ghwA1 LYS 98 HE3 0.02 0.01 -0.08 -0.04 2.99 2.90 3ghwA1 LEU 99 H -0.06 0.40 -0.35 -0.55 8.37 7.82 3ghwA1 LEU 99 HA -0.07 -0.04 0.30 -0.75 4.35 3.78 3ghwA1 LEU 99 HB2 -0.09 0.14 0.20 -0.04 1.64 1.85 3ghwA1 LEU 99 HB3 -0.19 0.08 -0.04 -0.04 1.64 1.44 3ghwA1 LEU 99 HG -0.06 -0.04 0.02 -0.04 1.64 1.52 3ghwA1 LEU 99 HD13 -0.24 -0.01 -0.08 -0.04 0.93 0.56 3ghwA1 LEU 99 HD23 -0.09 -0.01 0.02 -0.04 0.89 0.77 3ghwA1 THR 100 H -0.08 0.33 -0.41 -0.55 8.28 7.57 3ghwA1 THR 100 HA -0.12 -0.01 0.28 -0.75 4.39 3.78 3ghwA1 THR 100 HB -0.06 0.05 0.01 -0.04 4.32 4.28 3ghwA1 THR 100 HG23 -0.09 0.01 -0.02 -0.04 1.22 1.09 3ghwA1 GLU 101 H -0.05 0.36 -0.51 -0.55 8.60 7.85 3ghwA1 GLU 101 HA -0.03 0.17 0.70 -0.75 4.29 4.39 3ghwA1 GLU 101 HB2 -0.02 0.13 0.11 -0.04 2.09 2.28 3ghwA1 GLU 101 HB3 -0.01 -0.10 0.12 -0.04 1.99 1.96 3ghwA1 GLU 101 HG2 -0.01 0.05 0.01 -0.04 2.34 2.35 3ghwA1 GLU 101 HG3 -0.02 0.09 0.02 -0.04 2.34 2.40 3ghwA1 GLN 102 H -0.05 0.41 -0.21 -0.55 8.47 8.08 3ghwA1 GLN 102 HA -0.02 0.10 0.46 -0.75 4.36 4.14 3ghwA1 GLN 102 HB2 -0.04 0.09 0.13 -0.04 2.15 2.28 3ghwA1 GLN 102 HB3 -0.01 -0.08 0.15 -0.04 2.02 2.03 3ghwA1 GLN 102 HG2 -0.04 0.06 0.07 -0.04 2.40 2.44 3ghwA1 GLN 102 HG3 -0.02 -0.07 0.03 -0.04 2.39 2.29 3ghwA1 GLN 102 HE21 -0.01 -0.04 -0.11 -0.04 6.97 6.77 3ghwA1 GLN 102 HE22 -0.02 0.38 -0.07 -0.04 7.69 7.93 3ghwA1 PRO 103 HA -0.01 0.13 0.37 -0.51 4.44 4.42 3ghwA1 PRO 103 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 3ghwA1 PRO 103 HB3 0.00 0.04 0.12 -0.04 2.02 2.14 3ghwA1 PRO 103 HG2 0.00 0.02 0.11 -0.04 2.03 2.11 3ghwA1 PRO 103 HG3 -0.00 0.06 0.12 -0.04 2.03 2.17 3ghwA1 PRO 103 HD2 -0.00 0.05 0.21 -0.04 3.68 3.89 3ghwA1 PRO 103 HD3 -0.01 0.15 0.24 -0.04 3.65 3.99 3ghwA1 GLU 104 H 0.00 0.07 -0.20 -0.55 8.60 7.93 3ghwA1 GLU 104 HA 0.02 0.09 0.40 -0.75 4.29 4.05 3ghwA1 GLU 104 HB2 0.09 0.03 0.09 -0.04 2.09 2.27 3ghwA1 GLU 104 HB3 0.05 -0.05 0.08 -0.04 1.99 2.03 3ghwA1 GLU 104 HG2 -0.00 -0.06 -0.04 -0.04 2.34 2.20 3ghwA1 GLU 104 HG3 0.03 0.06 -0.17 -0.04 2.34 2.23 3ghwA1 LEU 105 H -0.03 0.33 -0.40 -0.55 8.37 7.72 3ghwA1 LEU 105 HA -0.03 0.15 0.96 -0.75 4.35 4.68 3ghwA1 LEU 105 HB2 -0.13 0.18 -0.03 -0.04 1.64 1.61 3ghwA1 LEU 105 HB3 -0.12 0.00 -0.03 -0.04 1.64 1.46 3ghwA1 LEU 105 HG -0.25 -0.10 -0.34 -0.04 1.64 0.91 3ghwA1 LEU 105 HD13 -0.59 -0.01 -0.21 -0.04 0.93 0.07 3ghwA1 LEU 105 HD23 -0.02 0.06 -0.04 -0.04 0.89 0.84 3ghwA1 ALA 106 H -0.03 0.46 0.04 -0.55 8.40 8.33 3ghwA1 ALA 106 HA -0.03 0.36 0.52 -0.75 4.34 4.44 3ghwA1 ALA 106 HB3 -0.01 -0.01 -0.04 -0.04 1.41 1.31 3ghwA1 ASN 107 H -0.01 0.07 -0.27 -0.55 8.53 7.77 3ghwA1 ASN 107 HA -0.01 0.36 1.09 -0.75 4.76 5.45 3ghwA1 ASN 107 HB2 -0.00 -0.04 0.03 -0.04 2.88 2.83 3ghwA1 ASN 107 HB3 -0.00 -0.01 0.15 -0.04 2.79 2.89 3ghwA1 ASN 107 HD21 -0.00 -0.00 -0.12 -0.04 7.03 6.86 3ghwA1 ASN 107 HD22 -0.00 -0.03 -0.09 -0.04 7.74 7.57 3ghwA1 LYS 108 H -0.01 0.44 -0.19 -0.55 8.42 8.10 3ghwA1 LYS 108 HA -0.00 0.22 0.88 -0.75 4.32 4.67 3ghwA1 LYS 108 HB2 -0.01 0.08 0.11 -0.04 1.87 2.02 3ghwA1 LYS 108 HB3 0.00 -0.08 0.04 -0.04 1.79 1.72 3ghwA1 LYS 108 HG2 0.00 0.02 -0.04 -0.04 1.46 1.40 3ghwA1 LYS 108 HG3 0.00 -0.11 -0.14 -0.04 1.46 1.16 3ghwA1 LYS 108 HD2 0.02 0.33 0.19 -0.04 1.69 2.19 3ghwA1 LYS 108 HD3 0.02 -0.08 0.04 -0.04 1.68 1.61 3ghwA1 LYS 108 HE2 0.02 -0.05 0.04 -0.04 2.99 2.97 3ghwA1 LYS 108 HE3 0.01 -0.06 0.00 -0.04 2.99 2.90 3ghwA1 VAL 109 H -0.01 0.34 0.03 -0.55 8.24 8.05 3ghwA1 VAL 109 HA 0.01 0.27 0.72 -0.75 4.13 4.37 3ghwA1 VAL 109 HB -0.03 0.13 0.13 -0.04 2.12 2.31 3ghwA1 VAL 109 HG13 -0.01 -0.01 -0.26 -0.04 0.97 0.65 3ghwA1 VAL 109 HG23 -0.04 -0.02 -0.05 -0.04 0.95 0.79 3ghwA1 ASP 110 H 0.02 0.55 0.13 -0.55 8.40 8.55 3ghwA1 ASP 110 HA 0.00 0.17 0.78 -0.75 4.63 4.83 3ghwA1 ASP 110 HB2 0.02 0.06 -0.01 -0.04 2.71 2.74 3ghwA1 ASP 110 HB3 0.03 -0.03 0.05 -0.04 2.70 2.71 3ghwA1 MET 111 H 0.05 0.11 0.12 -0.55 8.47 8.20 3ghwA1 MET 111 HA -0.11 0.10 0.50 -0.75 4.52 4.26 3ghwA1 MET 111 HB2 0.11 0.05 -0.00 -0.04 2.15 2.26 3ghwA1 MET 111 HB3 -0.41 0.09 -0.03 -0.04 2.03 1.64 3ghwA1 MET 111 HG2 -0.05 -0.09 0.01 -0.04 2.63 2.46 3ghwA1 MET 111 HG3 0.05 -0.13 0.08 -0.04 2.56 2.51 3ghwA1 MET 111 HE3 0.11 -0.06 0.05 -0.04 2.10 2.16 3ghwA1 VAL 112 H -0.22 0.82 0.35 -0.55 8.24 8.65 3ghwA1 VAL 112 HA 0.00 0.21 1.00 -0.75 4.13 4.58 3ghwA1 VAL 112 HB -0.12 0.01 0.18 -0.04 2.12 2.15 3ghwA1 VAL 112 HG13 -0.03 -0.04 -0.19 -0.04 0.97 0.67 3ghwA1 VAL 112 HG23 -0.05 0.01 -0.12 -0.04 0.95 0.75 3ghwA1 TRP 113 H 0.22 0.79 0.38 -0.55 7.97 8.81 3ghwA1 TRP 113 HA 0.01 0.27 0.94 -0.75 4.62 5.09 3ghwA1 TRP 113 HB2 -0.04 0.04 0.15 -0.04 3.23 3.34 3ghwA1 TRP 113 HB3 -0.02 -0.05 -0.08 -0.04 3.23 3.03 3ghwA1 TRP 113 HD1 -0.09 0.06 -0.17 -0.04 7.22 6.98 3ghwA1 TRP 113 HE1 -0.15 0.05 -0.09 -0.04 10.20 9.98 3ghwA1 TRP 113 HE3 -0.04 -0.05 -0.32 -0.04 7.59 7.14 3ghwA1 TRP 113 HZ2 -0.38 0.05 -0.08 -0.04 7.44 6.99 3ghwA1 TRP 113 HZ3 -0.38 -0.00 -0.18 -0.04 7.13 6.53 3ghwA1 TRP 113 HH2 -1.86 -0.04 -0.11 -0.04 7.19 5.13 3ghwA1 ILE 114 H 0.18 0.85 0.47 -0.55 8.25 9.20 3ghwA1 ILE 114 HA 0.12 0.13 0.90 -0.75 4.18 4.57 3ghwA1 ILE 114 HB 0.20 0.05 0.26 -0.04 1.89 2.35 3ghwA1 ILE 114 HG12 0.03 -0.06 -0.01 -0.04 1.49 1.40 3ghwA1 ILE 114 HG13 0.04 0.05 -0.09 -0.04 1.21 1.17 3ghwA1 ILE 114 HG23 0.05 -0.03 -0.13 -0.04 0.93 0.78 3ghwA1 ILE 114 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.78 3ghwA1 VAL 115 H 0.11 0.66 0.39 -0.55 8.24 8.85 3ghwA1 VAL 115 HA 0.35 0.29 0.92 -0.75 4.13 4.94 3ghwA1 VAL 115 HB 0.32 -0.02 0.16 -0.04 2.12 2.54 3ghwA1 VAL 115 HG13 0.35 0.04 -0.21 -0.04 0.97 1.10 3ghwA1 VAL 115 HG23 0.16 0.02 -0.08 -0.04 0.95 1.01 3ghwA1 GLY 116 H -0.32 0.04 -0.01 -0.55 8.43 7.60 3ghwA1 GLY 116 HA2 -1.38 0.09 0.29 -0.51 4.01 2.50 3ghwA1 GLY 116 HA3 -0.48 0.19 0.58 -0.51 4.01 3.79 3ghwA1 GLY 117 H -0.06 -0.09 0.16 -0.55 8.43 7.90 3ghwA1 GLY 117 HA2 -0.06 0.27 0.32 -0.51 4.01 4.03 3ghwA1 GLY 117 HA3 0.00 0.03 0.38 -0.51 4.01 3.92 3ghwA1 SER 118 H 0.09 0.18 0.15 -0.55 8.46 8.33 3ghwA1 SER 118 HA 0.28 0.17 0.23 -0.75 4.49 4.41 3ghwA1 SER 118 HB2 0.08 -0.10 0.21 -0.04 3.95 4.11 3ghwA1 SER 118 HB3 0.10 0.14 0.14 -0.04 3.93 4.26 3ghwA1 SER 119 H 0.04 0.03 -0.06 -0.55 8.46 7.92 3ghwA1 SER 119 HA 0.03 0.15 0.31 -0.75 4.49 4.23 3ghwA1 SER 119 HB2 0.02 -0.09 0.09 -0.04 3.95 3.92 3ghwA1 SER 119 HB3 0.02 0.06 -0.02 -0.04 3.93 3.95 3ghwA1 VAL 120 H -0.03 0.04 -0.26 -0.55 8.24 7.44 3ghwA1 VAL 120 HA 0.01 0.10 0.51 -0.75 4.13 4.00 3ghwA1 VAL 120 HB -0.02 -0.06 -0.04 -0.04 2.12 1.95 3ghwA1 VAL 120 HG13 -0.13 0.01 -0.23 -0.04 0.97 0.58 3ghwA1 VAL 120 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.84 3ghwA1 TYR 121 H -0.02 0.47 -0.11 -0.55 8.29 8.08 3ghwA1 TYR 121 HA 0.06 0.06 0.44 -0.75 4.56 4.37 3ghwA1 TYR 121 HB2 -0.07 0.08 0.12 -0.04 3.06 3.15 3ghwA1 TYR 121 HB3 -0.22 0.05 -0.06 -0.04 2.98 2.71 3ghwA1 TYR 121 HD2 0.21 -0.03 -0.14 -0.04 7.15 7.14 3ghwA1 TYR 121 HE2 0.25 0.10 -0.07 -0.04 6.85 7.08 3ghwA1 LYS 122 H 0.06 0.50 -0.15 -0.55 8.42 8.26 3ghwA1 LYS 122 HA -0.05 0.07 0.24 -0.75 4.32 3.83 3ghwA1 LYS 122 HB2 -0.02 0.01 0.11 -0.04 1.87 1.93 3ghwA1 LYS 122 HB3 0.02 0.04 0.16 -0.04 1.79 1.97 3ghwA1 LYS 122 HG2 