============================================================================= 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. PHE 5 1.000 182.980 0.575 14.605 -99.200 -91.000 HIS 8 0.900 183.277 -7.803 22.143 -99.200 -91.000 TYR 33 0.840 184.236 -13.236 14.209 -99.200 -91.000 PHE 50 1.000 181.338 -13.027 20.891 -99.200 -91.000 HIS 62 0.900 189.154 3.170 -2.691 -99.200 -91.000 TYR 67 0.840 178.136 4.814 -4.801 -99.200 -91.000 HIS 79 0.900 176.609 1.394 -2.565 -99.200 -91.000 TYR 85 0.840 178.942 -8.428 -0.495 -99.200 -91.000 PHE 89 1.000 176.044 2.153 5.685 -99.200 -91.000 TYR 96 0.840 174.856 6.266 9.282 -99.200 -91.000 HIS 97 0.900 168.654 -2.199 8.429 -99.200 -91.000 HIS 99 0.900 168.456 -3.882 4.893 -99.200 -91.000 HIS 103 0.900 179.635 -17.007 1.852 -99.200 -91.000 TRP 112 1.040 174.590 -10.341 9.297 -99.200 -91.000 TRP6 112 1.020 175.725 -8.589 8.199 -99.200 -91.000 PHE 116 1.000 177.310 -0.871 12.293 -99.200 -91.000 HIS 119 0.900 179.436 4.191 21.737 -99.200 -91.000 PHE 120 1.000 178.436 0.477 19.560 -99.200 -91.000 HIS 126 0.900 183.704 11.148 14.249 -99.200 -91.000 PHE 127 1.000 186.899 1.820 11.210 -99.200 -91.000 PHE 136 1.000 192.015 8.686 -1.426 -99.200 -91.000 PHE 138 1.000 197.748 11.532 -1.238 -99.200 -91.000 HIS 141 0.900 204.619 8.344 -1.666 -99.200 -91.000 TYR 142 0.840 204.337 13.854 0.525 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gidJ1 SER 28 HA 0.03 -0.13 0.19 -0.75 4.49 3.82 2gidJ1 SER 28 HB2 0.04 0.07 -0.06 -0.04 3.95 3.96 2gidJ1 SER 28 HB3 0.03 -0.06 0.02 -0.04 3.93 3.88 2gidJ1 LEU 29 H 0.04 0.01 0.05 -0.55 8.37 7.92 2gidJ1 LEU 29 HA 0.04 0.08 0.47 -0.75 4.35 4.18 2gidJ1 LEU 29 HB2 0.06 -0.04 -0.01 -0.04 1.64 1.61 2gidJ1 LEU 29 HB3 0.05 0.20 0.00 -0.04 1.64 1.86 2gidJ1 LEU 29 HG 0.03 -0.05 0.08 -0.04 1.64 1.65 2gidJ1 LEU 29 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.83 2gidJ1 LEU 29 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 2gidJ1 PRO 30 HA 0.15 0.05 0.58 -0.51 4.44 4.70 2gidJ1 PRO 30 HB2 0.03 -0.02 0.07 -0.04 2.28 2.31 2gidJ1 PRO 30 HB3 0.09 -0.00 0.09 -0.04 2.02 2.16 2gidJ1 PRO 30 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.06 2gidJ1 PRO 30 HG3 0.04 0.08 0.09 -0.04 2.03 2.21 2gidJ1 PRO 30 HD2 0.03 0.25 0.35 -0.04 3.68 4.26 2gidJ1 PRO 30 HD3 0.04 0.15 0.29 -0.04 3.65 4.08 2gidJ1 LYS 31 H 0.27 0.23 0.22 -0.55 8.42 8.59 2gidJ1 LYS 31 HA 0.18 0.15 0.70 -0.75 4.32 4.59 2gidJ1 LYS 31 HB2 -0.02 0.03 0.09 -0.04 1.87 1.94 2gidJ1 LYS 31 HB3 0.09 0.03 -0.34 -0.04 1.79 1.53 2gidJ1 LYS 31 HG2 0.10 0.10 -0.12 -0.04 1.46 1.50 2gidJ1 LYS 31 HG3 0.10 -0.06 -0.35 -0.04 1.46 1.12 2gidJ1 LYS 31 HD2 0.02 -0.02 -0.16 -0.04 1.69 1.50 2gidJ1 LYS 31 HD3 0.04 0.02 -0.13 -0.04 1.68 1.56 2gidJ1 LYS 31 HE2 0.05 0.03 -0.08 -0.04 2.99 2.95 2gidJ1 LYS 31 HE3 0.07 -0.06 -0.11 -0.04 2.99 2.85 2gidJ1 PHE 32 H -0.22 0.55 0.22 -0.55 8.34 8.34 2gidJ1 PHE 32 HA 0.02 0.01 0.48 -0.75 4.62 4.37 2gidJ1 PHE 32 HB2 0.06 -0.01 0.11 -0.04 3.15 3.27 2gidJ1 PHE 32 HB3 -0.07 0.10 -0.12 -0.04 3.06 2.93 2gidJ1 PHE 32 HD2 -0.52 0.09 -0.28 -0.04 7.28 6.53 2gidJ1 PHE 32 HE2 -0.08 0.01 -0.15 -0.04 7.38 7.12 2gidJ1 PHE 32 HZ -0.14 -0.02 -0.10 -0.04 7.32 7.03 2gidJ1 GLU 33 H 0.18 0.12 0.16 -0.55 8.60 8.51 2gidJ1 GLU 33 HA -0.12 0.24 0.91 -0.75 4.29 4.57 2gidJ1 GLU 33 HB2 0.16 -0.12 0.04 -0.04 2.09 2.13 2gidJ1 GLU 33 HB3 0.12 0.16 0.12 -0.04 1.99 2.36 2gidJ1 GLU 33 HG2 -0.03 0.16 0.03 -0.04 2.34 2.46 2gidJ1 GLU 33 HG3 0.04 -0.15 -0.12 -0.04 2.34 2.08 2gidJ1 ILE 34 H -0.05 0.50 0.03 -0.55 8.25 8.18 2gidJ1 ILE 34 HA -0.12 0.09 0.89 -0.75 4.18 4.30 2gidJ1 ILE 34 HB -0.28 0.06 0.27 -0.04 1.89 1.90 2gidJ1 ILE 34 HG12 -0.99 0.05 -0.15 -0.04 1.49 0.36 2gidJ1 ILE 34 HG13 -0.17 -0.06 -0.37 -0.04 1.21 0.58 2gidJ1 ILE 34 HG23 -0.61 0.01 0.02 -0.04 0.93 0.30 2gidJ1 ILE 34 HD13 -0.45 -0.02 -0.01 -0.04 0.88 0.36 2gidJ1 HIS 35 H 0.18 0.05 -0.03 -0.55 8.41 8.06 2gidJ1 HIS 35 HA -0.13 0.15 0.30 -0.75 4.63 4.20 2gidJ1 HIS 35 HB2 0.06 -0.02 0.01 -0.04 3.26 3.28 2gidJ1 HIS 35 HB3 0.14 -0.09 0.02 -0.04 3.20 3.22 2gidJ1 HIS 35 HD2 -0.07 -0.06 -0.18 -0.04 6.97 6.61 2gidJ1 HIS 35 HE1 0.07 0.01 -0.03 -0.04 7.75 7.75 2gidJ1 ASP 36 H 0.17 0.03 -0.03 -0.55 8.40 8.03 2gidJ1 ASP 36 HA 0.09 0.08 0.57 -0.75 4.63 4.61 2gidJ1 ASP 36 HB2 0.01 0.20 -0.26 -0.04 2.71 2.62 2gidJ1 ASP 36 HB3 0.02 0.05 0.16 -0.04 2.70 2.88 2gidJ1 VAL 37 H 0.15 0.17 0.13 -0.55 8.24 8.14 2gidJ1 VAL 37 HA 0.14 0.06 0.82 -0.75 4.13 4.40 2gidJ1 VAL 37 HB -0.02 0.08 0.08 -0.04 2.12 2.22 2gidJ1 VAL 37 HG13 0.13 -0.00 0.02 -0.04 0.97 1.08 2gidJ1 VAL 37 HG23 0.05 0.00 -0.08 -0.04 0.95 0.88 2gidJ1 ARG 38 H 0.03 0.16 0.10 -0.55 8.46 8.20 2gidJ1 ARG 38 HA 0.02 0.27 0.89 -0.75 4.34 4.76 2gidJ1 ARG 38 HB2 0.03 -0.00 -0.24 -0.04 1.90 1.64 2gidJ1 ARG 38 HB3 0.02 -0.18 0.08 -0.04 1.80 1.67 2gidJ1 ARG 38 HG2 0.03 0.12 -0.29 -0.04 1.67 1.49 2gidJ1 ARG 38 HG3 0.04 0.05 -0.73 -0.04 1.67 0.99 2gidJ1 ARG 38 HD2 0.02 0.02 -0.20 -0.04 3.22 3.02 2gidJ1 ARG 38 HD3 0.01 -0.07 -0.08 -0.04 3.22 3.04 2gidJ1 ASP 39 H 0.01 0.18 0.12 -0.55 8.40 8.16 2gidJ1 ASP 39 HA 0.00 0.11 0.48 -0.75 4.63 4.47 2gidJ1 ASP 39 HB2 0.00 -0.02 0.10 -0.04 2.71 2.75 2gidJ1 ASP 39 HB3 0.00 0.03 0.06 -0.04 2.70 2.75 2gidJ1 ASP 40 H 0.01 0.03 -0.26 -0.55 8.40 7.63 2gidJ1 ASP 40 HA 0.00 0.24 0.77 -0.75 4.63 4.90 2gidJ1 ASP 40 HB2 0.01 0.01 -0.00 -0.04 2.71 2.68 2gidJ1 ASP 40 HB3 0.01 -0.00 0.12 -0.04 2.70 2.79 2gidJ1 PRO 41 HA 0.01 -0.03 0.31 -0.51 4.44 4.21 2gidJ1 PRO 41 HB2 -0.00 -0.02 -0.14 -0.04 2.28 2.08 2gidJ1 PRO 41 HB3 -0.02 0.30 -0.18 -0.04 2.02 2.08 2gidJ1 PRO 41 HG2 -0.01 -0.01 -0.11 -0.04 2.03 1.86 2gidJ1 