============================================================================= 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 0.900 105.622 -13.351 4.981 -99.200 -91.000 PHE 23 1.000 97.798 3.881 -1.718 -99.200 -91.000 TYR 24 0.840 96.046 3.730 -5.686 -99.200 -91.000 HIS 38 0.900 105.578 2.562 8.987 -99.200 -91.000 PHE 41 1.000 107.099 -1.768 -2.839 -99.200 -91.000 HIS 43 0.900 98.187 2.389 -9.471 -99.200 -91.000 TYR 65 0.840 114.122 6.887 -5.904 -99.200 -91.000 TYR 66 0.840 108.494 10.129 -9.141 -99.200 -91.000 PHE 92 1.000 117.793 2.699 -0.893 -99.200 -91.000 PHE 96 1.000 111.587 1.298 4.374 -99.200 -91.000 TYR 130 0.840 102.692 -6.429 1.780 -99.200 -91.000 PHE 132 1.000 96.069 -7.561 1.787 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jr6A19 GLY 1 H -0.01 0.00 0.08 -0.55 8.43 7.95 1jr6A19 GLY 1 HA2 -0.02 -0.11 0.20 -0.51 4.01 3.57 1jr6A19 GLY 1 HA3 -0.01 -0.03 0.15 -0.51 4.01 3.61 1jr6A19 SER 2 H -0.02 0.03 0.14 -0.55 8.46 8.07 1jr6A19 SER 2 HA -0.01 0.22 0.87 -0.75 4.49 4.81 1jr6A19 SER 2 HB2 -0.02 -0.10 0.10 -0.04 3.95 3.88 1jr6A19 SER 2 HB3 -0.02 0.04 -0.01 -0.04 3.93 3.90 1jr6A19 VAL 3 H -0.01 0.16 0.07 -0.55 8.24 7.91 1jr6A19 VAL 3 HA -0.01 0.21 0.89 -0.75 4.13 4.46 1jr6A19 VAL 3 HB -0.00 0.08 -0.00 -0.04 2.12 2.15 1jr6A19 VAL 3 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.71 1jr6A19 VAL 3 HG23 -0.01 -0.01 0.11 -0.04 0.95 1.00 1jr6A19 THR 4 H -0.02 0.18 0.03 -0.55 8.28 7.93 1jr6A19 THR 4 HA -0.02 -0.07 0.36 -0.75 4.39 3.90 1jr6A19 THR 4 HB -0.04 0.13 -0.02 -0.04 4.32 4.35 1jr6A19 THR 4 HG23 -0.04 -0.02 -0.04 -0.04 1.22 1.07 1jr6A19 VAL 5 H -0.02 -0.00 0.18 -0.55 8.24 7.85 1jr6A19 VAL 5 HA 0.01 0.07 0.46 -0.75 4.13 3.91 1jr6A19 VAL 5 HB 0.00 -0.04 0.12 -0.04 2.12 2.17 1jr6A19 VAL 5 HG13 -0.02 -0.02 0.12 -0.04 0.97 1.00 1jr6A19 VAL 5 HG23 0.02 0.02 -0.07 -0.04 0.95 0.88 1jr6A19 PRO 6 HA 0.20 0.10 0.34 -0.51 4.44 4.58 1jr6A19 PRO 6 HB2 0.03 -0.06 0.10 -0.04 2.28 2.31 1jr6A19 PRO 6 HB3 0.04 0.04 0.11 -0.04 2.02 2.16 1jr6A19 PRO 6 HG2 0.03 0.03 -0.02 -0.04 2.03 2.03 1jr6A19 PRO 6 HG3 0.02 0.03 0.06 -0.04 2.03 2.09 1jr6A19 PRO 6 HD2 0.03 0.05 0.19 -0.04 3.68 3.91 1jr6A19 PRO 6 HD3 0.03 0.17 0.19 -0.04 3.65 3.99 1jr6A19 HIS 7 H -0.04 0.07 -0.03 -0.55 8.41 7.87 1jr6A19 HIS 7 HA 0.00 0.09 0.37 -0.75 4.63 4.33 1jr6A19 HIS 7 HB2 -0.00 -0.01 0.04 -0.04 3.26 3.25 1jr6A19 HIS 7 HB3 -0.01 0.31 -0.12 -0.04 3.20 3.33 1jr6A19 HIS 7 HD2 0.01 -0.08 -0.18 -0.04 6.97 6.67 1jr6A19 HIS 7 HE1 0.06 0.02 -0.05 -0.04 7.75 7.73 1jr6A19 PRO 8 HA -0.13 0.05 0.44 -0.51 4.44 4.28 1jr6A19 PRO 8 HB2 -0.03 0.06 0.16 -0.04 2.28 2.43 1jr6A19 PRO 8 HB3 -0.04 0.00 0.12 -0.04 2.02 2.06 1jr6A19 PRO 8 HG2 -0.00 0.07 0.12 -0.04 2.03 2.17 1jr6A19 PRO 8 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1jr6A19 PRO 8 HD2 0.02 0.15 0.08 -0.04 3.68 3.89 1jr6A19 PRO 8 HD3 -0.02 0.05 0.09 -0.04 3.65 3.73 1jr6A19 ASN 9 H -0.13 0.23 0.41 -0.55 8.53 8.49 1jr6A19 ASN 9 HA 0.00 0.02 0.45 -0.75 4.76 4.48 1jr6A19 ASN 9 HB2 0.02 0.18 -0.11 -0.04 2.88 2.94 1jr6A19 ASN 9 HB3 0.07 -0.02 -0.22 -0.04 2.79 2.58 1jr6A19 ASN 9 HD21 0.02 -0.12 0.15 -0.04 7.03 7.05 1jr6A19 ASN 9 HD22 0.03 0.73 0.21 -0.04 7.74 8.67 1jr6A19 ILE 10 H -0.02 0.25 0.27 -0.55 8.25 8.20 1jr6A19 ILE 10 HA 0.09 0.29 0.88 -0.75 4.18 4.69 1jr6A19 ILE 10 HB 0.41 -0.04 0.09 -0.04 1.89 2.32 1jr6A19 ILE 10 HG12 0.11 0.01 -0.07 -0.04 1.49 1.49 1jr6A19 ILE 10 HG13 0.17 -0.12 -0.09 -0.04 1.21 1.13 1jr6A19 ILE 10 HG23 0.21 -0.03 -0.45 -0.04 0.93 0.61 1jr6A19 ILE 10 HD13 0.04 -0.08 0.02 -0.04 0.88 0.82 1jr6A19 GLU 11 H 0.10 1.12 0.42 -0.55 8.60 9.69 1jr6A19 GLU 11 HA 0.05 0.02 0.65 -0.75 4.29 4.26 1jr6A19 GLU 11 HB2 0.06 0.09 0.12 -0.04 2.09 2.32 1jr6A19 GLU 11 HB3 0.08 -0.08 0.17 -0.04 1.99 2.12 1jr6A19 GLU 11 HG2 0.05 0.03 -0.06 -0.04 2.34 2.32 1jr6A19 GLU 11 HG3 0.04 -0.04 0.09 -0.04 2.34 2.39 1jr6A19 GLU 12 H 0.10 0.12 0.23 -0.55 8.60 8.50 1jr6A19 GLU 12 HA 0.26 0.14 0.79 -0.75 4.29 4.73 1jr6A19 GLU 12 HB2 0.15 -0.05 0.18 -0.04 2.09 2.33 1jr6A19 GLU 12 HB3 0.27 0.02 0.03 -0.04 1.99 2.27 1jr6A19 GLU 12 HG2 0.34 0.01 0.01 -0.04 2.34 2.66 1jr6A19 GLU 12 HG3 0.27 0.05 -0.12 -0.04 2.34 2.49 1jr6A19 VAL 13 H 0.14 0.82 0.47 -0.55 8.24 9.13 1jr6A19 VAL 13 HA -0.00 0.14 0.84 -0.75 4.13 4.35 1jr6A19 VAL 13 HB -0.06 -0.07 -0.13 -0.04 2.12 1.82 1jr6A19 VAL 13 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.78 1jr6A19 VAL 13 HG23 0.05 0.03 -0.40 -0.04 0.95 0.58 1jr6A19 ALA 14 H -0.16 0.17 0.10 -0.55 8.40 7.96 1jr6A19 ALA 14 HA -1.38 0.18 0.95 -0.75 4.34 3.34 1jr6A19 ALA 14 HB3 -0.17 0.01 0.06 -0.04 1.41 1.27 1jr6A19 LEU 15 H -0.61 0.46 0.23 -0.55 8.37 7.91 1jr6A19 LEU 15 HA -0.12 -0.06 0.33 -0.75 4.35 3.75 1jr6A19 LEU 15 HB2 -0.12 -0.10 -0.24 -0.04 1.64 1.15 1jr6A19 LEU 15 HB3 -0.07 0.05 -0.10 -0.04 1.64 1.49 1jr6A19 LEU 15 HG 0.02 0.05 -0.20 -0.04 1.64 1.46 1jr6A19 LEU 15 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.73 1jr6A19 LEU 15 HD23 0.24 -0.01 -0.23 -0.04 0.89 0.85 1jr6A19 SER 16 H -0.05 0.15 0.24 -0.55 8.46 8.26 1jr6A19 SER 16 HA -0.03 0.24 0.83 -0.75 