============================================================================= 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 0.900 103.185 -9.347 -10.406 -99.200 -91.000 PHE 23 1.000 100.860 7.119 -0.365 -99.200 -91.000 TYR 24 0.840 103.328 9.935 -2.669 -99.200 -91.000 HIS 38 0.900 98.704 -4.271 5.751 -99.200 -91.000 PHE 41 1.000 108.261 -0.799 -1.740 -99.200 -91.000 HIS 43 0.900 107.207 10.622 -3.969 -99.200 -91.000 TYR 65 0.840 115.487 0.960 7.354 -99.200 -91.000 TYR 66 0.840 114.066 8.241 6.254 -99.200 -91.000 PHE 92 1.000 114.564 -6.261 7.465 -99.200 -91.000 PHE 96 1.000 106.531 -6.555 5.147 -99.200 -91.000 TYR 130 0.840 102.342 -3.300 -5.691 -99.200 -91.000 PHE 132 1.000 97.819 0.236 -9.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jr6A12 GLY 1 H -0.01 0.00 0.13 -0.55 8.43 8.01 1jr6A12 GLY 1 HA2 -0.01 -0.04 0.13 -0.51 4.01 3.58 1jr6A12 GLY 1 HA3 -0.01 -0.05 0.19 -0.51 4.01 3.64 1jr6A12 SER 2 H -0.01 0.13 0.10 -0.55 8.46 8.13 1jr6A12 SER 2 HA -0.01 0.13 0.69 -0.75 4.49 4.54 1jr6A12 SER 2 HB2 -0.01 -0.04 0.04 -0.04 3.95 3.90 1jr6A12 SER 2 HB3 -0.01 0.00 0.10 -0.04 3.93 3.97 1jr6A12 VAL 3 H -0.01 0.17 0.10 -0.55 8.24 7.94 1jr6A12 VAL 3 HA -0.02 0.19 0.87 -0.75 4.13 4.42 1jr6A12 VAL 3 HB -0.02 0.06 -0.01 -0.04 2.12 2.11 1jr6A12 VAL 3 HG13 -0.01 0.04 -0.18 -0.04 0.97 0.77 1jr6A12 VAL 3 HG23 -0.01 -0.00 0.13 -0.04 0.95 1.03 1jr6A12 THR 4 H -0.02 0.20 0.04 -0.55 8.28 7.95 1jr6A12 THR 4 HA -0.01 0.04 0.63 -0.75 4.39 4.30 1jr6A12 THR 4 HB 0.02 0.12 -0.02 -0.04 4.32 4.40 1jr6A12 THR 4 HG23 -0.00 -0.03 -0.21 -0.04 1.22 0.93 1jr6A12 VAL 5 H -0.01 0.03 0.14 -0.55 8.24 7.86 1jr6A12 VAL 5 HA -0.05 0.06 0.44 -0.75 4.13 3.83 1jr6A12 VAL 5 HB -0.02 -0.03 0.10 -0.04 2.12 2.13 1jr6A12 VAL 5 HG13 0.01 -0.02 0.11 -0.04 0.97 1.03 1jr6A12 VAL 5 HG23 0.00 0.02 -0.07 -0.04 0.95 0.85 1jr6A12 PRO 6 HA -0.54 0.11 0.35 -0.51 4.44 3.85 1jr6A12 PRO 6 HB2 -0.14 -0.07 0.12 -0.04 2.28 2.15 1jr6A12 PRO 6 HB3 -0.15 0.04 0.11 -0.04 2.02 1.99 1jr6A12 PRO 6 HG2 -0.06 0.02 -0.02 -0.04 2.03 1.93 1jr6A12 PRO 6 HG3 -0.06 0.03 0.06 -0.04 2.03 2.02 1jr6A12 PRO 6 HD2 -0.06 0.05 0.18 -0.04 3.68 3.82 1jr6A12 PRO 6 HD3 -0.08 0.16 0.19 -0.04 3.65 3.89 1jr6A12 HIS 7 H -0.24 0.10 -0.02 -0.55 8.41 7.70 1jr6A12 HIS 7 HA -0.00 0.03 0.39 -0.75 4.63 4.29 1jr6A12 HIS 7 HB2 -0.01 -0.08 0.11 -0.04 3.26 3.24 1jr6A12 HIS 7 HB3 -0.02 0.19 0.22 -0.04 3.20 3.55 1jr6A12 HIS 7 HD2 0.04 0.05 0.01 -0.04 6.97 7.03 1jr6A12 HIS 7 HE1 -0.01 -0.07 -0.13 -0.04 7.75 7.50 1jr6A12 PRO 8 HA 0.08 0.15 0.45 -0.51 4.44 4.61 1jr6A12 PRO 8 HB2 0.03 0.07 0.01 -0.04 2.28 2.35 1jr6A12 PRO 8 HB3 0.03 0.01 0.11 -0.04 2.02 2.12 1jr6A12 PRO 8 HG2 0.03 0.07 0.02 -0.04 2.03 2.10 1jr6A12 PRO 8 HG3 0.01 0.04 0.05 -0.04 2.03 2.10 1jr6A12 PRO 8 HD2 0.04 0.13 0.15 -0.04 3.68 3.97 1jr6A12 PRO 8 HD3 0.00 0.06 0.13 -0.04 3.65 3.80 1jr6A12 ASN 9 H 0.07 0.02 -0.34 -0.55 8.53 7.74 1jr6A12 ASN 9 HA 0.04 0.05 0.39 -0.75 4.76 4.47 1jr6A12 ASN 9 HB2 0.04 0.00 0.04 -0.04 2.88 2.92 1jr6A12 ASN 9 HB3 0.02 0.10 0.11 -0.04 2.79 2.98 1jr6A12 ASN 9 HD21 0.03 0.05 -0.06 -0.04 7.03 7.01 1jr6A12 ASN 9 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.67 1jr6A12 ILE 10 H 0.07 0.14 -0.34 -0.55 8.25 7.58 1jr6A12 ILE 10 HA 0.04 0.27 0.85 -0.75 4.18 4.60 1jr6A12 ILE 10 HB -0.05 -0.01 0.01 -0.04 1.89 1.80 1jr6A12 ILE 10 HG12 -0.01 -0.02 -0.13 -0.04 1.49 1.30 1jr6A12 ILE 10 HG13 -0.02 -0.17 -0.13 -0.04 1.21 0.85 1jr6A12 ILE 10 HG23 0.04 0.00 -0.36 -0.04 0.93 0.57 1jr6A12 ILE 10 HD13 -0.15 -0.09 -0.01 -0.04 0.88 0.59 1jr6A12 GLU 11 H 0.07 0.96 0.37 -0.55 8.60 9.45 1jr6A12 GLU 11 HA 0.09 0.06 0.61 -0.75 4.29 4.31 1jr6A12 GLU 11 HB2 0.06 0.09 0.09 -0.04 2.09 2.29 1jr6A12 GLU 11 HB3 0.07 -0.11 0.14 -0.04 1.99 2.05 1jr6A12 GLU 11 HG2 0.05 -0.01 -0.12 -0.04 2.34 2.22 1jr6A12 GLU 11 HG3 0.06 -0.01 0.06 -0.04 2.34 2.42 1jr6A12 GLU 12 H 0.13 0.15 0.20 -0.55 8.60 8.53 1jr6A12 GLU 12 HA 0.24 0.13 0.78 -0.75 4.29 4.69 1jr6A12 GLU 12 HB2 0.17 -0.03 0.20 -0.04 2.09 2.40 1jr6A12 GLU 12 HB3 0.27 0.00 0.01 -0.04 1.99 2.23 1jr6A12 GLU 12 HG2 0.34 0.01 -0.01 -0.04 2.34 2.65 1jr6A12 GLU 12 HG3 0.24 0.10 -0.05 -0.04 2.34 2.60 1jr6A12 VAL 13 H 0.08 0.96 0.47 -0.55 8.24 9.20 1jr6A12 VAL 13 HA -0.02 0.15 0.89 -0.75 4.13 4.40 1jr6A12 VAL 13 HB -0.11 -0.07 -0.08 -0.04 2.12 1.82 1jr6A12 VAL 13 HG13 -0.09 0.01 -0.09 -0.04 0.97 0.76 1jr6A12 VAL 13 HG23 0.02 0.04 -0.28 -0.04 0.95 0.68 1jr6A12 ALA 14 H -0.16 0.16 0.11 -0.55 8.40 7.96 1jr6A12 ALA 14 HA -1.26 0.16 0.90 -0.75 4.34 3.39 1jr6A12 ALA 14 HB3 -0.09 0.02 0.08 -0.04 1.41 1.37 1jr6A12 LEU 15 H -0.71 0.46 0.25 -0.55 8.37 7.83 1jr6A12 LEU 15 HA -0.18 -0.06 0.32 -0.75 4.35 3.68 1jr6A12 LEU 15 HB2 -0.22 -0.03 -0.21 -0.04 1.64 1.14 1jr6A12 LEU 15 HB3 -0.09 0.04 -0.03 -0.04 1.64 1.52 1jr6A12 LEU 15 HG -0.05 0.06 -0.24 -0.04 1.64 1.36 1jr6A12 LEU 15 HD13 -0.15 -0.01 -0.15 -0.04 0.93 0.58 1jr6A12 LEU 15 HD23 0.11 -0.03 -0.31 -0.04 0.89 0.62 1jr6A12 SER 16 H -0.08 0.15 0.21 -0.55 8.46 8.20 1jr6A12 SER 16 HA -0.03 0.23 0.83 -0.75 4.49 4.77 1jr6A12 SER 16 HB2 -0.03 -0.04 