0.01 0.02 -0.17 -0.04 1.46 1.28 3ghwA1 LYS 122 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.41 3ghwA1 LYS 122 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.60 3ghwA1 LYS 122 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 3ghwA1 LYS 122 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 3ghwA1 LYS 122 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 3ghwA1 GLU 123 H 0.04 0.39 -0.15 -0.55 8.60 8.33 3ghwA1 GLU 123 HA 0.05 0.06 0.29 -0.75 4.29 3.93 3ghwA1 GLU 123 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 3ghwA1 GLU 123 HB3 0.04 -0.01 0.15 -0.04 1.99 2.13 3ghwA1 GLU 123 HG2 0.07 0.06 -0.21 -0.04 2.34 2.23 3ghwA1 GLU 123 HG3 0.05 0.03 0.01 -0.04 2.34 2.40 3ghwA1 ALA 124 H 0.07 0.59 -0.13 -0.55 8.40 8.38 3ghwA1 ALA 124 HA 0.07 -0.01 0.33 -0.75 4.34 3.98 3ghwA1 ALA 124 HB3 0.09 -0.00 0.05 -0.04 1.41 1.50 3ghwA1 MET 125 H 0.09 0.58 -0.24 -0.55 8.47 8.35 3ghwA1 MET 125 HA 0.21 0.02 0.30 -0.75 4.52 4.30 3ghwA1 MET 125 HB2 0.02 0.07 0.05 -0.04 2.15 2.25 3ghwA1 MET 125 HB3 0.12 -0.08 -0.01 -0.04 2.03 2.02 3ghwA1 MET 125 HG2 -0.15 0.00 -0.06 -0.04 2.63 2.38 3ghwA1 MET 125 HG3 0.05 -0.03 -0.03 -0.04 2.56 2.52 3ghwA1 MET 125 HE3 -0.23 0.02 -0.10 -0.04 2.10 1.75 3ghwA1 ASN 126 H 0.10 0.31 -0.47 -0.55 8.53 7.92 3ghwA1 ASN 126 HA 0.08 0.10 0.62 -0.75 4.76 4.81 3ghwA1 ASN 126 HB2 0.06 0.00 0.02 -0.04 2.88 2.92 3ghwA1 ASN 126 HB3 0.06 -0.01 0.10 -0.04 2.79 2.90 3ghwA1 ASN 126 HD21 0.02 -0.05 0.01 -0.04 7.03 6.97 3ghwA1 ASN 126 HD22 0.03 -0.03 0.01 -0.04 7.74 7.71 3ghwA1 HIS 127 H 0.20 0.64 -0.28 -0.55 8.41 8.43 3ghwA1 HIS 127 HA 0.03 -0.04 0.30 -0.75 4.63 4.16 3ghwA1 HIS 127 HB2 0.04 -0.11 0.11 -0.04 3.26 3.26 3ghwA1 HIS 127 HB3 0.05 0.10 0.04 -0.04 3.20 3.34 3ghwA1 HIS 127 HD2 0.02 -0.13 -0.04 -0.04 6.97 6.77 3ghwA1 HIS 127 HE1 0.01 -0.01 -0.04 -0.04 7.75 7.67 3ghwA1 PRO 128 HA -0.06 0.05 0.46 -0.51 4.44 4.38 3ghwA1 PRO 128 HB2 -0.13 -0.02 -0.08 -0.04 2.28 2.00 3ghwA1 PRO 128 HB3 -0.10 0.04 0.12 -0.04 2.02 2.04 3ghwA1 PRO 128 HG2 -0.32 -0.01 0.06 -0.04 2.03 1.72 3ghwA1 PRO 128 HG3 -0.16 0.01 0.08 -0.04 2.03 1.93 3ghwA1 PRO 128 HD2 -0.79 0.01 0.20 -0.04 3.68 3.05 3ghwA1 PRO 128 HD3 -0.18 0.18 0.21 -0.04 3.65 3.82 3ghwA1 GLY 129 H -0.02 -0.11 0.23 -0.55 8.43 7.98 3ghwA1 GLY 129 HA2 0.02 -0.08 0.30 -0.51 4.01 3.74 3ghwA1 GLY 129 HA3 0.05 0.24 0.48 -0.51 4.01 4.27 3ghwA1 HIS 130 H 0.18 0.14 0.22 -0.55 8.41 8.40 3ghwA1 HIS 130 HA 0.01 0.25 0.62 -0.75 4.63 4.76 3ghwA1 HIS 130 HB2 0.01 -0.09 0.20 -0.04 3.26 3.34 3ghwA1 HIS 130 HB3 0.02 0.02 0.27 -0.04 3.20 3.47 3ghwA1 HIS 130 HD2 0.02 0.33 0.24 -0.04 6.97 7.52 3ghwA1 HIS 130 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.70 3ghwA1 LEU 131 H 0.22 0.53 0.41 -0.55 8.37 8.98 3ghwA1 LEU 131 HA -0.03 0.27 0.71 -0.75 4.35 4.55 3ghwA1 LEU 131 HB2 0.15 0.09 -0.20 -0.04 1.64 1.64 3ghwA1 LEU 131 HB3 0.27 -0.11 -0.16 -0.04 1.64 1.60 3ghwA1 LEU 131 HG 0.06 0.08 0.03 -0.04 1.64 1.77 3ghwA1 LEU 131 HD13 0.18 0.00 -0.18 -0.04 0.93 0.89 3ghwA1 LEU 131 HD23 0.07 -0.02 -0.21 -0.04 0.89 0.68 3ghwA1 LYS 132 H -0.02 0.48 0.42 -0.55 8.42 8.74 3ghwA1 LYS 132 HA 0.09 0.31 1.32 -0.75 4.32 5.29 3ghwA1 LYS 132 HB2 0.03 -0.04 0.12 -0.04 1.87 1.95 3ghwA1 LYS 132 HB3 -0.24 0.01 0.04 -0.04 1.79 1.56 3ghwA1 LYS 132 HG2 -0.04 0.06 0.04 -0.04 1.46 1.48 3ghwA1 LYS 132 HG3 -0.08 -0.07 -0.11 -0.04 1.46 1.16 3ghwA1 LYS 132 HD2 0.07 -0.01 -0.04 -0.04 1.69 1.67 3ghwA1 LYS 132 HD3 -0.37 0.00 -0.05 -0.04 1.68 1.22 3ghwA1 LYS 132 HE2 0.24 -0.01 -0.04 -0.04 2.99 3.15 3ghwA1 LYS 132 HE3 0.11 -0.00 -0.04 -0.04 2.99 3.02 3ghwA1 LEU 