4.49 4.79 1jr6A19 SER 16 HB2 -0.02 -0.08 0.12 -0.04 3.95 3.92 1jr6A19 SER 16 HB3 -0.05 0.19 -0.15 -0.04 3.93 3.88 1jr6A19 THR 17 H -0.01 0.20 0.11 -0.55 8.28 8.04 1jr6A19 THR 17 HA 0.01 -0.06 0.41 -0.75 4.39 3.99 1jr6A19 THR 17 HB 0.00 0.01 0.13 -0.04 4.32 4.43 1jr6A19 THR 17 HG23 0.01 0.00 0.01 -0.04 1.22 1.20 1jr6A19 THR 18 H -0.01 0.84 -0.03 -0.55 8.28 8.54 1jr6A19 THR 18 HA -0.01 0.12 0.86 -0.75 4.39 4.61 1jr6A19 THR 18 HB -0.02 0.02 0.14 -0.04 4.32 4.42 1jr6A19 THR 18 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 1jr6A19 GLY 19 H -0.01 0.25 0.05 -0.55 8.43 8.17 1jr6A19 GLY 19 HA2 -0.02 -0.07 0.24 -0.51 4.01 3.65 1jr6A19 GLY 19 HA3 -0.02 0.22 0.18 -0.51 4.01 3.87 1jr6A19 GLU 20 H -0.02 0.11 0.12 -0.55 8.60 8.26 1jr6A19 GLU 20 HA -0.01 0.21 0.83 -0.75 4.29 4.57 1jr6A19 GLU 20 HB2 -0.02 -0.00 0.05 -0.04 2.09 2.08 1jr6A19 GLU 20 HB3 -0.01 0.05 0.06 -0.04 1.99 2.05 1jr6A19 GLU 20 HG2 -0.01 -0.01 -0.56 -0.04 2.34 1.72 1jr6A19 GLU 20 HG3 -0.02 -0.05 -0.04 -0.04 2.34 2.20 1jr6A19 ILE 21 H -0.02 0.12 0.05 -0.55 8.25 7.85 1jr6A19 ILE 21 HA -0.02 0.20 0.79 -0.75 4.18 4.40 1jr6A19 ILE 21 HB -0.04 -0.02 0.02 -0.04 1.89 1.80 1jr6A19 ILE 21 HG12 -0.06 0.07 -0.22 -0.04 1.49 1.23 1jr6A19 ILE 21 HG13 -0.04 0.02 -0.02 -0.04 1.21 1.13 1jr6A19 ILE 21 HG23 -0.07 -0.06 0.12 -0.04 0.93 0.89 1jr6A19 ILE 21 HD13 -0.12 -0.01 -0.04 -0.04 0.88 0.67 1jr6A19 PRO 22 HA 0.03 0.13 0.35 -0.51 4.44 4.44 1jr6A19 PRO 22 HB2 0.00 -0.08 -0.05 -0.04 2.28 2.11 1jr6A19 PRO 22 HB3 0.01 0.04 -0.01 -0.04 2.02 2.02 1jr6A19 PRO 22 HG2 -0.00 -0.03 0.03 -0.04 2.03 1.99 1jr6A19 PRO 22 HG3 -0.00 0.05 0.03 -0.04 2.03 2.07 1jr6A19 PRO 22 HD2 -0.00 0.06 0.27 -0.04 3.68 3.96 1jr6A19 PRO 22 HD3 -0.00 0.34 0.12 -0.04 3.65 4.06 1jr6A19 PHE 23 H 0.07 0.55 0.12 -0.55 8.34 8.52 1jr6A19 PHE 23 HA -0.35 -0.00 0.46 -0.75 4.62 3.97 1jr6A19 PHE 23 HB2 -0.10 0.23 -0.51 -0.04 3.15 2.74 1jr6A19 PHE 23 HB3 -0.04 -0.01 -0.12 -0.04 3.06 2.84 1jr6A19 PHE 23 HD2 -0.13 0.03 -0.07 -0.04 7.28 7.07 1jr6A19 PHE 23 HE2 0.06 -0.04 -0.21 -0.04 7.38 7.16 1jr6A19 PHE 23 HZ 0.27 0.04 -0.13 -0.04 7.32 7.46 1jr6A19 TYR 24 H -0.45 0.12 0.05 -0.55 8.29 7.46 1jr6A19 TYR 24 HA -0.10 0.01 0.33 -0.75 4.56 4.04 1jr6A19 TYR 24 HB2 -0.39 0.31 -0.01 -0.04 3.06 2.93 1jr6A19 TYR 24 HB3 -0.16 0.03 0.13 -0.04 2.98 2.93 1jr6A19 TYR 24 HD2 -0.77 0.07 -0.06 -0.04 7.15 6.35 1jr6A19 TYR 24 HE2 -0.19 -0.00 -0.01 -0.04 6.85 6.61 1jr6A19 GLY 25 H 0.03 0.05 -0.01 -0.55 8.43 7.96 1jr6A19 GLY 25 HA2 0.02 -0.01 0.24 -0.51 4.01 3.75 1jr6A19 GLY 25 HA3 0.03 0.08 0.31 -0.51 4.01 3.93 1jr6A19 LYS 26 H 0.04 -0.08 -1.15 -0.55 8.42 6.68 1jr6A19 LYS 26 HA 0.03 0.13 0.55 -0.75 4.32 4.27 1jr6A19 LYS 26 HB2 0.13 0.33 -0.09 -0.04 1.87 2.20 1jr6A19 LYS 26 HB3 0.08 -0.05 -0.27 -0.04 1.79 1.51 1jr6A19 LYS 26 HG2 0.04 -0.00 -0.76 -0.04 1.46 0.70 1jr6A19 LYS 26 HG3 0.07 -0.06 -0.10 -0.04 1.46 1.33 1jr6A19 LYS 26 HD2 -0.00 0.15 -0.16 -0.04 1.69 1.64 1jr6A19 LYS 26 HD3 0.01 -0.23 -0.35 -0.04 1.68 1.07 1jr6A19 LYS 26 HE2 0.01 -0.14 0.03 -0.04 2.99 2.85 1jr6A19 LYS 26 HE3 0.02 -0.06 -0.08 -0.04 2.99 2.83 1jr6A19 ALA 27 H 0.03 0.50 -0.15 -0.55 8.40 8.22 1jr6A19 ALA 27 HA 0.04 0.15 0.67 -0.75 4.34 4.44 1jr6A19 ALA 27 HB3 0.01 -0.04 -0.39 -0.04 1.41 0.95 1jr6A19 ILE 28 H 0.03 0.55 -0.02 -0.55 8.25 8.26 1jr6A19 ILE 28 HA -0.02 0.07 0.40 -0.75 4.18 3.88 1jr6A19 ILE 28 HB -0.08 0.16 0.10 -0.04 1.89 2.03 1jr6A19 ILE 28 HG12 -0.06 0.01 -0.10 -0.04 1.49 1.29 1jr6A19 ILE 28 HG13 0.03 0.00 -0.17 -0.04 1.21 1.03 1jr6A19 ILE 28 HG23 -0.12 -0.04 -0.27 -0.04 0.93 0.46 1jr6A19 ILE 28 HD13 -0.53 -0.01 -0.13 -0.04 0.88 0.17 1jr6A19 PRO 29 HA -0.03 -0.17 0.66 -0.51 4.44 4.39 1jr6A19 PRO 29 HB2 -0.03 -0.14 0.05 -0.04 2.28 2.12 1jr6A19 PRO 29 HB3 -0.03 0.12 -0.00 -0.04 2.02 2.07 1jr6A19 PRO 29 HG2 -0.05 -0.10 0.12 -0.04 2.03 1.97 1jr6A19 PRO 29 HG3 -0.03 0.04 0.13 -0.04 2.03 2.12 1jr6A19 PRO 29 HD2 -0.04 -0.06 0.27 -0.04 3.68 3.81 1jr6A19 PRO 29 HD3 -0.03 0.55 0.52 -0.04 3.65 4.64 1jr6A19 LEU 30 H -0.04 0.11 0.25 -0.55 8.37 8.15 1jr6A19 LEU 30 HA -0.07 0.07 0.33 -0.75 4.35 3.93 1jr6A19 LEU 30 HB2 -0.03 0.01 0.09 -0.04 1.64 1.67 1jr6A19 LEU 30 HB3 -0.04 0.05 0.02 -0.04 1.64 1.64 1jr6A19 LEU 30 HG -0.03 -0.09 0.12 -0.04 1.64 1.60 1jr6A19 LEU 30 HD13 -0.02 0.03 -0.02 -0.04 0.93 0.87 1jr6A19 LEU 30 HD23 -0.05 0.03 -0.02 -0.04 0.89 0.81 1jr6A19 GLU 31 H -0.04 0.01 -0.57 -0.55 8.60 7.45 1jr6A19 GLU 31 HA -0.04 0.13 0.29 -0.75 4.29 3.92 1jr6A19 GLU 31 HB2 -0.02 0.07 0.02 -0.04 2.09 2.12 1jr6A19 GLU 31 HB3 -0.02 -0.05 0.02 -0.04 1.99 1.90 1jr6A19 GLU 31 HG2 -0.04 -0.08 -0.15 -0.04 2.34 2.03 1jr6A19 GLU 31 HG3 -0.03 0.07 -0.25 -0.04 2.34 2.08 1jr6A19 VAL 32 H -0.10 0.45 -0.58 -0.55 8.24 7.45 1jr6A19 VAL 32 HA -0.13 0.15 0.53 -0.75 4.13 3.93 1jr6A19 VAL 32 HB -0.08 -0.05 -0.09 -0.04 2.12 1.86 1jr6A19 VAL 32 HG13 -0.05 -0.03 -0.09 -0.04 0.97 0.76 1jr6A19 VAL 32 HG23 -0.12 -0.08 -0.12 -0.04 0.95 0.60 1jr6A19 ILE 33 H -0.23 0.13 -0.13 -0.55 8.25 7.48 1jr6A19 ILE 33 HA -0.90 0.17 0.69 -0.75 4.18 3.38 1jr6A19 ILE 33 HB -0.07 -0.04 -0.05 -0.04 