============================================================================= 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. HIS 2 0.900 35.401 12.978 9.968 -99.200 -91.000 HIS 12 0.900 29.718 21.223 20.656 -99.200 -91.000 TRP 15 1.040 22.115 21.174 23.187 -99.200 -91.000 TRP6 15 1.020 20.592 19.618 22.267 -99.200 -91.000 TYR 35 0.840 7.002 8.500 13.413 -99.200 -91.000 TRP 37 1.040 5.532 2.193 16.283 -99.200 -91.000 TRP6 37 1.020 5.206 3.314 14.228 -99.200 -91.000 PHE 41 1.000 8.114 0.454 23.315 -99.200 -91.000 PHE 42 1.000 7.223 6.701 26.172 -99.200 -91.000 PHE 45 1.000 5.228 8.875 30.181 -99.200 -91.000 HIS 63 0.900 11.080 9.847 29.246 -99.200 -91.000 PHE 71 1.000 18.503 13.038 21.250 -99.200 -91.000 HIS 77 0.900 30.606 13.296 27.701 -99.200 -91.000 TYR 85 0.840 23.709 8.609 24.242 -99.200 -91.000 HIS 92 0.900 16.109 3.892 26.022 -99.200 -91.000 HIS 97 0.900 13.227 -6.900 25.821 -99.200 -91.000 PHE 103 1.000 16.730 2.852 20.709 -99.200 -91.000 HIS 117 0.900 11.109 25.084 19.071 -99.200 -91.000 PHE 118 1.000 17.081 27.073 17.311 -99.200 -91.000 PHE 122 1.000 18.120 22.001 11.895 -99.200 -91.000 TYR 130 0.840 22.039 19.841 15.919 -99.200 -91.000 HIS 143 0.900 28.018 -1.571 20.942 -99.200 -91.000 TYR 145 0.840 17.920 -4.112 20.580 -99.200 -91.000 HIS 146 0.900 27.595 -6.580 16.862 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gdjD1 VAL 1 HA 0.03 -0.08 0.18 -0.75 4.13 3.50 3gdjD1 VAL 1 HB -0.01 -0.07 -0.15 -0.04 2.12 1.85 3gdjD1 VAL 1 HG13 0.01 0.02 0.03 -0.04 0.97 0.99 3gdjD1 VAL 1 HG23 -0.02 0.01 -0.06 -0.04 0.95 0.85 3gdjD1 HIS 2 H 0.09 0.12 0.04 -0.55 8.41 8.11 3gdjD1 HIS 2 HA -0.02 0.22 0.98 -0.75 4.63 5.06 3gdjD1 HIS 2 HB2 -0.01 0.04 0.01 -0.04 3.26 3.26 3gdjD1 HIS 2 HB3 -0.01 -0.03 0.17 -0.04 3.20 3.28 3gdjD1 HIS 2 HD2 -0.01 0.08 -0.02 -0.04 6.97 6.97 3gdjD1 HIS 2 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.62 3gdjD1 LEU 3 H -0.08 0.34 0.03 -0.55 8.37 8.11 3gdjD1 LEU 3 HA -0.20 0.11 0.91 -0.75 4.35 4.41 3gdjD1 LEU 3 HB2 -0.10 0.05 0.02 -0.04 1.64 1.56 3gdjD1 LEU 3 HB3 -0.14 -0.03 -0.09 -0.04 1.64 1.34 3gdjD1 LEU 3 HG -0.09 -0.01 -0.39 -0.04 1.64 1.11 3gdjD1 LEU 3 HD13 -0.14 0.02 -0.12 -0.04 0.93 0.65 3gdjD1 LEU 3 HD23 -0.14 0.03 0.00 -0.04 0.89 0.74 3gdjD1 SER 4 H -0.20 0.11 0.11 -0.55 8.46 7.94 3gdjD1 SER 4 HA -0.14 0.20 0.57 -0.75 4.49 4.37 3gdjD1 SER 4 HB2 -0.07 0.03 0.18 -0.04 3.95 4.04 3gdjD1 SER 4 HB3 -0.14 0.12 0.13 -0.04 3.93 4.00 3gdjD1 GLY 5 H -0.04 0.20 0.18 -0.55 8.43 8.21 3gdjD1 GLY 5 HA2 -0.02 0.15 0.43 -0.51 4.01 4.06 3gdjD1 GLY 5 HA3 -0.02 0.11 0.35 -0.51 4.01 3.94 3gdjD1 ASP 6 H -0.03 0.10 -0.05 -0.55 8.40 7.87 3gdjD1 ASP 6 HA -0.02 0.13 0.50 -0.75 4.63 4.49 3gdjD1 ASP 6 HB2 -0.03 -0.06 0.08 -0.04 2.71 2.66 3gdjD1 ASP 6 HB3 -0.03 0.06 -0.06 -0.04 2.70 2.63 3gdjD1 GLU 7 H -0.07 0.02 -0.32 -0.55 8.60 7.68 3gdjD1 GLU 7 HA -0.08 0.06 0.42 -0.75 4.29 3.94 3gdjD1 GLU 7 HB2 -0.11 -0.01 0.11 -0.04 2.09 2.04 3gdjD1 GLU 7 HB3 -0.13 0.07 -0.01 -0.04 1.99 1.88 3gdjD1 GLU 7 HG2 -0.08 0.06 0.05 -0.04 2.34 2.33 3gdjD1 GLU 7 HG3 -0.08 -0.07 0.02 -0.04 2.34 2.18 3gdjD1 LYS 8 H -0.08 0.53 -0.20 -0.55 8.42 8.11 3gdjD1 LYS 8 HA -0.23 0.05 0.49 -0.75 4.32 3.87 3gdjD1 LYS 8 HB2 -0.00 0.06 0.15 -0.04 1.87 2.04 3gdjD1 LYS 8 HB3 0.08 0.00 -0.00 -0.04 1.79 1.83 3gdjD1 LYS 8 HG2 -0.09 -0.05 -0.04 -0.04 1.46 1.25 3gdjD1 LYS 8 HG3 -0.06 0.17 -0.18 -0.04 1.46 1.35 3gdjD1 LYS 8 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.60 3gdjD1 LYS 8 HD3 0.06 0.01 -0.01 -0.04 1.68 1.70 3gdjD1 LYS 8 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 3gdjD1 LYS 8 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 3gdjD1 ASN 9 H -0.01 0.59 -0.03 -0.55 8.53 8.54 3gdjD1 ASN 9 HA 0.08 0.04 0.46 -0.75 4.76 4.59 3gdjD1 ASN 9 HB2 0.00 0.06 0.18 -0.04 2.88 3.08 3gdjD1 ASN 9 HB3 0.02 -0.02 0.02 -0.04 2.79 2.77 3gdjD1 ASN 9 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 3gdjD1 ASN 9 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.67 3gdjD1 ALA 10 H -0.03 0.51 -0.19 -0.55 8.40 8.15 3gdjD1 ALA 10 HA 0.02 0.05 0.48 -0.75 4.34 4.13 3gdjD1 ALA 10 HB3 -0.02 -0.00 0.07 -0.04 1.41 1.42 3gdjD1 VAL 11 H -0.14 0.49 -0.15 -0.55 8.24 7.89 3gdjD1 VAL 11 HA 0.04 0.06 0.55 -0.75 4.13 4.03 3gdjD1 VAL 11 HB -0.73 -0.04 0.02 -0.04 2.12 1.33 3gdjD1 VAL 11 HG13 -0.43 0.06 -0.02 -0.04 0.97 0.54 3gdjD1 VAL 11 HG23 -0.60 0.04 0.10 -0.04 0.95 0.44 3gdjD1 HIS 12 H -0.18 0.56 -0.02 -0.55 8.41 8.22 3gdjD1 HIS 12 HA 0.08 0.03 0.43 -0.75 4.63 4.42 3gdjD1 HIS 12 HB2 0.00 0.07 0.11 -0.04 3.26 3.41 3gdjD1 HIS 12 HB3 0.02 -0.03 0.01 -0.04 3.20 3.16 3gdjD1 HIS 12 HD2 -0.09 -0.05 -0.03 -0.04 6.97 6.75 3gdjD1 HIS 12 HE1 -0.09 -0.05 0.03 -0.04 7.75 7.59 3gdjD1 GLY 13 H 0.11 0.43 -0.26 -0.55 8.43 8.17 3gdjD1 GLY 13 HA2 0.10 0.02 0.46 -0.51 4.01 4.09 3gdjD1 GLY 13 HA3 0.07 0.09 0.29 -0.51 4.01 3.96 3gdjD1 LEU 14 H 0.11 0.41 -0.24 -0.55 8.37 8.10 3gdjD1 LEU 14 HA -0.11 0.07 0.58 -0.75 4.35 4.14 3gdjD1 LEU 14 HB2 0.04 0.08 0.13 -0.04 1.64 1.85 3gdjD1 LEU 14 HB3 0.22 0.07 0.09 -0.04 1.64 1.97 3gdjD1 LEU 14 HG -0.84 -0.04 -0.02 -0.04 1.64 0.70 3gdjD1 LEU 14 HD13 -0.40 0.00 -0.06 -0.04 0.93 0.43 3gdjD1 LEU 14 HD23 -0.19 -0.01 -0.10 -0.04 0.89 0.54 3gdjD1 TRP 15 H 0.34 0.36 -0.27 -0.55 7.97 7.85 3gdjD1 TRP 15 HA 0.05 0.00 0.35 -0.75 4.62 4.27 3gdjD1 TRP 15 HB2 0.17 0.10 0.10 -0.04 3.23 3.55 3gdjD1 TRP 15 HB3 0.12 0.08 0.11 -0.04 3.23 3.49 3gdjD1 TRP 15 HD1 0.08 0.04 -0.17 -0.04 7.22 7.13 3gdjD1 TRP 15 HE1 0.09 -0.02 -0.02 -0.04 10.20 10.21 3gdjD1 TRP 15 HE3 0.26 0.02 -0.05 -0.04 7.59 7.78 3gdjD1 TRP 15 HZ2 0.13 0.20 0.04 -0.04 7.44 7.77 3gdjD1 TRP 15 HZ3 0.02 -0.01 -0.06 -0.04 7.13 7.04 3gdjD1 TRP 15 HH2 0.04 -0.03 0.01 -0.04 7.19 7.17 3gdjD1 SER 16 H 0.22 0.39 -0.17 -0.55 8.46 8.36 3gdjD1 SER 16 HA 0.10 0.07 0.58 -0.75 4.49 4.47 3gdjD1 SER 16 HB2 0.08 -0.04 0.06 -0.04 3.95 4.01 3gdjD1 SER 16 HB3 0.13 -0.03 0.11 -0.04 3.93 4.09 3gdjD1 LYS 17 H 0.05 0.24 -0.54 -0.55 8.42 7.61 3gdjD1 LYS 17 HA 0.08 0.08 0.65 -0.75 4.32 4.38 3gdjD1 LYS 17 HB2 0.12 0.19 0.07 -0.04 1.87 2.21 3gdjD1 LYS 17 HB3 0.37 -0.08 0.07 -0.04 1.79 2.11 3gdjD1 LYS 17 HG2 0.10 -0.04 -0.01 -0.04 1.46 1.47 3gdjD1 LYS 17 HG3 0.07 0.14 0.03 -0.04 1.46 1.66 3gdjD1 LYS 17 HD2 0.09 0.00 0.02 -0.04 1.69 1.77 3gdjD1 LYS 17 HD3 0.26 -0.03 0.02 -0.04 1.68 1.88 3gdjD1 LYS 17 HE2 0.08 -0.03 -0.00 -0.04 2.99 3.00 3gdjD1 LYS 17 HE3 0.07 0.03 -0.01 -0.04 2.99 3.04 3gdjD1 VAL 18 H -0.11 0.25 -0.34 -0.55 8.24 7.49 3gdjD1 VAL 18 HA 0.03 -0.04 0.39 -0.75 4.13 3.76 3gdjD1 VAL 18 HB -0.84 0.30 0.15 -0.04 2.12 1.69 3gdjD1 VAL 18 HG13 -0.68 -0.06 -0.24 -0.04 0.97 -0.05 3gdjD1 VAL 18 HG23 -0.44 0.02 0.01 -0.04 0.95 0.49 3gdjD1 LYS 19 H -0.13 0.12 0.17 -0.55 8.42 8.02 3gdjD1 LYS 19 HA -0.08 0.16 0.71 -0.75 4.32 4.37 3gdjD1 LYS 19 HB2 -0.09 -0.13 0.21 -0.04 1.87 1.82 3gdjD1 LYS 19 HB3 -0.05 -0.03 0.07 -0.04 1.79 1.74 3gdjD1 LYS 19 HG2 -0.05 0.20 0.05 -0.04 1.46 1.62 3gdjD1 LYS 19 HG3 -0.03 0.01 0.09 -0.04 1.46 1.49 3gdjD1 LYS 19 HD2 -0.03 -0.05 0.02 -0.04 1.69 1.59 3gdjD1 LYS 19 HD3 -0.03 0.00 0.03 -0.04 1.68 1.63 3gdjD1 LYS 19 HE2 -0.05 0.10 0.03 -0.04 2.99 3.03 3gdjD1 LYS 19 HE3 -0.05 -0.01 0.02 -0.04 2.99 2.91 3gdjD1 VAL 20 H -0.09 0.31 0.16 -0.55 8.24 8.07 3gdjD1 VAL 20 HA -0.14 0.06 0.16 -0.75 4.13 3.45 3gdjD1 VAL 20 HB -0.02 -0.02 0.07 -0.04 2.12 2.11 3gdjD1 VAL 20 HG13 0.02 0.01 -0.02 -0.04 0.97 0.94 3gdjD1 VAL 20 HG23 -0.05 0.04 0.09 -0.04 0.95 0.99 3gdjD1 ASP 21 H -0.04 0.12 -0.13 -0.55 8.40 7.80 3gdjD1 ASP 21 HA -0.01 0.15 0.57 -0.75 4.63 4.58 3gdjD1 ASP 21 HB2 -0.02 0.02 0.00 -0.04 2.71 2.67 3gdjD1 ASP 21 HB3 -0.01 0.04 0.14 -0.04 2.70 2.83 3gdjD1 GLU 22 H -0.07 0.31 -0.41 -0.55 8.60 7.88 3gdjD1 GLU 22 HA -0.03 0.24 0.92 -0.75 4.29 4.68 3gdjD1 GLU 22 HB2 -0.04 -0.08 -0.06 -0.04 2.09 1.87 3gdjD1 GLU 22 HB3 -0.03 0.05 0.00 -0.04 1.99 1.96 3gdjD1 GLU 22 HG2 0.02 0.01 -0.02 -0.04 2.34 2.32 3gdjD1 GLU 22 HG3 -0.01 0.06 -0.02 -0.04 2.34 2.32 3gdjD1 VAL 23 H -0.16 0.50 0.17 -0.55 8.24 8.20 3gdjD1 VAL 23 HA -0.27 0.09 0.32 -0.75 4.13 3.52 3gdjD1 VAL 23 HB -0.29 0.06 0.06 -0.04 2.12 1.91 3gdjD1 VAL 23 HG13 -0.31 0.01 -0.13 -0.04 0.97 0.50 3gdjD1 VAL 23 HG23 -0.58 0.02 0.06 -0.04 0.95 0.41 3gdjD1 GLY 24 H -0.09 0.21 -0.13 -0.55 8.43 7.88 3gdjD1 GLY 24 HA2 -0.01 0.08 0.43 -0.51 4.01 4.00 3gdjD1 GLY 24 HA3 0.01 0.18 0.02 -0.51 4.01 3.71 3gdjD1 GLY 25 H -0.02 0.17 -0.39 -0.55 8.43 7.64 3gdjD1 GLY 25 HA2 0.02 0.09 0.42 -0.51 4.01 4.03 3gdjD1 GLY 25 HA3 0.00 0.13 0.25 -0.51 4.01 3.89 3gdjD1 GLU 26 H -0.04 0.39 -0.22 -0.55 8.60 8.19 3gdjD1 GLU 26 HA -0.02 0.08 0.59 -0.75 4.29 4.19 3gdjD1 GLU 26 HB2 -0.00 0.10 0.09 -0.04 2.09 2.24 3gdjD1 GLU 26 HB3 -0.05 0.05 0.09 -0.04 1.99 2.03 3gdjD1 GLU 26 HG2 -0.01 -0.05 -0.07 -0.04 2.34 2.17 3gdjD1 GLU 26 HG3 0.01 0.00 0.03 -0.04 2.34 2.34 3gdjD1 ALA 27 H -0.05 0.47 -0.19 -0.55 8.40 8.08 3gdjD1 ALA 27 HA -0.03 0.04 0.39 -0.75 4.34 3.98 3gdjD1 ALA 27 HB3 -0.04 0.02 0.05 -0.04 1.41 1.40 3gdjD1 LEU 28 H 0.00 0.59 -0.05 -0.55 8.37 8.37 3gdjD1 LEU 28 HA 0.00 0.03 0.51 -0.75 4.35 4.14 3gdjD1 LEU 28 HB2 0.03 0.01 0.09 -0.04 1.64 1.73 3gdjD1 LEU 28 HB3 0.00 0.07 0.12 -0.04 1.64 1.79 3gdjD1 LEU 28 HG -0.19 -0.01 -0.23 -0.04 1.64 1.16 3gdjD1 LEU 28 HD13 -0.12 -0.01 -0.05 -0.04 0.93 0.72 3gdjD1 LEU 28 HD23 0.09 0.02 -0.05 -0.04 0.89 0.91 3gdjD1 GLY 29 H -0.02 0.48 -0.24 -0.55 8.43 8.10 3gdjD1 GLY 29 HA2 -0.06 0.01 0.32 -0.51 4.01 3.77 3gdjD1 GLY 29 HA3 -0.03 0.14 0.22 -0.51 4.01 3.83 3gdjD1 ARG 30 H -0.03 0.70 -0.18 -0.55 8.46 8.40 3gdjD1 ARG 30 HA -0.07 -0.02 0.47 -0.75 4.34 3.97 3gdjD1 ARG 30 HB2 -0.03 0.12 0.15 -0.04 1.90 2.11 3gdjD1 ARG 30 HB3 -0.05 -0.06 -0.02 -0.04 1.80 1.64 3gdjD1 ARG 30 HG2 -0.05 -0.07 0.02 -0.04 1.67 1.54 3gdjD1 ARG 30 HG3 -0.04 0.02 0.04 -0.04 1.67 1.65 3gdjD1 ARG 30 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.07 3gdjD1 ARG 30 HD3 -0.03 -0.00 -0.05 -0.04 3.22 3.09 3gdjD1 LEU 31 H -0.01 0.54 -0.22 -0.55 8.37 8.13 3gdjD1 LEU 31 HA 0.10 -0.03 0.40 -0.75 4.35 4.07 3gdjD1 LEU 31 HB2 0.08 -0.01 0.12 -0.04 1.64 1.80 3gdjD1 LEU 31 HB3 0.01 0.16 0.18 -0.04 1.64 1.95 3gdjD1 LEU 31 HG 0.04 -0.01 -0.19 -0.04 1.64 1.44 3gdjD1 LEU 31 HD13 0.10 -0.03 -0.06 -0.04 0.93 0.90 3gdjD1 LEU 31 HD23 0.09 -0.00 -0.06 -0.04 0.89 0.88 3gdjD1 LEU 32 H -0.08 0.56 -0.20 -0.55 8.37 8.10 3gdjD1 LEU 32 HA -0.11 0.00 0.31 -0.75 4.35 3.80 3gdjD1 LEU 32 HB2 -0.11 0.10 0.07 -0.04 1.64 1.65 3gdjD1 LEU 32 HB3 -0.11 -0.02 -0.04 -0.04 1.64 1.42 3gdjD1 LEU 32 HG -0.24 0.12 -0.04 -0.04 1.64 1.44 3gdjD1 LEU 32 HD13 -0.39 -0.02 -0.11 -0.04 0.93 0.36 3gdjD1 LEU 32 HD23 -0.28 -0.03 -0.22 -0.04 0.89 0.32 3gdjD1 VAL 33 H -0.10 0.43 -0.26 -0.55 8.24 7.77 3gdjD1 VAL 33 HA -0.08 0.05 0.43 -0.75 4.13 3.78 3gdjD1 VAL 33 HB -0.09 0.08 0.17 -0.04 2.12 2.23 3gdjD1 VAL 33 HG13 -0.08 -0.03 -0.14 -0.04 0.97 0.67 3gdjD1 VAL 33 HG23 -0.05 0.02 -0.03 -0.04 0.95 0.85 3gdjD1 VAL 34 H -0.22 0.62 -0.04 -0.55 8.24 8.05 3gdjD1 VAL 34 HA -0.26 0.02 0.29 -0.75 4.13 3.43 3gdjD1 VAL 34 HB -0.70 0.06 0.08 -0.04 2.12 1.52 3gdjD1 VAL 34 HG13 -0.77 -0.03 -0.05 -0.04 0.97 0.08 3gdjD1 VAL 34 HG23 -0.20 0.00 0.03 -0.04 0.95 0.74 3gdjD1 TYR 35 H -0.31 0.52 -0.22 -0.55 8.29 7.73 3gdjD1 TYR 35 