============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 7 0.900 117.135 -5.637 -0.393 -99.200 -91.000 PHE 23 1.000 102.889 7.567 -0.957 -99.200 -91.000 TYR 24 0.840 104.054 10.496 2.061 -99.200 -91.000 HIS 38 0.900 101.461 -3.894 -6.926 -99.200 -91.000 PHE 41 1.000 105.692 -0.935 4.752 -99.200 -91.000 HIS 43 0.900 104.090 10.679 7.089 -99.200 -91.000 TYR 65 0.840 95.491 -4.088 9.205 -99.200 -91.000 TYR 66 0.840 93.887 3.181 9.897 -99.200 -91.000 PHE 92 1.000 98.143 -10.247 5.627 -99.200 -91.000 PHE 96 1.000 101.651 -7.246 -0.078 -99.200 -91.000 TYR 130 0.840 111.096 -0.315 -0.233 -99.200 -91.000 PHE 132 1.000 114.706 5.100 -3.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jr6A10 GLY 1 H -0.02 0.00 -0.08 -0.55 8.43 7.79 1jr6A10 GLY 1 HA2 -0.01 -0.02 0.14 -0.51 4.01 3.60 1jr6A10 GLY 1 HA3 -0.02 -0.10 0.20 -0.51 4.01 3.59 1jr6A10 SER 2 H -0.02 0.11 0.06 -0.55 8.46 8.07 1jr6A10 SER 2 HA -0.02 0.10 0.55 -0.75 4.49 4.36 1jr6A10 SER 2 HB2 -0.03 -0.05 0.08 -0.04 3.95 3.90 1jr6A10 SER 2 HB3 -0.03 0.00 0.11 -0.04 3.93 3.98 1jr6A10 VAL 3 H -0.03 0.26 0.14 -0.55 8.24 8.06 1jr6A10 VAL 3 HA -0.03 0.15 0.87 -0.75 4.13 4.36 1jr6A10 VAL 3 HB -0.02 -0.01 -0.11 -0.04 2.12 1.94 1jr6A10 VAL 3 HG13 -0.02 -0.01 0.12 -0.04 0.97 1.03 1jr6A10 VAL 3 HG23 -0.02 0.02 -0.08 -0.04 0.95 0.82 1jr6A10 THR 4 H -0.05 0.15 0.03 -0.55 8.28 7.86 1jr6A10 THR 4 HA -0.06 -0.02 0.42 -0.75 4.39 3.98 1jr6A10 THR 4 HB -0.10 0.14 -0.03 -0.04 4.32 4.29 1jr6A10 THR 4 HG23 -0.08 -0.02 -0.08 -0.04 1.22 0.99 1jr6A10 VAL 5 H -0.06 0.02 0.17 -0.55 8.24 7.83 1jr6A10 VAL 5 HA -0.02 0.11 0.58 -0.75 4.13 4.06 1jr6A10 VAL 5 HB -0.02 -0.02 0.09 -0.04 2.12 2.13 1jr6A10 VAL 5 HG13 -0.04 -0.02 0.11 -0.04 0.97 0.98 1jr6A10 VAL 5 HG23 -0.00 0.02 -0.09 -0.04 0.95 0.84 1jr6A10 PRO 6 HA 0.14 0.10 0.35 -0.51 4.44 4.53 1jr6A10 PRO 6 HB2 0.05 -0.08 0.11 -0.04 2.28 2.33 1jr6A10 PRO 6 HB3 0.04 0.05 0.10 -0.04 2.02 2.16 1jr6A10 PRO 6 HG2 0.03 0.03 -0.02 -0.04 2.03 2.02 1jr6A10 PRO 6 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 1jr6A10 PRO 6 HD2 0.01 0.06 0.18 -0.04 3.68 3.88 1jr6A10 PRO 6 HD3 0.00 0.18 0.20 -0.04 3.65 4.00 1jr6A10 HIS 7 H 0.13 0.08 -0.03 -0.55 8.41 8.04 1jr6A10 HIS 7 HA -0.01 0.10 0.37 -0.75 4.63 4.34 1jr6A10 HIS 7 HB2 -0.00 -0.02 0.07 -0.04 3.26 3.27 1jr6A10 HIS 7 HB3 -0.02 0.31 -0.10 -0.04 3.20 3.34 1jr6A10 HIS 7 HD2 0.01 0.04 0.01 -0.04 6.97 6.98 1jr6A10 HIS 7 HE1 -0.08 -0.01 -0.04 -0.04 7.75 7.58 1jr6A10 PRO 8 HA -0.13 0.06 0.43 -0.51 4.44 4.29 1jr6A10 PRO 8 HB2 -0.03 0.06 0.19 -0.04 2.28 2.46 1jr6A10 PRO 8 HB3 -0.04 0.00 0.13 -0.04 2.02 2.07 1jr6A10 PRO 8 HG2 -0.01 0.07 0.11 -0.04 2.03 2.16 1jr6A10 PRO 8 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1jr6A10 PRO 8 HD2 0.03 0.15 0.07 -0.04 3.68 3.89 1jr6A10 PRO 8 HD3 0.00 0.05 0.09 -0.04 3.65 3.75 1jr6A10 ASN 9 H -0.20 0.35 0.43 -0.55 8.53 8.57 1jr6A10 ASN 9 HA -0.02 0.04 0.49 -0.75 4.76 4.52 1jr6A10 ASN 9 HB2 0.02 -0.09 -0.42 -0.04 2.88 2.34 1jr6A10 ASN 9 HB3 0.03 0.03 0.05 -0.04 2.79 2.86 1jr6A10 ASN 9 HD21 0.01 -0.05 0.09 -0.04 7.03 7.04 1jr6A10 ASN 9 HD22 0.01 -0.08 0.06 -0.04 7.74 7.69 1jr6A10 ILE 10 H -0.16 0.26 0.26 -0.55 8.25 8.06 1jr6A10 ILE 10 HA 0.07 0.26 0.72 -0.75 4.18 4.48 1jr6A10 ILE 10 HB 0.20 -0.03 0.12 -0.04 1.89 2.15 1jr6A10 ILE 10 HG12 0.15 0.02 -0.07 -0.04 1.49 1.55 1jr6A10 ILE 10 HG13 0.20 -0.11 0.01 -0.04 1.21 1.27 1jr6A10 ILE 10 HG23 0.27 -0.03 -0.42 -0.04 0.93 0.70 1jr6A10 ILE 10 HD13 0.23 -0.13 0.07 -0.04 0.88 1.01 1jr6A10 GLU 11 H 0.07 1.11 0.39 -0.55 8.60 9.62 1jr6A10 GLU 11 HA 0.02 0.03 0.62 -0.75 4.29 4.21 1jr6A10 GLU 11 HB2 0.03 0.04 0.08 -0.04 2.09 2.21 1jr6A10 GLU 11 HB3 0.06 -0.02 0.22 -0.04 1.99 2.22 1jr6A10 GLU 11 HG2 0.06 0.11 -0.23 -0.04 2.34 2.23 1jr6A10 GLU 11 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 1jr6A10 GLU 12 H 0.08 0.13 0.21 -0.55 8.60 8.47 1jr6A10 GLU 12 HA 0.28 0.17 0.78 -0.75 4.29 4.76 1jr6A10 GLU 12 HB2 0.13 -0.04 0.19 -0.04 2.09 2.34 1jr6A10 GLU 12 HB3 0.32 0.02 0.03 -0.04 1.99 2.32 1jr6A10 GLU 12 HG2 0.16 0.02 -0.02 -0.04 2.34 2.46 1jr6A10 GLU 12 HG3 0.10 0.07 -0.01 -0.04 2.34 2.46 1jr6A10 VAL 13 H 0.22 0.88 0.47 -0.55 8.24 9.25 1jr6A10 VAL 13 HA 0.02 0.17 0.88 -0.75 4.13 4.44 1jr6A10 VAL 13 HB -0.02 -0.08 -0.14 -0.04 2.12 1.83 1jr6A10 VAL 13 HG13 -0.04 -0.00 -0.08 -0.04 0.97 0.81 1jr6A10 VAL 13 HG23 0.05 0.04 -0.38 -0.04 0.95 0.62 1jr6A10 ALA 14 H -0.12 0.17 0.10 -0.55 8.40 8.00 1jr6A10 ALA 14 HA -0.92 0.19 0.91 -0.75 4.34 3.77 1jr6A10 ALA 14 HB3 -0.12 0.01 0.07 -0.04 1.41 1.32 1jr6A10 LEU 15 H -0.38 0.39 0.14 -0.55 8.37 7.97 1jr6A10 LEU 15 HA -0.08 -0.03 0.33 -0.75 4.35 3.81 1jr6A10 LEU 15 HB2 -0.09 0.01 -0.12 -0.04 1.64 1.40 1jr6A10 LEU 15 HB3 -0.03 0.03 -0.05 -0.04 1.64 1.55 1jr6A10 LEU 15 HG 0.03 0.05 -0.15 -0.04 1.64 1.52 1jr6A10 LEU 15 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 1jr6A10 LEU 15 HD23 0.21 0.00 -0.21 -0.04 0.89 0.85 1jr6A10 SER 16 H -0.03 0.16 0.23 -0.55 8.46 8.28 1jr6A10 SER 16 HA -0.01 0.23 0.84 -0.75 4.49 4.80 1jr6A10 SER 16 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.93 