============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 22 0.840 -0.639 114.199 24.822 -99.200 -91.000 PHE 24 1.000 -5.686 114.434 21.124 -99.200 -91.000 TRP 27 1.040 -10.149 120.724 16.132 -99.200 -91.000 TRP6 27 1.020 -10.009 122.792 17.271 -99.200 -91.000 PHE 31 1.000 -11.981 129.909 6.023 -99.200 -91.000 TYR 51 0.840 8.190 125.322 1.938 -99.200 -91.000 PHE 52 1.000 0.066 123.308 3.155 -99.200 -91.000 PHE 53 1.000 0.365 131.821 9.723 -99.200 -91.000 TYR 55 0.840 -4.896 130.100 11.625 -99.200 -91.000 TYR 60 0.840 -4.675 126.371 27.359 -99.200 -91.000 TYR 65 0.840 2.816 124.020 36.803 -99.200 -91.000 HIS 69 0.900 -2.550 125.798 22.005 -99.200 -91.000 HIS 77 0.900 5.570 109.294 1.652 -99.200 -91.000 PHE 79 1.000 12.074 108.515 3.383 -99.200 -91.000 PHE 89 1.000 4.458 125.967 14.064 -99.200 -91.000 TYR 105 0.840 -2.324 133.148 16.703 -99.200 -91.000 PHE 137 1.000 -8.602 131.300 16.789 -99.200 -91.000 PHE 138 1.000 -5.070 122.650 14.166 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jh5J1 VAL 1 HA -0.00 -0.04 0.21 -0.75 4.13 3.55 1jh5J1 VAL 1 HB 0.00 -0.10 0.09 -0.04 2.12 2.07 1jh5J1 VAL 1 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.83 1jh5J1 VAL 1 HG23 0.00 -0.00 0.04 -0.04 0.95 0.95 1jh5J1 THR 2 H 0.01 0.09 0.11 -0.55 8.28 7.93 1jh5J1 THR 2 HA 0.00 0.25 0.99 -0.75 4.39 4.88 1jh5J1 THR 2 HB 0.02 -0.03 0.06 -0.04 4.32 4.33 1jh5J1 THR 2 HG23 0.01 0.01 -0.11 -0.04 1.22 1.09 1jh5J1 GLN 3 H 0.02 0.16 0.08 -0.55 8.47 8.18 1jh5J1 GLN 3 HA 0.01 0.20 0.95 -0.75 4.36 4.76 1jh5J1 GLN 3 HB2 0.03 -0.07 0.16 -0.04 2.15 2.23 1jh5J1 GLN 3 HB3 0.02 0.29 0.09 -0.04 2.02 2.38 1jh5J1 GLN 3 HG2 -0.00 0.05 -0.19 -0.04 2.40 2.22 1jh5J1 GLN 3 HG3 0.00 -0.06 -0.05 -0.04 2.39 2.24 1jh5J1 GLN 3 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 1jh5J1 GLN 3 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.63 1jh5J1 ASP 4 H 0.03 0.13 0.12 -0.55 8.40 8.13 1jh5J1 ASP 4 HA 0.07 0.13 0.41 -0.75 4.63 4.49 1jh5J1 ASP 4 HB2 0.08 -0.01 0.14 -0.04 2.71 2.88 1jh5J1 ASP 4 HB3 0.07 0.10 0.13 -0.04 2.70 2.96 1jh5J1 CYS 5 H 0.09 0.62 0.43 -0.55 8.50 9.09 1jh5J1 CYS 5 HA 0.08 0.10 0.73 -0.75 4.58 4.74 1jh5J1 CYS 5 HB2 0.18 0.03 -0.03 -0.04 2.97 3.11 1jh5J1 CYS 5 HB3 0.17 -0.01 0.12 -0.04 2.97 3.21 1jh5J1 LEU 6 H -0.13 0.75 0.31 -0.55 8.37 8.75 1jh5J1 LEU 6 HA -0.49 0.13 0.98 -0.75 4.35 4.22 1jh5J1 LEU 6 HB2 -0.16 -0.03 -0.17 -0.04 1.64 1.24 1jh5J1 LEU 6 HB3 -0.22 0.02 0.03 -0.04 1.64 1.43 1jh5J1 LEU 6 HG -0.24 0.06 0.02 -0.04 1.64 1.43 1jh5J1 LEU 6 HD13 -0.12 -0.01 -0.33 -0.04 0.93 0.43 1jh5J1 LEU 6 HD23 -0.27 -0.00 -0.39 -0.04 0.89 0.18 1jh5J1 GLN 7 H -0.69 0.57 0.38 -0.55 8.47 8.19 1jh5J1 GLN 7 HA -0.32 0.48 1.17 -0.75 4.36 4.94 1jh5J1 GLN 7 HB2 -0.21 -0.02 -0.15 -0.04 2.15 1.74 1jh5J1 GLN 7 HB3 -0.24 -0.13 0.08 -0.04 2.02 1.69 1jh5J1 GLN 7 HG2 0.03 0.05 -0.10 -0.04 2.40 2.33 1jh5J1 GLN 7 HG3 0.05 0.10 0.05 -0.04 2.39 2.56 1jh5J1 GLN 7 HE21 0.15 -0.02 -0.10 -0.04 6.97 6.97 1jh5J1 GLN 7 HE22 0.25 -0.04 -0.11 -0.04 7.69 7.75 1jh5J1 LEU 8 H -0.27 0.60 0.41 -0.55 8.37 8.56 1jh5J1 LEU 8 HA -0.07 0.11 1.03 -0.75 4.35 4.67 1jh5J1 LEU 8 HB2 -0.69 0.05 0.10 -0.04 1.64 1.06 1jh5J1 LEU 8 HB3 -0.46 -0.01 -0.05 -0.04 1.64 1.09 1jh5J1 LEU 8 HG -0.02 -0.08 -0.17 -0.04 1.64 1.32 1jh5J1 LEU 8 HD13 -0.14 -0.02 -0.33 -0.04 0.93 0.40 1jh5J1 LEU 8 HD23 -0.45 0.03 -0.21 -0.04 0.89 0.22 1jh5J1 ILE 9 H 0.21 0.57 0.34 -0.55 8.25 8.83 1jh5J1 ILE 9 HA 0.34 0.22 1.01 -0.75 4.18 5.00 1jh5J1 ILE 9 HB 0.17 0.08 0.02 -0.04 1.89 2.11 1jh5J1 ILE 9 HG12 0.19 0.15 0.04 -0.04 1.49 1.83 1jh5J1 ILE 9 HG13 0.13 -0.11 -0.33 -0.04 1.21 0.85 1jh5J1 ILE 9 HG23 0.17 0.04 -0.12 -0.04 0.93 0.98 1jh5J1 ILE 9 HD13 0.11 -0.01 -0.03 -0.04 0.88 0.90 1jh5J1 ALA 10 H 0.38 0.47 0.14 -0.55 8.40 8.84 1jh5J1 ALA 10 HA 0.06 0.09 0.34 -0.75 4.34 4.07 1jh5J1 ALA 10 HB3 0.02 -0.02 -0.11 -0.04 1.41 1.26 1jh5J1 ASP 11 H -0.03 0.91 0.31 -0.55 8.40 9.05 1jh5J1 ASP 11 HA 0.05 0.08 0.72 -0.75 4.63 4.73 1jh5J1 ASP 11 HB2 0.07 0.05 -0.20 -0.04 2.71 2.59 1jh5J1 ASP 11 HB3 -0.01 0.07 0.09 -0.04 2.70 2.80 1jh5J1 SER 12 H 0.02 0.33 0.10 -0.55 8.46 8.37 1jh5J1 SER 12 HA -0.02 0.03 0.36 -0.75 4.49 4.11 1jh5J1 SER 12 HB2 0.00 -0.07 0.16 -0.04 3.95 4.00 1jh5J1 SER 12 HB3 0.01 0.29 0.05 -0.04 3.93 4.24 1jh5J1 GLU 13 H -0.00 0.28 -0.98 -0.55 8.60 7.35 1jh5J1 GLU 13 HA -0.00 0.19 0.84 -0.75 4.29 4.56 1jh5J1 GLU 13 HB2 0.01 -0.05 -0.09 -0.04 2.09 1.92 1jh5J1 GLU 13 HB3 0.00 -0.01 0.18 -0.04 1.99 2.12 1jh5J1 GLU 13 HG2 0.00 0.02 0.08 -0.04 2.34 2.40 1jh5J1 GLU 13 HG3 0.01 0.03 -0.32 -0.04 2.34 2.01 1jh5J1 THR 14 H -0.03 0.47 0.17 -0.55 8.28 8.34 1jh5J1 THR 14 HA -0.02 0.12 0.65 -0.75 4.39 4.39 1jh5J1 THR 14 HB -0.02 0.03 0.12 -0.04 4.32 4.42 1jh5J1 THR 14 HG23 -0.00 -0.03 -0.14 -0.04 1.22 1.00 1jh5J1 PRO 15 HA -0.03 0.02 0.46 -0.51 4.44 4.38 1jh5J1 PRO 15 HB2 -0.02 0.02 -0.06 -0.04 2.28 2.18 1jh5J1 PRO 15 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 1jh5J1 PRO 15 HG2 -0.01 0.03 0.07 -0.04 2.03 2.07 1jh5J1 PRO 15 HG3 -0.01 0.04 0.05 -0.04 2.03 2.06 1jh5J1 PRO 15 HD2 -0.02 0.10 0.19 -0.04 3.68 3.91 1jh5J1 PRO 15 HD3 -0.02 0.14 0.22 -0.04 3.65 3.95 1jh5J1 THR 16 H -0.04 0.08 0.16 -0.55 8.28 7.92 1jh5J1 THR 16 HA -0.10 0.10 0.58 -0.75 4.39 4.22 1jh5J1 THR 16 HB -0.09 0.03 -0.05 -0.04 4.32 4.17 1jh5J1 THR 16 HG23 -0.08 -0.01 0.05 -0.04 1.22 1.14 1jh5J1 ILE 17 H -0.05 0.22 0.26 -0.55 8.25 8.13 1jh5J1 ILE 17 HA 0.00 -0.03 0.36 -0.75 4.18 3.76 1jh5J1 ILE 17 HB 0.06 0.01 0.13 -0.04 1.89 2.05 1jh5J1 ILE 17 HG12 -0.03 -0.02 0.06 -0.04 1.49 1.45 1jh5J1 ILE 17 HG13 -0.05 0.07 0.13 -0.04 1.21 1.32 1jh5J1 ILE 17 HG23 -0.05 -0.01 -0.17 -0.04 0.93 0.66 1jh5J1 ILE 17 HD13 -0.06 -0.01 -0.02 -0.04 0.88 0.75 1jh5J1 GLN 18 H 0.03 0.11 0.25 -0.55 8.47 8.31 1jh5J1 GLN 18 HA 0.13 0.37 1.13 -0.75 4.36 5.24 1jh5J1 GLN 18 HB2 0.03 -0.01 0.16 -0.04 2.15 2.29 1jh5J1 GLN 18 HB3 0.04 -0.10 0.03 -0.04 2.02 1.95 1jh5J1 GLN 18 HG2 0.03 -0.13 0.05 -0.04 2.40 2.30 1jh5J1 GLN 18 HG3 0.06 -0.01 0.15 -0.04 2.39 2.55 1jh5J1 GLN 18 HE21 0.00 -0.07 0.03 -0.04 6.97 6.89 1jh5J1 GLN 18 HE22 0.01 -0.12 0.03 -0.04 7.69 7.58 1jh5J1 LYS 19 H 0.19 0.53 0.24 -0.55 8.42 8.83 1jh5J1 LYS 19 HA 0.04 -0.02 0.56 -0.75 4.32 4.14 1jh5J1 LYS 19 HB2 -0.03 0.19 -0.05 -0.04 1.87 1.93 1jh5J1 LYS 19 HB3 0.01 0.02 -0.21 -0.04 1.79 1.57 1jh5J1 LYS 19 HG2 -0.01 0.01 -0.35 -0.04 1.46 1.07 1jh5J1 LYS 19 HG3 -0.03 -0.07 -0.01 -0.04 1.46 1.31 1jh5J1 LYS 19 HD2 -0.11 0.01 -0.04 -0.04 1.69 1.51 1jh5J1 LYS 19 HD3 -0.23 0.02 -0.11 -0.04 1.68 1.31 1jh5J1 LYS 19 HE2 -0.08 0.00 -0.10 -0.04 2.99 2.77 1jh5J1 LYS 19 HE3 -0.06 -0.03 -0.05 -0.04 2.99 2.81 1jh5J1 GLY 20 H 0.01 0.15 0.13 -0.55 8.43 8.18 1jh5J1 GLY 20 HA2 -0.04 0.02 0.31 -0.51 4.01 3.80 1jh5J1 GLY 20 HA3 -0.08 0.10 0.37 -0.51 4.01 3.89 1jh5J1 SER 21 H 0.05 0.00 -0.22 -0.55 8.46 7.75 1jh5J1 SER 21 HA 0.08 -0.02 0.20 -0.75 4.49 3.99 1jh5J1 SER 21 HB2 0.07 -0.05 0.08 -0.04 3.95 4.01 1jh5J1 SER 21 HB3 0.04 -0.06 -0.06 -0.04 3.93 3.80 1jh5J1 TYR 22 H 0.23 0.12 -0.32 -0.55 8.29 7.77 1jh5J1 TYR 22 HA -0.08 0.12 0.91 -0.75 4.56 4.76 1jh5J1 TYR 22 HB2 0.20 0.27 0.01 -0.04 3.06 3.50 1jh5J1 TYR 22 HB3 -0.34 -0.07 -0.11 -0.04 2.98 2.41 1jh5J1 TYR 22 HD2 -0.03 0.15 -0.23 -0.04 7.15 7.00 1jh5J1 TYR 22 HE2 -0.01 -0.03 -0.09 -0.04 6.85 6.67 1jh5J1 THR 23 H -0.23 0.56 0.45 -0.55 8.28 8.50 1jh5J1 THR 23 HA 0.03 0.34 1.09 -0.75 4.39 5.10 1jh5J1 THR 23 HB -0.13 -0.14 0.08 -0.04 4.32 4.09 1jh5J1 THR 23 HG23 -0.05 0.04 -0.12 -0.04 1.22 1.04 1jh5J1 PHE 24 H 0.16 0.86 0.23 -0.55 8.34 9.04 1jh5J1 PHE 24 HA -0.12 0.13 1.08 -0.75 4.62 4.96 1jh5J1 PHE 24 HB2 -0.07 -0.04 0.08 -0.04 3.15 3.08 1jh5J1 PHE 24 HB3 -0.10 0.07 0.01 -0.04 3.06 3.01 1jh5J1 PHE 24 HD2 0.02 0.11 -0.15 -0.04 7.28 7.22 1jh5J1 PHE 24 HE2 0.11 0.05 -0.17 -0.04 7.38 7.34 1jh5J1 PHE 24 HZ 0.19 -0.01 -0.15 -0.04 7.32 7.30 1jh5J1 VAL 25 H -0.31 0.16 0.10 -0.55 8.24 7.65 1jh5J1 VAL 25 HA -0.40 0.08 0.40 -0.75 4.13 3.46 1jh5J1 VAL 25 HB -1.44 -0.01 0.01 -0.04 2.12 0.64 1jh5J1 VAL 25 HG13 -1.12 0.01 -0.28 -0.04 0.97 -0.46 1jh5J1 VAL 25 HG23 -0.36 -0.00 -0.07 -0.04 0.95 0.47 1jh5J1 PRO 26 HA -0.23 0.05 0.59 -0.51 4.44 4.34 1jh5J1 PRO 26 HB2 -0.12 -0.01 0.23 -0.04 2.28 2.34 1jh5J1 PRO 26 HB3 -0.09 0.04 0.11 -0.04 2.02 2.03 1jh5J1 PRO 26 HG2 -0.12 0.21 -0.15 -0.04 2.03 1.94 1jh5J1 PRO 26 HG3 -0.13 0.06 0.12 -0.04 2.03 2.04 1jh5J1 PRO 26 HD2 -0.29 0.02 0.17 -0.04 3.68 3.54 1jh5J1 PRO 26 HD3 -0.26 0.09 0.28 -0.04 3.65 3.72 1jh5J1 TRP 27 H -0.07 0.13 0.20 -0.55 7.97 7.68 1jh5J1 TRP 27 HA 0.04 0.23 0.61 -0.75 4.62 4.75 1jh5J1 TRP 27 HB2 0.05 -0.07 0.02 -0.04 3.23 3.18 1jh5J1 TRP 27 HB3 0.06 -0.09 -0.03 -0.04 3.23 3.13 1jh5J1 TRP 27 HD1 0.08 0.17 0.02 -0.04 7.22 7.45 1jh5J1 TRP 27 HE1 -0.08 -0.05 0.07 -0.04 10.20 10.10 1jh5J1 TRP 27 HE3 0.06 0.14 -0.64 -0.04 7.59 7.11 1jh5J1 TRP 27 HZ2 -0.33 -0.02 -0.10 -0.04 7.44 6.95 1jh5J1 TRP 27 HZ3 0.04 0.12 -0.41 -0.04 7.13 6.83 1jh5J1 TRP 27 HH2 -0.14 0.05 -0.32 -0.04 7.19 6.74 1jh5J1 LEU 28 H 0.41 0.25 0.23 -0.55 8.37 8.71 1jh5J1 LEU 28 HA 0.13 0.04 0.67 -0.75 4.35 4.44 1jh5J1 LEU 28 HB2 0.13 0.02 -0.26 -0.04 1.64 1.49 1jh5J1 LEU 28 HB3 0.15 0.03 -0.04 -0.04 1.64 1.73 1jh5J1 LEU 28 HG 0.08 0.07 -0.05 -0.04 1.64 1.71 1jh5J1 LEU 28 HD13 0.07 -0.02 0.08 -0.04 0.93 1.01 1jh5J1 LEU 28 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 1jh5J1 LEU 29 H 0.07 0.11 0.10 -0.55 8.37 8.11 1jh5J1 LEU 29 HA 0.01 0.03 0.44 -0.75 4.35 4.07 1jh5J1 LEU 29 HB2 0.02 -0.04 0.09 -0.04 1.64 1.67 1jh5J1 LEU 29 HB3 0.04 0.01 0.10 -0.04 1.64 1.74 1jh5J1 LEU 29 HG 0.02 0.05 -0.59 -0.04 1.64 1.08 1jh5J1 LEU 29 HD13 -0.08 0.01 -0.15 -0.04 0.93 0.67 1jh5J1 LEU 29 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 1jh5J1 SER 30 H -0.02 0.62 0.49 -0.55 8.46 9.00 1jh5J1 SER 30 HA 0.10 0.09 0.65 -0.75 4.49 4.58 1jh5J1 SER 30 HB2 0.09 -0.03 -0.19 -0.04 3.95 3.77 1jh5J1 SER 30 HB3 0.03 0.04 -0.02 -0.04 3.93 3.94 1jh5J1 PHE 31 H -0.14 0.39 0.32 -0.55 8.34 8.37 1jh5J1 PHE 31 HA 0.01 0.09 0.43 -0.75 4.62 4.40 1jh5J1 PHE 31 HB2 0.01 0.01 0.09 -0.04 3.15 3.21 1jh5J1 PHE 31 HB3 0.01 0.11 -0.32 -0.04 3.06 2.82 1jh5J1 PHE 31 HD2 0.01 0.01 -0.28 -0.04 7.28 6.97 1jh5J1 PHE 31 HE2 0.02 0.01 -0.15 -0.04 7.38 7.23 1jh5J1 PHE 31 HZ 0.04 0.01 -0.18 -0.04 7.32 7.15 1jh5J1 LYS 32 H 0.17 0.27 0.17 -0.55 8.42 8.47 1jh5J1 LYS 32 HA -0.22 0.19 1.05 -0.75 4.32 4.58 1jh5J1 LYS 32 HB2 -0.08 -0.03 -0.03 -0.04 1.87 1.69 1jh5J1 LYS 32 HB3 0.01 -0.04 0.12 -0.04 1.79 1.84 1jh5J1 LYS 32 HG2 0.01 0.01 -0.37 -0.04 1.46 1.07 1jh5J1 LYS 32 HG3 -0.05 0.07 -0.04 -0.04 1.46 1.40 1jh5J1 LYS 32 HD2 -0.03 -0.10 0.04 -0.04 1.69 1.56 1jh5J1 LYS 32 HD3 -0.00 -0.07 0.02 -0.04 1.68 1.59 1jh5J1 LYS 32 HE2 0.01 0.04 0.02 -0.04 2.99 3.01 1jh5J1 LYS 32 HE3 -0.01 0.25 0.04 -0.04 2.99 3.23 1jh5J1 ARG 33 H 0.03 0.83 0.37 -0.55 8.46 9.14 1jh5J1 ARG 33 HA 0.11 0.11 1.01 -0.75 4.34 4.82 1jh5J1 ARG 33 HB2 0.30 0.01 -0.07 -0.04 1.90 2.10 1jh5J1 ARG 33 HB3 0.30 0.04 0.21 -0.04 1.80 2.31 1jh5J1 ARG 33 HG2 0.10 -0.02 -0.15 -0.04 1.67 1.56 1jh5J1 ARG 33 HG3 0.08 -0.03 0.01 -0.04 1.67 1.69 1jh5J1 ARG 33 HD2 0.05 0.00 -0.02 -0.04 3.22 3.21 1jh5J1 ARG 33 HD3 0.12 0.03 -0.02 -0.04 3.22 3.31 1jh5J1 GLY 34 H 0.05 0.17 0.17 -0.55 8.43 8.27 1jh5J1 GLY 34 HA2 0.04 0.05 0.35 -0.51 4.01 3.93 1jh5J1 GLY 