============================================================================= 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 0.900 109.569 -13.358 -0.984 -99.200 -91.000 PHE 23 1.000 99.943 4.338 -4.208 -99.200 -91.000 TYR 24 0.840 102.541 6.787 -6.872 -99.200 -91.000 HIS 38 0.900 98.243 -2.181 6.742 -99.200 -91.000 PHE 41 1.000 108.456 -0.189 -0.026 -99.200 -91.000 HIS 43 0.900 106.413 8.271 -8.542 -99.200 -91.000 TYR 65 0.840 112.651 8.006 7.357 -99.200 -91.000 TYR 66 0.840 110.184 12.839 2.484 -99.200 -91.000 PHE 92 1.000 113.046 1.700 12.441 -99.200 -91.000 PHE 96 1.000 106.190 -2.228 8.086 -99.200 -91.000 TYR 130 0.840 104.939 -5.608 -2.932 -99.200 -91.000 PHE 132 1.000 100.895 -6.311 -8.772 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jr6A9 GLY 1 H -0.01 0.00 0.06 -0.55 8.43 7.93 1jr6A9 GLY 1 HA2 -0.01 -0.12 0.23 -0.51 4.01 3.61 1jr6A9 GLY 1 HA3 -0.01 -0.00 0.14 -0.51 4.01 3.63 1jr6A9 SER 2 H -0.02 0.06 0.12 -0.55 8.46 8.08 1jr6A9 SER 2 HA -0.01 0.22 0.82 -0.75 4.49 4.76 1jr6A9 SER 2 HB2 -0.01 -0.04 0.03 -0.04 3.95 3.89 1jr6A9 SER 2 HB3 -0.02 -0.07 -0.07 -0.04 3.93 3.74 1jr6A9 VAL 3 H -0.01 0.18 0.06 -0.55 8.24 7.92 1jr6A9 VAL 3 HA -0.01 0.16 0.88 -0.75 4.13 4.40 1jr6A9 VAL 3 HB -0.01 0.08 -0.00 -0.04 2.12 2.15 1jr6A9 VAL 3 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.72 1jr6A9 VAL 3 HG23 -0.01 -0.01 0.10 -0.04 0.95 1.00 1jr6A9 THR 4 H -0.02 0.14 0.02 -0.55 8.28 7.88 1jr6A9 THR 4 HA -0.01 -0.04 0.37 -0.75 4.39 3.96 1jr6A9 THR 4 HB -0.01 0.12 0.00 -0.04 4.32 4.39 1jr6A9 THR 4 HG23 -0.03 0.02 -0.07 -0.04 1.22 1.09 1jr6A9 VAL 5 H 0.02 0.03 0.15 -0.55 8.24 7.89 1jr6A9 VAL 5 HA 0.04 0.11 0.49 -0.75 4.13 4.02 1jr6A9 VAL 5 HB 0.03 0.00 0.08 -0.04 2.12 2.20 1jr6A9 VAL 5 HG13 -0.01 0.00 0.07 -0.04 0.97 0.99 1jr6A9 VAL 5 HG23 0.12 -0.01 -0.18 -0.04 0.95 0.84 1jr6A9 PRO 6 HA -0.07 0.13 0.45 -0.51 4.44 4.44 1jr6A9 PRO 6 HB2 -0.04 0.04 -0.05 -0.04 2.28 2.19 1jr6A9 PRO 6 HB3 -0.03 0.04 0.06 -0.04 2.02 2.05 1jr6A9 PRO 6 HG2 0.02 -0.05 0.15 -0.04 2.03 2.11 1jr6A9 PRO 6 HG3 0.00 0.06 0.09 -0.04 2.03 2.15 1jr6A9 PRO 6 HD2 0.06 0.07 0.21 -0.04 3.68 3.97 1jr6A9 PRO 6 HD3 0.03 0.20 0.22 -0.04 3.65 4.05 1jr6A9 HIS 7 H 0.08 0.06 0.04 -0.55 8.41 8.06 1jr6A9 HIS 7 HA 0.00 0.03 0.33 -0.75 4.63 4.23 1jr6A9 HIS 7 HB2 0.01 0.02 0.04 -0.04 3.26 3.29 1jr6A9 HIS 7 HB3 -0.00 -0.05 -0.10 -0.04 3.20 3.01 1jr6A9 HIS 7 HD2 0.02 -0.11 0.10 -0.04 6.97 6.94 1jr6A9 HIS 7 HE1 -0.06 -0.04 -0.05 -0.04 7.75 7.56 1jr6A9 PRO 8 HA -0.11 0.17 0.38 -0.51 4.44 4.36 1jr6A9 PRO 8 HB2 -0.02 0.04 0.20 -0.04 2.28 2.46 1jr6A9 PRO 8 HB3 -0.04 0.01 0.06 -0.04 2.02 2.00 1jr6A9 PRO 8 HG2 0.00 0.05 0.03 -0.04 2.03 2.07 1jr6A9 PRO 8 HG3 -0.01 0.01 0.04 -0.04 2.03 2.02 1jr6A9 PRO 8 HD2 0.03 0.08 0.09 -0.04 3.68 3.83 1jr6A9 PRO 8 HD3 -0.02 0.03 -0.00 -0.04 3.65 3.62 1jr6A9 ASN 9 H 0.02 0.70 0.01 -0.55 8.53 8.70 1jr6A9 ASN 9 HA 0.04 0.15 0.84 -0.75 4.76 5.04 1jr6A9 ASN 9 HB2 0.09 -0.07 -0.13 -0.04 2.88 2.72 1jr6A9 ASN 9 HB3 0.18 0.03 0.04 -0.04 2.79 3.01 1jr6A9 ASN 9 HD21 0.05 -0.07 0.04 -0.04 7.03 7.00 1jr6A9 ASN 9 HD22 0.04 0.30 -0.12 -0.04 7.74 7.93 1jr6A9 ILE 10 H 0.07 0.13 0.20 -0.55 8.25 8.10 1jr6A9 ILE 10 HA 0.10 0.25 0.75 -0.75 4.18 4.53 1jr6A9 ILE 10 HB 0.16 0.00 0.07 -0.04 1.89 2.08 1jr6A9 ILE 10 HG12 0.15 0.01 -0.09 -0.04 1.49 1.52 1jr6A9 ILE 10 HG13 0.22 -0.11 -0.05 -0.04 1.21 1.23 1jr6A9 ILE 10 HG23 0.23 -0.03 -0.49 -0.04 0.93 0.59 1jr6A9 ILE 10 HD13 0.23 -0.12 0.03 -0.04 0.88 0.98 1jr6A9 GLU 11 H 0.09 1.08 0.37 -0.55 8.60 9.59 1jr6A9 GLU 11 HA 0.05 0.05 0.56 -0.75 4.29 4.20 1jr6A9 GLU 11 HB2 0.05 0.10 0.09 -0.04 2.09 2.29 1jr6A9 GLU 11 HB3 0.07 -0.10 0.18 -0.04 1.99 2.09 1jr6A9 GLU 11 HG2 0.05 -0.03 -0.17 -0.04 2.34 2.15 1jr6A9 GLU 11 HG3 0.04 -0.01 0.03 -0.04 2.34 2.36 1jr6A9 GLU 12 H 0.07 0.15 0.18 -0.55 8.60 8.46 1jr6A9 GLU 12 HA 0.26 0.16 0.78 -0.75 4.29 4.73 1jr6A9 GLU 12 HB2 0.09 -0.04 0.21 -0.04 2.09 2.31 1jr6A9 GLU 12 HB3 0.23 0.00 0.03 -0.04 1.99 2.22 1jr6A9 GLU 12 HG2 0.01 -0.01 0.01 -0.04 2.34 2.30 1jr6A9 GLU 12 HG3 0.04 0.05 -0.13 -0.04 2.34 2.26 1jr6A9 VAL 13 H 0.22 0.97 0.44 -0.55 8.24 9.32 1jr6A9 VAL 13 HA 0.03 0.16 0.86 -0.75 4.13 4.42 1jr6A9 VAL 13 HB -0.05 -0.08 -0.13 -0.04 2.12 1.82 1jr6A9 VAL 13 HG13 -0.06 -0.02 -0.07 -0.04 0.97 0.77 1jr6A9 VAL 13 HG23 0.04 0.04 -0.28 -0.04 0.95 0.71 1jr6A9 ALA 14 H -0.15 0.16 0.09 -0.55 8.40 7.97 1jr6A9 ALA 14 HA -1.57 0.17 0.90 -0.75 4.34 3.07 1jr6A9 ALA 14 HB3 -0.09 0.01 0.05 -0.04 1.41 1.34 1jr6A9 LEU 15 H -0.56 0.44 0.18 -0.55 8.37 7.87 1jr6A9 LEU 15 HA -0.14 -0.05 0.30 -0.75 4.35 3.70 1jr6A9 LEU 15 HB2 -0.11 -0.07 -0.27 -0.04 1.64 1.15 1jr6A9 LEU 15 HB3 -0.01 0.04 -0.13 -0.04 1.64 1.50 1jr6A9 LEU 15 HG -0.03 0.09 -0.16 -0.04 1.64 1.51 1jr6A9 LEU 15 HD13 -0.18 -0.02 -0.13 -0.04 0.93 0.57 1jr6A9 LEU 15 HD23 0.19 -0.02 -0.25 -0.04 0.89 0.77 1jr6A9 SER 16 H -0.06 0.12 0.17 -0.55 8.46 8.14 1jr6A9 SER 16 HA -0.01 0.24 0.80 -0.75 4.49 4.77 1jr6A9 SER 16 HB2 -0.02 -0.05 0.11 -0.04 3.95 