1jr6A10 SER 16 HB3 -0.03 0.17 -0.14 -0.04 3.93 3.89 1jr6A10 THR 17 H 0.01 0.20 0.11 -0.55 8.28 8.05 1jr6A10 THR 17 HA 0.02 -0.12 0.42 -0.75 4.39 3.96 1jr6A10 THR 17 HB 0.01 0.01 0.19 -0.04 4.32 4.49 1jr6A10 THR 17 HG23 0.02 0.01 0.00 -0.04 1.22 1.21 1jr6A10 THR 18 H 0.01 0.92 0.19 -0.55 8.28 8.84 1jr6A10 THR 18 HA 0.00 0.11 0.86 -0.75 4.39 4.61 1jr6A10 THR 18 HB -0.01 0.03 0.14 -0.04 4.32 4.44 1jr6A10 THR 18 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 1jr6A10 GLY 19 H 0.00 0.25 0.06 -0.55 8.43 8.19 1jr6A10 GLY 19 HA2 -0.01 -0.07 0.25 -0.51 4.01 3.67 1jr6A10 GLY 19 HA3 -0.01 0.22 0.17 -0.51 4.01 3.88 1jr6A10 GLU 20 H -0.01 0.10 0.14 -0.55 8.60 8.28 1jr6A10 GLU 20 HA 0.01 0.22 0.82 -0.75 4.29 4.58 1jr6A10 GLU 20 HB2 -0.01 0.00 0.04 -0.04 2.09 2.08 1jr6A10 GLU 20 HB3 0.00 0.04 0.07 -0.04 1.99 2.06 1jr6A10 GLU 20 HG2 -0.00 0.04 -0.47 -0.04 2.34 1.86 1jr6A10 GLU 20 HG3 -0.01 -0.07 -0.03 -0.04 2.34 2.19 1jr6A10 ILE 21 H -0.00 0.12 0.05 -0.55 8.25 7.87 1jr6A10 ILE 21 HA 0.02 0.22 0.80 -0.75 4.18 4.46 1jr6A10 ILE 21 HB -0.01 -0.02 0.01 -0.04 1.89 1.82 1jr6A10 ILE 21 HG12 0.02 0.01 -0.27 -0.04 1.49 1.21 1jr6A10 ILE 21 HG13 0.03 0.05 -0.03 -0.04 1.21 1.22 1jr6A10 ILE 21 HG23 -0.05 -0.06 0.12 -0.04 0.93 0.89 1jr6A10 ILE 21 HD13 -0.07 -0.01 -0.04 -0.04 0.88 0.71 1jr6A10 PRO 22 HA 0.09 0.12 0.33 -0.51 4.44 4.47 1jr6A10 PRO 22 HB2 0.06 -0.07 -0.06 -0.04 2.28 2.17 1jr6A10 PRO 22 HB3 0.04 0.05 0.00 -0.04 2.02 2.07 1jr6A10 PRO 22 HG2 0.06 -0.03 0.06 -0.04 2.03 2.09 1jr6A10 PRO 22 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 1jr6A10 PRO 22 HD2 0.04 0.05 0.26 -0.04 3.68 3.99 1jr6A10 PRO 22 HD3 0.03 0.35 0.17 -0.04 3.65 4.16 1jr6A10 PHE 23 H 0.19 0.65 0.16 -0.55 8.34 8.78 1jr6A10 PHE 23 HA 0.20 0.01 0.53 -0.75 4.62 4.60 1jr6A10 PHE 23 HB2 0.08 0.15 -0.53 -0.04 3.15 2.81 1jr6A10 PHE 23 HB3 0.09 0.00 -0.09 -0.04 3.06 3.02 1jr6A10 PHE 23 HD2 0.12 0.05 -0.08 -0.04 7.28 7.32 1jr6A10 PHE 23 HE2 0.04 -0.03 -0.25 -0.04 7.38 7.10 1jr6A10 PHE 23 HZ -0.13 0.11 -0.17 -0.04 7.32 7.09 1jr6A10 TYR 24 H -0.20 0.12 0.04 -0.55 8.29 7.70 1jr6A10 TYR 24 HA -0.14 0.00 0.33 -0.75 4.56 3.99 1jr6A10 TYR 24 HB2 -0.39 0.28 -0.16 -0.04 3.06 2.75 1jr6A10 TYR 24 HB3 -0.21 0.05 0.14 -0.04 2.98 2.92 1jr6A10 TYR 24 HD2 -0.94 -0.03 -0.17 -0.04 7.15 5.96 1jr6A10 TYR 24 HE2 -0.30 0.01 -0.02 -0.04 6.85 6.49 1jr6A10 GLY 25 H -0.03 0.04 -0.05 -0.55 8.43 7.85 1jr6A10 GLY 25 HA2 0.01 -0.02 0.23 -0.51 4.01 3.72 1jr6A10 GLY 25 HA3 0.01 0.08 0.31 -0.51 4.01 3.90 1jr6A10 LYS 26 H 0.09 -0.03 -1.15 -0.55 8.42 6.77 1jr6A10 LYS 26 HA 0.05 0.12 0.60 -0.75 4.32 4.34 1jr6A10 LYS 26 HB2 0.15 0.37 -0.04 -0.04 1.87 2.30 1jr6A10 LYS 26 HB3 0.10 -0.07 -0.25 -0.04 1.79 1.52 1jr6A10 LYS 26 HG2 0.05 0.06 -0.57 -0.04 1.46 0.96 1jr6A10 LYS 26 HG3 0.05 -0.04 -0.12 -0.04 1.46 1.31 1jr6A10 LYS 26 HD2 0.01 0.18 -0.52 -0.04 1.69 1.31 1jr6A10 LYS 26 HD3 0.03 -0.17 -0.20 -0.04 1.68 1.30 1jr6A10 LYS 26 HE2 0.02 0.04 -0.03 -0.04 2.99 2.99 1jr6A10 LYS 26 HE3 0.02 0.04 -0.00 -0.04 2.99 3.01 1jr6A10 ALA 27 H 0.05 0.32 -0.16 -0.55 8.40 8.06 1jr6A10 ALA 27 HA 0.08 0.18 0.70 -0.75 4.34 4.54 1jr6A10 ALA 27 HB3 0.03 -0.05 -0.36 -0.04 1.41 0.99 1jr6A10 ILE 28 H 0.08 0.51 -0.01 -0.55 8.25 8.27 1jr6A10 ILE 28 HA -0.02 0.08 0.42 -0.75 4.18 3.90 1jr6A10 ILE 28 HB -0.06 0.12 0.07 -0.04 1.89 1.98 1jr6A10 ILE 28 HG12 -0.11 0.01 -0.09 -0.04 1.49 1.26 1jr6A10 ILE 28 HG13 0.04 0.01 -0.16 -0.04 1.21 1.06 1jr6A10 ILE 28 HG23 -0.14 -0.04 -0.27 -0.04 0.93 0.44 1jr6A10 ILE 28 HD13 -0.74 -0.01 -0.13 -0.04 0.88 -0.04 1jr6A10 PRO 29 HA -0.03 -0.17 0.68 -0.51 4.44 4.42 1jr6A10 PRO 29 HB2 -0.04 -0.14 0.06 -0.04 2.28 2.11 1jr6A10 PRO 29 HB3 -0.02 0.12 -0.00 -0.04 2.02 2.08 1jr6A10 PRO 29 HG2 -0.05 -0.11 0.13 -0.04 2.03 1.96 1jr6A10 PRO 29 HG3 -0.03 0.04 0.14 -0.04 2.03 2.14 1jr6A10 PRO 29 HD2 -0.05 -0.07 0.29 -0.04 3.68 3.81 1jr6A10 PRO 29 HD3 -0.02 0.56 0.54 -0.04 3.65 4.69 1jr6A10 LEU 30 H -0.04 0.12 0.25 -0.55 8.37 8.16 1jr6A10 LEU 30 HA -0.08 0.07 0.33 -0.75 4.35 3.91 1jr6A10 LEU 30 HB2 -0.03 0.02 0.09 -0.04 1.64 1.68 1jr6A10 LEU 30 HB3 -0.04 0.04 0.04 -0.04 1.64 1.64 1jr6A10 LEU 30 HG -0.03 -0.10 0.14 -0.04 1.64 1.61 1jr6A10 LEU 30 HD13 -0.02 0.03 -0.01 -0.04 0.93 0.89 1jr6A10 LEU 30 HD23 -0.04 0.02 -0.00 -0.04 0.89 0.82 1jr6A10 GLU 31 H -0.05 -0.00 -0.63 -0.55 8.60 7.37 1jr6A10 GLU 31 HA -0.04 0.13 0.28 -0.75 4.29 3.90 1jr6A10 GLU 31 HB2 -0.03 0.06 0.02 -0.04 2.09 2.11 1jr6A10 GLU 31 HB3 -0.03 -0.06 0.02 -0.04 1.99 1.88 1jr6A10 GLU 31 HG2 -0.05 -0.07 -0.13 -0.04 2.34 2.05 1jr6A10 GLU 31 HG3 -0.05 0.07 -0.29 -0.04 2.34 2.03 1jr6A10 VAL 32 H -0.13 0.45 -0.56 -0.55 8.24 7.45 1jr6A10 VAL 32 HA -0.18 0.15 0.55 -0.75 4.13 3.90 1jr6A10 VAL 32 HB -0.15 -0.06 -0.07 -0.04 2.12 1.80 1jr6A10 VAL 32 HG13 -0.08 -0.03 -0.08 -0.04 0.97 0.74 1jr6A10 VAL 32 HG23 -0.17 -0.07 -0.13 -0.04 0.95 0.55 1jr6A10 ILE 33 H -0.25 0.13 -0.12 -0.55 8.25 7.46 1jr6A10 ILE 33 HA -0.91 0.16 0.71 -0.75 4.18 3.39 1jr6A10 ILE 33 HB -0.10 -0.04 -0.06 -0.04 1.89 1.65 1jr6A10 ILE 33 HG12 -0.14 -0.03 -0.07 -0.04 1.49 1.21 1jr6A10 ILE 33 HG13 -0.10 0.12 -0.11 -0.04 1.21 1.08 1jr6A10 ILE 33 HG23 -0.22 0.03 -0.36 -0.04 0.93 0.33 1jr6A10 ILE 33 HD13 -0.08 -0.02 -0.12 -0.04 0.88 0.62 1jr6A10 LYS 34 H -0.14 0.76 0.19 -0.55 8.42 8.68 1jr6A10 LYS 34 HA 0.03 0.08 0.65 -0.75 4.32 4.33 1jr6A10 LYS 34 HB2 -0.02 -0.08 -0.01 -0.04 1.87 1.71 1jr6A10 LYS 34 HB3 -0.03 0.10 -0.05 -0.04 1.79 1.76 1jr6A10 LYS 34 HG2 -0.00 -0.03 -0.12 -0.04 1.46 1.26 1jr6A10 LYS 34 HG3 0.01 0.06 -0.32 -0.04 1.46 1.16 1jr6A10 LYS 34 HD2 0.02 -0.02 0.06 -0.04 1.69 1.70 1jr6A10 LYS 34 HD3 0.00 0.06 -0.19 -0.04 1.68 1.52 1jr6A10 LYS 34 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 1jr6A10 LYS 34 HE3 0.02 0.06 0.06 -0.04 2.99 3.09 1jr6A10 GLY 35 H 0.05 0.15 0.11 -0.55 8.43 8.20 1jr6A10 GLY 35 HA2 0.04 -0.02 0.29 -0.51 4.01 3.81 1jr6A10 GLY 35 HA3 0.05 0.17 0.64 -0.51 4.01 4.37 1jr6A10 GLY 36 H 0.18 0.17 -0.36 -0.55 8.43 7.88 1jr6A10 GLY 36 HA2 0.04 0.15 0.41 -0.51 4.01 4.09 1jr6A10 GLY 36 HA3 0.06 0.05 0.27 -0.51 4.01 3.88 1jr6A10 ARG 37 H -0.19 0.16 0.18 -0.55 8.46 8.07 1jr6A10 ARG 37 HA 0.06 0.40 0.99 -0.75 4.34 5.03 1jr6A10 ARG 37 HB2 -0.04 0.02 0.29 -0.04 1.90 2.12 1jr6A10 ARG 37 HB3 0.18 0.00 0.16 -0.04 1.80 2.10 1jr6A10 ARG 37 HG2 0.03 -0.05 0.08 -0.04 1.67 1.69 1jr6A10 ARG 37 HG3 0.02 -0.16 -0.15 -0.04 1.67 1.34 1jr6A10 ARG 37 HD2 -0.03 0.02 0.04 -0.04 3.22 3.21 1jr6A10 ARG 37 HD3 -0.06 0.06 0.09 -0.04 3.22 3.27 1jr6A10 HIS 38 H 0.12 0.34 0.41 -0.55 8.41 8.74 1jr6A10 HIS 38 HA 0.03 0.08 1.00 -0.75 4.63 4.99 1jr6A10 HIS 38 HB2 -0.07 -0.09 0.05 -0.04 3.26 3.12 1jr6A10 HIS 38 HB3 -0.10 0.02 0.02 -0.04 3.20 3.10 1jr6A10 HIS 38 HD2 0.02 -0.16 0.02 -0.04 6.97 6.80 1jr6A10 HIS 38 HE1 0.02 -0.06 -0.70 -0.04 7.75 6.98 1jr6A10 LEU 39 H -0.32 0.54 0.35 -0.55 8.37 8.39 1jr6A10 LEU 39 HA -0.56 0.30 1.14 -0.75 4.35 4.48 1jr6A10 LEU 39 HB2 -1.84 -0.04 0.01 -0.04 1.64 -0.27 1jr6A10 LEU 39 HB3 -0.48 0.02 0.21 -0.04 1.64 1.34 1jr6A10 LEU 39 HG -0.76 0.01 -0.32 -0.04 1.64 0.53 1jr6A10 LEU 39 HD13 -0.49 -0.00 0.02 -0.04 0.93 0.42 1jr6A10 LEU 39 HD23 -0.19 -0.01 -0.05 -0.04 0.89 0.60 1jr6A10 ILE 40 H -0.26 0.65 0.27 -0.55 8.25 8.35 1jr6A10 ILE 40 HA -0.15 0.19 0.91 -0.75 4.18 4.37 1jr6A10 ILE 40 HB -0.15 -0.13 0.10 -0.04 1.89 1.67 1jr6A10 ILE 40 HG12 -0.22 -0.00 -0.18 -0.04 1.49 1.05 1jr6A10 ILE 40 HG13 -0.17 0.01 -0.26 -0.04 1.21 0.75 1jr6A10 ILE 40 HG23 -0.33 0.00 -0.14 -0.04 0.93 0.42 1jr6A10 ILE 40 HD13 -0.23 0.00 -0.15 -0.04 0.88 0.47 1jr6A10 PHE 41 H 0.14 0.71 0.34 -0.55 8.34 8.98 1jr6A10 PHE 41 HA 0.03 0.45 0.93 -0.75 4.62 5.27 1jr6A10 PHE 41 HB2 -0.00 -0.01 0.20 -0.04 3.15 3.30 1jr6A10 PHE 41 HB3 0.05 -0.12 0.07 -0.04 3.06 3.02 1jr6A10 PHE 41 HD2 -0.02 0.03 -0.03 -0.04 7.28 7.23 1jr6A10 PHE 41 HE2 -0.00 0.04 -0.12 -0.04 7.38 7.26 1jr6A10 PHE 41 HZ -0.01 0.02 -0.08 -0.04 7.32 7.21 1jr6A10 CYS 42 H 0.16 0.31 -0.03 -0.55 8.50 8.40 1jr6A10 CYS 42 HA 0.24 0.18 0.87 -0.75 4.58 5.12 1jr6A10 CYS 42 HB2 0.16 0.04 -0.13 -0.04 2.97 3.00 1jr6A10 CYS 42 HB3 0.19 -0.13 -0.01 -0.04 2.97 2.97 1jr6A10 HIS 43 H 0.44 0.16 0.18 -0.55 8.41 8.64 1jr6A10 HIS 43 HA 0.11 0.18 0.92 -0.75 4.63 5.08 1jr6A10 HIS 43 HB2 0.08 -0.35 0.16 -0.04 3.26 3.12 1jr6A10 HIS 43 HB3 0.10 0.32 0.12 -0.04 3.20 3.70 1jr6A10 HIS 43 HD2 0.06 -0.07 -0.31 -0.04 6.97 6.61 1jr6A10 HIS 43 HE1 -0.08 0.02 -0.03 -0.04 7.75 7.61 1jr6A10 SER 44 H -0.13 0.08 0.01 -0.55 8.46 7.86 1jr6A10 SER 44 HA -0.20 0.25 0.96 -0.75 4.49 4.75 1jr6A10 SER 44 HB2 -0.22 -0.06 0.04 -0.04 3.95 3.67 1jr6A10 SER 44 HB3 -0.69 0.15 -0.09 -0.04 3.93 3.26 1jr6A10 LYS 45 H -0.11 0.26 0.16 -0.55 8.42 8.17 1jr6A10 LYS 45 HA -0.16 0.11 0.44 -0.75 4.32 3.95 1jr6A10 LYS 45 HB2 -0.16 0.02 0.12 -0.04 1.87 1.81 1jr6A10 LYS 45 HB3 -0.20 0.00 0.15 -0.04 1.79 1.71 1jr6A10 LYS 45 HG2 -0.63 0.02 -0.22 -0.04 1.46 0.58 1jr6A10 LYS 45 HG3 -1.43 -0.02 -0.02 -0.04 1.46 -0.05 1jr6A10 LYS 45 HD2 -0.26 0.06 -0.03 -0.04 1.69 1.42 1jr6A10 LYS 45 HD3 -0.18 -0.03 0.02 -0.04 1.68 1.45 1jr6A10 LYS 45 HE2 -0.48 -0.02 -0.06 -0.04 2.99 2.39 1jr6A10 LYS 45 HE3 -0.08 0.14 -0.01 -0.04 2.99 3.00 1jr6A10 LYS 46 H -0.14 0.10 -0.02 -0.55 8.42 7.81 1jr6A10 LYS 46 HA -0.12 0.13 0.37 -0.75 4.32 3.96 1jr6A10 LYS 46 HB2 -0.09 -0.06 0.06 -0.04 1.87 1.74 1jr6A10 LYS 46 HB3 -0.06 0.09 0.01 -0.04 1.79 1.78 1jr6A10 LYS 46 HG2 -0.06 0.10 0.04 -0.04 1.46 1.49 1jr6A10 LYS 46 HG3 -0.11 0.00 0.04 -0.04 1.46 1.36 1jr6A10 LYS 46 HD2 -0.09 -0.09 0.09 -0.04 1.69 1.55 1jr6A10 LYS 46 HD3 -0.08 -0.01 0.05 -0.04 1.68 1.60 1jr6A10 LYS 46 HE2 -0.05 0.05 0.02 -0.04 2.99 2.97 1jr6A10 LYS 46 HE3 -0.05 0.02 0.03 -0.04 2.99 2.96 1jr6A10 LYS 47 H -0.07 0.03 -0.53 -0.55 8.42 7.30 1jr6A10 LYS 47 HA 0.01 0.11 0.44 -0.75 4.32 4.13 1jr6A10 LYS 47 HB2 -0.03 -0.01 0.04 -0.04 1.87 1.83 1jr6A10 LYS 47 HB3 0.06 0.08 0.06 -0.04 1.79 1.95 1jr6A10 LYS 47 HG2 0.31 -0.02 -0.04 -0.04 1.46 1.67 1jr6A10 LYS 47 HG3 0.21 0.02 -0.15 -0.04 1.46 1.50 1jr6A10 LYS 47 HD2 0.11 0.07 0.01 -0.04 1.69 1.84 1jr6A10 LYS 47 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.63 1jr6A10 LYS 47 