PRO 41 HG3 -0.02 0.06 -0.04 -0.04 2.03 2.00 2gidJ1 PRO 41 HD2 0.00 0.06 0.09 -0.04 3.68 3.79 2gidJ1 PRO 41 HD3 -0.00 0.62 -0.37 -0.04 3.65 3.85 2gidJ1 ALA 42 H 0.02 0.06 -0.99 -0.55 8.40 6.94 2gidJ1 ALA 42 HA 0.03 0.17 0.70 -0.75 4.34 4.49 2gidJ1 ALA 42 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 2gidJ1 GLU 43 H 0.04 -0.20 -0.37 -0.55 8.60 7.52 2gidJ1 GLU 43 HA 0.04 0.17 0.74 -0.75 4.29 4.48 2gidJ1 GLU 43 HB2 0.02 -0.10 -0.07 -0.04 2.09 1.90 2gidJ1 GLU 43 HB3 0.02 -0.02 0.10 -0.04 1.99 2.05 2gidJ1 GLU 43 HG2 0.02 0.11 -0.07 -0.04 2.34 2.36 2gidJ1 GLU 43 HG3 0.02 -0.11 -0.75 -0.04 2.34 1.46 2gidJ1 GLY 44 H 0.07 -0.09 0.03 -0.55 8.43 7.89 2gidJ1 GLY 44 HA2 0.11 0.46 0.74 -0.51 4.01 4.82 2gidJ1 GLY 44 HA3 0.15 -0.10 0.49 -0.51 4.01 4.03 2gidJ1 THR 45 H 0.16 0.22 0.17 -0.55 8.28 8.28 2gidJ1 THR 45 HA 0.07 0.40 0.44 -0.75 4.39 4.54 2gidJ1 THR 45 HB 0.00 -0.02 0.06 -0.04 4.32 4.32 2gidJ1 THR 45 HG23 0.10 0.01 -0.01 -0.04 1.22 1.28 2gidJ1 THR 47 HA -0.00 -0.06 0.21 -0.75 4.39 3.79 2gidJ1 THR 47 HB -0.12 -0.10 0.11 -0.04 4.32 4.16 2gidJ1 THR 47 HG23 0.04 -0.05 -0.05 -0.04 1.22 1.13 2gidJ1 ARG 48 H -0.02 0.05 0.04 -0.55 8.46 7.98 2gidJ1 ARG 48 HA -0.24 0.12 0.60 -0.75 4.34 4.07 2gidJ1 ARG 48 HB2 -0.06 0.07 0.09 -0.04 1.90 1.96 2gidJ1 ARG 48 HB3 0.02 0.06 -0.16 -0.04 1.80 1.69 2gidJ1 ARG 48 HG2 -0.02 0.01 -0.20 -0.04 1.67 1.42 2gidJ1 ARG 48 HG3 -0.10 0.11 -0.37 -0.04 1.67 1.27 2gidJ1 ARG 48 HD2 0.01 -0.03 -0.15 -0.04 3.22 3.01 2gidJ1 ARG 48 HD3 -0.02 -0.05 -0.13 -0.04 3.22 2.98 2gidJ1 VAL 49 H -0.70 0.48 0.29 -0.55 8.24 7.76 2gidJ1 VAL 49 HA -0.18 0.06 0.63 -0.75 4.13 3.89 2gidJ1 VAL 49 HB -1.34 0.02 0.08 -0.04 2.12 0.84 2gidJ1 VAL 49 HG13 -0.15 -0.00 -0.15 -0.04 0.97 0.63 2gidJ1 VAL 49 HG23 -0.34 -0.02 -0.07 -0.04 0.95 0.48 2gidJ1 ALA 50 H 0.00 0.17 0.13 -0.55 8.40 8.15 2gidJ1 ALA 50 HA 0.32 0.24 0.58 -0.75 4.34 4.73 2gidJ1 ALA 50 HB3 0.06 0.01 -0.09 -0.04 1.41 1.35 2gidJ1 VAL 51 H 0.16 0.43 0.14 -0.55 8.24 8.41 2gidJ1 VAL 51 HA 0.05 0.47 0.77 -0.75 4.13 4.67 2gidJ1 VAL 51 HB 0.08 0.03 -0.32 -0.04 2.12 1.87 2gidJ1 VAL 51 HG13 -0.07 0.00 -0.13 -0.04 0.97 0.74 2gidJ1 VAL 51 HG23 -0.03 -0.05 -0.55 -0.04 0.95 0.27 2gidJ1 ASP 52 H 0.02 0.47 0.17 -0.55 8.40 8.51 2gidJ1 ASP 52 HA 0.01 0.18 0.85 -0.75 4.63 4.91 2gidJ1 ASP 52 HB2 0.01 0.04 0.03 -0.04 2.71 2.76 2gidJ1 ASP 52 HB3 0.01 -0.03 0.19 -0.04 2.70 2.83 2gidJ1 GLY 53 H -0.02 0.23 0.01 -0.55 8.43 8.10 2gidJ1 GLY 53 HA2 -0.05 0.08 0.33 -0.51 4.01 3.85 2gidJ1 GLY 53 HA3 -0.04 0.03 0.37 -0.51 4.01 3.86 2gidJ1 LYS 54 H -0.02 0.28 0.40 -0.55 8.42 8.52 2gidJ1 LYS 54 HA 0.04 0.20 0.79 -0.75 4.32 4.59 2gidJ1 LYS 54 HB2 -0.01 -0.06 0.12 -0.04 1.87 1.88 2gidJ1 LYS 54 HB3 0.37 -0.07 0.20 -0.04 1.79 2.25 2gidJ1 LYS 54 HG2 -0.20 0.35 -0.19 -0.04 1.46 1.38 2gidJ1 LYS 54 HG3 -0.12 -0.12 -0.16 -0.04 1.46 1.02 2gidJ1 LYS 54 HD2 -0.30 -0.11 0.04 -0.04 1.69 1.28 2gidJ1 LYS 54 HD3 -0.93 -0.05 0.03 -0.04 1.68 0.69 2gidJ1 LYS 54 HE2 -0.23 0.34 0.11 -0.04 2.99 3.17 2gidJ1 LYS 54 HE3 -0.16 -0.07 0.02 -0.04 2.99 2.74 2gidJ1 LEU 55 H 0.00 0.49 -0.03 -0.55 8.37 8.29 2gidJ1 LEU 55 HA 0.02 0.27 1.15 -0.75 4.35 5.04 2gidJ1 LEU 55 HB2 0.01 -0.02 0.22 -0.04 1.64 1.81 2gidJ1 LEU 55 HB3 0.01 0.04 -0.00 -0.04 1.64 1.65 2gidJ1 LEU 55 HG 0.01 -0.18 -0.33 -0.04 1.64 1.10 2gidJ1 LEU 55 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 2gidJ1 LEU 55 HD23 0.03 0.04 0.04 -0.04 0.89 0.96 2gidJ1 LEU 56 H 0.00 0.17 0.07 -0.55 8.37 8.07 2gidJ1 LEU 56 HA 0.04 0.37 0.75 -0.75 4.35 4.77 2gidJ1 LEU 56 HB2 -0.02 -0.09 0.13 -0.04 1.64 1.61 2gidJ1 LEU 56 HB3 -0.02 -0.02 -0.05 -0.04 1.64 1.50 2gidJ1 LEU 56 HG -0.03 -0.02 -0.06 -0.04 1.64 1.49 2gidJ1 LEU 56 HD13 -0.08 -0.01 -0.07 -0.04 0.93 0.72 2gidJ1 LEU 56 HD23 0.12 0.02 -0.06 -0.04 0.89 0.92 2gidJ1 LEU 57 H 0.03 0.56 0.06 -0.55 8.37 8.48 2gidJ1 LEU 57 HA -0.03 0.28 0.98 -0.75 4.35 4.83 2gidJ1 LEU 57 HB2 0.01 -0.05 0.04 -0.04 1.64 1.59 2gidJ1 LEU 57 HB3 -0.02 0.06 -0.04 -0.04 1.64 1.60 2gidJ1 LEU 57 HG 0.02 0.05 -0.22 -0.04 1.64 1.45 2gidJ1 LEU 57 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 2gidJ1 LEU 57 HD23 -0.00 0.00 -0.25 -0.04 0.89 0.60 2gidJ1 ILE 58 H -0.06 0.17 -0.09 -0.55 8.25 7.73 2gidJ1 ILE 58 HA -0.02 0.06 0.51 -0.75 4.18 3.99 2gidJ1 ILE 58 HB -0.05 -0.03 0.01 -0.04 1.89 1.78 2gidJ1 ILE 58 HG12 -0.03 -0.02 -0.11 -0.04 1.49 1.28 2gidJ1 ILE 58 HG13 0.03 -0.02 -0.11 -0.04 1.21 1.07 2gidJ1 ILE 58 HG23 0.25 -0.01 -0.16 -0.04 0.93 0.97 2gidJ1 ILE 58 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.76 2gidJ1 SER 59 H -0.01 0.24 0.15 -0.55 8.46 8.28 2gidJ1 SER 59 HA -0.22 0.06 0.67 -0.75 4.49 4.25 2gidJ1 SER 59 HB2 -0.20 0.03 -0.04 -0.04 3.95 3.70 2gidJ1 SER 59 HB3 -0.12 0.01 -0.11 -0.04 3.93 3.66 2gidJ1 GLN 60 H -0.30 0.32 0.21 -0.55 8.47 8.15 2gidJ1 GLN 60 HA 0.04 0.16 0.82 -0.75 4.36 4.63 2gidJ1 GLN 60 HB2 0.33 -0.04 -0.06 -0.04 2.15 2.33 2gidJ1 GLN 60 HB3 -0.08 -0.03 -0.00 -0.04 2.02 1.87 2gidJ1 GLN 60 HG2 0.14 0.02 -0.14 -0.04 2.40 2.38 2gidJ1 GLN 60 HG3 0.09 -0.04 0.05 -0.04 2.39 2.46 2gidJ1 GLN 60 HE21 0.04 -0.01 -0.07 -0.04 6.97 6.88 2gidJ1 GLN 60 HE22 0.12 0.00 -0.12 -0.04 7.69 7.65 2gidJ1 TYR 61 H 0.06 0.23 0.11 -0.55 8.29 8.14 2gidJ1 TYR 61 HA -0.04 0.16 0.71 -0.75 4.56 4.64 2gidJ1 TYR 61 HB2 -0.30 -0.02 -0.01 -0.04 3.06 2.69 2gidJ1 TYR 61 HB3 -0.00 -0.02 -0.22 -0.04 2.98 2.69 2gidJ1 TYR 61 HD2 -0.08 -0.04 -0.40 -0.04 7.15 6.59 2gidJ1 TYR 61 HE2 -0.05 0.01 -0.14 -0.04 6.85 6.63 2gidJ1 PRO 62 HA 0.14 0.25 0.59 -0.51 4.44 4.91 2gidJ1 PRO 62 HB2 0.08 -0.03 -0.00 -0.04 2.28 2.29 2gidJ1 PRO 62 HB3 0.08 0.07 0.09 -0.04 2.02 2.22 2gidJ1 PRO 62 