============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 11 1.040 135.764 4.140 -3.008 -99.200 -91.000 TRP6 11 1.020 135.790 4.731 -0.735 -99.200 -91.000 PHE 15 1.000 126.325 1.802 -4.291 -99.200 -91.000 HIS 21 0.900 138.528 0.108 -1.386 -99.200 -91.000 PHE 28 1.000 125.833 3.908 -0.146 -99.200 -91.000 PHE 31 1.000 124.238 9.996 2.017 -99.200 -91.000 PHE 36 1.000 118.439 7.652 11.587 -99.200 -91.000 PHE 43 1.000 117.740 -7.794 0.785 -99.200 -91.000 TRP 44 1.040 124.248 -5.290 -0.723 -99.200 -91.000 TRP6 44 1.020 126.389 -5.180 0.261 -99.200 -91.000 PHE 50 1.000 120.654 -17.790 2.603 -99.200 -91.000 HIS 60 0.900 115.637 -25.926 3.385 -99.200 -91.000 TYR 67 0.840 109.463 -15.003 1.446 -99.200 -91.000 PHE 70 1.000 115.897 -7.847 5.995 -99.200 -91.000 PHE 83 1.000 107.459 -5.925 -11.489 -99.200 -91.000 HIS 84 0.900 111.023 -11.511 -12.990 -99.200 -91.000 HIS 99 0.900 125.259 -16.489 -3.783 -99.200 -91.000 PHE 101 1.000 117.160 -14.397 0.831 -99.200 -91.000 TYR 109 0.840 125.182 -2.278 -7.318 -99.200 -91.000 TYR 117 0.840 127.758 6.426 -6.621 -99.200 -91.000 PHE 120 1.000 129.610 7.910 -0.186 -99.200 -91.000 TYR 126 0.840 133.145 10.480 -2.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jm5A4 SER 1 HA 0.08 -0.06 0.17 -0.75 4.49 3.92 2jm5A4 SER 1 HB2 0.09 0.02 -0.03 -0.04 3.95 3.99 2jm5A4 SER 1 HB3 0.15 -0.05 -0.08 -0.04 3.93 3.91 2jm5A4 MET 2 H 0.09 0.08 0.07 -0.55 8.47 8.17 2jm5A4 MET 2 HA 0.09 0.17 0.67 -0.75 4.52 4.69 2jm5A4 MET 2 HB2 0.05 0.04 0.02 -0.04 2.15 2.22 2jm5A4 MET 2 HB3 0.06 -0.04 0.12 -0.04 2.03 2.13 2jm5A4 MET 2 HG2 0.03 -0.01 -0.07 -0.04 2.63 2.54 2jm5A4 MET 2 HG3 0.05 -0.08 -0.41 -0.04 2.56 2.08 2jm5A4 MET 2 HE3 0.00 -0.03 -0.12 -0.04 2.10 1.92 2jm5A4 VAL 3 H 0.08 0.33 0.17 -0.55 8.24 8.27 2jm5A4 VAL 3 HA 0.12 0.11 0.90 -0.75 4.13 4.50 2jm5A4 VAL 3 HB 0.35 -0.05 -0.12 -0.04 2.12 2.26 2jm5A4 VAL 3 HG13 0.13 0.04 -0.04 -0.04 0.97 1.06 2jm5A4 VAL 3 HG23 -0.46 -0.01 -0.20 -0.04 0.95 0.24 2jm5A4 SER 4 H 0.01 0.12 0.11 -0.55 8.46 8.15 2jm5A4 SER 4 HA -0.05 0.22 0.64 -0.75 4.49 4.56 2jm5A4 SER 4 HB2 -0.04 -0.11 0.18 -0.04 3.95 3.94 2jm5A4 SER 4 HB3 -0.04 0.05 0.12 -0.04 3.93 4.02 2jm5A4 PRO 5 HA -0.22 0.19 0.36 -0.51 4.44 4.26 2jm5A4 PRO 5 HB2 -0.11 0.02 0.07 -0.04 2.28 2.21 2jm5A4 PRO 5 HB3 -0.12 0.37 0.24 -0.04 2.02 2.46 2jm5A4 PRO 5 HG2 -0.07 -0.04 0.12 -0.04 2.03 2.00 2jm5A4 PRO 5 HG3 -0.07 0.10 0.13 -0.04 2.03 2.15 2jm5A4 PRO 5 HD2 -0.06 0.00 0.30 -0.04 3.68 3.89 2jm5A4 PRO 5 HD3 -0.07 0.28 0.30 -0.04 3.65 4.12 2jm5A4 GLU 6 H -0.11 0.07 -0.42 -0.55 8.60 7.60 2jm5A4 GLU 6 HA -0.09 0.17 0.39 -0.75 4.29 4.00 2jm5A4 GLU 6 HB2 -0.07 -0.09 0.05 -0.04 2.09 1.95 2jm5A4 GLU 6 HB3 -0.05 0.04 0.01 -0.04 1.99 1.95 2jm5A4 GLU 6 HG2 -0.05 0.22 -0.01 -0.04 2.34 2.45 2jm5A4 GLU 6 HG3 -0.06 -0.08 0.03 -0.04 2.34 2.19 2jm5A4 GLU 7 H -0.17 0.23 -0.11 -0.55 8.60 8.01 2jm5A4 GLU 7 HA -0.16 0.05 0.36 -0.75 4.29 3.79 2jm5A4 GLU 7 HB2 -0.06 -0.03 0.11 -0.04 2.09 2.06 2jm5A4 GLU 7 HB3 -0.25 0.10 0.08 -0.04 1.99 1.88 2jm5A4 GLU 7 HG2 -0.13 -0.03 -0.01 -0.04 2.34 2.13 2jm5A4 GLU 7 HG3 -0.40 0.01 -0.11 -0.04 2.34 1.79 2jm5A4 ALA 8 H -0.48 0.33 -0.41 -0.55 8.40 7.30 2jm5A4 ALA 8 HA -2.12 0.01 0.43 -0.75 4.34 1.91 2jm5A4 ALA 8 HB3 -0.56 0.05 -0.05 -0.04 1.41 0.81 2jm5A4 VAL 9 H -0.24 0.67 -0.11 -0.55 8.24 8.01 2jm5A4 VAL 9 HA 0.07 0.07 0.50 -0.75 4.13 4.02 2jm5A4 VAL 9 HB -0.00 -0.06 0.10 -0.04 2.12 2.11 2jm5A4 VAL 9 HG13 -0.11 0.12 0.13 -0.04 0.97 1.07 2jm5A4 VAL 9 HG23 -0.05 0.03 0.00 -0.04 0.95 0.90 2jm5A4 LYS 10 H -0.13 0.33 -0.48 -0.55 8.42 7.58 2jm5A4 LYS 10 HA 0.06 0.04 0.42 -0.75 4.32 4.09 2jm5A4 LYS 10 HB2 -0.06 0.33 0.15 -0.04 1.87 2.24 2jm5A4 LYS 10 HB3 0.07 -0.10 0.05 -0.04 1.79 1.78 2jm5A4 LYS 10 HG2 -0.05 0.36 0.09 -0.04 1.46 1.81 2jm5A4 LYS 10 HG3 -0.03 -0.10 -0.03 -0.04 1.46 1.26 2jm5A4 LYS 10 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 2jm5A4 LYS 10 HD3 0.00 -0.01 -0.04 -0.04 1.68 1.59 2jm5A4 LYS 10 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.93 2jm5A4 LYS 10 HE3 0.05 -0.02 0.01 -0.04 2.99 2.99 2jm5A4 TRP 11 H 0.07 0.44 -0.51 -0.55 7.97 7.42 2jm5A4 TRP 11 HA 0.07 -0.03 0.33 -0.75 4.62 4.24 2jm5A4 TRP 11 HB2 0.31 0.33 0.11 -0.04 3.23 3.94 2jm5A4 TRP 11 HB3 0.20 -0.11 0.03 -0.04 3.23 3.31 2jm5A4 TRP 11 HD1 -0.04 -0.10 -0.29 -0.04 7.22 6.75 2jm5A4 TRP 11 HE1 -0.71 -0.04 -0.10 -0.04 10.20 9.31 2jm5A4 TRP 11 HE3 0.54 0.05 -0.00 -0.04 7.59 8.13 2jm5A4 TRP 11 HZ2 -0.08 -0.11 -0.13 -0.04 7.44 7.08 2jm5A4 TRP 11 HZ3 0.33 0.04 -0.06 -0.04 7.13 7.40 2jm5A4 TRP 11 HH2 0.15 0.03 -0.39 -0.04 7.19 6.94 2jm5A4 GLY 12 H 0.32 0.35 -0.61 -0.55 8.43 7.95 2jm5A4 GLY 12 HA2 0.20 0.03 0.33 -0.51 4.01 4.07 2jm5A4 GLY 12 HA3 0.20 0.09 0.24 -0.51 4.01 4.04 2jm5A4 GLU 13 H 0.21 0.38 -0.67 -0.55 8.60 7.98 2jm5A4 GLU 13 HA 0.12 0.11 0.73 -0.75 4.29 4.50 2jm5A4 GLU 13 HB2 0.12 0.05 0.17 -0.04 2.09 2.38 