HA -0.53 0.18 0.93 -0.75 4.56 4.39 3gdjD1 TYR 35 HB2 -0.79 0.05 0.22 -0.04 3.06 2.50 3gdjD1 TYR 35 HB3 -2.22 -0.09 0.10 -0.04 2.98 0.72 3gdjD1 TYR 35 HD2 -0.08 0.05 0.02 -0.04 7.15 7.10 3gdjD1 TYR 35 HE2 0.04 0.00 -0.06 -0.04 6.85 6.79 3gdjD1 PRO 36 HA -0.08 0.28 0.19 -0.51 4.44 4.32 3gdjD1 PRO 36 HB2 0.12 -0.04 -0.02 -0.04 2.28 2.30 3gdjD1 PRO 36 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 3gdjD1 PRO 36 HG2 0.07 -0.02 0.05 -0.04 2.03 2.09 3gdjD1 PRO 36 HG3 -0.02 0.21 0.01 -0.04 2.03 2.19 3gdjD1 PRO 36 HD2 0.18 0.00 0.12 -0.04 3.68 3.94 3gdjD1 PRO 36 HD3 -0.08 0.45 -0.16 -0.04 3.65 3.82 3gdjD1 TRP 37 H 0.02 0.11 -0.39 -0.55 7.97 7.15 3gdjD1 TRP 37 HA 0.00 0.11 0.50 -0.75 4.62 4.48 3gdjD1 TRP 37 HB2 -0.00 0.01 0.09 -0.04 3.23 3.29 3gdjD1 TRP 37 HB3 0.03 0.01 0.06 -0.04 3.23 3.28 3gdjD1 TRP 37 HD1 0.11 -0.00 -0.24 -0.04 7.22 7.04 3gdjD1 TRP 37 HE1 0.03 -0.05 -0.05 -0.04 10.20 10.10 3gdjD1 TRP 37 HE3 0.08 -0.00 -0.02 -0.04 7.59 7.60 3gdjD1 TRP 37 HZ2 -0.13 -0.03 -0.03 -0.04 7.44 7.20 3gdjD1 TRP 37 HZ3 0.15 0.05 0.04 -0.04 7.13 7.33 3gdjD1 TRP 37 HH2 0.15 0.01 -0.00 -0.04 7.19 7.31 3gdjD1 THR 38 H -0.56 0.62 -0.03 -0.55 8.28 7.76 3gdjD1 THR 38 HA 0.26 0.03 0.41 -0.75 4.39 4.34 3gdjD1 THR 38 HB 0.19 -0.06 0.04 -0.04 4.32 4.45 3gdjD1 THR 38 HG23 -0.41 -0.00 0.04 -0.04 1.22 0.81 3gdjD1 ARG 39 H -0.01 0.34 -0.49 -0.55 8.46 7.76 3gdjD1 ARG 39 HA 0.14 0.02 0.30 -0.75 4.34 4.04 3gdjD1 ARG 39 HB2 0.02 0.14 0.04 -0.04 1.90 2.06 3gdjD1 ARG 39 HB3 0.03 -0.06 0.02 -0.04 1.80 1.75 3gdjD1 ARG 39 HG2 -0.03 -0.09 0.02 -0.04 1.67 1.53 3gdjD1 ARG 39 HG3 -0.04 0.00 0.05 -0.04 1.67 1.64 3gdjD1 ARG 39 HD2 0.00 -0.02 0.07 -0.04 3.22 3.23 3gdjD1 ARG 39 HD3 -0.00 0.00 0.02 -0.04 3.22 3.20 3gdjD1 ARG 40 H -0.05 0.43 -0.47 -0.55 8.46 7.82 3gdjD1 ARG 40 HA -0.08 0.04 0.35 -0.75 4.34 3.90 3gdjD1 ARG 40 HB2 -0.19 -0.04 0.11 -0.04 1.90 1.73 3gdjD1 ARG 40 HB3 -0.13 0.02 0.12 -0.04 1.80 1.77 3gdjD1 ARG 40 HG2 -0.83 0.11 0.06 -0.04 1.67 0.96 3gdjD1 ARG 40 HG3 -1.06 0.00 -0.22 -0.04 1.67 0.36 3gdjD1 ARG 40 HD2 -0.15 -0.04 0.05 -0.04 3.22 3.05 3gdjD1 ARG 40 HD3 -0.35 -0.02 0.02 -0.04 3.22 2.83 3gdjD1 PHE 41 H -0.05 0.41 -0.33 -0.55 8.34 7.83 3gdjD1 PHE 41 HA -0.17 0.14 0.53 -0.75 4.62 4.37 3gdjD1 PHE 41 HB2 -0.53 0.09 0.05 -0.04 3.15 2.71 3gdjD1 PHE 41 HB3 -0.50 -0.04 0.11 -0.04 3.06 2.59 3gdjD1 PHE 41 HD2 0.01 0.08 0.04 -0.04 7.28 7.36 3gdjD1 PHE 41 HE2 0.12 0.09 -0.05 -0.04 7.38 7.50 3gdjD1 PHE 41 HZ 0.09 -0.03 0.08 -0.04 7.32 7.41 3gdjD1 PHE 42 H 0.05 0.47 -0.54 -0.55 8.34 7.78 3gdjD1 PHE 42 HA -0.20 0.12 0.77 -0.75 4.62 4.56 3gdjD1 PHE 42 HB2 -0.33 0.11 0.05 -0.04 3.15 2.94 3gdjD1 PHE 42 HB3 -1.33 -0.10 0.07 -0.04 3.06 1.66 3gdjD1 PHE 42 HD2 -0.84 0.05 -0.08 -0.04 7.28 6.37 3gdjD1 PHE 42 HE2 -0.08 -0.00 -0.08 -0.04 7.38 7.18 3gdjD1 PHE 42 HZ 0.11 -0.02 -0.08 -0.04 7.32 7.29 3gdjD1 GLU 43 H 0.04 0.26 -0.19 -0.55 8.60 8.17 3gdjD1 GLU 43 HA 0.08 0.12 0.36 -0.75 4.29 4.10 3gdjD1 GLU 43 HB2 0.02 0.14 0.10 -0.04 2.09 2.31 3gdjD1 GLU 43 HB3 0.06 -0.04 0.08 -0.04 1.99 2.04 3gdjD1 GLU 43 HG2 0.04 -0.01 0.03 -0.04 2.34 2.37 3gdjD1 GLU 43 HG3 0.03 0.02 0.00 -0.04 2.34 2.35 3gdjD1 SER 44 H 0.22 0.11 -0.20 -0.55 8.46 8.04 3gdjD1 SER 44 HA 0.11 0.08 0.34 -0.75 4.49 4.27 3gdjD1 SER 44 HB2 0.07 0.01 0.04 -0.04 3.95 4.03 3gdjD1 SER 44 HB3 0.11 0.01 0.06 -0.04 3.93 4.07 3gdjD1 PHE 45 H 0.62 0.34 -0.54 -0.55 8.34 8.21 3gdjD1 PHE 45 HA 0.05 -0.03 0.26 -0.75 4.62 4.14 3gdjD1 PHE 45 HB2 0.10 0.33 -0.03 -0.04 3.15 3.51 3gdjD1 PHE 45 HB3 0.04 -0.09 -0.01 -0.04 3.06 2.97 3gdjD1 PHE 45 HD2 0.07 -0.12 -0.17 -0.04 7.28 7.02 3gdjD1 PHE 45 HE2 0.09 0.02 -0.13 -0.04 7.38 7.32 3gdjD1 PHE 45 HZ -0.03 0.00 -0.06 -0.04 7.32 7.19 3gdjD1 GLY 46 H 0.16 0.24 -0.68 -0.55 8.43 7.60 3gdjD1 GLY 46 HA2 0.07 0.03 0.27 -0.51 4.01 3.87 3gdjD1 GLY 46 HA3 0.07 -0.03 0.46 -0.51 4.01 4.00 3gdjD1 ASP 47 H 0.05 0.12 0.18 -0.55 8.40 8.21 3gdjD1 ASP 47 HA 0.04 -0.00 0.20 -0.75 4.63 4.11 3gdjD1 ASP 47 HB2 0.03 0.02 0.13 -0.04 2.71 2.84 3gdjD1 ASP 47 HB3 0.03 0.06 0.18 -0.04 2.70 2.93 3gdjD1 LEU 48 H 0.03 0.17 0.15 -0.55 8.37 8.19 3gdjD1 LEU 48 HA 0.02 0.14 0.68 -0.75 4.35 4.43 3gdjD1 LEU 48 HB2 0.02 0.03 0.05 -0.04 1.64 1.70 3gdjD1 LEU 48 HB3 -0.01 -0.01 0.12 -0.04 1.64 1.69 3gdjD1 LEU 48 HG 0.08 0.15 -0.62 -0.04 1.64 1.21 3gdjD1 LEU 48 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 3gdjD1 LEU 48 HD23 0.06 0.01 -0.12 -0.04 0.89 0.80 3gdjD1 SER 49 H 0.01 0.03 -0.05 -0.55 8.46 7.91 3gdjD1 SER 49 HA 0.00 0.22 0.38 -0.75 4.49 4.34 3gdjD1 SER 49 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 3gdjD1 SER 49 HB3 0.01 -0.00 0.06 -0.04 3.93 3.96 3gdjD1 THR 50 H -0.00 0.03 -0.06 -0.55 8.28 7.70 3gdjD1 THR 50 HA -0.01 0.32 0.81 -0.75 4.39 4.76 3gdjD1 THR 50 HB -0.01 -0.08 0.14 -0.04 4.32 4.33 3gdjD1 THR 50 HG23 -0.00 0.04 -0.11 -0.04 1.22 1.11 3gdjD1 ALA 51 H -0.02 0.21 0.13 -0.55 8.40 8.18 3gdjD1 ALA 51 HA -0.03 0.18 0.51 -0.75 4.34 4.25 3gdjD1 ALA 51 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 3gdjD1 ASP 52 H -0.01 0.08 -0.07 -0.55 8.40 7.85 3gdjD1 ASP 52 HA -0.01 0.13 0.38 -0.75 4.63 4.38 3gdjD1 ASP 52 HB2 -0.01 0.03 0.06 -0.04 2.71 2.75 3gdjD1 ASP 52 HB3 -0.01 -0.05 0.02 -0.04 2.70 2.62 3gdjD1 ALA 53 H -0.00 -0.05 -0.39 -0.55 8.40 7.40 3gdjD1 ALA 53 HA 0.01 0.11 0.42 -0.75 4.34 4.13 3gdjD1 ALA 53 HB3 0.01 0.01 -0.05 -0.04 1.41 1.34 3gdjD1 VAL 54 H -0.01 0.44 -0.15 -0.55 8.24 7.98 3gdjD1 VAL 54 HA 0.01 0.09 0.46 -0.75 4.13 3.93 3gdjD1 VAL 54 HB -0.03 0.01 0.13 -0.04 2.12 2.19 3gdjD1 VAL 54 HG13 -0.04 0.02 -0.07 -0.04 0.97 0.84 3gdjD1 VAL 54 HG23 -0.03 0.02 -0.06 -0.04 0.95 0.85 3gdjD1 MET 55 H -0.01 0.62 -0.14 -0.55 8.47 8.39 3gdjD1 MET 55 HA -0.01 0.05 0.37 -0.75 4.52 4.18 3gdjD1 MET 55 HB2 -0.01 0.01 0.03 -0.04 2.15 2.14 3gdjD1 MET 55 HB3 -0.01 -0.05 0.07 -0.04 2.03 2.00 3gdjD1 MET 55 HG2 -0.02 0.20 0.04 -0.04 2.63 2.80 3gdjD1 MET 55 HG3 -0.02 -0.06 -0.03 -0.04 2.56 2.40 3gdjD1 MET 55 HE3 -0.02 0.03 0.03 -0.04 2.10 2.10 3gdjD1 ASN 56 H 0.00 0.32 -0.49 -0.55 8.53 7.82 3gdjD1 ASN 56 HA 0.00 0.13 0.79 -0.75 4.76 4.92 3gdjD1 ASN 56 HB2 0.00 0.16 0.14 -0.04 2.88 3.14 3gdjD1 ASN 56 HB3 -0.00 -0.08 0.21 -0.04 2.79 2.88 3gdjD1 ASN 56 HD21 -0.01 -0.08 -0.06 -0.04 7.03 6.83 3gdjD1 ASN 56 HD22 -0.01 0.42 0.07 -0.04 7.74 8.18 3gdjD1 ASN 57 H 0.02 0.32 -0.35 -0.55 8.53 7.96 3gdjD1 ASN 57 HA 0.02 0.17 0.83 -0.75 4.76 5.03 3gdjD1 ASN 57 HB2 0.04 0.41 0.19 -0.04 2.88 3.47 3gdjD1 ASN 57 HB3 0.06 -0.02 0.28 -0.04 2.79 3.06 3gdjD1 ASN 57 HD21 0.11 0.43 0.01 -0.04 7.03 7.55 3gdjD1 ASN 57 HD22 0.07 0.23 -0.01 -0.04 7.74 7.99 3gdjD1 PRO 58 HA 0.01 0.07 0.44 -0.51 4.44 4.44 3gdjD1 PRO 58 HB2 -0.02 0.02 0.03 -0.04 2.28 2.27 3gdjD1 PRO 58 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 3gdjD1 PRO 58 HG2 -0.01 0.05 0.10 -0.04 2.03 2.13 3gdjD1 PRO 58 HG3 -0.00 0.07 0.06 -0.04 2.03 2.12 3gdjD1 PRO 58 HD2 -0.00 0.07 0.27 -0.04 3.68 3.98 3gdjD1 PRO 58 HD3 0.01 0.48 0.39 -0.04 3.65 4.49 3gdjD1 LYS 59 H -0.03 0.21 -0.15 -0.55 8.42 7.89 3gdjD1 LYS 59 HA -0.12 0.09 0.63 -0.75 4.32 4.16 3gdjD1 LYS 59 HB2 -0.24 0.05 0.08 -0.04 1.87 1.72 3gdjD1 LYS 59 HB3 -0.54 0.07 -0.04 -0.04 1.79 1.24 3gdjD1 LYS 59 HG2 -1.50 0.00 -0.07 -0.04 1.46 -0.15 3gdjD1 LYS 59 HG3 -0.38 -0.04 0.06 -0.04 1.46 1.05 3gdjD1 LYS 59 HD2 -0.25 -0.01 -0.05 -0.04 1.69 1.34 3gdjD1 LYS 59 HD3 -0.24 0.02 -0.04 -0.04 1.68 1.38 3gdjD1 LYS 59 HE2 -0.19 0.20 -0.20 -0.04 2.99 2.76 3gdjD1 LYS 59 HE3 -0.82 -0.06 -0.30 -0.04 2.99 1.77 3gdjD1 VAL 60 H 0.12 0.19 -0.17 -0.55 8.24 7.83 3gdjD1 VAL 60 HA 0.33 0.03 0.45 -0.75 4.13 4.18 3gdjD1 VAL 60 HB 0.07 0.24 0.22 -0.04 2.12 2.62 3gdjD1 VAL 60 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 3gdjD1 VAL 60 HG23 0.12 -0.00 0.04 -0.04 0.95 1.07 3gdjD1 LYS 61 H 0.05 0.49 -0.11 -0.55 8.42 8.30 3gdjD1 LYS 61 HA 0.04 -0.04 0.43 -0.75 4.32 3.99 3gdjD1 LYS 61 HB2 0.02 0.12 0.06 -0.04 1.87 2.03 3gdjD1 LYS 61 HB3 0.02 0.06 0.12 -0.04 1.79 1.95 3gdjD1 LYS 61 HG2 0.01 -0.04 -0.00 -0.04 1.46 1.39 3gdjD1 LYS 61 HG3 0.01 0.00 0.05 -0.04 1.46 1.48 3gdjD1 LYS 61 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 3gdjD1 LYS 61 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 3gdjD1 LYS 61 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 3gdjD1 LYS 61 HE3 0.00 0.09 0.06 -0.04 2.99 3.10 3gdjD1 ALA 62 H 0.04 0.56 -0.09 -0.55 8.40 8.37 3gdjD1 ALA 62 HA 0.05 0.01 0.44 -0.75 4.34 4.09 3gdjD1 ALA 62 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 3gdjD1 HIS 63 H 0.22 0.64 -0.15 -0.55 8.41 8.58 3gdjD1 HIS 63 HA 0.14 0.02 0.49 -0.75 4.63 4.53 3gdjD1 HIS 63 HB2 0.33 0.02 0.08 -0.04 3.26 3.65 3gdjD1 HIS 63 HB3 0.34 0.08 0.08 -0.04 3.20 3.66 3gdjD1 HIS 63 HD2 0.25 0.02 -0.13 -0.04 6.97 7.06 3gdjD1 HIS 63 HE1 0.19 0.00 -0.04 -0.04 7.75 7.86 3gdjD1 GLY 64 H 0.12 0.68 -0.19 -0.55 8.43 8.50 3gdjD1 GLY 64 HA2 0.00 0.03 0.33 -0.51 4.01 3.86 3gdjD1 GLY 64 HA3 0.03 0.05 -0.17 -0.51 4.01 3.41 3gdjD1 SER 65 H 0.04 0.59 -0.23 -0.55 8.46 8.31 3gdjD1 SER 65 HA 0.03 -0.02 0.45 -0.75 4.49 4.20 3gdjD1 SER 65 HB2 0.02 0.04 0.14 -0.04 3.95 4.11 3gdjD1 SER 65 HB3 0.04 0.20 0.16 -0.04 3.93 4.29 3gdjD1 LYS 66 H 0.03 0.47 -0.13 -0.55 8.42 8.23 3gdjD1 LYS 66 HA 0.06 0.01 0.52 -0.75 4.32 4.16 3gdjD1 LYS 66 HB2 0.02 0.14 0.13 -0.04 1.87 2.12 3gdjD1 LYS 66 HB3 0.07 -0.04 0.03 -0.04 1.79 1.80 3gdjD1 LYS 66 HG2 0.07 -0.04 0.04 -0.04 1.46 1.48 3gdjD1 LYS 66 HG3 0.07 0.12 0.07 -0.04 1.46 1.69 3gdjD1 LYS 66 HD2 0.17 0.01 -0.01 -0.04 1.69 1.82 3gdjD1 LYS 66 HD3 0.10 -0.02 -0.00 -0.04 1.68 1.72 3gdjD1 LYS 66 HE2 0.07 -0.01 -0.02 -0.04 2.99 2.99 3gdjD1 LYS 66 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 3gdjD1 VAL 67 H -0.05 0.50 -0.26 -0.55 8.24 7.88 3gdjD1 VAL 67 HA 0.05 0.03 0.50 -0.75 4.13 3.95 3gdjD1 VAL 67 HB 0.02 0.16 0.20 -0.04 2.12 2.46 3gdjD1 VAL 67 HG13 0.27 -0.02 -0.10 -0.04 0.97 1.07 3gdjD1 VAL 67 HG23 -0.21 0.04 -0.01 -0.04 0.95 0.73 3gdjD1 LEU 68 H 0.14 0.54 -0.03 -0.55 8.37 8.48 3gdjD1 LEU 68 HA 0.49 0.02 0.55 -0.75 4.35 4.65 3gdjD1 LEU 68 HB2 0.09 -0.07 0.15 -0.04 1.64 1.77 3gdjD1 LEU 68 HB3 0.11 0.18 0.17 -0.04 1.64 2.07 3gdjD1 LEU 68 HG 0.26 -0.02 0.00 -0.04 1.64 1.84 3gdjD1 LEU 68 HD13 -0.13 -0.03 -0.10 -0.04 0.93 0.64 3gdjD1 LEU 68 HD23 -0.18 -0.02 -0.02 -0.04 0.89 0.63 3gdjD1 ASN 69 H 0.17 0.54 -0.10 -0.55 8.53 8.59 3gdjD1 ASN 69 HA 0.27 0.03 0.56 -0.75 4.76 4.87 3gdjD1 ASN 69 HB2 0.11 0.12 0.13 -0.04 2.88 3.19 3gdjD1 ASN 69 HB3 0.11 -0.04 0.04 -0.04 2.79 2.87 3gdjD1 ASN 69 HD21 0.07 -0.05 -0.06 -0.04 7.03 6.94 3gdjD1 ASN 69 HD22 0.07 -0.02 -0.03 -0.04 7.74 7.73 3gdjD1 SER 70 H 0.15 0.38 -0.32 -0.55 8.46 8.13 3gdjD1 SER 70 HA 0.06 0.04 0.57 -0.75 4.49 4.41 3gdjD1 SER 70 HB2 0.07 0.07 0.13 -0.04 3.95 4.18 3gdjD1 SER 70 HB3 0.02 0.13 0.14 -0.04 3.93 4.18 3gdjD1 PHE 71 H 0.33 0.44 -0.14 -0.55 8.34 8.42 3gdjD1 PHE 71 HA 0.08 0.03 0.55 -0.75 4.62 4.52 3gdjD1 PHE 71 HB2 0.30 0.14 0.20 -0.04 3.15 3.76 3gdjD1 PHE 71 HB3 -0.07 -0.04 -0.02 -0.04 3.06 2.88 3gdjD1 PHE 71 HD2 0.08 0.09 -0.01 -0.04 7.28 7.39 3gdjD1 PHE 71 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.30 3gdjD1 PHE 71 HZ 0.02 -0.01 -0.10 -0.04 7.32 7.19 3gdjD1 GLY 72 H 0.30 0.49 -0.19 -0.55 8.43 8.48 3gdjD1 GLY 72 HA2 -0.60 -0.01 0.33 -0.51 4.01 3.22 3gdjD1 GLY 72 HA3 0.16 0.09 0.28 -0.51 4.01 4.03 3gdjD1 ASP 73 H 0.06 0.46 -0.27 -0.55 8.40 8.10 3gdjD1 ASP 73 HA 0.05 0.01 0.41 -0.75 4.63 4.34 3gdjD1 ASP 73 HB2 -0.07 0.20 0.14 -0.04 2.71 2.94 3gdjD1 ASP 73 HB3 -0.12 -0.04 -0.02 -0.04 2.70 2.49 3gdjD1 GLY 74 H 0.01 0.42 -0.33 -0.55 8.43 7.98 3gdjD1 GLY 74 HA2 -0.06 0.02 0.35 -0.51 4.01 3.82 3gdjD1 GLY 74 HA3 0.11 0.06 0.24 -0.51 4.01 3.91 3gdjD1 LEU 75 H -0.15 0.44 -0.18 -0.55 8.37 7.94 3gdjD1 LEU 75 HA -0.13 -0.01 0.45 -0.75 4.35 3.91 3gdjD1 LEU 75 HB2 -0.42 0.15 0.15 -0.04 1.64 1.47 3gdjD1 LEU 75 HB3 -0.14 -0.04 -0.04 -0.04 1.64 1.38 3gdjD1 LEU 75 HG -0.39 -0.06 -0.01 -0.04 1.64 1.13 3gdjD1 LEU 75 HD13 -0.46 -0.01 -0.13 -0.04 0.93 0.29 3gdjD1 LEU 75 HD23 -0.85 -0.01 -0.08 -0.04 0.89 -0.09 3gdjD1 ASN 76 H -0.09 0.42 -0.33 -0.55 8.53 7.99 3gdjD1 ASN 76 HA -0.20 0.05 0.63 -0.75 4.76 4.48 3gdjD1 ASN 76 HB2 -0.15 0.16 0.12 -0.04 2.88 2.98 3gdjD1 ASN 76 HB3 -0.49 -0.07 0.11 -0.04 2.79 2.29 3gdjD1 ASN 76 HD21 -0.01 -0.05 -0.04 -0.04 7.03 6.89 3gdjD1 ASN 76 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 3gdjD1 HIS 77 H -0.04 0.38 -0.64 -0.55 8.41 7.57 3gdjD1 HIS 77 HA -0.05 0.10 0.79 -0.75 4.63 4.71 3gdjD1 HIS 77 HB2 -0.13 0.07 0.04 -0.04 3.26 3.21 3gdjD1 HIS 77 HB3 -0.09 -0.11 0.11 -0.04 3.20 3.08 3gdjD1 HIS 77 HD2 -0.06 -0.06 -0.00 -0.04 6.97 6.80 3gdjD1 HIS 77 HE1 -0.07 -0.05 -0.02 -0.04 7.75 7.57 3gdjD1 LEU 78 H -0.02 0.24 -0.11 -0.55 8.37 7.93 3gdjD1 LEU 78 HA -0.00 0.11 0.28 -0.75 4.35 3.99 3gdjD1 LEU 78 HB2 -0.02 -0.04 0.06 -0.04 1.64 1.60 3gdjD1 LEU 78 HB3 -0.03 0.03 0.03 -0.04 1.64 1.63 3gdjD1 LEU 78 HG -0.05 0.14 0.13 -0.04 1.64 1.82 3gdjD1 LEU 78 HD13 -0.13 -0.03 0.02 -0.04 0.93 0.75 3gdjD1 LEU 78 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 3gdjD1 ASP 79 H 0.00 0.04 -0.38 -0.55 8.40 7.52 3gdjD1 ASP 79 HA 0.00 0.23 0.71 -0.75 4.63 4.82 3gdjD1 ASP 79 HB2 -0.00 -0.00 0.08 -0.04 2.71 2.75 3gdjD1 ASP 79 HB3 0.00 0.00 0.07 -0.04 2.70 2.73 3gdjD1 ASN 80 H 0.02 0.60 -0.27 -0.55 8.53 8.33 3gdjD1 ASN 80 HA -0.03 0.12 0.82 -0.75 4.76 4.92 3gdjD1 ASN 80 HB2 -0.02 0.05 -0.17 -0.04 2.88 2.71 3gdjD1 ASN 80 HB3 -0.01 0.05 0.11 -0.04 2.79 2.90 3gdjD1 ASN 80 HD21 -0.07 -0.01 0.04 -0.04 7.03 6.95 3gdjD1 ASN 80 HD22 -0.05 0.14 0.10 -0.04 7.74 7.88 3gdjD1 LEU 81 H -0.01 0.29 -0.07 -0.55 8.37 8.04 3gdjD1 LEU 81 HA -0.02 0.11 0.55 -0.75 4.35 4.23 3gdjD1 LEU 81 HB2 0.03 0.01 0.06 -0.04 1.64 1.71 3gdjD1 LEU 81 HB3 0.18 0.00 -0.02 -0.04 1.64 1.76 3gdjD1 LEU 81 HG 0.03 0.08 0.01 -0.04 1.64 1.72 3gdjD1 LEU 81 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.82 3gdjD1 LEU 81 HD23 0.11 -0.00 -0.09 -0.04 0.89 0.87 3gdjD1 LYS 82 H -0.05 0.15 -0.07 -0.55 8.42 7.89 3gdjD1 LYS 82 HA -0.10 0.12 0.33 -0.75 4.32 3.92 3gdjD1 LYS 82 HB2 -0.13 -0.05 0.10 -0.04 1.87 1.75 3gdjD1 LYS 82 HB3 -0.24 0.04 -0.04 -0.04 1.79 1.51 3gdjD1 LYS 82 HG2 -0.37 0.06 0.05 -0.04 1.46 1.16 3gdjD1 LYS 82 HG3 -0.14 -0.00 0.05 -0.04 1.46 1.33 3gdjD1 LYS 82 HD2 -0.17 -0.01 0.02 -0.04 1.69 1.49 3gdjD1 LYS 82 HD3 -0.50 0.00 0.00 -0.04 1.68 1.14 3gdjD1 LYS 82 HE2 -0.24 0.04 -0.00 -0.04 2.99 2.76 3gdjD1 LYS 82 HE3 -0.09 0.01 0.00 -0.04 2.99 2.87 3gdjD1 GLY 83 H -0.10 0.10 -0.26 -0.55 8.43 7.63 3gdjD1 GLY 83 HA2 -0.09 0.04 0.41 -0.51 4.01 3.86 3gdjD1 GLY 83 HA3 -0.10 0.05 0.26 -0.51 4.01 3.71 3gdjD1 THR 84 H -0.17 0.35 -0.25 -0.55 8.28 7.65 3gdjD1 THR 84 HA -0.32 0.02 0.46 -0.75 4.39 3.80 3gdjD1 THR 84 HB -0.58 0.06 0.14 -0.04 4.32 3.91 3gdjD1 THR 84 HG23 -0.60 -0.02 -0.16 -0.04 1.22 0.40 3gdjD1 TYR 85 H -0.10 0.61 -0.12 -0.55 8.29 8.13 3gdjD1 TYR 85 HA -0.11 0.10 0.74 -0.75 4.56 4.54 3gdjD1 TYR 85 HB2 -0.14 0.12 -0.14 -0.04 3.06 2.86 3gdjD1 TYR 85 HB3 -0.18 -0.10 0.02 -0.04 2.98 2.69 3gdjD1 TYR 85 HD2 -0.16 0.01 -0.03 -0.04 7.15 6.93 3gdjD1 TYR 85 HE2 -0.18 -0.02 -0.06 -0.04 6.85 6.56 3gdjD1 ALA 86 H -0.06 0.30 -0.37 -0.55 8.40 7.72 3gdjD1 ALA 86 HA -0.01 0.08 0.39 -0.75 4.34 4.04 3gdjD1 ALA 86 HB3 -0.04 0.04 0.11 -0.04 1.41 1.48 3gdjD1 LYS 87 H -0.04 0.22 -0.09 -0.55 8.42 7.96 3gdjD1 LYS 87 HA -0.02 0.08 0.54 -0.75 4.32 4.17 3gdjD1 LYS 87 HB2 -0.03 0.04 0.11 -0.04 1.87 1.95 3gdjD1 LYS 87 HB3 -0.02 0.03 0.06 -0.04 1.79 1.82 3gdjD1 LYS 87 HG2 -0.01 0.02 -0.03 -0.04 1.46 1.40 3gdjD1 LYS 87 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.35 3gdjD1 LYS 87 HD2 -0.02 -0.01 0.04 -0.04 1.69 1.66 3gdjD1 LYS 87 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 3gdjD1 LYS 87 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 3gdjD1 LYS 87 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 3gdjD1 LEU 88 H 0.02 0.17 -0.21 -0.55 8.37 7.80 3gdjD1 LEU 88 HA 0.07 0.03 0.47 -0.75 4.35 4.17 3gdjD1 LEU 88 HB2 0.09 0.11 0.12 -0.04 1.64 1.92 3gdjD1 LEU 88 HB3 0.11 -0.01 0.04 -0.04 1.64 1.75 3gdjD1 LEU 88 HG 0.05 -0.03 0.04 -0.04 1.64 1.65 3gdjD1 LEU 88 HD13 0.13 0.02 0.01 -0.04 0.93 1.05 3gdjD1 LEU 88 HD23 0.12 -0.00 0.00 -0.04 0.89 0.97 3gdjD1 SER 89 H 0.00 0.64 -0.14 -0.55 8.46 8.42 3gdjD1 SER 89 HA -0.08 0.20 0.62 -0.75 4.49 4.48 3gdjD1 SER 89 HB2 -0.02 0.19 0.16 -0.04 3.95 4.23 3gdjD1 SER 89 HB3 -0.01 0.15 0.19 -0.04 3.93 4.22 3gdjD1 GLU 90 H -0.02 0.41 -0.12 -0.55 8.60 8.32 3gdjD1 GLU 90 HA -0.07 -0.00 0.48 -0.75 4.29 3.94 3gdjD1 GLU 90 HB2 -0.04 -0.04 0.12 -0.04 2.09 2.09 3gdjD1 GLU 90 HB3 -0.03 0.05 0.16 -0.04 1.99 2.13 3gdjD1 GLU 90 HG2 -0.02 0.05 0.25 -0.04 2.34 2.58 3gdjD1 GLU 90 HG3 -0.03 0.02 -0.02 -0.04 2.34 2.28 3gdjD1 LEU 91 H -0.01 0.43 -0.16 -0.55 8.37 8.08 3gdjD1 LEU 91 HA -0.08 0.01 0.48 -0.75 4.35 4.01 3gdjD1 LEU 91 HB2 -0.04 0.00 0.12 -0.04 1.64 