133 H 0.03 0.56 0.32 -0.55 8.37 8.73 3ghwA1 LEU 133 HA 0.16 0.15 0.89 -0.75 4.35 4.80 3ghwA1 LEU 133 HB2 0.01 -0.09 0.04 -0.04 1.64 1.56 3ghwA1 LEU 133 HB3 -0.02 0.01 -0.10 -0.04 1.64 1.49 3ghwA1 LEU 133 HG -0.26 0.01 -0.21 -0.04 1.64 1.14 3ghwA1 LEU 133 HD13 -0.82 -0.00 -0.12 -0.04 0.93 -0.06 3ghwA1 LEU 133 HD23 -0.04 0.04 -0.26 -0.04 0.89 0.59 3ghwA1 PHE 134 H 0.50 0.80 0.31 -0.55 8.34 9.40 3ghwA1 PHE 134 HA 0.16 0.25 1.01 -0.75 4.62 5.29 3ghwA1 PHE 134 HB2 0.38 0.03 0.31 -0.04 3.15 3.83 3ghwA1 PHE 134 HB3 0.28 -0.03 0.10 -0.04 3.06 3.37 3ghwA1 PHE 134 HD2 0.18 0.06 -0.07 -0.04 7.28 7.42 3ghwA1 PHE 134 HE2 -0.14 -0.00 -0.10 -0.04 7.38 7.09 3ghwA1 PHE 134 HZ -0.19 -0.00 -0.07 -0.04 7.32 7.01 3ghwA1 VAL 135 H 0.19 0.63 0.22 -0.55 8.24 8.72 3ghwA1 VAL 135 HA 0.03 0.25 0.95 -0.75 4.13 4.61 3ghwA1 VAL 135 HB 0.21 -0.02 0.01 -0.04 2.12 2.27 3ghwA1 VAL 135 HG13 -0.11 -0.02 -0.30 -0.04 0.97 0.50 3ghwA1 VAL 135 HG23 -0.08 -0.00 -0.33 -0.04 0.95 0.50 3ghwA1 THR 136 H 0.06 0.65 0.40 -0.55 8.28 8.84 3ghwA1 THR 136 HA 0.06 0.23 0.90 -0.75 4.39 4.83 3ghwA1 THR 136 HB -0.06 -0.12 0.27 -0.04 4.32 4.37 3ghwA1 THR 136 HG23 -0.32 -0.02 -0.24 -0.04 1.22 0.60 3ghwA1 ARG 137 H -0.06 0.71 0.29 -0.55 8.46 8.85 3ghwA1 ARG 137 HA -0.09 0.21 0.77 -0.75 4.34 4.47 3ghwA1 ARG 137 HB2 -0.05 -0.06 0.17 -0.04 1.90 1.92 3ghwA1 ARG 137 HB3 -0.03 0.01 -0.04 -0.04 1.80 1.69 3ghwA1 ARG 137 HG2 0.02 0.04 -0.14 -0.04 1.67 1.55 3ghwA1 ARG 137 HG3 0.02 -0.00 -0.07 -0.04 1.67 1.58 3ghwA1 ARG 137 HD2 0.01 -0.00 -0.09 -0.04 3.22 3.10 3ghwA1 ARG 137 HD3 -0.02 0.04 -0.13 -0.04 3.22 3.06 3ghwA1 ILE 138 H -0.25 0.73 0.25 -0.55 8.25 8.43 3ghwA1 ILE 138 HA -0.22 0.09 0.75 -0.75 4.18 4.04 3ghwA1 ILE 138 HB -0.48 -0.01 0.04 -0.04 1.89 1.40 3ghwA1 ILE 138 HG12 -0.78 0.03 -0.16 -0.04 1.49 0.55 3ghwA1 ILE 138 HG13 -2.49 -0.01 -0.19 -0.04 1.21 -1.52 3ghwA1 ILE 138 HG23 -0.38 -0.02 -0.13 -0.04 0.93 0.36 3ghwA1 ILE 138 HD13 -0.95 -0.00 -0.16 -0.04 0.88 -0.27 3ghwA1 MET 139 H -0.05 0.75 0.29 -0.55 8.47 8.91 3ghwA1 MET 139 HA -0.03 0.08 0.34 -0.75 4.52 4.15 3ghwA1 MET 139 HB2 -0.04 0.08 0.08 -0.04 2.15 2.22 3ghwA1 MET 139 HB3 -0.04 -0.05 0.15 -0.04 2.03 2.05 3ghwA1 MET 139 HG2 -0.04 -0.02 -0.20 -0.04 2.63 2.33 3ghwA1 MET 139 HG3 -0.06 0.13 -0.08 -0.04 2.56 2.51 3ghwA1 MET 139 HE3 -0.08 -0.02 -0.16 -0.04 2.10 1.79 3ghwA1 GLN 140 H 0.02 0.44 -0.28 -0.55 8.47 8.11 3ghwA1 GLN 140 HA -0.07 0.12 0.67 -0.75 4.36 4.32 3ghwA1 GLN 140 HB2 -0.10 -0.04 -0.13 -0.04 2.15 1.84 3ghwA1 GLN 140 HB3 -0.35 0.09 0.06 -0.04 2.02 1.78 3ghwA1 GLN 140 HG2 -0.07 0.07 0.07 -0.04 2.40 2.43 3ghwA1 GLN 140 HG3 -0.01 -0.09 -0.37 -0.04 2.39 1.88 3ghwA1 GLN 140 HE21 0.02 0.14 0.07 -0.04 6.97 7.17 3ghwA1 GLN 140 HE22 -0.00 -0.09 0.13 -0.04 7.69 7.69 3ghwA1 ASP 141 H -0.11 0.18 0.15 -0.55 8.40 8.07 3ghwA1 ASP 141 HA 0.06 -0.10 0.85 -0.75 4.63 4.68 3ghwA1 ASP 141 HB2 -0.08 0.03 0.14 -0.04 2.71 2.77 3ghwA1 ASP 141 HB3 -0.00 0.04 -0.04 -0.04 2.70 2.66 3ghwA1 PHE 142 H 0.25 0.13 0.13 -0.55 8.34 8.30 3ghwA1 PHE 142 HA 0.09 0.14 0.61 -0.75 4.62 4.70 3ghwA1 PHE 142 HB2 0.26 -0.13 -0.03 -0.04 3.15 3.21 3ghwA1 PHE 142 HB3 0.13 0.20 -0.12 -0.04 3.06 3.23 3ghwA1 PHE 142 HD2 0.14 0.03 -0.12 -0.04 7.28 7.29 3ghwA1 PHE 142 HE2 0.04 -0.02 -0.07 -0.04 7.38 7.29 3ghwA1 PHE 142 HZ 0.07 0.02 -0.05 -0.04 7.32 7.32 3ghwA1 GLU 143 H 0.15 0.14 0.07 -0.55 8.60 8.41 3ghwA1 GLU 143 HA 0.12 -0.02 0.61 -0.75 4.29 4.25 3ghwA1 GLU 143 HB2 0.08 -0.00 0.13 -0.04 2.09 2.25 3ghwA1 GLU 143 HB3 0.08 0.04 0.10 -0.04 1.99 2.18 3ghwA1 GLU 143 HG2 0.06 0.03 -0.20 -0.04 2.34 2.18 3ghwA1 GLU 