2jm5A4 GLU 13 HB3 0.08 -0.08 0.04 -0.04 1.99 1.98 2jm5A4 GLU 13 HG2 0.07 -0.02 -0.00 -0.04 2.34 2.35 2jm5A4 GLU 13 HG3 0.10 0.07 0.10 -0.04 2.34 2.58 2jm5A4 SER 14 H 0.17 0.32 -0.04 -0.55 8.46 8.36 2jm5A4 SER 14 HA 0.03 0.17 0.88 -0.75 4.49 4.82 2jm5A4 SER 14 HB2 0.04 -0.04 0.07 -0.04 3.95 3.98 2jm5A4 SER 14 HB3 0.01 -0.12 0.04 -0.04 3.93 3.81 2jm5A4 PHE 15 H -0.30 0.25 0.12 -0.55 8.34 7.86 2jm5A4 PHE 15 HA -0.65 0.18 0.46 -0.75 4.62 3.85 2jm5A4 PHE 15 HB2 -1.83 0.09 0.12 -0.04 3.15 1.49 2jm5A4 PHE 15 HB3 -0.65 -0.02 0.11 -0.04 3.06 2.46 2jm5A4 PHE 15 HD2 -0.87 0.03 -0.02 -0.04 7.28 6.38 2jm5A4 PHE 15 HE2 -1.43 0.05 -0.00 -0.04 7.38 5.96 2jm5A4 PHE 15 HZ -0.43 -0.00 -0.05 -0.04 7.32 6.80 2jm5A4 ASP 16 H -0.07 0.10 -0.28 -0.55 8.40 7.60 2jm5A4 ASP 16 HA -0.21 0.09 0.34 -0.75 4.63 4.10 2jm5A4 ASP 16 HB2 -0.18 0.05 0.04 -0.04 2.71 2.58 2jm5A4 ASP 16 HB3 0.03 -0.00 0.07 -0.04 2.70 2.76 2jm5A4 LYS 17 H -0.08 0.26 -0.26 -0.55 8.42 7.79 2jm5A4 LYS 17 HA -0.04 0.10 0.40 -0.75 4.32 4.02 2jm5A4 LYS 17 HB2 0.15 0.01 -0.00 -0.04 1.87 1.98 2jm5A4 LYS 17 HB3 0.05 -0.03 0.01 -0.04 1.79 1.78 2jm5A4 LYS 17 HG2 0.09 0.01 0.12 -0.04 1.46 1.64 2jm5A4 LYS 17 HG3 0.26 0.03 -0.22 -0.04 1.46 1.48 2jm5A4 LYS 17 HD2 0.18 0.40 -0.10 -0.04 1.69 2.13 2jm5A4 LYS 17 HD3 0.20 -0.05 -0.14 -0.04 1.68 1.64 2jm5A4 LYS 17 HE2 0.08 -0.05 -0.03 -0.04 2.99 2.96 2jm5A4 LYS 17 HE3 0.08 -0.03 -0.00 -0.04 2.99 2.99 2jm5A4 LEU 18 H -0.21 0.32 -0.22 -0.55 8.37 7.71 2jm5A4 LEU 18 HA -1.54 0.04 0.52 -0.75 4.35 2.62 2jm5A4 LEU 18 HB2 -0.14 0.07 0.13 -0.04 1.64 1.65 2jm5A4 LEU 18 HB3 -0.41 0.13 0.23 -0.04 1.64 1.55 2jm5A4 LEU 18 HG -0.58 -0.01 -0.36 -0.04 1.64 0.66 2jm5A4 LEU 18 HD13 -0.67 -0.02 0.01 -0.04 0.93 0.21 2jm5A4 LEU 18 HD23 -0.07 -0.00 -0.04 -0.04 0.89 0.74 2jm5A4 LEU 19 H -0.56 0.52 -0.19 -0.55 8.37 7.60 2jm5A4 LEU 19 HA -0.33 0.01 0.16 -0.75 4.35 3.44 2jm5A4 LEU 19 HB2 -1.08 0.18 0.12 -0.04 1.64 0.82 2jm5A4 LEU 19 HB3 -0.47 0.06 0.07 -0.04 1.64 1.25 2jm5A4 LEU 19 HG 0.02 0.00 -0.02 -0.04 1.64 1.60 2jm5A4 LEU 19 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.76 2jm5A4 LEU 19 HD23 -0.23 -0.01 -0.03 -0.04 0.89 0.57 2jm5A4 SER 20 H -0.24 0.48 -0.17 -0.55 8.46 7.99 2jm5A4 SER 20 HA -0.14 0.07 0.48 -0.75 4.49 4.15 2jm5A4 SER 20 HB2 -0.07 0.02 0.04 -0.04 3.95 3.91 2jm5A4 SER 20 HB3 -0.09 -0.05 0.13 -0.04 3.93 3.87 2jm5A4 HIS 21 H -0.10 0.28 -0.86 -0.55 8.41 7.19 2jm5A4 HIS 21 HA 0.02 0.15 0.91 -0.75 4.63 4.95 2jm5A4 HIS 21 HB2 -0.14 0.41 0.17 -0.04 3.26 3.67 2jm5A4 HIS 21 HB3 -0.08 -0.35 0.07 -0.04 3.20 2.80 2jm5A4 HIS 21 HD2 0.19 0.06 -0.04 -0.04 6.97 7.14 2jm5A4 HIS 21 HE1 0.22 -0.02 0.03 -0.04 7.75 7.94 2jm5A4 ARG 22 H -0.04 0.23 0.14 -0.55 8.46 8.25 2jm5A4 ARG 22 HA 0.03 0.15 0.38 -0.75 4.34 4.15 2jm5A4 ARG 22 HB2 0.04 -0.01 0.10 -0.04 1.90 1.99 2jm5A4 ARG 22 HB3 0.05 0.04 0.04 -0.04 1.80 1.89 2jm5A4 ARG 22 HG2 0.02 0.03 0.02 -0.04 1.67 1.70 2jm5A4 ARG 22 HG3 0.02 0.04 -0.00 -0.04 1.67 1.69 2jm5A4 ARG 22 HD2 -0.02 0.04 0.02 -0.04 3.22 3.23 2jm5A4 ARG 22 HD3 -0.04 -0.02 0.06 -0.04 3.22 3.18 2jm5A4 ASP 23 H 0.23 0.08 -0.20 -0.55 8.40 7.97 2jm5A4 ASP 23 HA 0.21 0.17 0.31 -0.75 4.63 4.57 2jm5A4 ASP 23 HB2 0.84 0.01 -0.15 -0.04 2.71 3.36 2jm5A4 ASP 23 HB3 0.45 0.14 -0.20 -0.04 2.70 3.05 2jm5A4 GLY 24 H -0.04 0.13 -0.49 -0.55 8.43 7.48 2jm5A4 GLY 24 HA2 -0.89 0.05 0.54 -0.51 4.01 3.20 2jm5A4 GLY 24 HA3 -1.36 0.28 0.36 -0.51 4.01 2.77 2jm5A4 LEU 25 H -0.15 0.85 0.09 -0.55 8.37 8.62 2jm5A4 LEU 25 HA -0.00 -0.03 0.46 -0.75 4.35 4.03 2jm5A4 LEU 25 HB2 0.09 0.13 0.14 -0.04 1.64 1.96 2jm5A4 LEU 25 HB3 0.02 0.09 0.17 -0.04 1.64 1.88 2jm5A4 LEU 25 HG 0.04 -0.10 -0.12 -0.04 1.64 1.41 2jm5A4 LEU 25 HD13 0.16 -0.01 -0.03 -0.04 0.93 1.00 2jm5A4 LEU 25 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.80 2jm5A4 GLU 26 H 0.03 0.40 -0.53 -0.55 8.60 7.95 2jm5A4 GLU 26 HA 0.05 0.01 0.38 -0.75 4.29 3.98 2jm5A4 GLU 26 HB2 0.07 0.04 0.10 -0.04 2.09 2.26 2jm5A4 GLU 26 HB3 0.12 0.14 0.14 -0.04 1.99 2.35 2jm5A4 GLU 26 HG2 0.11 -0.02 -0.20 -0.04 2.34 2.19 2jm5A4 GLU 26 HG3 0.07 -0.08 0.01 -0.04 2.34 2.29 2jm5A4 ALA 27 H 0.11 0.43 -0.12 -0.55 8.40 8.26 2jm5A4 ALA 27 HA 0.27 0.05 0.39 -0.75 4.34 4.30 2jm5A4 ALA 27 HB3 0.59 0.01 0.08 -0.04 1.41 2.05 2jm5A4 PHE 28 H 0.03 0.78 -0.18 -0.55 8.34 8.42 2jm5A4 PHE 28 HA -0.48 0.03 0.37 -0.75 4.62 3.78 2jm5A4 PHE 28 HB2 -0.62 0.05 0.02 -0.04 3.15 2.56 2jm5A4 PHE 28 HB3 -0.18 0.08 0.06 -0.04 3.06 2.98 2jm5A4 PHE 28 HD2 -0.50 0.04 -0.10 -0.04 7.28 6.69 2jm5A4 PHE 28 HE2 0.07 -0.01 -0.26 -0.04 7.38 7.14 2jm5A4 PHE 28 HZ -0.09 -0.02 -0.10 -0.04 7.32 7.07 2jm5A4 THR 29 H 0.07 0.65 -0.18 -0.55 8.28 8.26 2jm5A4 THR 29 HA -0.10 -0.06 0.39 -0.75 4.39 3.86 2jm5A4 THR 29 HB 0.01 0.16 0.15 -0.04 4.32 4.59 2jm5A4 THR 29 HG23 0.00 0.01 0.00 -0.04 1.22 1.20 2jm5A4 ARG 30 H 0.05 0.50 -0.41 -0.55 8.46 8.05 2jm5A4 ARG 30 HA -0.05 0.06 0.58 -0.75 4.34 4.18 2jm5A4 ARG 30 HB2 0.13 0.14 0.14 -0.04 1.90 2.26 2jm5A4 ARG 30 HB3 0.05 -0.05 0.06 -0.04 1.80 1.81 2jm5A4 ARG 30 HG2 0.01 -0.07 0.00 -0.04 1.67 1.57 2jm5A4 ARG 30 HG3 0.06 0.31 0.07 -0.04 1.67 2.08 2jm5A4 ARG 30 HD2 0.04 -0.05 0.01 -0.04 3.22 3.18 2jm5A4 ARG 30 HD3 0.04 -0.01 -0.01 -0.04 3.22 3.20 2jm5A4 PHE 31 H 0.15 0.47 -0.12 -0.55 8.34 8.29 2jm5A4 PHE 31 HA -0.02 0.05 0.58 -0.75 4.62 4.48 2jm5A4 PHE 31 HB2 0.30 0.00 0.17 -0.04 3.15 3.58 2jm5A4 PHE 31 HB3 -0.13 0.12 0.20 -0.04 3.06 3.21 2jm5A4 PHE 31 HD2 -0.11 -0.04 -0.04 -0.04 7.28 7.05 2jm5A4 PHE 31 HE2 0.02 -0.02 -0.01 -0.04 7.38 7.33 2jm5A4 PHE 31 HZ 0.03 0.01 -0.10 -0.04 7.32 7.22 2jm5A4 LEU 32 H -0.23 0.76 -0.09 -0.55 8.37 8.26 2jm5A4 LEU 32 HA -0.32 0.04 0.35 -0.75 4.35 3.66 2jm5A4 LEU 32 HB2 -0.59 0.15 0.05 -0.04 1.64 1.22 2jm5A4 LEU 32 HB3 -0.22 0.12 0.08 -0.04 1.64 1.59 2jm5A4 LEU 32 HG -0.12 -0.16 -0.50 -0.04 1.64 0.81 2jm5A4 LEU 32 HD13 -0.13 0.02 -0.06 -0.04 0.93 0.73 2jm5A4 LEU 32 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.78 2jm5A4 LYS 33 H -0.20 0.32 -0.58 -0.55 8.42 7.41 2jm5A4 LYS 33 HA -0.28 -0.07 0.58 -0.75 4.32 3.79 2jm5A4 LYS 33 HB2 -0.15 0.06 0.15 -0.04 1.87 1.88 2jm5A4 LYS 33 HB3 -0.17 0.15 0.27 -0.04 1.79 2.00 2jm5A4 LYS 33 HG2 -0.31 0.03 -0.14 -0.04 1.46 0.99 2jm5A4 LYS 33 HG3 -0.26 -0.06 0.06 -0.04 1.46 1.16 2jm5A4 LYS 33 HD2 -0.09 0.01 0.01 -0.04 1.69 1.58 2jm5A4 LYS 33 HD3 -0.11 -0.01 -0.01 -0.04 1.68 1.51 2jm5A4 LYS 33 HE2 -0.09 0.04 -0.05 -0.04 2.99 2.86 2jm5A4 LYS 33 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.85 2jm5A4 THR 34 H -0.29 0.47 -0.09 -0.55 8.28 7.83 2jm5A4 THR 34 HA -0.40 0.11 0.58 -0.75 4.39 3.92 2jm5A4 THR 34 HB -0.14 0.02 0.16 -0.04 4.32 4.32 2jm5A4 THR 34 HG23 -0.33 0.01 0.12 -0.04 1.22 0.98 2jm5A4 GLU 35 H -0.39 0.34 -0.28 -0.55 8.60 7.73 2jm5A4 GLU 35 HA -0.03 0.21 0.83 -0.75 4.29 4.54 2jm5A4 GLU 35 HB2 -0.11 -0.01 0.13 -0.04 2.09 2.07 2jm5A4 GLU 35 HB3 -0.36 0.01 0.06 -0.04 1.99 1.66 2jm5A4 GLU 35 HG2 -0.43 0.16 0.11 -0.04 2.34 2.14 2jm5A4 GLU 35 HG3 -0.16 -0.15 -0.09 -0.04 2.34 1.90 2jm5A4 PHE 36 H -0.31 0.08 -0.71 -0.55 8.34 6.85 2jm5A4 PHE 36 HA -0.07 0.04 0.37 -0.75 4.62 4.20 2jm5A4 PHE 36 HB2 -0.06 0.18 -0.13 -0.04 3.15 3.11 2jm5A4 PHE 36 HB3 -0.05 -0.07 0.22 -0.04 3.06 3.12 2jm5A4 PHE 36 HD2 -0.05 -0.03 -0.16 -0.04 7.28 7.00 2jm5A4 PHE 36 HE2 -0.04 -0.03 0.03 -0.04 7.38 7.30 2jm5A4 PHE 36 HZ -0.03 -0.06 0.02 -0.04 7.32 7.21 2jm5A4 SER 37 H -0.07 0.41 -0.17 -0.55 8.46 8.09 2jm5A4 SER 37 HA 0.01 0.21 0.59 -0.75 4.49 4.55 2jm5A4 SER 37 HB2 -0.06 -0.02 0.04 -0.04 3.95 3.87 2jm5A4 SER 37 HB3 -0.01 -0.07 0.14 -0.04 3.93 3.95 2jm5A4 GLU 38 H -0.07 0.29 -0.43 -0.55 8.60 7.85 2jm5A4 GLU 38 HA -0.09 -0.02 0.17 -0.75 4.29 3.59 2jm5A4 GLU 38 HB2 -0.08 -0.01 -0.01 -0.04 2.09 1.94 2jm5A4 GLU 38 HB3 -0.12 0.07 -0.15 -0.04 1.99 1.75 2jm5A4 GLU 38 HG2 -0.05 0.06 -0.11 -0.04 2.34 2.20 2jm5A4 GLU 38 HG3 -0.02 0.00 -0.15 -0.04 2.34 2.13 2jm5A4 GLU 39 H -0.00 0.23 -0.64 -0.55 8.60 7.64 2jm5A4 GLU 39 HA 0.01 0.04 0.22 -0.75 4.29 3.81 2jm5A4 GLU 39 HB2 0.08 0.09 -0.02 -0.04 2.09 2.19 2jm5A4 GLU 39 HB3 0.18 0.03 0.03 -0.04 1.99 2.19 2jm5A4 GLU 39 HG2 0.05 -0.02 -0.03 -0.04 2.34 2.30 2jm5A4 GLU 39 HG3 0.04 0.01 -0.03 -0.04 2.34 2.31 2jm5A4 ASN 40 H -0.03 0.56 -0.27 -0.55 8.53 8.25 2jm5A4 ASN 40 HA -0.04 0.15 0.70 -0.75 4.76 4.82 2jm5A4 ASN 40 HB2 -0.04 -0.05 0.06 -0.04 2.88 2.81 2jm5A4 ASN 40 HB3 -0.04 0.07 0.08 -0.04 2.79 2.86 2jm5A4 ASN 40 HD21 0.00 -0.01 0.03 -0.04 7.03 7.00 2jm5A4 ASN 40 HD22 0.03 -0.04 -0.00 -0.04 7.74 7.69 2jm5A4 ILE 41 H -0.12 0.27 -0.07 -0.55 8.25 7.79 2jm5A4 ILE 41 HA -0.73 0.08 0.50 -0.75 4.18 3.27 2jm5A4 ILE 41 HB -0.03 -0.02 0.09 -0.04 1.89 1.90 2jm5A4 ILE 41 HG12 -0.68 -0.01 0.04 -0.04 1.49 0.81 2jm5A4 ILE 41 HG13 0.07 -0.03 0.04 -0.04 1.21 1.25 2jm5A4 ILE 41 HG23 -0.20 0.08 -0.02 -0.04 0.93 0.76 2jm5A4 ILE 41 HD13 0.24 0.01 -0.01 -0.04 0.88 1.08 2jm5A4 GLU 42 H -0.24 0.44 -0.21 -0.55 8.60 8.05 2jm5A4 GLU 42 HA -0.32 0.05 0.37 -0.75 4.29 3.63 2jm5A4 GLU 42 HB2 -0.11 0.07 0.02 -0.04 2.09 2.04 2jm5A4 GLU 42 HB3 -0.10 0.03 -0.04 -0.04 1.99 1.84 2jm5A4 GLU 42 HG2 -0.07 0.02 -0.09 -0.04 2.34 2.15 2jm5A4 GLU 42 HG3 -0.10 -0.01 -0.03 -0.04 2.34 2.17 2jm5A4 PHE 43 H -0.19 0.10 -0.74 -0.55 8.34 6.96 2jm5A4 PHE 43 HA -0.69 0.09 0.56 -0.75 4.62 3.83 2jm5A4 PHE 43 HB2 -0.42 0.12 0.18 -0.04 3.15 2.98 2jm5A4 PHE 43 HB3 -0.26 0.30 0.27 -0.04 3.06 3.32 2jm5A4 PHE 43 HD2 -0.49 0.04 -0.11 -0.04 7.28 6.68 2jm5A4 PHE 43 HE2 -0.03 -0.04 -0.25 -0.04 7.38 7.02 2jm5A4 PHE 43 HZ 0.04 -0.05 -0.10 -0.04 7.32 7.17 2jm5A4 TRP 44 H -0.24 0.46 -0.06 -0.55 7.97 7.58 2jm5A4 TRP 44 HA -0.27 0.10 0.68 -0.75 4.62 4.38 2jm5A4 TRP 44 HB2 0.00 -0.03 0.11 -0.04 3.23 3.27 2jm5A4 TRP 44 HB3 0.14 -0.05 0.13 -0.04 3.23 3.42 2jm5A4 TRP 44 HD1 0.18 -0.01 0.09 -0.04 7.22 7.44 2jm5A4 TRP 44 HE1 0.16 -0.06 -0.02 -0.04 10.20 10.24 2jm5A4 TRP 44 HE3 -0.03 -0.07 -0.57 -0.04 7.59 6.88 2jm5A4 TRP 44 HZ2 -0.05 -0.04 0.00 -0.04 7.44 7.31 2jm5A4 TRP 44 HZ3 -0.04 -0.01 -0.07 -0.04 7.13 6.97 2jm5A4 TRP 44 HH2 -0.07 0.07 -0.01 -0.04 7.19 7.14 2jm5A4 ILE 45 H -0.44 0.36 -0.37 -0.55 8.25 7.26 2jm5A4 ILE 45 HA 0.19 0.05 0.59 -0.75 4.18 4.25 2jm5A4 ILE 45 HB -0.27 0.01 0.16 -0.04 1.89 1.75 2jm5A4 ILE 45 HG12 0.05 -0.04 0.01 -0.04 1.49 1.48 2jm5A4 ILE 45 HG13 -0.89 0.21 0.04 -0.04 1.21 0.53 2jm5A4 ILE 45 HG23 -0.05 0.00 -0.12 -0.04 0.93 0.72 2jm5A4 ILE 45 HD13 -0.19 -0.02 -0.10 -0.04 0.88 0.52 2jm5A4 ALA 46 H -0.25 0.58 -0.28 -0.55 8.40 7.90 2jm5A4 ALA 46 HA -0.10 0.01 0.38 -0.75 4.34 3.87 2jm5A4 ALA 46 HB3 -0.37 0.07 0.13 -0.04 1.41 1.19 2jm5A4 CYS 47 H -0.23 0.26 -0.52 -0.55 8.50 7.47 2jm5A4 CYS 47 HA -0.13 0.05 0.41 -0.75 4.58 4.16 2jm5A4 CYS 47 HB2 0.01 0.16 0.14 -0.04 2.97 3.24 2jm5A4 CYS 47 HB3 0.01 -0.11 -0.02 -0.04 2.97 2.81 2jm5A4 GLU 48 H 0.07 0.54 -0.08 -0.55 8.60 8.58 2jm5A4 GLU 48 HA 0.00 0.09 0.60 -0.75 4.29 4.23 2jm5A4 GLU 48 HB2 0.12 0.04 0.13 -0.04 2.09 2.34 2jm5A4 GLU 48 HB3 0.11 0.06 0.14 -0.04 1.99 2.26 2jm5A4 GLU 48 HG2 0.03 -0.02 0.05 -0.04 2.34 2.36 2jm5A4 GLU 48 HG3 0.05 -0.01 0.01 -0.04 2.34 2.34 2jm5A4 ASP 49 H 0.03 0.70 -0.10 -0.55 8.40 8.49 2jm5A4 ASP 49 HA 0.02 0.01 0.41 -0.75 4.63 4.31 2jm5A4 ASP 49 HB2 0.01 -0.00 0.06 -0.04 2.71 2.74 2jm5A4 ASP 49 HB3 0.00 0.08 0.10 -0.04 2.70 2.84 2jm5A4 PHE 50 H 0.13 0.22 -0.62 -0.55 8.34 7.52 2jm5A4 PHE 50 HA -0.02 -0.01 0.47 -0.75 4.62 4.31 2jm5A4 PHE 50 HB2 -0.06 0.07 0.13 -0.04 3.15 3.25 2jm5A4 PHE 50 HB3 -0.05 0.23 0.26 -0.04 3.06 3.46 2jm5A4 PHE 50 HD2 0.04 0.06 -0.02 -0.04 7.28 7.33 2jm5A4 PHE 50 HE2 0.04 -0.09 -0.01 -0.04 7.38 7.29 2jm5A4 PHE 50 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.23 2jm5A4 LYS 51 H -0.01 0.34 -0.21 -0.55 8.42 7.99 2jm5A4 LYS 51 HA -0.34 0.10 0.54 -0.75 4.32 3.87 2jm5A4 LYS 51 HB2 -0.09 -0.12 0.12 -0.04 1.87 1.75 2jm5A4 LYS 51 HB3 -0.25 0.21 0.20 -0.04 1.79 1.92 2jm5A4 LYS 51 HG2 -0.07 0.08 0.23 -0.04 1.46 1.66 2jm5A4 LYS 51 HG3 -0.03 0.01 -0.18 -0.04 1.46 1.22 2jm5A4 LYS 51 HD2 0.12 -0.06 -0.01 -0.04 1.69 1.70 2jm5A4 LYS 51 HD3 -0.19 -0.02 0.02 -0.04 1.68 1.45 2jm5A4 LYS 51 HE2 0.14 -0.06 -0.01 -0.04 2.99 3.02 2jm5A4 LYS 51 HE3 0.03 -0.04 0.04 -0.04 2.99 2.98 2jm5A4 LYS 52 H -0.05 0.20 -0.58 -0.55 8.42 7.45 2jm5A4 LYS 52 HA -0.03 0.02 0.54 -0.75 4.32 4.09 2jm5A4 LYS 52 HB2 -0.01 0.23 0.13 -0.04 1.87 2.19 2jm5A4 LYS 52 HB3 -0.01 -0.10 0.03 -0.04 1.79 1.67 2jm5A4 LYS 52 HG2 -0.00 -0.06 -0.01 -0.04 1.46 1.35 2jm5A4 LYS 52 HG3 0.00 0.31 0.08 -0.04 1.46 1.81 2jm5A4 LYS 52 HD2 0.01 -0.01 0.04 -0.04 1.69 1.69 2jm5A4 LYS 52 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 2jm5A4 LYS 52 HE2 0.02 -0.01 -0.10 -0.04 2.99 2.86 2jm5A4 LYS 52 HE3 0.02 -0.03 -0.31 -0.04 2.99 2.63 2jm5A4 SER 53 H -0.07 0.36 -0.23 -0.55 8.46 7.97 2jm5A4 SER 53 HA -0.04 0.01 0.80 -0.75 4.49 4.51 2jm5A4 SER 53 HB2 -0.04 -0.14 0.01 -0.04 3.95 3.73 2jm5A4 SER 53 HB3 -0.02 -0.02 0.09 -0.04 3.93 3.94 2jm5A4 LYS 54 H -0.04 0.12 0.14 -0.55 8.42 8.08 2jm5A4 LYS 54 HA -0.09 0.27 0.68 -0.75 4.32 4.43 2jm5A4 LYS 54 HB2 -0.04 -0.06 0.14 -0.04 1.87 1.88 2jm5A4 LYS 54 HB3 -0.05 0.16 -0.05 -0.04 1.79 1.82 2jm5A4 LYS 54 HG2 -0.02 0.01 0.04 -0.04 1.46 1.44 2jm5A4 LYS 54 HG3 -0.03 0.03 0.12 -0.04 1.46 1.54 2jm5A4 LYS 54 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.61 2jm5A4 LYS 54 HD3 -0.02 -0.03 -0.30 -0.04 1.68 1.29 2jm5A4 LYS 54 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2jm5A4 LYS 54 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 2jm5A4 GLY 55 H -0.04 0.06 -0.18 -0.55 8.43 7.73 2jm5A4 GLY 55 HA2 -0.01 0.24 0.72 -0.51 4.01 4.44 2jm5A4 GLY 55 HA3 -0.01 -0.03 0.33 -0.51 4.01 3.80 2jm5A4 PRO 56 HA 0.02 0.12 0.22 -0.51 4.44 4.29 2jm5A4 PRO 56 HB2 0.06 0.02 0.05 -0.04 2.28 2.37 2jm5A4 PRO 56 HB3 0.05 0.09 0.10 -0.04 2.02 2.23 2jm5A4 PRO 56 HG2 0.01 0.05 0.12 -0.04 2.03 2.17 2jm5A4 PRO 56 HG3 0.00 0.11 0.12 -0.04 2.03 2.23 2jm5A4 PRO 56 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 2jm5A4 PRO 56 HD3 -0.01 0.36 0.41 -0.04 3.65 4.38 2jm5A4 GLN 57 H 0.04 0.14 -0.17 -0.55 8.47 7.94 2jm5A4 GLN 57 HA 0.05 0.14 0.46 -0.75 4.36 4.26 2jm5A4 GLN 57 HB2 -0.01 0.05 0.05 -0.04 2.15 2.20 2jm5A4 GLN 57 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 2jm5A4 GLN 57 HG2 0.01 -0.08 0.02 -0.04 2.40 2.31 2jm5A4 GLN 57 HG3 0.02 0.04 -0.08 -0.04 2.39 2.33 2jm5A4 GLN 57 HE21 0.00 -0.04 0.01 -0.04 6.97 6.90 2jm5A4 GLN 57 HE22 0.00 0.04 0.00 -0.04 7.69 7.69 2jm5A4 GLN 58 H 0.04 0.14 -0.32 -0.55 8.47 7.78 2jm5A4 GLN 58 HA 0.06 0.03 0.31 -0.75 4.36 4.00 2jm5A4 GLN 58 HB2 0.02 -0.06 0.09 -0.04 2.15 2.16 2jm5A4 GLN 58 HB3 0.00 0.23 0.08 -0.04 2.02 2.30 2jm5A4 GLN 58 HG2 0.01 -0.02 0.01 -0.04 2.40 2.36 2jm5A4 GLN 58 HG3 0.03 0.04 -0.08 -0.04 2.39 2.35 