HG2 0.02 0.16 0.08 -0.04 2.03 2.25 2gidJ1 PRO 62 HG3 0.04 0.01 -0.03 -0.04 2.03 2.01 2gidJ1 PRO 62 HD2 0.07 0.05 -0.03 -0.04 3.68 3.73 2gidJ1 PRO 62 HD3 -0.04 0.08 0.01 -0.04 3.65 3.65 2gidJ1 GLN 63 H 0.17 0.33 0.13 -0.55 8.47 8.56 2gidJ1 GLN 63 HA 0.21 -0.00 0.45 -0.75 4.36 4.26 2gidJ1 GLN 63 HB2 0.15 -0.21 0.24 -0.04 2.15 2.29 2gidJ1 GLN 63 HB3 0.04 0.38 0.29 -0.04 2.02 2.69 2gidJ1 GLN 63 HG2 -0.20 0.32 0.01 -0.04 2.40 2.48 2gidJ1 GLN 63 HG3 -0.19 -0.10 0.08 -0.04 2.39 2.14 2gidJ1 GLN 63 HE21 -0.04 0.02 0.07 -0.04 6.97 6.98 2gidJ1 GLN 63 HE22 -0.11 0.37 -0.09 -0.04 7.69 7.83 2gidJ1 LEU 64 H -0.16 0.45 0.36 -0.55 8.37 8.48 2gidJ1 LEU 64 HA 0.00 0.06 0.81 -0.75 4.35 4.47 2gidJ1 LEU 64 HB2 0.02 -0.14 -0.27 -0.04 1.64 1.21 2gidJ1 LEU 64 HB3 -0.07 0.11 -0.32 -0.04 1.64 1.32 2gidJ1 LEU 64 HG -0.03 0.05 -0.30 -0.04 1.64 1.32 2gidJ1 LEU 64 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.83 2gidJ1 LEU 64 HD23 0.00 -0.02 -0.16 -0.04 0.89 0.68 2gidJ1 GLY 65 H -0.02 0.08 0.07 -0.55 8.43 8.02 2gidJ1 GLY 65 HA2 -0.02 -0.05 0.31 -0.51 4.01 3.74 2gidJ1 GLY 65 HA3 -0.04 0.07 0.37 -0.51 4.01 3.91 2gidJ1 PRO 66 HA -0.04 0.08 0.51 -0.51 4.44 4.48 2gidJ1 PRO 66 HB2 -0.03 0.06 -0.02 -0.04 2.28 2.25 2gidJ1 PRO 66 HB3 -0.02 0.01 0.14 -0.04 2.02 2.11 2gidJ1 PRO 66 HG2 -0.02 0.02 0.07 -0.04 2.03 2.06 2gidJ1 PRO 66 HG3 -0.02 0.03 0.05 -0.04 2.03 2.05 2gidJ1 PRO 66 HD2 -0.03 0.11 0.17 -0.04 3.68 3.89 2gidJ1 PRO 66 HD3 -0.02 0.03 0.20 -0.04 3.65 3.82 2gidJ1 ARG 67 H -0.04 0.08 0.12 -0.55 8.46 8.08 2gidJ1 ARG 67 HA -0.09 0.05 0.41 -0.75 4.34 3.96 2gidJ1 ARG 67 HB2 -0.02 -0.02 -0.01 -0.04 1.90 1.80 2gidJ1 ARG 67 HB3 -0.03 0.05 -0.00 -0.04 1.80 1.78 2gidJ1 ARG 67 HG2 -0.03 -0.02 -0.03 -0.04 1.67 1.56 2gidJ1 ARG 67 HG3 -0.02 -0.00 0.01 -0.04 1.67 1.62 2gidJ1 ARG 67 HD2 -0.00 0.01 -0.07 -0.04 3.22 3.12 2gidJ1 ARG 67 HD3 0.01 -0.00 -0.10 -0.04 3.22 3.09 2gidJ1 LYS 68 H -0.08 0.11 0.18 -0.55 8.42 8.08 2gidJ1 LYS 68 HA -0.04 -0.01 0.41 -0.75 4.32 3.92 2gidJ1 LYS 68 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.86 2gidJ1 LYS 68 HB3 -0.03 -0.01 0.02 -0.04 1.79 1.73 2gidJ1 LYS 68 HG2 -0.05 -0.01 0.01 -0.04 1.46 1.37 2gidJ1 LYS 68 HG3 -0.09 0.04 0.11 -0.04 1.46 1.47 2gidJ1 LYS 68 HD2 -0.03 0.10 0.02 -0.04 1.69 1.73 2gidJ1 LYS 68 HD3 -0.06 0.07 -0.25 -0.04 1.68 1.39 2gidJ1 LYS 68 HE2 -0.08 -0.09 0.05 -0.04 2.99 2.82 2gidJ1 LYS 68 HE3 -0.03 -0.03 0.01 -0.04 2.99 2.90 2gidJ1 VAL 69 H -0.02 0.01 0.21 -0.55 8.24 7.89 2gidJ1 VAL 69 HA -0.01 0.22 0.81 -0.75 4.13 4.39 2gidJ1 VAL 69 HB -0.01 -0.08 0.14 -0.04 2.12 2.13 2gidJ1 VAL 69 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.84 2gidJ1 VAL 69 HG23 -0.01 0.05 -0.01 -0.04 0.95 0.93 2gidJ1 ASP 70 H -0.01 0.01 0.12 -0.55 8.40 7.98 2gidJ1 ASP 70 HA -0.00 0.19 0.55 -0.75 4.63 4.60 2gidJ1 ASP 70 HB2 -0.01 0.03 0.15 -0.04 2.71 2.85 2gidJ1 ASP 70 HB3 -0.01 -0.05 0.22 -0.04 2.70 2.82 2gidJ1 PRO 71 HA 0.00 0.12 0.26 -0.51 4.44 4.32 2gidJ1 PRO 71 HB2 0.00 -0.02 0.01 -0.04 2.28 2.23 2gidJ1 PRO 71 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 2gidJ1 PRO 71 HG2 0.00 -0.01 0.10 -0.04 2.03 2.08 2gidJ1 PRO 71 HG3 0.00 0.11 0.11 -0.04 2.03 2.21 2gidJ1 PRO 71 HD2 -0.00 0.02 0.21 -0.04 3.68 3.86 2gidJ1 PRO 71 HD3 -0.00 0.47 0.51 -0.04 3.65 4.59 2gidJ1 ASN 72 H -0.00 -0.03 -0.76 -0.55 8.53 7.19 2gidJ1 ASN 72 HA 0.00 0.23 0.83 -0.75 4.76 5.07 2gidJ1 ASN 72 HB2 0.00 -0.05 -0.05 -0.04 2.88 2.73 2gidJ1 ASN 72 HB3 0.00 -0.01 0.03 -0.04 2.79 2.78 2gidJ1 ASN 72 HD21 0.00 -0.00 -0.03 -0.04 7.03 6.96 2gidJ1 ASN 72 HD22 0.00 -0.01 -0.00 -0.04 7.74 7.69 2gidJ1 ASP 73 H -0.00 0.55 0.05 -0.55 8.40 8.46 2gidJ1 ASP 73 HA -0.00 -0.00 0.38 -0.75 4.63 4.25 2gidJ1 ASP 73 HB2 -0.01 -0.10 0.22 -0.04 2.71 2.78 2gidJ1 ASP 73 HB3 -0.01 0.06 0.23 -0.04 2.70 2.94 2gidJ1 LEU 74 H -0.00 0.29 0.32 -0.55 8.37 8.44 2gidJ1 LEU 74 HA 0.00 0.15 0.66 -0.75 4.35 4.41 2gidJ1 LEU 74 HB2 0.00 -0.01 0.22 -0.04 1.64 1.82 2gidJ1 LEU 74 HB3 0.01 -0.04 0.20 -0.04 1.64 1.76 2gidJ1 LEU 74 HG 0.01 0.04 -0.20 -0.04 1.64 1.44 2gidJ1 LEU 74 HD13 0.01 -0.01 0.04 -0.04 0.93 0.92 2gidJ1 LEU 74 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 2gidJ1 SER 75 H -0.01 0.39 -0.42 -0.55 8.46 7.87 2gidJ1 SER 75 HA -0.00 0.17 0.77 -0.75 4.49 4.67 2gidJ1 SER 75 HB2 -0.01 0.01 0.08 -0.04 3.95 3.99 2gidJ1 SER 75 HB3 -0.01 -0.11 -0.13 -0.04 3.93 3.65 2gidJ1 PRO 76 HA -0.01 -0.02 0.57 -0.51 4.44 4.46 2gidJ1 PRO 76 HB2 0.00 0.13 0.04 -0.04 2.28 2.42 2gidJ1 PRO 76 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2gidJ1 PRO 76 HG2 -0.01 0.04 0.11 -0.04 2.03 2.13 2gidJ1 PRO 76 HG3 0.00 0.02 0.08 -0.04 2.03 2.09 2gidJ1 PRO 76 HD2 -0.01 0.07 0.20 -0.04 3.68 3.90 2gidJ1 PRO 76 HD3 -0.00 0.14 0.14 -0.04 3.65 3.89 2gidJ1 GLN 77 H -0.04 0.09 0.25 -0.55 8.47 8.22 2gidJ1 GLN 77 HA -0.23 0.20 0.66 -0.75 4.36 4.24 2gidJ1 GLN 77 HB2 -0.15 0.06 0.12 -0.04 2.15 2.14 2gidJ1 GLN 77 HB3 -0.13 -0.04 0.14 -0.04 2.02 1.95 2gidJ1 GLN 77 HG2 -0.36 -0.04 0.00 -0.04 2.40 1.97 2gidJ1 GLN 77 HG3 -1.90 -0.03 -0.20 -0.04 2.39 0.22 2gidJ1 GLN 77 HE21 -0.26 0.12 -0.06 -0.04 6.97 6.74 2gidJ1 GLN 77 HE22 -0.62 -0.06 0.20 -0.04 7.69 7.17 2gidJ1 PHE 78 H 0.04 0.07 0.07 -0.55 8.34 7.97 2gidJ1 PHE 78 HA -0.00 0.01 0.95 -0.75 4.62 4.83 2gidJ1 PHE 78 HB2 -0.16 -0.05 -0.07 -0.04 3.15 2.84 2gidJ1 PHE 78 HB3 0.03 0.14 -0.20 -0.04 3.06 3.00 2gidJ1 PHE 78 HD2 -0.10 0.04 -0.29 -0.04 7.28 6.88 2gidJ1 PHE 78 HE2 -0.15 -0.05 -0.09 -0.04 7.38 7.05 2gidJ1 PHE 78 HZ -0.08 -0.12 -0.07 -0.04 7.32 7.01 2gidJ1 ASP 79 H 0.20 0.71 0.05 -0.55 8.40 8.81 2gidJ1 ASP 79 HA 0.10 0.16 0.78 -0.75 4.63 4.91 2gidJ1 ASP 79 HB2 0.06 