143 HG3 0.07 -0.00 0.04 -0.04 2.34 2.41 3ghwA1 SER 144 H 0.11 0.22 0.28 -0.55 8.46 8.53 3ghwA1 SER 144 HA -0.11 0.17 0.84 -0.75 4.49 4.64 3ghwA1 SER 144 HB2 -0.33 0.01 0.06 -0.04 3.95 3.65 3ghwA1 SER 144 HB3 -0.59 -0.02 0.20 -0.04 3.93 3.47 3ghwA1 ASP 145 H -0.17 0.53 0.48 -0.55 8.40 8.69 3ghwA1 ASP 145 HA 0.11 0.24 0.83 -0.75 4.63 5.05 3ghwA1 ASP 145 HB2 0.04 0.03 0.21 -0.04 2.71 2.95 3ghwA1 ASP 145 HB3 0.01 0.04 -0.00 -0.04 2.70 2.71 3ghwA1 THR 146 H -0.46 0.34 0.24 -0.55 8.28 7.85 3ghwA1 THR 146 HA 0.03 0.13 0.78 -0.75 4.39 4.57 3ghwA1 THR 146 HB 0.00 -0.02 0.04 -0.04 4.32 4.30 3ghwA1 THR 146 HG23 -0.03 -0.01 -0.29 -0.04 1.22 0.85 3ghwA1 PHE 147 H 0.20 0.20 0.21 -0.55 8.34 8.40 3ghwA1 PHE 147 HA 0.13 0.21 1.03 -0.75 4.62 5.23 3ghwA1 PHE 147 HB2 0.07 -0.08 -0.02 -0.04 3.15 3.08 3ghwA1 PHE 147 HB3 0.09 0.21 0.01 -0.04 3.06 3.33 3ghwA1 PHE 147 HD2 0.07 0.06 -0.23 -0.04 7.28 7.14 3ghwA1 PHE 147 HE2 0.06 0.04 -0.17 -0.04 7.38 7.27 3ghwA1 PHE 147 HZ 0.05 0.07 -0.05 -0.04 7.32 7.35 3ghwA1 PHE 148 H 0.36 0.67 0.28 -0.55 8.34 9.10 3ghwA1 PHE 148 HA 0.09 0.02 0.69 -0.75 4.62 4.67 3ghwA1 PHE 148 HB2 0.03 -0.04 -0.02 -0.04 3.15 3.07 3ghwA1 PHE 148 HB3 0.03 0.01 0.01 -0.04 3.06 3.07 3ghwA1 PHE 148 HD2 -0.21 -0.03 -0.13 -0.04 7.28 6.87 3ghwA1 PHE 148 HE2 -0.98 -0.04 -0.14 -0.04 7.38 6.18 3ghwA1 PHE 148 HZ -0.31 -0.01 -0.15 -0.04 7.32 6.81 3ghwA1 PRO 149 HA -0.07 0.04 0.41 -0.51 4.44 4.31 3ghwA1 PRO 149 HB2 -0.25 0.18 -0.19 -0.04 2.28 1.98 3ghwA1 PRO 149 HB3 -0.11 -0.02 0.05 -0.04 2.02 1.90 3ghwA1 PRO 149 HG2 -0.32 0.02 -0.18 -0.04 2.03 1.51 3ghwA1 PRO 149 HG3 -0.10 0.06 0.09 -0.04 2.03 2.03 3ghwA1 PRO 149 HD2 -1.68 0.11 0.07 -0.04 3.68 2.14 3ghwA1 PRO 149 HD3 -0.19 0.08 0.27 -0.04 3.65 3.76 3ghwA1 GLU 150 H -0.05 0.04 0.07 -0.55 8.60 8.12 3ghwA1 GLU 150 HA 0.01 0.06 0.15 -0.75 4.29 3.76 3ghwA1 GLU 150 HB2 -0.00 -0.00 0.08 -0.04 2.09 2.12 3ghwA1 GLU 150 HB3 -0.01 -0.02 0.08 -0.04 1.99 1.99 3ghwA1 GLU 150 HG2 0.01 0.02 -0.46 -0.04 2.34 1.86 3ghwA1 GLU 150 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 3ghwA1 ILE 151 H 0.00 0.14 0.09 -0.55 8.25 7.94 3ghwA1 ILE 151 HA -0.09 0.19 0.79 -0.75 4.18 4.33 3ghwA1 ILE 151 HB -0.13 -0.04 0.07 -0.04 1.89 1.76 3ghwA1 ILE 151 HG12 -0.15 0.03 -0.07 -0.04 1.49 1.26 3ghwA1 ILE 151 HG13 0.09 0.08 -0.07 -0.04 1.21 1.27 3ghwA1 ILE 151 HG23 -0.38 -0.00 -0.26 -0.04 0.93 0.24 3ghwA1 ILE 151 HD13 -0.34 -0.01 -0.11 -0.04 0.88 0.38 3ghwA1 ASP 152 H 0.13 0.27 -0.07 -0.55 8.40 8.18 3ghwA1 ASP 152 HA 0.06 0.07 0.65 -0.75 4.63 4.65 3ghwA1 ASP 152 HB2 0.07 0.08 0.05 -0.04 2.71 2.87 3ghwA1 ASP 152 HB3 0.14 0.07 0.18 -0.04 2.70 3.05 3ghwA1 LEU 153 H 0.07 0.25 0.14 -0.55 8.37 8.29 3ghwA1 LEU 153 HA 0.16 0.29 0.50 -0.75 4.35 4.55 3ghwA1 LEU 153 HB2 0.07 -0.05 0.04 -0.04 1.64 1.66 3ghwA1 LEU 153 HB3 0.11 0.06 0.11 -0.04 1.64 1.87 3ghwA1 LEU 153 HG 0.06 0.09 0.05 -0.04 1.64 1.80 3ghwA1 LEU 153 HD13 0.08 -0.01 0.01 -0.04 0.93 0.98 3ghwA1 LEU 153 HD23 0.14 -0.01 -0.08 -0.04 0.89 0.90 3ghwA1 GLU 154 H 0.05 -0.01 -0.31 -0.55 8.60 7.78 3ghwA1 GLU 154 HA 0.03 0.12 0.47 -0.75 4.29 4.15 3ghwA1 GLU 154 HB2 0.02 -0.05 0.05 -0.04 2.09 2.08 3ghwA1 GLU 154 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.94 3ghwA1 GLU 154 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.26 3ghwA1 GLU 154 HG3 0.00 0.07 -0.02 -0.04 2.34 2.35 3ghwA1 LYS 155 H 0.03 0.13 -0.30 -0.55 8.42 7.73 3ghwA1 LYS 155 HA -0.06 0.18 0.73 -0.75 4.32 4.41 3ghwA1 LYS 155 HB2 -0.18 -0.02 0.04 -0.04 1.87 1.67 3ghwA1 LYS 155 HB3 -0.07 -0.07 -0.05 -0.04 1.79 1.56 3ghwA1 LYS 155 HG2 -0.05 -0.01 