1.89 1.70 1jr6A19 ILE 33 HG12 -0.12 -0.03 -0.06 -0.04 1.49 1.24 1jr6A19 ILE 33 HG13 -0.10 0.12 -0.16 -0.04 1.21 1.03 1jr6A19 ILE 33 HG23 -0.15 0.02 -0.39 -0.04 0.93 0.37 1jr6A19 ILE 33 HD13 -0.08 -0.02 -0.11 -0.04 0.88 0.63 1jr6A19 LYS 34 H -0.14 0.74 0.14 -0.55 8.42 8.59 1jr6A19 LYS 34 HA 0.01 0.10 0.72 -0.75 4.32 4.40 1jr6A19 LYS 34 HB2 -0.03 -0.08 -0.03 -0.04 1.87 1.69 1jr6A19 LYS 34 HB3 -0.04 0.10 -0.07 -0.04 1.79 1.75 1jr6A19 LYS 34 HG2 -0.01 -0.03 -0.13 -0.04 1.46 1.25 1jr6A19 LYS 34 HG3 0.00 0.05 -0.32 -0.04 1.46 1.15 1jr6A19 LYS 34 HD2 0.01 -0.01 0.06 -0.04 1.69 1.71 1jr6A19 LYS 34 HD3 -0.00 0.07 -0.16 -0.04 1.68 1.54 1jr6A19 LYS 34 HE2 0.01 -0.01 0.01 -0.04 2.99 2.97 1jr6A19 LYS 34 HE3 0.01 0.03 0.06 -0.04 2.99 3.05 1jr6A19 GLY 35 H 0.04 0.15 0.10 -0.55 8.43 8.18 1jr6A19 GLY 35 HA2 0.03 -0.02 0.29 -0.51 4.01 3.80 1jr6A19 GLY 35 HA3 0.05 0.18 0.67 -0.51 4.01 4.40 1jr6A19 GLY 36 H 0.15 0.17 -0.33 -0.55 8.43 7.87 1jr6A19 GLY 36 HA2 0.01 0.14 0.39 -0.51 4.01 4.04 1jr6A19 GLY 36 HA3 0.05 0.05 0.28 -0.51 4.01 3.88 1jr6A19 ARG 37 H -0.21 0.16 0.18 -0.55 8.46 8.04 1jr6A19 ARG 37 HA 0.01 0.39 0.95 -0.75 4.34 4.93 1jr6A19 ARG 37 HB2 -0.35 0.00 0.28 -0.04 1.90 1.79 1jr6A19 ARG 37 HB3 -0.35 0.02 0.17 -0.04 1.80 1.60 1jr6A19 ARG 37 HG2 -0.10 -0.16 0.03 -0.04 1.67 1.41 1jr6A19 ARG 37 HG3 -0.13 -0.04 0.02 -0.04 1.67 1.48 1jr6A19 ARG 37 HD2 -0.24 0.08 0.09 -0.04 3.22 3.10 1jr6A19 ARG 37 HD3 -0.24 -0.07 0.07 -0.04 3.22 2.94 1jr6A19 HIS 38 H 0.24 0.34 0.41 -0.55 8.41 8.86 1jr6A19 HIS 38 HA 0.33 0.10 1.01 -0.75 4.63 5.31 1jr6A19 HIS 38 HB2 0.06 -0.08 0.06 -0.04 3.26 3.26 1jr6A19 HIS 38 HB3 0.07 0.02 -0.02 -0.04 3.20 3.23 1jr6A19 HIS 38 HD2 0.04 0.29 -0.65 -0.04 6.97 6.60 1jr6A19 HIS 38 HE1 0.05 -0.04 -0.20 -0.04 7.75 7.52 1jr6A19 LEU 39 H 0.04 0.49 0.35 -0.55 8.37 8.70 1jr6A19 LEU 39 HA -0.25 0.29 1.12 -0.75 4.35 4.75 1jr6A19 LEU 39 HB2 -1.80 -0.04 0.03 -0.04 1.64 -0.21 1jr6A19 LEU 39 HB3 -0.55 0.01 0.22 -0.04 1.64 1.29 1jr6A19 LEU 39 HG -0.87 0.02 -0.30 -0.04 1.64 0.45 1jr6A19 LEU 39 HD13 -0.55 0.06 0.04 -0.04 0.93 0.43 1jr6A19 LEU 39 HD23 -0.60 -0.02 -0.04 -0.04 0.89 0.19 1jr6A19 ILE 40 H -0.15 0.89 0.42 -0.55 8.25 8.86 1jr6A19 ILE 40 HA -0.01 0.15 0.97 -0.75 4.18 4.54 1jr6A19 ILE 40 HB -0.09 -0.14 0.15 -0.04 1.89 1.77 1jr6A19 ILE 40 HG12 -0.08 -0.00 -0.18 -0.04 1.49 1.18 1jr6A19 ILE 40 HG13 -0.05 0.03 -0.27 -0.04 1.21 0.89 1jr6A19 ILE 40 HG23 -0.22 0.03 -0.10 -0.04 0.93 0.60 1jr6A19 ILE 40 HD13 -0.17 -0.00 -0.15 -0.04 0.88 0.52 1jr6A19 PHE 41 H 0.25 0.64 0.34 -0.55 8.34 9.02 1jr6A19 PHE 41 HA 0.08 0.46 0.92 -0.75 4.62 5.32 1jr6A19 PHE 41 HB2 0.15 -0.00 0.21 -0.04 3.15 3.47 1jr6A19 PHE 41 HB3 0.12 -0.12 0.05 -0.04 3.06 3.07 1jr6A19 PHE 41 HD2 0.07 -0.02 0.02 -0.04 7.28 7.30 1jr6A19 PHE 41 HE2 -0.07 0.07 -0.08 -0.04 7.38 7.26 1jr6A19 PHE 41 HZ -0.12 -0.02 -0.08 -0.04 7.32 7.06 1jr6A19 CYS 42 H 0.24 0.30 -0.06 -0.55 8.50 8.43 1jr6A19 CYS 42 HA 0.34 0.19 0.87 -0.75 4.58 5.23 1jr6A19 CYS 42 HB2 0.16 0.03 -0.13 -0.04 2.97 2.99 1jr6A19 CYS 42 HB3 0.10 -0.12 -0.02 -0.04 2.97 2.89 1jr6A19 HIS 43 H -0.28 0.16 0.18 -0.55 8.41 7.92 1jr6A19 HIS 43 HA 0.07 0.12 0.88 -0.75 4.63 4.95 1jr6A19 HIS 43 HB2 -0.04 -0.10 0.17 -0.04 3.26 3.26 1jr6A19 HIS 43 HB3 -0.05 0.34 0.16 -0.04 3.20 3.61 1jr6A19 HIS 43 HD2 -0.67 0.04 0.05 -0.04 6.97 6.34 1jr6A19 HIS 43 HE1 -0.03 -0.03 -0.07 -0.04 7.75 7.58 1jr6A19 SER 44 H -0.32 0.06 0.03 -0.55 8.46 7.68 1jr6A19 SER 44 HA 0.05 0.23 0.97 -0.75 4.49 4.98 1jr6A19 SER 44 HB2 0.01 -0.13 0.02 -0.04 3.95 3.80 1jr6A19 SER 44 HB3 0.12 0.18 -0.03 -0.04 3.93 4.15 1jr6A19 LYS 45 H -0.02 0.25 0.16 -0.55 8.42 8.25 1jr6A19 LYS 45 HA -0.10 0.12 0.43 -0.75 4.32 4.01 1jr6A19 LYS 45 HB2 -0.08 0.02 0.19 -0.04 1.87 1.95 1jr6A19 LYS 45 HB3 -0.23 0.08 0.03 -0.04 1.79 1.63 1jr6A19 LYS 45 HG2 -0.83 0.01 0.02 -0.04 1.46 0.62 1jr6A19 LYS 45 HG3 -0.06 -0.09 0.05 -0.04 1.46 1.32 1jr6A19 LYS 45 HD2 -0.29 0.00 -0.02 -0.04 1.69 1.35 1jr6A19 LYS 45 HD3 -0.98 0.08 -0.06 -0.04 1.68 0.69 1jr6A19 LYS 45 HE2 0.21 0.25 0.00 -0.04 2.99 3.41 1jr6A19 LYS 45 HE3 0.02 -0.14 0.06 -0.04 2.99 2.90 1jr6A19 LYS 46 H -0.07 0.10 -0.01 -0.55 8.42 7.88 1jr6A19 LYS 46 HA -0.10 0.14 0.38 -0.75 4.32 3.99 1jr6A19 LYS 46 HB2 -0.01 -0.07 0.08 -0.04 1.87 1.83 1jr6A19 LYS 46 HB3 -0.02 0.09 -0.01 -0.04 1.79 1.81 1jr6A19 LYS 46 HG2 -0.03 0.09 0.04 -0.04 1.46 1.52 1jr6A19 LYS 46 HG3 -0.08 -0.02 0.04 -0.04 1.46 1.37 1jr6A19 LYS 46 HD2 -0.03 -0.11 0.08 -0.04 1.69 1.59 1jr6A19 LYS 46 HD3 -0.00 0.04 0.04 -0.04 1.68 1.71 1jr6A19 LYS 46 HE2 -0.01 0.04 0.02 -0.04 2.99 3.01 1jr6A19 LYS 46 HE3 -0.02 0.04 0.02 -0.04 2.99 2.99 1jr6A19 LYS 47 H -0.01 0.04 -0.44 -0.55 8.42 7.44 1jr6A19 LYS 47 HA 0.01 0.10 0.42 -0.75 4.32 4.10 1jr6A19 LYS 47 HB2 0.04 -0.03 0.05 -0.04 1.87 1.88 1jr6A19 LYS 47 HB3 0.05 0.08 0.03 -0.04 1.79 1.90 1jr6A19 LYS 47 HG2 -0.02 0.02 -0.04 -0.04 1.46 1.38 1jr6A19 LYS 47 HG3 0.02 -0.01 0.03 -0.04 1.46 1.45 1jr6A19 LYS 47 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.62 1jr6A19 LYS 47 HD3 -0.32 -0.01 -0.01 -0.04 1.68 1.30 1jr6A19 