HE2 -0.32 -0.03 -0.01 -0.04 2.99 2.59 1jr6A10 LYS 47 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 1jr6A10 CYS 48 H 0.02 0.24 -0.23 -0.55 8.50 7.98 1jr6A10 CYS 48 HA 0.11 0.06 0.35 -0.75 4.58 4.35 1jr6A10 CYS 48 HB2 0.10 0.14 0.12 -0.04 2.97 3.29 1jr6A10 CYS 48 HB3 0.23 0.02 0.07 -0.04 2.97 3.25 1jr6A10 ASP 49 H -0.01 0.33 -0.34 -0.55 8.40 7.83 1jr6A10 ASP 49 HA 0.09 0.05 0.43 -0.75 4.63 4.45 1jr6A10 ASP 49 HB2 -0.04 0.09 0.18 -0.04 2.71 2.90 1jr6A10 ASP 49 HB3 0.00 0.02 0.01 -0.04 2.70 2.70 1jr6A10 GLU 50 H 0.01 0.35 -0.08 -0.55 8.60 8.34 1jr6A10 GLU 50 HA 0.02 0.07 0.48 -0.75 4.29 4.10 1jr6A10 GLU 50 HB2 0.02 -0.00 0.15 -0.04 2.09 2.22 1jr6A10 GLU 50 HB3 0.02 0.01 0.05 -0.04 1.99 2.02 1jr6A10 GLU 50 HG2 -0.00 -0.09 0.05 -0.04 2.34 2.26 1jr6A10 GLU 50 HG3 -0.01 0.10 0.10 -0.04 2.34 2.49 1jr6A10 LEU 51 H 0.06 0.71 -0.00 -0.55 8.37 8.59 1jr6A10 LEU 51 HA 0.06 0.03 0.37 -0.75 4.35 4.05 1jr6A10 LEU 51 HB2 0.15 -0.04 0.09 -0.04 1.64 1.80 1jr6A10 LEU 51 HB3 0.10 -0.02 0.05 -0.04 1.64 1.73 1jr6A10 LEU 51 HG 0.17 -0.06 -0.10 -0.04 1.64 1.61 1jr6A10 LEU 51 HD13 -0.04 -0.01 -0.27 -0.04 0.93 0.58 1jr6A10 LEU 51 HD23 0.04 0.00 0.02 -0.04 0.89 0.91 1jr6A10 ALA 52 H 0.05 0.45 -0.38 -0.55 8.40 7.97 1jr6A10 ALA 52 HA 0.01 0.02 0.40 -0.75 4.34 4.01 1jr6A10 ALA 52 HB3 0.04 0.03 -0.07 -0.04 1.41 1.36 1jr6A10 ALA 53 H 0.03 0.45 -0.01 -0.55 8.40 8.32 1jr6A10 ALA 53 HA 0.01 0.03 0.44 -0.75 4.34 4.07 1jr6A10 ALA 53 HB3 0.01 0.03 0.16 -0.04 1.41 1.58 1jr6A10 LYS 54 H 0.02 0.50 -0.32 -0.55 8.42 8.06 1jr6A10 LYS 54 HA 0.01 -0.01 0.38 -0.75 4.32 3.95 1jr6A10 LYS 54 HB2 0.02 -0.00 0.11 -0.04 1.87 1.96 1jr6A10 LYS 54 HB3 0.02 0.12 0.15 -0.04 1.79 2.04 1jr6A10 LYS 54 HG2 0.01 -0.07 -0.11 -0.04 1.46 1.25 1jr6A10 LYS 54 HG3 0.02 -0.02 -0.00 -0.04 1.46 1.41 1jr6A10 LYS 54 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1jr6A10 LYS 54 HD3 0.01 0.16 -0.00 -0.04 1.68 1.80 1jr6A10 LYS 54 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.82 1jr6A10 LYS 54 HE3 -0.00 -0.06 -0.37 -0.04 2.99 2.52 1jr6A10 LEU 55 H 0.00 0.40 -0.26 -0.55 8.37 7.97 1jr6A10 LEU 55 HA -0.01 -0.07 0.39 -0.75 4.35 3.91 1jr6A10 LEU 55 HB2 -0.01 0.21 0.27 -0.04 1.64 2.08 1jr6A10 LEU 55 HB3 -0.00 0.05 -0.04 -0.04 1.64 1.61 1jr6A10 LEU 55 HG -0.02 -0.06 -0.07 -0.04 1.64 1.45 1jr6A10 LEU 55 HD13 -0.04 -0.02 -0.01 -0.04 0.93 0.82 1jr6A10 LEU 55 HD23 -0.05 0.03 -0.04 -0.04 0.89 0.79 1jr6A10 VAL 56 H 0.00 0.36 -0.20 -0.55 8.24 7.85 1jr6A10 VAL 56 HA 0.00 0.20 0.47 -0.75 4.13 4.05 1jr6A10 VAL 56 HB 0.00 0.24 0.23 -0.04 2.12 2.56 1jr6A10 VAL 56 HG13 0.00 -0.03 0.01 -0.04 0.97 0.91 1jr6A10 VAL 56 HG23 0.00 0.01 0.19 -0.04 0.95 1.11 1jr6A10 ALA 57 H 0.00 0.41 -0.34 -0.55 8.40 7.92 1jr6A10 ALA 57 HA 0.00 0.02 0.50 -0.75 4.34 4.11 1jr6A10 ALA 57 HB3 0.00 -0.01 0.12 -0.04 1.41 1.49 1jr6A10 LEU 58 H -0.00 0.40 -0.03 -0.55 8.37 8.19 1jr6A10 LEU 58 HA -0.00 0.01 0.45 -0.75 4.35 4.05 1jr6A10 LEU 58 HB2 -0.01 0.12 0.25 -0.04 1.64 1.96 1jr6A10 LEU 58 HB3 -0.01 -0.08 0.01 -0.04 1.64 1.51 1jr6A10 LEU 58 HG -0.01 -0.08 -0.05 -0.04 1.64 1.47 1jr6A10 LEU 58 HD13 -0.00 -0.01 0.00 -0.04 0.93 0.87 1jr6A10 LEU 58 HD23 0.00 0.05 -0.12 -0.04 0.89 0.78 1jr6A10 GLY 59 H -0.00 0.35 -0.31 -0.55 8.43 7.93 1jr6A10 GLY 59 HA2 0.00 0.04 0.23 -0.51 4.01 3.78 1jr6A10 GLY 59 HA3 0.00 0.12 0.85 -0.51 4.01 4.48 1jr6A10 ILE 60 H 0.00 0.43 0.16 -0.55 8.25 8.29 1jr6A10 ILE 60 HA 0.01 0.15 0.83 -0.75 4.18 4.42 1jr6A10 ILE 60 HB -0.00 -0.06 -0.01 -0.04 1.89 1.78 1jr6A10 ILE 60 HG12 0.00 0.02 -0.19 -0.04 1.49 1.28 1jr6A10 ILE 60 HG13 -0.01 -0.02 -0.26 -0.04 1.21 0.88 1jr6A10 ILE 60 HG23 0.02 0.01 -0.21 -0.04 0.93 0.71 1jr6A10 ILE 60 HD13 -0.03 -0.02 -0.15 -0.04 0.88 0.64 1jr6A10 ASN 61 H 0.02 0.46 0.27 -0.55 8.53 8.73 1jr6A10 ASN 61 HA 0.01 0.11 0.70 -0.75 4.76 4.83 1jr6A10 ASN 61 HB2 0.01 0.01 0.10 -0.04 2.88 2.95 1jr6A10 ASN 61 HB3 0.02 0.09 0.31 -0.04 2.79 3.17 1jr6A10 ASN 61 HD21 0.00 -0.01 -0.11 -0.04 7.03 6.88 1jr6A10 ASN 61 HD22 0.01 0.04 0.06 -0.04 7.74 7.80 1jr6A10 ALA 62 H 0.01 0.27 0.20 -0.55 8.40 8.33 1jr6A10 ALA 62 HA 0.01 0.38 1.20 -0.75 4.34 5.18 1jr6A10 ALA 62 HB3 -0.00 0.04 0.10 -0.04 1.41 1.51 1jr6A10 VAL 63 H 0.01 0.57 0.43 -0.55 8.24 8.71 1jr6A10 VAL 63 HA -0.01 0.20 0.90 -0.75 4.13 4.47 1jr6A10 VAL 63 HB 0.05 -0.08 0.05 -0.04 2.12 2.10 1jr6A10 VAL 63 HG13 -0.04 -0.05 -0.16 -0.04 0.97 0.68 1jr6A10 VAL 63 HG23 0.01 0.06 -0.46 -0.04 0.95 0.52 1jr6A10 ALA 64 H -0.02 0.21 0.13 -0.55 8.40 8.17 1jr6A10 ALA 64 HA 0.07 0.50 1.09 -0.75 4.34 5.24 1jr6A10 ALA 64 HB3 0.21 0.02 -0.01 -0.04 1.41 1.59 1jr6A10 TYR 65 H 0.12 0.35 0.06 -0.55 8.29 8.28 1jr6A10 TYR 65 HA -0.33 0.22 0.85 -0.75 4.56 4.55 1jr6A10 TYR 65 HB2 -0.05 0.04 -0.11 -0.04 3.06 2.91 1jr6A10 TYR 65 HB3 -0.05 -0.22 -0.02 -0.04 2.98 2.65 1jr6A10 TYR 65 HD2 -0.03 -0.06 -0.17 -0.04 7.15 6.86 1jr6A10 TYR 65 HE2 0.02 0.02 -0.09 -0.04 6.85 6.76 1jr6A10 TYR 66 H -0.50 0.36 0.13 -0.55 8.29 7.73 1jr6A10 TYR 66 HA 0.13 -0.12 0.62 -0.75 4.56 4.44 1jr6A10 TYR 66 HB2 0.05 -0.03 0.10 -0.04 3.06 3.14 1jr6A10 TYR 66 HB3 0.07 0.02 -0.10 -0.04 2.98 2.93 1jr6A10 TYR 66 HD2 0.03 0.14 -0.48 -0.04 7.15 6.80 1jr6A10 TYR 66 HE2 -0.01 0.09 -0.15 -0.04 6.85 6.73 1jr6A10 ARG 67 H 0.26 0.06 0.13 -0.55 8.46 8.35 1jr6A10 ARG 67 HA 0.14 0.03 0.42 -0.75 4.34 4.17 1jr6A10 ARG 67 HB2 0.12 -0.04 0.17 -0.04 1.90 2.10 1jr6A10 ARG 67 HB3 0.13 0.01 0.14 -0.04 1.80 2.04 1jr6A10 ARG 67 HG2 0.09 0.04 -0.04 -0.04 1.67 1.72 1jr6A10 ARG 67 HG3 0.07 0.02 0.05 -0.04 1.67 1.77 1jr6A10 ARG 67 HD2 0.06 -0.03 0.01 -0.04 3.22 3.21 1jr6A10 ARG 67 HD3 0.06 0.03 -0.07 -0.04 3.22 3.20 1jr6A10 GLY 68 H 0.10 0.10 0.25 -0.55 8.43 8.33 1jr6A10 GLY 68 HA2 0.06 0.03 0.36 -0.51 4.01 3.94 1jr6A10 GLY 68 HA3 0.10 0.07 0.54 -0.51 4.01 4.22 1jr6A10 LEU 69 H -0.01 0.08 0.13 -0.55 8.37 8.02 1jr6A10 LEU 69 HA -0.24 0.19 0.91 -0.75 4.35 4.47 1jr6A10 LEU 69 HB2 -0.78 0.05 -0.05 -0.04 1.64 0.82 1jr6A10 LEU 69 HB3 -0.59 -0.03 0.08 -0.04 1.64 1.06 1jr6A10 LEU 69 HG -1.15 0.03 0.30 -0.04 1.64 0.79 1jr6A10 LEU 69 HD13 -0.78 -0.05 -0.05 -0.04 0.93 -0.00 1jr6A10 LEU 69 HD23 -0.50 -0.01 0.13 -0.04 0.89 0.47 1jr6A10 ASP 70 H -0.26 0.14 0.14 -0.55 8.40 7.87 1jr6A10 ASP 70 HA -0.10 0.13 0.68 -0.75 4.63 4.58 1jr6A10 ASP 70 HB2 -0.12 -0.00 -0.00 -0.04 2.71 2.54 1jr6A10 ASP 70 HB3 -0.07 0.06 0.01 -0.04 2.70 2.65 1jr6A10 VAL 71 H -0.06 0.14 0.11 -0.55 8.24 7.88 1jr6A10 VAL 71 HA -0.03 -0.03 0.37 -0.75 4.13 3.69 1jr6A10 VAL 71 HB 0.01 0.08 0.02 -0.04 2.12 2.19 1jr6A10 VAL 71 HG13 0.08 0.01 0.06 -0.04 0.97 1.08 1jr6A10 VAL 71 HG23 -0.02 -0.01 0.11 -0.04 0.95 0.99 1jr6A10 SER 72 H -0.13 -0.06 0.26 -0.55 8.46 7.99 1jr6A10 SER 72 HA -0.06 0.21 0.78 -0.75 4.49 4.67 1jr6A10 SER 72 HB2 -0.14 -0.09 0.06 -0.04 3.95 3.73 1jr6A10 SER 72 HB3 -0.07 -0.01 -0.02 -0.04 3.93 3.79 1jr6A10 VAL 73 H 0.01 -0.11 0.10 -0.55 8.24 7.70 1jr6A10 VAL 73 HA 0.06 -0.02 0.25 -0.75 4.13 3.66 1jr6A10 VAL 73 HB 0.19 0.02 0.05 -0.04 2.12 2.34 1jr6A10 VAL 73 HG13 0.25 0.01 -0.16 -0.04 0.97 1.02 1jr6A10 VAL 73 HG23 0.28 -0.02 -0.04 -0.04 0.95 1.12 1jr6A10 ILE 74 H 0.03 0.08 0.01 -0.55 8.25 7.81 1jr6A10 ILE 74 HA -0.09 0.24 0.78 -0.75 4.18 4.36 1jr6A10 ILE 74 HB -0.03 -0.06 0.01 -0.04 1.89 1.77 1jr6A10 ILE 74 HG12 -0.01 0.11 -0.00 -0.04 1.49 1.54 1jr6A10 ILE 74 HG13 0.01 -0.08 0.16 -0.04 1.21 1.26 1jr6A10 ILE 74 HG23 -0.04 0.10 -0.30 -0.04 0.93 0.65 1jr6A10 ILE 74 HD13 -0.01 -0.01 0.00 -0.04 0.88 0.82 1jr6A10 PRO 75 HA 0.01 0.09 0.51 -0.51 4.44 4.54 1jr6A10 PRO 75 HB2 -0.08 0.10 0.23 -0.04 2.28 2.49 1jr6A10 PRO 75 HB3 -0.01 0.00 0.06 -0.04 2.02 2.03 1jr6A10 PRO 75 HG2 -0.13 0.07 0.01 -0.04 2.03 1.94 1jr6A10 PRO 75 HG3 -0.06 0.01 -0.05 -0.04 2.03 1.89 1jr6A10 PRO 75 HD2 -0.18 0.15 -0.02 -0.04 3.68 3.59 1jr6A10 PRO 75 HD3 -0.15 0.08 -0.28 -0.04 3.65 3.26 1jr6A10 THR 76 H -0.03 0.36 -0.50 -0.55 8.28 7.57 1jr6A10 THR 76 HA -0.03 0.20 0.66 -0.75 4.39 4.46 1jr6A10 THR 76 HB -0.03 -0.02 0.09 -0.04 4.32 4.32 1jr6A10 THR 76 HG23 -0.06 0.01 -0.20 -0.04 1.22 0.92 1jr6A10 ASN 77 H -0.01 0.08 0.03 -0.55 8.53 8.09 1jr6A10 ASN 77 HA -0.01 0.23 0.84 -0.75 4.76 5.06 1jr6A10 ASN 77 HB2 -0.00 0.05 0.01 -0.04 2.88 2.90 1jr6A10 ASN 77 HB3 -0.00 -0.15 0.13 -0.04 2.79 2.73 1jr6A10 ASN 77 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.97 1jr6A10 ASN 77 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.67 1jr6A10 GLY 78 H 0.00 0.09 0.09 -0.55 8.43 8.06 1jr6A10 GLY 78 HA2 0.00 0.08 0.35 -0.51 4.01 3.93 1jr6A10 GLY 78 HA3 0.01 -0.01 0.38 -0.51 4.01 3.88 1jr6A10 ASP 79 H 0.02 0.09 -0.02 -0.55 8.40 7.95 1jr6A10 ASP 79 HA 0.03 0.15 0.59 -0.75 4.63 4.65 1jr6A10 ASP 79 HB2 0.04 -0.09 0.17 -0.04 2.71 2.79 1jr6A10 ASP 79 HB3 0.08 0.19 0.12 -0.04 2.70 3.05 1jr6A10 VAL 80 H 0.05 0.19 0.04 -0.55 8.24 7.97 1jr6A10 VAL 80 HA 0.05 0.27 1.13 -0.75 4.13 4.82 1jr6A10 VAL 80 HB 0.03 -0.03 -0.02 -0.04 2.12 2.06 1jr6A10 VAL 80 HG13 0.07 -0.04 0.03 -0.04 0.97 0.99 1jr6A10 VAL 80 HG23 0.06 -0.09 -0.21 -0.04 0.95 0.67 1jr6A10 VAL 81 H 0.05 0.93 0.42 -0.55 8.24 9.09 1jr6A10 VAL 81 HA 0.08 0.04 1.21 -0.75 4.13 4.70 1jr6A10 VAL 81 HB -0.01 -0.04 0.00 -0.04 2.12 2.03 1jr6A10 VAL 81 HG13 0.14 -0.02 -0.11 -0.04 0.97 0.94 1jr6A10 VAL 81 HG23 0.00 -0.04 -0.03 -0.04 0.95 0.84 1jr6A10 VAL 82 H -0.08 0.63 0.41 -0.55 8.24 8.65 1jr6A10 VAL 82 HA 0.01 0.03 0.91 -0.75 4.13 4.33 1jr6A10 VAL 82 HB -0.17 -0.01 0.22 -0.04 2.12 2.13 1jr6A10 VAL 82 HG13 0.12 -0.03 -0.10 -0.04 0.97 0.92 1jr6A10 VAL 82 HG23 0.27 0.03 -0.10 -0.04 0.95 1.10 1jr6A10 VAL 83 H -0.02 0.92 0.43 -0.55 8.24 9.02 1jr6A10 VAL 83 HA -0.16 0.29 1.21 -0.75 4.13 4.72 1jr6A10 VAL 83 HB -0.02 -0.02 0.01 -0.04 2.12 2.04 1jr6A10 VAL 83 HG13 -0.08 0.01 -0.24 -0.04 0.97 0.62 1jr6A10 VAL 83 HG23 0.04 0.02 0.09 -0.04 0.95 1.06 1jr6A10 ALA 84 H -0.28 0.48 0.26 -0.55 8.40 8.31 1jr6A10 ALA 84 HA 0.08 0.18 1.08 -0.75 4.34 4.92 1jr6A10 ALA 84 HB3 -0.02 -0.05 0.02 -0.04 1.41 1.32 1jr6A10 THR 85 H 0.12 0.26 0.33 -0.55 8.28 8.44 1jr6A10 THR 85 HA 0.24 0.19 0.93 -0.75 4.39 4.99 1jr6A10 THR 85 HB 0.14 0.02 0.02 -0.04 4.32 4.46 1jr6A10 THR 85 HG23 0.15 -0.02 0.12 -0.04 1.22 1.42 1jr6A10 ASP 86 H 0.09 -0.10 0.17 -0.55 8.40 