3.95 1jr6A9 SER 16 HB3 -0.04 0.17 -0.16 -0.04 3.93 3.86 1jr6A9 THR 17 H -0.00 0.20 0.11 -0.55 8.28 8.04 1jr6A9 THR 17 HA 0.01 -0.14 0.63 -0.75 4.39 4.13 1jr6A9 THR 17 HB 0.00 0.02 0.15 -0.04 4.32 4.46 1jr6A9 THR 17 HG23 0.02 0.02 -0.00 -0.04 1.22 1.21 1jr6A9 THR 18 H -0.02 0.51 0.16 -0.55 8.28 8.39 1jr6A9 THR 18 HA -0.02 0.06 0.62 -0.75 4.39 4.30 1jr6A9 THR 18 HB -0.04 0.01 0.05 -0.04 4.32 4.30 1jr6A9 THR 18 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 1jr6A9 GLY 19 H -0.02 0.24 0.05 -0.55 8.43 8.16 1jr6A9 GLY 19 HA2 -0.04 -0.07 0.25 -0.51 4.01 3.64 1jr6A9 GLY 19 HA3 -0.05 0.22 -0.04 -0.51 4.01 3.64 1jr6A9 GLU 20 H -0.04 0.09 0.16 -0.55 8.60 8.26 1jr6A9 GLU 20 HA -0.02 0.20 0.78 -0.75 4.29 4.50 1jr6A9 GLU 20 HB2 -0.03 -0.00 0.07 -0.04 2.09 2.09 1jr6A9 GLU 20 HB3 -0.02 0.06 0.08 -0.04 1.99 2.07 1jr6A9 GLU 20 HG2 -0.02 -0.13 -0.34 -0.04 2.34 1.81 1jr6A9 GLU 20 HG3 -0.02 -0.00 0.01 -0.04 2.34 2.29 1jr6A9 ILE 21 H -0.04 0.13 0.01 -0.55 8.25 7.81 1jr6A9 ILE 21 HA -0.01 0.23 0.76 -0.75 4.18 4.41 1jr6A9 ILE 21 HB -0.03 -0.00 -0.01 -0.04 1.89 1.80 1jr6A9 ILE 21 HG12 0.01 -0.04 -0.33 -0.04 1.49 1.10 1jr6A9 ILE 21 HG13 0.00 0.06 -0.08 -0.04 1.21 1.15 1jr6A9 ILE 21 HG23 -0.09 -0.06 0.11 -0.04 0.93 0.85 1jr6A9 ILE 21 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.73 1jr6A9 PRO 22 HA 0.03 0.01 0.35 -0.51 4.44 4.31 1jr6A9 PRO 22 HB2 -0.00 0.02 -0.01 -0.04 2.28 2.24 1jr6A9 PRO 22 HB3 0.01 0.03 0.02 -0.04 2.02 2.03 1jr6A9 PRO 22 HG2 -0.01 -0.03 0.10 -0.04 2.03 2.06 1jr6A9 PRO 22 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 1jr6A9 PRO 22 HD2 -0.00 0.05 0.26 -0.04 3.68 3.94 1jr6A9 PRO 22 HD3 -0.00 0.33 0.11 -0.04 3.65 4.05 1jr6A9 PHE 23 H 0.12 0.76 0.42 -0.55 8.34 9.08 1jr6A9 PHE 23 HA -0.28 0.14 0.74 -0.75 4.62 4.46 1jr6A9 PHE 23 HB2 -0.09 -0.02 -0.05 -0.04 3.15 2.95 1jr6A9 PHE 23 HB3 -0.05 0.00 -0.11 -0.04 3.06 2.86 1jr6A9 PHE 23 HD2 -0.09 0.09 -0.10 -0.04 7.28 7.14 1jr6A9 PHE 23 HE2 0.05 0.01 -0.23 -0.04 7.38 7.17 1jr6A9 PHE 23 HZ 0.19 0.15 -0.13 -0.04 7.32 7.49 1jr6A9 TYR 24 H -1.49 0.13 0.05 -0.55 8.29 6.43 1jr6A9 TYR 24 HA -0.13 0.05 0.35 -0.75 4.56 4.07 1jr6A9 TYR 24 HB2 -0.22 0.01 0.20 -0.04 3.06 3.01 1jr6A9 TYR 24 HB3 -0.11 0.07 0.12 -0.04 2.98 3.02 1jr6A9 TYR 24 HD2 -0.39 0.06 0.02 -0.04 7.15 6.80 1jr6A9 TYR 24 HE2 -0.14 0.06 0.05 -0.04 6.85 6.78 1jr6A9 GLY 25 H 0.04 0.40 0.38 -0.55 8.43 8.70 1jr6A9 GLY 25 HA2 0.05 -0.01 0.30 -0.51 4.01 3.83 1jr6A9 GLY 25 HA3 0.06 0.07 0.41 -0.51 4.01 4.04 1jr6A9 LYS 26 H 0.12 0.04 -1.10 -0.55 8.42 6.92 1jr6A9 LYS 26 HA 0.06 0.18 0.58 -0.75 4.32 4.39 1jr6A9 LYS 26 HB2 0.27 -0.15 -0.30 -0.04 1.87 1.65 1jr6A9 LYS 26 HB3 0.09 0.07 -0.29 -0.04 1.79 1.62 1jr6A9 LYS 26 HG2 0.11 0.02 -0.84 -0.04 1.46 0.71 1jr6A9 LYS 26 HG3 0.15 -0.05 -0.21 -0.04 1.46 1.32 1jr6A9 LYS 26 HD2 0.04 0.32 -0.21 -0.04 1.69 1.80 1jr6A9 LYS 26 HD3 0.03 -0.16 -0.54 -0.04 1.68 0.97 1jr6A9 LYS 26 HE2 0.04 -0.10 -0.07 -0.04 2.99 2.82 1jr6A9 LYS 26 HE3 0.06 0.04 -0.14 -0.04 2.99 2.90 1jr6A9 ALA 27 H 0.02 0.44 0.11 -0.55 8.40 8.42 1jr6A9 ALA 27 HA 0.03 0.10 0.71 -0.75 4.34 4.42 1jr6A9 ALA 27 HB3 -0.00 -0.04 -0.19 -0.04 1.41 1.14 1jr6A9 ILE 28 H -0.02 0.44 0.04 -0.55 8.25 8.16 1jr6A9 ILE 28 HA -0.15 0.09 0.41 -0.75 4.18 3.77 1jr6A9 ILE 28 HB -0.17 0.16 0.11 -0.04 1.89 1.95 1jr6A9 ILE 28 HG12 -0.47 0.02 -0.10 -0.04 1.49 0.91 1jr6A9 ILE 28 HG13 -0.47 -0.05 -0.14 -0.04 1.21 0.51 1jr6A9 ILE 28 HG23 -0.23 -0.03 -0.26 -0.04 0.93 0.37 1jr6A9 ILE 28 HD13 -1.39 -0.01 -0.12 -0.04 0.88 -0.68 1jr6A9 PRO 29 HA -0.06 -0.16 0.68 -0.51 4.44 4.39 1jr6A9 PRO 29 HB2 -0.07 -0.15 0.05 -0.04 2.28 2.07 1jr6A9 PRO 29 HB3 -0.06 0.14 0.03 -0.04 2.02 2.09 1jr6A9 PRO 29 HG2 -0.10 -0.11 0.12 -0.04 2.03 1.90 1jr6A9 PRO 29 HG3 -0.07 0.05 0.12 -0.04 2.03 2.08 1jr6A9 PRO 29 HD2 -0.13 -0.08 0.27 -0.04 3.68 3.70 1jr6A9 PRO 29 HD3 -0.08 0.55 0.50 -0.04 3.65 4.58 1jr6A9 LEU 30 H -0.06 0.12 0.25 -0.55 8.37 8.13 1jr6A9 LEU 30 HA -0.10 0.06 0.35 -0.75 4.35 3.90 1jr6A9 LEU 30 HB2 -0.05 0.02 0.09 -0.04 1.64 1.67 1jr6A9 LEU 30 HB3 -0.05 0.05 0.06 -0.04 1.64 1.65 1jr6A9 LEU 30 HG -0.04 -0.12 0.14 -0.04 1.64 1.58 1jr6A9 LEU 30 HD13 -0.03 0.03 -0.01 -0.04 0.93 0.89 1jr6A9 LEU 30 HD23 -0.06 0.03 -0.01 -0.04 0.89 0.80 1jr6A9 GLU 31 H -0.08 -0.01 -0.66 -0.55 8.60 7.30 1jr6A9 GLU 31 HA -0.07 0.14 0.30 -0.75 4.29 3.91 1jr6A9 GLU 31 HB2 -0.05 0.06 0.02 -0.04 2.09 2.08 1jr6A9 GLU 31 HB3 -0.05 -0.05 0.02 -0.04 1.99 1.87 1jr6A9 GLU 31 HG2 -0.06 -0.02 -0.06 -0.04 2.34 2.17 1jr6A9 GLU 31 HG3 -0.09 -0.03 -0.14 -0.04 2.34 2.04 1jr6A9 VAL 32 H -0.17 0.44 -0.50 -0.55 8.24 7.47 1jr6A9 VAL 32 HA -0.22 0.16 0.54 -0.75 4.13 3.85 1jr6A9 VAL 32 HB -0.20 -0.06 -0.09 -0.04 2.12 1.73 1jr6A9 VAL 32 HG13 -0.13 -0.03 -0.09 -0.04 0.97 0.67 1jr6A9 VAL 32 HG23 -0.23 -0.07 -0.12 -0.04 0.95 0.49 1jr6A9 ILE 33 H -0.28 0.07 -0.14 -0.55 8.25 7.35 1jr6A9 ILE 33 HA -0.76 0.15 0.71 -0.75 4.18 3.53 1jr6A9 ILE 33 HB -0.10 -0.02 -0.07 -0.04 1.89 1.66 1jr6A9 ILE 33 HG12 -0.17 -0.04 -0.02 -0.04 1.49 1.22 1jr6A9 ILE 33 HG13 -0.11 0.12 -0.12 -0.04 1.21 1.06 1jr6A9 ILE 33 HG23 -0.24 -0.01 -0.38 -0.04 0.93 0.26 1jr6A9 ILE 33 HD13 -0.09 -0.01 -0.11 -0.04 0.88 0.63 1jr6A9 LYS 34 H -0.17 0.57 0.18 -0.55 8.42 8.45 1jr6A9 LYS 34 HA 0.03 0.07 0.62 -0.75 4.32 4.29 1jr6A9 LYS 34 HB2 -0.05 -0.15 0.09 -0.04 1.87 1.72 1jr6A9 LYS 34 HB3 -0.04 0.02 -0.09 -0.04 1.79 1.64 1jr6A9 LYS 34 HG2 0.01 -0.03 0.05 -0.04 1.46 1.44 1jr6A9 LYS 34 HG3 -0.01 0.00 -0.11 -0.04 1.46 1.30 1jr6A9 LYS 34 HD2 -0.01 -0.01 -0.10 -0.04 1.69 1.54 1jr6A9 LYS 34 HD3 -0.01 0.02 -0.28 -0.04 1.68 1.37 1jr6A9 LYS 34 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1jr6A9 LYS 34 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1jr6A9 GLY 35 H 0.05 0.15 0.14 -0.55 8.43 8.23 1jr6A9 GLY 35 HA2 0.04 -0.03 0.31 -0.51 4.01 3.82 1jr6A9 GLY 35 HA3 0.06 0.23 0.75 -0.51 4.01 4.53 1jr6A9 GLY 36 H 0.18 0.21 -0.20 -0.55 8.43 8.07 1jr6A9 GLY 36 HA2 0.01 0.02 0.28 -0.51 4.01 3.81 1jr6A9 GLY 36 HA3 -0.01 0.07 0.33 -0.51 4.01 3.89 1jr6A9 ARG 37 H -0.24 0.14 0.15 -0.55 8.46 7.96 1jr6A9 ARG 37 HA -0.02 0.46 1.02 -0.75 4.34 5.05 1jr6A9 ARG 37 HB2 -0.10 -0.01 0.29 -0.04 1.90 2.04 1jr6A9 ARG 37 HB3 0.08 0.01 0.18 -0.04 1.80 2.03 1jr6A9 ARG 37 HG2 -0.01 -0.02 0.10 -0.04 1.67 1.70 1jr6A9 ARG 37 HG3 -0.01 -0.12 0.00 -0.04 1.67 1.50 1jr6A9 ARG 37 HD2 -0.04 -0.03 -0.13 -0.04 3.22 2.98 1jr6A9 ARG 37 HD3 -0.08 -0.00 0.03 -0.04 3.22 3.13 1jr6A9 HIS 38 H 0.06 0.37 0.43 -0.55 8.41 8.72 1jr6A9 HIS 38 HA -0.00 0.08 1.06 -0.75 4.63 5.02 1jr6A9 HIS 38 HB2 -0.08 -0.08 0.09 -0.04 3.26 3.15 1jr6A9 HIS 38 HB3 -0.12 0.04 0.05 -0.04 3.20 3.13 1jr6A9 HIS 38 HD2 -0.02 -0.16 0.08 -0.04 6.97 6.83 1jr6A9 HIS 38 HE1 -0.00 -0.10 -0.79 -0.04 7.75 6.81 1jr6A9 LEU 39 H -0.32 0.46 0.36 -0.55 8.37 8.33 1jr6A9 LEU 39 HA -0.51 0.29 1.17 -0.75 4.35 4.54 1jr6A9 LEU 39 HB2 -1.74 -0.04 0.04 -0.04 1.64 -0.13 1jr6A9 LEU 39 HB3 -0.81 0.01 0.23 -0.04 1.64 1.03 1jr6A9 LEU 39 HG -1.36 -0.05 -0.25 -0.04 1.64 -0.07 1jr6A9 LEU 39 HD13 -0.54 -0.01 0.05 -0.04 0.93 0.38 1jr6A9 LEU 39 HD23 -0.48 0.01 -0.02 -0.04 0.89 0.35 1jr6A9 ILE 40 H -0.27 0.79 0.35 -0.55 8.25 8.58 1jr6A9 ILE 40 HA -0.21 0.15 0.94 -0.75 4.18 4.31 1jr6A9 ILE 40 HB -0.06 -0.13 0.14 -0.04 1.89 1.81 1jr6A9 ILE 40 HG12 -0.20 -0.01 -0.16 -0.04 1.49 1.07 1jr6A9 ILE 40 HG13 -0.14 0.03 -0.25 -0.04 1.21 0.80 1jr6A9 ILE 40 HG23 -0.01 0.03 -0.09 -0.04 0.93 0.82 1jr6A9 ILE 40 HD13 -0.11 -0.00 -0.15 -0.04 0.88 0.58 1jr6A9 PHE 41 H 0.08 0.70 0.37 -0.55 8.34 8.94 1jr6A9 PHE 41 HA 0.08 0.44 0.90 -0.75 4.62 5.29 1jr6A9 PHE 41 HB2 0.09 -0.03 0.25 -0.04 3.15 3.42 1jr6A9 PHE 41 HB3 0.12 -0.12 0.06 -0.04 3.06 3.08 1jr6A9 PHE 41 HD2 0.03 0.07 0.05 -0.04 7.28 7.39 1jr6A9 PHE 41 HE2 0.04 0.13 -0.03 -0.04 7.38 7.48 1jr6A9 PHE 41 HZ -0.00 0.12 -0.02 -0.04 7.32 7.37 1jr6A9 CYS 42 H 0.30 0.32 -0.03 -0.55 8.50 8.54 1jr6A9 CYS 42 HA 0.41 0.18 0.89 -0.75 4.58 5.29 1jr6A9 CYS 42 HB2 0.19 0.05 -0.12 -0.04 2.97 3.05 1jr6A9 CYS 42 HB3 0.12 -0.13 -0.02 -0.04 2.97 2.91 1jr6A9 HIS 43 H -0.14 0.17 0.18 -0.55 8.41 8.08 1jr6A9 HIS 43 HA -0.00 0.15 0.89 -0.75 4.63 4.92 1jr6A9 HIS 43 HB2 -0.11 -0.34 0.19 -0.04 3.26 2.96 1jr6A9 HIS 43 HB3 -0.20 0.36 0.14 -0.04 3.20 3.46 1jr6A9 HIS 43 HD2 -1.76 0.02 0.08 -0.04 6.97 5.27 1jr6A9 HIS 43 HE1 -0.07 0.04 -0.10 -0.04 7.75 7.58 1jr6A9 SER 44 H -0.33 0.08 -0.00 -0.55 8.46 7.65 1jr6A9 SER 44 HA -0.13 0.24 0.95 -0.75 4.49 4.80 1jr6A9 SER 44 HB2 -0.16 -0.13 0.01 -0.04 3.95 3.63 1jr6A9 SER 44 HB3 -0.30 0.16 -0.04 -0.04 3.93 3.72 1jr6A9 LYS 45 H -0.13 0.25 0.14 -0.55 8.42 8.13 1jr6A9 LYS 45 HA -0.28 0.11 0.41 -0.75 4.32 3.81 1jr6A9 LYS 45 HB2 -0.21 0.02 0.14 -0.04 1.87 1.78 1jr6A9 LYS 45 HB3 -0.31 0.04 0.07 -0.04 1.79 1.55 1jr6A9 LYS 45 HG2 -1.91 0.02 -0.09 -0.04 1.46 -0.56 1jr6A9 LYS 45 HG3 -0.69 -0.09 -0.04 -0.04 1.46 0.60 1jr6A9 LYS 45 HD2 -0.17 0.25 -0.09 -0.04 1.69 1.64 1jr6A9 LYS 45 HD3 -0.18 -0.04 0.00 -0.04 1.68 1.42 1jr6A9 LYS 45 HE2 -0.28 -0.09 -0.07 -0.04 2.99 2.51 1jr6A9 LYS 45 HE3 -0.41 0.03 -0.10 -0.04 2.99 2.47 1jr6A9 LYS 46 H -0.15 0.11 -0.01 -0.55 8.42 7.81 1jr6A9 LYS 46 HA -0.11 0.14 0.38 -0.75 4.32 3.98 1jr6A9 LYS 46 HB2 -0.07 -0.07 0.09 -0.04 1.87 1.77 1jr6A9 LYS 46 HB3 -0.05 0.09 -0.01 -0.04 1.79 1.78 1jr6A9 LYS 46 HG2 -0.05 0.09 0.03 -0.04 1.46 1.49 1jr6A9 LYS 46 HG3 -0.10 0.02 0.03 -0.04 1.46 1.36 1jr6A9 LYS 46 HD2 -0.09 -0.15 0.09 -0.04 1.69 1.49 1jr6A9 LYS 46 HD3 -0.05 0.04 0.04 -0.04 1.68 1.67 1jr6A9 LYS 46 HE2 -0.04 0.05 0.02 -0.04 2.99 2.98 1jr6A9 LYS 46 HE3 -0.06 0.04 0.01 -0.04 2.99 2.94 1jr6A9 LYS 47 H -0.08 0.01 -0.44 -0.55 8.42 7.35 1jr6A9 LYS 47 HA -0.03 0.11 0.38 -0.75 4.32 4.03 1jr6A9 LYS 47 HB2 -0.05 0.00 0.04 -0.04 1.87 1.82 1jr6A9 LYS 47 HB3 -0.05 0.05 0.04 -0.04 1.79 1.78 1jr6A9 LYS 47 HG2 -0.14 -0.04 -0.04 -0.04 1.46 1.21 1jr6A9 LYS 47 HG3 -0.08 0.01 -0.15 -0.04 1.46 1.21 1jr6A9 LYS 47 HD2 -0.10 0.05 0.00 -0.04 1.69 1.61 1jr6A9 LYS 47 HD3 -0.04 -0.02 0.00 -0.04 1.68 1.57 1jr6A9 LYS 47 HE2 -0.05 0.04 -0.06 -0.04 2.99 