1.68 3gdjD1 LEU 91 HB3 -0.02 0.10 0.22 -0.04 1.64 1.90 3gdjD1 LEU 91 HG -0.33 0.02 -0.25 -0.04 1.64 1.03 3gdjD1 LEU 91 HD13 -0.09 -0.02 0.02 -0.04 0.93 0.80 3gdjD1 LEU 91 HD23 -0.08 -0.01 -0.01 -0.04 0.89 0.75 3gdjD1 HIS 92 H 0.11 0.71 -0.00 -0.55 8.41 8.68 3gdjD1 HIS 92 HA -0.02 -0.01 0.41 -0.75 4.63 4.26 3gdjD1 HIS 92 HB2 -0.03 0.19 0.19 -0.04 3.26 3.57 3gdjD1 HIS 92 HB3 0.39 -0.04 0.01 -0.04 3.20 3.51 3gdjD1 HIS 92 HD2 0.17 -0.03 -0.02 -0.04 6.97 7.04 3gdjD1 HIS 92 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.64 3gdjD1 CYS 93 H -0.03 0.47 -0.18 -0.55 8.50 8.22 3gdjD1 CYS 93 HA 0.04 0.12 0.73 -0.75 4.58 4.72 3gdjD1 CYS 93 HB2 -0.30 0.00 0.12 -0.04 2.97 2.76 3gdjD1 CYS 93 HB3 -0.92 -0.02 -0.05 -0.04 2.97 1.94 3gdjD1 ASP 94 H -0.14 0.40 0.16 -0.55 8.40 8.27 3gdjD1 ASP 94 HA -0.18 0.10 0.39 -0.75 4.63 4.19 3gdjD1 ASP 94 HB2 -0.09 0.15 0.18 -0.04 2.71 2.91 3gdjD1 ASP 94 HB3 -0.05 -0.04 0.05 -0.04 2.70 2.62 3gdjD1 LYS 95 H -0.18 0.27 -0.01 -0.55 8.42 7.95 3gdjD1 LYS 95 HA -0.11 0.14 0.80 -0.75 4.32 4.40 3gdjD1 LYS 95 HB2 -0.07 -0.07 0.06 -0.04 1.87 1.76 3gdjD1 LYS 95 HB3 -0.10 0.13 0.27 -0.04 1.79 2.04 3gdjD1 LYS 95 HG2 -0.07 -0.02 -0.08 -0.04 1.46 1.25 3gdjD1 LYS 95 HG3 -0.04 0.02 -0.21 -0.04 1.46 1.19 3gdjD1 LYS 95 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 3gdjD1 LYS 95 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 3gdjD1 LYS 95 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.89 3gdjD1 LYS 95 HE3 -0.05 -0.00 0.01 -0.04 2.99 2.91 3gdjD1 LEU 96 H -0.16 0.37 0.05 -0.55 8.37 8.08 3gdjD1 LEU 96 HA 0.02 0.12 0.56 -0.75 4.35 4.30 3gdjD1 LEU 96 HB2 -0.15 0.03 0.10 -0.04 1.64 1.58 3gdjD1 LEU 96 HB3 -0.11 -0.03 0.03 -0.04 1.64 1.49 3gdjD1 LEU 96 HG -0.15 0.05 -0.01 -0.04 1.64 1.50 3gdjD1 LEU 96 HD13 -0.35 -0.03 -0.08 -0.04 0.93 0.43 3gdjD1 LEU 96 HD23 -0.08 0.00 -0.03 -0.04 0.89 0.74 3gdjD1 HIS 97 H -0.19 0.08 -0.35 -0.55 8.41 7.41 3gdjD1 HIS 97 HA 0.18 0.17 0.35 -0.75 4.63 4.59 3gdjD1 HIS 97 HB2 0.14 0.13 0.00 -0.04 3.26 3.49 3gdjD1 HIS 97 HB3 0.13 -0.12 0.14 -0.04 3.20 3.31 3gdjD1 HIS 97 HD2 0.07 0.03 -0.28 -0.04 6.97 6.74 3gdjD1 HIS 97 HE1 0.06 -0.11 0.03 -0.04 7.75 7.69 3gdjD1 VAL 98 H 0.03 0.55 0.07 -0.55 8.24 8.34 3gdjD1 VAL 98 HA -0.30 0.06 0.65 -0.75 4.13 3.78 3gdjD1 VAL 98 HB 0.03 0.00 0.03 -0.04 2.12 2.14 3gdjD1 VAL 98 HG13 -0.33 0.01 -0.15 -0.04 0.97 0.45 3gdjD1 VAL 98 HG23 -0.70 0.00 -0.03 -0.04 0.95 0.18 3gdjD1 ASP 99 H 0.05 0.13 0.13 -0.55 8.40 8.17 3gdjD1 ASP 99 HA -0.21 0.19 0.51 -0.75 4.63 4.37 3gdjD1 ASP 99 HB2 -0.03 0.12 0.14 -0.04 2.71 2.89 3gdjD1 ASP 99 HB3 -0.03 -0.09 0.15 -0.04 2.70 2.68 3gdjD1 PRO 100 HA -1.02 0.09 0.33 -0.51 4.44 3.33 3gdjD1 PRO 100 HB2 0.01 0.01 -0.06 -0.04 2.28 2.21 3gdjD1 PRO 100 HB3 0.22 0.11 0.11 -0.04 2.02 2.42 3gdjD1 PRO 100 HG2 -0.20 -0.05 0.07 -0.04 2.03 1.82 3gdjD1 PRO 100 HG3 -0.34 0.12 0.08 -0.04 2.03 1.85 3gdjD1 PRO 100 HD2 -0.41 0.05 0.27 -0.04 3.68 3.56 3gdjD1 PRO 100 HD3 -0.54 0.32 0.23 -0.04 3.65 3.62 3gdjD1 GLU 101 H -0.15 0.15 -0.32 -0.55 8.60 7.72 3gdjD1 GLU 101 HA -0.03 0.07 0.51 -0.75 4.29 4.09 3gdjD1 GLU 101 HB2 -0.05 0.04 0.06 -0.04 2.09 2.10 3gdjD1 GLU 101 HB3 -0.05 0.02 0.01 -0.04 1.99 1.92 3gdjD1 GLU 101 HG2 -0.02 0.04 -0.04 -0.04 2.34 2.27 3gdjD1 GLU 101 HG3 0.01 -0.02 -0.22 -0.04 2.34 2.08 3gdjD1 ASN 102 H -0.15 0.54 -0.19 -0.55 8.53 8.18 3gdjD1 ASN 102 HA 0.01 0.01 0.47 -0.75 4.76 4.50 3gdjD1 ASN 102 HB2 -0.15 0.19 0.01 -0.04 2.88 2.89 3gdjD1 ASN 102 HB3 0.07 -0.02 0.04 -0.04 2.79 2.83 3gdjD1 ASN 102 HD21 0.30 -0.04 0.05 -0.04 7.03 7.30 3gdjD1 ASN 102 HD22 0.02 0.20 0.12 -0.04 7.74 8.05 3gdjD1 PHE 103 H -0.29 0.33 -0.39 -0.55 8.34 7.45 3gdjD1 PHE 103 HA -0.00 0.06 0.48 -0.75 4.62 4.41 3gdjD1 PHE 103 HB2 -0.02 0.14 0.09 -0.04 3.15 3.32 3gdjD1 PHE 103 HB3 -0.08 -0.05 0.03 -0.04 3.06 2.92 3gdjD1 PHE 103 HD2 -0.04 0.03 -0.06 -0.04 7.28 7.16 3gdjD1 PHE 103 HE2 0.05 0.01 -0.15 -0.04 7.38 7.25 3gdjD1 PHE 103 HZ 0.08 0.03 -0.16 -0.04 7.32 7.24 3gdjD1 ARG 104 H 0.10 0.32 -0.12 -0.55 8.46 8.20 3gdjD1 ARG 104 HA 0.11 0.07 0.51 -0.75 4.34 4.27 3gdjD1 ARG 104 HB2 0.04 0.16 0.14 -0.04 1.90 2.19 3gdjD1 ARG 104 HB3 0.06 -0.03 0.02 -0.04 1.80 1.80 3gdjD1 ARG 104 HG2 0.08 -0.01 0.01 -0.04 1.67 1.71 3gdjD1 ARG 104 HG3 0.08 0.10 0.07 -0.04 1.67 1.87 3gdjD1 ARG 104 HD2 0.03 -0.01 0.02 -0.04 3.22 3.22 3gdjD1 ARG 104 HD3 0.05 -0.01 -0.00 -0.04 3.22 3.21 3gdjD1 LEU 105 H 0.02 0.44 -0.14 -0.55 8.37 8.14 3gdjD1 LEU 105 HA -0.01 0.03 0.38 -0.75 4.35 4.00 3gdjD1 LEU 105 HB2 -0.11 0.05 0.15 -0.04 1.64 1.69 3gdjD1 LEU 105 HB3 -0.39 0.00 -0.03 -0.04 1.64 1.19 3gdjD1 LEU 105 HG -0.07 0.07 -0.00 -0.04 1.64 1.59 3gdjD1 LEU 105 HD13 -0.21 -0.01 -0.06 -0.04 0.93 0.61 3gdjD1 LEU 105 HD23 -0.29 -0.01 -0.02 -0.04 0.89 0.54 3gdjD1 LEU 106 H 0.09 0.54 -0.18 -0.55 8.37 8.27 3gdjD1 LEU 106 HA 0.11 0.03 0.49 -0.75 4.35 4.23 3gdjD1 LEU 106 HB2 0.15 0.04 0.10 -0.04 1.64 1.88 3gdjD1 LEU 106 HB3 0.20 0.10 0.11 -0.04 1.64 2.01 3gdjD1 LEU 106 HG 0.26 -0.03 -0.28 -0.04 1.64 1.55 3gdjD1 LEU 106 HD13 0.11 -0.03 -0.05 -0.04 0.93 0.92 3gdjD1 LEU 106 HD23 0.23 0.00 -0.06 -0.04 0.89 1.02 3gdjD1 GLY 107 H 0.17 0.51 -0.23 -0.55 8.43 8.32 3gdjD1 GLY 107 HA2 0.16 -0.00 0.53 -0.51 4.01 4.18 3gdjD1 GLY 107 HA3 0.17 0.12 0.31 -0.51 4.01 4.11 3gdjD1 ASN 108 H 0.09 0.56 -0.21 -0.55 8.53 8.43 3gdjD1 ASN 108 HA 0.08 0.02 0.58 -0.75 4.76 4.68 3gdjD1 ASN 108 HB2 0.08 0.14 0.13 -0.04 2.88 3.20 3gdjD1 ASN 108 HB3 0.09 -0.05 0.01 -0.04 2.79 2.80 3gdjD1 ASN 108 HD21 0.07 -0.03 -0.03 -0.04 7.03 6.99 3gdjD1 ASN 108 HD22 0.07 -0.01 -0.04 -0.04 7.74 7.73 3gdjD1 VAL 109 H 0.08 