34 HA3 0.05 0.04 0.77 -0.51 4.01 4.35 1jh5J1 SER 35 H 0.03 0.02 0.21 -0.55 8.46 8.18 1jh5J1 SER 35 HA 0.02 0.33 0.99 -0.75 4.49 5.07 1jh5J1 SER 35 HB2 0.02 0.05 0.03 -0.04 3.95 4.01 1jh5J1 SER 35 HB3 0.02 0.02 -0.05 -0.04 3.93 3.88 1jh5J1 ALA 36 H 0.05 -0.02 0.13 -0.55 8.40 8.02 1jh5J1 ALA 36 HA 0.07 0.07 0.29 -0.75 4.34 4.02 1jh5J1 ALA 36 HB3 0.17 0.02 0.07 -0.04 1.41 1.63 1jh5J1 LEU 37 H 0.02 0.13 -0.53 -0.55 8.37 7.45 1jh5J1 LEU 37 HA -0.06 0.34 0.94 -0.75 4.35 4.82 1jh5J1 LEU 37 HB2 -0.04 -0.04 -0.21 -0.04 1.64 1.31 1jh5J1 LEU 37 HB3 -0.12 0.05 -0.09 -0.04 1.64 1.44 1jh5J1 LEU 37 HG 0.15 -0.17 -0.71 -0.04 1.64 0.86 1jh5J1 LEU 37 HD13 0.08 -0.00 -0.30 -0.04 0.93 0.67 1jh5J1 LEU 37 HD23 -0.32 0.03 -0.16 -0.04 0.89 0.40 1jh5J1 GLU 38 H -0.08 0.45 0.27 -0.55 8.60 8.69 1jh5J1 GLU 38 HA -0.05 0.12 0.74 -0.75 4.29 4.35 1jh5J1 GLU 38 HB2 -0.04 0.01 -0.08 -0.04 2.09 1.94 1jh5J1 GLU 38 HB3 -0.03 0.10 0.02 -0.04 1.99 2.05 1jh5J1 GLU 38 HG2 -0.02 -0.03 0.05 -0.04 2.34 2.30 1jh5J1 GLU 38 HG3 -0.02 0.12 -0.40 -0.04 2.34 2.00 1jh5J1 GLU 39 H -0.03 0.14 0.18 -0.55 8.60 8.34 1jh5J1 GLU 39 HA -0.04 0.24 0.77 -0.75 4.29 4.51 1jh5J1 GLU 39 HB2 0.00 -0.01 0.01 -0.04 2.09 2.05 1jh5J1 GLU 39 HB3 0.02 -0.04 0.02 -0.04 1.99 1.94 1jh5J1 GLU 39 HG2 -0.04 0.02 -0.07 -0.04 2.34 2.21 1jh5J1 GLU 39 HG3 -0.04 -0.04 0.01 -0.04 2.34 2.23 1jh5J1 LYS 40 H 0.02 0.52 0.13 -0.55 8.42 8.54 1jh5J1 LYS 40 HA 0.01 0.04 0.58 -0.75 4.32 4.20 1jh5J1 LYS 40 HB2 -0.01 0.09 -0.29 -0.04 1.87 1.62 1jh5J1 LYS 40 HB3 -0.01 0.02 -0.10 -0.04 1.79 1.66 1jh5J1 LYS 40 HG2 -0.00 0.01 -0.26 -0.04 1.46 1.16 1jh5J1 LYS 40 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.39 1jh5J1 LYS 40 HD2 -0.02 -0.00 -0.09 -0.04 1.69 1.54 1jh5J1 LYS 40 HD3 -0.02 0.02 -0.12 -0.04 1.68 1.52 1jh5J1 LYS 40 HE2 -0.01 -0.00 -0.09 -0.04 2.99 2.84 1jh5J1 LYS 40 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1jh5J1 GLU 41 H 0.02 0.15 0.08 -0.55 8.60 8.30 1jh5J1 GLU 41 HA 0.02 0.02 0.36 -0.75 4.29 3.94 1jh5J1 GLU 41 HB2 -0.00 0.17 -0.05 -0.04 2.09 2.17 1jh5J1 GLU 41 HB3 -0.01 0.03 0.13 -0.04 1.99 2.09 1jh5J1 GLU 41 HG2 -0.00 0.02 0.02 -0.04 2.34 2.33 1jh5J1 GLU 41 HG3 0.00 -0.12 -0.13 -0.04 2.34 2.05 1jh5J1 ASN 42 H 0.09 0.02 -0.07 -0.55 8.53 8.02 1jh5J1 ASN 42 HA 0.26 -0.06 0.27 -0.75 4.76 4.48 1jh5J1 ASN 42 HB2 0.05 -0.08 -0.34 -0.04 2.88 2.48 1jh5J1 ASN 42 HB3 0.10 0.14 0.16 -0.04 2.79 3.14 1jh5J1 ASN 42 HD21 -0.31 0.47 0.29 -0.04 7.03 7.44 1jh5J1 ASN 42 HD22 0.04 -0.01 0.08 -0.04 7.74 7.81 1jh5J1 LYS 43 H 0.09 0.12 -0.52 -0.55 8.42 7.56 1jh5J1 LYS 43 HA 0.21 0.16 0.90 -0.75 4.32 4.83 1jh5J1 LYS 43 HB2 0.04 0.15 -0.03 -0.04 1.87 1.99 1jh5J1 LYS 43 HB3 0.06 0.04 0.03 -0.04 1.79 1.88 1jh5J1 LYS 43 HG2 0.14 -0.04 -0.02 -0.04 1.46 1.49 1jh5J1 LYS 43 HG3 0.08 0.10 -0.35 -0.04 1.46 1.25 1jh5J1 LYS 43 HD2 0.03 -0.05 -0.16 -0.04 1.69 1.48 1jh5J1 LYS 43 HD3 0.02 -0.06 -0.12 -0.04 1.68 1.48 1jh5J1 LYS 43 HE2 -0.01 0.10 -0.02 -0.04 2.99 3.02 1jh5J1 LYS 43 HE3 0.01 0.05 -0.07 -0.04 2.99 2.94 1jh5J1 ILE 44 H 0.05 0.59 0.28 -0.55 8.25 8.62 1jh5J1 ILE 44 HA -0.10 0.24 0.94 -0.75 4.18 4.51 1jh5J1 ILE 44 HB -0.24 -0.10 0.12 -0.04 1.89 1.63 1jh5J1 ILE 44 HG12 -0.29 0.00 -0.17 -0.04 1.49 0.99 1jh5J1 ILE 44 HG13 -0.23 -0.06 -0.14 -0.04 1.21 0.74 1jh5J1 ILE 44 HG23 -0.25 0.01 -0.16 -0.04 0.93 0.49 1jh5J1 ILE 44 HD13 -0.93 0.01 -0.15 -0.04 0.88 -0.23 1jh5J1 LEU 45 H -0.08 0.76 0.27 -0.55 8.37 8.78 1jh5J1 LEU 45 HA -0.08 0.25 0.93 -0.75 4.35 4.70 1jh5J1 LEU 45 HB2 -0.04 0.01 -0.15 -0.04 1.64 1.42 1jh5J1 LEU 45 HB3 -0.05 -0.07 -0.06 -0.04 1.64 1.42 1jh5J1 LEU 45 HG -0.05 0.01 -0.52 -0.04 1.64 1.03 1jh5J1 LEU 45 HD13 -0.05 0.04 -0.08 -0.04 0.93 0.80 1jh5J1 LEU 45 HD23 -0.03 -0.02 -0.14 -0.04 0.89 0.66 1jh5J1 VAL 46 H -0.13 0.76 0.22 -0.55 8.24 8.55 1jh5J1 VAL 46 HA -0.18 0.17 0.66 -0.75 4.13 4.02 1jh5J1 VAL 46 HB -0.15 0.01 0.13 -0.04 2.12 2.07 1jh5J1 VAL 46 HG13 -0.17 -0.07 -0.44 -0.04 0.97 0.26 1jh5J1 VAL 46 HG23 -0.39 0.01 -0.16 -0.04 0.95 0.37 1jh5J1 LYS 47 H -0.02 0.84 0.29 -0.55 8.42 8.98 1jh5J1 LYS 47 HA -0.01 0.11 0.86 -0.75 4.32 4.52 1jh5J1 LYS 47 HB2 0.01 0.11 -0.03 -0.04 1.87 1.93 1jh5J1 LYS 47 HB3 0.01 -0.06 0.03 -0.04 1.79 1.73 1jh5J1 LYS 47 HG2 -0.02 0.02 -0.31 -0.04 1.46 1.11 1jh5J1 LYS 47 HG3 -0.01 0.04 -0.11 -0.04 1.46 1.34 1jh5J1 LYS 47 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1jh5J1 LYS 47 HD3 -0.02 0.03 -0.17 -0.04 1.68 1.48 1jh5J1 LYS 47 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1jh5J1 LYS 47 HE3 -0.02 0.00 -0.14 -0.04 2.99 2.79 1jh5J1 GLU 48 H 0.09 0.28 -0.02 -0.55 8.60 8.41 1jh5J1 GLU 48 HA 0.05 0.11 0.76 -0.75 4.29 4.46 1jh5J1 GLU 48 HB2 0.14 -0.07 0.07 -0.04 2.09 2.19 1jh5J1 GLU 48 HB3 0.07 0.12 -0.01 -0.04 1.99 2.13 1jh5J1 GLU 48 HG2 0.04 0.06 0.01 -0.04 2.34 2.41 1jh5J1 GLU 48 HG3 0.05 -0.00 -0.49 -0.04 2.34 1.86 1jh5J1 THR 49 H 0.06 0.09 0.14 -0.55 8.28 8.01 1jh5J1 THR 49 HA 0.13 0.11 0.39 -0.75 4.39 4.27 1jh5J1 THR 49 HB 0.03 0.16 0.37 -0.04 4.32 4.84 1jh5J1 THR 49 HG23 0.03 -0.37 0.22 -0.04 1.22 1.05 1jh5J1 GLY 50 H 0.16 0.63 0.43 -0.55 8.43 9.10 1jh5J1 GLY 50 HA2 0.00 0.01 0.33 -0.51 4.01 3.85 1jh5J1 GLY 50 HA3 -0.08 0.14 0.57 -0.51 4.01 4.12 1jh5J1 TYR 51 H 0.03 0.23 0.21 -0.55 8.29 8.21 1jh5J1 TYR 51 HA 0.11 0.20 1.04 -0.75 4.56 5.15 1jh5J1 TYR 51 HB2 -0.05 0.03 0.15 -0.04 3.06 3.15 1jh5J1 TYR 51 HB3 0.03 0.02 -0.02 -0.04 2.98 2.97 1jh5J1 TYR 51 HD2 0.03 -0.00 -0.08 -0.04 7.15 7.06 1jh5J1 TYR 51 HE2 0.04 0.01 -0.06 -0.04 6.85 6.80 1jh5J1 PHE 52 H 0.35 0.67 0.42 -0.55 8.34 9.22 1jh5J1 PHE 52 HA 0.14 0.23 1.24 -0.75 4.62 5.47 1jh5J1 PHE 52 HB2 0.03 -0.02 -0.03 -0.04 3.15 3.10 