2.88 1jr6A9 LYS 47 HE3 -0.04 -0.07 -0.05 -0.04 2.99 2.78 1jr6A9 CYS 48 H -0.02 0.25 -0.37 -0.55 8.50 7.81 1jr6A9 CYS 48 HA 0.09 0.04 0.34 -0.75 4.58 4.30 1jr6A9 CYS 48 HB2 0.13 0.22 0.14 -0.04 2.97 3.43 1jr6A9 CYS 48 HB3 0.28 0.02 0.07 -0.04 2.97 3.30 1jr6A9 ASP 49 H 0.03 0.30 -0.40 -0.55 8.40 7.79 1jr6A9 ASP 49 HA 0.12 0.03 0.42 -0.75 4.63 4.45 1jr6A9 ASP 49 HB2 0.01 0.18 0.22 -0.04 2.71 3.07 1jr6A9 ASP 49 HB3 0.03 0.01 0.01 -0.04 2.70 2.71 1jr6A9 GLU 50 H 0.01 0.33 -0.09 -0.55 8.60 8.30 1jr6A9 GLU 50 HA 0.01 0.05 0.47 -0.75 4.29 4.07 1jr6A9 GLU 50 HB2 -0.01 0.05 0.11 -0.04 2.09 2.20 1jr6A9 GLU 50 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 1jr6A9 GLU 50 HG2 0.00 -0.07 0.03 -0.04 2.34 2.27 1jr6A9 GLU 50 HG3 -0.01 0.06 0.07 -0.04 2.34 2.42 1jr6A9 LEU 51 H 0.02 0.64 -0.09 -0.55 8.37 8.40 1jr6A9 LEU 51 HA 0.02 0.03 0.33 -0.75 4.35 3.97 1jr6A9 LEU 51 HB2 0.03 0.18 0.08 -0.04 1.64 1.89 1jr6A9 LEU 51 HB3 0.06 0.04 0.03 -0.04 1.64 1.72 1jr6A9 LEU 51 HG 0.14 -0.06 -0.10 -0.04 1.64 1.58 1jr6A9 LEU 51 HD13 0.02 -0.00 -0.18 -0.04 0.93 0.73 1jr6A9 LEU 51 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.88 1jr6A9 ALA 52 H 0.04 0.45 -0.36 -0.55 8.40 7.98 1jr6A9 ALA 52 HA 0.02 0.00 0.36 -0.75 4.34 3.97 1jr6A9 ALA 52 HB3 0.04 0.09 -0.12 -0.04 1.41 1.37 1jr6A9 ALA 53 H 0.03 0.44 0.01 -0.55 8.40 8.33 1jr6A9 ALA 53 HA 0.01 0.04 0.45 -0.75 4.34 4.09 1jr6A9 ALA 53 HB3 0.01 0.04 0.16 -0.04 1.41 1.58 1jr6A9 LYS 54 H 0.01 0.69 -0.18 -0.55 8.42 8.38 1jr6A9 LYS 54 HA 0.00 -0.01 0.38 -0.75 4.32 3.94 1jr6A9 LYS 54 HB2 0.00 -0.00 0.10 -0.04 1.87 1.93 1jr6A9 LYS 54 HB3 0.00 0.07 0.13 -0.04 1.79 1.95 1jr6A9 LYS 54 HG2 -0.00 -0.05 -0.16 -0.04 1.46 1.21 1jr6A9 LYS 54 HG3 -0.00 -0.02 0.00 -0.04 1.46 1.40 1jr6A9 LYS 54 HD2 -0.00 0.06 -0.03 -0.04 1.69 1.67 1jr6A9 LYS 54 HD3 -0.01 -0.05 -0.08 -0.04 1.68 1.50 1jr6A9 LYS 54 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 1jr6A9 LYS 54 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.93 1jr6A9 LEU 55 H 0.00 0.43 -0.28 -0.55 8.37 7.97 1jr6A9 LEU 55 HA -0.01 -0.07 0.40 -0.75 4.35 3.91 1jr6A9 LEU 55 HB2 0.00 0.25 0.29 -0.04 1.64 2.13 1jr6A9 LEU 55 HB3 0.00 0.07 -0.03 -0.04 1.64 1.64 1jr6A9 LEU 55 HG -0.02 -0.06 -0.07 -0.04 1.64 1.45 1jr6A9 LEU 55 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.82 1jr6A9 LEU 55 HD23 -0.02 0.04 -0.06 -0.04 0.89 0.81 1jr6A9 VAL 56 H 0.01 0.43 -0.14 -0.55 8.24 7.99 1jr6A9 VAL 56 HA 0.00 0.20 0.47 -0.75 4.13 4.05 1jr6A9 VAL 56 HB 0.01 0.23 0.25 -0.04 2.12 2.56 1jr6A9 VAL 56 HG13 0.01 -0.03 0.02 -0.04 0.97 0.92 1jr6A9 VAL 56 HG23 0.01 0.00 0.20 -0.04 0.95 1.13 1jr6A9 ALA 57 H 0.00 0.40 -0.38 -0.55 8.40 7.88 1jr6A9 ALA 57 HA -0.00 0.02 0.50 -0.75 4.34 4.10 1jr6A9 ALA 57 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 1jr6A9 LEU 58 H -0.00 0.39 -0.07 -0.55 8.37 8.14 1jr6A9 LEU 58 HA -0.01 0.00 0.46 -0.75 4.35 4.05 1jr6A9 LEU 58 HB2 -0.01 0.14 0.29 -0.04 1.64 2.02 1jr6A9 LEU 58 HB3 -0.02 -0.10 0.01 -0.04 1.64 1.49 1jr6A9 LEU 58 HG -0.02 -0.10 -0.05 -0.04 1.64 1.43 1jr6A9 LEU 58 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.87 1jr6A9 LEU 58 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.72 1jr6A9 GLY 59 H -0.00 0.39 -0.26 -0.55 8.43 8.01 1jr6A9 GLY 59 HA2 0.00 0.05 0.24 -0.51 4.01 3.79 1jr6A9 GLY 59 HA3 -0.00 0.11 0.85 -0.51 4.01 4.46 1jr6A9 ILE 60 H -0.00 0.39 0.13 -0.55 8.25 8.22 1jr6A9 ILE 60 HA 0.01 0.16 0.85 -0.75 4.18 4.45 1jr6A9 ILE 60 HB -0.01 -0.06 -0.02 -0.04 1.89 1.77 1jr6A9 ILE 60 HG12 -0.00 0.02 -0.17 -0.04 1.49 1.30 1jr6A9 ILE 60 HG13 -0.01 -0.02 -0.29 -0.04 1.21 0.85 1jr6A9 ILE 60 HG23 0.01 0.01 -0.19 -0.04 0.93 0.73 1jr6A9 ILE 60 HD13 -0.04 -0.02 -0.12 -0.04 0.88 0.66 1jr6A9 ASN 61 H 0.02 0.48 0.27 -0.55 8.53 8.75 1jr6A9 ASN 61 HA 0.01 0.09 0.68 -0.75 4.76 4.79 1jr6A9 ASN 61 HB2 0.02 -0.00 0.06 -0.04 2.88 2.92 1jr6A9 ASN 61 HB3 0.02 0.15 0.23 -0.04 2.79 3.15 1jr6A9 ASN 61 HD21 0.02 -0.02 -0.15 -0.04 7.03 6.84 1jr6A9 ASN 61 HD22 0.02 0.05 -0.02 -0.04 7.74 7.75 1jr6A9 ALA 62 H 0.01 0.28 0.24 -0.55 8.40 8.38 1jr6A9 ALA 62 HA 0.02 0.39 1.19 -0.75 4.34 5.19 1jr6A9 ALA 62 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 1jr6A9 VAL 63 H 0.03 0.51 0.42 -0.55 8.24 8.64 1jr6A9 VAL 63 HA 0.02 0.18 0.90 -0.75 4.13 4.47 1jr6A9 VAL 63 HB 0.06 -0.09 -0.02 -0.04 2.12 2.03 1jr6A9 VAL 63 HG13 0.02 -0.00 -0.12 -0.04 0.97 0.82 1jr6A9 VAL 63 HG23 0.04 0.09 -0.49 -0.04 0.95 0.55 1jr6A9 ALA 64 H 0.01 0.18 0.17 -0.55 8.40 8.22 1jr6A9 ALA 64 HA 0.09 0.50 1.11 -0.75 4.34 5.28 1jr6A9 ALA 64 HB3 0.19 -0.01 -0.03 -0.04 1.41 1.52 1jr6A9 TYR 65 H 0.15 0.34 0.16 -0.55 8.29 8.38 1jr6A9 TYR 65 HA -0.36 0.21 0.89 -0.75 4.56 4.55 1jr6A9 TYR 65 HB2 -0.03 0.02 -0.16 -0.04 3.06 2.85 1jr6A9 TYR 65 HB3 0.00 -0.10 -0.02 -0.04 2.98 2.81 1jr6A9 TYR 65 HD2 0.00 -0.09 -0.29 -0.04 7.15 6.73 1jr6A9 TYR 65 HE2 0.03 -0.01 -0.13 -0.04 6.85 6.70 1jr6A9 TYR 66 H -0.64 0.34 0.11 -0.55 8.29 7.54 1jr6A9 TYR 66 HA 0.21 -0.04 0.39 -0.75 4.56 4.36 1jr6A9 TYR 66 HB2 