2jm5A4 GLN 58 HE21 0.02 -0.04 0.02 -0.04 6.97 6.93 2jm5A4 GLN 58 HE22 0.03 0.03 0.00 -0.04 7.69 7.71 2jm5A4 ILE 59 H 0.05 0.32 -0.40 -0.55 8.25 7.68 2jm5A4 ILE 59 HA 0.01 0.07 0.29 -0.75 4.18 3.80 2jm5A4 ILE 59 HB 0.02 0.28 0.06 -0.04 1.89 2.21 2jm5A4 ILE 59 HG12 -0.04 0.07 -0.32 -0.04 1.49 1.15 2jm5A4 ILE 59 HG13 -0.10 -0.07 -0.21 -0.04 1.21 0.78 2jm5A4 ILE 59 HG23 -0.05 -0.02 -0.37 -0.04 0.93 0.45 2jm5A4 ILE 59 HD13 -0.32 -0.03 -0.20 -0.04 0.88 0.29 2jm5A4 HIS 60 H 0.28 0.40 -0.24 -0.55 8.41 8.30 2jm5A4 HIS 60 HA 0.09 0.06 0.35 -0.75 4.63 4.38 2jm5A4 HIS 60 HB2 0.04 0.10 0.16 -0.04 3.26 3.51 2jm5A4 HIS 60 HB3 0.03 -0.01 0.05 -0.04 3.20 3.24 2jm5A4 HIS 60 HD2 0.00 0.06 0.07 -0.04 6.97 7.06 2jm5A4 HIS 60 HE1 0.00 -0.06 -0.02 -0.04 7.75 7.63 2jm5A4 LEU 61 H 0.18 0.31 -0.29 -0.55 8.37 8.02 2jm5A4 LEU 61 HA 0.11 0.04 0.36 -0.75 4.35 4.10 2jm5A4 LEU 61 HB2 0.10 0.06 0.20 -0.04 1.64 1.96 2jm5A4 LEU 61 HB3 0.08 -0.03 0.04 -0.04 1.64 1.69 2jm5A4 LEU 61 HG 0.10 0.36 0.15 -0.04 1.64 2.21 2jm5A4 LEU 61 HD13 0.05 -0.03 -0.04 -0.04 0.93 0.87 2jm5A4 LEU 61 HD23 0.05 -0.02 -0.02 -0.04 0.89 0.86 2jm5A4 LYS 62 H 0.17 0.72 0.08 -0.55 8.42 8.84 2jm5A4 LYS 62 HA 0.15 -0.01 0.39 -0.75 4.32 4.09 2jm5A4 LYS 62 HB2 0.45 0.10 0.17 -0.04 1.87 2.54 2jm5A4 LYS 62 HB3 0.50 -0.04 0.02 -0.04 1.79 2.22 2jm5A4 LYS 62 HG2 0.12 0.07 0.10 -0.04 1.46 1.72 2jm5A4 LYS 62 HG3 0.13 0.04 0.02 -0.04 1.46 1.60 2jm5A4 LYS 62 HD2 0.14 0.01 0.02 -0.04 1.69 1.81 2jm5A4 LYS 62 HD3 0.10 -0.05 0.02 -0.04 1.68 1.71 2jm5A4 LYS 62 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.98 2jm5A4 LYS 62 HE3 0.06 -0.04 0.01 -0.04 2.99 2.98 2jm5A4 ALA 63 H 0.37 0.78 -0.14 -0.55 8.40 8.87 2jm5A4 ALA 63 HA 0.08 -0.05 0.35 -0.75 4.34 3.97 2jm5A4 ALA 63 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 2jm5A4 LYS 64 H 0.14 0.56 -0.18 -0.55 8.42 8.39 2jm5A4 LYS 64 HA 0.16 -0.01 0.39 -0.75 4.32 4.10 2jm5A4 LYS 64 HB2 0.09 0.22 0.22 -0.04 1.87 2.35 2jm5A4 LYS 64 HB3 0.11 0.05 0.15 -0.04 1.79 2.05 2jm5A4 LYS 64 HG2 0.07 -0.00 0.02 -0.04 1.46 1.51 2jm5A4 LYS 64 HG3 0.12 -0.07 0.00 -0.04 1.46 1.47 2jm5A4 LYS 64 HD2 0.03 -0.10 0.07 -0.04 1.69 1.65 2jm5A4 LYS 64 HD3 -0.04 0.11 0.01 -0.04 1.68 1.72 2jm5A4 LYS 64 HE2 0.09 -0.04 0.00 -0.04 2.99 3.00 2jm5A4 LYS 64 HE3 -0.12 -0.01 -0.03 -0.04 2.99 2.78 2jm5A4 ALA 65 H 0.13 0.57 -0.23 -0.55 8.40 8.32 2jm5A4 ALA 65 HA 0.08 0.02 0.43 -0.75 4.34 4.11 2jm5A4 ALA 65 HB3 0.07 0.04 0.10 -0.04 1.41 1.58 2jm5A4 ILE 66 H 0.07 0.67 -0.03 -0.55 8.25 8.42 2jm5A4 ILE 66 HA 0.23 0.03 0.38 -0.75 4.18 4.06 2jm5A4 ILE 66 HB -0.57 0.07 0.09 -0.04 1.89 1.44 2jm5A4 ILE 66 HG12 -0.09 -0.05 -0.01 -0.04 1.49 1.30 2jm5A4 ILE 66 HG13 -0.07 0.27 0.10 -0.04 1.21 1.47 2jm5A4 ILE 66 HG23 -0.89 -0.03 -0.08 -0.04 0.93 -0.11 2jm5A4 ILE 66 HD13 -0.40 -0.04 -0.14 -0.04 0.88 0.26 2jm5A4 TYR 67 H 0.34 0.75 -0.18 -0.55 8.29 8.64 2jm5A4 TYR 67 HA 0.29 -0.10 0.52 -0.75 4.56 4.52 2jm5A4 TYR 67 HB2 0.20 0.04 0.07 -0.04 3.06 3.33 2jm5A4 TYR 67 HB3 0.12 0.14 0.23 -0.04 2.98 3.43 2jm5A4 TYR 67 HD2 0.09 0.02 -0.07 -0.04 7.15 7.15 2jm5A4 TYR 67 HE2 0.04 0.00 -0.12 -0.04 6.85 6.74 2jm5A4 GLU 68 H 0.24 0.84 0.00 -0.55 8.60 9.13 2jm5A4 GLU 68 HA -0.10 -0.05 0.18 -0.75 4.29 3.57 2jm5A4 GLU 68 HB2 0.08 0.10 0.13 -0.04 2.09 2.36 2jm5A4 GLU 68 HB3 0.04 -0.03 0.06 -0.04 1.99 2.01 2jm5A4 GLU 68 HG2 0.24 -0.08 0.01 -0.04 2.34 2.47 2jm5A4 GLU 68 HG3 0.32 0.16 0.12 -0.04 2.34 2.89 2jm5A4 LYS 69 H -0.01 0.47 -0.36 -0.55 8.42 7.97 2jm5A4 LYS 69 HA -0.20 0.09 0.80 -0.75 4.32 4.26 2jm5A4 LYS 69 HB2 -0.19 -0.01 0.07 -0.04 1.87 1.69 2jm5A4 LYS 69 HB3 -0.30 0.07 0.09 -0.04 1.79 1.62 2jm5A4 LYS 69 HG2 -1.49 -0.01 -0.13 -0.04 1.46 -0.21 2jm5A4 LYS 69 HG3 -0.44 -0.04 0.09 -0.04 1.46 1.03 2jm5A4 LYS 69 HD2 -0.32 -0.00 -0.06 -0.04 1.69 1.27 2jm5A4 LYS 69 HD3 -0.41 -0.02 -0.04 -0.04 1.68 1.17 2jm5A4 LYS 69 HE2 -0.15 -0.01 -0.01 -0.04 2.99 2.78 2jm5A4 LYS 69 HE3 -0.12 0.04 -0.02 -0.04 2.99 2.84 2jm5A4 PHE 70 H 0.04 0.32 -0.20 -0.55 8.34 7.94 2jm5A4 PHE 70 HA 0.01 0.13 0.83 -0.75 4.62 4.84 2jm5A4 PHE 70 HB2 0.11 0.23 0.20 -0.04 3.15 3.65 2jm5A4 PHE 70 HB3 0.31 -0.10 -0.09 -0.04 3.06 3.13 2jm5A4 PHE 70 HD2 -0.00 0.07 -0.02 -0.04 7.28 7.29 2jm5A4 PHE 70 HE2 -0.03 -0.01 -0.07 -0.04 7.38 7.23 2jm5A4 PHE 70 HZ -0.03 -0.02 -0.07 -0.04 7.32 7.16 2jm5A4 ILE 71 H 0.19 0.37 0.37 -0.55 8.25 8.63 2jm5A4 ILE 71 HA 0.11 -0.03 0.36 -0.75 4.18 3.87 2jm5A4 ILE 71 HB -0.03 0.01 0.18 -0.04 1.89 2.01 2jm5A4 ILE 71 HG12 0.37 0.12 0.02 -0.04 1.49 1.97 2jm5A4 ILE 71 HG13 0.67 -0.01 -0.02 -0.04 1.21 1.80 2jm5A4 ILE 71 HG23 0.21 -0.03 0.03 -0.04 0.93 1.10 2jm5A4 ILE 71 HD13 0.48 -0.03 -0.07 -0.04 0.88 1.22 2jm5A4 GLN 72 H -0.24 0.42 -0.25 -0.55 8.47 7.85 2jm5A4 GLN 72 HA -0.29 0.00 0.45 -0.75 4.36 3.77 2jm5A4 GLN 72 HB2 -0.36 -0.02 -0.10 -0.04 2.15 1.63 2jm5A4 GLN 72 HB3 -0.15 0.13 -0.18 -0.04 2.02 1.78 2jm5A4 GLN 72 HG2 -0.06 0.16 -0.24 -0.04 2.40 2.22 2jm5A4 GLN 72 HG3 -0.07 -0.27 -0.19 -0.04 2.39 1.82 2jm5A4 GLN 72 HE21 0.05 0.06 -0.05 -0.04 6.97 6.98 2jm5A4 GLN 72 HE22 0.15 -0.00 -0.03 -0.04 7.69 7.76 2jm5A4 THR 73 H -0.05 0.06 0.14 -0.55 8.28 7.88 2jm5A4 THR 73 HA -0.02 0.27 0.85 -0.75 4.39 4.73 2jm5A4 THR 73 HB -0.00 -0.07 0.15 -0.04 4.32 4.35 2jm5A4 THR 73 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 2jm5A4 ASP 74 H -0.02 -0.02 0.05 -0.55 8.40 7.86 2jm5A4 ASP 74 HA -0.02 0.17 0.43 -0.75 4.63 4.45 2jm5A4 ASP 74 HB2 -0.01 -0.05 0.09 -0.04 2.71 2.71 2jm5A4 ASP 74 HB3 -0.01 -0.02 0.09 -0.04 2.70 2.72 2jm5A4 ALA 75 H -0.05 0.23 -1.56 -0.55 8.40 6.48 2jm5A4 ALA 75 HA -0.07 0.20 0.34 -0.75 4.34 4.07 2jm5A4 ALA 75 HB3 -0.10 0.00 -0.20 -0.04 1.41 1.07 2jm5A4 PRO 76 HA -0.06 0.07 0.47 -0.51 4.44 4.41 2jm5A4 PRO 76 HB2 -0.10 0.01 0.03 -0.04 2.28 2.18 2jm5A4 PRO 76 HB3 -0.07 -0.01 0.14 -0.04 2.02 2.04 2jm5A4 PRO 76 HG2 -0.20 0.07 0.18 -0.04 2.03 2.03 2jm5A4 PRO 76 HG3 -0.12 -0.01 0.10 -0.04 2.03 1.97 2jm5A4 PRO 76 HD2 -0.13 0.22 0.44 -0.04 3.68 4.17 2jm5A4 PRO 76 HD3 -0.08 0.11 0.19 -0.04 3.65 3.84 2jm5A4 LYS 77 H -0.12 0.01 -0.28 -0.55 8.42 7.48 2jm5A4 LYS 77 HA -0.05 0.12 0.63 -0.75 4.32 4.26 2jm5A4 LYS 77 HB2 -0.03 -0.02 0.05 -0.04 1.87 1.82 2jm5A4 LYS 77 HB3 -0.08 0.01 -0.08 -0.04 1.79 1.60 2jm5A4 LYS 77 HG2 -0.28 -0.05 -0.01 -0.04 1.46 1.07 2jm5A4 LYS 77 HG3 -0.16 0.16 0.03 -0.04 1.46 1.44 2jm5A4 LYS 77 HD2 -0.05 -0.05 -0.04 -0.04 1.69 1.50 2jm5A4 LYS 77 HD3 -0.28 -0.05 -0.06 -0.04 1.68 1.24 2jm5A4 LYS 77 HE2 0.25 -0.14 -0.07 -0.04 2.99 2.98 2jm5A4 LYS 77 HE3 0.21 0.17 -0.08 -0.04 2.99 3.25 2jm5A4 GLU 78 H -0.11 0.17 0.18 -0.55 8.60 8.30 2jm5A4 GLU 78 HA -0.00 0.18 0.46 -0.75 4.29 4.18 2jm5A4 GLU 78 HB2 -0.01 0.13 0.28 -0.04 2.09 2.45 2jm5A4 GLU 78 HB3 -0.03 -0.05 -0.10 -0.04 1.99 1.77 2jm5A4 GLU 78 HG2 -0.02 0.24 -0.10 -0.04 2.34 2.43 2jm5A4 GLU 78 HG3 -0.00 -0.13 -0.17 -0.04 2.34 1.99 2jm5A4 VAL 79 H 0.02 0.44 0.29 -0.55 8.24 8.44 2jm5A4 VAL 79 HA -0.02 0.15 0.81 -0.75 4.13 4.31 2jm5A4 VAL 79 HB -0.09 -0.01 -0.01 -0.04 2.12 1.96 2jm5A4 VAL 79 HG13 -0.44 -0.03 -0.08 -0.04 0.97 0.38 2jm5A4 VAL 79 HG23 -0.00 0.02 -0.22 -0.04 0.95 0.71 2jm5A4 ASN 80 H -0.05 0.17 0.07 -0.55 8.53 8.18 2jm5A4 ASN 80 HA 0.00 0.20 0.51 -0.75 4.76 4.72 2jm5A4 ASN 80 HB2 -0.01 -0.04 0.13 -0.04 2.88 2.92 2jm5A4 ASN 80 HB3 0.01 -0.00 0.18 -0.04 2.79 2.93 2jm5A4 ASN 80 HD21 -0.01 -0.06 0.04 -0.04 7.03 6.96 2jm5A4 ASN 80 HD22 -0.00 0.09 -0.02 -0.04 7.74 7.76 2jm5A4 LEU 81 H -0.03 0.42 -1.12 -0.55 8.37 7.08 2jm5A4 LEU 81 HA -0.03 -0.03 0.17 -0.75 4.35 3.70 2jm5A4 LEU 81 HB2 -0.13 -0.02 -0.06 -0.04 1.64 1.39 2jm5A4 LEU 81 HB3 0.00 0.15 -0.03 -0.04 1.64 1.72 2jm5A4 LEU 81 HG 0.04 0.03 -0.09 -0.04 1.64 1.58 2jm5A4 LEU 81 HD13 -0.01 -0.04 -0.01 -0.04 0.93 0.83 2jm5A4 LEU 81 HD23 0.12 0.00 -0.11 -0.04 0.89 0.86 2jm5A4 ASP 82 H 0.03 0.09 0.13 -0.55 8.40 8.09 2jm5A4 ASP 82 HA 0.08 0.12 0.51 -0.75 4.63 4.58 2jm5A4 ASP 82 HB2 0.02 0.14 0.17 -0.04 2.71 3.00 2jm5A4 ASP 82 HB3 0.01 -0.06 0.16 -0.04 2.70 2.77 2jm5A4 PHE 83 H 0.26 0.21 0.22 -0.55 8.34 8.48 2jm5A4 PHE 83 HA 0.04 0.19 0.31 -0.75 4.62 4.40 2jm5A4 PHE 83 HB2 0.04 0.05 0.10 -0.04 3.15 3.30 2jm5A4 PHE 83 HB3 0.03 0.10 0.16 -0.04 3.06 3.31 2jm5A4 PHE 83 HD2 0.05 0.02 -0.02 -0.04 7.28 7.29 2jm5A4 PHE 83 HE2 0.05 0.03 -0.00 -0.04 7.38 7.42 2jm5A4 PHE 83 HZ 0.03 0.03 0.00 -0.04 7.32 7.35 2jm5A4 HIS 84 H -0.59 0.05 -0.24 -0.55 8.41 7.09 2jm5A4 HIS 84 HA -0.16 0.17 0.48 -0.75 4.63 4.38 2jm5A4 HIS 84 HB2 -0.61 0.05 0.06 -0.04 3.26 2.72 2jm5A4 HIS 84 HB3 -0.34 -0.04 0.03 -0.04 3.20 2.81 2jm5A4 HIS 84 HD2 -0.08 -0.02 -0.17 -0.04 6.97 6.65 2jm5A4 HIS 84 HE1 -0.02 0.04 -0.01 -0.04 7.75 7.72 2jm5A4 THR 85 H -0.06 0.04 -0.27 -0.55 8.28 7.44 2jm5A4 THR 85 HA -0.04 0.06 0.38 -0.75 4.39 4.04 2jm5A4 THR 85 HB 0.03 0.17 0.07 -0.04 4.32 4.56 2jm5A4 THR 85 HG23 0.09 -0.01 -0.24 -0.04 1.22 1.02 2jm5A4 LYS 86 H 0.03 0.61 -0.15 -0.55 8.42 8.36 2jm5A4 LYS 86 HA 0.10 0.01 0.36 -0.75 4.32 4.04 2jm5A4 LYS 86 HB2 0.08 0.13 0.08 -0.04 1.87 2.12 2jm5A4 LYS 86 HB3 0.07 -0.02 0.02 -0.04 1.79 1.82 2jm5A4 LYS 86 HG2 0.10 -0.04 0.02 -0.04 1.46 1.50 2jm5A4 LYS 86 HG3 0.09 0.03 -0.07 -0.04 1.46 1.46 2jm5A4 LYS 86 HD2 0.10 -0.06 -0.00 -0.04 1.69 1.68 2jm5A4 LYS 86 HD3 0.06 0.07 -0.01 -0.04 1.68 1.75 2jm5A4 LYS 86 HE2 0.05 -0.06 -0.03 -0.04 2.99 2.91 2jm5A4 LYS 86 HE3 0.09 0.14 -0.16 -0.04 2.99 3.02 2jm5A4 GLU 87 H -0.00 0.35 -0.40 -0.55 8.60 8.00 2jm5A4 GLU 87 HA 0.03 0.03 0.37 -0.75 4.29 3.97 2jm5A4 GLU 87 HB2 0.05 0.10 0.17 -0.04 2.09 2.37 2jm5A4 GLU 87 HB3 -0.18 0.11 0.25 -0.04 1.99 2.13 2jm5A4 GLU 87 HG2 -0.00 -0.04 -0.00 -0.04 2.34 2.25 2jm5A4 GLU 87 HG3 -0.07 0.00 -0.24 -0.04 2.34 1.99 2jm5A4 VAL 88 H -0.21 0.63 -0.08 -0.55 8.24 8.03 2jm5A4 VAL 88 HA -0.11 0.03 0.35 -0.75 4.13 3.64 2jm5A4 VAL 88 HB -0.12 0.05 0.16 -0.04 2.12 