8.01 1jr6A10 ASP 86 HA 0.13 0.14 0.36 -0.75 4.63 4.51 1jr6A10 ASP 86 HB2 0.07 0.03 0.00 -0.04 2.71 2.77 1jr6A10 ASP 86 HB3 0.12 0.31 0.12 -0.04 2.70 3.21 1jr6A10 ALA 87 H 0.09 0.00 0.12 -0.55 8.40 8.07 1jr6A10 ALA 87 HA 0.02 0.12 0.23 -0.75 4.34 3.95 1jr6A10 ALA 87 HB3 0.22 0.02 -0.31 -0.04 1.41 1.30 1jr6A10 LEU 88 H -0.16 -0.15 -0.76 -0.55 8.37 6.75 1jr6A10 LEU 88 HA -0.99 0.07 0.28 -0.75 4.35 2.96 1jr6A10 LEU 88 HB2 -0.23 -0.12 -0.04 -0.04 1.64 1.21 1jr6A10 LEU 88 HB3 -0.20 -0.03 -0.08 -0.04 1.64 1.28 1jr6A10 LEU 88 HG -0.40 0.13 -0.08 -0.04 1.64 1.26 1jr6A10 LEU 88 HD13 -0.05 -0.00 -0.05 -0.04 0.93 0.78 1jr6A10 LEU 88 HD23 -0.10 -0.00 -0.08 -0.04 0.89 0.66 1jr6A10 MET 89 H -0.11 0.44 -0.20 -0.55 8.47 8.05 1jr6A10 MET 89 HA -0.05 -0.04 0.25 -0.75 4.52 3.93 1jr6A10 MET 89 HB2 -0.11 0.18 -0.60 -0.04 2.15 1.58 1jr6A10 MET 89 HB3 -0.06 -0.03 0.14 -0.04 2.03 2.04 1jr6A10 MET 89 HG2 -0.04 0.06 -0.09 -0.04 2.63 2.52 1jr6A10 MET 89 HG3 -0.02 -0.03 -0.07 -0.04 2.56 2.40 1jr6A10 MET 89 HE3 0.00 0.03 0.00 -0.04 2.10 2.09 1jr6A10 THR 90 H -0.13 -0.05 -0.30 -0.55 8.28 7.25 1jr6A10 THR 90 HA -0.26 -0.07 0.22 -0.75 4.39 3.53 1jr6A10 THR 90 HB -0.04 0.07 -0.01 -0.04 4.32 4.30 1jr6A10 THR 90 HG23 -0.05 0.05 -0.35 -0.04 1.22 0.83 1jr6A10 GLY 91 H -0.11 0.13 0.08 -0.55 8.43 7.99 1jr6A10 GLY 91 HA2 -0.02 0.00 0.43 -0.51 4.01 3.91 1jr6A10 GLY 91 HA3 -0.04 0.22 0.76 -0.51 4.01 4.45 1jr6A10 PHE 92 H -0.70 0.34 -0.39 -0.55 8.34 7.03 1jr6A10 PHE 92 HA -0.03 0.23 0.85 -0.75 4.62 4.92 1jr6A10 PHE 92 HB2 -0.04 0.02 0.10 -0.04 3.15 3.19 1jr6A10 PHE 92 HB3 -0.02 -0.00 -0.08 -0.04 3.06 2.92 1jr6A10 PHE 92 HD2 -0.04 0.01 -0.19 -0.04 7.28 7.03 1jr6A10 PHE 92 HE2 0.05 -0.03 -0.08 -0.04 7.38 7.28 1jr6A10 PHE 92 HZ 0.06 -0.12 -0.07 -0.04 7.32 7.15 1jr6A10 THR 93 H -0.48 -0.11 -0.29 -0.55 8.28 6.85 1jr6A10 THR 93 HA -0.13 0.09 0.31 -0.75 4.39 3.90 1jr6A10 THR 93 HB -0.25 -0.03 0.05 -0.04 4.32 4.04 1jr6A10 THR 93 HG23 -0.06 0.01 -0.10 -0.04 1.22 1.03 1jr6A10 GLY 94 H 0.19 0.09 0.07 -0.55 8.43 8.24 1jr6A10 GLY 94 HA2 0.08 0.13 0.46 -0.51 4.01 4.17 1jr6A10 GLY 94 HA3 -0.00 0.14 0.60 -0.51 4.01 4.24 1jr6A10 ASP 95 H -0.25 0.28 -0.74 -0.55 8.40 7.15 1jr6A10 ASP 95 HA -0.11 0.13 0.56 -0.75 4.63 4.46 1jr6A10 ASP 95 HB2 -0.17 -0.01 0.18 -0.04 2.71 2.68 1jr6A10 ASP 95 HB3 -0.13 0.04 0.09 -0.04 2.70 2.66 1jr6A10 PHE 96 H 0.04 0.60 -0.27 -0.55 8.34 8.15 1jr6A10 PHE 96 HA -0.08 0.22 0.88 -0.75 4.62 4.88 1jr6A10 PHE 96 HB2 0.02 0.05 -0.22 -0.04 3.15 2.96 1jr6A10 PHE 96 HB3 -0.01 -0.01 -0.00 -0.04 3.06 3.00 1jr6A10 PHE 96 HD2 -0.03 0.02 -0.30 -0.04 7.28 6.93 1jr6A10 PHE 96 HE2 -0.02 -0.04 -0.08 -0.04 7.38 7.21 1jr6A10 PHE 96 HZ 0.12 -0.04 -0.11 -0.04 7.32 7.24 1jr6A10 ASP 97 H -0.09 0.68 0.38 -0.55 8.40 8.83 1jr6A10 ASP 97 HA 0.05 0.07 0.57 -0.75 4.63 4.57 1jr6A10 ASP 97 HB2 -0.47 0.13 0.18 -0.04 2.71 2.51 1jr6A10 ASP 97 HB3 0.16 0.01 0.03 -0.04 2.70 2.86 1jr6A10 SER 98 H 0.18 0.15 0.17 -0.55 8.46 8.42 1jr6A10 SER 98 HA 0.13 0.15 0.78 -0.75 4.49 4.80 1jr6A10 SER 98 HB2 0.08 -0.05 0.04 -0.04 3.95 3.97 1jr6A10 SER 98 HB3 0.21 0.06 -0.44 -0.04 3.93 3.72 1jr6A10 VAL 99 H -0.02 0.61 0.40 -0.55 8.24 8.68 1jr6A10 VAL 99 HA -0.10 0.23 1.08 -0.75 4.13 4.58 1jr6A10 VAL 99 HB -0.26 -0.06 0.02 -0.04 2.12 1.79 1jr6A10 VAL 99 HG13 0.11 0.03 -0.00 -0.04 0.97 1.07 1jr6A10 VAL 99 HG23 0.14 -0.01 0.14 -0.04 0.95 1.19 1jr6A10 ILE 100 H -0.15 0.28 0.08 -0.55 8.25 7.91 1jr6A10 ILE 100 HA -0.18 0.22 0.87 -0.75 4.18 4.34 1jr6A10 ILE 100 HB -0.22 -0.07 0.12 -0.04 1.89 1.68 1jr6A10 ILE 100 HG12 -0.18 0.00 -0.13 -0.04 1.49 1.15 1jr6A10 ILE 100 HG13 -0.14 0.01 -0.15 -0.04 1.21 0.89 1jr6A10 ILE 100 HG23 -0.24 0.02 -0.13 -0.04 0.93 0.53 1jr6A10 ILE 100 HD13 -0.15 -0.01 -0.30 -0.04 0.88 0.38 1jr6A10 ASP 101 H -0.12 0.79 0.44 -0.55 8.40 8.96 1jr6A10 ASP 101 HA 0.18 0.20 1.06 -0.75 4.63 5.32 1jr6A10 ASP 101 HB2 -0.10 0.15 -0.06 -0.04 2.71 2.65 1jr6A10 ASP 101 HB3 0.24 -0.08 0.04 -0.04 2.70 2.86 1jr6A10 CYS 102 H 0.05 0.25 0.22 -0.55 8.50 8.47 1jr6A10 CYS 102 HA -0.18 0.21 0.76 -0.75 4.58 4.61 1jr6A10 CYS 102 HB2 -0.25 -0.00 0.14 -0.04 2.97 2.82 1jr6A10 CYS 102 HB3 -0.51 0.02 0.13 -0.04 2.97 2.58 1jr6A10 ASN 103 H 0.07 0.08 -0.14 -0.55 8.53 8.00 1jr6A10 ASN 103 HA 0.03 0.03 0.29 -0.75 4.76 4.35 1jr6A10 ASN 103 HB2 0.08 -0.07 -0.52 -0.04 2.88 2.33 1jr6A10 ASN 103 HB3 0.01 0.03 0.28 -0.04 2.79 3.07 1jr6A10 ASN 103 HD21 -0.08 0.02 0.12 -0.04 7.03 7.05 1jr6A10 ASN 103 HD22 -0.21 0.05 0.02 -0.04 7.74 7.56 1jr6A10 THR 104 H -0.01 0.00 -0.54 -0.55 8.28 7.18 1jr6A10 THR 104 HA -0.02 0.02 0.85 -0.75 4.39 4.49 1jr6A10 THR 104 HB -0.11 0.01 -0.33 -0.04 4.32 3.85 1jr6A10 THR 104 HG23 -0.04 0.01 -0.26 -0.04 1.22 0.90 1jr6A10 SER 105 H 0.02 0.56 0.01 -0.55 8.46 8.50 1jr6A10 SER 105 HA 0.13 0.10 0.83 -0.75 4.49 4.79 1jr6A10 SER 105 HB2 0.06 0.02 0.04 -0.04 3.95 4.04 1jr6A10 SER 105 HB3 0.03 -0.09 -0.02 -0.04 3.93 3.81 1jr6A10 ASP 106 H 0.20 0.18 0.25 -0.55 8.40 8.48 1jr6A10 ASP 106 HA 0.18 0.13 0.41 -0.75 4.63 4.59 1jr6A10 ASP 106 HB2 0.08 -0.08 -0.29 -0.04 2.71 2.38 1jr6A10 ASP 