0.06 -0.03 0.04 -0.04 3.06 3.10 1jr6A9 TYR 66 HB3 0.09 0.06 -0.03 -0.04 2.98 3.06 1jr6A9 TYR 66 HD2 0.02 0.12 -0.57 -0.04 7.15 6.68 1jr6A9 TYR 66 HE2 -0.02 0.09 -0.23 -0.04 6.85 6.65 1jr6A9 ARG 67 H 0.26 0.07 0.07 -0.55 8.46 8.31 1jr6A9 ARG 67 HA 0.14 0.03 0.40 -0.75 4.34 4.15 1jr6A9 ARG 67 HB2 0.13 -0.05 0.17 -0.04 1.90 2.10 1jr6A9 ARG 67 HB3 0.11 0.03 0.10 -0.04 1.80 2.00 1jr6A9 ARG 67 HG2 0.09 0.00 0.08 -0.04 1.67 1.80 1jr6A9 ARG 67 HG3 0.08 0.02 0.04 -0.04 1.67 1.76 1jr6A9 ARG 67 HD2 0.06 -0.01 -0.07 -0.04 3.22 3.15 1jr6A9 ARG 67 HD3 0.06 0.03 -0.06 -0.04 3.22 3.20 1jr6A9 GLY 68 H 0.07 0.10 0.27 -0.55 8.43 8.32 1jr6A9 GLY 68 HA2 0.03 0.01 0.34 -0.51 4.01 3.89 1jr6A9 GLY 68 HA3 0.09 0.10 0.64 -0.51 4.01 4.33 1jr6A9 LEU 69 H -0.14 0.09 0.17 -0.55 8.37 7.94 1jr6A9 LEU 69 HA -0.23 0.19 0.90 -0.75 4.35 4.46 1jr6A9 LEU 69 HB2 -1.06 0.04 -0.09 -0.04 1.64 0.50 1jr6A9 LEU 69 HB3 -0.99 -0.07 0.11 -0.04 1.64 0.65 1jr6A9 LEU 69 HG -1.26 0.03 0.17 -0.04 1.64 0.54 1jr6A9 LEU 69 HD13 -0.56 -0.06 -0.00 -0.04 0.93 0.27 1jr6A9 LEU 69 HD23 -0.38 -0.02 0.10 -0.04 0.89 0.55 1jr6A9 ASP 70 H -0.25 0.14 0.15 -0.55 8.40 7.90 1jr6A9 ASP 70 HA -0.13 0.11 0.68 -0.75 4.63 4.54 1jr6A9 ASP 70 HB2 -0.10 0.01 0.01 -0.04 2.71 2.58 1jr6A9 ASP 70 HB3 -0.07 0.06 0.01 -0.04 2.70 2.67 1jr6A9 VAL 71 H -0.06 0.13 0.12 -0.55 8.24 7.89 1jr6A9 VAL 71 HA 0.10 -0.04 0.39 -0.75 4.13 3.82 1jr6A9 VAL 71 HB 0.03 0.08 0.03 -0.04 2.12 2.21 1jr6A9 VAL 71 HG13 0.06 0.00 0.06 -0.04 0.97 1.05 1jr6A9 VAL 71 HG23 -0.01 -0.00 0.13 -0.04 0.95 1.02 1jr6A9 SER 72 H 0.06 -0.06 0.26 -0.55 8.46 8.18 1jr6A9 SER 72 HA 0.01 0.20 0.79 -0.75 4.49 4.74 1jr6A9 SER 72 HB2 -0.03 -0.02 0.06 -0.04 3.95 3.92 1jr6A9 SER 72 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.83 1jr6A9 VAL 73 H 0.13 -0.11 0.11 -0.55 8.24 7.82 1jr6A9 VAL 73 HA 0.08 0.03 0.28 -0.75 4.13 3.77 1jr6A9 VAL 73 HB 0.21 0.00 0.01 -0.04 2.12 2.31 1jr6A9 VAL 73 HG13 0.12 0.01 -0.11 -0.04 0.97 0.94 1jr6A9 VAL 73 HG23 0.19 -0.01 -0.06 -0.04 0.95 1.03 1jr6A9 ILE 74 H 0.07 0.12 0.02 -0.55 8.25 7.91 1jr6A9 ILE 74 HA 0.08 0.20 0.77 -0.75 4.18 4.48 1jr6A9 ILE 74 HB 0.03 -0.08 0.09 -0.04 1.89 1.89 1jr6A9 ILE 74 HG12 0.03 0.09 0.01 -0.04 1.49 1.58 1jr6A9 ILE 74 HG13 0.04 -0.07 0.19 -0.04 1.21 1.34 1jr6A9 ILE 74 HG23 0.03 0.07 -0.32 -0.04 0.93 0.67 1jr6A9 ILE 74 HD13 0.02 0.01 0.08 -0.04 0.88 0.95 1jr6A9 PRO 75 HA 0.03 0.17 0.58 -0.51 4.44 4.71 1jr6A9 PRO 75 HB2 -0.08 0.07 0.24 -0.04 2.28 2.47 1jr6A9 PRO 75 HB3 0.05 -0.01 0.07 -0.04 2.02 2.10 1jr6A9 PRO 75 HG2 0.11 0.10 0.02 -0.04 2.03 2.22 1jr6A9 PRO 75 HG3 0.13 -0.03 -0.03 -0.04 2.03 2.05 1jr6A9 PRO 75 HD2 0.14 0.14 -0.02 -0.04 3.68 3.90 1jr6A9 PRO 75 HD3 0.18 0.08 -0.27 -0.04 3.65 3.60 1jr6A9 THR 76 H 0.02 0.31 -0.36 -0.55 8.28 7.71 1jr6A9 THR 76 HA -0.01 0.21 0.88 -0.75 4.39 4.72 1jr6A9 THR 76 HB 0.00 -0.02 -0.04 -0.04 4.32 4.23 1jr6A9 THR 76 HG23 0.02 0.03 -0.22 -0.04 1.22 1.01 1jr6A9 ASN 77 H 0.01 0.17 0.22 -0.55 8.53 8.38 1jr6A9 ASN 77 HA -0.00 0.11 0.68 -0.75 4.76 4.80 1jr6A9 ASN 77 HB2 0.01 -0.04 -0.05 -0.04 2.88 2.76 1jr6A9 ASN 77 HB3 0.00 -0.04 0.04 -0.04 2.79 2.75 1jr6A9 ASN 77 HD21 0.00 -0.10 -0.29 -0.04 7.03 6.60 1jr6A9 ASN 77 HD22 -0.00 0.01 -0.13 -0.04 7.74 7.58 1jr6A9 GLY 78 H 0.00 0.07 0.11 -0.55 8.43 8.06 1jr6A9 GLY 78 HA2 0.01 -0.01 0.37 -0.51 4.01 3.87 1jr6A9 GLY 78 HA3 0.01 0.08 0.34 -0.51 4.01 3.93 1jr6A9 ASP 79 H 0.02 0.09 0.12 -0.55 8.40 8.08 1jr6A9 ASP 79 HA 0.02 0.05 0.44 -0.75 4.63 4.38 1jr6A9 ASP 79 HB2 0.03 -0.03 0.30 -0.04 2.71 2.97 1jr6A9 ASP 79 HB3 0.06 0.09 0.21 -0.04 2.70 3.02 1jr6A9 VAL 80 H 0.03 0.22 0.22 -0.55 8.24 8.15 1jr6A9 VAL 80 HA 0.04 0.23 1.09 -0.75 4.13 4.73 1jr6A9 VAL 80 HB 0.03 0.08 0.04 -0.04 2.12 2.23 1jr6A9 VAL 80 HG13 0.05 -0.04 0.13 -0.04 0.97 1.07 1jr6A9 VAL 80 HG23 0.05 -0.09 -0.17 -0.04 0.95 0.70 1jr6A9 VAL 81 H 0.04 0.98 0.46 -0.55 8.24 9.17 1jr6A9 VAL 81 HA 0.05 0.03 1.22 -0.75 4.13 4.68 1jr6A9 VAL 81 HB -0.01 -0.06 -0.01 -0.04 2.12 2.00 1jr6A9 VAL 81 HG13 0.12 -0.04 -0.12 -0.04 0.97 0.88 1jr6A9 VAL 81 HG23 0.01 -0.04 -0.04 -0.04 0.95 0.84 1jr6A9 VAL 82 H -0.07 0.79 0.48 -0.55 8.24 8.88 1jr6A9 VAL 82 HA 0.00 0.08 0.92 -0.75 4.13 4.38 1jr6A9 VAL 82 HB -0.24 -0.02 0.27 -0.04 2.12 2.08 1jr6A9 VAL 82 HG13 0.00 -0.00 -0.04 -0.04 0.97 0.89 1jr6A9 VAL 82 HG23 0.12 0.02 -0.09 -0.04 0.95 0.96 1jr6A9 VAL 83 H 0.00 0.69 0.38 -0.55 8.24 8.76 1jr6A9 VAL 83 HA -0.08 0.27 1.20 -0.75 4.13 4.77 1jr6A9 VAL 83 HB 0.06 -0.03 0.02 -0.04 2.12 2.13 1jr6A9 VAL 83 HG13 -0.02 0.02 -0.23 -0.04 0.97 0.69 1jr6A9 VAL 83 HG23 0.06 0.04 0.04 -0.04 0.95 1.05 1jr6A9 ALA 84 H -0.08 0.55 0.34 -0.55 8.40 8.66 1jr6A9 ALA 84 HA 0.20 0.11 1.02 -0.75 4.34 4.92 1jr6A9 ALA 84 HB3 0.13 -0.01 0.04 -0.04 1.41 1.53 1jr6A9 THR 85 H 0.25 0.29 0.26 -0.55 8.28 8.52 1jr6A9 THR 85 HA 0.28 0.20 0.74 -0.75 4.39 4.86 1jr6A9 THR 85 HB 0.16 0.04 0.07 -0.04 4.32 4.55 1jr6A9 THR 85 HG23 0.20 -0.02 0.08 -0.04 1.22 1.44 1jr6A9 ASP 86 H 0.12 0.15 0.11 -0.55 8.40 8.24 1jr6A9 ASP 