0.10 -0.04 1.46 1.46 3ghwA1 LYS 155 HG3 -0.62 0.05 -0.12 -0.04 1.46 0.72 3ghwA1 LYS 155 HD2 -0.16 0.02 -0.04 -0.04 1.69 1.47 3ghwA1 LYS 155 HD3 -0.05 -0.07 -0.02 -0.04 1.68 1.49 3ghwA1 LYS 155 HE2 0.11 -0.14 0.00 -0.04 2.99 2.93 3ghwA1 LYS 155 HE3 0.02 0.21 0.00 -0.04 2.99 3.18 3ghwA1 TYR 156 H 0.14 0.46 0.09 -0.55 8.29 8.44 3ghwA1 TYR 156 HA 0.09 0.18 0.38 -0.75 4.56 4.45 3ghwA1 TYR 156 HB2 0.01 -0.01 -0.06 -0.04 3.06 2.96 3ghwA1 TYR 156 HB3 0.12 -0.05 -0.20 -0.04 2.98 2.81 3ghwA1 TYR 156 HD2 0.05 -0.04 -0.18 -0.04 7.15 6.93 3ghwA1 TYR 156 HE2 0.04 0.07 -0.11 -0.04 6.85 6.81 3ghwA1 LYS 157 H 0.14 0.68 0.31 -0.55 8.42 9.01 3ghwA1 LYS 157 HA 0.12 0.08 0.65 -0.75 4.32 4.42 3ghwA1 LYS 157 HB2 0.06 0.05 0.24 -0.04 1.87 2.18 3ghwA1 LYS 157 HB3 0.04 0.02 -0.02 -0.04 1.79 1.79 3ghwA1 LYS 157 HG2 0.05 0.09 -0.09 -0.04 1.46 1.46 3ghwA1 LYS 157 HG3 0.03 -0.04 0.05 -0.04 1.46 1.46 3ghwA1 LYS 157 HD2 0.03 -0.05 0.01 -0.04 1.69 1.65 3ghwA1 LYS 157 HD3 0.05 0.05 -0.05 -0.04 1.68 1.69 3ghwA1 LYS 157 HE2 0.02 0.14 -0.04 -0.04 2.99 3.07 3ghwA1 LYS 157 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 3ghwA1 LEU 158 H 0.07 0.15 0.18 -0.55 8.37 8.21 3ghwA1 LEU 158 HA -0.60 0.10 0.62 -0.75 4.35 3.72 3ghwA1 LEU 158 HB2 -0.14 -0.03 0.10 -0.04 1.64 1.54 3ghwA1 LEU 158 HB3 -0.06 -0.03 0.18 -0.04 1.64 1.68 3ghwA1 LEU 158 HG -0.17 0.09 -0.16 -0.04 1.64 1.35 3ghwA1 LEU 158 HD13 -0.65 0.04 0.03 -0.04 0.93 0.30 3ghwA1 LEU 158 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.76 3ghwA1 LEU 159 H -0.22 0.73 0.45 -0.55 8.37 8.79 3ghwA1 LEU 159 HA -0.02 0.09 0.65 -0.75 4.35 4.32 3ghwA1 LEU 159 HB2 -0.04 -0.04 0.12 -0.04 1.64 1.64 3ghwA1 LEU 159 HB3 0.05 0.04 0.11 -0.04 1.64 1.80 3ghwA1 LEU 159 HG -0.07 0.08 -0.03 -0.04 1.64 1.58 3ghwA1 LEU 159 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 3ghwA1 LEU 159 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 3ghwA1 PRO 160 HA -0.01 0.13 0.52 -0.51 4.44 4.57 3ghwA1 PRO 160 HB2 0.01 -0.02 0.07 -0.04 2.28 2.30 3ghwA1 PRO 160 HB3 -0.00 0.01 0.11 -0.04 2.02 2.10 3ghwA1 PRO 160 HG2 0.02 0.00 0.07 -0.04 2.03 2.08 3ghwA1 PRO 160 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 3ghwA1 PRO 160 HD2 0.02 0.06 0.27 -0.04 3.68 3.99 3ghwA1 PRO 160 HD3 -0.00 0.25 0.25 -0.04 3.65 4.10 3ghwA1 GLU 161 H 0.05 0.28 -0.16 -0.55 8.60 8.22 3ghwA1 GLU 161 HA 0.05 0.13 0.46 -0.75 4.29 4.18 3ghwA1 GLU 161 HB2 0.03 -0.05 0.01 -0.04 2.09 2.04 3ghwA1 GLU 161 HB3 0.03 0.11 0.09 -0.04 1.99 2.17 3ghwA1 GLU 161 HG2 0.03 -0.08 -0.19 -0.04 2.34 2.06 3ghwA1 GLU 161 HG3 0.02 0.00 -0.15 -0.04 2.34 2.17 3ghwA1 TYR 162 H 0.12 0.26 0.07 -0.55 8.29 8.19 3ghwA1 TYR 162 HA 0.04 0.12 0.35 -0.75 4.56 4.33 3ghwA1 TYR 162 HB2 0.01 0.05 -0.16 -0.04 3.06 2.92 3ghwA1 TYR 162 HB3 0.09 -0.03 -0.07 -0.04 2.98 2.92 3ghwA1 TYR 162 HD2 0.13 0.04 -0.08 -0.04 7.15 7.20 3ghwA1 TYR 162 HE2 0.18 -0.00 -0.03 -0.04 6.85 6.96 3ghwA1 PRO 163 HA -0.03 -0.05 0.35 -0.51 4.44 4.19 3ghwA1 PRO 163 HB2 -0.13 0.06 0.03 -0.04 2.28 2.19 3ghwA1 PRO 163 HB3 -0.08 0.01 0.06 -0.04 2.02 1.97 3ghwA1 PRO 163 HG2 -0.27 0.06 0.06 -0.04 2.03 1.84 3ghwA1 PRO 163 HG3 -0.16 0.02 0.05 -0.04 2.03 1.90 3ghwA1 PRO 163 HD2 -1.34 0.14 0.13 -0.04 3.68 2.57 3ghwA1 PRO 163 HD3 -0.40 0.12 0.10 -0.04 3.65 3.43 3ghwA1 GLY 164 H 0.03 0.09 0.15 -0.55 8.43 8.17 3ghwA1 GLY 164 HA2 0.05 -0.04 0.29 -0.51 4.01 3.80 3ghwA1 GLY 164 HA3 0.07 0.19 0.38 -0.51 4.01 4.14 3ghwA1 VAL 165 H 0.15 0.46 -0.22 -0.55 8.24 8.09 3ghwA1 VAL 165 HA 0.12 0.11 0.84 -0.75 4.13 4.45 3ghwA1 VAL 165 HB 0.26 0.04 -0.02 -0.04 2.12 2.36 3ghwA1 VAL 165 HG13 