1jh5J1 PHE 52 HB3 0.04 -0.00 -0.10 -0.04 3.06 2.96 1jh5J1 PHE 52 HD2 -0.01 0.01 -0.30 -0.04 7.28 6.94 1jh5J1 PHE 52 HE2 -0.03 -0.04 -0.18 -0.04 7.38 7.09 1jh5J1 PHE 52 HZ -0.01 0.26 -0.07 -0.04 7.32 7.45 1jh5J1 PHE 53 H 0.37 0.77 0.42 -0.55 8.34 9.34 1jh5J1 PHE 53 HA 0.16 0.19 0.85 -0.75 4.62 5.06 1jh5J1 PHE 53 HB2 0.10 0.00 0.05 -0.04 3.15 3.26 1jh5J1 PHE 53 HB3 0.14 0.01 0.20 -0.04 3.06 3.37 1jh5J1 PHE 53 HD2 0.14 -0.02 -0.13 -0.04 7.28 7.23 1jh5J1 PHE 53 HE2 -0.01 0.00 -0.15 -0.04 7.38 7.18 1jh5J1 PHE 53 HZ 0.13 0.00 -0.12 -0.04 7.32 7.29 1jh5J1 ILE 54 H -0.24 0.85 0.43 -0.55 8.25 8.73 1jh5J1 ILE 54 HA -0.22 -0.11 1.13 -0.75 4.18 4.23 1jh5J1 ILE 54 HB 0.30 0.02 0.06 -0.04 1.89 2.23 1jh5J1 ILE 54 HG12 -0.05 0.01 -0.21 -0.04 1.49 1.20 1jh5J1 ILE 54 HG13 0.12 -0.07 -0.59 -0.04 1.21 0.62 1jh5J1 ILE 54 HG23 -0.07 0.03 -0.10 -0.04 0.93 0.75 1jh5J1 ILE 54 HD13 0.07 0.01 -0.16 -0.04 0.88 0.75 1jh5J1 TYR 55 H -0.57 -0.03 0.35 -0.55 8.29 7.50 1jh5J1 TYR 55 HA -0.35 0.35 1.17 -0.75 4.56 4.97 1jh5J1 TYR 55 HB2 -0.13 0.02 0.08 -0.04 3.06 3.00 1jh5J1 TYR 55 HB3 -0.29 0.01 -0.11 -0.04 2.98 2.55 1jh5J1 TYR 55 HD2 0.15 0.01 -0.21 -0.04 7.15 7.06 1jh5J1 TYR 55 HE2 0.14 0.07 -0.21 -0.04 6.85 6.81 1jh5J1 GLY 56 H -0.24 0.31 0.27 -0.55 8.43 8.23 1jh5J1 GLY 56 HA2 0.14 0.16 0.58 -0.51 4.01 4.37 1jh5J1 GLY 56 HA3 0.10 0.04 0.53 -0.51 4.01 4.17 1jh5J1 GLN 57 H -0.36 0.53 0.40 -0.55 8.47 8.49 1jh5J1 GLN 57 HA -0.06 0.42 1.09 -0.75 4.36 5.06 1jh5J1 GLN 57 HB2 0.07 -0.09 -0.06 -0.04 2.15 2.03 1jh5J1 GLN 57 HB3 -1.31 -0.02 0.06 -0.04 2.02 0.72 1jh5J1 GLN 57 HG2 -0.25 0.28 -0.17 -0.04 2.40 2.22 1jh5J1 GLN 57 HG3 -0.02 -0.11 -0.20 -0.04 2.39 2.02 1jh5J1 GLN 57 HE21 0.14 -0.07 -0.08 -0.04 6.97 6.92 1jh5J1 GLN 57 HE22 -0.03 0.38 0.07 -0.04 7.69 8.06 1jh5J1 VAL 58 H -0.18 0.33 0.31 -0.55 8.24 8.15 1jh5J1 VAL 58 HA -0.34 0.14 0.82 -0.75 4.13 4.00 1jh5J1 VAL 58 HB -0.62 -0.02 -0.03 -0.04 2.12 1.42 1jh5J1 VAL 58 HG13 -0.78 -0.02 -0.28 -0.04 0.97 -0.15 1jh5J1 VAL 58 HG23 -0.56 0.01 -0.26 -0.04 0.95 0.10 1jh5J1 LEU 59 H -0.29 0.24 0.05 -0.55 8.37 7.83 1jh5J1 LEU 59 HA -0.18 0.05 0.94 -0.75 4.35 4.40 1jh5J1 LEU 59 HB2 -0.10 0.04 -0.01 -0.04 1.64 1.53 1jh5J1 LEU 59 HB3 -0.11 -0.08 0.15 -0.04 1.64 1.56 1jh5J1 LEU 59 HG -0.03 0.09 -0.09 -0.04 1.64 1.57 1jh5J1 LEU 59 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 1jh5J1 LEU 59 HD23 -0.02 -0.06 -0.23 -0.04 0.89 0.54 1jh5J1 TYR 60 H -0.07 -0.25 0.22 -0.55 8.29 7.64 1jh5J1 TYR 60 HA -0.04 0.22 0.86 -0.75 4.56 4.85 1jh5J1 TYR 60 HB2 -0.02 -0.02 0.12 -0.04 3.06 3.10 1jh5J1 TYR 60 HB3 -0.04 0.03 -0.00 -0.04 2.98 2.93 1jh5J1 TYR 60 HD2 -0.03 0.03 -0.12 -0.04 7.15 6.99 1jh5J1 TYR 60 HE2 0.02 0.07 -0.18 -0.04 6.85 6.72 1jh5J1 THR 61 H 0.06 0.72 0.27 -0.55 8.28 8.79 1jh5J1 THR 61 HA 0.04 0.27 0.57 -0.75 4.39 4.52 1jh5J1 THR 61 HB 0.01 0.05 0.07 -0.04 4.32 4.41 1jh5J1 THR 61 HG23 -0.00 0.01 -0.27 -0.04 1.22 0.92 1jh5J1 ASP 62 H 0.09 -0.00 -0.00 -0.55 8.40 7.93 1jh5J1 ASP 62 HA 0.02 0.13 0.67 -0.75 4.63 4.69 1jh5J1 ASP 62 HB2 0.04 -0.04 0.22 -0.04 2.71 2.89 1jh5J1 ASP 62 HB3 -0.00 0.02 0.03 -0.04 2.70 2.71 1jh5J1 LYS 63 H 0.01 0.15 0.11 -0.55 8.42 8.13 1jh5J1 LYS 63 HA 0.01 0.28 0.87 -0.75 4.32 4.73 1jh5J1 LYS 63 HB2 0.02 0.08 0.22 -0.04 1.87 2.15 1jh5J1 LYS 63 HB3 0.02 0.06 -0.12 -0.04 1.79 1.71 1jh5J1 LYS 63 HG2 0.01 -0.07 0.08 -0.04 1.46 1.44 1jh5J1 LYS 63 HG3 0.02 -0.05 -0.07 -0.04 1.46 1.32 1jh5J1 LYS 63 HD2 0.01 -0.07 0.05 -0.04 1.69 1.64 1jh5J1 LYS 63 HD3 0.02 0.05 0.12 -0.04 1.68 1.83 1jh5J1 LYS 63 HE2 0.01 0.05 -0.06 -0.04 2.99 2.95 1jh5J1 LYS 63 HE3 0.01 -0.07 0.03 -0.04 2.99 2.92 1jh5J1 THR 64 H -0.02 0.04 -0.32 -0.55 8.28 7.43 1jh5J1 THR 64 HA 0.07 0.23 0.65 -0.75 4.39 4.58 1jh5J1 THR 64 HB 0.06 0.07 0.18 -0.04 4.32 4.59 1jh5J1 THR 64 HG23 0.02 -0.01 -0.01 -0.04 1.22 1.18 1jh5J1 TYR 65 H 0.09 0.58 -0.21 -0.55 8.29 8.20 1jh5J1 TYR 65 HA -0.02 0.20 0.41 -0.75 4.56 4.39 1jh5J1 TYR 65 HB2 -0.02 -0.01 0.11 -0.04 3.06 3.10 1jh5J1 TYR 65 HB3 -0.02 -0.04 -0.12 -0.04 2.98 2.76 1jh5J1 TYR 65 HD2 -0.03 -0.06 -0.15 -0.04 7.15 6.87 1jh5J1 TYR 65 HE2 -0.03 -0.03 -0.03 -0.04 6.85 6.72 1jh5J1 ALA 66 H -0.49 0.91 -0.12 -0.55 8.40 8.15 1jh5J1 ALA 66 HA -0.35 0.16 0.57 -0.75 4.34 3.98 1jh5J1 ALA 66 HB3 -0.85 0.02 -0.05 -0.04 1.41 0.49 1jh5J1 MET 67 H -0.33 0.65 0.21 -0.55 8.47 8.46 1jh5J1 MET 67 HA -0.40 0.22 0.91 -0.75 4.52 4.50 1jh5J1 MET 67 HB2 -0.66 0.04 -0.02 -0.04 2.15 1.47 1jh5J1 MET 67 HB3 -1.31 -0.06 0.04 -0.04 2.03 0.67 1jh5J1 MET 67 HG2 -0.22 -0.02 -0.39 -0.04 2.63 1.97 1jh5J1 MET 67 HG3 -0.13 -0.10 -0.09 -0.04 2.56 2.20 1jh5J1 MET 67 HE3 -0.02 -0.03 -0.02 -0.04 2.10 1.99 1jh5J1 GLY 68 H -0.58 0.24 0.18 -0.55 8.43 7.72 1jh5J1 GLY 68 HA2 -0.19 -0.04 0.27 -0.51 4.01 3.54 1jh5J1 GLY 68 HA3 -0.22 0.33 0.62 -0.51 4.01 4.23 1jh5J1 HIS 69 H -0.24 0.20 0.24 -0.55 8.41 8.06 1jh5J1 HIS 69 HA -0.12 0.31 1.03 -0.75 4.63 5.09 1jh5J1 HIS 69 HB2 -0.08 0.02 0.01 -0.04 3.26 3.17 1jh5J1 HIS 69 HB3 0.03 -0.03 -0.18 -0.04 3.20 2.98 1jh5J1 HIS 69 HD2 -0.06 0.01 -0.27 -0.04 6.97 6.61 1jh5J1 HIS 69 HE1 0.03 0.31 0.09 -0.04 7.75 8.13 1jh5J1 LEU 70 H -0.03 0.62 0.42 -0.55 8.37 8.83 1jh5J1 LEU 70 HA -0.06 0.11 1.03 -0.75 4.35 4.68 1jh5J1 LEU 70 HB2 -0.05 -0.07 0.00 -0.04 1.64 1.49 1jh5J1 LEU 70 HB3 -0.04 0.03 -0.04 -0.04 1.64 1.55 1jh5J1 LEU 70 HG -0.16 0.08 -0.11 -0.04 1.64 1.40 1jh5J1 LEU 70 HD13 -0.06 -0.01 -0.12 -0.04 0.93 0.71 1jh5J1 LEU 70 HD23 -0.08 0.04 -0.22 -0.04 0.89 0.59 1jh5J1 ILE 71 H 0.01 0.34 0.21 -0.55 8.25 8.26 1jh5J1 ILE 71 HA 0.04 0.27 1.04 -0.75 4.18 4.77 1jh5J1 ILE 71 HB 0.17 0.09 0.18 -0.04 1.89 2.28 1jh5J1 ILE 71 HG12 0.17 0.04 -0.09 -0.04 1.49 1.57 1jh5J1 ILE 71 HG13 0.16 -0.09 -0.22 -0.04 1.21 1.01 1jh5J1 ILE 71 HG23 0.23 -0.02 -0.15 -0.04 0.93 0.95 1jh5J1 ILE 71 HD13 0.26 -0.01 -0.24 -0.04 0.88 0.85 1jh5J1 GLN 72 H 0.05 0.67 0.31 -0.55 8.47 8.95 1jh5J1 GLN 72 HA -0.04 0.14 1.29 -0.75 4.36 5.00 1jh5J1 GLN 72 HB2 0.07 -0.02 -0.07 -0.04 2.15 2.08 1jh5J1 GLN 72 HB3 0.03 0.07 -0.06 -0.04 2.02 2.02 1jh5J1 GLN 72 HG2 0.01 -0.03 -0.31 -0.04 2.40 2.03 1jh5J1 GLN 72 HG3 0.03 0.00 -0.29 -0.04 2.39 2.10 1jh5J1 GLN 72 HE21 0.14 0.02 -0.15 -0.04 6.97 6.94 1jh5J1 GLN 72 HE22 0.04 -0.03 -0.17 -0.04 7.69 7.49 1jh5J1 ARG 73 H -0.03 0.89 0.44 -0.55 8.46 9.21 1jh5J1 ARG 73 HA -0.02 0.34 1.09 -0.75 4.34 4.99 1jh5J1 ARG 73 HB2 -0.08 -0.03 -0.07 -0.04 1.90 1.68 1jh5J1 ARG 73 HB3 -0.06 -0.02 0.15 -0.04 1.80 1.83 1jh5J1 ARG 73 HG2 -0.05 0.02 -0.29 -0.04 1.67 1.31 1jh5J1 ARG 73 HG3 -0.08 -0.02 -0.06 -0.04 1.67 1.47 1jh5J1 ARG 73 HD2 -0.06 0.01 -0.04 -0.04 3.22 3.09 1jh5J1 ARG 73 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.06 1jh5J1 LYS 74 H -0.03 0.51 0.32 -0.55 8.42 8.68 1jh5J1 LYS 74 HA -0.01 0.31 1.10 -0.75 4.32 4.96 1jh5J1 LYS 74 HB2 -0.02 -0.10 0.27 -0.04 1.87 1.97 1jh5J1 LYS 74 HB3 -0.02 0.08 0.03 -0.04 1.79 1.84 1jh5J1 LYS 74 HG2 0.01 0.01 -0.08 -0.04 1.46 1.35 1jh5J1 LYS 74 HG3 0.02 -0.03 -0.20 -0.04 1.46 1.21 1jh5J1 LYS 74 HD2 0.00 -0.01 -0.08 -0.04 1.69 1.57 1jh5J1 LYS 74 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.57 1jh5J1 LYS 74 HE2 0.02 -0.02 -0.12 -0.04 2.99 2.83 1jh5J1 LYS 74 HE3 0.04 -0.01 -0.17 -0.04 2.99 2.81 1jh5J1 LYS 75 H -0.02 0.59 0.23 -0.55 8.42 8.67 1jh5J1 LYS 75 HA -0.05 -0.11 0.43 -0.75 4.32 3.84 1jh5J1 LYS 75 HB2 0.00 -0.03 0.10 -0.04 1.87 1.91 1jh5J1 LYS 75 HB3 0.01 0.17 0.08 -0.04 1.79 2.01 1jh5J1 LYS 75 HG2 -0.00 -0.09 0.03 -0.04 1.46 1.36 1jh5J1 LYS 75 HG3 -0.00 0.04 0.02 -0.04 1.46 1.47 1jh5J1 LYS 75 HD2 0.03 0.05 -0.00 -0.04 1.69 1.72 1jh5J1 LYS 75 HD3 0.06 0.04 0.04 -0.04 1.68 1.79 1jh5J1 LYS 75 HE2 0.02 -0.06 0.00 -0.04 2.99 2.91 1jh5J1 LYS 75 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1jh5J1 VAL 76 H -0.12 0.02 0.16 -0.55 8.24 7.75 1jh5J1 VAL 76 HA -0.07 0.16 0.46 -0.75 4.13 3.92 1jh5J1 VAL 76 HB -0.59 -0.08 -0.01 -0.04 2.12 1.39 1jh5J1 VAL 76 HG13 -0.09 0.00 -0.00 -0.04 0.97 0.84 1jh5J1 VAL 76 HG23 -0.17 0.17 -0.21 -0.04 0.95 0.70 1jh5J1 HIS 77 H -0.09 0.01 0.03 -0.55 8.41 7.82 1jh5J1 HIS 77 HA -0.17 0.14 0.78 -0.75 4.63 4.63 1jh5J1 HIS 77 HB2 0.04 -0.01 0.01 -0.04 3.26 3.27 1jh5J1 HIS 77 HB3 -0.26 -0.02 -0.03 -0.04 3.20 2.85 1jh5J1 HIS 77 HD2 0.07 -0.01 -0.03 -0.04 6.97 6.95 1jh5J1 HIS 77 HE1 -0.03 0.03 -0.07 -0.04 7.75 7.64 1jh5J1 VAL 78 H -0.32 0.02 0.05 -0.55 8.24 7.44 1jh5J1 VAL 78 HA 0.05 0.28 1.08 -0.75 4.13 4.79 1jh5J1 VAL 78 HB -0.08 -0.10 0.02 -0.04 2.12 1.92 1jh5J1 VAL 78 HG13 0.02 0.02 -0.33 -0.04 0.97 0.64 1jh5J1 VAL 78 HG23 -0.02 0.02 -0.40 -0.04 0.95 0.51 1jh5J1 PHE 79 H -0.28 0.04 0.06 -0.55 8.34 7.61 1jh5J1 PHE 79 HA -0.00 -0.06 0.42 -0.75 4.62 4.22 1jh5J1 PHE 79 HB2 0.01 0.29 0.38 -0.04 3.15 3.79 1jh5J1 PHE 79 HB3 0.00 -0.05 0.01 -0.04 3.06 2.98 1jh5J1 PHE 79 HD2 0.01 0.15 -0.19 -0.04 7.28 7.20 1jh5J1 PHE 79 HE2 0.01 0.01 -0.11 -0.04 7.38 7.25 1jh5J1 PHE 79 HZ -0.03 0.01 -0.07 -0.04 7.32 7.18 1jh5J1 GLY 80 H 0.11 0.07 0.12 -0.55 8.43 8.18 1jh5J1 GLY 80 HA2 0.05 0.03 0.34 -0.51 4.01 3.92 1jh5J1 GLY 80 HA3 0.07 -0.01 0.38 -0.51 4.01 3.94 1jh5J1 ASP 81 H 0.04 0.09 0.13 -0.55 8.40 8.11 1jh5J1 ASP 81 HA 0.02 0.21 0.74 -0.75 4.63 4.85 1jh5J1 ASP 81 HB2 0.02 0.02 0.16 -0.04 2.71 2.87 1jh5J1 ASP 81 HB3 0.02 -0.04 0.05 -0.04 2.70 2.68 1jh5J1 GLU 82 H 0.06 0.43 -0.40 -0.55 8.60 8.14 1jh5J1 GLU 82 HA 0.04 -0.01 0.45 -0.75 4.29 4.02 1jh5J1 GLU 82 HB2 0.08 0.05 -0.12 -0.04 2.09 2.07 1jh5J1 GLU 82 HB3 0.06 0.03 -0.11 -0.04 1.99 1.93 1jh5J1 GLU 82 HG2 0.06 -0.13 0.03 -0.04 2.34 2.26 1jh5J1 GLU 82 HG3 0.13 0.14 0.07 -0.04 2.34 2.63 1jh5J1 LEU 83 H 0.02 0.13 0.15 -0.55 8.37 8.13 1jh5J1 LEU 83 HA 0.01 0.12 0.68 -0.75 4.35 4.41 1jh5J1 LEU 83 HB2 0.01 0.01 0.14 -0.04 1.64 1.75 1jh5J1 LEU 83 HB3 0.01 -0.03 0.07 -0.04 1.64 1.65 1jh5J1 LEU 83 HG 0.01 0.02 0.01 -0.04 1.64 1.63 1jh5J1 LEU 83 HD13 0.01 0.00 0.00 -0.04 0.93 0.91 1jh5J1 LEU 83 HD23 0.01 0.00 0.04 -0.04 0.89 0.89 1jh5J1 SER 84 H 0.00 0.17 0.07 -0.55 8.46 8.16 1jh5J1 SER 84 HA 0.01 0.14 0.46 -0.75 4.49 4.34 1jh5J1 SER 84 HB2 -0.01 0.11 0.08 -0.04 3.95 4.10 1jh5J1 SER 84 HB3 -0.00 0.01 -0.04 -0.04 3.93 3.86 1jh5J1 LEU 85 H 0.00 0.05 -0.43 -0.55 8.37 7.45 1jh5J1 LEU 85 HA 0.00 0.37 1.05 -0.75 4.35 5.01 1jh5J1 LEU 85 HB2 0.01 -0.04 -0.07 -0.04 1.64 1.49 1jh5J1 LEU 85 HB3 0.01 -0.04 0.10 -0.04 1.64 1.67 1jh5J1 LEU 85 HG 0.03 -0.02 -0.10 -0.04 1.64 1.51 1jh5J1 LEU 85 HD13 0.04 0.00 -0.33 -0.04 0.93 0.60 1jh5J1 LEU 85 HD23 0.03 0.06 -0.15 -0.04 0.89 0.78 1jh5J1 VAL 86 H -0.01 0.63 0.28 -0.55 8.24 8.59 1jh5J1 VAL 86 HA -0.01 0.17 0.93 -0.75 4.13 4.46 1jh5J1 VAL 86 HB -0.04 -0.04 0.09 -0.04 2.12 2.09 1jh5J1 VAL 86 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.69 1jh5J1 VAL 86 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.83 1jh5J1 THR 87 H -0.03 0.21 0.12 -0.55 8.28 8.04 1jh5J1 THR 87 HA -0.06 0.13 1.03 -0.75 4.39 4.73 1jh5J1 THR 87 HB -0.02 -0.02 -0.09 -0.04 4.32 4.16 1jh5J1 THR 87 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 1jh5J1 LEU 88 H -0.22 0.50 0.33 -0.55 8.37 8.44 1jh5J1 LEU 88 HA -0.34 0.09 0.73 -0.75 4.35 4.07 1jh5J1 LEU 88 HB2 -0.91 0.05 0.05 -0.04 1.64 0.80 1jh5J1 LEU 88 HB3 -1.67 -0.03 0.01 -0.04 1.64 -0.09 1jh5J1 LEU 88 HG -0.34 -0.00 -0.05 -0.04 1.64 1.21 1jh5J1 LEU 88 HD13 -0.17 0.02 -0.23 -0.04 0.93 0.51 1jh5J1 LEU 88 HD23 -0.25 -0.00 -0.14 -0.04 0.89 0.45 1jh5J1 PHE 89 H -0.08 0.12 0.12 -0.55 8.34 7.94 1jh5J1 PHE 89 HA -0.02 0.03 0.40 -0.75 4.62 4.28 1jh5J1 PHE 89 HB2 -0.04 0.01 0.10 -0.04 3.15 3.18 1jh5J1 PHE 89 HB3 -0.05 0.00 -0.05 -0.04 3.06 2.92 1jh5J1 PHE 89 HD2 -0.01 0.04 -0.08 -0.04 7.28 7.19 1jh5J1 PHE 89 HE2 -0.01 0.02 -0.06 -0.04 7.38 7.29 1jh5J1 PHE 89 HZ 0.03 0.01 -0.55 -0.04 7.32 6.77 1jh5J1 ARG 90 H 0.12 0.02 0.22 -0.55 8.46 8.26 1jh5J1 ARG 90 HA -0.11 0.16 0.66 -0.75 4.34 4.29 1jh5J1 ARG 90 HB2 -0.05 -0.13 -0.01 -0.04 1.90 1.67 1jh5J1 ARG 90 HB3 -0.02 0.21 -0.39 -0.04 1.80 1.57 1jh5J1 ARG 90 HG2 -0.06 -0.02 -0.48 -0.04 1.67 1.07 1jh5J1 ARG 90 HG3 -0.09 0.05 -0.13 -0.04 1.67 1.46 1jh5J1 ARG 90 HD2 -0.04 -0.05 -0.11 -0.04 3.22 2.98 1jh5J1 ARG 90 HD3 -0.02 0.03 -0.07 -0.04 3.22 3.12 1jh5J1 CYS 91 H -0.29 0.35 0.31 -0.55 8.50 8.32 1jh5J1 CYS 91 HA -0.08 0.23 0.94 -0.75 4.58 4.92 1jh5J1 CYS 91 HB2 -0.06 0.04 0.08 -0.04 2.97 2.98 1jh5J1 CYS 91 HB3 -0.10 0.03 -0.14 -0.04 2.97 2.72 1jh5J1 ILE 92 H -0.06 0.25 0.24 -0.55 8.25 8.13 1jh5J1 ILE 92 HA -0.15 0.27 1.01 -0.75 4.18 4.55 1jh5J1 ILE 92 HB -0.07 -0.04 -0.00 -0.04 1.89 1.74 1jh5J1 ILE 92 HG12 -0.12 0.07 -0.19 -0.04 1.49 1.21 1jh5J1 ILE 92 HG13 -0.08 -0.11 -0.68 -0.04 1.21 0.29 1jh5J1 ILE 92 HG23 -0.14 0.00 -0.10 -0.04 0.93 0.65 1jh5J1 ILE 92 HD13 -0.05 -0.00 -0.10 -0.04 0.88 0.68 1jh5J1 GLN 93 H -0.19 0.61 0.25 -0.55 8.47 8.60 1jh5J1 GLN 93 HA -0.04 0.07 0.71 -0.75 4.36 4.34 1jh5J1 GLN 93 HB2 -0.04 -0.11 -0.11 -0.04 2.15 1.85 1jh5J1 GLN 93 HB3 -0.00 0.10 -0.07 -0.04 2.02 2.01 1jh5J1 GLN 93 HG2 0.02 0.29 0.01 -0.04 2.40 2.67 1jh5J1 GLN 93 HG3 0.10 -0.06 -0.22 -0.04 2.39 2.16 1jh5J1 GLN 93 HE21 0.05 -0.02 0.08 -0.04 6.97 7.05 1jh5J1 GLN 93 HE22 0.09 0.18 -0.10 -0.04 7.69 7.82 1jh5J1 ASN 94 H -0.04 0.10 0.14 -0.55 8.53 8.18 1jh5J1 ASN 94 HA -0.10 0.31 0.63 -0.75 4.76 4.84 1jh5J1 ASN 94 HB2 0.00 -0.07 0.13 -0.04 2.88 2.90 1jh5J1 ASN 94 HB3 0.02 0.06 0.04 -0.04 2.79 2.87 1jh5J1 ASN 94 HD21 0.02 -0.01 0.03 -0.04 7.03 7.04 1jh5J1 ASN 94 HD22 0.01 -0.02 0.06 -0.04 7.74 7.75 1jh5J1 MET 95 H -0.05 0.33 -0.13 -0.55 8.47 8.08 1jh5J1 MET 95 HA -0.01 0.19 0.83 -0.75 4.52 4.78 1jh5J1 MET 95 HB2 -0.03 -0.18 -0.31 -0.04 2.15 1.59 1jh5J1 MET 95 HB3 -0.01 0.15 -0.03 -0.04 2.03 2.11 1jh5J1 MET 95 HG2 -0.15 -0.05 -0.39 -0.04 2.63 2.00 1jh5J1 MET 95 HG3 -0.08 -0.03 -0.29 -0.04 2.56 2.13 1jh5J1 MET 95 HE3 0.06 -0.06 -0.13 -0.04 2.10 1.94 1jh5J1 PRO 96 HA 0.02 0.12 0.45 -0.51 4.44 4.53 1jh5J1 PRO 96 HB2 0.02 -0.13 -0.11 -0.04 2.28 2.02 1jh5J1 PRO 96 HB3 0.02 0.03 0.09 -0.04 2.02 2.11 1jh5J1 PRO 96 HG2 0.02 0.09 -0.12 -0.04 2.03 1.99 1jh5J1 PRO 96 HG3 0.02 0.10 -0.04 -0.04 2.03 2.07 1jh5J1 PRO 96 HD2 0.02 0.08 -0.02 -0.04 3.68 3.72 1jh5J1 PRO 96 HD3 0.02 0.19 0.14 -0.04 3.65 3.96 1jh5J1 GLU 97 H 0.02 -0.03 0.17 -0.55 8.60 8.22 1jh5J1 GLU 97 HA 0.02 0.31 0.95 -0.75 4.29 4.82 1jh5J1 GLU 97 HB2 0.02 0.01 0.01 -0.04 2.09 2.09 1jh5J1 GLU 97 HB3 0.01 -0.03 0.05 -0.04 1.99 1.98 1jh5J1 GLU 97 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 1jh5J1 GLU 97 HG3 0.02 0.06 0.17 -0.04 2.34 2.54 1jh5J1 THR 98 H 0.01 -0.15 0.09 -0.55 8.28 7.68 1jh5J1 THR 98 HA 0.01 0.25 0.80 -0.75 4.39 4.69 1jh5J1 THR 98 HB 0.01 0.06 0.02 -0.04 4.32 4.38 1jh5J1 THR 98 HG23 0.01 -0.01 0.00 -0.04 1.22 1.18 1jh5J1 LEU 99 H 0.01 0.02 -0.01 -0.55 8.37 7.85 1jh5J1 LEU 99 HA 0.01 0.35 1.03 -0.75 4.35 4.99 1jh5J1 LEU 99 HB2 0.01 -0.05 0.13 -0.04 1.64 1.69 1jh5J1 LEU 99 HB3 0.01 0.06 0.06 -0.04 1.64 1.73 1jh5J1 LEU 99 HG 0.01 -0.14 -0.28 -0.04 1.64 1.19 1jh5J1 LEU 99 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.87 1jh5J1 LEU 99 HD23 0.01 0.07 -0.06 -0.04 0.89 0.87 1jh5J1 PRO 100 HA 0.02 -0.08 0.25 -0.51 4.44 4.12 1jh5J1 PRO 100 HB2 0.02 0.10 -0.25 -0.04 2.28 2.11 1jh5J1 PRO 100 HB3 0.03 0.21 -0.47 -0.04 2.02 1.75 1jh5J1 PRO 100 HG2 0.02 -0.01 -0.44 -0.04 2.03 1.55 1jh5J1 PRO 100 HG3 0.02 0.04 -0.40 -0.04 2.03 1.65 1jh5J1 PRO 100 HD2 0.01 0.15 -0.03 -0.04 3.68 3.77 1jh5J1 PRO 100 HD3 0.01 0.13 -1.01 -0.04 3.65 2.75 1jh5J1 ASN 101 H 0.03 0.08 0.04 -0.55 8.53 8.14 1jh5J1 ASN 101 HA 0.03 0.06 0.53 -0.75 4.76 4.63 1jh5J1 ASN 101 HB2 0.02 0.06 0.04 -0.04 2.88 2.96 1jh5J1 ASN 101 HB3 0.02 -0.06 0.13 -0.04 2.79 2.84 1jh5J1 ASN 101 HD21 0.01 -0.11 -0.12 -0.04 7.03 6.78 1jh5J1 ASN 101 HD22 0.02 0.19 -0.26 -0.04 7.74 7.64 1jh5J1 ASN 102 H 0.08 0.32 0.23 -0.55 8.53 8.61 1jh5J1 ASN 102 HA 0.05 0.38 1.51 -0.75 4.76 5.95 1jh5J1 ASN 102 HB2 0.12 -0.08 0.08 -0.04 2.88 2.96 1jh5J1 ASN 102 HB3 0.11 0.07 -0.04 -0.04 2.79 2.89 1jh5J1 ASN 102 HD21 0.02 -0.01 0.03 -0.04 7.03 7.03 1jh5J1 ASN 102 HD22 0.03 -0.05 -0.06 -0.04 7.74 7.61 1jh5J1 SER 103 H 0.06 -0.51 0.30 -0.55 8.46 7.75 1jh5J1 SER 103 HA -0.09 0.46 0.84 -0.75 4.49 4.94 1jh5J1 SER 103 HB2 -0.02 -0.07 -0.04 -0.04 3.95 3.77 1jh5J1 SER 103 HB3 0.02 0.01 -0.58 -0.04 3.93 3.34 1jh5J1 CYS 104 H 0.05 0.32 0.30 -0.55 8.50 8.63 1jh5J1 CYS 104 HA 0.13 0.17 0.86 -0.75 4.58 4.99 1jh5J1 CYS 104 HB2 0.22 0.02 -0.38 -0.04 2.97 2.79 1jh5J1 CYS 104 HB3 0.33 -0.11 -0.00 -0.04 2.97 3.15 1jh5J1 TYR 105 H 0.22 0.21 0.20 -0.55 8.29 8.37 1jh5J1 TYR 105 HA 0.10 0.29 1.04 -0.75 4.56 5.24 1jh5J1 TYR 105 HB2 0.08 -0.00 0.00 -0.04 3.06 3.10 1jh5J1 TYR 105 HB3 0.08 0.00 0.10 -0.04 2.98 3.12 1jh5J1 TYR 105 HD2 0.17 0.01 -0.23 -0.04 7.15 7.06 1jh5J1 TYR 105 HE2 0.27 -0.01 -0.13 -0.04 6.85 6.93 1jh5J1 SER 106 H -0.61 0.48 0.33 -0.55 8.46 8.12 1jh5J1 SER 106 HA -0.08 0.08 0.60 -0.75 4.49 4.34 1jh5J1 SER 106 HB2 -0.08 0.07 -0.28 -0.04 3.95 3.62 1jh5J1 SER 106 HB3 -0.12 -0.05 -0.07 -0.04 3.93 3.65 1jh5J1 ALA 107 H -0.21 0.31 0.25 -0.55 8.40 8.20 