LYS 47 HE2 -0.04 0.00 0.01 -0.04 2.99 2.92 1jr6A19 LYS 47 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 1jr6A19 CYS 48 H 0.02 0.23 -0.30 -0.55 8.50 7.90 1jr6A19 CYS 48 HA 0.09 0.06 0.34 -0.75 4.58 4.32 1jr6A19 CYS 48 HB2 0.09 0.17 0.14 -0.04 2.97 3.33 1jr6A19 CYS 48 HB3 0.25 0.01 0.04 -0.04 2.97 3.24 1jr6A19 ASP 49 H -0.01 0.30 -0.37 -0.55 8.40 7.77 1jr6A19 ASP 49 HA 0.10 0.05 0.42 -0.75 4.63 4.45 1jr6A19 ASP 49 HB2 -0.04 0.11 0.19 -0.04 2.71 2.93 1jr6A19 ASP 49 HB3 0.01 0.02 0.01 -0.04 2.70 2.70 1jr6A19 GLU 50 H 0.01 0.33 -0.08 -0.55 8.60 8.31 1jr6A19 GLU 50 HA 0.01 0.06 0.48 -0.75 4.29 4.09 1jr6A19 GLU 50 HB2 0.00 -0.00 0.15 -0.04 2.09 2.20 1jr6A19 GLU 50 HB3 0.00 0.01 0.04 -0.04 1.99 2.00 1jr6A19 GLU 50 HG2 0.00 -0.05 0.02 -0.04 2.34 2.26 1jr6A19 GLU 50 HG3 -0.00 0.13 0.10 -0.04 2.34 2.53 1jr6A19 LEU 51 H 0.02 0.73 0.02 -0.55 8.37 8.60 1jr6A19 LEU 51 HA -0.01 0.02 0.34 -0.75 4.35 3.95 1jr6A19 LEU 51 HB2 0.04 -0.01 0.08 -0.04 1.64 1.71 1jr6A19 LEU 51 HB3 0.03 -0.02 0.05 -0.04 1.64 1.65 1jr6A19 LEU 51 HG -0.05 -0.07 -0.10 -0.04 1.64 1.38 1jr6A19 LEU 51 HD13 -0.11 0.00 -0.25 -0.04 0.93 0.53 1jr6A19 LEU 51 HD23 -0.09 -0.00 0.01 -0.04 0.89 0.77 1jr6A19 ALA 52 H 0.03 0.47 -0.38 -0.55 8.40 7.98 1jr6A19 ALA 52 HA 0.01 0.02 0.40 -0.75 4.34 4.01 1jr6A19 ALA 52 HB3 0.05 0.03 -0.13 -0.04 1.41 1.32 1jr6A19 ALA 53 H 0.03 0.45 -0.01 -0.55 8.40 8.32 1jr6A19 ALA 53 HA 0.01 0.03 0.45 -0.75 4.34 4.09 1jr6A19 ALA 53 HB3 0.02 0.01 0.17 -0.04 1.41 1.56 1jr6A19 LYS 54 H 0.00 0.67 -0.21 -0.55 8.42 8.34 1jr6A19 LYS 54 HA -0.00 -0.01 0.38 -0.75 4.32 3.93 1jr6A19 LYS 54 HB2 -0.00 0.04 0.10 -0.04 1.87 1.97 1jr6A19 LYS 54 HB3 -0.01 0.09 0.11 -0.04 1.79 1.94 1jr6A19 LYS 54 HG2 -0.01 -0.05 -0.03 -0.04 1.46 1.32 1jr6A19 LYS 54 HG3 -0.01 -0.04 0.00 -0.04 1.46 1.38 1jr6A19 LYS 54 HD2 -0.02 0.06 -0.03 -0.04 1.69 1.66 1jr6A19 LYS 54 HD3 -0.02 -0.04 -0.13 -0.04 1.68 1.45 1jr6A19 LYS 54 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1jr6A19 LYS 54 HE3 -0.01 0.01 0.03 -0.04 2.99 2.99 1jr6A19 LEU 55 H -0.01 0.41 -0.31 -0.55 8.37 7.91 1jr6A19 LEU 55 HA -0.02 -0.07 0.40 -0.75 4.35 3.91 1jr6A19 LEU 55 HB2 -0.01 0.22 0.28 -0.04 1.64 2.08 1jr6A19 LEU 55 HB3 -0.00 0.06 -0.00 -0.04 1.64 1.65 1jr6A19 LEU 55 HG -0.02 -0.06 -0.07 -0.04 1.64 1.45 1jr6A19 LEU 55 HD13 -0.05 -0.03 -0.01 -0.04 0.93 0.81 1jr6A19 LEU 55 HD23 -0.05 0.03 -0.04 -0.04 0.89 0.79 1jr6A19 VAL 56 H 0.00 0.38 -0.17 -0.55 8.24 7.90 1jr6A19 VAL 56 HA 0.00 0.20 0.47 -0.75 4.13 4.05 1jr6A19 VAL 56 HB 0.01 0.28 0.25 -0.04 2.12 2.61 1jr6A19 VAL 56 HG13 0.00 -0.03 -0.00 -0.04 0.97 0.90 1jr6A19 VAL 56 HG23 0.01 -0.06 0.21 -0.04 0.95 1.06 1jr6A19 ALA 57 H -0.00 0.40 -0.42 -0.55 8.40 7.83 1jr6A19 ALA 57 HA -0.00 0.01 0.49 -0.75 4.34 4.08 1jr6A19 ALA 57 HB3 -0.00 -0.01 0.13 -0.04 1.41 1.48 1jr6A19 LEU 58 H -0.01 0.40 -0.03 -0.55 8.37 8.18 1jr6A19 LEU 58 HA -0.01 0.00 0.46 -0.75 4.35 4.05 1jr6A19 LEU 58 HB2 -0.01 0.14 0.27 -0.04 1.64 1.99 1jr6A19 LEU 58 HB3 -0.02 -0.09 0.00 -0.04 1.64 1.50 1jr6A19 LEU 58 HG -0.02 -0.08 -0.04 -0.04 1.64 1.45 1jr6A19 LEU 58 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 1jr6A19 LEU 58 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.71 1jr6A19 GLY 59 H -0.00 0.39 -0.27 -0.55 8.43 8.00 1jr6A19 GLY 59 HA2 -0.00 0.04 0.24 -0.51 4.01 3.78 1jr6A19 GLY 59 HA3 -0.00 0.12 0.85 -0.51 4.01 4.46 1jr6A19 ILE 60 H -0.00 0.37 0.12 -0.55 8.25 8.19 1jr6A19 ILE 60 HA 0.01 0.15 0.83 -0.75 4.18 4.42 1jr6A19 ILE 60 HB -0.01 -0.06 -0.03 -0.04 1.89 1.76 1jr6A19 ILE 60 HG12 -0.00 0.02 -0.20 -0.04 1.49 1.27 1jr6A19 ILE 60 HG13 -0.01 -0.03 -0.28 -0.04 1.21 0.85 1jr6A19 ILE 60 HG23 0.02 0.02 -0.18 -0.04 0.93 0.74 1jr6A19 ILE 60 HD13 -0.03 -0.01 -0.18 -0.04 0.88 0.61 1jr6A19 ASN 61 H 0.02 0.44 0.27 -0.55 8.53 8.71 1jr6A19 ASN 61 HA 0.01 0.10 0.70 -0.75 4.76 4.82 1jr6A19 ASN 61 HB2 0.01 -0.00 0.13 -0.04 2.88 2.97 1jr6A19 ASN 61 HB3 0.02 0.08 0.34 -0.04 2.79 3.18 1jr6A19 ASN 61 HD21 0.01 -0.00 -0.03 -0.04 7.03 6.97 1jr6A19 ASN 61 HD22 0.01 0.04 0.06 -0.04 7.74 7.81 1jr6A19 ALA 62 H 0.02 0.26 0.23 -0.55 8.40 8.36 1jr6A19 ALA 62 HA 0.04 0.37 1.20 -0.75 4.34 5.19 1jr6A19 ALA 62 HB3 0.01 0.06 0.11 -0.04 1.41 1.54 1jr6A19 VAL 63 H 0.05 0.55 0.44 -0.55 8.24 8.73 1jr6A19 VAL 63 HA 0.04 0.20 0.89 -0.75 4.13 4.50 1jr6A19 VAL 63 HB 0.08 -0.06 0.04 -0.04 2.12 2.13 1jr6A19 VAL 63 HG13 0.09 -0.06 -0.17 -0.04 0.97 0.79 1jr6A19 VAL 63 HG23 0.05 0.07 -0.47 -0.04 0.95 0.56 1jr6A19 ALA 64 H 0.05 0.21 0.13 -0.55 8.40 8.23 1jr6A19 ALA 64 HA 0.10 0.52 1.14 -0.75 4.34 5.34 1jr6A19 ALA 64 HB3 0.23 0.01 -0.01 -0.04 1.41 1.59 1jr6A19 TYR 65 H 0.14 0.32 0.08 -0.55 8.29 8.28 1jr6A19 TYR 65 HA -0.37 0.19 0.84 -0.75 4.56 4.47 1jr6A19 TYR 65 HB2 -0.04 0.01 -0.09 -0.04 3.06 2.89 1jr6A19 TYR 65 HB3 -0.03 -0.13 0.01 -0.04 2.98 2.79 1jr6A19 TYR 65 HD2 -0.03 -0.15 -0.28 -0.04 7.15 6.65 1jr6A19 TYR 65 HE2 -0.00 0.00 -0.15 -0.04 6.85 6.66 1jr6A19 TYR 66 H -0.94 0.30 0.09 -0.55 8.29 7.19 1jr6A19 TYR 66 HA 0.10 -0.05 0.58 -0.75 4.56 4.43 1jr6A19 TYR 66 HB2 0.02 -0.09 0.12 -0.04 3.06 3.06 1jr6A19 