106 HB3 0.07 0.07 0.15 -0.04 2.70 2.94 1jr6A10 GLY 107 H 0.15 0.01 -0.82 -0.55 8.43 7.23 1jr6A10 GLY 107 HA2 -0.22 -0.05 0.20 -0.51 4.01 3.42 1jr6A10 GLY 107 HA3 0.04 0.15 0.60 -0.51 4.01 4.29 1jr6A10 LYS 108 H 0.04 0.33 -0.62 -0.55 8.42 7.62 1jr6A10 LYS 108 HA -0.01 0.09 0.48 -0.75 4.32 4.13 1jr6A10 LYS 108 HB2 0.02 0.02 0.02 -0.04 1.87 1.88 1jr6A10 LYS 108 HB3 0.00 0.02 0.07 -0.04 1.79 1.84 1jr6A10 LYS 108 HG2 0.03 0.09 -0.02 -0.04 1.46 1.52 1jr6A10 LYS 108 HG3 0.02 -0.05 0.01 -0.04 1.46 1.40 1jr6A10 LYS 108 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 1jr6A10 LYS 108 HD3 0.00 0.05 0.02 -0.04 1.68 1.70 1jr6A10 LYS 108 HE2 0.01 -0.11 -0.34 -0.04 2.99 2.51 1jr6A10 LYS 108 HE3 0.02 0.00 -0.02 -0.04 2.99 2.94 1jr6A10 PRO 109 HA -0.02 0.16 0.58 -0.51 4.44 4.65 1jr6A10 PRO 109 HB2 -0.02 0.08 0.07 -0.04 2.28 2.36 1jr6A10 PRO 109 HB3 -0.02 0.03 0.17 -0.04 2.02 2.16 1jr6A10 PRO 109 HG2 -0.01 -0.00 0.13 -0.04 2.03 2.11 1jr6A10 PRO 109 HG3 -0.01 0.03 0.12 -0.04 2.03 2.13 1jr6A10 PRO 109 HD2 -0.01 0.05 0.23 -0.04 3.68 3.92 1jr6A10 PRO 109 HD3 -0.01 0.17 0.22 -0.04 3.65 3.99 1jr6A10 GLN 110 H -0.02 0.46 0.14 -0.55 8.47 8.50 1jr6A10 GLN 110 HA -0.01 -0.05 0.29 -0.75 4.36 3.84 1jr6A10 GLN 110 HB2 -0.05 -0.06 -0.04 -0.04 2.15 1.96 1jr6A10 GLN 110 HB3 -0.02 -0.08 -0.27 -0.04 2.02 1.60 1jr6A10 GLN 110 HG2 -0.05 0.08 0.03 -0.04 2.40 2.42 1jr6A10 GLN 110 HG3 -0.07 0.05 -0.31 -0.04 2.39 2.03 1jr6A10 GLN 110 HE21 -0.07 -0.01 -0.17 -0.04 6.97 6.68 1jr6A10 GLN 110 HE22 -0.03 0.03 -0.05 -0.04 7.69 7.60 1jr6A10 ASP 111 H -0.03 0.02 0.16 -0.55 8.40 8.00 1jr6A10 ASP 111 HA -0.03 0.23 0.61 -0.75 4.63 4.68 1jr6A10 ASP 111 HB2 -0.03 -0.03 0.12 -0.04 2.71 2.74 1jr6A10 ASP 111 HB3 -0.02 0.13 0.11 -0.04 2.70 2.88 1jr6A10 ALA 112 H -0.04 0.19 0.14 -0.55 8.40 8.15 1jr6A10 ALA 112 HA -0.07 0.12 0.32 -0.75 4.34 3.96 1jr6A10 ALA 112 HB3 -0.05 0.01 0.05 -0.04 1.41 1.38 1jr6A10 VAL 113 H -0.05 0.10 -0.14 -0.55 8.24 7.60 1jr6A10 VAL 113 HA -0.07 0.12 0.43 -0.75 4.13 3.86 1jr6A10 VAL 113 HB -0.04 0.08 0.03 -0.04 2.12 2.15 1jr6A10 VAL 113 HG13 -0.04 0.01 0.00 -0.04 0.97 0.91 1jr6A10 VAL 113 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.78 1jr6A10 SER 114 H -0.06 0.07 -0.42 -0.55 8.46 7.51 1jr6A10 SER 114 HA -0.07 0.05 0.32 -0.75 4.49 4.03 1jr6A10 SER 114 HB2 -0.05 0.02 0.19 -0.04 3.95 4.07 1jr6A10 SER 114 HB3 -0.08 0.03 0.00 -0.04 3.93 3.84 1jr6A10 ARG 115 H -0.12 0.38 -0.20 -0.55 8.46 7.97 1jr6A10 ARG 115 HA -0.20 0.01 0.40 -0.75 4.34 3.80 1jr6A10 ARG 115 HB2 -0.28 0.04 0.01 -0.04 1.90 1.63 1jr6A10 ARG 115 HB3 -0.15 -0.05 0.04 -0.04 1.80 1.59 1jr6A10 ARG 115 HG2 -0.15 0.05 0.11 -0.04 1.67 1.65 1jr6A10 ARG 115 HG3 -0.20 0.04 -0.09 -0.04 1.67 1.37 1jr6A10 ARG 115 HD2 -0.11 -0.00 -0.11 -0.04 3.22 2.96 1jr6A10 ARG 115 HD3 -0.12 -0.03 0.01 -0.04 3.22 3.04 1jr6A10 THR 116 H -0.14 0.19 -0.35 -0.55 8.28 7.44 1jr6A10 THR 116 HA -0.21 0.09 0.37 -0.75 4.39 3.89 1jr6A10 THR 116 HB -0.09 0.04 0.27 -0.04 4.32 4.50 1jr6A10 THR 116 HG23 -0.09 -0.02 0.03 -0.04 1.22 1.11 1jr6A10 GLN 117 H -0.10 0.88 -0.02 -0.55 8.47 8.68 1jr6A10 GLN 117 HA -0.05 0.06 0.44 -0.75 4.36 4.06 1jr6A10 GLN 117 HB2 -0.05 -0.03 0.06 -0.04 2.15 2.08 1jr6A10 GLN 117 HB3 -0.07 0.01 0.02 -0.04 2.02 1.94 1jr6A10 GLN 117 HG2 -0.01 0.07 0.06 -0.04 2.40 2.47 1jr6A10 GLN 117 HG3 -0.02 -0.04 -0.01 -0.04 2.39 2.28 1jr6A10 GLN 117 HE21 0.02 0.04 -0.06 -0.04 6.97 6.92 1jr6A10 GLN 117 HE22 0.03 -0.08 -0.06 -0.04 7.69 7.54 1jr6A10 ARG 118 H -0.17 0.62 -0.12 -0.55 8.46 8.23 1jr6A10 ARG 118 HA -0.34 -0.01 0.35 -0.75 4.34 3.59 1jr6A10 ARG 118 HB2 -0.27 0.06 0.21 -0.04 1.90 1.86 1jr6A10 ARG 118 HB3 -0.36 -0.06 -0.07 -0.04 1.80 1.27 1jr6A10 ARG 118 HG2 -2.20 -0.05 -0.03 -0.04 1.67 -0.65 1jr6A10 ARG 118 HG3 -0.60 -0.01 -0.03 -0.04 1.67 0.99 1jr6A10 ARG 118 HD2 -0.22 -0.07 -0.10 -0.04 3.22 2.79 1jr6A10 ARG 118 HD3 -0.25 -0.07 -0.29 -0.04 3.22 2.56 1jr6A10 ARG 119 H -0.18 0.92 -0.02 -0.55 8.46 8.63 1jr6A10 ARG 119 HA 0.21 -0.07 0.34 -0.75 4.34 4.07 1jr6A10 ARG 119 HB2 -0.45 0.13 0.12 -0.04 1.90 1.66 1jr6A10 ARG 119 HB3 -0.35 0.06 0.02 -0.04 1.80 1.49 1jr6A10 ARG 119 HG2 -0.16 0.00 -0.07 -0.04 1.67 1.41 1jr6A10 ARG 119 HG3 -0.38 -0.07 0.01 -0.04 1.67 1.20 1jr6A10 ARG 119 HD2 -0.78 0.04 -0.08 -0.04 3.22 2.36 1jr6A10 ARG 119 HD3 -0.10 -0.01 -0.07 -0.04 3.22 3.00 1jr6A10 GLY 120 H -0.06 0.35 -0.43 -0.55 8.43 7.75 1jr6A10 GLY 120 HA2 0.06 0.01 0.34 -0.51 4.01 3.91 1jr6A10 GLY 120 HA3 0.01 0.00 0.32 -0.51 4.01 3.83 1jr6A10 ARG 121 H 0.16 0.48 0.40 -0.55 8.46 8.94 1jr6A10 ARG 121 HA 0.17 -0.01 0.70 -0.75 4.34 4.44 1jr6A10 ARG 121 HB2 0.24 0.31 -0.21 -0.04 1.90 2.20 1jr6A10 ARG 121 HB3 0.26 -0.10 -0.07 -0.04 1.80 1.86 1jr6A10 ARG 121 HG2 0.25 -0.14 -0.02 -0.04 1.67 1.72 1jr6A10 ARG 121 HG3 0.22 -0.14 0.14 -0.04 1.67 1.85 1jr6A10 ARG 121 HD2 0.19 0.28 -0.47 -0.04 3.22 3.17 1jr6A10 ARG 121 HD3 0.49 -0.18 -0.04 -0.04 3.22 3.45 1jr6A10 THR 122 H 0.20 0.25 0.24 -0.55 8.28 8.42 1jr6A10 THR 122 HA 0.16 0.29 0.86 -0.75 4.39 4.95 1jr6A10 THR 122 HB 0.18 -0.08 -0.15 -0.04 4.32 4.23 1jr6A10 