0.06 -0.04 3.95 3.90 1jr6A12 SER 16 HB3 -0.06 0.17 -0.15 -0.04 3.93 3.85 1jr6A12 THR 17 H -0.01 0.21 0.11 -0.55 8.28 8.04 1jr6A12 THR 17 HA -0.00 -0.17 0.42 -0.75 4.39 3.88 1jr6A12 THR 17 HB 0.00 0.01 0.11 -0.04 4.32 4.40 1jr6A12 THR 17 HG23 0.01 0.01 0.08 -0.04 1.22 1.28 1jr6A12 THR 18 H -0.02 0.60 0.44 -0.55 8.28 8.75 1jr6A12 THR 18 HA -0.02 0.06 0.67 -0.75 4.39 4.34 1jr6A12 THR 18 HB -0.04 0.03 0.10 -0.04 4.32 4.37 1jr6A12 THR 18 HG23 -0.03 -0.03 -0.05 -0.04 1.22 1.07 1jr6A12 GLY 19 H -0.02 0.24 0.06 -0.55 8.43 8.16 1jr6A12 GLY 19 HA2 -0.03 -0.08 0.25 -0.51 4.01 3.64 1jr6A12 GLY 19 HA3 -0.04 0.21 0.01 -0.51 4.01 3.68 1jr6A12 GLU 20 H -0.04 0.09 0.15 -0.55 8.60 8.26 1jr6A12 GLU 20 HA -0.01 0.21 0.80 -0.75 4.29 4.53 1jr6A12 GLU 20 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.09 1jr6A12 GLU 20 HB3 -0.01 0.06 0.07 -0.04 1.99 2.06 1jr6A12 GLU 20 HG2 -0.02 -0.20 -0.15 -0.04 2.34 1.93 1jr6A12 GLU 20 HG3 -0.02 0.06 -0.00 -0.04 2.34 2.34 1jr6A12 ILE 21 H -0.04 0.13 0.03 -0.55 8.25 7.82 1jr6A12 ILE 21 HA -0.00 0.22 0.75 -0.75 4.18 4.40 1jr6A12 ILE 21 HB -0.03 -0.01 0.00 -0.04 1.89 1.81 1jr6A12 ILE 21 HG12 -0.00 -0.03 -0.29 -0.04 1.49 1.13 1jr6A12 ILE 21 HG13 0.01 0.06 -0.07 -0.04 1.21 1.17 1jr6A12 ILE 21 HG23 -0.09 -0.05 0.11 -0.04 0.93 0.86 1jr6A12 ILE 21 HD13 -0.05 -0.01 -0.05 -0.04 0.88 0.73 1jr6A12 PRO 22 HA 0.03 0.01 0.33 -0.51 4.44 4.30 1jr6A12 PRO 22 HB2 0.00 0.02 -0.05 -0.04 2.28 2.22 1jr6A12 PRO 22 HB3 0.01 0.03 0.00 -0.04 2.02 2.02 1jr6A12 PRO 22 HG2 0.01 -0.03 0.09 -0.04 2.03 2.05 1jr6A12 PRO 22 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 1jr6A12 PRO 22 HD2 0.01 0.04 0.26 -0.04 3.68 3.94 1jr6A12 PRO 22 HD3 0.00 0.37 0.13 -0.04 3.65 4.11 1jr6A12 PHE 23 H 0.10 0.74 0.36 -0.55 8.34 8.99 1jr6A12 PHE 23 HA -0.29 0.15 0.79 -0.75 4.62 4.52 1jr6A12 PHE 23 HB2 -0.11 -0.00 -0.13 -0.04 3.15 2.87 1jr6A12 PHE 23 HB3 -0.09 -0.00 -0.12 -0.04 3.06 2.81 1jr6A12 PHE 23 HD2 -0.12 0.11 -0.08 -0.04 7.28 7.15 1jr6A12 PHE 23 HE2 0.01 -0.00 -0.21 -0.04 7.38 7.14 1jr6A12 PHE 23 HZ 0.11 0.08 -0.13 -0.04 7.32 7.34 1jr6A12 TYR 24 H -1.42 0.13 0.05 -0.55 8.29 6.50 1jr6A12 TYR 24 HA -0.18 0.05 0.34 -0.75 4.56 4.02 1jr6A12 TYR 24 HB2 -0.25 -0.00 0.20 -0.04 3.06 2.97 1jr6A12 TYR 24 HB3 -0.19 0.07 0.11 -0.04 2.98 2.93 1jr6A12 TYR 24 HD2 -0.46 0.05 0.03 -0.04 7.15 6.73 1jr6A12 TYR 24 HE2 -0.20 0.02 0.03 -0.04 6.85 6.66 1jr6A12 GLY 25 H 0.02 0.39 0.38 -0.55 8.43 8.68 1jr6A12 GLY 25 HA2 0.03 -0.01 0.30 -0.51 4.01 3.83 1jr6A12 GLY 25 HA3 0.05 0.07 0.39 -0.51 4.01 4.02 1jr6A12 LYS 26 H 0.09 0.03 -1.15 -0.55 8.42 6.83 1jr6A12 LYS 26 HA 0.04 0.18 0.57 -0.75 4.32 4.36 1jr6A12 LYS 26 HB2 0.18 -0.14 -0.33 -0.04 1.87 1.54 1jr6A12 LYS 26 HB3 0.04 0.03 -0.39 -0.04 1.79 1.43 1jr6A12 LYS 26 HG2 0.09 0.03 -0.76 -0.04 1.46 0.78 1jr6A12 LYS 26 HG3 0.09 -0.02 -0.24 -0.04 1.46 1.24 1jr6A12 LYS 26 HD2 0.01 0.31 -0.24 -0.04 1.69 1.72 1jr6A12 LYS 26 HD3 0.03 -0.06 -0.14 -0.04 1.68 1.46 1jr6A12 LYS 26 HE2 0.03 -0.07 -0.05 -0.04 2.99 2.86 1jr6A12 LYS 26 HE3 0.05 -0.06 -0.23 -0.04 2.99 2.71 1jr6A12 ALA 27 H 0.01 0.28 -0.19 -0.55 8.40 7.96 1jr6A12 ALA 27 HA 0.02 0.11 0.72 -0.75 4.34 4.44 1jr6A12 ALA 27 HB3 -0.00 -0.02 -0.24 -0.04 1.41 1.11 1jr6A12 ILE 28 H -0.03 0.42 0.00 -0.55 8.25 8.08 1jr6A12 ILE 28 HA -0.13 0.09 0.38 -0.75 4.18 3.77 1jr6A12 ILE 28 HB -0.18 0.15 0.10 -0.04 1.89 1.91 1jr6A12 ILE 28 HG12 -0.33 0.03 -0.12 -0.04 1.49 1.03 1jr6A12 ILE 28 HG13 -0.42 -0.05 -0.17 -0.04 1.21 0.54 1jr6A12 ILE 28 HG23 -0.19 -0.03 -0.27 -0.04 0.93 0.40 1jr6A12 ILE 28 HD13 -0.98 -0.01 -0.13 -0.04 0.88 -0.29 1jr6A12 PRO 29 HA -0.06 -0.17 0.68 -0.51 4.44 4.39 1jr6A12 PRO 29 HB2 -0.06 -0.15 0.06 -0.04 2.28 2.10 1jr6A12 PRO 29 HB3 -0.05 0.14 0.03 -0.04 2.02 2.10 1jr6A12 PRO 29 HG2 -0.08 -0.11 0.14 -0.04 2.03 1.93 1jr6A12 PRO 29 HG3 -0.06 0.06 0.14 -0.04 2.03 2.12 1jr6A12 PRO 29 HD2 -0.11 -0.08 0.27 -0.04 3.68 3.72 1jr6A12 PRO 29 HD3 -0.07 0.59 0.53 -0.04 3.65 4.66 1jr6A12 LEU 30 H -0.06 0.11 0.26 -0.55 8.37 8.14 1jr6A12 LEU 30 HA -0.10 0.07 0.33 -0.75 4.35 3.90 1jr6A12 LEU 30 HB2 -0.05 0.01 0.11 -0.04 1.64 1.67 1jr6A12 LEU 30 HB3 -0.06 0.05 0.03 -0.04 1.64 1.62 1jr6A12 LEU 30 HG -0.04 -0.11 0.13 -0.04 1.64 1.58 1jr6A12 LEU 30 HD13 -0.03 0.03 -0.02 -0.04 0.93 0.87 1jr6A12 LEU 30 HD23 -0.06 0.02 -0.01 -0.04 0.89 0.80 1jr6A12 GLU 31 H -0.07 0.01 -0.61 -0.55 8.60 7.38 1jr6A12 GLU 31 HA -0.06 0.12 0.29 -0.75 4.29 3.89 1jr6A12 GLU 31 HB2 -0.04 0.06 0.03 -0.04 2.09 2.11 1jr6A12 GLU 31 HB3 -0.04 -0.06 0.03 -0.04 1.99 1.88 1jr6A12 GLU 31 HG2 -0.07 -0.07 -0.12 -0.04 2.34 2.04 1jr6A12 GLU 31 HG3 -0.05 0.07 -0.29 -0.04 2.34 2.03 1jr6A12 VAL 32 H -0.13 0.45 -0.56 -0.55 8.24 7.45 1jr6A12 VAL 32 HA -0.13 0.14 0.53 -0.75 4.13 3.92 1jr6A12 VAL 32 HB -0.11 -0.06 -0.07 -0.04 2.12 1.84 1jr6A12 VAL 32 HG13 -0.09 -0.03 -0.08 -0.04 0.97 0.73 1jr6A12 VAL 32 HG23 -0.17 -0.08 -0.12 -0.04 0.95 0.55 1jr6A12 ILE 33 H -0.26 0.14 -0.12 -0.55 8.25 7.46 1jr6A12 ILE 33 HA -1.01 0.16 0.72 -0.75 4.18 3.30 1jr6A12 ILE 33 HB -0.10 -0.03 -0.03 -0.04 1.89 1.69 1jr6A12 ILE 