TYR 66 HB3 0.04 0.02 -0.06 -0.04 2.98 2.93 1jr6A19 TYR 66 HD2 -0.02 0.13 -0.44 -0.04 7.15 6.78 1jr6A19 TYR 66 HE2 -0.03 0.07 -0.12 -0.04 6.85 6.72 1jr6A19 ARG 67 H 0.23 0.05 0.10 -0.55 8.46 8.29 1jr6A19 ARG 67 HA 0.09 0.03 0.40 -0.75 4.34 4.10 1jr6A19 ARG 67 HB2 0.09 -0.02 0.14 -0.04 1.90 2.07 1jr6A19 ARG 67 HB3 0.11 -0.02 0.16 -0.04 1.80 2.01 1jr6A19 ARG 67 HG2 0.06 0.04 -0.15 -0.04 1.67 1.58 1jr6A19 ARG 67 HG3 0.06 0.01 -0.00 -0.04 1.67 1.69 1jr6A19 ARG 67 HD2 0.05 -0.02 0.02 -0.04 3.22 3.24 1jr6A19 ARG 67 HD3 0.04 -0.01 0.01 -0.04 3.22 3.22 1jr6A19 GLY 68 H 0.03 0.10 0.22 -0.55 8.43 8.23 1jr6A19 GLY 68 HA2 -0.01 0.03 0.36 -0.51 4.01 3.88 1jr6A19 GLY 68 HA3 0.03 0.04 0.45 -0.51 4.01 4.03 1jr6A19 LEU 69 H -0.24 0.12 0.09 -0.55 8.37 7.80 1jr6A19 LEU 69 HA -0.27 0.19 0.90 -0.75 4.35 4.42 1jr6A19 LEU 69 HB2 -0.95 -0.02 -0.13 -0.04 1.64 0.50 1jr6A19 LEU 69 HB3 -1.28 -0.00 0.06 -0.04 1.64 0.38 1jr6A19 LEU 69 HG -1.31 0.02 0.27 -0.04 1.64 0.59 1jr6A19 LEU 69 HD13 -0.52 -0.05 -0.06 -0.04 0.93 0.27 1jr6A19 LEU 69 HD23 -0.43 -0.01 0.12 -0.04 0.89 0.54 1jr6A19 ASP 70 H -0.21 0.13 0.13 -0.55 8.40 7.90 1jr6A19 ASP 70 HA -0.07 0.10 0.58 -0.75 4.63 4.48 1jr6A19 ASP 70 HB2 -0.06 -0.00 0.00 -0.04 2.71 2.61 1jr6A19 ASP 70 HB3 -0.03 0.06 0.01 -0.04 2.70 2.70 1jr6A19 VAL 71 H -0.00 0.13 0.12 -0.55 8.24 7.94 1jr6A19 VAL 71 HA 0.18 -0.03 0.38 -0.75 4.13 3.91 1jr6A19 VAL 71 HB 0.01 0.07 0.03 -0.04 2.12 2.19 1jr6A19 VAL 71 HG13 0.05 0.01 0.06 -0.04 0.97 1.05 1jr6A19 VAL 71 HG23 -0.00 -0.01 0.12 -0.04 0.95 1.01 1jr6A19 SER 72 H 0.12 -0.04 0.26 -0.55 8.46 8.25 1jr6A19 SER 72 HA 0.01 0.20 0.78 -0.75 4.49 4.73 1jr6A19 SER 72 HB2 0.03 -0.07 0.05 -0.04 3.95 3.91 1jr6A19 SER 72 HB3 0.02 -0.01 -0.01 -0.04 3.93 3.88 1jr6A19 VAL 73 H 0.12 -0.10 0.11 -0.55 8.24 7.81 1jr6A19 VAL 73 HA 0.06 -0.00 0.27 -0.75 4.13 3.71 1jr6A19 VAL 73 HB 0.07 0.01 0.06 -0.04 2.12 2.22 1jr6A19 VAL 73 HG13 0.14 0.01 -0.16 -0.04 0.97 0.92 1jr6A19 VAL 73 HG23 0.16 -0.02 -0.05 -0.04 0.95 1.00 1jr6A19 ILE 74 H 0.03 0.11 0.05 -0.55 8.25 7.88 1jr6A19 ILE 74 HA -0.03 0.24 0.81 -0.75 4.18 4.45 1jr6A19 ILE 74 HB -0.02 -0.07 0.01 -0.04 1.89 1.77 1jr6A19 ILE 74 HG12 0.01 0.12 0.02 -0.04 1.49 1.59 1jr6A19 ILE 74 HG13 0.01 -0.06 0.22 -0.04 1.21 1.34 1jr6A19 ILE 74 HG23 -0.01 0.05 -0.37 -0.04 0.93 0.55 1jr6A19 ILE 74 HD13 -0.01 -0.04 0.02 -0.04 0.88 0.81 1jr6A19 PRO 75 HA -0.08 0.12 0.53 -0.51 4.44 4.51 1jr6A19 PRO 75 HB2 -0.10 0.09 0.23 -0.04 2.28 2.45 1jr6A19 PRO 75 HB3 -0.12 0.01 0.06 -0.04 2.02 1.93 1jr6A19 PRO 75 HG2 -0.05 0.06 0.00 -0.04 2.03 2.00 1jr6A19 PRO 75 HG3 -0.01 0.04 -0.02 -0.04 2.03 2.01 1jr6A19 PRO 75 HD2 -0.06 0.12 0.02 -0.04 3.68 3.73 1jr6A19 PRO 75 HD3 -0.03 0.16 -0.13 -0.04 3.65 3.60 1jr6A19 THR 76 H -0.03 0.15 -0.66 -0.55 8.28 7.19 1jr6A19 THR 76 HA -0.04 0.24 0.79 -0.75 4.39 4.61 1jr6A19 THR 76 HB -0.03 -0.01 0.05 -0.04 4.32 4.29 1jr6A19 THR 76 HG23 -0.04 0.01 -0.20 -0.04 1.22 0.95 1jr6A19 ASN 77 H -0.03 0.05 -0.01 -0.55 8.53 8.00 1jr6A19 ASN 77 HA -0.02 0.19 0.70 -0.75 4.76 4.88 1jr6A19 ASN 77 HB2 -0.01 0.06 0.04 -0.04 2.88 2.93 1jr6A19 ASN 77 HB3 -0.01 -0.12 0.09 -0.04 2.79 2.72 1jr6A19 ASN 77 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.99 1jr6A19 ASN 77 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.70 1jr6A19 GLY 78 H -0.01 0.08 0.09 -0.55 8.43 8.05 1jr6A19 GLY 78 HA2 -0.01 0.09 0.36 -0.51 4.01 3.94 1jr6A19 GLY 78 HA3 -0.00 -0.01 0.36 -0.51 4.01 3.85 1jr6A19 ASP 79 H 0.00 0.08 -0.03 -0.55 8.40 7.91 1jr6A19 ASP 79 HA 0.00 0.16 0.60 -0.75 4.63 4.63 1jr6A19 ASP 79 HB2 0.03 -0.08 0.17 -0.04 2.71 2.79 1jr6A19 ASP 79 HB3 0.06 0.17 0.10 -0.04 2.70 2.99 1jr6A19 VAL 80 H -0.00 0.20 0.02 -0.55 8.24 7.91 1jr6A19 VAL 80 HA 0.03 0.30 1.13 -0.75 4.13 4.84 1jr6A19 VAL 80 HB 0.01 -0.05 0.01 -0.04 2.12 2.04 1jr6A19 VAL 80 HG13 -0.02 -0.05 0.08 -0.04 0.97 0.94 1jr6A19 VAL 80 HG23 0.04 0.00 -0.11 -0.04 0.95 0.84 1jr6A19 VAL 81 H 0.06 0.91 0.43 -0.55 8.24 9.09 1jr6A19 VAL 81 HA 0.18 0.01 1.21 -0.75 4.13 4.78 1jr6A19 VAL 81 HB 0.06 -0.03 0.02 -0.04 2.12 2.13 1jr6A19 VAL 81 HG13 0.15 -0.02 -0.08 -0.04 0.97 0.97 1jr6A19 VAL 81 HG23 0.03 -0.04 -0.02 -0.04 0.95 0.88 1jr6A19 VAL 82 H 0.21 0.58 0.40 -0.55 8.24 8.88 1jr6A19 VAL 82 HA 0.06 0.03 0.91 -0.75 4.13 4.38 1jr6A19 VAL 82 HB 0.01 -0.02 0.23 -0.04 2.12 2.30 1jr6A19 VAL 82 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.85 1jr6A19 VAL 82 HG23 0.26 0.02 -0.10 -0.04 0.95 1.09 1jr6A19 VAL 83 H 0.02 0.90 0.44 -0.55 8.24 9.06 1jr6A19 VAL 83 HA -0.09 0.26 1.23 -0.75 4.13 4.77 1jr6A19 VAL 83 HB -0.03 -0.03 0.02 -0.04 2.12 2.04 1jr6A19 VAL 83 HG13 -0.05 0.03 -0.20 -0.04 0.97 0.70 1jr6A19 VAL 83 HG23 0.04 0.02 0.12 -0.04 0.95 1.09 1jr6A19 ALA 84 H -0.20 0.53 0.32 -0.55 8.40 8.51 1jr6A19 ALA 84 HA 0.12 0.14 1.04 -0.75 4.34 4.89 1jr6A19 ALA 84 HB3 0.04 -0.05 0.03 -0.04 1.41 1.40 1jr6A19 THR 85 H 0.18 0.29 0.26 -0.55 8.28 8.46 1jr6A19 THR 85 HA 0.32 0.22 0.80 -0.75 4.39 4.98 1jr6A19 THR 85 HB 0.17 0.07 0.08 -0.04 4.32 4.59 1jr6A19 THR 85 HG23 0.18 -0.02 0.14 -0.04 1.22 1.47 1jr6A19 ASP 86 H 