0.12 0.03 -0.23 -0.04 0.97 0.85 3ghwA1 VAL 165 HG23 0.44 0.02 -0.27 -0.04 0.95 1.10 3ghwA1 LEU 166 H 0.05 0.12 0.06 -0.55 8.37 8.05 3ghwA1 LEU 166 HA 0.09 0.01 0.51 -0.75 4.35 4.20 3ghwA1 LEU 166 HB2 0.30 0.02 0.09 -0.04 1.64 2.01 3ghwA1 LEU 166 HB3 0.11 -0.06 0.04 -0.04 1.64 1.69 3ghwA1 LEU 166 HG 0.09 0.03 0.03 -0.04 1.64 1.75 3ghwA1 LEU 166 HD13 0.14 -0.00 -0.01 -0.04 0.93 1.01 3ghwA1 LEU 166 HD23 0.06 0.00 -0.02 -0.04 0.89 0.89 3ghwA1 SER 167 H 0.06 0.04 0.21 -0.55 8.46 8.22 3ghwA1 SER 167 HA 0.07 0.28 0.76 -0.75 4.49 4.84 3ghwA1 SER 167 HB2 0.03 -0.08 0.06 -0.04 3.95 3.92 3ghwA1 SER 167 HB3 0.02 0.03 0.10 -0.04 3.93 4.04 3ghwA1 ASP 168 H 0.02 -0.06 -0.01 -0.55 8.40 7.80 3ghwA1 ASP 168 HA -0.03 0.16 0.71 -0.75 4.63 4.71 3ghwA1 ASP 168 HB2 -0.04 -0.01 0.13 -0.04 2.71 2.74 3ghwA1 ASP 168 HB3 -0.02 -0.01 0.07 -0.04 2.70 2.70 3ghwA1 VAL 169 H -0.08 0.08 0.15 -0.55 8.24 7.84 3ghwA1 VAL 169 HA -0.21 0.17 0.50 -0.75 4.13 3.83 3ghwA1 VAL 169 HB -0.10 -0.06 0.16 -0.04 2.12 2.07 3ghwA1 VAL 169 HG13 -0.16 0.01 -0.05 -0.04 0.97 0.73 3ghwA1 VAL 169 HG23 -0.09 0.00 0.02 -0.04 0.95 0.84 3ghwA1 GLN 170 H -0.52 0.73 0.46 -0.55 8.47 8.59 3ghwA1 GLN 170 HA -0.32 0.11 0.78 -0.75 4.36 4.18 3ghwA1 GLN 170 HB2 -2.09 -0.04 -0.01 -0.04 2.15 -0.03 3ghwA1 GLN 170 HB3 -0.77 -0.08 0.02 -0.04 2.02 1.15 3ghwA1 GLN 170 HG2 -0.59 0.17 0.05 -0.04 2.40 1.98 3ghwA1 GLN 170 HG3 -0.75 -0.06 -0.07 -0.04 2.39 1.47 3ghwA1 GLN 170 HE21 -0.02 -0.10 -0.17 -0.04 6.97 6.64 3ghwA1 GLN 170 HE22 -0.12 0.44 -0.33 -0.04 7.69 7.64 3ghwA1 GLU 171 H -0.24 0.24 0.13 -0.55 8.60 8.18 3ghwA1 GLU 171 HA -0.18 0.35 0.71 -0.75 4.29 4.41 3ghwA1 GLU 171 HB2 -0.13 0.09 -0.28 -0.04 2.09 1.73 3ghwA1 GLU 171 HB3 -0.09 -0.02 -0.04 -0.04 1.99 1.80 3ghwA1 GLU 171 HG2 -0.03 -0.16 -0.36 -0.04 2.34 1.75 3ghwA1 GLU 171 HG3 -0.04 0.05 -0.50 -0.04 2.34 1.81 3ghwA1 GLU 172 H 0.06 0.70 0.22 -0.55 8.60 9.03 3ghwA1 GLU 172 HA 0.03 0.10 0.69 -0.75 4.29 4.35 3ghwA1 GLU 172 HB2 0.12 0.04 0.06 -0.04 2.09 2.27 3ghwA1 GLU 172 HB3 0.06 0.01 0.11 -0.04 1.99 2.12 3ghwA1 GLU 172 HG2 0.06 0.14 0.05 -0.04 2.34 2.55 3ghwA1 GLU 172 HG3 0.15 -0.01 -0.39 -0.04 2.34 2.05 3ghwA1 LYS 173 H 0.03 0.17 0.13 -0.55 8.42 8.19 3ghwA1 LYS 173 HA 0.03 0.05 0.36 -0.75 4.32 4.01 3ghwA1 LYS 173 HB2 0.05 0.14 -0.13 -0.04 1.87 1.89 3ghwA1 LYS 173 HB3 0.05 0.03 0.16 -0.04 1.79 1.99 3ghwA1 LYS 173 HG2 0.03 -0.16 -0.11 -0.04 1.46 1.18 3ghwA1 LYS 173 HG3 0.04 0.18 -0.04 -0.04 1.46 1.59 3ghwA1 LYS 173 HD2 0.03 0.04 0.05 -0.04 1.69 1.77 3ghwA1 LYS 173 HD3 0.03 -0.06 0.11 -0.04 1.68 1.72 3ghwA1 LYS 173 HE2 0.03 -0.07 0.05 -0.04 2.99 2.97 3ghwA1 LYS 173 HE3 0.03 0.07 0.04 -0.04 2.99 3.08 3ghwA1 GLY 174 H 0.02 0.01 -0.39 -0.55 8.43 7.52 3ghwA1 GLY 174 HA2 0.01 -0.01 0.20 -0.51 4.01 3.69 3ghwA1 GLY 174 HA3 0.02 0.11 0.30 -0.51 4.01 3.92 3ghwA1 ILE 175 H 0.04 0.51 -0.39 -0.55 8.25 7.85 3ghwA1 ILE 175 HA 0.05 0.15 0.85 -0.75 4.18 4.48 3ghwA1 ILE 175 HB 0.05 0.03 0.08 -0.04 1.89 2.01 3ghwA1 ILE 175 HG12 0.26 -0.02 -0.07 -0.04 1.49 1.63 3ghwA1 ILE 175 HG13 0.12 0.11 -0.30 -0.04 1.21 1.10 3ghwA1 ILE 175 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.76 3ghwA1 ILE 175 HD13 0.18 -0.02 -0.05 -0.04 0.88 0.96 3ghwA1 LYS 176 H -0.01 0.19 0.10 -0.55 8.42 8.14 3ghwA1 LYS 176 HA -0.13 0.30 0.92 -0.75 4.32 4.65 3ghwA1 LYS 176 HB2 -0.06 -0.01 0.11 -0.04 1.87 1.87 3ghwA1 LYS 176 HB3 -0.11 0.04 0.04 -0.04 1.79 1.72 3ghwA1 LYS 176 HG2 -0.09 0.03 -0.06 -0.04 1.46 1.30 3ghwA1 LYS 176 HG3 -0.05 -0.03 -0.07 -0.04 1.46 1.27 3ghwA1 LYS 176 HD2 -0.05 0.01 0.00 -0.04 1.69 1.62 3ghwA1 LYS 176 HD3 -0.07 0.01 -0.02 -0.04 1.68 1.56 3ghwA1 LYS 176 HE2 -0.05 -0.00 -0.03 -0.04 2.99 2.88 3ghwA1 LYS 176 HE3 -0.06 0.00 -0.07 -0.04 2.99 2.82 3ghwA1 TYR 177 H -0.39 0.61 0.39 -0.55 8.29 8.36 3ghwA1 TYR 177 HA -0.22 0.28 0.94 -0.75 4.56 4.82 3ghwA1 TYR 177 HB2 -0.36 0.06 -0.09 -0.04 3.06 2.63 3ghwA1 TYR 177 HB3 -0.31 -0.03 -0.29 -0.04 2.98 2.31 3ghwA1 TYR 177 HD2 -0.50 0.10 -0.31 -0.04 7.15 6.39 3ghwA1 TYR 177 HE2 -0.39 -0.01 -0.16 -0.04 6.85 6.25 3ghwA1 LYS 178 H -0.11 0.52 0.33 -0.55 8.42 8.60 3ghwA1 LYS 178 HA -0.40 0.15 0.76 -0.75 4.32 4.07 3ghwA1 LYS 178 HB2 -0.10 0.15 -0.03 -0.04 1.87 1.85 3ghwA1 LYS 178 HB3 -0.15 -0.03 -0.19 -0.04 1.79 1.38 3ghwA1 LYS 178 HG2 -0.08 -0.03 -0.01 -0.04 1.46 1.30 3ghwA1 LYS 178 HG3 -0.05 0.00 -0.18 -0.04 1.46 1.19 3ghwA1 LYS 178 HD2 -0.04 0.09 -0.09 -0.04 1.69 1.62 3ghwA1 LYS 178 HD3 -0.06 -0.04 -0.09 -0.04 1.68 1.45 3ghwA1 LYS 178 HE2 -0.03 -0.03 -0.07 -0.04 2.99 2.81 3ghwA1 LYS 178 HE3 -0.01 -0.00 -0.08 -0.04 2.99 2.85 3ghwA1 PHE 179 H -0.09 0.31 0.16 -0.55 8.34 8.17 3ghwA1 PHE 179 HA -0.04 0.10 0.73 -0.75 4.62 4.66 3ghwA1 PHE 179 HB2 -0.06 0.22 0.09 -0.04 3.15 3.36 3ghwA1 PHE 179 HB3 -0.06 0.03 -0.08 -0.04 3.06 2.90 3ghwA1 PHE 179 HD2 -0.27 0.12 -0.03 -0.04 7.28 7.05 3ghwA1 PHE 179 HE2 -0.25 -0.03 -0.05 -0.04 7.38 7.01 3ghwA1 PHE 179 HZ -0.01 -0.04 -0.10 -0.04 7.32 7.13 3ghwA1 GLU 180 H 0.17 0.55 0.36 -0.55 8.60 9.14 3ghwA1 GLU 180 HA -0.02 0.19 0.88 -0.75 4.29 4.59 3ghwA1 GLU 180 HB2 0.12 0.02 0.07 -0.04 2.09 2.26 3ghwA1 GLU 180 HB3 -0.22 -0.01 -0.02 -0.04 1.99 1.69 3ghwA1 GLU 180 HG2 -0.04 0.09 -0.12 -0.04 2.34 2.23 3ghwA1 GLU 180 HG3 0.03 -0.06 -0.44 -0.04 2.34 1.83 3ghwA1 VAL 181 H -0.21 0.28 0.19 -0.55 8.24 7.95 3ghwA1 VAL 181 HA -0.34 0.33 1.10 -0.75 4.13 4.47 3ghwA1 VAL 181 HB -0.30 -0.02 0.07 -0.04 2.12 1.83 3ghwA1 VAL 181 HG13 -1.14 0.01 -0.08 -0.04 0.97 -0.27 3ghwA1 VAL 181 HG23 -0.26 -0.00 -0.19 -0.04 0.95 0.45 3ghwA1 TYR 182 H -0.01 0.69 0.38 -0.55 8.29 8.81 3ghwA1 TYR 182 HA -0.00 0.36 1.02 -0.75 4.56 5.18 3ghwA1 TYR 182 HB2 -0.05 -0.09 0.07 -0.04 3.06 2.95 3ghwA1 TYR 182 HB3 0.16 -0.01 -0.19 -0.04 2.98 2.90 3ghwA1 TYR 182 HD2 0.01 0.11 -0.34 -0.04 7.15 6.89 3ghwA1 TYR 182 HE2 0.00 0.00 -0.12 -0.04 6.85 6.69 3ghwA1 GLU 183 H 0.18 0.59 0.33 -0.55 8.60 9.15 3ghwA1 GLU 183 HA 0.19 0.28 1.05 -0.75 4.29 5.06 3ghwA1 GLU 183 HB2 0.05 -0.02 -0.14 -0.04 2.09 1.94 3ghwA1 GLU 183 HB3 0.09 -0.03 0.09 -0.04 1.99 2.10 3ghwA1 GLU 183 HG2 0.17 -0.02 -0.18 -0.04 2.34 2.27 3ghwA1 GLU 183 HG3 0.21 0.10 0.04 -0.04 2.34 2.65 3ghwA1 LYS 184 H 0.14 0.68 0.38 -0.55 8.42 9.06 3ghwA1 LYS 184 HA -0.09 0.30 0.92 -0.75 4.32 4.70 3ghwA1 LYS 184 HB2 -0.40 -0.01 -0.02 -0.04 1.87 1.41 3ghwA1 LYS 184 HB3 -1.12 -0.10 -0.18 -0.04 1.79 0.35 3ghwA1 LYS 184 HG2 -0.09 0.02 0.02 -0.04 1.46 1.37 3ghwA1 LYS 184 HG3 -0.09 0.00 -0.44 -0.04 1.46 0.89 3ghwA1 LYS 184 HD2 -0.28 -0.11 -0.10 -0.04 1.69 1.16 3ghwA1 LYS 184 HD3 -0.87 -0.05 -0.07 -0.04 1.68 0.65 3ghwA1 LYS 184 HE2 0.03 0.13 -0.07 -0.04 2.99 3.03 3ghwA1 LYS 184 HE3 0.11 -0.04 -0.10 -0.04 2.99 2.91 3ghwA1 ASN 185 H -0.07 0.27 0.10 -0.55 8.53 8.28 3ghwA1 ASN 185 HA 0.01 0.12 0.34 -0.75 4.76 4.48 3ghwA1 ASN 185 HB2 -0.19 0.08 -0.09 -0.04 2.88 2.65 3ghwA1 ASN 185 HB3 -0.10 -0.01 0.04 -0.04 2.79 2.68 3ghwA1 ASN 185 HD21 -0.08 -0.02 -0.07 -0.04 7.03 6.82 3ghwA1 ASN 185 HD22 -0.10 0.01 -0.06 -0.04 7.74 7.55 3ghwA1 ASP 186 H -0.02 0.21 -0.01 -0.55 8.40 8.03 3ghwA1 ASP 186 HA -0.04 0.17 0.56 -0.75 4.63 4.58 3ghwA1 ASP 186 HB2 -0.04 -0.00 0.04 -0.04 2.71 2.66 3ghwA1 ASP 186 HB3 -0.06 0.08 -0.29 -0.04 2.70 2.38