33 HG12 -0.16 -0.04 -0.02 -0.04 1.49 1.23 1jr6A12 ILE 33 HG13 -0.13 0.10 -0.17 -0.04 1.21 0.98 1jr6A12 ILE 33 HG23 -0.17 0.01 -0.37 -0.04 0.93 0.35 1jr6A12 ILE 33 HD13 -0.09 -0.02 -0.10 -0.04 0.88 0.63 1jr6A12 LYS 34 H -0.20 0.72 0.15 -0.55 8.42 8.54 1jr6A12 LYS 34 HA -0.02 0.09 0.70 -0.75 4.32 4.33 1jr6A12 LYS 34 HB2 -0.05 -0.08 -0.02 -0.04 1.87 1.68 1jr6A12 LYS 34 HB3 -0.07 0.10 -0.07 -0.04 1.79 1.71 1jr6A12 LYS 34 HG2 -0.02 -0.02 -0.12 -0.04 1.46 1.25 1jr6A12 LYS 34 HG3 -0.02 0.04 -0.29 -0.04 1.46 1.15 1jr6A12 LYS 34 HD2 -0.01 -0.02 0.09 -0.04 1.69 1.71 1jr6A12 LYS 34 HD3 -0.01 0.07 -0.15 -0.04 1.68 1.54 1jr6A12 LYS 34 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.95 1jr6A12 LYS 34 HE3 0.00 -0.01 0.10 -0.04 2.99 3.04 1jr6A12 GLY 35 H 0.02 0.14 0.14 -0.55 8.43 8.18 1jr6A12 GLY 35 HA2 0.02 -0.03 0.31 -0.51 4.01 3.81 1jr6A12 GLY 35 HA3 0.04 0.22 0.72 -0.51 4.01 4.47 1jr6A12 GLY 36 H 0.15 0.21 -0.25 -0.55 8.43 7.99 1jr6A12 GLY 36 HA2 0.00 0.03 0.30 -0.51 4.01 3.84 1jr6A12 GLY 36 HA3 0.03 0.08 0.28 -0.51 4.01 3.89 1jr6A12 ARG 37 H -0.23 0.14 0.16 -0.55 8.46 7.97 1jr6A12 ARG 37 HA -0.08 0.46 0.94 -0.75 4.34 4.91 1jr6A12 ARG 37 HB2 -0.35 -0.01 0.32 -0.04 1.90 1.82 1jr6A12 ARG 37 HB3 -0.53 -0.00 0.18 -0.04 1.80 1.41 1jr6A12 ARG 37 HG2 -0.21 0.02 0.14 -0.04 1.67 1.57 1jr6A12 ARG 37 HG3 -0.13 -0.14 -0.04 -0.04 1.67 1.31 1jr6A12 ARG 37 HD2 -0.15 -0.06 -0.01 -0.04 3.22 2.96 1jr6A12 ARG 37 HD3 -0.28 0.16 0.11 -0.04 3.22 3.17 1jr6A12 HIS 38 H 0.12 0.38 0.45 -0.55 8.41 8.82 1jr6A12 HIS 38 HA 0.20 0.11 1.08 -0.75 4.63 5.27 1jr6A12 HIS 38 HB2 0.02 -0.06 0.11 -0.04 3.26 3.30 1jr6A12 HIS 38 HB3 0.04 0.01 -0.00 -0.04 3.20 3.20 1jr6A12 HIS 38 HD2 -0.01 0.37 -0.59 -0.04 6.97 6.70 1jr6A12 HIS 38 HE1 0.01 -0.02 -0.24 -0.04 7.75 7.46 1jr6A12 LEU 39 H 0.19 0.51 0.38 -0.55 8.37 8.90 1jr6A12 LEU 39 HA 0.03 0.28 1.13 -0.75 4.35 5.04 1jr6A12 LEU 39 HB2 -0.77 -0.04 0.07 -0.04 1.64 0.85 1jr6A12 LEU 39 HB3 -0.38 0.00 0.26 -0.04 1.64 1.48 1jr6A12 LEU 39 HG -0.78 0.03 -0.27 -0.04 1.64 0.58 1jr6A12 LEU 39 HD13 -0.27 -0.00 0.05 -0.04 0.93 0.66 1jr6A12 LEU 39 HD23 -0.73 -0.01 -0.02 -0.04 0.89 0.09 1jr6A12 ILE 40 H -0.03 0.79 0.35 -0.55 8.25 8.81 1jr6A12 ILE 40 HA 0.01 0.19 0.97 -0.75 4.18 4.60 1jr6A12 ILE 40 HB 0.04 -0.13 0.13 -0.04 1.89 1.89 1jr6A12 ILE 40 HG12 -0.05 -0.01 -0.16 -0.04 1.49 1.22 1jr6A12 ILE 40 HG13 0.02 0.04 -0.25 -0.04 1.21 0.98 1jr6A12 ILE 40 HG23 -0.01 0.03 -0.09 -0.04 0.93 0.82 1jr6A12 ILE 40 HD13 -0.06 -0.00 -0.14 -0.04 0.88 0.63 1jr6A12 PHE 41 H 0.25 0.91 0.45 -0.55 8.34 9.40 1jr6A12 PHE 41 HA 0.13 0.48 0.92 -0.75 4.62 5.40 1jr6A12 PHE 41 HB2 0.17 -0.01 0.25 -0.04 3.15 3.52 1jr6A12 PHE 41 HB3 0.14 -0.16 0.07 -0.04 3.06 3.07 1jr6A12 PHE 41 HD2 0.12 -0.00 0.05 -0.04 7.28 7.41 1jr6A12 PHE 41 HE2 -0.04 0.20 -0.01 -0.04 7.38 7.49 1jr6A12 PHE 41 HZ -0.09 0.03 -0.04 -0.04 7.32 7.18 1jr6A12 CYS 42 H 0.33 0.31 -0.07 -0.55 8.50 8.52 1jr6A12 CYS 42 HA 0.36 0.18 0.87 -0.75 4.58 5.23 1jr6A12 CYS 42 HB2 0.26 0.05 -0.13 -0.04 2.97 3.11 1jr6A12 CYS 42 HB3 0.28 -0.15 -0.03 -0.04 2.97 3.03 1jr6A12 HIS 43 H 0.32 0.18 0.17 -0.55 8.41 8.54 1jr6A12 HIS 43 HA 0.05 0.18 0.92 -0.75 4.63 5.02 1jr6A12 HIS 43 HB2 -0.07 -0.38 0.34 -0.04 3.26 3.10 1jr6A12 HIS 43 HB3 -0.09 0.27 0.16 -0.04 3.20 3.50 1jr6A12 HIS 43 HD2 -0.27 -0.05 -0.12 -0.04 6.97 6.49 1jr6A12 HIS 43 HE1 0.14 0.02 -0.05 -0.04 7.75 7.82 1jr6A12 SER 44 H 0.34 0.11 -0.04 -0.55 8.46 8.32 1jr6A12 SER 44 HA -0.05 0.23 0.89 -0.75 4.49 4.80 1jr6A12 SER 44 HB2 0.02 -0.11 0.02 -0.04 3.95 3.84 1jr6A12 SER 44 HB3 -0.16 0.18 -0.08 -0.04 3.93 3.83 1jr6A12 LYS 45 H -0.09 0.26 0.14 -0.55 8.42 8.18 1jr6A12 LYS 45 HA -0.32 0.11 0.43 -0.75 4.32 3.78 1jr6A12 LYS 45 HB2 -0.27 0.03 0.10 -0.04 1.87 1.69 1jr6A12 LYS 45 HB3 -0.23 -0.00 0.14 -0.04 1.79 1.66 1jr6A12 LYS 45 HG2 -0.58 0.03 -0.19 -0.04 1.46 0.68 1jr6A12 LYS 45 HG3 -1.96 -0.02 -0.02 -0.04 1.46 -0.58 1jr6A12 LYS 45 HD2 -0.38 0.11 -0.06 -0.04 1.69 1.32 1jr6A12 LYS 45 HD3 -0.22 -0.04 0.01 -0.04 1.68 1.38 1jr6A12 LYS 45 HE2 -0.12 -0.04 -0.02 -0.04 2.99 2.76 1jr6A12 LYS 45 HE3 -0.19 -0.01 -0.05 -0.04 2.99 2.70 1jr6A12 LYS 46 H -0.09 0.10 -0.02 -0.55 8.42 7.85 1jr6A12 LYS 46 HA -0.06 0.14 0.38 -0.75 4.32 4.03 1jr6A12 LYS 46 HB2 -0.02 -0.06 0.06 -0.04 1.87 1.81 1jr6A12 LYS 46 HB3 -0.02 0.10 0.02 -0.04 1.79 1.85 1jr6A12 LYS 46 HG2 -0.04 0.10 0.04 -0.04 1.46 1.52 1jr6A12 LYS 46 HG3 -0.08 -0.01 0.04 -0.04 1.46 1.37 1jr6A12 LYS 46 HD2 -0.07 -0.13 0.10 -0.04 1.69 1.54 1jr6A12 LYS 46 HD3 -0.04 0.02 0.05 -0.04 1.68 1.66 1jr6A12 LYS 46 HE2 -0.04 0.04 0.02 -0.04 2.99 2.97 1jr6A12 LYS 46 HE3 -0.05 0.02 0.03 -0.04 2.99 2.95 1jr6A12 LYS 47 H 0.03 0.01 -0.45 -0.55 8.42 7.45 1jr6A12 LYS 47 HA 0.04 0.12 0.42 -0.75 4.32 4.16 1jr6A12 LYS 47 HB2 0.12 0.02 0.03 -0.04 1.87 2.00 1jr6A12 LYS 47 HB3 0.17 0.02 0.06 -0.04 1.79 2.00 1jr6A12 LYS 47 HG2 0.07 -0.04 -0.07 -0.04 1.46 1.37 1jr6A12 LYS 47 HG3 0.06 -0.02 -0.08 -0.04 1.46 1.38 1jr6A12 LYS 47 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.62 1jr6A12 LYS 47 HD3 -0.39 0.03 -0.04 -0.04 1.68 