0.15 0.17 0.17 -0.55 8.40 8.35 1jr6A19 ASP 86 HA 0.16 0.15 0.47 -0.75 4.63 4.65 1jr6A19 ASP 86 HB2 0.06 0.09 0.09 -0.04 2.71 2.91 1jr6A19 ASP 86 HB3 0.07 0.02 0.10 -0.04 2.70 2.85 1jr6A19 ALA 87 H 0.17 -0.04 -0.44 -0.55 8.40 7.55 1jr6A19 ALA 87 HA 0.15 0.10 0.24 -0.75 4.34 4.08 1jr6A19 ALA 87 HB3 0.27 0.02 -0.23 -0.04 1.41 1.42 1jr6A19 LEU 88 H 0.11 0.11 -0.38 -0.55 8.37 7.67 1jr6A19 LEU 88 HA -0.32 0.08 0.30 -0.75 4.35 3.65 1jr6A19 LEU 88 HB2 -0.09 -0.06 0.00 -0.04 1.64 1.45 1jr6A19 LEU 88 HB3 -0.15 -0.04 -0.07 -0.04 1.64 1.34 1jr6A19 LEU 88 HG -0.37 0.11 0.01 -0.04 1.64 1.34 1jr6A19 LEU 88 HD13 -0.42 -0.02 -0.07 -0.04 0.93 0.38 1jr6A19 LEU 88 HD23 -0.27 0.00 -0.07 -0.04 0.89 0.52 1jr6A19 MET 89 H 0.04 -0.00 -0.59 -0.55 8.47 7.38 1jr6A19 MET 89 HA 0.02 -0.06 0.21 -0.75 4.52 3.93 1jr6A19 MET 89 HB2 0.01 0.12 -0.54 -0.04 2.15 1.71 1jr6A19 MET 89 HB3 -0.02 0.00 0.07 -0.04 2.03 2.04 1jr6A19 MET 89 HG2 0.03 0.07 0.07 -0.04 2.63 2.76 1jr6A19 MET 89 HG3 0.02 -0.06 -0.01 -0.04 2.56 2.48 1jr6A19 MET 89 HE3 -0.00 -0.01 -0.04 -0.04 2.10 2.00 1jr6A19 THR 90 H -0.11 -0.10 -0.61 -0.55 8.28 6.92 1jr6A19 THR 90 HA -0.29 -0.07 0.18 -0.75 4.39 3.46 1jr6A19 THR 90 HB -0.10 0.01 0.07 -0.04 4.32 4.26 1jr6A19 THR 90 HG23 0.01 -0.02 -0.19 -0.04 1.22 0.99 1jr6A19 GLY 91 H -0.13 0.15 0.11 -0.55 8.43 8.02 1jr6A19 GLY 91 HA2 -0.05 0.02 0.42 -0.51 4.01 3.88 1jr6A19 GLY 91 HA3 -0.11 0.19 0.76 -0.51 4.01 4.33 1jr6A19 PHE 92 H -0.64 0.37 -0.02 -0.55 8.34 7.50 1jr6A19 PHE 92 HA 0.01 0.18 0.65 -0.75 4.62 4.70 1jr6A19 PHE 92 HB2 -0.01 0.01 0.16 -0.04 3.15 3.27 1jr6A19 PHE 92 HB3 -0.01 -0.02 0.06 -0.04 3.06 3.05 1jr6A19 PHE 92 HD2 -0.01 -0.00 -0.11 -0.04 7.28 7.12 1jr6A19 PHE 92 HE2 -0.08 -0.03 -0.06 -0.04 7.38 7.17 1jr6A19 PHE 92 HZ -0.27 -0.10 -0.05 -0.04 7.32 6.87 1jr6A19 THR 93 H -0.30 -0.04 -0.83 -0.55 8.28 6.56 1jr6A19 THR 93 HA 0.28 0.16 0.52 -0.75 4.39 4.60 1jr6A19 THR 93 HB -0.38 0.01 -0.08 -0.04 4.32 3.84 1jr6A19 THR 93 HG23 -0.13 0.02 -0.14 -0.04 1.22 0.92 1jr6A19 GLY 94 H 0.24 0.09 0.04 -0.55 8.43 8.25 1jr6A19 GLY 94 HA2 0.11 0.18 0.51 -0.51 4.01 4.30 1jr6A19 GLY 94 HA3 0.07 0.17 0.68 -0.51 4.01 4.43 1jr6A19 ASP 95 H 0.13 0.14 -0.71 -0.55 8.40 7.41 1jr6A19 ASP 95 HA -0.02 0.16 0.54 -0.75 4.63 4.56 1jr6A19 ASP 95 HB2 -0.14 0.01 0.16 -0.04 2.71 2.70 1jr6A19 ASP 95 HB3 -0.04 0.05 0.05 -0.04 2.70 2.72 1jr6A19 PHE 96 H 0.21 0.61 -0.29 -0.55 8.34 8.32 1jr6A19 PHE 96 HA -0.11 0.21 0.88 -0.75 4.62 4.84 1jr6A19 PHE 96 HB2 -0.02 0.04 -0.17 -0.04 3.15 2.96 1jr6A19 PHE 96 HB3 -0.05 0.01 0.04 -0.04 3.06 3.02 1jr6A19 PHE 96 HD2 -0.05 -0.10 -0.41 -0.04 7.28 6.69 1jr6A19 PHE 96 HE2 -0.03 -0.06 -0.11 -0.04 7.38 7.13 1jr6A19 PHE 96 HZ 0.00 -0.02 -0.10 -0.04 7.32 7.16 1jr6A19 ASP 97 H -0.24 0.66 0.37 -0.55 8.40 8.64 1jr6A19 ASP 97 HA 0.00 0.08 0.61 -0.75 4.63 4.57 1jr6A19 ASP 97 HB2 -0.61 0.13 0.16 -0.04 2.71 2.34 1jr6A19 ASP 97 HB3 0.06 0.02 0.04 -0.04 2.70 2.77 1jr6A19 SER 98 H 0.10 0.16 0.20 -0.55 8.46 8.37 1jr6A19 SER 98 HA 0.20 0.14 0.81 -0.75 4.49 4.89 1jr6A19 SER 98 HB2 0.20 -0.05 0.06 -0.04 3.95 4.12 1jr6A19 SER 98 HB3 0.32 0.06 -0.41 -0.04 3.93 3.85 1jr6A19 VAL 99 H 0.29 0.60 0.44 -0.55 8.24 9.02 1jr6A19 VAL 99 HA 0.15 0.21 1.08 -0.75 4.13 4.81 1jr6A19 VAL 99 HB 0.50 -0.06 -0.01 -0.04 2.12 2.50 1jr6A19 VAL 99 HG13 0.05 0.07 0.05 -0.04 0.97 1.10 1jr6A19 VAL 99 HG23 0.14 0.04 0.14 -0.04 0.95 1.23 1jr6A19 ILE 100 H 0.12 0.38 0.16 -0.55 8.25 8.37 1jr6A19 ILE 100 HA 0.08 0.34 1.02 -0.75 4.18 4.87 1jr6A19 ILE 100 HB -0.03 -0.07 0.12 -0.04 1.89 1.87 1jr6A19 ILE 100 HG12 -0.06 -0.01 -0.16 -0.04 1.49 1.22 1jr6A19 ILE 100 HG13 0.02 0.03 -0.26 -0.04 1.21 0.97 1jr6A19 ILE 100 HG23 -0.06 0.01 -0.14 -0.04 0.93 0.70 1jr6A19 ILE 100 HD13 0.01 0.00 -0.32 -0.04 0.88 0.53 1jr6A19 ASP 101 H 0.09 0.85 0.44 -0.55 8.40 9.24 1jr6A19 ASP 101 HA 0.39 0.20 1.06 -0.75 4.63 5.52 1jr6A19 ASP 101 HB2 0.52 0.12 -0.04 -0.04 2.71 3.27 1jr6A19 ASP 101 HB3 0.20 -0.04 0.03 -0.04 2.70 2.84 1jr6A19 CYS 102 H 0.27 0.22 0.22 -0.55 8.50 8.67 1jr6A19 CYS 102 HA 0.17 0.17 0.77 -0.75 4.58 4.93 1jr6A19 CYS 102 HB2 0.11 -0.00 0.11 -0.04 2.97 3.16 1jr6A19 CYS 102 HB3 -0.10 0.04 0.15 -0.04 2.97 3.01 1jr6A19 ASN 103 H 0.13 0.05 -0.11 -0.55 8.53 8.06 1jr6A19 ASN 103 HA 0.03 0.00 0.27 -0.75 4.76 4.31 1jr6A19 ASN 103 HB2 0.09 -0.09 -0.54 -0.04 2.88 2.30 1jr6A19 ASN 103 HB3 -0.00 0.00 0.16 -0.04 2.79 2.91 1jr6A19 ASN 103 HD21 -0.17 0.13 0.04 -0.04 7.03 6.99 1jr6A19 ASN 103 HD22 -0.40 -0.07 0.05 -0.04 7.74 7.28 1jr6A19 THR 104 H 0.03 -0.01 -0.64 -0.55 8.28 7.10 1jr6A19 THR 104 HA -0.06 -0.07 0.84 -0.75 4.39 4.36 1jr6A19 THR 104 HB -0.21 0.09 -0.19 -0.04 4.32 3.98 1jr6A19 THR 104 HG23 -0.09 0.07 -0.14 -0.04 1.22 1.02 1jr6A19 SER 105 H -0.04 0.40 -0.08 -0.55 8.46 8.20 1jr6A19 SER 105 HA 0.05 0.07 0.90 -0.75 4.49 4.75 1jr6A19 SER 105 HB2 0.02 -0.04 0.03 -0.04 3.95 3.92 1jr6A19 SER 105 HB3 -0.01 -0.10 -0.10 -0.04 3.93 3.68 1jr6A19 ASP 106 H 0.07 0.08 0.22 -0.55 8.40 8.22 1jr6A19 ASP 106 HA 0.03 0.05 0.39 -0.75 4.63 4.34 1jr6A19 ASP 106 HB2 0.01 -0.06 -0.25 -0.04 2.71 2.37 1jr6A19 