0.05 -0.01 -0.04 2.71 2.77 2gidJ1 ASP 79 HB3 0.09 0.10 0.15 -0.04 2.70 3.00 2gidJ1 ALA 80 H 0.15 0.33 0.09 -0.55 8.40 8.42 2gidJ1 ALA 80 HA 0.35 0.09 0.25 -0.75 4.34 4.28 2gidJ1 ALA 80 HB3 0.20 0.02 0.08 -0.04 1.41 1.67 2gidJ1 ASP 81 H 0.07 0.03 -0.97 -0.55 8.40 6.98 2gidJ1 ASP 81 HA 0.02 0.21 0.86 -0.75 4.63 4.96 2gidJ1 ASP 81 HB2 0.03 -0.03 -0.03 -0.04 2.71 2.64 2gidJ1 ASP 81 HB3 0.01 0.04 0.01 -0.04 2.70 2.73 2gidJ1 ARG 82 H 0.03 0.46 0.13 -0.55 8.46 8.53 2gidJ1 ARG 82 HA -0.02 0.27 0.87 -0.75 4.34 4.70 2gidJ1 ARG 82 HB2 0.02 -0.08 0.04 -0.04 1.90 1.84 2gidJ1 ARG 82 HB3 0.02 0.03 0.16 -0.04 1.80 1.97 2gidJ1 ARG 82 HG2 -0.01 0.01 0.15 -0.04 1.67 1.78 2gidJ1 ARG 82 HG3 0.00 0.00 0.05 -0.04 1.67 1.68 2gidJ1 ARG 82 HD2 0.02 0.00 0.06 -0.04 3.22 3.27 2gidJ1 ARG 82 HD3 0.02 -0.01 0.03 -0.04 3.22 3.21 2gidJ1 ARG 83 H -0.09 0.09 -0.47 -0.55 8.46 7.43 2gidJ1 ARG 83 HA -0.23 0.14 0.71 -0.75 4.34 4.21 2gidJ1 ARG 83 HB2 -0.85 0.26 0.05 -0.04 1.90 1.32 2gidJ1 ARG 83 HB3 -0.58 -0.09 0.01 -0.04 1.80 1.09 2gidJ1 ARG 83 HG2 -0.28 -0.01 -0.06 -0.04 1.67 1.28 2gidJ1 ARG 83 HG3 -0.13 0.01 -0.23 -0.04 1.67 1.28 2gidJ1 ARG 83 HD2 -0.19 -0.16 -0.19 -0.04 3.22 2.65 2gidJ1 ARG 83 HD3 -0.32 0.05 -0.42 -0.04 3.22 2.49 2gidJ1 ILE 84 H -0.39 0.43 0.17 -0.55 8.25 7.91 2gidJ1 ILE 84 HA -0.35 0.20 0.80 -0.75 4.18 4.08 2gidJ1 ILE 84 HB -0.59 -0.12 0.07 -0.04 1.89 1.21 2gidJ1 ILE 84 HG12 -0.37 0.02 -0.31 -0.04 1.49 0.80 2gidJ1 ILE 84 HG13 -0.29 0.03 -0.25 -0.04 1.21 0.66 2gidJ1 ILE 84 HG23 -0.90 -0.00 -0.31 -0.04 0.93 -0.32 2gidJ1 ILE 84 HD13 -0.60 -0.00 -0.15 -0.04 0.88 0.09 2gidJ1 SER 85 H -0.36 0.30 0.06 -0.55 8.46 7.91 2gidJ1 SER 85 HA -0.28 0.21 1.06 -0.75 4.49 4.72 2gidJ1 SER 85 HB2 -0.21 0.02 -0.24 -0.04 3.95 3.48 2gidJ1 SER 85 HB3 -0.18 -0.03 0.04 -0.04 3.93 3.71 2gidJ1 VAL 86 H -0.29 0.32 0.10 -0.55 8.24 7.83 2gidJ1 VAL 86 HA -0.16 0.14 0.82 -0.75 4.13 4.17 2gidJ1 VAL 86 HB -0.77 0.01 -0.05 -0.04 2.12 1.27 2gidJ1 VAL 86 HG13 -0.48 0.00 -0.14 -0.04 0.97 0.31 2gidJ1 VAL 86 HG23 -0.27 -0.01 -0.14 -0.04 0.95 0.50 2gidJ1 ARG 87 H 0.04 0.18 0.18 -0.55 8.46 8.31 2gidJ1 ARG 87 HA -0.02 0.28 0.92 -0.75 4.34 4.77 2gidJ1 ARG 87 HB2 -0.00 0.04 -0.04 -0.04 1.90 1.85 2gidJ1 ARG 87 HB3 0.05 -0.06 0.09 -0.04 1.80 1.83 2gidJ1 ARG 87 HG2 0.03 0.13 -0.11 -0.04 1.67 1.68 2gidJ1 ARG 87 HG3 0.01 -0.01 -0.03 -0.04 1.67 1.61 2gidJ1 ARG 87 HD2 0.03 -0.05 -0.08 -0.04 3.22 3.09 2gidJ1 ARG 87 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 2gidJ1 LEU 88 H 0.01 0.47 0.24 -0.55 8.37 8.54 2gidJ1 LEU 88 HA 0.12 0.22 1.06 -0.75 4.35 5.00 2gidJ1 LEU 88 HB2 -0.00 -0.05 0.10 -0.04 1.64 1.64 2gidJ1 LEU 88 HB3 0.04 -0.07 0.10 -0.04 1.64 1.66 2gidJ1 LEU 88 HG -0.06 0.01 -0.38 -0.04 1.64 1.16 2gidJ1 LEU 88 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.70 2gidJ1 LEU 88 HD23 0.02 0.02 -0.13 -0.04 0.89 0.76 2gidJ1 ARG 89 H 0.10 0.11 0.18 -0.55 8.46 8.29 2gidJ1 ARG 89 HA 0.07 0.18 0.64 -0.75 4.34 4.47 2gidJ1 ARG 89 HB2 0.09 -0.06 0.11 -0.04 1.90 2.00 2gidJ1 ARG 89 HB3 0.08 -0.07 0.11 -0.04 1.80 1.88 2gidJ1 ARG 89 HG2 0.05 0.06 0.05 -0.04 1.67 1.79 2gidJ1 ARG 89 HG3 0.08 0.04 0.05 -0.04 1.67 1.80 2gidJ1 ARG 89 HD2 0.06 -0.02 0.04 -0.04 3.22 3.25 2gidJ1 ARG 89 HD3 0.03 0.07 0.03 -0.04 3.22 3.31 2gidJ1 HIS 90 H 0.13 0.18 0.23 -0.55 8.41 8.41 2gidJ1 HIS 90 HA -0.04 0.35 0.53 -0.75 4.63 4.72 2gidJ1 HIS 90 HB2 -0.03 0.08 0.22 -0.04 3.26 3.49 2gidJ1 HIS 90 HB3 -0.00 -0.11 0.21 -0.04 3.20 3.26 2gidJ1 HIS 90 HD2 0.01 -0.05 -0.05 -0.04 6.97 6.84 2gidJ1 HIS 90 HE1 -0.39 0.09 -0.06 -0.04 7.75 7.35 2gidJ1 VAL 91 H 0.08 0.10 -0.10 -0.55 8.24 7.77 2gidJ1 VAL 91 HA -0.19 0.10 0.36 -0.75 4.13 3.65 2gidJ1 VAL 91 HB 0.07 0.04 0.11 -0.04 2.12 2.29 2gidJ1 VAL 91 HG13 0.11 0.00 -0.07 -0.04 0.97 0.98 2gidJ1 VAL 91 HG23 0.09 0.01 0.07 -0.04 0.95 1.08 2gidJ1 ASP 92 H 0.01 0.46 -0.58 -0.55 8.40 7.75 2gidJ1 ASP 92 HA 0.03 0.07 0.52 -0.75 4.63 4.50 2gidJ1 ASP 92 HB2 0.04 0.16 0.15 -0.04 2.71 3.02 2gidJ1 ASP 92 HB3 0.06 0.02 -0.01 -0.04 2.70 2.72 2gidJ1 LEU 93 H -0.11 0.51 -0.06 -0.55 8.37 8.17 2gidJ1 LEU 93 HA -0.15 -0.01 0.33 -0.75 4.35 3.78 2gidJ1 LEU 93 HB2 -0.11 -0.02 0.08 -0.04 1.64 1.55 2gidJ1 LEU 93 HB3 -0.26 0.25 0.13 -0.04 1.64 1.71 2gidJ1 LEU 93 HG -0.16 -0.03 -0.10 -0.04 1.64 1.31 2gidJ1 LEU 93 HD13 -0.09 -0.02 0.02 -0.04 0.93 0.80 2gidJ1 LEU 93 HD23 -0.14 -0.02 -0.29 -0.04 0.89 0.40 2gidJ1 ALA 94 H -0.21 0.15 -0.67 -0.55 8.40 7.12 2gidJ1 ALA 94 HA -0.18 0.08 0.50 -0.75 4.34 3.98 2gidJ1 ALA 94 HB3 -0.24 0.07 0.11 -0.04 1.41 1.30 2gidJ1 TYR 95 H -0.17 0.47 0.08 -0.55 8.29 8.12 2gidJ1 TYR 95 HA -0.17 -0.02 0.35 -0.75 4.56 3.97 2gidJ1 TYR 95 HB2 -0.75 0.08 0.22 -0.04 3.06 2.56 2gidJ1 TYR 95 HB3 -0.96 -0.02 0.01 -0.04 2.98 1.96 2gidJ1 TYR 95 HD2 -0.11 0.05 0.04 -0.04 7.15 7.09 2gidJ1 TYR 95 HE2 0.04 -0.02 0.01 -0.04 6.85 6.84 2gidJ1 LEU 96 H -0.18 0.48 -0.49 -0.55 8.37 7.63 2gidJ1 LEU 96 HA -0.17 0.06 0.51 -0.75 4.35 4.01 2gidJ1 LEU 96 HB2 -0.29 0.10 0.08 -0.04 1.64 1.49 2gidJ1 LEU 96 HB3 -0.65 -0.03 -0.05 -0.04 1.64 0.87 2gidJ1 LEU 96 HG -0.28 0.17 -0.10 -0.04 1.64 1.39 2gidJ1 LEU 96 HD13 -0.70 -0.01 -0.10 -0.04 0.93 0.08 2gidJ1 LEU 96 HD23 -0.47 -0.03 -0.11 -0.04 0.89 0.24 2gidJ1 VAL 97 H -0.15 0.45 -0.02 -0.55 8.24 7.97 2gidJ1 VAL 97 HA -0.08 -0.03 0.29 -0.75 4.13 3.55 2gidJ1 VAL 97 HB -0.10 0.13 0.19 -0.04 2.12 2.30 2gidJ1 VAL 97 HG13 -0.05 -0.03 -0.08 -0.04 0.97 0.77 2gidJ1 VAL 97 HG23 -0.09 -0.00 -0.07 -0.04 0.95 0.75 2gidJ1 GLY 98 H -0.09 0.51 -0.61 -0.55 8.43 7.70 2gidJ1 GLY 98 HA2 -0.03 -0.03 0.28 -0.51 4.01 3.72 2gidJ1 GLY 98 HA3 -0.04 -0.01 0.20 -0.51 4.01 3.65 2gidJ1 VAL 99 H 