1.24 1jr6A12 LYS 47 HE2 -0.06 0.14 -0.03 -0.04 2.99 2.99 1jr6A12 LYS 47 HE3 0.01 -0.10 0.05 -0.04 2.99 2.91 1jr6A12 CYS 48 H 0.07 0.27 -0.29 -0.55 8.50 8.00 1jr6A12 CYS 48 HA 0.17 0.04 0.34 -0.75 4.58 4.37 1jr6A12 CYS 48 HB2 0.07 0.15 0.20 -0.04 2.97 3.34 1jr6A12 CYS 48 HB3 0.40 -0.01 -0.02 -0.04 2.97 3.29 1jr6A12 ASP 49 H 0.06 0.31 -0.44 -0.55 8.40 7.78 1jr6A12 ASP 49 HA 0.15 0.05 0.45 -0.75 4.63 4.52 1jr6A12 ASP 49 HB2 0.03 0.11 0.18 -0.04 2.71 3.00 1jr6A12 ASP 49 HB3 0.05 0.02 0.01 -0.04 2.70 2.74 1jr6A12 GLU 50 H 0.05 0.33 -0.06 -0.55 8.60 8.37 1jr6A12 GLU 50 HA 0.04 0.06 0.47 -0.75 4.29 4.10 1jr6A12 GLU 50 HB2 0.03 0.02 0.14 -0.04 2.09 2.24 1jr6A12 GLU 50 HB3 0.03 0.02 0.05 -0.04 1.99 2.04 1jr6A12 GLU 50 HG2 0.03 -0.05 0.03 -0.04 2.34 2.31 1jr6A12 GLU 50 HG3 0.03 0.21 0.14 -0.04 2.34 2.67 1jr6A12 LEU 51 H 0.07 0.71 -0.03 -0.55 8.37 8.56 1jr6A12 LEU 51 HA 0.06 0.03 0.32 -0.75 4.35 4.00 1jr6A12 LEU 51 HB2 0.11 0.13 0.07 -0.04 1.64 1.90 1jr6A12 LEU 51 HB3 0.11 0.01 0.00 -0.04 1.64 1.73 1jr6A12 LEU 51 HG 0.22 -0.07 -0.11 -0.04 1.64 1.64 1jr6A12 LEU 51 HD13 0.04 0.00 -0.19 -0.04 0.93 0.74 1jr6A12 LEU 51 HD23 0.13 -0.01 -0.04 -0.04 0.89 0.94 1jr6A12 ALA 52 H 0.09 0.39 -0.40 -0.55 8.40 7.92 1jr6A12 ALA 52 HA 0.05 0.01 0.36 -0.75 4.34 4.01 1jr6A12 ALA 52 HB3 0.09 0.07 -0.16 -0.04 1.41 1.37 1jr6A12 ALA 53 H 0.06 0.45 0.01 -0.55 8.40 8.37 1jr6A12 ALA 53 HA 0.03 0.05 0.46 -0.75 4.34 4.12 1jr6A12 ALA 53 HB3 0.04 -0.00 0.16 -0.04 1.41 1.57 1jr6A12 LYS 54 H 0.03 0.70 -0.14 -0.55 8.42 8.46 1jr6A12 LYS 54 HA 0.02 -0.01 0.39 -0.75 4.32 3.95 1jr6A12 LYS 54 HB2 0.02 0.02 0.11 -0.04 1.87 1.98 1jr6A12 LYS 54 HB3 0.02 0.04 0.11 -0.04 1.79 1.93 1jr6A12 LYS 54 HG2 0.01 -0.05 -0.04 -0.04 1.46 1.34 1jr6A12 LYS 54 HG3 0.01 -0.03 0.00 -0.04 1.46 1.40 1jr6A12 LYS 54 HD2 0.02 0.02 -0.05 -0.04 1.69 1.63 1jr6A12 LYS 54 HD3 0.00 -0.05 -0.15 -0.04 1.68 1.44 1jr6A12 LYS 54 HE2 0.00 -0.00 0.05 -0.04 2.99 3.00 1jr6A12 LYS 54 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.95 1jr6A12 LEU 55 H 0.02 0.43 -0.30 -0.55 8.37 7.97 1jr6A12 LEU 55 HA -0.00 -0.08 0.39 -0.75 4.35 3.91 1jr6A12 LEU 55 HB2 0.02 0.26 0.29 -0.04 1.64 2.16 1jr6A12 LEU 55 HB3 0.01 0.07 -0.03 -0.04 1.64 1.65 1jr6A12 LEU 55 HG -0.01 -0.07 -0.05 -0.04 1.64 1.47 1jr6A12 LEU 55 HD13 -0.02 -0.02 -0.00 -0.04 0.93 0.84 1jr6A12 LEU 55 HD23 -0.00 0.04 -0.04 -0.04 0.89 0.84 1jr6A12 VAL 56 H 0.02 0.40 -0.20 -0.55 8.24 7.91 1jr6A12 VAL 56 HA 0.01 0.19 0.46 -0.75 4.13 4.03 1jr6A12 VAL 56 HB 0.02 0.28 0.25 -0.04 2.12 2.62 1jr6A12 VAL 56 HG13 0.01 -0.04 0.03 -0.04 0.97 0.93 1jr6A12 VAL 56 HG23 0.02 0.03 0.22 -0.04 0.95 1.17 1jr6A12 ALA 57 H 0.01 0.41 -0.42 -0.55 8.40 7.85 1jr6A12 ALA 57 HA 0.00 0.01 0.50 -0.75 4.34 4.10 1jr6A12 ALA 57 HB3 0.01 -0.00 0.13 -0.04 1.41 1.50 1jr6A12 LEU 58 H -0.00 0.39 -0.02 -0.55 8.37 8.19 1jr6A12 LEU 58 HA -0.01 0.00 0.46 -0.75 4.35 4.05 1jr6A12 LEU 58 HB2 -0.01 0.12 0.27 -0.04 1.64 1.98 1jr6A12 LEU 58 HB3 -0.02 -0.09 0.01 -0.04 1.64 1.50 1jr6A12 LEU 58 HG -0.02 -0.09 -0.05 -0.04 1.64 1.44 1jr6A12 LEU 58 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 1jr6A12 LEU 58 HD23 -0.00 0.02 -0.15 -0.04 0.89 0.71 1jr6A12 GLY 59 H -0.00 0.40 -0.27 -0.55 8.43 8.00 1jr6A12 GLY 59 HA2 -0.00 0.05 0.24 -0.51 4.01 3.78 1jr6A12 GLY 59 HA3 -0.01 0.11 0.85 -0.51 4.01 4.46 1jr6A12 ILE 60 H -0.00 0.40 0.13 -0.55 8.25 8.22 1jr6A12 ILE 60 HA -0.00 0.15 0.83 -0.75 4.18 4.41 1jr6A12 ILE 60 HB -0.01 -0.06 -0.02 -0.04 1.89 1.76 1jr6A12 ILE 60 HG12 -0.02 0.03 -0.20 -0.04 1.49 1.26 1jr6A12 ILE 60 HG13 -0.02 -0.02 -0.29 -0.04 1.21 0.84 1jr6A12 ILE 60 HG23 0.00 0.02 -0.20 -0.04 0.93 0.71 1jr6A12 ILE 60 HD13 -0.05 -0.01 -0.16 -0.04 0.88 0.62 1jr6A12 ASN 61 H 0.01 0.46 0.26 -0.55 8.53 8.70 1jr6A12 ASN 61 HA 0.01 0.09 0.69 -0.75 4.76 4.79 1jr6A12 ASN 61 HB2 0.00 -0.01 0.09 -0.04 2.88 2.91 1jr6A12 ASN 61 HB3 0.00 0.25 0.33 -0.04 2.79 3.33 1jr6A12 ASN 61 HD21 -0.01 0.07 -0.04 -0.04 7.03 7.01 1jr6A12 ASN 61 HD22 -0.00 -0.02 -0.02 -0.04 7.74 7.66 1jr6A12 ALA 62 H 0.02 0.28 0.25 -0.55 8.40 8.40 1jr6A12 ALA 62 HA 0.04 0.37 1.21 -0.75 4.34 5.20 1jr6A12 ALA 62 HB3 0.03 0.05 0.11 -0.04 1.41 1.56 1jr6A12 VAL 63 H 0.06 0.52 0.44 -0.55 8.24 8.71 1jr6A12 VAL 63 HA 0.06 0.19 0.90 -0.75 4.13 4.53 1jr6A12 VAL 63 HB 0.06 -0.09 -0.02 -0.04 2.12 2.02 1jr6A12 VAL 63 HG13 0.06 -0.01 -0.15 -0.04 0.97 0.83 1jr6A12 VAL 63 HG23 0.03 0.09 -0.48 -0.04 0.95 0.54 1jr6A12 ALA 64 H 0.09 0.19 0.17 -0.55 8.40 8.31 1jr6A12 ALA 64 HA 0.16 0.49 1.13 -0.75 4.34 5.37 1jr6A12 ALA 64 HB3 0.26 -0.03 0.02 -0.04 1.41 1.62 1jr6A12 TYR 65 H 0.21 0.36 0.12 -0.55 8.29 8.43 1jr6A12 TYR 65 HA -0.28 0.21 0.92 -0.75 4.56 4.66 1jr6A12 TYR 65 HB2 0.01 0.01 -0.15 -0.04 3.06 2.90 1jr6A12 TYR 65 HB3 0.03 -0.12 0.04 -0.04 2.98 2.90 1jr6A12 TYR 65 HD2 -0.00 -0.08 -0.28 -0.04 7.15 6.74 1jr6A12 TYR 65 HE2 0.02 0.11 -0.30 -0.04 6.85 6.64 1jr6A12 TYR 66 H -0.97 0.33 0.08 -0.55 8.29 7.18 1jr6A12 TYR 66 HA -0.02 -0.01 0.57 -0.75 4.56 4.34 1jr6A12 TYR 66 HB2 -0.00 -0.05 0.06 -0.04 3.06 3.03 1jr6A12 TYR 66 HB3 0.04 -0.00 -0.14 -0.04 2.98 2.84 1jr6A12 TYR 66 HD2 0.00 0.15 -0.48 -0.04 7.15 6.78 1jr6A12 TYR 66 HE2 0.01 0.09 -0.17 -0.04 6.85 6.74 1jr6A12 ARG 67 H 0.16 0.05 0.07 -0.55 8.46 8.19 1jr6A12 ARG 67 HA 0.00 0.03 0.38 -0.75 4.34 4.01 1jr6A12 ARG 67 HB2 0.06 -0.03 0.14 -0.04 1.90 2.03 1jr6A12 ARG 67 HB3 0.07 -0.00 0.11 -0.04 1.80 1.95 1jr6A12 ARG 67 HG2 0.03 0.03 -0.08 -0.04 1.67 1.61 1jr6A12 ARG 67 HG3 0.02 0.00 0.05 -0.04 1.67 1.71 1jr6A12 ARG 67 HD2 0.02 0.05 0.01 -0.04 3.22 3.26 1jr6A12 ARG 67 HD3 0.03 -0.04 0.03 -0.04 3.22 3.19 1jr6A12 GLY 68 H -0.04 0.10 0.23 -0.55 8.43 8.18 1jr6A12 GLY 68 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 1jr6A12 GLY 68 HA3 0.05 0.06 0.53 -0.51 4.01 4.15 1jr6A12 LEU 69 H -0.24 0.09 0.12 -0.55 8.37 7.80 1jr6A12 LEU 69 HA -0.22 0.19 0.90 -0.75 4.35 4.47 1jr6A12 LEU 69 HB2 -1.01 0.04 -0.08 -0.04 1.64 0.56 1jr6A12 LEU 69 HB3 -0.91 -0.02 0.08 -0.04 1.64 0.75 1jr6A12 LEU 69 HG -1.01 -0.01 0.22 -0.04 1.64 0.79 1jr6A12 LEU 69 HD13 -0.06 -0.05 0.00 -0.04 0.93 0.78 1jr6A12 LEU 69 HD23 -0.40 -0.02 0.11 -0.04 0.89 0.54 1jr6A12 ASP 70 H -0.10 0.14 0.15 -0.55 8.40 8.04 1jr6A12 ASP 70 HA 0.00 0.12 0.68 -0.75 4.63 4.68 1jr6A12 ASP 70 HB2 0.00 0.00 0.01 -0.04 2.71 2.69 1jr6A12 ASP 70 HB3 0.01 0.06 0.02 -0.04 2.70 2.74 1jr6A12 VAL 71 H 0.05 0.13 0.12 -0.55 8.24 7.99 1jr6A12 VAL 71 HA 0.13 -0.03 0.38 -0.75 4.13 3.86 1jr6A12 VAL 71 HB -0.05 0.08 0.03 -0.04 2.12 2.14 1jr6A12 VAL 71 HG13 0.03 0.00 0.06 -0.04 0.97 1.02 1jr6A12 VAL 71 HG23 -0.00 -0.01 0.12 -0.04 0.95 1.02 1jr6A12 SER 72 H 0.05 -0.05 0.27 -0.55 8.46 8.19 1jr6A12 SER 72 HA 0.00 0.20 0.80 -0.75 4.49 4.74 1jr6A12 SER 72 HB2 0.05 -0.02 0.07 -0.04 3.95 4.02 1jr6A12 SER 72 HB3 0.03 -0.02 -0.03 -0.04 3.93 3.87 1jr6A12 VAL 73 H 0.00 -0.11 0.12 -0.55 8.24 7.70 1jr6A12 VAL 73 HA 0.01 0.02 0.30 -0.75 4.13 3.71 1jr6A12 VAL 73 HB -0.06 0.02 0.03 -0.04 2.12 2.07 1jr6A12 VAL 73 HG13 0.06 0.01 -0.13 -0.04 0.97 0.87 1jr6A12 VAL 73 HG23 0.01 -0.02 -0.06 -0.04 0.95 0.84 1jr6A12 ILE 74 H -0.01 0.11 0.02 -0.55 8.25 7.83 1jr6A12 ILE 74 HA -0.05 0.21 0.79 -0.75 4.18 4.38 1jr6A12 ILE 74 HB -0.03 -0.08 0.08 -0.04 1.89 1.82 1jr6A12 ILE 74 HG12 -0.01 0.07 0.02 -0.04 1.49 1.53 1jr6A12 ILE 74 HG13 -0.02 -0.08 0.19 -0.04 1.21 1.27 1jr6A12 ILE 74 HG23 -0.03 0.05 -0.35 -0.04 0.93 0.56 1jr6A12 ILE 74 HD13 -0.02 -0.03 0.11 -0.04 0.88 0.89 1jr6A12 PRO 75 HA -0.11 0.16 0.58 -0.51 4.44 4.56 1jr6A12 PRO 75 HB2 -0.14 0.07 0.24 -0.04 2.28 2.41 1jr6A12 PRO 75 HB3 -0.19 -0.01 0.08 -0.04 2.02 1.85 1jr6A12 PRO 75 HG2 0.02 0.09 0.01 -0.04 2.03 2.12 1jr6A12 PRO 75 HG3 0.10 -0.01 -0.03 -0.04 2.03 2.05 1jr6A12 PRO 75 HD2 -0.04 0.14 -0.02 -0.04 3.68 3.72 1jr6A12 PRO 75 HD3 -0.01 0.09 -0.27 -0.04 3.65 3.43 1jr6A12 THR 76 H -0.05 0.28 -0.48 -0.55 8.28 7.48 1jr6A12 THR 76 HA -0.05 0.21 0.89 -0.75 4.39 4.69 1jr6A12 THR 76 HB -0.03 -0.01 -0.04 -0.04 4.32 4.19 1jr6A12 THR 76 HG23 -0.04 0.01 -0.18 -0.04 1.22 0.97 1jr6A12 ASN 77 H -0.04 0.19 0.19 -0.55 8.53 8.32 1jr6A12 ASN 77 HA -0.03 0.10 0.62 -0.75 4.76 4.69 1jr6A12 ASN 77 HB2 -0.02 -0.06 -0.11 -0.04 2.88 2.64 1jr6A12 ASN 77 HB3 -0.02 -0.04 0.01 -0.04 2.79 2.70 1jr6A12 ASN 77 HD21 -0.02 -0.06 -0.13 -0.04 7.03 6.77 1jr6A12 ASN 77 HD22 -0.02 -0.01 -0.05 -0.04 7.74 7.62 1jr6A12 GLY 78 H -0.02 0.07 0.10 -0.55 8.43 8.03 1jr6A12 GLY 78 HA2 -0.01 -0.02 0.38 -0.51 4.01 3.84 1jr6A12 GLY 78 HA3 -0.01 0.09 0.34 -0.51 4.01 3.92 1jr6A12 ASP 79 H -0.01 0.09 0.13 -0.55 8.40 8.06 1jr6A12 ASP 79 HA -0.01 0.05 0.42 -0.75 4.63 4.33 1jr6A12 ASP 79 HB2 0.01 -0.01 0.28 -0.04 2.71 2.95 1jr6A12 ASP 79 HB3 0.04 0.09 0.14 -0.04 2.70 2.92 1jr6A12 VAL 80 H -0.03 0.18 0.19 -0.55 8.24 8.03 1jr6A12 VAL 80 HA 0.01 0.28 1.12 -0.75 4.13 4.78 1jr6A12 VAL 80 HB -0.02 0.11 -0.00 -0.04 2.12 2.16 1jr6A12 VAL 80 HG13 -0.07 -0.03 0.11 -0.04 0.97 0.93 1jr6A12 VAL 80 HG23 0.00 -0.07 -0.18 -0.04 0.95 0.66 1jr6A12 VAL 81 H 0.03 1.03 0.48 -0.55 8.24 9.24 1jr6A12 VAL 81 HA 0.11 0.01 1.24 -0.75 4.13 4.74 1jr6A12 VAL 81 HB 0.06 -0.05 0.03 -0.04 2.12 2.12 1jr6A12 VAL 81 HG13 0.10 -0.04 -0.06 -0.04 0.97 0.92 1jr6A12 VAL 81 HG23 0.02 -0.03 -0.03 -0.04 0.95 0.88 1jr6A12 VAL 82 H 0.16 0.63 0.43 -0.55 8.24 8.90 1jr6A12 VAL 82 HA 0.08 0.07 0.90 -0.75 4.13 4.42 1jr6A12 VAL 82 HB 0.17 -0.05 0.26 -0.04 2.12 2.46 1jr6A12 VAL 82 HG13 0.07 -0.01 -0.05 -0.04 0.97 0.94 1jr6A12 VAL 82 HG23 0.18 0.02 -0.10 -0.04 0.95 1.01 1jr6A12 VAL 83 H 0.08 0.78 0.42 -0.55 8.24 8.98 1jr6A12 VAL 83 HA 0.02 0.28 1.22 -0.75 4.13 4.90 1jr6A12 VAL 83 HB 0.12 -0.05 0.01 -0.04 2.12 2.16 1jr6A12 VAL 83 HG13 0.05 0.02 -0.21 -0.04 0.97 0.79 1jr6A12 VAL 83 HG23 0.12 0.02 0.10 -0.04 0.95 1.15 1jr6A12 ALA 84 H -0.04 0.58 0.36 -0.55 8.40 8.75 1jr6A12 ALA 84 HA 0.22 0.08 0.99 -0.75 4.34 4.88 1jr6A12 ALA 84 HB3 0.17 -0.01 0.07 -0.04 1.41 1.59 1jr6A12 THR 85 H 0.24 0.27 0.26 -0.55 8.28 8.50 1jr6A12 THR 85 HA 0.40 0.18 0.80 -0.75 4.39 5.01 1jr6A12 THR 85 HB 0.21 0.08 0.12 -0.04 4.32 4.69 1jr6A12 THR 85 HG23 0.18 -0.02 0.10 -0.04 1.22 1.44 1jr6A12 ASP 86 H 0.15 0.16 0.13 -0.55 8.40 8.29 1jr6A12 ASP 86 HA 0.17 0.19 