0.42 -0.19 -0.55 8.24 8.00 3gdjD1 VAL 109 HA 0.05 0.04 0.58 -0.75 4.13 4.05 3gdjD1 VAL 109 HB 0.07 0.10 0.18 -0.04 2.12 2.44 3gdjD1 VAL 109 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.88 3gdjD1 VAL 109 HG23 0.19 0.07 -0.00 -0.04 0.95 1.17 3gdjD1 LEU 110 H -0.01 0.58 -0.12 -0.55 8.37 8.27 3gdjD1 LEU 110 HA -0.11 -0.00 0.49 -0.75 4.35 3.97 3gdjD1 LEU 110 HB2 -0.25 0.04 0.11 -0.04 1.64 1.50 3gdjD1 LEU 110 HB3 -0.19 0.19 0.16 -0.04 1.64 1.75 3gdjD1 LEU 110 HG -0.16 -0.03 -0.23 -0.04 1.64 1.19 3gdjD1 LEU 110 HD13 -0.17 -0.02 -0.02 -0.04 0.93 0.68 3gdjD1 LEU 110 HD23 -0.71 0.01 -0.03 -0.04 0.89 0.11 3gdjD1 VAL 111 H -0.01 0.47 -0.19 -0.55 8.24 7.95 3gdjD1 VAL 111 HA -0.10 -0.01 0.43 -0.75 4.13 3.70 3gdjD1 VAL 111 HB 0.08 0.14 0.14 -0.04 2.12 2.44 3gdjD1 VAL 111 HG13 0.28 -0.02 -0.08 -0.04 0.97 1.11 3gdjD1 VAL 111 HG23 0.15 0.05 -0.01 -0.04 0.95 1.10 3gdjD1 VAL 112 H -0.01 0.44 -0.31 -0.55 8.24 7.81 3gdjD1 VAL 112 HA -0.02 0.01 0.43 -0.75 4.13 3.79 3gdjD1 VAL 112 HB -0.00 0.14 0.21 -0.04 2.12 2.43 3gdjD1 VAL 112 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 3gdjD1 VAL 112 HG23 0.04 0.04 0.04 -0.04 0.95 1.03 3gdjD1 VAL 113 H -0.08 0.61 -0.06 -0.55 8.24 8.16 3gdjD1 VAL 113 HA -0.02 0.01 0.41 -0.75 4.13 3.77 3gdjD1 VAL 113 HB -0.15 0.08 0.14 -0.04 2.12 2.15 3gdjD1 VAL 113 HG13 -0.16 -0.01 -0.04 -0.04 0.97 0.72 3gdjD1 VAL 113 HG23 -0.05 0.09 -0.03 -0.04 0.95 0.91 3gdjD1 LEU 114 H -0.27 0.61 -0.16 -0.55 8.37 8.00 3gdjD1 LEU 114 HA -0.13 -0.00 0.44 -0.75 4.35 3.90 3gdjD1 LEU 114 HB2 -0.90 0.12 0.11 -0.04 1.64 0.92 3gdjD1 LEU 114 HB3 -0.73 -0.05 -0.04 -0.04 1.64 0.78 3gdjD1 LEU 114 HG -0.28 0.23 0.00 -0.04 1.64 1.55 3gdjD1 LEU 114 HD13 -0.51 -0.02 -0.08 -0.04 0.93 0.28 3gdjD1 LEU 114 HD23 -0.22 -0.02 -0.05 -0.04 0.89 0.55 3gdjD1 ALA 115 H -0.59 0.56 -0.10 -0.55 8.40 7.72 3gdjD1 ALA 115 HA -0.16 0.01 0.51 -0.75 4.34 3.94 3gdjD1 ALA 115 HB3 0.01 0.05 0.13 -0.04 1.41 1.56 3gdjD1 ARG 116 H -0.07 0.53 -0.18 -0.55 8.46 8.19 3gdjD1 ARG 116 HA -0.04 -0.01 0.37 -0.75 4.34 3.90 3gdjD1 ARG 116 HB2 -0.02 0.07 0.13 -0.04 1.90 2.04 3gdjD1 ARG 116 HB3 0.05 0.15 0.14 -0.04 1.80 2.10 3gdjD1 ARG 116 HG2 -0.12 -0.01 -0.02 -0.04 1.67 1.49 3gdjD1 ARG 116 HG3 -0.05 -0.04 0.03 -0.04 1.67 1.57 3gdjD1 ARG 116 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 3gdjD1 ARG 116 HD3 -0.03 0.02 -0.04 -0.04 3.22 3.12 3gdjD1 HIS 117 H 0.06 0.39 -0.24 -0.55 8.41 8.08 3gdjD1 HIS 117 HA -0.25 0.05 0.53 -0.75 4.63 4.20 3gdjD1 HIS 117 HB2 -0.22 0.08 0.18 -0.04 3.26 3.27 3gdjD1 HIS 117 HB3 -0.76 -0.04 0.01 -0.04 3.20 2.37 3gdjD1 HIS 117 HD2 -0.14 0.27 0.07 -0.04 6.97 7.11 3gdjD1 HIS 117 HE1 -0.12 -0.05 -0.05 -0.04 7.75 7.48 3gdjD1 PHE 118 H 0.07 0.41 -0.14 -0.55 8.34 8.12 3gdjD1 PHE 118 HA 0.01 0.19 0.86 -0.75 4.62 4.93 3gdjD1 PHE 118 HB2 0.01 0.14 0.01 -0.04 3.15 3.26 3gdjD1 PHE 118 HB3 0.08 -0.16 -0.01 -0.04 3.06 2.93 3gdjD1 PHE 118 HD2 -0.07 0.08 0.01 -0.04 7.28 7.27 3gdjD1 PHE 118 HE2 -0.10 -0.05 -0.06 -0.04 7.38 7.13 3gdjD1 PHE 118 HZ -0.09 0.02 -0.50 -0.04 7.32 6.71 3gdjD1 GLY 119 H 0.06 0.57 0.02 -0.55 8.43 8.54 3gdjD1 GLY 119 HA2 0.05 0.11 0.33 -0.51 4.01 3.98 3gdjD1 GLY 119 HA3 0.05 -0.03 0.34 -0.51 4.01 3.86 3gdjD1 LYS 120 H 0.06 0.14 0.21 -0.55 8.42 8.28 3gdjD1 LYS 120 HA 0.08 0.15 0.46 -0.75 4.32 4.25 3gdjD1 LYS 120 HB2 0.04 -0.01 0.10 -0.04 1.87 1.95 3gdjD1 LYS 120 HB3 0.04 0.00 0.08 -0.04 1.79 1.87 3gdjD1 LYS 120 HG2 0.04 -0.00 0.09 -0.04 1.46 1.55 3gdjD1 LYS 120 HG3 0.05 0.04 -0.13 -0.04 1.46 1.38 3gdjD1 LYS 120 HD2 0.03 0.00 -0.02 -0.04 1.69 1.66 3gdjD1 LYS 120 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 3gdjD1 LYS 120 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 3gdjD1 LYS 120 HE3 0.02 -0.00 0.02 -0.04 2.99 2.99 3gdjD1 GLU 121 H 0.13 0.40 -0.10 -0.55 8.60 8.48 3gdjD1 GLU 121 HA 0.08 0.02 0.58 -0.75 4.29 4.21 3gdjD1 GLU 121 HB2 0.14 -0.00 0.14 -0.04 2.09 2.33 3gdjD1 GLU 121 HB3 0.25 0.11 0.03 -0.04 1.99 2.33 3gdjD1 GLU 121 HG2 0.07 -0.05 -0.01 -0.04 2.34 2.31 3gdjD1 GLU 121 HG3 0.08 -0.05 0.08 -0.04 2.34 2.41 3gdjD1 PHE 122 H 0.26 0.33 -0.66 -0.55 8.34 7.72 3gdjD1 PHE 122 HA -0.00 0.03 0.54 -0.75 4.62 4.44 3gdjD1 PHE 122 HB2 0.09 -0.01 -0.08 -0.04 3.15 3.11 3gdjD1 PHE 122 HB3 0.04 0.12 0.15 -0.04 3.06 3.34 3gdjD1 PHE 122 HD2 -0.07 0.02 -0.06 -0.04 7.28 7.13 3gdjD1 PHE 122 HE2 -0.28 0.00 -0.06 -0.04 7.38 7.00 3gdjD1 PHE 122 HZ -0.11 -0.03 0.01 -0.04 7.32 7.15 3gdjD1 THR 123 H -0.07 0.36 -0.21 -0.55 8.28 7.81 3gdjD1 THR 123 HA -0.02 0.20 0.32 -0.75 4.39 4.13 3gdjD1 THR 123 HB -0.04 -0.01 0.15 -0.04 4.32 4.38 3gdjD1 THR 123 HG23 -0.00 0.11 0.05 -0.04 1.22 1.34 3gdjD1 PRO 124 HA -0.07 0.12 0.56 -0.51 4.44 4.54 3gdjD1 PRO 124 HB2 -0.03 -0.02 0.08 -0.04 2.28 2.27 3gdjD1 PRO 124 HB3 -0.02 0.07 0.09 -0.04 2.02 2.11 3gdjD1 PRO 124 HG2 -0.01 0.06 0.10 -0.04 2.03 2.13 3gdjD1 PRO 124 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 3gdjD1 PRO 124 HD2 -0.02 0.07 0.23 -0.04 3.68 3.92 3gdjD1 PRO 124 HD3 -0.01 0.23 0.19 -0.04 3.65 4.01 3gdjD1 ASP 125 H -0.06 0.14 -0.16 -0.55 8.40 7.77 3gdjD1 ASP 125 HA -0.05 0.10 0.39 -0.75 4.63 4.31 3gdjD1 ASP 125 HB2 -0.05 -0.00 0.02 -0.04 2.71 2.64 3gdjD1 ASP 125 HB3 -0.05 0.01 -0.04 -0.04 2.70 2.59 3gdjD1 LEU 126 H -0.15 0.12 -0.25 -0.55 8.37 7.55 3gdjD1 LEU 126 HA -0.07 0.05 0.47 -0.75 4.35 4.04 3gdjD1 LEU 126 HB2 -0.10 -0.01 0.09 -0.04 1.64 1.59 3gdjD1 LEU 126 HB3 -0.34 0.08 0.07 -0.04 1.64 1.40 3gdjD1 LEU 126 HG -0.05 -0.00 -0.17 -0.04 1.64 1.37 3gdjD1 LEU 126 HD13 0.12 -0.01 -0.09 -0.04 0.93 0.91 3gdjD1 LEU 126 HD23 0.01 0.04 0.04 -0.04 0.89 0.94 3gdjD1 GLN 127 