86 HA 0.10 0.21 0.59 -0.75 4.63 4.78 1jr6A9 ASP 86 HB2 0.03 0.06 0.19 -0.04 2.71 2.95 1jr6A9 ASP 86 HB3 0.02 0.01 0.10 -0.04 2.70 2.78 1jr6A9 ALA 87 H 0.16 0.20 -0.71 -0.55 8.40 7.51 1jr6A9 ALA 87 HA 0.11 0.26 0.78 -0.75 4.34 4.73 1jr6A9 ALA 87 HB3 0.30 0.01 -0.22 -0.04 1.41 1.45 1jr6A9 LEU 88 H 0.04 0.09 -0.06 -0.55 8.37 7.89 1jr6A9 LEU 88 HA -0.52 0.08 0.38 -0.75 4.35 3.55 1jr6A9 LEU 88 HB2 -0.11 -0.09 0.01 -0.04 1.64 1.41 1jr6A9 LEU 88 HB3 -0.05 0.15 -0.05 -0.04 1.64 1.65 1jr6A9 LEU 88 HG -0.26 -0.02 -0.02 -0.04 1.64 1.30 1jr6A9 LEU 88 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.69 1jr6A9 LEU 88 HD23 -0.12 0.03 -0.14 -0.04 0.89 0.62 1jr6A9 MET 89 H 0.04 -0.03 -0.31 -0.55 8.47 7.62 1jr6A9 MET 89 HA 0.04 0.05 0.19 -0.75 4.52 4.04 1jr6A9 MET 89 HB2 -0.00 0.17 -0.46 -0.04 2.15 1.82 1jr6A9 MET 89 HB3 0.01 -0.04 0.07 -0.04 2.03 2.04 1jr6A9 MET 89 HG2 0.03 -0.08 -0.36 -0.04 2.63 2.19 1jr6A9 MET 89 HG3 0.03 0.05 -0.21 -0.04 2.56 2.39 1jr6A9 MET 89 HE3 0.02 -0.01 -0.07 -0.04 2.10 2.01 1jr6A9 THR 90 H -0.02 0.02 0.18 -0.55 8.28 7.91 1jr6A9 THR 90 HA -0.17 -0.01 0.33 -0.75 4.39 3.78 1jr6A9 THR 90 HB 0.02 0.28 0.15 -0.04 4.32 4.73 1jr6A9 THR 90 HG23 0.01 -0.02 -0.34 -0.04 1.22 0.84 1jr6A9 GLY 91 H -0.00 0.19 0.20 -0.55 8.43 8.27 1jr6A9 GLY 91 HA2 0.06 0.12 0.48 -0.51 4.01 4.16 1jr6A9 GLY 91 HA3 0.16 0.01 0.35 -0.51 4.01 4.03 1jr6A9 PHE 92 H -0.25 -0.04 -0.21 -0.55 8.34 7.29 1jr6A9 PHE 92 HA -0.02 0.25 0.75 -0.75 4.62 4.85 1jr6A9 PHE 92 HB2 -0.02 0.04 0.12 -0.04 3.15 3.25 1jr6A9 PHE 92 HB3 -0.01 -0.00 -0.20 -0.04 3.06 2.81 1jr6A9 PHE 92 HD2 -0.02 -0.03 -0.06 -0.04 7.28 7.13 1jr6A9 PHE 92 HE2 -0.03 0.01 -0.06 -0.04 7.38 7.26 1jr6A9 PHE 92 HZ -0.03 -0.04 -0.07 -0.04 7.32 7.13 1jr6A9 THR 93 H -0.31 0.02 -0.27 -0.55 8.28 7.16 1jr6A9 THR 93 HA -0.37 0.20 0.73 -0.75 4.39 4.20 1jr6A9 THR 93 HB -0.49 -0.11 -0.01 -0.04 4.32 3.67 1jr6A9 THR 93 HG23 0.05 0.07 0.00 -0.04 1.22 1.29 1jr6A9 GLY 94 H -0.39 0.03 0.16 -0.55 8.43 7.68 1jr6A9 GLY 94 HA2 -0.05 0.09 0.33 -0.51 4.01 3.87 1jr6A9 GLY 94 HA3 -0.11 0.25 0.89 -0.51 4.01 4.54 1jr6A9 ASP 95 H -0.87 -0.06 0.04 -0.55 8.40 6.96 1jr6A9 ASP 95 HA -0.23 0.19 0.92 -0.75 4.63 4.76 1jr6A9 ASP 95 HB2 -0.24 0.05 -0.13 -0.04 2.71 2.34 1jr6A9 ASP 95 HB3 -0.43 -0.01 0.18 -0.04 2.70 2.40 1jr6A9 PHE 96 H -0.12 0.32 0.01 -0.55 8.34 7.99 1jr6A9 PHE 96 HA -0.15 0.27 0.95 -0.75 4.62 4.93 1jr6A9 PHE 96 HB2 -0.04 0.08 -0.26 -0.04 3.15 2.89 1jr6A9 PHE 96 HB3 -0.08 0.00 0.06 -0.04 3.06 3.00 1jr6A9 PHE 96 HD2 -0.09 0.11 -0.18 -0.04 7.28 7.07 1jr6A9 PHE 96 HE2 -0.11 0.03 -0.03 -0.04 7.38 7.23 1jr6A9 PHE 96 HZ -0.16 -0.01 -0.04 -0.04 7.32 7.07 1jr6A9 ASP 97 H -0.15 0.74 0.43 -0.55 8.40 8.87 1jr6A9 ASP 97 HA 0.03 0.08 0.71 -0.75 4.63 4.69 1jr6A9 ASP 97 HB2 -0.42 0.12 0.15 -0.04 2.71 2.51 1jr6A9 ASP 97 HB3 0.17 0.04 -0.01 -0.04 2.70 2.85 1jr6A9 SER 98 H 0.19 0.16 0.26 -0.55 8.46 8.53 1jr6A9 SER 98 HA 0.11 0.13 0.80 -0.75 4.49 4.78 1jr6A9 SER 98 HB2 0.05 -0.05 0.06 -0.04 3.95 3.96 1jr6A9 SER 98 HB3 0.17 0.04 -0.42 -0.04 3.93 3.68 1jr6A9 VAL 99 H -0.03 0.62 0.42 -0.55 8.24 8.70 1jr6A9 VAL 99 HA -0.21 0.17 1.09 -0.75 4.13 4.44 1jr6A9 VAL 99 HB -0.25 -0.05 0.01 -0.04 2.12 1.80 1jr6A9 VAL 99 HG13 -0.16 0.02 0.03 -0.04 0.97 0.82 1jr6A9 VAL 99 HG23 0.16 -0.01 0.15 -0.04 0.95 1.21 1jr6A9 ILE 100 H -0.24 0.31 0.12 -0.55 8.25 7.89 1jr6A9 ILE 100 HA -0.23 0.18 0.88 -0.75 4.18 4.26 1jr6A9 ILE 100 HB -0.29 -0.05 0.13 -0.04 1.89 1.64 1jr6A9 ILE 100 HG12 -0.31 -0.02 -0.15 -0.04 1.49 0.97 1jr6A9 ILE 100 HG13 -0.23 0.03 -0.19 -0.04 1.21 0.78 1jr6A9 ILE 100 HG23 -0.62 0.01 -0.14 -0.04 0.93 0.14 1jr6A9 ILE 100 HD13 -0.22 -0.00 -0.34 -0.04 0.88 0.28 1jr6A9 ASP 101 H -0.08 1.01 0.48 -0.55 8.40 9.26 1jr6A9 ASP 101 HA 0.35 0.21 1.08 -0.75 4.63 5.52 1jr6A9 ASP 101 HB2 0.03 0.14 -0.05 -0.04 2.71 2.79 1jr6A9 ASP 101 HB3 0.36 -0.05 0.06 -0.04 2.70 3.03 1jr6A9 CYS 102 H 0.32 0.24 0.22 -0.55 8.50 8.73 1jr6A9 CYS 102 HA 0.33 0.14 0.83 -0.75 4.58 5.13 1jr6A9 CYS 102 HB2 0.28 0.05 0.13 -0.04 2.97 3.39 1jr6A9 CYS 102 HB3 -0.03 0.00 0.12 -0.04 2.97 3.02 1jr6A9 ASN 103 H 0.23 0.07 -0.15 -0.55 8.53 8.13 1jr6A9 ASN 103 HA 0.10 0.01 0.27 -0.75 4.76 4.39 1jr6A9 ASN 103 HB2 0.18 -0.14 -0.51 -0.04 2.88 2.36 1jr6A9 ASN 103 HB3 0.05 0.04 0.16 -0.04 2.79 3.00 1jr6A9 ASN 103 HD21 -0.09 0.09 0.02 -0.04 7.03 7.00 1jr6A9 ASN 103 HD22 -0.19 -0.05 0.05 -0.04 7.74 7.51 1jr6A9 THR 104 H 0.02 -0.04 -0.67 -0.55 8.28 7.05 1jr6A9 THR 104 HA -0.05 0.03 0.85 -0.75 4.39 4.46 1jr6A9 THR 104 HB -0.22 -0.03 -0.28 -0.04 4.32 3.75 1jr6A9 THR 104 HG23 -0.07 0.06 -0.15 -0.04 1.22 1.02 1jr6A9 SER 105 H -0.05 0.61 -0.00 -0.55 8.46 8.47 1jr6A9 SER 105 HA 0.02 0.08 0.86 -0.75 4.49 4.69 1jr6A9 SER 105 HB2 0.00 0.01 0.02 -0.04 3.95 3.93 1jr6A9 SER 105 HB3 -0.02 -0.07 -0.05 -0.04 3.93 3.75 1jr6A9 ASP 106 H 0.07 0.17 0.24 -0.55 8.40 8.33 1jr6A9 ASP 106 HA 0.07 0.10 0.40 -0.75 4.63 4.45 1jr6A9 ASP 106 HB2 0.02 -0.06 -0.11 -0.04 2.71 2.51 1jr6A9 ASP 106 HB3 -0.01 0.19 0.03 -0.04 2.70 