0.09 0.58 0.00 -0.55 8.24 8.36 2gidJ1 VAL 99 HA 0.15 0.29 0.32 -0.75 4.13 4.14 2gidJ1 VAL 99 HB 0.35 0.05 0.20 -0.04 2.12 2.67 2gidJ1 VAL 99 HG13 0.27 0.01 -0.12 -0.04 0.97 1.09 2gidJ1 VAL 99 HG23 0.28 0.08 0.02 -0.04 0.95 1.30 2gidJ1 CYS 100 H 0.08 0.50 -0.35 -0.55 8.50 8.18 2gidJ1 CYS 100 HA 0.29 -0.01 0.39 -0.75 4.58 4.50 2gidJ1 CYS 100 HB2 -0.00 0.25 0.22 -0.04 2.97 3.39 2gidJ1 CYS 100 HB3 0.05 -0.07 -0.01 -0.04 2.97 2.90 2gidJ1 LYS 101 H 0.04 0.61 0.03 -0.55 8.42 8.55 2gidJ1 LYS 101 HA 0.04 -0.02 0.34 -0.75 4.32 3.92 2gidJ1 LYS 101 HB2 0.01 0.06 0.12 -0.04 1.87 2.02 2gidJ1 LYS 101 HB3 0.01 -0.06 0.14 -0.04 1.79 1.84 2gidJ1 LYS 101 HG2 0.00 -0.04 0.04 -0.04 1.46 1.41 2gidJ1 LYS 101 HG3 -0.00 0.05 0.07 -0.04 1.46 1.54 2gidJ1 LYS 101 HD2 -0.02 -0.00 -0.06 -0.04 1.69 1.57 2gidJ1 LYS 101 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.59 2gidJ1 LYS 101 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 2gidJ1 LYS 101 HE3 -0.03 0.00 -0.01 -0.04 2.99 2.91 2gidJ1 GLU 102 H 0.10 0.25 -1.60 -0.55 8.60 6.80 2gidJ1 GLU 102 HA 0.09 0.18 0.27 -0.75 4.29 4.07 2gidJ1 GLU 102 HB2 0.04 0.05 -0.13 -0.04 2.09 2.01 2gidJ1 GLU 102 HB3 0.05 -0.09 0.25 -0.04 1.99 2.15 2gidJ1 GLU 102 HG2 0.07 -0.00 0.12 -0.04 2.34 2.48 2gidJ1 GLU 102 HG3 0.08 0.20 0.05 -0.04 2.34 2.62 2gidJ1 ARG 103 H 0.05 0.43 -0.42 -0.55 8.46 7.97 2gidJ1 ARG 103 HA 0.03 0.02 0.44 -0.75 4.34 4.09 2gidJ1 ARG 103 HB2 0.03 0.00 0.08 -0.04 1.90 1.97 2gidJ1 ARG 103 HB3 0.02 -0.11 0.11 -0.04 1.80 1.78 2gidJ1 ARG 103 HG2 0.01 0.14 -0.10 -0.04 1.67 1.68 2gidJ1 ARG 103 HG3 -0.01 -0.05 0.01 -0.04 1.67 1.59 2gidJ1 ARG 103 HD2 -0.01 -0.07 0.00 -0.04 3.22 3.10 2gidJ1 ARG 103 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 2gidJ1 VAL 104 H 0.07 -0.02 -0.05 -0.55 8.24 7.70 2gidJ1 VAL 104 HA 0.09 0.04 0.27 -0.75 4.13 3.78 2gidJ1 VAL 104 HB 0.18 -0.04 0.06 -0.04 2.12 2.27 2gidJ1 VAL 104 HG13 0.24 -0.02 -0.20 -0.04 0.97 0.94 2gidJ1 VAL 104 HG23 0.17 -0.03 -0.08 -0.04 0.95 0.97 2gidJ1 PRO 105 HA 0.08 0.16 0.51 -0.51 4.44 4.68 2gidJ1 PRO 105 HB2 0.06 -0.06 0.14 -0.04 2.28 2.38 2gidJ1 PRO 105 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 2gidJ1 PRO 105 HG2 0.05 -0.01 0.09 -0.04 2.03 2.12 2gidJ1 PRO 105 HG3 0.05 0.12 0.08 -0.04 2.03 2.24 2gidJ1 PRO 105 HD2 0.08 0.05 0.19 -0.04 3.68 3.96 2gidJ1 PRO 105 HD3 0.07 0.09 0.19 -0.04 3.65 3.97 2gidJ1 ARG 106 H 0.09 0.20 0.05 -0.55 8.46 8.25 2gidJ1 ARG 106 HA 0.14 0.26 0.73 -0.75 4.34 4.72 2gidJ1 ARG 106 HB2 0.07 0.00 -0.09 -0.04 1.90 1.84 2gidJ1 ARG 106 HB3 0.07 0.04 -0.23 -0.04 1.80 1.63 2gidJ1 ARG 106 HG2 0.05 -0.05 0.03 -0.04 1.67 1.65 2gidJ1 ARG 106 HG3 0.03 -0.01 -0.23 -0.04 1.67 1.42 2gidJ1 ARG 106 HD2 0.05 0.02 -0.09 -0.04 3.22 3.16 2gidJ1 ARG 106 HD3 0.04 -0.00 -0.08 -0.04 3.22 3.14 2gidJ1 HIS 107 H 0.27 0.46 0.17 -0.55 8.41 8.76 2gidJ1 HIS 107 HA -0.05 0.11 0.83 -0.75 4.63 4.77 2gidJ1 HIS 107 HB2 0.12 0.04 0.03 -0.04 3.26 3.41 2gidJ1 HIS 107 HB3 0.14 0.01 0.16 -0.04 3.20 3.47 2gidJ1 HIS 107 HD2 0.01 -0.04 -0.12 -0.04 6.97 6.78 2gidJ1 HIS 107 HE1 -0.56 -0.02 0.01 -0.04 7.75 7.14 2gidJ1 ARG 108 H -0.36 0.22 0.16 -0.55 8.46 7.93 2gidJ1 ARG 108 HA -0.16 0.39 1.01 -0.75 4.34 4.82 2gidJ1 ARG 108 HB2 -0.09 -0.03 -0.03 -0.04 1.90 1.71 2gidJ1 ARG 108 HB3 -0.15 -0.02 0.11 -0.04 1.80 1.70 2gidJ1 ARG 108 HG2 -0.10 0.08 0.06 -0.04 1.67 1.67 2gidJ1 ARG 108 HG3 -0.08 0.03 0.02 -0.04 1.67 1.60 2gidJ1 ARG 108 HD2 -0.06 -0.00 -0.03 -0.04 3.22 3.08 2gidJ1 ARG 108 HD3 -0.04 -0.02 -0.02 -0.04 3.22 3.10 2gidJ1 GLU 110 HA -0.06 -0.02 0.47 -0.75 4.29 3.92 2gidJ1 GLU 110 HB2 -0.06 -0.03 0.10 -0.04 2.09 2.06 2gidJ1 GLU 110 HB3 -0.06 -0.00 0.01 -0.04 1.99 1.90 2gidJ1 GLU 110 HG2 -0.03 0.05 0.06 -0.04 2.34 2.37 2gidJ1 GLU 110 HG3 -0.04 -0.06 0.09 -0.04 2.34 2.28 2gidJ1 THR 111 H -0.25 0.72 0.41 -0.55 8.28 8.62 2gidJ1 THR 111 HA -0.17 0.17 0.92 -0.75 4.39 4.55 2gidJ1 THR 111 HB -0.32 -0.02 0.19 -0.04 4.32 4.12 2gidJ1 THR 111 HG23 -0.48 0.05 -0.11 -0.04 1.22 0.64 2gidJ1 LYS 112 H -0.13 0.16 0.18 -0.55 8.42 8.08 2gidJ1 LYS 112 HA -0.07 0.12 0.39 -0.75 4.32 4.01 2gidJ1 LYS 112 HB2 -0.05 -0.02 0.13 -0.04 1.87 1.88 2gidJ1 LYS 112 HB3 -0.06 -0.01 0.07 -0.04 1.79 1.75 2gidJ1 LYS 112 HG2 -0.03 0.03 0.03 -0.04 1.46 1.44 2gidJ1 LYS 112 HG3 -0.04 0.04 0.12 -0.04 1.46 1.55 2gidJ1 LYS 112 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.62 2gidJ1 LYS 112 HD3 -0.03 0.00 0.02 -0.04 1.68 1.63 2gidJ1 LYS 112 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 2gidJ1 LYS 112 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 2gidJ1 ALA 113 H -0.24 -0.14 -0.52 -0.55 8.40 6.95 2gidJ1 ALA 113 HA 0.06 0.17 0.58 -0.75 4.34 4.40 2gidJ1 ALA 113 HB3 -0.11 -0.02 0.04 -0.04 1.41 1.29 2gidJ1 TYR 114 H -0.49 0.15 -0.00 -0.55 8.29 7.40 2gidJ1 TYR 114 HA 0.02 0.17 0.42 -0.75 4.56 4.42 2gidJ1 TYR 114 HB2 -0.01 0.16 0.18 -0.04 3.06 3.35 2gidJ1 TYR 114 HB3 -0.07 0.06 -0.05 -0.04 2.98 2.88 2gidJ1 TYR 114 HD2 -0.04 0.05 -0.38 -0.04 7.15 6.74 2gidJ1 TYR 114 HE2 -0.02 0.03 -0.05 -0.04 6.85 6.77 2gidJ1 THR 115 H 0.22 1.11 0.40 -0.55 8.28 9.46 2gidJ1 THR 115 HA 0.09 0.09 0.89 -0.75 4.39 4.71 2gidJ1 THR 115 HB 0.07 -0.05 0.17 -0.04 4.32 4.47 2gidJ1 THR 115 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.11 2gidJ1 LEU 116 H 0.08 0.27 0.26 -0.55 8.37 8.43 2gidJ1 LEU 116 HA -0.03 0.28 0.79 -0.75 4.35 4.64 2gidJ1 LEU 116 HB2 0.10 -0.06 -0.13 -0.04 1.64 1.52 2gidJ1 LEU 116 HB3 0.06 -0.00 -0.09 -0.04 1.64 1.57 2gidJ1 LEU 116 HG 0.17 0.19 -0.62 -0.04 1.64 1.33 2gidJ1 LEU 116 HD13 -0.19 -0.02 -0.22 -0.04 0.93 0.46 2gidJ1 LEU 116 HD23 0.31 -0.02 -0.34 -0.04 0.89 0.80 2gidJ1 ASP 117 