THR 122 HG23 0.21 0.05 -0.02 -0.04 1.22 1.41 1jr6A10 GLY 123 H 0.08 0.28 0.19 -0.55 8.43 8.44 1jr6A10 GLY 123 HA2 0.06 0.14 0.14 -0.51 4.01 3.83 1jr6A10 GLY 123 HA3 0.08 0.13 0.93 -0.51 4.01 4.64 1jr6A10 ARG 124 H 0.04 0.17 0.07 -0.55 8.46 8.18 1jr6A10 ARG 124 HA 0.02 0.05 0.50 -0.75 4.34 4.16 1jr6A10 ARG 124 HB2 0.00 0.22 0.13 -0.04 1.90 2.22 1jr6A10 ARG 124 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.75 1jr6A10 ARG 124 HG2 0.00 -0.12 -0.08 -0.04 1.67 1.42 1jr6A10 ARG 124 HG3 0.01 -0.04 -0.07 -0.04 1.67 1.54 1jr6A10 ARG 124 HD2 0.05 -0.07 -0.54 -0.04 3.22 2.62 1jr6A10 ARG 124 HD3 0.06 0.36 -0.15 -0.04 3.22 3.46 1jr6A10 GLY 125 H 0.02 0.39 0.23 -0.55 8.43 8.52 1jr6A10 GLY 125 HA2 0.01 -0.03 0.31 -0.51 4.01 3.78 1jr6A10 GLY 125 HA3 0.00 0.15 0.74 -0.51 4.01 4.40 1jr6A10 LYS 126 H 0.02 0.32 -0.18 -0.55 8.42 8.03 1jr6A10 LYS 126 HA 0.02 0.05 0.37 -0.75 4.32 4.00 1jr6A10 LYS 126 HB2 0.02 0.03 0.07 -0.04 1.87 1.94 1jr6A10 LYS 126 HB3 0.01 0.23 -0.34 -0.04 1.79 1.65 1jr6A10 LYS 126 HG2 0.02 -0.19 -0.60 -0.04 1.46 0.65 1jr6A10 LYS 126 HG3 0.04 0.07 -0.55 -0.04 1.46 0.97 1jr6A10 LYS 126 HD2 0.02 0.02 -0.15 -0.04 1.69 1.53 1jr6A10 LYS 126 HD3 0.01 0.04 -0.26 -0.04 1.68 1.43 1jr6A10 LYS 126 HE2 0.04 -0.06 -0.13 -0.04 2.99 2.81 1jr6A10 LYS 126 HE3 0.03 0.01 -0.07 -0.04 2.99 2.92 1jr6A10 PRO 127 HA 0.03 0.24 0.84 -0.51 4.44 5.04 1jr6A10 PRO 127 HB2 0.02 0.03 0.17 -0.04 2.28 2.47 1jr6A10 PRO 127 HB3 0.01 -0.03 0.15 -0.04 2.02 2.11 1jr6A10 PRO 127 HG2 0.02 0.02 0.17 -0.04 2.03 2.21 1jr6A10 PRO 127 HG3 0.02 -0.01 0.11 -0.04 2.03 2.11 1jr6A10 PRO 127 HD2 0.03 0.11 0.17 -0.04 3.68 3.94 1jr6A10 PRO 127 HD3 0.02 0.08 0.22 -0.04 3.65 3.93 1jr6A10 GLY 128 H 0.06 0.17 0.03 -0.55 8.43 8.15 1jr6A10 GLY 128 HA2 0.09 0.19 0.45 -0.51 4.01 4.23 1jr6A10 GLY 128 HA3 0.12 -0.08 -0.19 -0.51 4.01 3.34 1jr6A10 ILE 129 H 0.13 0.27 0.29 -0.55 8.25 8.38 1jr6A10 ILE 129 HA 0.12 0.19 1.05 -0.75 4.18 4.79 1jr6A10 ILE 129 HB 0.10 0.11 0.24 -0.04 1.89 2.29 1jr6A10 ILE 129 HG12 0.06 -0.02 0.01 -0.04 1.49 1.51 1jr6A10 ILE 129 HG13 0.07 0.12 -0.32 -0.04 1.21 1.04 1jr6A10 ILE 129 HG23 0.06 -0.03 -0.16 -0.04 0.93 0.75 1jr6A10 ILE 129 HD13 0.05 -0.01 -0.03 -0.04 0.88 0.84 1jr6A10 TYR 130 H 0.23 0.98 0.34 -0.55 8.29 9.29 1jr6A10 TYR 130 HA 0.10 0.11 1.12 -0.75 4.56 5.14 1jr6A10 TYR 130 HB2 0.14 0.02 -0.17 -0.04 3.06 3.01 1jr6A10 TYR 130 HB3 0.17 -0.04 0.11 -0.04 2.98 3.18 1jr6A10 TYR 130 HD2 0.17 -0.00 -0.24 -0.04 7.15 7.04 1jr6A10 TYR 130 HE2 0.05 -0.03 -0.33 -0.04 6.85 6.50 1jr6A10 ARG 131 H -0.19 0.42 0.18 -0.55 8.46 8.31 1jr6A10 ARG 131 HA -0.04 0.26 0.90 -0.75 4.34 4.71 1jr6A10 ARG 131 HB2 -0.10 -0.08 0.12 -0.04 1.90 1.81 1jr6A10 ARG 131 HB3 -0.10 0.01 -0.08 -0.04 1.80 1.59 1jr6A10 ARG 131 HG2 -0.01 -0.01 -0.37 -0.04 1.67 1.23 1jr6A10 ARG 131 HG3 -0.06 0.01 -0.17 -0.04 1.67 1.41 1jr6A10 ARG 131 HD2 -0.07 -0.01 -0.11 -0.04 3.22 2.99 1jr6A10 ARG 131 HD3 -0.07 0.00 -0.21 -0.04 3.22 2.90 1jr6A10 PHE 132 H -0.50 0.53 0.35 -0.55 8.34 8.17 1jr6A10 PHE 132 HA 0.13 0.20 0.98 -0.75 4.62 5.18 1jr6A10 PHE 132 HB2 0.13 -0.10 0.02 -0.04 3.15 3.16 1jr6A10 PHE 132 HB3 0.36 -0.01 -0.07 -0.04 3.06 3.31 1jr6A10 PHE 132 HD2 0.12 -0.05 -0.40 -0.04 7.28 6.91 1jr6A10 PHE 132 HE2 0.05 -0.04 -0.24 -0.04 7.38 7.10 1jr6A10 PHE 132 HZ 0.03 -0.01 -0.14 -0.04 7.32 7.17 1jr6A10 VAL 133 H 0.20 0.08 0.11 -0.55 8.24 8.08 1jr6A10 VAL 133 HA 0.03 0.18 0.74 -0.75 4.13 4.33 1jr6A10 VAL 133 HB -0.01 -0.09 0.18 -0.04 2.12 2.16 1jr6A10 VAL 133 HG13 0.03 0.01 -0.04 -0.04 0.97 0.94 1jr6A10 VAL 133 HG23 -0.00 0.01 -0.08 -0.04 0.95 0.83 1jr6A10 ALA 134 H 0.23 -0.06 -0.06 -0.55 8.40 7.96 1jr6A10 ALA 134 HA 0.11 0.23 0.72 -0.75 4.34 4.64 1jr6A10 ALA 134 HB3 0.03 0.01 0.10 -0.04 1.41 1.51 1jr6A10 PRO 135 HA 0.07 0.12 0.41 -0.51 4.44 4.53 1jr6A10 PRO 135 HB2 0.09 0.04 0.21 -0.04 2.28 2.58 1jr6A10 PRO 135 HB3 0.28 0.04 0.05 -0.04 2.02 2.34 1jr6A10 PRO 135 HG2 0.07 -0.01 0.04 -0.04 2.03 2.08 1jr6A10 PRO 135 HG3 0.11 0.07 0.07 -0.04 2.03 2.23 1jr6A10 PRO 135 HD2 0.07 0.02 0.11 -0.04 3.68 3.84 1jr6A10 PRO 135 HD3 0.13 0.43 0.29 -0.04 3.65 4.46 1jr6A10 GLY 136 H -0.08 0.27 -0.70 -0.55 8.43 7.37 1jr6A10 GLY 136 HA2 -0.03 0.06 0.32 -0.51 4.01 3.85 1jr6A10 GLY 136 HA3 -0.07 -0.07 0.33 -0.51 4.01 3.70 1jr6A10 GLU 137 H -0.08 0.07 0.10 -0.55 8.60 8.14 1jr6A10 GLU 137 HA -0.07 -0.03 0.30 -0.75 4.29 3.74 1jr6A10 GLU 137 HB2 -0.16 -0.10 -0.35 -0.04 2.09 1.44 1jr6A10 GLU 137 HB3 -0.11 0.24 0.04 -0.04 1.99 2.11 1jr6A10 GLU 137 HG2 -0.09 0.03 0.03 -0.04 2.34 2.27 1jr6A10 GLU 137 HG3 -0.07 0.00 0.11 -0.04 2.34 2.34 1jr6A10 ARG 138 H -0.04 -0.07 -0.37 -0.55 8.46 7.43 1jr6A10 ARG 138 HA -0.02 0.22 0.33 -0.75 4.34 4.11 1jr6A10 ARG 138 HB2 -0.02 0.04 -0.04 -0.04 1.90 1.84 1jr6A10 ARG 138 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.72 1jr6A10 ARG 138 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 1jr6A10 ARG 138 HG3 -0.01 0.08 0.01 -0.04 1.67 1.71 1jr6A10 ARG 138 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.21 1jr6A10 ARG 138 HD3 -0.01 -0.05 0.00 -0.04 3.22 3.13