0.60 -0.75 4.63 4.84 1jr6A12 ASP 86 HB2 0.07 -0.05 0.16 -0.04 2.71 2.84 1jr6A12 ASP 86 HB3 0.07 0.06 0.19 -0.04 2.70 2.97 1jr6A12 ALA 87 H 0.20 0.13 -0.74 -0.55 8.40 7.45 1jr6A12 ALA 87 HA 0.12 0.21 0.62 -0.75 4.34 4.54 1jr6A12 ALA 87 HB3 0.09 -0.00 -0.24 -0.04 1.41 1.21 1jr6A12 LEU 88 H 0.25 0.09 -0.10 -0.55 8.37 8.06 1jr6A12 LEU 88 HA 0.23 0.10 0.29 -0.75 4.35 4.22 1jr6A12 LEU 88 HB2 0.10 -0.02 0.07 -0.04 1.64 1.74 1jr6A12 LEU 88 HB3 -0.03 -0.06 -0.02 -0.04 1.64 1.50 1jr6A12 LEU 88 HG -0.27 0.10 -0.02 -0.04 1.64 1.41 1jr6A12 LEU 88 HD13 -0.13 -0.00 -0.05 -0.04 0.93 0.70 1jr6A12 LEU 88 HD23 -0.18 0.00 -0.04 -0.04 0.89 0.63 1jr6A12 MET 89 H 0.10 -0.03 -0.45 -0.55 8.47 7.54 1jr6A12 MET 89 HA 0.03 -0.02 0.15 -0.75 4.52 3.92 1jr6A12 MET 89 HB2 0.10 0.06 -0.50 -0.04 2.15 1.76 1jr6A12 MET 89 HB3 0.07 0.13 -0.01 -0.04 2.03 2.17 1jr6A12 MET 89 HG2 0.05 -0.01 -0.02 -0.04 2.63 2.61 1jr6A12 MET 89 HG3 0.03 -0.02 0.00 -0.04 2.56 2.52 1jr6A12 MET 89 HE3 0.03 -0.03 -0.03 -0.04 2.10 2.02 1jr6A12 THR 90 H -0.10 -0.05 -0.39 -0.55 8.28 7.18 1jr6A12 THR 90 HA -0.35 -0.05 0.22 -0.75 4.39 3.46 1jr6A12 THR 90 HB -0.11 0.09 -0.00 -0.04 4.32 4.25 1jr6A12 THR 90 HG23 -0.05 0.05 -0.34 -0.04 1.22 0.85 1jr6A12 GLY 91 H -0.09 0.11 0.12 -0.55 8.43 8.03 1jr6A12 GLY 91 HA2 0.01 -0.01 0.45 -0.51 4.01 3.95 1jr6A12 GLY 91 HA3 0.06 0.18 0.59 -0.51 4.01 4.33 1jr6A12 PHE 92 H -0.59 0.62 -0.35 -0.55 8.34 7.47 1jr6A12 PHE 92 HA 0.01 0.22 0.83 -0.75 4.62 4.92 1jr6A12 PHE 92 HB2 -0.01 -0.01 0.13 -0.04 3.15 3.23 1jr6A12 PHE 92 HB3 -0.01 -0.01 -0.07 -0.04 3.06 2.94 1jr6A12 PHE 92 HD2 -0.01 -0.01 -0.04 -0.04 7.28 7.18 1jr6A12 PHE 92 HE2 -0.06 -0.01 -0.04 -0.04 7.38 7.23 1jr6A12 PHE 92 HZ -0.27 -0.11 -0.04 -0.04 7.32 6.85 1jr6A12 THR 93 H -0.30 -0.05 -0.38 -0.55 8.28 7.00 1jr6A12 THR 93 HA 0.12 0.16 0.62 -0.75 4.39 4.53 1jr6A12 THR 93 HB -0.46 -0.01 0.00 -0.04 4.32 3.81 1jr6A12 THR 93 HG23 -0.17 0.01 -0.10 -0.04 1.22 0.92 1jr6A12 GLY 94 H 0.32 0.05 0.14 -0.55 8.43 8.39 1jr6A12 GLY 94 HA2 0.07 0.10 0.32 -0.51 4.01 3.99 1jr6A12 GLY 94 HA3 0.05 0.24 0.88 -0.51 4.01 4.67 1jr6A12 ASP 95 H 0.33 -0.04 0.01 -0.55 8.40 8.15 1jr6A12 ASP 95 HA -0.00 0.27 0.94 -0.75 4.63 5.08 1jr6A12 ASP 95 HB2 -0.04 0.00 -0.08 -0.04 2.71 2.54 1jr6A12 ASP 95 HB3 -0.27 -0.02 0.24 -0.04 2.70 2.62 1jr6A12 PHE 96 H 0.27 0.24 -0.03 -0.55 8.34 8.25 1jr6A12 PHE 96 HA -0.14 0.26 0.98 -0.75 4.62 4.97 1jr6A12 PHE 96 HB2 -0.07 0.04 -0.17 -0.04 3.15 2.91 1jr6A12 PHE 96 HB3 -0.10 0.03 0.06 -0.04 3.06 3.01 1jr6A12 PHE 96 HD2 -0.08 -0.08 -0.19 -0.04 7.28 6.89 1jr6A12 PHE 96 HE2 -0.08 -0.10 -0.01 -0.04 7.38 7.15 1jr6A12 PHE 96 HZ -0.07 0.02 -0.04 -0.04 7.32 7.18 1jr6A12 ASP 97 H -0.28 0.76 0.41 -0.55 8.40 8.74 1jr6A12 ASP 97 HA -0.03 0.09 0.67 -0.75 4.63 4.61 1jr6A12 ASP 97 HB2 -0.65 0.10 0.10 -0.04 2.71 2.22 1jr6A12 ASP 97 HB3 -0.02 0.02 0.03 -0.04 2.70 2.70 1jr6A12 SER 98 H -0.01 0.18 0.26 -0.55 8.46 8.35 1jr6A12 SER 98 HA 0.13 0.06 0.81 -0.75 4.49 4.74 1jr6A12 SER 98 HB2 0.16 -0.02 0.09 -0.04 3.95 4.15 1jr6A12 SER 98 HB3 0.24 0.06 -0.38 -0.04 3.93 3.80 1jr6A12 VAL 99 H 0.23 0.76 0.48 -0.55 8.24 9.16 1jr6A12 VAL 99 HA 0.11 0.18 1.11 -0.75 4.13 4.79 1jr6A12 VAL 99 HB 0.44 -0.06 0.01 -0.04 2.12 2.47 1jr6A12 VAL 99 HG13 -0.05 0.07 0.03 -0.04 0.97 0.98 1jr6A12 VAL 99 HG23 0.06 0.01 0.13 -0.04 0.95 1.12 1jr6A12 ILE 100 H 0.08 0.37 0.10 -0.55 8.25 8.25 1jr6A12 ILE 100 HA 0.01 0.26 0.89 -0.75 4.18 4.59 1jr6A12 ILE 100 HB -0.08 -0.11 0.15 -0.04 1.89 1.81 1jr6A12 ILE 100 HG12 0.02 0.00 -0.23 -0.04 1.49 1.24 1jr6A12 ILE 100 HG13 -0.13 -0.01 -0.21 -0.04 1.21 0.82 1jr6A12 ILE 100 HG23 -0.36 0.01 -0.11 -0.04 0.93 0.43 1jr6A12 ILE 100 HD13 -0.06 0.01 -0.26 -0.04 0.88 0.52 1jr6A12 ASP 101 H 0.08 0.92 0.48 -0.55 8.40 9.33 1jr6A12 ASP 101 HA 0.40 0.18 1.09 -0.75 4.63 5.55 1jr6A12 ASP 101 HB2 0.53 0.16 -0.08 -0.04 2.71 3.28 1jr6A12 ASP 101 HB3 0.17 -0.07 0.02 -0.04 2.70 2.78 1jr6A12 CYS 102 H 0.27 0.24 0.22 -0.55 8.50 8.68 1jr6A12 CYS 102 HA 0.31 0.16 0.83 -0.75 4.58 5.12 1jr6A12 CYS 102 HB2 -0.42 0.04 0.19 -0.04 2.97 2.74 1jr6A12 CYS 102 HB3 0.33 0.07 0.12 -0.04 2.97 3.45 1jr6A12 ASN 103 H 0.12 0.07 -0.11 -0.55 8.53 8.06 1jr6A12 ASN 103 HA 0.02 0.02 0.27 -0.75 4.76 4.32 1jr6A12 ASN 103 HB2 0.09 -0.08 -0.55 -0.04 2.88 2.30 1jr6A12 ASN 103 HB3 -0.01 0.06 0.19 -0.04 2.79 2.99 1jr6A12 ASN 103 HD21 -0.24 0.06 -0.06 -0.04 7.03 6.74 1jr6A12 ASN 103 HD22 -0.52 0.07 -0.08 -0.04 7.74 7.18 1jr6A12 THR 104 H -0.05 -0.02 -0.74 -0.55 8.28 6.93 1jr6A12 THR 104 HA -0.03 0.05 0.97 -0.75 4.39 4.62 1jr6A12 THR 104 HB -0.16 0.04 -0.10 -0.04 4.32 4.06 1jr6A12 THR 104 HG23 -0.02 -0.01 -0.54 -0.04 1.22 0.61 1jr6A12 SER 105 H -0.01 0.39 0.00 -0.55 8.46 8.30 1jr6A12 SER 105 HA 0.07 0.06 0.82 -0.75 4.49 4.69 1jr6A12 SER 105 HB2 0.01 -0.00 0.05 -0.04 3.95 3.97 1jr6A12 SER 105 HB3 -0.00 -0.07 -0.03 -0.04 3.93 3.78 1jr6A12 ASP 106 H 0.00 0.17 0.24 -0.55 8.40 8.26 1jr6A12 ASP 106 HA -0.13 0.07 0.39 -0.75 4.63 4.21 1jr6A12 ASP 106 HB2 -0.03 -0.09 -0.25 -0.04 2.71 2.31 1jr6A12 ASP 106 HB3 -0.03 0.13 0.12 -0.04 2.70 2.87 