H -0.29 0.60 0.43 -0.55 8.40 8.59 2gidJ1 ASP 117 HA -0.06 0.33 1.05 -0.75 4.63 5.20 2gidJ1 ASP 117 HB2 -0.58 -0.01 0.15 -0.04 2.71 2.24 2gidJ1 ASP 117 HB3 -0.10 -0.01 -0.04 -0.04 2.70 2.52 2gidJ1 PHE 118 H 0.19 0.67 0.26 -0.55 8.34 8.91 2gidJ1 PHE 118 HA 0.05 0.31 1.04 -0.75 4.62 5.27 2gidJ1 PHE 118 HB2 0.07 -0.04 -0.06 -0.04 3.15 3.09 2gidJ1 PHE 118 HB3 0.12 -0.04 0.20 -0.04 3.06 3.30 2gidJ1 PHE 118 HD2 0.07 -0.01 -0.08 -0.04 7.28 7.22 2gidJ1 PHE 118 HE2 -0.13 0.02 -0.15 -0.04 7.38 7.07 2gidJ1 PHE 118 HZ -0.42 -0.00 -0.16 -0.04 7.32 6.70 2gidJ1 GLU 119 H -0.11 0.48 0.24 -0.55 8.60 8.66 2gidJ1 GLU 119 HA 0.06 0.22 1.10 -0.75 4.29 4.91 2gidJ1 GLU 119 HB2 0.04 0.11 0.09 -0.04 2.09 2.29 2gidJ1 GLU 119 HB3 0.06 -0.08 0.03 -0.04 1.99 1.95 2gidJ1 GLU 119 HG2 0.02 -0.00 0.01 -0.04 2.34 2.33 2gidJ1 GLU 119 HG3 0.06 0.04 0.08 -0.04 2.34 2.47 2gidJ1 LYS 120 H 0.08 0.26 0.24 -0.55 8.42 8.44 2gidJ1 LYS 120 HA -0.01 0.05 0.55 -0.75 4.32 4.16 2gidJ1 LYS 120 HB2 0.15 0.13 0.21 -0.04 1.87 2.32 2gidJ1 LYS 120 HB3 0.01 -0.04 0.10 -0.04 1.79 1.82 2gidJ1 LYS 120 HG2 -0.19 -0.04 0.25 -0.04 1.46 1.44 2gidJ1 LYS 120 HG3 -0.55 0.06 0.24 -0.04 1.46 1.17 2gidJ1 LYS 120 HD2 0.14 0.16 0.16 -0.04 1.69 2.11 2gidJ1 LYS 120 HD3 0.00 -0.05 0.10 -0.04 1.68 1.69 2gidJ1 LYS 120 HE2 -0.12 -0.01 0.09 -0.04 2.99 2.90 2gidJ1 LYS 120 HE3 -0.09 -0.05 0.08 -0.04 2.99 2.89 2gidJ1 SER 121 H -0.22 0.49 0.26 -0.55 8.46 8.44 2gidJ1 SER 121 HA -0.04 0.12 0.40 -0.75 4.49 4.22 2gidJ1 SER 121 HB2 -0.01 0.26 -0.29 -0.04 3.95 3.87 2gidJ1 SER 121 HB3 -0.08 -0.19 -0.35 -0.04 3.93 3.27 2gidJ1 ALA 122 H -0.05 0.13 0.10 -0.55 8.40 8.04 2gidJ1 ALA 122 HA -0.04 0.14 0.45 -0.75 4.34 4.12 2gidJ1 ALA 122 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.45 2gidJ1 GLN 123 H -0.05 0.05 -0.01 -0.55 8.47 7.92 2gidJ1 GLN 123 HA -0.03 0.19 0.61 -0.75 4.36 4.37 2gidJ1 GLN 123 HB2 -0.03 0.00 0.03 -0.04 2.15 2.11 2gidJ1 GLN 123 HB3 -0.00 -0.09 0.03 -0.04 2.02 1.92 2gidJ1 GLN 123 HG2 -0.02 0.03 -0.01 -0.04 2.40 2.36 2gidJ1 GLN 123 HG3 -0.01 0.03 0.02 -0.04 2.39 2.38 2gidJ1 GLN 123 HE21 -0.02 0.02 -0.06 -0.04 6.97 6.87 2gidJ1 GLN 123 HE22 -0.02 0.03 -0.05 -0.04 7.69 7.61 2gidJ1 GLY 124 H -0.11 0.01 -0.50 -0.55 8.43 7.28 2gidJ1 GLY 124 HA2 -0.23 0.05 0.39 -0.51 4.01 3.71 2gidJ1 GLY 124 HA3 -0.02 0.28 0.74 -0.51 4.01 4.50 2gidJ1 TYR 125 H 0.14 0.60 0.32 -0.55 8.29 8.80 2gidJ1 TYR 125 HA -0.10 0.20 0.73 -0.75 4.56 4.64 2gidJ1 TYR 125 HB2 0.15 -0.06 -0.01 -0.04 3.06 3.10 2gidJ1 TYR 125 HB3 -0.45 0.03 -0.11 -0.04 2.98 2.41 2gidJ1 TYR 125 HD2 -0.05 -0.03 -0.11 -0.04 7.15 6.93 2gidJ1 TYR 125 HE2 0.07 0.08 -0.05 -0.04 6.85 6.91 2gidJ1 HIS 126 H -0.06 0.61 0.18 -0.55 8.41 8.59 2gidJ1 HIS 126 HA 0.03 0.16 1.08 -0.75 4.63 5.14 2gidJ1 HIS 126 HB2 -0.04 -0.11 -0.18 -0.04 3.26 2.90 2gidJ1 HIS 126 HB3 -0.02 0.14 0.13 -0.04 3.20 3.41 2gidJ1 HIS 126 HD2 -0.06 0.27 -0.15 -0.04 6.97 6.99 2gidJ1 HIS 126 HE1 -0.58 -0.02 -0.10 -0.04 7.75 7.01 2gidJ1 LEU 127 H 0.23 0.51 0.29 -0.55 8.37 8.85 2gidJ1 LEU 127 HA 0.11 0.26 0.94 -0.75 4.35 4.91 2gidJ1 LEU 127 HB2 0.48 -0.04 -0.02 -0.04 1.64 2.01 2gidJ1 LEU 127 HB3 0.15 -0.02 0.12 -0.04 1.64 1.85 2gidJ1 LEU 127 HG 0.21 0.02 -0.28 -0.04 1.64 1.54 2gidJ1 LEU 127 HD13 0.27 0.03 -0.12 -0.04 0.93 1.08 2gidJ1 LEU 127 HD23 0.32 -0.01 -0.14 -0.04 0.89 1.01 2gidJ1 HIS 128 H -0.26 0.45 0.38 -0.55 8.41 8.43 2gidJ1 HIS 128 HA -0.13 0.26 0.84 -0.75 4.63 4.85 2gidJ1 HIS 128 HB2 -0.04 0.01 0.11 -0.04 3.26 3.30 2gidJ1 HIS 128 HB3 -0.18 -0.02 -0.29 -0.04 3.20 2.67 2gidJ1 HIS 128 HD2 -0.03 0.02 -0.22 -0.04 6.97 6.69 2gidJ1 HIS 128 HE1 -0.17 -0.01 -0.05 -0.04 7.75 7.47 2gidJ1 GLY 129 H 0.18 0.45 0.26 -0.55 8.43 8.76 2gidJ1 GLY 129 HA2 0.10 -0.04 0.36 -0.51 4.01 3.92 2gidJ1 GLY 129 HA3 0.02 0.17 0.78 -0.51 4.01 4.47 2gidJ1 LYS 130 H 0.13 0.79 0.40 -0.55 8.42 9.18 2gidJ1 LYS 130 HA 0.17 0.23 1.04 -0.75 4.32 5.01 2gidJ1 LYS 130 HB2 0.08 -0.11 0.04 -0.04 1.87 1.84 2gidJ1 LYS 130 HB3 0.09 0.15 -0.07 -0.04 1.79 1.93 2gidJ1 LYS 130 HG2 0.10 0.03 -0.43 -0.04 1.46 1.12 2gidJ1 LYS 130 HG3 0.09 -0.08 -0.26 -0.04 1.46 1.17 2gidJ1 LYS 130 HD2 0.05 -0.06 -0.08 -0.04 1.69 1.57 2gidJ1 LYS 130 HD3 0.06 0.10 -0.09 -0.04 1.68 1.71 2gidJ1 LYS 130 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2gidJ1 LYS 130 HE3 0.06 -0.04 -0.03 -0.04 2.99 2.94 2gidJ1 VAL 131 H 0.10 0.67 0.28 -0.55 8.24 8.75 2gidJ1 VAL 131 HA 0.07 0.10 0.79 -0.75 4.13 4.34 2gidJ1 VAL 131 HB -0.32 -0.09 0.09 -0.04 2.12 1.76 2gidJ1 VAL 131 HG13 -0.08 -0.03 -0.34 -0.04 0.97 0.47 2gidJ1 VAL 131 HG23 -0.30 0.03 -0.18 -0.04 0.95 0.46 2gidJ1 HIS 132 H -0.28 0.12 0.11 -0.55 8.41 7.82 2gidJ1 HIS 132 HA -0.06 0.07 0.61 -0.75 4.63 4.50 2gidJ1 HIS 132 HB2 -0.03 0.20 0.02 -0.04 3.26 3.41 2gidJ1 HIS 132 HB3 -0.02 0.05 -0.28 -0.04 3.20 2.91 2gidJ1 HIS 132 HD2 -0.00 0.19 0.06 -0.04 6.97 7.17 2gidJ1 HIS 132 HE1 -0.04 -0.16 -0.05 -0.04 7.75 7.45 2gidJ1 ARG 133 H 0.03 0.10 0.04 -0.55 8.46 8.08 2gidJ1 ARG 133 HA -0.15 0.09 0.40 -0.75 4.34 3.93 2gidJ1 ARG 133 HB2 -0.00 -0.06 -0.05 -0.04 1.90 1.75 2gidJ1 ARG 133 HB3 -0.06 0.09 -0.18 -0.04 1.80 1.61 2gidJ1 ARG 133 HG2 -0.12 -0.03 -0.18 -0.04 1.67 1.29 2gidJ1 ARG 133 HG3 -0.04 -0.05 -0.03 -0.04 1.67 1.50 2gidJ1 ARG 133 HD2 -0.00 -0.06 -0.04 -0.04 3.22 3.07 2gidJ1 ARG 133 HD3 -0.02 0.10 -0.02 -0.04 3.22 3.24 2gidJ1 VAL 134 H -0.08 0.64 0.23 -0.55 8.24 8.48 2gidJ1 VAL 134 HA 0.07 0.04 0.49 -0.75 4.13 3.98 2gidJ1 VAL 134 HB -0.01 -0.05 0.04 -0.04 2.12 2.06 2gidJ1 VAL 134 HG13 -0.06 0.00 0.04 -0.04 0.97 0.91 2gidJ1 VAL 134 HG23 -0.06 0.16 0.03 -0.04 0.95 1.03 2gidJ1 ALA 135 H 0.03 0.13 0.19 -0.55 8.40 8.20 2gidJ1 