ASP 106 HB3 -0.02 0.14 0.16 -0.04 2.70 2.95 1jr6A19 GLY 107 H -0.03 0.10 0.16 -0.55 8.43 8.11 1jr6A19 GLY 107 HA2 -0.11 0.13 0.61 -0.51 4.01 4.13 1jr6A19 GLY 107 HA3 -0.05 -0.03 0.38 -0.51 4.01 3.80 1jr6A19 LYS 108 H -0.08 0.51 -0.58 -0.55 8.42 7.72 1jr6A19 LYS 108 HA -0.06 0.14 0.78 -0.75 4.32 4.43 1jr6A19 LYS 108 HB2 -0.04 -0.02 0.00 -0.04 1.87 1.77 1jr6A19 LYS 108 HB3 -0.04 0.05 0.05 -0.04 1.79 1.82 1jr6A19 LYS 108 HG2 -0.03 -0.02 -0.04 -0.04 1.46 1.33 1jr6A19 LYS 108 HG3 -0.04 0.31 -0.26 -0.04 1.46 1.44 1jr6A19 LYS 108 HD2 -0.03 -0.01 -0.19 -0.04 1.69 1.42 1jr6A19 LYS 108 HD3 -0.03 -0.06 -0.13 -0.04 1.68 1.41 1jr6A19 LYS 108 HE2 -0.02 0.02 -0.04 -0.04 2.99 2.90 1jr6A19 LYS 108 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.92 1jr6A19 PRO 109 HA -0.06 0.05 0.55 -0.51 4.44 4.47 1jr6A19 PRO 109 HB2 -0.04 0.13 0.10 -0.04 2.28 2.43 1jr6A19 PRO 109 HB3 -0.05 0.01 0.14 -0.04 2.02 2.08 1jr6A19 PRO 109 HG2 -0.04 0.04 0.06 -0.04 2.03 2.05 1jr6A19 PRO 109 HG3 -0.04 0.02 0.08 -0.04 2.03 2.05 1jr6A19 PRO 109 HD2 -0.04 0.07 0.23 -0.04 3.68 3.90 1jr6A19 PRO 109 HD3 -0.05 0.14 0.17 -0.04 3.65 3.87 1jr6A19 GLN 110 H -0.04 0.88 0.29 -0.55 8.47 9.06 1jr6A19 GLN 110 HA -0.04 -0.04 0.30 -0.75 4.36 3.84 1jr6A19 GLN 110 HB2 -0.04 -0.10 -0.01 -0.04 2.15 1.97 1jr6A19 GLN 110 HB3 -0.02 -0.20 -0.45 -0.04 2.02 1.32 1jr6A19 GLN 110 HG2 -0.03 -0.06 0.05 -0.04 2.40 2.32 1jr6A19 GLN 110 HG3 -0.04 0.06 0.09 -0.04 2.39 2.46 1jr6A19 GLN 110 HE21 -0.05 -0.07 -0.52 -0.04 6.97 6.28 1jr6A19 GLN 110 HE22 -0.05 -0.01 -0.24 -0.04 7.69 7.35 1jr6A19 ASP 111 H -0.05 0.02 0.14 -0.55 8.40 7.97 1jr6A19 ASP 111 HA -0.04 0.27 0.79 -0.75 4.63 4.90 1jr6A19 ASP 111 HB2 -0.03 -0.04 0.10 -0.04 2.71 2.70 1jr6A19 ASP 111 HB3 -0.03 0.14 0.02 -0.04 2.70 2.79 1jr6A19 ALA 112 H -0.04 0.18 0.14 -0.55 8.40 8.14 1jr6A19 ALA 112 HA -0.04 0.17 0.35 -0.75 4.34 4.07 1jr6A19 ALA 112 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 1jr6A19 VAL 113 H -0.04 0.10 -0.12 -0.55 8.24 7.63 1jr6A19 VAL 113 HA -0.06 0.11 0.41 -0.75 4.13 3.83 1jr6A19 VAL 113 HB -0.05 0.08 0.03 -0.04 2.12 2.13 1jr6A19 VAL 113 HG13 -0.04 0.01 0.01 -0.04 0.97 0.91 1jr6A19 VAL 113 HG23 -0.05 0.01 -0.11 -0.04 0.95 0.76 1jr6A19 SER 114 H -0.06 0.07 -0.45 -0.55 8.46 7.47 1jr6A19 SER 114 HA -0.11 0.04 0.31 -0.75 4.49 3.98 1jr6A19 SER 114 HB2 -0.06 -0.01 0.23 -0.04 3.95 4.07 1jr6A19 SER 114 HB3 -0.07 0.06 0.05 -0.04 3.93 3.93 1jr6A19 ARG 115 H -0.07 0.38 -0.14 -0.55 8.46 8.08 1jr6A19 ARG 115 HA -0.07 0.00 0.43 -0.75 4.34 3.95 1jr6A19 ARG 115 HB2 0.08 0.04 0.04 -0.04 1.90 2.02 1jr6A19 ARG 115 HB3 -0.00 -0.02 0.08 -0.04 1.80 1.81 1jr6A19 ARG 115 HG2 -0.06 0.11 0.16 -0.04 1.67 1.84 1jr6A19 ARG 115 HG3 -0.05 0.03 -0.11 -0.04 1.67 1.49 1jr6A19 ARG 115 HD2 -0.06 -0.03 0.00 -0.04 3.22 3.09 1jr6A19 ARG 115 HD3 -0.05 -0.03 0.05 -0.04 3.22 3.15 1jr6A19 THR 116 H -0.10 0.22 -0.28 -0.55 8.28 7.57 1jr6A19 THR 116 HA -0.18 0.09 0.37 -0.75 4.39 3.92 1jr6A19 THR 116 HB -0.09 -0.00 0.25 -0.04 4.32 4.44 1jr6A19 THR 116 HG23 -0.08 0.02 -0.01 -0.04 1.22 1.11 1jr6A19 GLN 117 H -0.13 0.95 -0.02 -0.55 8.47 8.72 1jr6A19 GLN 117 HA -0.11 0.07 0.44 -0.75 4.36 4.00 1jr6A19 GLN 117 HB2 -0.09 -0.08 0.04 -0.04 2.15 1.97 1jr6A19 GLN 117 HB3 -0.13 0.01 0.07 -0.04 2.02 1.93 1jr6A19 GLN 117 HG2 -0.11 0.06 -0.15 -0.04 2.40 2.16 1jr6A19 GLN 117 HG3 -0.07 -0.01 -0.02 -0.04 2.39 2.25 1jr6A19 GLN 117 HE21 -0.06 -0.00 -0.06 -0.04 6.97 6.80 1jr6A19 GLN 117 HE22 -0.06 -0.06 -0.06 -0.04 7.69 7.47 1jr6A19 ARG 118 H -0.22 0.66 -0.10 -0.55 8.46 8.24 1jr6A19 ARG 118 HA -0.31 -0.01 0.34 -0.75 4.34 3.62 1jr6A19 ARG 118 HB2 -0.25 0.04 0.19 -0.04 1.90 1.85 1jr6A19 ARG 118 HB3 -0.32 -0.07 -0.07 -0.04 1.80 1.30 1jr6A19 ARG 118 HG2 -1.53 -0.04 -0.04 -0.04 1.67 0.02 1jr6A19 ARG 118 HG3 -0.49 0.00 -0.02 -0.04 1.67 1.12 1jr6A19 ARG 118 HD2 -0.28 -0.11 -0.15 -0.04 3.22 2.64 1jr6A19 ARG 118 HD3 -0.20 -0.04 -0.18 -0.04 3.22 2.76 1jr6A19 ARG 119 H -0.39 0.92 0.00 -0.55 8.46 8.45 1jr6A19 ARG 119 HA -1.03 -0.07 0.35 -0.75 4.34 2.83 1jr6A19 ARG 119 HB2 -0.42 0.11 0.12 -0.04 1.90 1.68 1jr6A19 ARG 119 HB3 -0.48 0.06 0.02 -0.04 1.80 1.36 1jr6A19 ARG 119 HG2 -0.20 -0.00 -0.08 -0.04 1.67 1.34 1jr6A19 ARG 119 HG3 -0.36 -0.08 0.01 -0.04 1.67 1.20 1jr6A19 ARG 119 HD2 -0.59 0.05 -0.08 -0.04 3.22 2.56 1jr6A19 ARG 119 HD3 0.34 -0.02 -0.07 -0.04 3.22 3.44 1jr6A19 GLY 120 H -0.24 0.34 -0.45 -0.55 8.43 7.52 1jr6A19 GLY 120 HA2 -0.09 0.03 0.32 -0.51 4.01 3.76 1jr6A19 GLY 120 HA3 -0.11 0.00 0.32 -0.51 4.01 3.72 1jr6A19 ARG 121 H -0.07 0.71 0.29 -0.55 8.46 8.84 1jr6A19 ARG 121 HA -0.00 0.06 0.83 -0.75 4.34 4.48 1jr6A19 ARG 121 HB2 -0.04 0.09 0.05 -0.04 1.90 1.96 1jr6A19 ARG 121 HB3 -0.06 -0.19 -0.01 -0.04 1.80 1.49 1jr6A19 ARG 121 HG2 -0.06 0.16 -0.74 -0.04 1.67 1.00 1jr6A19 ARG 121 HG3 0.12 -0.09 -0.05 -0.04 1.67 1.61 1jr6A19 ARG 121 HD2 0.02 -0.14 -0.04 -0.04 3.22 3.02 1jr6A19 ARG 121 HD3 -0.06 -0.22 0.05 -0.04 3.22 2.95 1jr6A19 THR 122 H 0.01 0.21 0.23 -0.55 8.28 8.19 1jr6A19 THR 122 HA 0.12 0.27 0.77 -0.75 4.39 4.79 1jr6A19 THR 122 HB 0.13 -0.07 -0.13 -0.04 