1jr6A12 GLY 107 H 0.03 0.03 -0.64 -0.55 8.43 7.30 1jr6A12 GLY 107 HA2 0.02 -0.04 0.18 -0.51 4.01 3.66 1jr6A12 GLY 107 HA3 -0.06 0.13 0.51 -0.51 4.01 4.08 1jr6A12 LYS 108 H -0.01 0.53 -0.62 -0.55 8.42 7.76 1jr6A12 LYS 108 HA -0.02 0.14 0.68 -0.75 4.32 4.37 1jr6A12 LYS 108 HB2 -0.02 0.05 0.03 -0.04 1.87 1.89 1jr6A12 LYS 108 HB3 -0.02 0.03 0.04 -0.04 1.79 1.81 1jr6A12 LYS 108 HG2 -0.02 -0.02 -0.04 -0.04 1.46 1.35 1jr6A12 LYS 108 HG3 -0.02 0.02 -0.22 -0.04 1.46 1.20 1jr6A12 LYS 108 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 1jr6A12 LYS 108 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1jr6A12 LYS 108 HE2 -0.03 0.03 -0.00 -0.04 2.99 2.95 1jr6A12 LYS 108 HE3 -0.03 -0.03 0.04 -0.04 2.99 2.93 1jr6A12 PRO 109 HA -0.02 0.11 0.58 -0.51 4.44 4.59 1jr6A12 PRO 109 HB2 -0.02 0.12 0.11 -0.04 2.28 2.46 1jr6A12 PRO 109 HB3 -0.02 0.01 0.16 -0.04 2.02 2.13 1jr6A12 PRO 109 HG2 -0.02 0.04 0.17 -0.04 2.03 2.19 1jr6A12 PRO 109 HG3 -0.01 -0.06 0.16 -0.04 2.03 2.08 1jr6A12 PRO 109 HD2 -0.01 0.07 0.24 -0.04 3.68 3.94 1jr6A12 PRO 109 HD3 -0.01 0.15 0.20 -0.04 3.65 3.94 1jr6A12 GLN 110 H -0.02 0.89 0.35 -0.55 8.47 9.14 1jr6A12 GLN 110 HA -0.02 -0.08 0.26 -0.75 4.36 3.76 1jr6A12 GLN 110 HB2 -0.04 -0.09 0.01 -0.04 2.15 1.99 1jr6A12 GLN 110 HB3 -0.02 -0.18 -0.32 -0.04 2.02 1.46 1jr6A12 GLN 110 HG2 -0.02 -0.13 0.07 -0.04 2.40 2.28 1jr6A12 GLN 110 HG3 -0.03 0.05 0.05 -0.04 2.39 2.42 1jr6A12 GLN 110 HE21 -0.04 0.02 -0.35 -0.04 6.97 6.56 1jr6A12 GLN 110 HE22 -0.03 -0.02 -0.47 -0.04 7.69 7.12 1jr6A12 ASP 111 H -0.03 -0.00 0.15 -0.55 8.40 7.97 1jr6A12 ASP 111 HA -0.02 0.30 0.79 -0.75 4.63 4.95 1jr6A12 ASP 111 HB2 -0.02 -0.03 0.11 -0.04 2.71 2.73 1jr6A12 ASP 111 HB3 -0.02 0.15 0.05 -0.04 2.70 2.84 1jr6A12 ALA 112 H -0.02 0.21 0.13 -0.55 8.40 8.18 1jr6A12 ALA 112 HA -0.02 0.13 0.31 -0.75 4.34 4.01 1jr6A12 ALA 112 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1jr6A12 VAL 113 H -0.02 0.11 -0.15 -0.55 8.24 7.63 1jr6A12 VAL 113 HA -0.02 0.11 0.42 -0.75 4.13 3.88 1jr6A12 VAL 113 HB -0.03 0.07 0.04 -0.04 2.12 2.16 1jr6A12 VAL 113 HG13 -0.02 0.02 0.02 -0.04 0.97 0.95 1jr6A12 VAL 113 HG23 -0.03 0.01 -0.10 -0.04 0.95 0.79 1jr6A12 SER 114 H -0.04 0.11 -0.43 -0.55 8.46 7.56 1jr6A12 SER 114 HA -0.10 0.03 0.32 -0.75 4.49 3.99 1jr6A12 SER 114 HB2 -0.05 -0.05 0.23 -0.04 3.95 4.05 1jr6A12 SER 114 HB3 -0.06 0.05 0.05 -0.04 3.93 3.93 1jr6A12 ARG 115 H -0.03 0.37 -0.17 -0.55 8.46 8.08 1jr6A12 ARG 115 HA -0.02 -0.01 0.39 -0.75 4.34 3.95 1jr6A12 ARG 115 HB2 0.15 0.04 0.01 -0.04 1.90 2.06 1jr6A12 ARG 115 HB3 0.04 -0.04 0.04 -0.04 1.80 1.79 1jr6A12 ARG 115 HG2 0.01 0.11 0.12 -0.04 1.67 1.86 1jr6A12 ARG 115 HG3 0.08 0.05 -0.14 -0.04 1.67 1.62 1jr6A12 ARG 115 HD2 -0.01 -0.03 -0.06 -0.04 3.22 3.07 1jr6A12 ARG 115 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1jr6A12 THR 116 H -0.03 0.21 -0.34 -0.55 8.28 7.57 1jr6A12 THR 116 HA -0.00 0.10 0.38 -0.75 4.39 4.11 1jr6A12 THR 116 HB -0.02 0.02 0.27 -0.04 4.32 4.55 1jr6A12 THR 116 HG23 0.01 0.01 -0.00 -0.04 1.22 1.19 1jr6A12 GLN 117 H -0.08 0.91 0.02 -0.55 8.47 8.78 1jr6A12 GLN 117 HA -0.07 0.07 0.45 -0.75 4.36 4.05 1jr6A12 GLN 117 HB2 -0.06 -0.03 0.06 -0.04 2.15 2.07 1jr6A12 GLN 117 HB3 -0.11 -0.02 0.02 -0.04 2.02 1.86 1jr6A12 GLN 117 HG2 -0.05 -0.05 -0.08 -0.04 2.40 2.19 1jr6A12 GLN 117 HG3 -0.05 0.06 0.05 -0.04 2.39 2.41 1jr6A12 GLN 117 HE21 -0.03 -0.03 -0.05 -0.04 6.97 6.83 1jr6A12 GLN 117 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 1jr6A12 ARG 118 H -0.20 0.78 -0.04 -0.55 8.46 8.45 1jr6A12 ARG 118 HA -0.27 0.00 0.36 -0.75 4.34 3.68 1jr6A12 ARG 118 HB2 -0.24 0.01 0.13 -0.04 1.90 1.76 1jr6A12 ARG 118 HB3 -0.42 -0.08 -0.07 -0.04 1.80 1.19 1jr6A12 ARG 118 HG2 -1.90 -0.04 -0.04 -0.04 1.67 -0.35 1jr6A12 ARG 118 HG3 -0.50 0.00 0.01 -0.04 1.67 1.14 1jr6A12 ARG 118 HD2 -0.22 -0.11 -0.38 -0.04 3.22 2.46 1jr6A12 ARG 118 HD3 -0.36 -0.10 -0.12 -0.04 3.22 2.60 1jr6A12 ARG 119 H -0.34 0.77 -0.04 -0.55 8.46 8.30 1jr6A12 ARG 119 HA -1.08 -0.07 0.35 -0.75 4.34 2.78 1jr6A12 ARG 119 HB2 -0.73 -0.12 0.09 -0.04 1.90 1.10 1jr6A12 ARG 119 HB3 -0.44 0.12 0.11 -0.04 1.80 1.55 1jr6A12 ARG 119 HG2 -0.50 -0.06 -0.08 -0.04 1.67 0.99 1jr6A12 ARG 119 HG3 -0.57 -0.05 -0.06 -0.04 1.67 0.94 1jr6A12 ARG 119 HD2 -1.07 0.03 -0.08 -0.04 3.22 2.05 1jr6A12 ARG 119 HD3 -1.56 0.02 -0.11 -0.04 3.22 1.53 1jr6A12 GLY 120 H -0.20 0.35 -0.42 -0.55 8.43 7.60 1jr6A12 GLY 120 HA2 -0.12 0.00 0.31 -0.51 4.01 3.70 1jr6A12 GLY 120 HA3 -0.09 0.02 0.31 -0.51 4.01 3.73 1jr6A12 ARG 121 H -0.13 0.49 0.37 -0.55 8.46 8.65 1jr6A12 ARG 121 HA -0.14 0.03 0.64 -0.75 4.34 4.12 1jr6A12 ARG 121 HB2 -0.13 0.18 -0.10 -0.04 1.90 1.80 1jr6A12 ARG 121 HB3 -0.36 -0.15 -0.06 -0.04 1.80 1.19 1jr6A12 ARG 121 HG2 -0.08 0.33 -0.46 -0.04 1.67 1.42 1jr6A12 ARG 121 HG3 -0.06 -0.06 -0.08 -0.04 1.67 1.43 1jr6A12 ARG 121 HD2 -0.49 -0.11 0.01 -0.04 3.22 2.58 1jr6A12 ARG 121 HD3 -0.37 -0.12 0.11 -0.04 3.22 2.80 1jr6A12 THR 122 H -0.07 0.28 0.18 -0.55 8.28 8.11 1jr6A12 THR 122 HA 0.08 0.16 0.70 -0.75 4.39 4.56 1jr6A12 THR 122 HB 0.06 -0.06 -0.24 -0.04 4.32 4.03 1jr6A12 THR 122 HG23 0.02 0.06 -0.10 -0.04 1.22 1.15 1jr6A12 GLY 123 H 0.03 0.22 0.17 -0.55 8.43 8.31 1jr6A12 GLY 123 HA2 0.02 0.22 0.32 -0.51 4.01 4.05 1jr6A12 GLY 123 HA3 0.01 0.16 0.94 -0.51 4.01 4.61 1jr6A12 ARG 124 H 0.03 0.02 0.08 -0.55 8.46 8.03 1jr6A12 ARG 124 HA 0.01 0.11 0.69 -0.75 4.34 4.40 1jr6A12 ARG 124 HB2 0.03 0.10 0.40 -0.04 1.90 2.38 1jr6A12 ARG 124 HB3 0.02 -0.03 0.20 -0.04 1.80 1.94 1jr6A12 ARG 124 HG2 0.03 -0.12 -0.13 -0.04 1.67 1.42 1jr6A12 ARG 124 HG3 0.04 -0.08 0.16 -0.04 1.67 1.76 1jr6A12 ARG 124 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 1jr6A12 ARG 124 HD3 0.01 0.05 -0.26 -0.04 3.22 2.97 1jr6A12 GLY 125 H 0.01 0.40 0.00 -0.55 8.43 8.30 1jr6A12 GLY 125 HA2 0.00 -0.03 0.34 -0.51 4.01 3.82 1jr6A12 GLY 125 HA3 0.00 0.19 0.84 -0.51 4.01 4.53 1jr6A12 LYS 126 H 0.01 0.07 -0.42 -0.55 8.42 7.52 1jr6A12 LYS 126 HA 0.01 0.15 0.67 -0.75 4.32 4.40 1jr6A12 LYS 126 HB2 0.01 0.03 0.10 -0.04 1.87 1.97 1jr6A12 LYS 126 HB3 0.00 -0.01 -0.33 -0.04 1.79 1.40 1jr6A12 LYS 126 HG2 0.01 -0.17 -0.32 -0.04 1.46 0.94 1jr6A12 LYS 126 HG3 0.01 0.19 -0.22 -0.04 1.46 1.40 1jr6A12 LYS 126 HD2 -0.00 -0.00 -0.09 -0.04 1.69 1.55 1jr6A12 LYS 126 HD3 -0.01 -0.01 -0.16 -0.04 1.68 1.46 1jr6A12 LYS 126 HE2 0.00 0.07 -0.07 -0.04 2.99 2.94 1jr6A12 LYS 126 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1jr6A12 PRO 127 HA 0.03 0.32 0.80 -0.51 4.44 5.08 1jr6A12 PRO 127 HB2 0.03 0.03 0.11 -0.04 2.28 2.41 1jr6A12 PRO 127 HB3 0.03 0.01 0.15 -0.04 2.02 2.17 1jr6A12 PRO 127 HG2 0.02 0.01 0.16 -0.04 2.03 2.19 1jr6A12 PRO 127 HG3 0.02 -0.00 0.11 -0.04 2.03 2.12 1jr6A12 PRO 127 HD2 0.02 0.08 0.18 -0.04 3.68 3.92 1jr6A12 PRO 127 HD3 0.02 0.09 0.22 -0.04 3.65 3.94 1jr6A12 GLY 128 H 0.03 0.23 0.13 -0.55 8.43 8.28 1jr6A12 GLY 128 HA2 0.04 0.23 0.52 -0.51 4.01 4.29 1jr6A12 GLY 128 HA3 0.03 -0.12 -0.17 -0.51 4.01 3.25 1jr6A12 ILE 129 H 0.09 0.38 0.39 -0.55 8.25 8.56 1jr6A12 ILE 129 HA 0.10 0.19 1.07 -0.75 4.18 4.78 1jr6A12 ILE 129 HB 0.11 0.05 0.22 -0.04 1.89 2.23 1jr6A12 ILE 129 HG12 0.06 -0.05 -0.03 -0.04 1.49 1.43 1jr6A12 ILE 129 HG13 0.06 0.10 -0.35 -0.04 1.21 0.98 1jr6A12 ILE 129 HG23 0.07 -0.02 -0.15 -0.04 0.93 0.79 1jr6A12 ILE 129 HD13 0.06 0.02 -0.02 -0.04 0.88 0.90 1jr6A12 TYR 130 H 0.19 1.04 0.35 -0.55 8.29 9.33 1jr6A12 TYR 130 HA 0.07 0.11 1.19 -0.75 4.56 5.18 1jr6A12 TYR 130 HB2 0.02 0.02 -0.14 -0.04 3.06 2.93 1jr6A12 TYR 130 HB3 0.09 -0.03 0.13 -0.04 2.98 3.14 1jr6A12 TYR 130 HD2 0.07 0.09 0.10 -0.04 7.15 7.37 1jr6A12 TYR 130 HE2 0.10 -0.06 -0.13 -0.04 6.85 6.72 1jr6A12 ARG 131 H 0.06 0.57 0.26 -0.55 8.46 8.81 1jr6A12 ARG 131 HA -0.25 0.24 0.90 -0.75 4.34 4.47 1jr6A12 ARG 131 HB2 -0.06 -0.01 0.06 -0.04 1.90 1.85 1jr6A12 ARG 131 HB3 -0.16 -0.02 -0.06 -0.04 1.80 1.51 1jr6A12 ARG 131 HG2 -0.13 0.01 -0.17 -0.04 1.67 1.33 1jr6A12 ARG 131 HG3 -0.04 -0.02 -0.36 -0.04 1.67 1.21 1jr6A12 ARG 131 HD2 -0.04 -0.00 -0.16 -0.04 3.22 2.98 1jr6A12 ARG 131 HD3 -0.09 -0.01 -0.11 -0.04 3.22 2.97 1jr6A12 PHE 132 H -0.93 0.45 0.30 -0.55 8.34 7.61 1jr6A12 PHE 132 HA -0.11 0.30 1.03 -0.75 4.62 5.09 1jr6A12 PHE 132 HB2 -0.12 -0.12 -0.10 -0.04 3.15 2.76 1jr6A12 PHE 132 HB3 -0.51 -0.01 -0.17 -0.04 3.06 2.33 1jr6A12 PHE 132 HD2 -0.18 -0.03 -0.44 -0.04 7.28 6.58 1jr6A12 PHE 132 HE2 -0.02 0.02 -0.12 -0.04 7.38 7.22 1jr6A12 PHE 132 HZ -0.01 -0.02 -0.10 -0.04 7.32 7.14 1jr6A12 VAL 133 H 0.23 0.15 0.13 -0.55 8.24 8.19 1jr6A12 VAL 133 HA 0.08 0.11 0.47 -0.75 4.13 4.03 1jr6A12 VAL 133 HB 0.18 -0.10 0.26 -0.04 2.12 2.43 1jr6A12 VAL 133 HG13 0.11 0.01 -0.14 -0.04 0.97 0.91 1jr6A12 VAL 133 HG23 0.38 -0.02 -0.04 -0.04 0.95 1.24 1jr6A12 ALA 134 H 0.16 0.07 -0.05 -0.55 8.40 8.04 1jr6A12 ALA 134 HA 0.08 0.02 0.34 -0.75 4.34 4.02 1jr6A12 ALA 134 HB3 0.27 0.07 -0.09 -0.04 1.41 1.62 1jr6A12 PRO 135 HA 0.05 0.20 0.43 -0.51 4.44 4.61 1jr6A12 PRO 135 HB2 0.02 0.00 0.04 -0.04 2.28 2.30 1jr6A12 PRO 135 HB3 0.04 0.06 -0.01 -0.04 2.02 2.07 1jr6A12 PRO 135 HG2 0.01 0.02 -0.14 -0.04 2.03 1.88 1jr6A12 PRO 135 HG3 0.01 0.01 -0.05 -0.04 2.03 1.96 1jr6A12 PRO 135 HD2 0.02 0.11 0.04 -0.04 3.68 3.82 1jr6A12 PRO 135 HD3 0.04 0.03 0.07 -0.04 3.65 3.75 1jr6A12 GLY 136 H 0.04 0.07 -0.58 -0.55 8.43 7.42 1jr6A12 GLY 136 HA2 0.02 0.03 0.22 -0.51 4.01 3.78 1jr6A12 GLY 136 HA3 0.02 0.16 0.88 -0.51 4.01 4.55 1jr6A12 GLU 137 H 0.01 0.29 0.13 -0.55 8.60 8.48 1jr6A12 GLU 137 HA -0.01 0.07 0.57 -0.75 4.29 4.17 1jr6A12 GLU 137 HB2 -0.00 0.01 -0.45 -0.04 2.09 1.61 1jr6A12 GLU 137 HB3 -0.00 -0.01 -0.08 -0.04 1.99 1.86 1jr6A12 GLU 137 HG2 -0.01 0.06 0.07 -0.04 2.34 2.42 1jr6A12 GLU 137 HG3 -0.01 0.04 0.16 -0.04 2.34 2.48 1jr6A12 ARG 138 H -0.01 0.20 0.08 -0.55 8.46 8.17 1jr6A12 ARG 138 HA -0.00 0.25 0.73 -0.75 4.34 4.57 1jr6A12 ARG 138 HB2 -0.01 -0.02 -0.12 -0.04 1.90 1.71 1jr6A12 ARG 138 HB3 -0.01 0.01 0.09 -0.04 1.80 1.86 1jr6A12 ARG 138 HG2 -0.01 0.01 0.01 -0.04 1.67 1.64 1jr6A12 ARG 138 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.68 1jr6A12 ARG 138 HD2 -0.00 -0.00 0.03 -0.04 3.22 3.21 1jr6A12 ARG 138 HD3 -0.00 0.10 -0.19 -0.04 3.22 3.08