2.87 1jr6A9 GLY 107 H -0.18 0.01 -0.72 -0.55 8.43 7.00 1jr6A9 GLY 107 HA2 -0.34 -0.04 0.20 -0.51 4.01 3.32 1jr6A9 GLY 107 HA3 -0.13 0.15 0.60 -0.51 4.01 4.12 1jr6A9 LYS 108 H -0.07 0.31 -0.68 -0.55 8.42 7.43 1jr6A9 LYS 108 HA -0.06 0.10 0.48 -0.75 4.32 4.09 1jr6A9 LYS 108 HB2 -0.04 0.09 0.06 -0.04 1.87 1.95 1jr6A9 LYS 108 HB3 -0.03 0.04 0.02 -0.04 1.79 1.77 1jr6A9 LYS 108 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.39 1jr6A9 LYS 108 HG3 -0.04 0.00 -0.05 -0.04 1.46 1.33 1jr6A9 LYS 108 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 1jr6A9 LYS 108 HD3 -0.03 0.15 0.01 -0.04 1.68 1.76 1jr6A9 LYS 108 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 1jr6A9 LYS 108 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 1jr6A9 PRO 109 HA -0.04 0.15 0.54 -0.51 4.44 4.58 1jr6A9 PRO 109 HB2 -0.03 0.09 0.05 -0.04 2.28 2.35 1jr6A9 PRO 109 HB3 -0.03 0.05 0.15 -0.04 2.02 2.14 1jr6A9 PRO 109 HG2 -0.03 -0.02 0.12 -0.04 2.03 2.06 1jr6A9 PRO 109 HG3 -0.03 0.05 0.11 -0.04 2.03 2.12 1jr6A9 PRO 109 HD2 -0.04 0.04 0.22 -0.04 3.68 3.87 1jr6A9 PRO 109 HD3 -0.04 0.18 0.21 -0.04 3.65 3.95 1jr6A9 GLN 110 H -0.03 0.55 0.11 -0.55 8.47 8.56 1jr6A9 GLN 110 HA -0.03 -0.10 0.26 -0.75 4.36 3.73 1jr6A9 GLN 110 HB2 -0.03 -0.07 -0.08 -0.04 2.15 1.93 1jr6A9 GLN 110 HB3 -0.01 -0.14 -0.38 -0.04 2.02 1.45 1jr6A9 GLN 110 HG2 -0.02 0.27 0.05 -0.04 2.40 2.66 1jr6A9 GLN 110 HG3 -0.04 0.04 -0.23 -0.04 2.39 2.12 1jr6A9 GLN 110 HE21 -0.06 0.09 -0.02 -0.04 6.97 6.94 1jr6A9 GLN 110 HE22 -0.04 0.02 -0.00 -0.04 7.69 7.62 1jr6A9 ASP 111 H -0.03 -0.00 0.14 -0.55 8.40 7.96 1jr6A9 ASP 111 HA -0.03 0.22 0.53 -0.75 4.63 4.60 1jr6A9 ASP 111 HB2 -0.03 -0.05 0.12 -0.04 2.71 2.72 1jr6A9 ASP 111 HB3 -0.02 0.13 0.12 -0.04 2.70 2.89 1jr6A9 ALA 112 H -0.03 0.18 0.16 -0.55 8.40 8.17 1jr6A9 ALA 112 HA -0.04 0.15 0.34 -0.75 4.34 4.04 1jr6A9 ALA 112 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 1jr6A9 VAL 113 H -0.03 0.09 -0.17 -0.55 8.24 7.59 1jr6A9 VAL 113 HA -0.03 0.11 0.41 -0.75 4.13 3.86 1jr6A9 VAL 113 HB -0.03 0.07 0.01 -0.04 2.12 2.14 1jr6A9 VAL 113 HG13 -0.02 0.02 -0.02 -0.04 0.97 0.90 1jr6A9 VAL 113 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.78 1jr6A9 SER 114 H -0.05 0.09 -0.45 -0.55 8.46 7.50 1jr6A9 SER 114 HA -0.09 0.04 0.30 -0.75 4.49 3.98 1jr6A9 SER 114 HB2 -0.05 0.06 0.14 -0.04 3.95 4.06 1jr6A9 SER 114 HB3 -0.07 0.05 -0.03 -0.04 3.93 3.84 1jr6A9 ARG 115 H -0.07 0.37 -0.22 -0.55 8.46 7.99 1jr6A9 ARG 115 HA -0.06 0.01 0.40 -0.75 4.34 3.94 1jr6A9 ARG 115 HB2 -0.20 0.05 0.02 -0.04 1.90 1.74 1jr6A9 ARG 115 HB3 -0.07 -0.03 0.04 -0.04 1.80 1.69 1jr6A9 ARG 115 HG2 -0.07 0.06 0.11 -0.04 1.67 1.73 1jr6A9 ARG 115 HG3 -0.09 0.04 -0.09 -0.04 1.67 1.49 1jr6A9 ARG 115 HD2 -0.07 -0.00 -0.06 -0.04 3.22 3.05 1jr6A9 ARG 115 HD3 -0.07 -0.03 0.03 -0.04 3.22 3.10 1jr6A9 THR 116 H -0.06 0.20 -0.32 -0.55 8.28 7.55 1jr6A9 THR 116 HA -0.01 0.10 0.38 -0.75 4.39 4.10 1jr6A9 THR 116 HB -0.04 0.01 0.25 -0.04 4.32 4.51 1jr6A9 THR 116 HG23 -0.03 -0.00 0.01 -0.04 1.22 1.16 1jr6A9 GLN 117 H -0.05 0.96 -0.02 -0.55 8.47 8.82 1jr6A9 GLN 117 HA -0.03 0.06 0.43 -0.75 4.36 4.07 1jr6A9 GLN 117 HB2 -0.04 -0.04 0.04 -0.04 2.15 2.07 1jr6A9 GLN 117 HB3 -0.06 -0.00 -0.02 -0.04 2.02 1.90 1jr6A9 GLN 117 HG2 -0.01 -0.03 -0.08 -0.04 2.40 2.23 1jr6A9 GLN 117 HG3 -0.01 0.07 0.03 -0.04 2.39 2.44 1jr6A9 GLN 117 HE21 -0.00 0.05 -0.05 -0.04 6.97 6.93 1jr6A9 GLN 117 HE22 -0.01 -0.03 -0.04 -0.04 7.69 7.57 1jr6A9 ARG 118 H -0.09 0.61 -0.14 -0.55 8.46 8.29 1jr6A9 ARG 118 HA -0.02 0.02 0.35 -0.75 4.34 3.94 1jr6A9 ARG 118 HB2 -0.10 -0.00 0.21 -0.04 1.90 1.96 1jr6A9 ARG 118 HB3 -0.11 -0.07 -0.07 -0.04 1.80 1.51 1jr6A9 ARG 118 HG2 -2.11 -0.04 -0.04 -0.04 1.67 -0.55 1jr6A9 ARG 118 HG3 -0.46 -0.00 0.01 -0.04 1.67 1.17 1jr6A9 ARG 118 HD2 -0.21 -0.05 -0.49 -0.04 3.22 2.43 1jr6A9 ARG 118 HD3 -0.50 -0.10 -0.11 -0.04 3.22 2.47 1jr6A9 ARG 119 H 0.03 0.87 -0.04 -0.55 8.46 8.77 1jr6A9 ARG 119 HA 0.42 -0.08 0.33 -0.75 4.34 4.26 1jr6A9 ARG 119 HB2 -0.19 0.04 0.13 -0.04 1.90 1.83 1jr6A9 ARG 119 HB3 0.05 0.05 0.08 -0.04 1.80 1.94 1jr6A9 ARG 119 HG2 0.29 -0.02 -0.10 -0.04 1.67 1.80 1jr6A9 ARG 119 HG3 -0.14 -0.09 0.00 -0.04 1.67 1.40 1jr6A9 ARG 119 HD2 0.27 0.04 -0.04 -0.04 3.22 3.45 1jr6A9 ARG 119 HD3 -0.00 0.07 -0.01 -0.04 3.22 3.23 1jr6A9 GLY 120 H 0.02 0.32 -0.43 -0.55 8.43 7.79 1jr6A9 GLY 120 HA2 -0.00 0.00 0.33 -0.51 4.01 3.82 1jr6A9 GLY 120 HA3 -0.03 -0.01 0.30 -0.51 4.01 3.76 1jr6A9 ARG 121 H 0.16 0.39 0.40 -0.55 8.46 8.85 1jr6A9 ARG 121 HA 0.21 0.04 0.62 -0.75 4.34 4.46 1jr6A9 ARG 121 HB2 0.24 0.28 -0.20 -0.04 1.90 2.18 1jr6A9 ARG 121 HB3 0.16 -0.15 -0.07 -0.04 1.80 1.71 1jr6A9 ARG 121 HG2 0.02 -0.18 0.01 -0.04 1.67 1.48 1jr6A9 ARG 121 HG3 0.22 0.04 0.16 -0.04 1.67 2.04 1jr6A9 ARG 121 HD2 0.25 0.23 -0.36 -0.04 3.22 3.30 1jr6A9 ARG 121 HD3 0.52 -0.09 -0.01 -0.04 3.22 3.60 1jr6A9 THR 122 H 0.20 0.31 0.22 -0.55 8.28 8.46 1jr6A9 THR 122 HA 0.16 0.24 0.78 -0.75 4.39 4.82 1jr6A9 THR 122 HB 0.16 -0.05 -0.23 -0.04 4.32 4.16 1jr6A9 THR 122 HG23 0.20 0.07 -0.02 -0.04 1.22 1.43 1jr6A9 GLY 123 H 0.06 0.30 0.19 -0.55 8.43 8.43 1jr6A9 GLY 123 HA2 0.05 0.05 0.09 -0.51 4.01 3.68 1jr6A9 GLY 123 HA3 0.08 0.09 0.80 -0.51 4.01 4.47 1jr6A9 ARG 124 H 0.03 0.09 -0.07 -0.55 8.46 7.96 1jr6A9 ARG 124 HA 0.01 0.06 0.32 -0.75 4.34 3.97 1jr6A9 ARG 124 HB2 -0.03 -0.02 0.24 -0.04 1.90 2.05 1jr6A9 ARG 124 HB3 -0.03 -0.02 0.06 -0.04 1.80 1.76 1jr6A9 ARG 124 HG2 -0.05 -0.01 0.23 -0.04 1.67 1.80 1jr6A9 ARG 124 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.61 1jr6A9 ARG 124 HD2 0.04 -0.19 -0.40 -0.04 3.22 2.64 1jr6A9 ARG 124 HD3 0.04 0.00 -0.04 -0.04 3.22 3.18 1jr6A9 GLY 125 H 0.00 -0.03 -0.30 -0.55 8.43 7.55 1jr6A9 GLY 125 HA2 0.00 0.21 0.78 -0.51 4.01 4.49 1jr6A9 GLY 125 HA3 -0.01 -0.03 0.28 -0.51 4.01 3.74 1jr6A9 LYS 126 H 0.02 0.26 -0.25 -0.55 8.42 7.90 1jr6A9 LYS 126 HA 0.02 0.08 0.39 -0.75 4.32 4.05 1jr6A9 LYS 126 HB2 0.02 0.02 0.16 -0.04 1.87 2.02 1jr6A9 LYS 126 HB3 0.01 0.14 -0.48 -0.04 1.79 1.41 1jr6A9 LYS 126 HG2 0.02 -0.27 -0.25 -0.04 1.46 0.91 1jr6A9 LYS 126 HG3 0.03 0.19 -0.30 -0.04 1.46 1.34 1jr6A9 LYS 126 HD2 0.00 0.01 -0.11 -0.04 1.69 1.54 1jr6A9 LYS 126 HD3 0.01 -0.04 -0.10 -0.04 1.68 1.51 1jr6A9 LYS 126 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1jr6A9 LYS 126 HE3 0.02 0.12 0.00 -0.04 2.99 3.09 1jr6A9 PRO 127 HA 0.05 0.39 0.82 -0.51 4.44 5.19 1jr6A9 PRO 127 HB2 0.04 0.02 0.17 -0.04 2.28 2.47 1jr6A9 PRO 127 HB3 0.03 0.01 0.15 -0.04 2.02 2.17 1jr6A9 PRO 127 HG2 0.03 0.01 0.19 -0.04 2.03 2.21 1jr6A9 PRO 127 HG3 0.02 -0.00 0.13 -0.04 2.03 2.14 1jr6A9 PRO 127 HD2 0.02 0.08 0.18 -0.04 3.68 3.92 1jr6A9 PRO 127 HD3 0.02 0.09 0.23 -0.04 3.65 3.95 1jr6A9 GLY 128 H 0.08 0.27 0.12 -0.55 8.43 8.35 1jr6A9 GLY 128 HA2 0.08 0.17 0.46 -0.51 4.01 4.21 1jr6A9 GLY 128 HA3 0.11 -0.08 -0.26 -0.51 4.01 3.28 1jr6A9 ILE 129 H 0.12 0.25 0.28 -0.55 8.25 8.34 1jr6A9 ILE 129 HA 0.12 0.17 1.03 -0.75 4.18 4.74 1jr6A9 ILE 129 HB 0.08 0.08 0.24 -0.04 1.89 2.24 1jr6A9 ILE 129 HG12 0.05 -0.06 -0.03 -0.04 1.49 1.41 1jr6A9 ILE 129 HG13 0.07 0.16 -0.25 -0.04 1.21 1.15 1jr6A9 ILE 129 HG23 0.04 -0.03 -0.15 -0.04 0.93 0.75 1jr6A9 ILE 129 HD13 0.06 0.02 -0.02 -0.04 0.88 0.89 1jr6A9 TYR 130 H 0.21 1.04 0.36 -0.55 8.29 9.35 1jr6A9 TYR 130 HA 0.10 0.11 1.17 -0.75 4.56 5.18 1jr6A9 TYR 130 HB2 0.13 0.02 -0.16 -0.04 3.06 3.01 1jr6A9 TYR 130 HB3 0.14 -0.03 0.12 -0.04 2.98 3.18 1jr6A9 TYR 130 HD2 0.23 0.01 -0.22 -0.04 7.15 7.13 1jr6A9 TYR 130 HE2 0.24 -0.04 -0.31 -0.04 6.85 6.70 1jr6A9 ARG 131 H -0.22 0.62 0.32 -0.55 8.46 8.63 1jr6A9 ARG 131 HA -0.07 0.26 0.84 -0.75 4.34 4.62 1jr6A9 ARG 131 HB2 -0.17 -0.07 0.12 -0.04 1.90 1.74 1jr6A9 ARG 131 HB3 -0.16 -0.02 -0.08 -0.04 1.80 1.50 1jr6A9 ARG 131 HG2 -0.05 -0.02 -0.36 -0.04 1.67 1.20 1jr6A9 ARG 131 HG3 -0.11 0.02 -0.16 -0.04 1.67 1.37 1jr6A9 ARG 131 HD2 -0.13 -0.02 -0.12 -0.04 3.22 2.90 1jr6A9 ARG 131 HD3 -0.12 -0.00 -0.24 -0.04 3.22 2.81 1jr6A9 PHE 132 H -0.64 0.46 0.34 -0.55 8.34 7.95 1jr6A9 PHE 132 HA 0.17 0.28 1.02 -0.75 4.62 5.34 1jr6A9 PHE 132 HB2 0.20 -0.00 -0.03 -0.04 3.15 3.27 1jr6A9 PHE 132 HB3 0.42 0.01 -0.15 -0.04 3.06 3.29 1jr6A9 PHE 132 HD2 0.17 -0.04 -0.46 -0.04 7.28 6.91 1jr6A9 PHE 132 HE2 0.06 -0.04 -0.29 -0.04 7.38 7.08 1jr6A9 PHE 132 HZ 0.04 -0.03 -0.15 -0.04 7.32 7.14 1jr6A9 VAL 133 H 0.33 0.22 0.21 -0.55 8.24 8.45 1jr6A9 VAL 133 HA 0.14 0.08 0.46 -0.75 4.13 4.05 1jr6A9 VAL 133 HB 0.22 -0.01 0.19 -0.04 2.12 2.47 1jr6A9 VAL 133 HG13 0.14 0.01 -0.10 -0.04 0.97 0.99 1jr6A9 VAL 133 HG23 0.40 -0.02 0.01 -0.04 0.95 1.30 1jr6A9 ALA 134 H 0.35 0.05 -0.17 -0.55 8.40 8.09 1jr6A9 ALA 134 HA 0.24 0.24 0.82 -0.75 4.34 4.89 1jr6A9 ALA 134 HB3 0.09 0.01 -0.11 -0.04 1.41 1.36 1jr6A9 PRO 135 HA -0.75 0.15 0.43 -0.51 4.44 3.76 1jr6A9 PRO 135 HB2 -0.08 -0.08 0.01 -0.04 2.28 2.08 1jr6A9 PRO 135 HB3 -0.01 0.12 0.06 -0.04 2.02 2.15 1jr6A9 PRO 135 HG2 0.02 -0.26 0.04 -0.04 2.03 1.80 1jr6A9 PRO 135 HG3 0.10 0.25 0.06 -0.04 2.03 2.40 1jr6A9 PRO 135 HD2 0.10 0.10 0.14 -0.04 3.68 3.97 1jr6A9 PRO 135 HD3 0.27 0.28 0.12 -0.04 3.65 4.28 1jr6A9 GLY 136 H -0.02 0.10 -0.15 -0.55 8.43 7.81 1jr6A9 GLY 136 HA2 -0.04 0.06 0.25 -0.51 4.01 3.77 1jr6A9 GLY 136 HA3 -0.07 0.20 0.71 -0.51 4.01 4.34 1jr6A9 GLU 137 H -0.04 0.10 -0.08 -0.55 8.60 8.03 1jr6A9 GLU 137 HA -0.02 0.18 0.67 -0.75 4.29 4.37 1jr6A9 GLU 137 HB2 -0.03 -0.06 0.13 -0.04 2.09 2.10 1jr6A9 GLU 137 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.97 1jr6A9 GLU 137 HG2 -0.02 0.03 -0.00 -0.04 2.34 2.30 1jr6A9 GLU 137 HG3 -0.03 -0.01 -0.13 -0.04 2.34 2.13 1jr6A9 ARG 138 H -0.00 0.06 0.00 -0.55 8.46 7.96 1jr6A9 ARG 138 HA 0.01 0.27 0.57 -0.75 4.34 4.44 1jr6A9 ARG 138 HB2 0.01 -0.04 -0.03 -0.04 1.90 1.80 1jr6A9 ARG 138 HB3 0.02 0.04 0.04 -0.04 1.80 1.86 1jr6A9 ARG 138 HG2 0.01 0.03 0.00 -0.04 1.67 1.67 1jr6A9 ARG 138 HG3 0.00 0.09 -0.62 -0.04 1.67 1.11 1jr6A9 ARG 138 HD2 0.00 -0.03 -0.07 -0.04 3.22 3.08 1jr6A9 ARG 138 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16