4.32 4.20 1jr6A19 THR 122 HG23 0.10 0.05 -0.03 -0.04 1.22 1.30 1jr6A19 GLY 123 H 0.06 0.35 0.18 -0.55 8.43 8.47 1jr6A19 GLY 123 HA2 0.04 0.03 -0.06 -0.51 4.01 3.51 1jr6A19 GLY 123 HA3 0.06 0.10 0.89 -0.51 4.01 4.54 1jr6A19 ARG 124 H 0.05 0.22 -0.05 -0.55 8.46 8.12 1jr6A19 ARG 124 HA 0.02 0.00 0.35 -0.75 4.34 3.97 1jr6A19 ARG 124 HB2 0.03 0.05 0.12 -0.04 1.90 2.06 1jr6A19 ARG 124 HB3 0.02 -0.05 0.02 -0.04 1.80 1.75 1jr6A19 ARG 124 HG2 0.05 0.12 -0.01 -0.04 1.67 1.79 1jr6A19 ARG 124 HG3 0.05 -0.21 0.06 -0.04 1.67 1.53 1jr6A19 ARG 124 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 1jr6A19 ARG 124 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.11 1jr6A19 GLY 125 H 0.02 0.34 0.43 -0.55 8.43 8.67 1jr6A19 GLY 125 HA2 0.01 -0.05 0.33 -0.51 4.01 3.79 1jr6A19 GLY 125 HA3 0.01 0.11 0.71 -0.51 4.01 4.33 1jr6A19 LYS 126 H 0.02 0.67 0.00 -0.55 8.42 8.56 1jr6A19 LYS 126 HA 0.01 0.02 0.39 -0.75 4.32 3.99 1jr6A19 LYS 126 HB2 0.01 0.01 0.07 -0.04 1.87 1.93 1jr6A19 LYS 126 HB3 0.01 0.22 -0.33 -0.04 1.79 1.65 1jr6A19 LYS 126 HG2 0.02 -0.07 -0.72 -0.04 1.46 0.64 1jr6A19 LYS 126 HG3 0.03 -0.02 -0.58 -0.04 1.46 0.84 1jr6A19 LYS 126 HD2 0.01 -0.02 -0.19 -0.04 1.69 1.45 1jr6A19 LYS 126 HD3 0.01 0.02 -0.13 -0.04 1.68 1.54 1jr6A19 LYS 126 HE2 -0.00 0.08 -0.24 -0.04 2.99 2.79 1jr6A19 LYS 126 HE3 -0.01 0.03 -0.20 -0.04 2.99 2.77 1jr6A19 PRO 127 HA 0.04 0.36 0.87 -0.51 4.44 5.20 1jr6A19 PRO 127 HB2 0.03 0.02 0.17 -0.04 2.28 2.46 1jr6A19 PRO 127 HB3 0.02 -0.03 0.15 -0.04 2.02 2.12 1jr6A19 PRO 127 HG2 0.03 0.02 0.18 -0.04 2.03 2.22 1jr6A19 PRO 127 HG3 0.02 -0.01 0.12 -0.04 2.03 2.12 1jr6A19 PRO 127 HD2 0.02 0.10 0.17 -0.04 3.68 3.94 1jr6A19 PRO 127 HD3 0.02 0.08 0.23 -0.04 3.65 3.94 1jr6A19 GLY 128 H 0.06 0.24 0.13 -0.55 8.43 8.32 1jr6A19 GLY 128 HA2 0.08 0.23 0.55 -0.51 4.01 4.35 1jr6A19 GLY 128 HA3 0.09 -0.10 -0.21 -0.51 4.01 3.27 1jr6A19 ILE 129 H 0.14 0.29 0.32 -0.55 8.25 8.45 1jr6A19 ILE 129 HA 0.15 0.22 1.03 -0.75 4.18 4.82 1jr6A19 ILE 129 HB 0.15 0.05 0.22 -0.04 1.89 2.27 1jr6A19 ILE 129 HG12 0.08 -0.06 -0.04 -0.04 1.49 1.43 1jr6A19 ILE 129 HG13 0.09 0.04 -0.05 -0.04 1.21 1.25 1jr6A19 ILE 129 HG23 0.10 -0.02 -0.12 -0.04 0.93 0.86 1jr6A19 ILE 129 HD13 0.09 0.16 -0.07 -0.04 0.88 1.02 1jr6A19 TYR 130 H 0.25 0.91 0.36 -0.55 8.29 9.26 1jr6A19 TYR 130 HA 0.13 0.12 1.19 -0.75 4.56 5.25 1jr6A19 TYR 130 HB2 0.14 0.03 -0.12 -0.04 3.06 3.07 1jr6A19 TYR 130 HB3 0.18 -0.05 0.15 -0.04 2.98 3.22 1jr6A19 TYR 130 HD2 0.13 0.06 0.11 -0.04 7.15 7.41 1jr6A19 TYR 130 HE2 0.09 -0.06 -0.13 -0.04 6.85 6.70 1jr6A19 ARG 131 H 0.09 0.67 0.34 -0.55 8.46 9.00 1jr6A19 ARG 131 HA -0.18 0.23 0.87 -0.75 4.34 4.50 1jr6A19 ARG 131 HB2 -0.02 -0.05 0.10 -0.04 1.90 1.89 1jr6A19 ARG 131 HB3 -0.11 -0.01 -0.07 -0.04 1.80 1.57 1jr6A19 ARG 131 HG2 0.01 -0.01 -0.40 -0.04 1.67 1.23 1jr6A19 ARG 131 HG3 0.03 0.03 -0.17 -0.04 1.67 1.52 1jr6A19 ARG 131 HD2 -0.05 -0.01 -0.11 -0.04 3.22 3.01 1jr6A19 ARG 131 HD3 -0.07 -0.02 -0.18 -0.04 3.22 2.91 1jr6A19 PHE 132 H -0.79 0.42 0.32 -0.55 8.34 7.74 1jr6A19 PHE 132 HA -0.10 0.30 1.04 -0.75 4.62 5.10 1jr6A19 PHE 132 HB2 -0.11 -0.02 -0.06 -0.04 3.15 2.92 1jr6A19 PHE 132 HB3 -0.48 -0.03 -0.16 -0.04 3.06 2.35 1jr6A19 PHE 132 HD2 -0.15 -0.01 -0.50 -0.04 7.28 6.57 1jr6A19 PHE 132 HE2 -0.01 -0.07 -0.24 -0.04 7.38 7.02 1jr6A19 PHE 132 HZ -0.01 -0.05 -0.13 -0.04 7.32 7.10 1jr6A19 VAL 133 H 0.19 0.24 0.19 -0.55 8.24 8.32 1jr6A19 VAL 133 HA 0.03 0.11 0.52 -0.75 4.13 4.04 1jr6A19 VAL 133 HB 0.10 -0.06 0.26 -0.04 2.12 2.38 1jr6A19 VAL 133 HG13 0.05 0.01 -0.05 -0.04 0.97 0.93 1jr6A19 VAL 133 HG23 0.17 0.00 0.01 -0.04 0.95 1.09 1jr6A19 ALA 134 H 0.18 0.10 -0.02 -0.55 8.40 8.11 1jr6A19 ALA 134 HA 0.17 0.24 0.85 -0.75 4.34 4.84 1jr6A19 ALA 134 HB3 0.04 -0.01 -0.01 -0.04 1.41 1.40 1jr6A19 PRO 135 HA -0.52 0.13 0.39 -0.51 4.44 3.93 1jr6A19 PRO 135 HB2 -0.03 0.01 -0.11 -0.04 2.28 2.11 1jr6A19 PRO 135 HB3 0.11 0.07 0.03 -0.04 2.02 2.19 1jr6A19 PRO 135 HG2 0.03 -0.11 0.12 -0.04 2.03 2.03 1jr6A19 PRO 135 HG3 0.10 0.09 0.07 -0.04 2.03 2.25 1jr6A19 PRO 135 HD2 0.08 0.05 0.21 -0.04 3.68 3.99 1jr6A19 PRO 135 HD3 0.21 0.27 0.19 -0.04 3.65 4.28 1jr6A19 GLY 136 H -0.01 0.08 -0.02 -0.55 8.43 7.93 1jr6A19 GLY 136 HA2 -0.03 -0.03 0.31 -0.51 4.01 3.75 1jr6A19 GLY 136 HA3 -0.05 0.10 0.35 -0.51 4.01 3.90 1jr6A19 GLU 137 H -0.02 0.08 -0.01 -0.55 8.60 8.10 1jr6A19 GLU 137 HA -0.04 0.21 0.63 -0.75 4.29 4.34 1jr6A19 GLU 137 HB2 -0.02 -0.08 0.09 -0.04 2.09 2.05 1jr6A19 GLU 137 HB3 -0.01 0.01 0.21 -0.04 1.99 2.15 1jr6A19 GLU 137 HG2 -0.02 0.07 -0.01 -0.04 2.34 2.34 1jr6A19 GLU 137 HG3 -0.02 0.00 -0.08 -0.04 2.34 2.20 1jr6A19 ARG 138 H -0.04 0.33 -0.09 -0.55 8.46 8.11 1jr6A19 ARG 138 HA -0.02 0.25 0.72 -0.75 4.34 4.54 1jr6A19 ARG 138 HB2 -0.03 0.01 -0.22 -0.04 1.90 1.62 1jr6A19 ARG 138 HB3 -0.03 0.02 0.02 -0.04 1.80 1.77 1jr6A19 ARG 138 HG2 -0.02 -0.06 0.05 -0.04 1.67 1.60 1jr6A19 ARG 138 HG3 -0.02 0.01 0.09 -0.04 1.67 1.71 1jr6A19 ARG 138 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.18 1jr6A19 ARG 138 HD3 -0.02 0.04 -0.03 -0.04 3.22 3.17