H -0.48 0.66 -0.14 -0.55 8.47 7.97 3gdjD1 GLN 127 HA -0.42 0.03 0.45 -0.75 4.36 3.67 3gdjD1 GLN 127 HB2 -0.57 0.11 0.01 -0.04 2.15 1.66 3gdjD1 GLN 127 HB3 -0.18 0.08 0.08 -0.04 2.02 1.96 3gdjD1 GLN 127 HG2 0.05 -0.07 -0.25 -0.04 2.40 2.10 3gdjD1 GLN 127 HG3 0.25 -0.01 -0.01 -0.04 2.39 2.58 3gdjD1 GLN 127 HE21 0.08 0.01 -0.05 -0.04 6.97 6.97 3gdjD1 GLN 127 HE22 0.10 -0.04 -0.07 -0.04 7.69 7.65 3gdjD1 ALA 128 H -0.09 0.39 -0.38 -0.55 8.40 7.77 3gdjD1 ALA 128 HA 0.00 0.02 0.37 -0.75 4.34 3.97 3gdjD1 ALA 128 HB3 -0.03 0.06 0.09 -0.04 1.41 1.49 3gdjD1 ALA 129 H -0.04 0.34 -0.23 -0.55 8.40 7.91 3gdjD1 ALA 129 HA -0.07 0.06 0.74 -0.75 4.34 4.32 3gdjD1 ALA 129 HB3 -0.11 0.03 0.12 -0.04 1.41 1.41 3gdjD1 TYR 130 H 0.16 0.54 -0.03 -0.55 8.29 8.42 3gdjD1 TYR 130 HA 0.02 0.01 0.60 -0.75 4.56 4.43 3gdjD1 TYR 130 HB2 0.14 0.11 0.18 -0.04 3.06 3.45 3gdjD1 TYR 130 HB3 0.16 -0.03 0.02 -0.04 2.98 3.09 3gdjD1 TYR 130 HD2 0.07 0.07 -0.00 -0.04 7.15 7.26 3gdjD1 TYR 130 HE2 0.19 0.01 -0.02 -0.04 6.85 7.00 3gdjD1 GLN 131 H 0.11 0.58 -0.16 -0.55 8.47 8.44 3gdjD1 GLN 131 HA 0.11 0.02 0.50 -0.75 4.36 4.24 3gdjD1 GLN 131 HB2 0.04 0.14 0.07 -0.04 2.15 2.36 3gdjD1 GLN 131 HB3 0.05 -0.04 -0.01 -0.04 2.02 1.98 3gdjD1 GLN 131 HG2 0.08 0.25 -0.09 -0.04 2.40 2.60 3gdjD1 GLN 131 HG3 0.05 -0.04 -0.06 -0.04 2.39 2.31 3gdjD1 GLN 131 HE21 0.09 -0.01 -0.04 -0.04 6.97 6.98 3gdjD1 GLN 131 HE22 0.08 -0.03 0.05 -0.04 7.69 7.75 3gdjD1 LYS 132 H 0.01 0.31 -0.36 -0.55 8.42 7.84 3gdjD1 LYS 132 HA 0.02 0.05 0.56 -0.75 4.32 4.19 3gdjD1 LYS 132 HB2 -0.05 0.18 0.18 -0.04 1.87 2.14 3gdjD1 LYS 132 HB3 -0.02 -0.06 -0.05 -0.04 1.79 1.61 3gdjD1 LYS 132 HG2 0.00 -0.06 0.06 -0.04 1.46 1.43 3gdjD1 LYS 132 HG3 -0.00 0.08 0.09 -0.04 1.46 1.58 3gdjD1 LYS 132 HD2 -0.06 -0.05 0.11 -0.04 1.69 1.66 3gdjD1 LYS 132 HD3 -0.05 0.12 0.03 -0.04 1.68 1.74 3gdjD1 LYS 132 HE2 -0.00 -0.01 0.07 -0.04 2.99 3.01 3gdjD1 LYS 132 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 3gdjD1 VAL 133 H -0.04 0.45 -0.07 -0.55 8.24 8.02 3gdjD1 VAL 133 HA -0.03 0.06 0.41 -0.75 4.13 3.81 3gdjD1 VAL 133 HB -0.06 0.06 0.18 -0.04 2.12 2.26 3gdjD1 VAL 133 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.75 3gdjD1 VAL 133 HG23 -0.27 0.06 0.01 -0.04 0.95 0.71 3gdjD1 VAL 134 H 0.10 0.78 -0.06 -0.55 8.24 8.51 3gdjD1 VAL 134 HA 0.20 -0.02 0.36 -0.75 4.13 3.92 3gdjD1 VAL 134 HB 0.14 0.25 0.16 -0.04 2.12 2.63 3gdjD1 VAL 134 HG13 0.12 -0.01 -0.22 -0.04 0.97 0.82 3gdjD1 VAL 134 HG23 0.17 0.02 0.07 -0.04 0.95 1.17 3gdjD1 ALA 135 H 0.06 0.51 -0.29 -0.55 8.40 8.13 3gdjD1 ALA 135 HA 0.06 -0.01 0.51 -0.75 4.34 4.14 3gdjD1 ALA 135 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 3gdjD1 GLY 136 H 0.03 0.48 -0.28 -0.55 8.43 8.11 3gdjD1 GLY 136 HA2 0.01 0.00 0.39 -0.51 4.01 3.90 3gdjD1 GLY 136 HA3 0.01 0.13 0.32 -0.51 4.01 3.96 3gdjD1 VAL 137 H -0.01 0.57 -0.05 -0.55 8.24 8.20 3gdjD1 VAL 137 HA -0.30 0.02 0.45 -0.75 4.13 3.54 3gdjD1 VAL 137 HB -0.05 0.07 0.10 -0.04 2.12 2.21 3gdjD1 VAL 137 HG13 -1.00 -0.01 -0.11 -0.04 0.97 -0.19 3gdjD1 VAL 137 HG23 0.05 0.06 -0.01 -0.04 0.95 1.02 3gdjD1 ALA 138 H -0.03 0.52 -0.19 -0.55 8.40 8.15 3gdjD1 ALA 138 HA -0.10 -0.01 0.33 -0.75 4.34 3.81 3gdjD1 ALA 138 HB3 0.10 0.04 -0.04 -0.04 1.41 1.46 3gdjD1 ASN 139 H 0.01 0.62 -0.10 -0.55 8.53 8.51 3gdjD1 ASN 139 HA 0.08 0.03 0.41 -0.75 4.76 4.52 3gdjD1 ASN 139 HB2 0.04 0.02 0.10 -0.04 2.88 3.00 3gdjD1 ASN 139 HB3 0.02 0.06 0.08 -0.04 2.79 2.91 3gdjD1 ASN 139 HD21 0.07 0.02 -0.03 -0.04 7.03 7.05 3gdjD1 ASN 139 HD22 0.07 -0.04 0.01 -0.04 7.74 7.74 3gdjD1 ALA 140 H -0.06 0.52 -0.29 -0.55 8.40 8.02 3gdjD1 ALA 140 HA -0.01 0.02 0.48 -0.75 4.34 4.08 3gdjD1 ALA 140 HB3 0.02 0.02 -0.08 -0.04 1.41 1.32 3gdjD1 LEU 141 H -0.29 0.53 -0.15 -0.55 8.37 7.92 3gdjD1 LEU 141 HA -0.24 0.06 0.55 -0.75 4.35 3.97 3gdjD1 LEU 141 HB2 -0.76 0.14 0.12 -0.04 1.64 1.11 3gdjD1 LEU 141 HB3 -1.32 -0.04 -0.03 -0.04 1.64 0.21 3gdjD1 LEU 141 HG -0.68 -0.02 -0.02 -0.04 1.64 0.88 3gdjD1 LEU 141 HD13 -0.90 -0.00 -0.08 -0.04 0.93 -0.10 3gdjD1 LEU 141 HD23 -0.57 -0.02 -0.15 -0.04 0.89 0.11 3gdjD1 ALA 142 H 0.01 0.31 -0.46 -0.55 8.40 7.72 3gdjD1 ALA 142 HA 0.34 0.08 0.66 -0.75 4.34 4.67 3gdjD1 ALA 142 HB3 0.31 0.01 0.09 -0.04 1.41 1.77 3gdjD1 HIS 143 H 0.09 0.30 -0.51 -0.55 8.41 7.75 3gdjD1 HIS 143 HA -0.02 0.20 0.23 -0.75 4.63 4.28 3gdjD1 HIS 143 HB2 -0.04 0.11 0.17 -0.04 3.26 3.47 3gdjD1 HIS 143 HB3 -0.05 -0.02 0.05 -0.04 3.20 3.14 3gdjD1 HIS 143 HD2 -0.05 -0.01 -0.08 -0.04 6.97 6.79 3gdjD1 HIS 143 HE1 -0.15 -0.03 0.01 -0.04 7.75 7.55 3gdjD1 ARG 144 H -0.05 0.16 -0.37 -0.55 8.46 7.65 3gdjD1 ARG 144 HA -0.09 0.06 0.40 -0.75 4.34 3.95 3gdjD1 ARG 144 HB2 -0.24 0.09 -0.07 -0.04 1.90 1.64 3gdjD1 ARG 144 HB3 -0.22 0.01 -0.02 -0.04 1.80 1.52 3gdjD1 ARG 144 HG2 -0.04 -0.01 -0.09 -0.04 1.67 1.50 3gdjD1 ARG 144 HG3 -0.08 -0.05 -0.25 -0.04 1.67 1.24 3gdjD1 ARG 144 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.16 3gdjD1 ARG 144 HD3 -0.03 -0.02 0.00 -0.04 3.22 3.14 3gdjD1 TYR 145 H -0.01 0.62 -0.36 -0.55 8.29 7.99 3gdjD1 TYR 145 HA 0.04 0.13 0.79 -0.75 4.56 4.78 3gdjD1 TYR 145 HB2 0.06 0.16 0.05 -0.04 3.06 3.29 3gdjD1 TYR 145 HB3 0.05 -0.08 0.15 -0.04 2.98 3.05 3gdjD1 TYR 145 HD2 0.09 0.01 0.04 -0.04 7.15 7.26 3gdjD1 TYR 145 HE2 0.12 0.05 -0.01 -0.04 6.85 6.97 3gdjD1 HIS 146 H -0.05 0.51 -0.30 -0.55 8.41 8.03 3gdjD1 HIS 146 HA -0.20 0.09 0.20 -0.75 4.63 3.97 3gdjD1 HIS 146 HB2 -0.02 0.00 -0.06 -0.04 3.26 3.15 3gdjD1 HIS 146 HB3 0.01 0.06 0.28 -0.04 3.20 3.50 3gdjD1 HIS 146 HD2 0.00 -0.02 0.02 -0.04 6.97 6.93 3gdjD1 HIS 146 HE1 -0.01 -0.03 0.01 -0.04 7.75 7.67