1jh5J1 ALA 107 HA -0.52 0.25 0.83 -0.75 4.34 4.14 1jh5J1 ALA 107 HB3 -0.31 -0.03 -0.01 -0.04 1.41 1.02 1jh5J1 GLY 108 H -0.78 0.57 0.42 -0.55 8.43 8.10 1jh5J1 GLY 108 HA2 -0.18 0.08 0.51 -0.51 4.01 3.90 1jh5J1 GLY 108 HA3 -1.05 0.07 0.41 -0.51 4.01 2.94 1jh5J1 ILE 109 H 0.20 0.20 0.25 -0.55 8.25 8.35 1jh5J1 ILE 109 HA 0.30 0.34 1.21 -0.75 4.18 5.27 1jh5J1 ILE 109 HB 0.22 -0.02 0.11 -0.04 1.89 2.15 1jh5J1 ILE 109 HG12 0.35 0.03 -0.10 -0.04 1.49 1.73 1jh5J1 ILE 109 HG13 0.29 -0.11 -0.15 -0.04 1.21 1.20 1jh5J1 ILE 109 HG23 0.28 0.01 -0.14 -0.04 0.93 1.04 1jh5J1 ILE 109 HD13 0.12 0.01 -0.04 -0.04 0.88 0.93 1jh5J1 ALA 110 H 0.27 0.65 0.41 -0.55 8.40 9.19 1jh5J1 ALA 110 HA 0.16 0.12 0.75 -0.75 4.34 4.61 1jh5J1 ALA 110 HB3 0.06 0.02 -0.08 -0.04 1.41 1.37 1jh5J1 LYS 111 H -0.01 0.17 0.19 -0.55 8.42 8.22 1jh5J1 LYS 111 HA -0.34 0.20 1.01 -0.75 4.32 4.44 1jh5J1 LYS 111 HB2 -0.59 -0.03 0.06 -0.04 1.87 1.28 1jh5J1 LYS 111 HB3 -0.15 -0.02 0.14 -0.04 1.79 1.71 1jh5J1 LYS 111 HG2 -0.21 0.03 -0.18 -0.04 1.46 1.07 1jh5J1 LYS 111 HG3 -0.74 0.04 -0.03 -0.04 1.46 0.69 1jh5J1 LYS 111 HD2 -0.20 -0.02 -0.03 -0.04 1.69 1.40 1jh5J1 LYS 111 HD3 -0.08 -0.01 -0.05 -0.04 1.68 1.50 1jh5J1 LYS 111 HE2 -0.05 -0.00 -0.07 -0.04 2.99 2.82 1jh5J1 LYS 111 HE3 -0.09 -0.01 -0.06 -0.04 2.99 2.79 1jh5J1 LEU 112 H 0.06 0.70 0.43 -0.55 8.37 9.02 1jh5J1 LEU 112 HA -0.06 0.16 0.87 -0.75 4.35 4.58 1jh5J1 LEU 112 HB2 -0.19 0.02 -0.06 -0.04 1.64 1.37 1jh5J1 LEU 112 HB3 -0.19 -0.01 0.02 -0.04 1.64 1.42 1jh5J1 LEU 112 HG 0.02 -0.02 -0.46 -0.04 1.64 1.15 1jh5J1 LEU 112 HD13 -0.61 0.00 -0.18 -0.04 0.93 0.10 1jh5J1 LEU 112 HD23 -0.09 0.05 -0.19 -0.04 0.89 0.61 1jh5J1 GLU 113 H -0.07 0.20 0.16 -0.55 8.60 8.34 1jh5J1 GLU 113 HA 0.01 0.10 1.02 -0.75 4.29 4.67 1jh5J1 GLU 113 HB2 -0.11 0.04 -0.05 -0.04 2.09 1.93 1jh5J1 GLU 113 HB3 -0.04 0.00 0.10 -0.04 1.99 2.01 1jh5J1 GLU 113 HG2 -0.01 0.06 -0.33 -0.04 2.34 2.01 1jh5J1 GLU 113 HG3 -0.03 -0.01 -0.10 -0.04 2.34 2.17 1jh5J1 GLU 114 H -0.01 0.06 0.06 -0.55 8.60 8.15 1jh5J1 GLU 114 HA -0.03 0.11 0.07 -0.75 4.29 3.69 1jh5J1 GLU 114 HB2 -0.02 -0.07 0.12 -0.04 2.09 2.08 1jh5J1 GLU 114 HB3 -0.02 0.09 -0.09 -0.04 1.99 1.92 1jh5J1 GLU 114 HG2 0.01 0.20 -0.38 -0.04 2.34 2.12 1jh5J1 GLU 114 HG3 0.02 -0.21 0.03 -0.04 2.34 2.13 1jh5J1 GLY 115 H -0.07 0.79 0.35 -0.55 8.43 8.96 1jh5J1 GLY 115 HA2 -0.06 -0.01 0.39 -0.51 4.01 3.82 1jh5J1 GLY 115 HA3 -0.09 0.10 0.79 -0.51 4.01 4.30 1jh5J1 ASP 116 H -0.11 0.59 -0.04 -0.55 8.40 8.30 1jh5J1 ASP 116 HA -0.08 0.31 0.59 -0.75 4.63 4.69 1jh5J1 ASP 116 HB2 -0.14 -0.04 0.12 -0.04 2.71 2.62 1jh5J1 ASP 116 HB3 -0.10 0.00 0.02 -0.04 2.70 2.58 1jh5J1 GLU 117 H -0.06 0.24 0.35 -0.55 8.60 8.59 1jh5J1 GLU 117 HA -0.07 0.31 1.09 -0.75 4.29 4.87 1jh5J1 GLU 117 HB2 -0.01 -0.07 0.07 -0.04 2.09 2.03 1jh5J1 GLU 117 HB3 -0.01 0.04 -0.03 -0.04 1.99 1.95 1jh5J1 GLU 117 HG2 -0.04 0.00 -0.20 -0.04 2.34 2.07 1jh5J1 GLU 117 HG3 -0.04 0.13 -0.18 -0.04 2.34 2.21 1jh5J1 LEU 118 H -0.04 0.68 0.37 -0.55 8.37 8.83 1jh5J1 LEU 118 HA 0.04 0.42 1.10 -0.75 4.35 5.15 1jh5J1 LEU 118 HB2 -0.12 -0.06 0.11 -0.04 1.64 1.52 1jh5J1 LEU 118 HB3 0.09 -0.01 0.01 -0.04 1.64 1.70 1jh5J1 LEU 118 HG -0.18 -0.02 -0.20 -0.04 1.64 1.20 1jh5J1 LEU 118 HD13 -0.24 -0.01 -0.14 -0.04 0.93 0.50 1jh5J1 LEU 118 HD23 -0.07 0.02 -0.13 -0.04 0.89 0.68 1jh5J1 GLN 119 H 0.18 0.51 0.35 -0.55 8.47 8.97 1jh5J1 GLN 119 HA 0.31 0.11 0.72 -0.75 4.36 4.75 1jh5J1 GLN 119 HB2 0.24 0.07 0.03 -0.04 2.15 2.45 1jh5J1 GLN 119 HB3 0.16 0.08 -0.21 -0.04 2.02 2.01 1jh5J1 GLN 119 HG2 0.11 0.03 -0.15 -0.04 2.40 2.35 1jh5J1 GLN 119 HG3 0.16 -0.06 -0.26 -0.04 2.39 2.19 1jh5J1 GLN 119 HE21 0.16 0.01 -0.16 -0.04 6.97 6.94 1jh5J1 GLN 119 HE22 0.18 -0.06 -0.19 -0.04 7.69 7.58 1jh5J1 LEU 120 H 0.00 0.26 0.20 -0.55 8.37 8.29 1jh5J1 LEU 120 HA -0.21 0.34 1.03 -0.75 4.35 4.76 1jh5J1 LEU 120 HB2 -1.38 -0.05 0.02 -0.04 1.64 0.20 1jh5J1 LEU 120 HB3 0.03 -0.01 0.17 -0.04 1.64 1.78 1jh5J1 LEU 120 HG 0.01 -0.01 -0.10 -0.04 1.64 1.50 1jh5J1 LEU 120 HD13 -0.16 -0.01 -0.21 -0.04 0.93 0.51 1jh5J1 LEU 120 HD23 -0.22 0.01 -0.10 -0.04 0.89 0.54 1jh5J1 ALA 121 H -0.09 0.60 0.38 -0.55 8.40 8.74 1jh5J1 ALA 121 HA -0.51 0.27 1.14 -0.75 4.34 4.48 1jh5J1 ALA 121 HB3 -0.24 0.01 -0.12 -0.04 1.41 1.01 1jh5J1 ILE 122 H -0.55 0.65 0.34 -0.55 8.25 8.14 1jh5J1 ILE 122 HA -0.21 0.29 1.09 -0.75 4.18 4.59 1jh5J1 ILE 122 HB -0.21 -0.01 0.27 -0.04 1.89 1.91 1jh5J1 ILE 122 HG12 0.02 0.05 -0.12 -0.04 1.49 1.40 1jh5J1 ILE 122 HG13 -0.18 0.01 -0.11 -0.04 1.21 0.89 1jh5J1 ILE 122 HG23 -0.07 0.02 -0.05 -0.04 0.93 0.78 1jh5J1 ILE 122 HD13 -0.04 -0.03 -0.15 -0.04 0.88 0.62 1jh5J1 PRO 123 HA -0.98 0.15 0.51 -0.51 4.44 3.61 1jh5J1 PRO 123 HB2 -0.19 0.01 0.20 -0.04 2.28 2.26 1jh5J1 PRO 123 HB3 -0.23 0.03 0.11 -0.04 2.02 1.89 1jh5J1 PRO 123 HG2 -0.20 0.04 -0.04 -0.04 2.03 1.78 1jh5J1 PRO 123 HG3 -0.42 0.01 -0.06 -0.04 2.03 1.52 1jh5J1 PRO 123 HD2 -0.23 0.17 0.14 -0.04 3.68 3.73 1jh5J1 PRO 123 HD3 -0.27 0.22 0.33 -0.04 3.65 3.88 1jh5J1 ARG 124 H -0.20 0.58 0.09 -0.55 8.46 8.39 1jh5J1 ARG 124 HA -0.02 0.17 0.67 -0.75 4.34 4.40 1jh5J1 ARG 124 HB2 -0.09 -0.07 -0.15 -0.04 1.90 1.55 1jh5J1 ARG 124 HB3 -0.04 -0.16 -0.09 -0.04 1.80 1.46 1jh5J1 ARG 124 HG2 -0.07 0.23 0.17 -0.04 1.67 1.96 1jh5J1 ARG 124 HG3 -0.13 0.01 -0.18 -0.04 1.67 1.33 1jh5J1 ARG 124 HD2 -0.08 0.12 0.03 -0.04 3.22 3.25 1jh5J1 ARG 124 HD3 -0.06 -0.15 -0.04 -0.04 3.22 2.94 1jh5J1 GLU 125 H 0.01 0.11 0.06 -0.55 8.60 8.24 1jh5J1 GLU 125 HA 0.05 0.10 0.25 -0.75 4.29 3.93 1jh5J1 GLU 125 HB2 0.02 -0.04 0.10 -0.04 2.09 2.13 1jh5J1 GLU 125 HB3 0.02 0.03 -0.05 -0.04 1.99 1.94 1jh5J1 GLU 125 HG2 0.05 0.02 -0.03 -0.04 2.34 2.35 1jh5J1 GLU 125 HG3 0.03 0.04 0.03 -0.04 2.34 2.40 1jh5J1 ASN 126 H -0.00 0.07 -0.17 -0.55 8.53 7.88 1jh5J1 ASN 126 HA -0.00 0.29 0.73 -0.75 4.76 5.03 1jh5J1 ASN 126 HB2 0.00 -0.07 0.03 -0.04 2.88 2.80 1jh5J1 ASN 126 HB3 -0.00 0.03 0.11 -0.04 2.79 2.88 1jh5J1 ASN 126 HD21 0.01 0.00 -0.12 -0.04 7.03 6.88 1jh5J1 ASN 126 HD22 0.01 -0.18 -0.42 -0.04 7.74 7.11 1jh5J1 ALA 127 H -0.03 0.21 -0.34 -0.55 8.40 7.69 1jh5J1 ALA 127 HA -0.01 -0.05 0.27 -0.75 4.34 3.79 1jh5J1 ALA 127 HB3 -0.01 0.02 -0.08 -0.04 1.41 1.30 1jh5J1 GLN 128 H 0.01 0.04 0.13 -0.55 8.47 8.10 1jh5J1 GLN 128 HA -0.01 0.18 0.64 -0.75 4.36 4.42 1jh5J1 GLN 128 HB2 0.02 -0.21 0.05 -0.04 2.15 1.97 1jh5J1 GLN 128 HB3 0.01 0.13 -0.17 -0.04 2.02 1.94 1jh5J1 GLN 128 HG2 0.00 -0.06 0.08 -0.04 2.40 2.38 1jh5J1 GLN 128 HG3 0.01 0.04 0.05 -0.04 2.39 2.44 1jh5J1 GLN 128 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.85 1jh5J1 GLN 128 HE22 -0.00 0.09 0.01 -0.04 7.69 7.74 1jh5J1 ILE 129 H -0.03 0.33 0.12 -0.55 8.25 8.12 1jh5J1 ILE 129 HA -0.06 0.16 0.92 -0.75 4.18 4.44 1jh5J1 ILE 129 HB -0.07 0.09 -0.16 -0.04 1.89 1.70 1jh5J1 ILE 129 HG12 -0.15 0.02 -0.18 -0.04 1.49 1.14 1jh5J1 ILE 129 HG13 -0.28 0.04 -0.10 -0.04 1.21 0.83 1jh5J1 ILE 129 HG23 -0.15 0.02 -0.31 -0.04 0.93 0.44 1jh5J1 ILE 129 HD13 0.17 0.02 -0.44 -0.04 0.88 0.60 1jh5J1 SER 130 H -0.12 0.42 0.24 -0.55 8.46 8.46 1jh5J1 SER 130 HA -0.04 0.18 0.88 -0.75 4.49 4.76 1jh5J1 SER 130 HB2 -0.04 0.09 0.00 -0.04 3.95 3.96 1jh5J1 SER 130 HB3 -0.07 -0.04 0.18 -0.04 3.93 3.96 1jh5J1 LEU 131 H -0.04 0.22 0.05 -0.55 8.37 8.06 1jh5J1 LEU 131 HA -0.06 0.23 0.79 -0.75 4.35 4.55 1jh5J1 LEU 131 HB2 -0.04 0.02 0.06 -0.04 1.64 1.64 1jh5J1 LEU 131 HB3 -0.04 -0.03 -0.11 -0.04 1.64 1.42 1jh5J1 LEU 131 HG -0.15 -0.01 -0.12 -0.04 1.64 1.32 1jh5J1 LEU 131 HD13 -0.09 -0.03 -0.37 -0.04 0.93 0.40 1jh5J1 LEU 131 HD23 -0.08 0.05 -0.07 -0.04 0.89 0.76 1jh5J1 ASP 132 H 0.00 0.07 -0.43 -0.55 8.40 7.49 1jh5J1 ASP 132 HA 0.04 0.18 0.71 -0.75 4.63 4.81 1jh5J1 ASP 132 HB2 0.03 -0.03 0.08 -0.04 2.71 2.74 1jh5J1 ASP 132 HB3 0.05 -0.11 0.02 -0.04 2.70 2.62 1jh5J1 GLY 133 H 0.08 0.17 0.18 -0.55 8.43 8.31 1jh5J1 GLY 133 HA2 0.17 0.11 0.38 -0.51 4.01 4.16 1jh5J1 GLY 133 HA3 0.11 0.05 0.32 -0.51 4.01 3.98 1jh5J1 ASP 134 H 0.10 -0.04 -0.31 -0.55 8.40 7.61 1jh5J1 ASP 134 HA 0.15 0.13 0.38 -0.75 4.63 4.53 1jh5J1 ASP 134 HB2 0.10 -0.02 -0.06 -0.04 2.71 2.69 1jh5J1 ASP 134 HB3 0.09 0.05 -0.03 -0.04 2.70 2.77 1jh5J1 VAL 135 H 0.10 -0.04 -0.12 -0.55 8.24 7.63 1jh5J1 VAL 135 HA 0.10 0.12 0.38 -0.75 4.13 3.98 1jh5J1 VAL 135 HB -0.03 -0.07 -0.03 -0.04 2.12 1.94 1jh5J1 VAL 135 HG13 0.03 -0.00 -0.04 -0.04 0.97 0.93 1jh5J1 VAL 135 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 1jh5J1 THR 136 H 0.10 0.49 -0.13 -0.55 8.28 8.19 1jh5J1 THR 136 HA -0.27 0.34 0.98 -0.75 4.39 4.68 1jh5J1 THR 136 HB -0.09 0.08 0.21 -0.04 4.32 4.47 1jh5J1 THR 136 HG23 -0.16 -0.05 0.00 -0.04 1.22 0.96 1jh5J1 PHE 137 H -0.52 0.34 0.32 -0.55 8.34 7.93 1jh5J1 PHE 137 HA 0.18 0.09 0.74 -0.75 4.62 4.88 1jh5J1 PHE 137 HB2 0.09 0.04 0.13 -0.04 3.15 3.37 1jh5J1 PHE 137 HB3 0.14 0.13 0.01 -0.04 3.06 3.29 1jh5J1 PHE 137 HD2 0.23 0.07 -0.36 -0.04 7.28 7.18 1jh5J1 PHE 137 HE2 0.32 0.08 -0.08 -0.04 7.38 7.66 1jh5J1 PHE 137 HZ 0.18 -0.04 -0.09 -0.04 7.32 7.34 1jh5J1 PHE 138 H -0.17 0.48 0.27 -0.55 8.34 8.37 1jh5J1 PHE 138 HA -0.32 0.13 1.09 -0.75 4.62 4.76 1jh5J1 PHE 138 HB2 -1.54 -0.01 -0.17 -0.04 3.15 1.40 1jh5J1 PHE 138 HB3 -1.17 -0.06 0.07 -0.04 3.06 1.86 1jh5J1 PHE 138 HD2 -0.52 0.05 0.11 -0.04 7.28 6.88 1jh5J1 PHE 138 HE2 -0.10 0.03 -0.18 -0.04 7.38 7.09 1jh5J1 PHE 138 HZ -0.07 -0.02 -0.25 -0.04 7.32 6.94 1jh5J1 GLY 139 H -0.42 0.81 0.34 -0.55 8.43 8.62 1jh5J1 GLY 139 HA2 -1.90 0.07 0.31 -0.51 4.01 1.98 1jh5J1 GLY 139 HA3 -1.77 -0.40 0.58 -0.51 4.01 1.90 1jh5J1 ALA 140 H -0.45 -0.10 0.33 -0.55 8.40 7.63 1jh5J1 ALA 140 HA -0.08 0.09 0.54 -0.75 4.34 4.14 1jh5J1 ALA 140 HB3 -0.34 0.09 0.13 -0.04 1.41 1.25 1jh5J1 LEU 141 H 0.25 0.53 0.37 -0.55 8.37 8.97 1jh5J1 LEU 141 HA 0.18 0.16 0.94 -0.75 4.35 4.88 1jh5J1 LEU 141 HB2 0.31 0.01 -0.09 -0.04 1.64 1.83 1jh5J1 LEU 141 HB3 0.40 -0.08 0.11 -0.04 1.64 2.03 1jh5J1 LEU 141 HG 0.14 0.17 -0.04 -0.04 1.64 1.86 1jh5J1 LEU 141 HD13 0.13 -0.02 -0.08 -0.04 0.93 0.92 1jh5J1 LEU 141 HD23 0.10 -0.02 -0.49 -0.04 0.89 0.44 1jh5J1 LYS 142 H 0.12 0.78 0.23 -0.55 8.42 8.99 1jh5J1 LYS 142 HA -0.33 0.10 0.89 -0.75 4.32 4.22 1jh5J1 LYS 142 HB2 -0.10 -0.07 0.00 -0.04 1.87 1.66 1jh5J1 LYS 142 HB3 -0.05 -0.09 0.18 -0.04 1.79 1.79 1jh5J1 LYS 142 HG2 -0.21 0.16 -0.21 -0.04 1.46 1.16 1jh5J1 LYS 142 HG3 -0.77 0.06 0.05 -0.04 1.46 0.75 1jh5J1 LYS 142 HD2 -0.18 -0.01 -0.06 -0.04 1.69 1.39 1jh5J1 LYS 142 HD3 -0.07 -0.13 0.01 -0.04 1.68 1.45 1jh5J1 LYS 142 HE2 -0.11 0.05 0.03 -0.04 2.99 2.92 1jh5J1 LYS 142 HE3 -0.24 -0.05 -0.02 -0.04 2.99 2.64 1jh5J1 LEU 143 H -0.17 0.63 0.44 -0.55 8.37 8.73 1jh5J1 LEU 143 HA -0.02 0.04 0.56 -0.75 4.35 4.18 1jh5J1 LEU 143 HB2 0.01 0.00 0.09 -0.04 1.64 1.70 1jh5J1 LEU 143 HB3 -0.01 0.02 0.06 -0.04 1.64 1.67 1jh5J1 LEU 143 HG 0.10 -0.01 -0.07 -0.04 1.64 1.62 1jh5J1 LEU 143 HD13 0.10 -0.02 -0.12 -0.04 0.93 0.85 1jh5J1 LEU 143 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.80 1jh5J1 LEU 144 H -0.03 0.07 0.06 -0.55 8.37 7.93 1jh5J1 LEU 144 HA -0.03 0.23 0.49 -0.75 4.35 4.28 1jh5J1 LEU 144 HB2 -0.02 -0.04 0.08 -0.04 1.64 1.62 1jh5J1 LEU 144 HB3 -0.02 0.04 0.05 -0.04 1.64 1.66 1jh5J1 LEU 144 HG -0.02 -0.04 -0.10 -0.04 1.64 1.44 1jh5J1 LEU 144 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 1jh5J1 LEU 144 HD23 -0.01 0.04 -0.19 -0.04 0.89 0.68