ALA 135 HA -0.01 -0.04 0.36 -0.75 4.34 3.90 2gidJ1 ALA 135 HB3 -0.00 0.08 0.12 -0.04 1.41 1.56 2gidJ1 SER 136 H 0.02 0.44 -0.46 -0.55 8.46 7.91 2gidJ1 SER 136 HA -0.03 0.11 0.92 -0.75 4.49 4.74 2gidJ1 SER 136 HB2 -0.00 0.00 -0.04 -0.04 3.95 3.87 2gidJ1 SER 136 HB3 0.02 0.14 -0.06 -0.04 3.93 3.99 2gidJ1 GLN 137 H -0.06 0.01 0.17 -0.55 8.47 8.05 2gidJ1 GLN 137 HA -0.24 0.26 0.86 -0.75 4.36 4.48 2gidJ1 GLN 137 HB2 -0.07 -0.06 0.06 -0.04 2.15 2.04 2gidJ1 GLN 137 HB3 -0.07 -0.01 -0.01 -0.04 2.02 1.89 2gidJ1 GLN 137 HG2 -0.11 0.02 0.07 -0.04 2.40 2.34 2gidJ1 GLN 137 HG3 -0.14 0.06 -0.04 -0.04 2.39 2.23 2gidJ1 GLN 137 HE21 -0.04 -0.04 -0.01 -0.04 6.97 6.84 2gidJ1 GLN 137 HE22 -0.06 0.02 -0.00 -0.04 7.69 7.60 2gidJ1 ARG 138 H -0.04 -0.13 0.03 -0.55 8.46 7.77 2gidJ1 ARG 138 HA -0.01 0.10 0.28 -0.75 4.34 3.96 2gidJ1 ARG 138 HB2 0.00 0.00 0.07 -0.04 1.90 1.94 2gidJ1 ARG 138 HB3 0.01 0.07 0.10 -0.04 1.80 1.94 2gidJ1 ARG 138 HG2 -0.02 -0.09 0.04 -0.04 1.67 1.57 2gidJ1 ARG 138 HG3 -0.00 0.01 0.05 -0.04 1.67 1.68 2gidJ1 ARG 138 HD2 0.00 -0.01 0.03 -0.04 3.22 3.20 2gidJ1 ARG 138 HD3 0.00 0.05 0.05 -0.04 3.22 3.28 2gidJ1 GLU 140 HA 0.07 -0.11 0.30 -0.75 4.29 3.79 2gidJ1 GLU 140 HB2 0.08 0.05 -0.04 -0.04 2.09 2.14 2gidJ1 GLU 140 HB3 0.05 -0.05 -0.01 -0.04 1.99 1.94 2gidJ1 GLU 140 HG2 0.04 0.03 -0.08 -0.04 2.34 2.29 2gidJ1 GLU 140 HG3 0.09 -0.03 -0.28 -0.04 2.34 2.08 2gidJ1 ASP 141 H 0.09 0.06 0.15 -0.55 8.40 8.15 2gidJ1 ASP 141 HA 0.16 0.34 0.98 -0.75 4.63 5.35 2gidJ1 ASP 141 HB2 0.10 -0.05 0.04 -0.04 2.71 2.77 2gidJ1 ASP 141 HB3 0.10 0.03 0.13 -0.04 2.70 2.93 2gidJ1 TRP 142 H 0.34 0.37 0.24 -0.55 7.97 8.37 2gidJ1 TRP 142 HA 0.03 0.12 0.78 -0.75 4.62 4.79 2gidJ1 TRP 142 HB2 0.01 0.06 -0.19 -0.04 3.23 3.06 2gidJ1 TRP 142 HB3 0.01 -0.01 -0.04 -0.04 3.23 3.15 2gidJ1 TRP 142 HD1 -0.01 0.04 -0.08 -0.04 7.22 7.13 2gidJ1 TRP 142 HE1 -0.05 -0.01 -0.14 -0.04 10.20 9.96 2gidJ1 TRP 142 HE3 -0.00 -0.01 -0.26 -0.04 7.59 7.28 2gidJ1 TRP 142 HZ2 -0.04 -0.02 -0.19 -0.04 7.44 7.15 2gidJ1 TRP 142 HZ3 -0.04 -0.03 -0.25 -0.04 7.13 6.78 2gidJ1 TRP 142 HH2 0.00 -0.04 -0.20 -0.04 7.19 6.92 2gidJ1 SER 143 H -0.38 0.27 0.15 -0.55 8.46 7.95 2gidJ1 SER 143 HA -0.50 0.26 1.01 -0.75 4.49 4.50 2gidJ1 SER 143 HB2 0.06 -0.02 -0.09 -0.04 3.95 3.87 2gidJ1 SER 143 HB3 -0.10 -0.02 -0.01 -0.04 3.93 3.76 2gidJ1 VAL 144 H -0.46 0.70 0.34 -0.55 8.24 8.28 2gidJ1 VAL 144 HA -0.38 0.16 0.88 -0.75 4.13 4.03 2gidJ1 VAL 144 HB -0.47 0.05 -0.00 -0.04 2.12 1.66 2gidJ1 VAL 144 HG13 -0.53 -0.01 -0.22 -0.04 0.97 0.18 2gidJ1 VAL 144 HG23 -0.38 -0.01 -0.04 -0.04 0.95 0.47 2gidJ1 LYS 145 H -0.35 0.23 0.19 -0.55 8.42 7.93 2gidJ1 LYS 145 HA -0.05 0.26 1.16 -0.75 4.32 4.94 2gidJ1 LYS 145 HB2 -0.18 -0.02 -0.01 -0.04 1.87 1.62 2gidJ1 LYS 145 HB3 -0.09 -0.04 -0.08 -0.04 1.79 1.54 2gidJ1 LYS 145 HG2 -0.34 0.04 -0.10 -0.04 1.46 1.02 2gidJ1 LYS 145 HG3 -0.34 -0.01 -0.30 -0.04 1.46 0.77 2gidJ1 LYS 145 HD2 -0.17 -0.01 -0.10 -0.04 1.69 1.37 2gidJ1 LYS 145 HD3 -0.20 -0.06 -0.12 -0.04 1.68 1.26 2gidJ1 LYS 145 HE2 -0.47 0.01 -0.10 -0.04 2.99 2.39 2gidJ1 LYS 145 HE3 -0.32 0.03 -0.12 -0.04 2.99 2.55 2gidJ1 PHE 146 H 0.22 0.73 0.25 -0.55 8.34 8.99 2gidJ1 PHE 146 HA 0.17 0.13 0.71 -0.75 4.62 4.88 2gidJ1 PHE 146 HB2 0.29 -0.05 0.07 -0.04 3.15 3.43 2gidJ1 PHE 146 HB3 0.32 0.15 -0.24 -0.04 3.06 3.25 2gidJ1 PHE 146 HD2 0.24 0.01 -0.16 -0.04 7.28 7.33 2gidJ1 PHE 146 HE2 0.04 0.00 -0.16 -0.04 7.38 7.22 2gidJ1 PHE 146 HZ 0.01 -0.02 -0.15 -0.04 7.32 7.12 2gidJ1 ASP 147 H 0.28 0.23 0.01 -0.55 8.40 8.38 2gidJ1 ASP 147 HA 0.12 0.31 1.00 -0.75 4.63 5.31 2gidJ1 ASP 147 HB2 0.08 -0.01 -0.03 -0.04 2.71 2.71 2gidJ1 ASP 147 HB3 0.04 0.07 -0.06 -0.04 2.70 2.70 2gidJ1 ASN 148 H 0.06 0.72 0.35 -0.55 8.53 9.12 2gidJ1 ASN 148 HA 0.04 0.14 0.42 -0.75 4.76 4.61 2gidJ1 ASN 148 HB2 0.06 -0.18 0.36 -0.04 2.88 3.08 2gidJ1 ASN 148 HB3 0.03 0.07 0.18 -0.04 2.79 3.02 2gidJ1 ASN 148 HD21 0.03 0.02 -0.10 -0.04 7.03 6.94 2gidJ1 ASN 148 HD22 0.06 0.08 -0.17 -0.04 7.74 7.67 2gidJ1 HIS 149 H 0.07 0.21 0.31 -0.55 8.41 8.46 2gidJ1 HIS 149 HA -0.11 0.06 0.45 -0.75 4.63 4.27 2gidJ1 HIS 149 HB2 -0.19 0.02 0.21 -0.04 3.26 3.26 2gidJ1 HIS 149 HB3 -0.37 0.03 0.23 -0.04 3.20 3.04 2gidJ1 HIS 149 HD2 -0.18 0.00 0.05 -0.04 6.97 6.80 2gidJ1 HIS 149 HE1 -0.30 0.04 -0.04 -0.04 7.75 7.41 2gidJ1 PHE 150 H 0.18 0.42 -0.21 -0.55 8.34 8.17 2gidJ1 PHE 150 HA 0.23 0.10 0.45 -0.75 4.62 4.64 2gidJ1 PHE 150 HB2 0.23 -0.07 0.08 -0.04 3.15 3.35 2gidJ1 PHE 150 HB3 0.46 0.03 0.04 -0.04 3.06 3.55 2gidJ1 PHE 150 HD2 0.21 -0.02 0.02 -0.04 7.28 7.44 2gidJ1 PHE 150 HE2 0.10 0.06 0.03 -0.04 7.38 7.52 2gidJ1 PHE 150 HZ -0.04 0.03 0.07 -0.04 7.32 7.34 2gidJ1 ALA 151 H 0.22 0.20 -0.91 -0.55 8.40 7.36 2gidJ1 ALA 151 HA 0.42 0.10 0.35 -0.75 4.34 4.46 2gidJ1 ALA 151 HB3 0.11 0.04 0.09 -0.04 1.41 1.61 2gidJ1 VAL 152 H 0.09 0.59 -0.16 -0.55 8.24 8.22 2gidJ1 VAL 152 HA 0.13 0.07 0.42 -0.75 4.13 4.00 2gidJ1 VAL 152 HB -0.04 0.07 0.13 -0.04 2.12 2.24 2gidJ1 VAL 152 HG13 0.17 -0.01 -0.05 -0.04 0.97 1.04 2gidJ1 VAL 152 HG23 0.03 0.09 0.01 -0.04 0.95 1.04 2gidJ1 THR 153 H -0.05 0.50 -0.01 -0.55 8.28 8.17 2gidJ1 THR 153 HA -0.09 0.01 0.26 -0.75 4.39 3.81 2gidJ1 THR 153 HB -0.21 -0.01 0.05 -0.04 4.32 4.11 2gidJ1 THR 153 HG23 -0.85 0.00 -0.19 -0.04 1.22 0.14 2gidJ1 LEU 154 H 0.05 0.42 -0.40 -0.55 8.37 7.89 2gidJ1 LEU 154 HA 0.11 0.00 0.25 -0.75 4.35 3.95 2gidJ1 LEU 154 HB2 0.14 0.18 0.09 -0.04 1.64 2.01 2gidJ1 LEU 154 HB3 0.10 0.04 0.01 -0.04 1.64 1.74 2gidJ1 LEU 154 HG -0.42 -0.02 -0.07 -0.04 1.64 1.09 2gidJ1 LEU 154 HD13 -0.35 -0.01 -0.13 -0.04 0.93 0.40 2gidJ1 LEU 154 HD23 -0.06 -0.01 -0.18 -0.04 0.89 0.59 2gidJ1 GLU 155 H 0.12 0.55 -0.25 -0.55 8.60 8.47 2gidJ1 GLU 155 HA -0.04 -0.04 0.32 -0.75 4.29 3.78 2gidJ1 GLU 155 HB2 0.11 0.20 0.33 -0.04 2.09 2.69 2gidJ1 GLU 155 HB3 -0.06 -0.08 0.07 -0.04 1.99 1.88 2gidJ1 GLU 155 HG2 0.07 -0.05 0.01 -0.04 2.34 2.33 2gidJ1 GLU 155 HG3 0.25 -0.00 0.05 -0.04 2.34 2.59 2gidJ1 HIS 156 H 0.10 0.57 0.01 -0.55 8.41 8.55 2gidJ1 HIS 156 HA 0.01 -0.06 0.38 -0.75 4.63 4.21 2gidJ1 HIS 156 HB2 -0.01 0.13 0.09 -0.04 3.26 3.43 2gidJ1 HIS 156 HB3 0.00 -0.03 -0.06 -0.04 3.20 3.08 2gidJ1 HIS 156 HD2 -0.01 -0.02 0.01 -0.04 6.97 6.91 2gidJ1 HIS 156 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 2gidJ1 PHE 157 H 0.22 0.75 -0.22 -0.55 8.34 8.54 2gidJ1 PHE 157 HA 0.05 -0.03 0.37 -0.75 4.62 4.25 2gidJ1 PHE 157 HB2 -0.01 0.03 0.00 -0.04 3.15 3.14 2gidJ1 PHE 157 HB3 0.14 0.11 0.02 -0.04 3.06 3.28 2gidJ1 PHE 157 HD2 0.12 0.00 -0.26 -0.04 7.28 7.11 2gidJ1 PHE 157 HE2 0.10 -0.02 -0.36 -0.04 7.38 7.06 2gidJ1 PHE 157 HZ 0.07 0.25 -0.30 -0.04 7.32 7.30 2gidJ1 LEU 158 H 0.11 0.74 -0.14 -0.55 8.37 8.53 2gidJ1 LEU 158 HA 0.02 0.03 0.54 -0.75 4.35 4.19 2gidJ1 LEU 158 HB2 -0.05 0.20 0.15 -0.04 1.64 1.90 2gidJ1 LEU 158 HB3 -0.09 -0.10 -0.02 -0.04 1.64 1.39 2gidJ1 LEU 158 HG -0.02 0.12 -0.11 -0.04 1.64 1.59 2gidJ1 LEU 158 HD13 -0.30 -0.03 -0.17 -0.04 0.93 0.39 2gidJ1 LEU 158 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 2gidJ1 GLU 159 H -0.03 0.54 0.02 -0.55 8.60 8.60 2gidJ1 GLU 159 HA -0.05 0.04 0.49 -0.75 4.29 4.01 2gidJ1 GLU 159 HB2 -0.05 0.07 0.16 -0.04 2.09 2.23 2gidJ1 GLU 159 HB3 -0.04 -0.04 0.00 -0.04 1.99 1.87 2gidJ1 GLU 159 HG2 -0.06 0.00 0.01 -0.04 2.34 2.25 2gidJ1 GLU 159 HG3 -0.11 -0.01 -0.06 -0.04 2.34 2.12 2gidJ1 SER 160 H -0.03 0.91 0.05 -0.55 8.46 8.84 2gidJ1 SER 160 HA -0.04 -0.03 0.36 -0.75 4.49 4.04 2gidJ1 SER 160 HB2 -0.12 0.10 0.03 -0.04 3.95 3.92 2gidJ1 SER 160 HB3 -0.07 -0.06 0.07 -0.04 3.93 3.82 2gidJ1 ALA 161 H -0.14 0.14 -1.02 -0.55 8.40 6.83 2gidJ1 ALA 161 HA -0.22 0.06 0.56 -0.75 4.34 3.98 2gidJ1 ALA 161 HB3 -0.20 0.09 0.07 -0.04 1.41 1.32 2gidJ1 LEU 162 H -0.11 0.63 0.06 -0.55 8.37 8.41 2gidJ1 LEU 162 HA -0.18 -0.00 0.31 -0.75 4.35 3.73 2gidJ1 LEU 162 HB2 -0.11 0.10 0.14 -0.04 1.64 1.73 2gidJ1 LEU 162 HB3 -0.06 0.06 0.15 -0.04 1.64 1.75 2gidJ1 LEU 162 HG -0.07 -0.03 0.00 -0.04 1.64 1.50 2gidJ1 LEU 162 HD13 0.08 -0.00 -0.32 -0.04 0.93 0.64 2gidJ1 LEU 162 HD23 -0.15 -0.02 0.03 -0.04 0.89 0.71 2gidJ1 ASP 163 H -0.05 0.36 -0.47 -0.55 8.40 7.69 2gidJ1 ASP 163 HA 0.19 0.08 0.61 -0.75 4.63 4.76 2gidJ1 ASP 163 HB2 0.01 0.12 0.08 -0.04 2.71 2.88 2gidJ1 ASP 163 HB3 0.08 -0.05 -0.05 -0.04 2.70 2.64 2gidJ1 GLU 164 H -0.04 0.37 -0.05 -0.55 8.60 8.34 2gidJ1 GLU 164 HA 0.06 -0.11 0.39 -0.75 4.29 3.88 2gidJ1 GLU 164 HB2 -0.07 0.18 0.17 -0.04 2.09 2.33 2gidJ1 GLU 164 HB3 -0.02 -0.07 0.04 -0.04 1.99 1.90 2gidJ1 GLU 164 HG2 -0.02 0.11 0.15 -0.04 2.34 2.55 2gidJ1 GLU 164 HG3 -0.02 0.03 0.08 -0.04 2.34 2.37 2gidJ1 SER 165 H -0.18 0.60 -0.31 -0.55 8.46 8.03 2gidJ1 SER 165 HA -0.14 0.14 0.28 -0.75 4.49 4.01 2gidJ1 SER 165 HB2 -0.11 -0.15 0.10 -0.04 3.95 3.75 2gidJ1 SER 165 HB3 -0.15 0.08 0.08 -0.04 3.93 3.89 2gidJ1 PHE 166 H -0.20 0.22 -0.79 -0.55 8.34 7.02 2gidJ1 PHE 166 HA -0.14 0.12 0.65 -0.75 4.62 4.50 2gidJ1 PHE 166 HB2 -0.03 -0.08 0.19 -0.04 3.15 3.20 2gidJ1 PHE 166 HB3 -0.42 -0.08 0.04 -0.04 3.06 2.56 2gidJ1 PHE 166 HD2 0.04 0.03 0.08 -0.04 7.28 7.39 2gidJ1 PHE 166 HE2 0.10 -0.05 0.03 -0.04 7.38 7.42 2gidJ1 PHE 166 HZ 0.06 -0.06 0.01 -0.04 7.32 7.29 2gidJ1 GLY 167 H 0.02 0.12 0.18 -0.55 8.43 8.20 2gidJ1 GLY 167 HA2 -0.05 0.05 0.32 -0.51 4.01 3.82 2gidJ1 GLY 167 HA3 -0.16 0.22 0.81 -0.51 4.01 4.37 2gidJ1 PHE 168 H -0.25 0.14 0.10 -0.55 8.34 7.77 2gidJ1 PHE 168 HA 0.12 0.04 0.33 -0.75 4.62 4.36 2gidJ1 PHE 168 HB2 0.11 0.00 0.14 -0.04 3.15 3.36 2gidJ1 PHE 168 HB3 0.12 0.04 -0.00 -0.04 3.06 3.18 2gidJ1 PHE 168 HD2 0.14 0.01 0.05 -0.04 7.28 7.44 2gidJ1 PHE 168 HE2 -0.13 0.03 0.01 -0.04 7.38 7.25 2gidJ1 PHE 168 HZ -0.10 0.01 -0.00 -0.04 7.32 7.19 2gidJ1 ARG 169 H 0.20 0.08 -0.13 -0.55 8.46 8.06 2gidJ1 ARG 169 HA 0.17 0.03 0.35 -0.75 4.34 4.14 2gidJ1 ARG 169 HB2 0.11 -0.04 0.09 -0.04 1.90 2.02 2gidJ1 ARG 169 HB3 0.08 0.03 0.02 -0.04 1.80 1.89 2gidJ1 ARG 169 HG2 0.07 0.09 -0.08 -0.04 1.67 1.71 2gidJ1 ARG 169 HG3 0.08 -0.04 0.04 -0.04 1.67 1.71 2gidJ1 ARG 169 HD2 0.04 0.03 -0.02 -0.04 3.22 3.23 2gidJ1 ARG 169 HD3 0.04 0.01 -0.01 -0.04 3.22 3.22 2gidJ1 GLN 170 H 0.10 0.10 -0.18 -0.55 8.47 7.94 2gidJ1 GLN 170 HA 0.06 0.07 0.36 -0.75 4.36 4.10 2gidJ1 GLN 170 HB2 0.06 0.08 0.17 -0.04 2.15 2.42 2gidJ1 GLN 170 HB3 0.05 0.01 -0.04 -0.04 2.02 2.00 2gidJ1 GLN 170 HG2 0.02 -0.01 0.02 -0.04 2.40 2.39 2gidJ1 GLN 170 HG3 0.03 0.02 0.02 -0.04 2.39 2.42 2gidJ1 GLN 170 HE21 -0.00 0.01 -0.02 -0.04 6.97 6.91 2gidJ1 GLN 170 HE22 0.01 0.01 -0.01 -0.04 7.69 7.67 2gidJ1 HIS 171 H 0.20 0.30 -0.11 -0.55 8.41 8.25 2gidJ1 HIS 171 HA -0.04 -0.01 0.27 -0.75 4.63 4.10 2gidJ1 HIS 171 HB2 0.04 0.05 0.05 -0.04 3.26 3.36 2gidJ1 HIS 171 HB3 -0.03 -0.36 0.22 -0.04 3.20 2.99 2gidJ1 HIS 171 HD2 -0.52 -0.02 -0.01 -0.04 6.97 6.38 2gidJ1 HIS 171 HE1 -0.07 -0.01 -0.02 -0.04 7.75 7.61 2gidJ1 TYR 172 H 0.26 0.10 0.05 -0.55 8.29 8.15 2gidJ1 TYR 172 HA 0.04 -0.02 0.35 -0.75 4.56 4.18 2gidJ1 TYR 172 HB2 0.11 0.06 0.12 -0.04 3.06 3.30 2gidJ1 TYR 172 HB3 0.06 -0.01 -0.03 -0.04 2.98 2.95 2gidJ1 TYR 172 HD2 0.14 0.05 0.06 -0.04 7.15 7.35 2gidJ1 TYR 172 HE2 0.12 -0.02 0.01 -0.04 6.85 6.92 2gidJ1 ALA 173 H 0.20 0.22 -0.15 -0.55 8.40 8.11 2gidJ1 ALA 173 HA 0.08 0.05 0.42 -0.75 4.34 4.14 2gidJ1 ALA 173 HB3 0.07 0.02 0.08 -0.04 1.41 1.54