2.18 2jm5A4 VAL 88 HG13 -0.05 -0.01 -0.06 -0.04 0.97 0.80 2jm5A4 VAL 88 HG23 -0.39 0.05 0.05 -0.04 0.95 0.62 2jm5A4 ILE 89 H -0.01 0.54 -0.24 -0.55 8.25 7.99 2jm5A4 ILE 89 HA -0.07 0.03 0.43 -0.75 4.18 3.82 2jm5A4 ILE 89 HB 0.15 0.16 0.18 -0.04 1.89 2.35 2jm5A4 ILE 89 HG12 -0.01 0.10 0.10 -0.04 1.49 1.64 2jm5A4 ILE 89 HG13 0.05 0.31 0.07 -0.04 1.21 1.60 2jm5A4 ILE 89 HG23 0.08 -0.00 -0.05 -0.04 0.93 0.92 2jm5A4 ILE 89 HD13 0.27 -0.05 -0.04 -0.04 0.88 1.01 2jm5A4 THR 90 H 0.08 0.70 -0.06 -0.55 8.28 8.45 2jm5A4 THR 90 HA -0.01 -0.02 0.31 -0.75 4.39 3.91 2jm5A4 THR 90 HB 0.11 -0.06 0.10 -0.04 4.32 4.42 2jm5A4 THR 90 HG23 0.28 0.09 0.02 -0.04 1.22 1.57 2jm5A4 ASN 91 H -0.03 0.37 -0.53 -0.55 8.53 7.80 2jm5A4 ASN 91 HA -0.03 0.08 0.59 -0.75 4.76 4.64 2jm5A4 ASN 91 HB2 -0.04 0.10 0.10 -0.04 2.88 3.00 2jm5A4 ASN 91 HB3 -0.02 -0.06 0.10 -0.04 2.79 2.76 2jm5A4 ASN 91 HD21 -0.04 -0.06 -0.11 -0.04 7.03 6.78 2jm5A4 ASN 91 HD22 -0.01 -0.07 -0.10 -0.04 7.74 7.51 2jm5A4 SER 92 H -0.07 0.40 -0.12 -0.55 8.46 8.11 2jm5A4 SER 92 HA -0.07 0.18 0.91 -0.75 4.49 4.76 2jm5A4 SER 92 HB2 -0.08 -0.05 0.12 -0.04 3.95 3.90 2jm5A4 SER 92 HB3 -0.05 -0.03 -0.03 -0.04 3.93 3.78 2jm5A4 ILE 93 H -0.15 0.39 -0.01 -0.55 8.25 7.94 2jm5A4 ILE 93 HA -0.22 0.03 0.41 -0.75 4.18 3.64 2jm5A4 ILE 93 HB -0.28 0.10 0.01 -0.04 1.89 1.68 2jm5A4 ILE 93 HG12 -0.70 -0.04 -0.08 -0.04 1.49 0.63 2jm5A4 ILE 93 HG13 -0.27 0.01 -0.06 -0.04 1.21 0.85 2jm5A4 ILE 93 HG23 -0.57 0.01 -0.09 -0.04 0.93 0.24 2jm5A4 ILE 93 HD13 -0.17 -0.02 -0.12 -0.04 0.88 0.53 2jm5A4 THR 94 H -0.13 0.12 -0.33 -0.55 8.28 7.39 2jm5A4 THR 94 HA -0.06 0.06 0.42 -0.75 4.39 4.05 2jm5A4 THR 94 HB -0.06 0.02 0.05 -0.04 4.32 4.28 2jm5A4 THR 94 HG23 -0.04 0.00 -0.13 -0.04 1.22 1.00 2jm5A4 GLN 95 H -0.08 0.18 -0.71 -0.55 8.47 7.31 2jm5A4 GLN 95 HA -0.05 0.16 0.78 -0.75 4.36 4.51 2jm5A4 GLN 95 HB2 -0.03 -0.02 0.12 -0.04 2.15 2.17 2jm5A4 GLN 95 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 2jm5A4 GLN 95 HG2 0.04 0.05 -0.06 -0.04 2.40 2.38 2jm5A4 GLN 95 HG3 -0.00 -0.07 -0.41 -0.04 2.39 1.86 2jm5A4 GLN 95 HE21 0.02 0.01 -0.03 -0.04 6.97 6.93 2jm5A4 GLN 95 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.61 2jm5A4 PRO 96 HA -0.12 0.08 0.48 -0.51 4.44 4.38 2jm5A4 PRO 96 HB2 0.04 0.01 -0.07 -0.04 2.28 2.22 2jm5A4 PRO 96 HB3 -0.13 0.02 0.09 -0.04 2.02 1.96 2jm5A4 PRO 96 HG2 -0.59 -0.06 -0.14 -0.04 2.03 1.19 2jm5A4 PRO 96 HG3 -0.20 0.06 -0.01 -0.04 2.03 1.84 2jm5A4 PRO 96 HD2 -0.62 0.07 0.05 -0.04 3.68 3.13 2jm5A4 PRO 96 HD3 -0.19 0.46 -0.32 -0.04 3.65 3.56 2jm5A4 THR 97 H 0.01 0.12 0.21 -0.55 8.28 8.07 2jm5A4 THR 97 HA -0.04 0.23 0.61 -0.75 4.39 4.44 2jm5A4 THR 97 HB 0.02 -0.16 0.14 -0.04 4.32 4.27 2jm5A4 THR 97 HG23 -0.02 0.07 -0.10 -0.04 1.22 1.13 2jm5A4 LEU 98 H -0.00 0.20 0.12 -0.55 8.37 8.14 2jm5A4 LEU 98 HA -0.36 0.18 0.22 -0.75 4.35 3.64 2jm5A4 LEU 98 HB2 0.10 -0.05 0.08 -0.04 1.64 1.72 2jm5A4 LEU 98 HB3 -0.05 0.05 0.11 -0.04 1.64 1.71 2jm5A4 LEU 98 HG -0.04 0.05 0.06 -0.04 1.64 1.67 2jm5A4 LEU 98 HD13 -0.22 0.01 0.03 -0.04 0.93 0.71 2jm5A4 LEU 98 HD23 -0.04 -0.03 0.07 -0.04 0.89 0.84 2jm5A4 HIS 99 H 0.16 0.04 -0.54 -0.55 8.41 7.52 2jm5A4 HIS 99 HA 0.20 0.26 0.88 -0.75 4.63 5.22 2jm5A4 HIS 99 HB2 0.02 0.02 0.04 -0.04 3.26 3.31 2jm5A4 HIS 99 HB3 0.04 -0.12 0.21 -0.04 3.20 3.29 2jm5A4 HIS 99 HD2 0.01 -0.08 -0.27 -0.04 6.97 6.58 2jm5A4 HIS 99 HE1 -0.00 0.00 -0.02 -0.04 7.75 7.68 2jm5A4 SER 100 H 0.22 0.48 -0.10 -0.55 8.46 8.51 2jm5A4 SER 100 HA -0.12 0.13 0.44 -0.75 4.49 4.18 2jm5A4 SER 100 HB2 -0.60 0.07 0.07 -0.04 3.95 3.45 2jm5A4 SER 100 HB3 -0.46 0.08 0.09 -0.04 3.93 3.60 2jm5A4 PHE 101 H 0.04 0.12 -0.58 -0.55 8.34 7.37 2jm5A4 PHE 101 HA 0.03 0.21 0.76 -0.75 4.62 4.87 2jm5A4 PHE 101 HB2 -0.17 0.05 -0.02 -0.04 3.15 2.97 2jm5A4 PHE 101 HB3 -0.10 -0.04 0.07 -0.04 3.06 2.95 2jm5A4 PHE 101 HD2 -0.32 -0.01 -0.08 -0.04 7.28 6.84 2jm5A4 PHE 101 HE2 -0.70 0.02 -0.10 -0.04 7.38 6.56 2jm5A4 PHE 101 HZ -0.19 0.34 0.13 -0.04 7.32 7.57 2jm5A4 ASP 102 H 0.10 0.47 -0.26 -0.55 8.40 8.16 2jm5A4 ASP 102 HA 0.20 0.10 0.22 -0.75 4.63 4.39 2jm5A4 ASP 102 HB2 0.26 0.10 0.19 -0.04 2.71 3.21 2jm5A4 ASP 102 HB3 0.09 0.00 0.11 -0.04 2.70 2.86 2jm5A4 ALA 103 H 0.08 0.19 -0.14 -0.55 8.40 7.99 2jm5A4 ALA 103 HA 0.05 0.14 0.44 -0.75 4.34 4.21 2jm5A4 ALA 103 HB3 0.05 0.04 0.04 -0.04 1.41 1.50 2jm5A4 ALA 104 H 0.17 0.14 -0.54 -0.55 8.40 7.63 2jm5A4 ALA 104 HA 0.16 0.00 0.27 -0.75 4.34 4.02 2jm5A4 ALA 104 HB3 0.36 0.06 0.00 -0.04 1.41 1.79 2jm5A4 GLN 105 H 0.22 0.44 -0.27 -0.55 8.47 8.30 2jm5A4 GLN 105 HA 0.46 0.03 0.38 -0.75 4.36 4.48 2jm5A4 GLN 105 HB2 0.00 0.08 0.09 -0.04 2.15 2.29 2jm5A4 GLN 105 HB3 -0.07 -0.01 0.03 -0.04 2.02 1.92 2jm5A4 GLN 105 HG2 0.17 -0.05 0.03 -0.04 2.40 2.51 2jm5A4 GLN 105 HG3 0.15 0.18 0.06 -0.04 2.39 2.75 2jm5A4 GLN 105 HE21 0.03 0.02 -0.04 -0.04 6.97 6.94 2jm5A4 GLN 105 HE22 0.07 0.03 -0.01 -0.04 7.69 7.74 2jm5A4 SER 106 H 0.07 0.32 -0.25 -0.55 8.46 8.05 2jm5A4 SER 106 HA -0.05 0.06 0.40 -0.75 4.49 4.14 2jm5A4 SER 106 HB2 0.04 0.15 0.13 -0.04 3.95 4.23 2jm5A4 SER 106 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.94 2jm5A4 ARG 107 H 0.13 0.33 -0.22 -0.55 8.46 8.15 2jm5A4 ARG 107 HA 0.10 0.05 0.42 -0.75 4.34 4.16 2jm5A4 ARG 107 HB2 0.09 0.09 0.16 -0.04 1.90 2.20 2jm5A4 ARG 107 HB3 0.05 -0.15 0.11 -0.04 1.80 1.77 2jm5A4 ARG 107 HG2 0.08 0.37 0.06 -0.04 1.67 2.13 2jm5A4 ARG 107 HG3 0.05 -0.11 0.00 -0.04 1.67 1.57 2jm5A4 ARG 107 HD2 0.03 -0.07 0.06 -0.04 3.22 3.21 2jm5A4 ARG 107 HD3 0.07 0.02 -0.02 -0.04 3.22 3.25 2jm5A4 VAL 108 H 0.18 0.62 -0.15 -0.55 8.24 8.34 2jm5A4 VAL 108 HA 0.04 0.07 0.60 -0.75 4.13 4.09 2jm5A4 VAL 108 HB 0.34 0.11 0.13 -0.04 2.12 2.66 2jm5A4 VAL 108 HG13 0.03 0.01 -0.04 -0.04 0.97 0.93 2jm5A4 VAL 108 HG23 -0.55 0.02 -0.00 -0.04 0.95 0.37 2jm5A4 TYR 109 H 0.40 0.46 -0.18 -0.55 8.29 8.41 2jm5A4 TYR 109 HA 0.45 0.02 0.43 -0.75 4.56 4.70 2jm5A4 TYR 109 HB2 0.05 -0.01 0.10 -0.04 3.06 3.16 2jm5A4 TYR 109 HB3 0.04 0.16 0.28 -0.04 2.98 3.41 2jm5A4 TYR 109 HD2 -0.12 0.14 0.02 -0.04 7.15 7.15 2jm5A4 TYR 109 HE2 -0.18 -0.03 -0.11 -0.04 6.85 6.49 2jm5A4 GLN 110 H 0.23 0.60 -0.17 -0.55 8.47 8.58 2jm5A4 GLN 110 HA -0.28 0.01 0.52 -0.75 4.36 3.86 2jm5A4 GLN 110 HB2 -0.01 -0.02 0.07 -0.04 2.15 2.15 2jm5A4 GLN 110 HB3 0.08 -0.00 0.10 -0.04 2.02 2.15 2jm5A4 GLN 110 HG2 0.13 0.18 0.22 -0.04 2.40 2.89 2jm5A4 GLN 110 HG3 0.05 0.11 0.05 -0.04 2.39 2.56 2jm5A4 GLN 110 HE21 0.09 -0.00 0.01 -0.04 6.97 7.03 2jm5A4 GLN 110 HE22 0.05 -0.02 -0.01 -0.04 7.69 7.68 2jm5A4 LEU 111 H 0.05 0.34 -0.32 -0.55 8.37 7.89 2jm5A4 LEU 111 HA 0.00 0.05 0.45 -0.75 4.35 4.09 2jm5A4 LEU 111 HB2 0.04 0.15 0.18 -0.04 1.64 1.97 2jm5A4 LEU 111 HB3 0.01 -0.02 0.02 -0.04 1.64 1.61 2jm5A4 LEU 111 HG 0.03 0.42 0.20 -0.04 1.64 2.25 2jm5A4 LEU 111 HD13 -0.04 -0.04 -0.15 -0.04 0.93 0.66 2jm5A4 LEU 111 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 2jm5A4 MET 112 H 0.04 0.54 -0.22 -0.55 8.47 8.29 2jm5A4 MET 112 HA 0.08 0.01 0.46 -0.75 4.52 4.31 2jm5A4 MET 112 HB2 0.16 0.17 0.15 -0.04 2.15 2.58 2jm5A4 MET 112 HB3 0.30 -0.06 -0.02 -0.04 2.03 2.21 2jm5A4 MET 112 HG2 0.23 -0.04 -0.01 -0.04 2.63 2.77 2jm5A4 MET 112 HG3 0.18 0.11 -0.01 -0.04 2.56 2.79 2jm5A4 MET 112 HE3 0.59 0.02 -0.18 -0.04 2.10 2.49 2jm5A4 GLU 113 H -0.38 0.49 -0.16 -0.55 8.60 8.00 2jm5A4 GLU 113 HA -0.88 -0.03 0.39 -0.75 4.29 3.02 2jm5A4 GLU 113 HB2 -0.69 0.05 0.14 -0.04 2.09 1.55 2jm5A4 GLU 113 HB3 -0.30 0.10 0.23 -0.04 1.99 1.98 2jm5A4 GLU 113 HG2 -0.10 0.05 -0.16 -0.04 2.34 2.09 2jm5A4 GLU 113 HG3 -0.48 -0.07 0.05 -0.04 2.34 1.79 2jm5A4 GLN 114 H -0.12 0.53 -0.06 -0.55 8.47 8.27 2jm5A4 GLN 114 HA -0.01 0.03 0.21 -0.75 4.36 3.83 2jm5A4 GLN 114 HB2 -0.00 -0.01 0.12 -0.04 2.15 2.22 2jm5A4 GLN 114 HB3 -0.02 -0.04 0.12 -0.04 2.02 2.03 2jm5A4 GLN 114 HG2 -0.04 0.30 0.19 -0.04 2.40 2.80 2jm5A4 GLN 114 HG3 -0.01 0.03 -0.06 -0.04 2.39 2.31 2jm5A4 GLN 114 HE21 -0.02 0.22 -0.08 -0.04 6.97 7.04 2jm5A4 GLN 114 HE22 0.01 -0.08 -0.06 -0.04 7.69 7.52 2jm5A4 ASP 115 H -0.02 0.14 -0.68 -0.55 8.40 7.29 2jm5A4 ASP 115 HA 0.03 0.22 1.05 -0.75 4.63 5.19 2jm5A4 ASP 115 HB2 0.02 0.02 -0.00 -0.04 2.71 2.71 2jm5A4 ASP 115 HB3 0.04 0.00 0.17 -0.04 2.70 2.87 2jm5A4 SER 116 H 0.09 0.33 0.23 -0.55 8.46 8.56 2jm5A4 SER 116 HA 0.36 0.08 0.35 -0.75 4.49 4.52 2jm5A4 SER 116 HB2 0.39 0.10 0.16 -0.04 3.95 4.56 2jm5A4 SER 116 HB3 0.20 -0.04 0.03 -0.04 3.93 4.08 2jm5A4 TYR 117 H 0.07 0.54 0.13 -0.55 8.29 8.48 2jm5A4 TYR 117 HA 0.17 0.01 0.29 -0.75 4.56 4.27 2jm5A4 TYR 117 HB2 -0.93 -0.08 0.08 -0.04 3.06 2.08 2jm5A4 TYR 117 HB3 -0.34 0.35 0.31 -0.04 2.98 3.27 2jm5A4 TYR 117 HD2 -0.03 0.01 -0.04 -0.04 7.15 7.05 2jm5A4 TYR 117 HE2 0.06 0.09 -0.12 -0.04 6.85 6.84 2jm5A4 THR 118 H -0.01 0.32 -0.21 -0.55 8.28 7.83 2jm5A4 THR 118 HA -0.29 0.08 0.36 -0.75 4.39 3.79 2jm5A4 THR 118 HB -0.06 0.01 -0.01 -0.04 4.32 4.23 2jm5A4 THR 118 HG23 -0.03 0.02 -0.00 -0.04 1.22 1.17 2jm5A4 ARG 119 H -0.01 0.28 -0.23 -0.55 8.46 7.95 2jm5A4 ARG 119 HA -0.04 0.07 0.37 -0.75 4.34 3.99 2jm5A4 ARG 119 HB2 0.26 0.08 0.10 -0.04 1.90 2.30 2jm5A4 ARG 119 HB3 0.30 -0.04 0.03 -0.04 1.80 2.05 2jm5A4 ARG 119 HG2 0.08 -0.04 0.02 -0.04 1.67 1.69 2jm5A4 ARG 119 HG3 0.08 0.16 0.11 -0.04 1.67 1.98 2jm5A4 ARG 119 HD2 0.10 -0.01 0.02 -0.04 3.22 3.28 2jm5A4 ARG 119 HD3 0.21 0.01 -0.02 -0.04 3.22 3.38 2jm5A4 PHE 120 H -0.27 0.58 -0.22 -0.55 8.34 7.87 2jm5A4 PHE 120 HA -1.18 -0.05 0.57 -0.75 4.62 3.21 2jm5A4 PHE 120 HB2 -0.51 -0.03 0.08 -0.04 3.15 2.65 2jm5A4 PHE 120 HB3 -0.12 0.13 0.18 -0.04 3.06 3.21 2jm5A4 PHE 120 HD2 -0.08 0.03 -0.05 -0.04 7.28 7.14 2jm5A4 PHE 120 HE2 0.12 0.04 -0.22 -0.04 7.38 7.27 2jm5A4 PHE 120 HZ 0.46 0.00 -0.09 -0.04 7.32 7.64 2jm5A4 LEU 121 H -0.29 0.51 -0.24 -0.55 8.37 7.81 2jm5A4 LEU 121 HA -0.51 -0.01 0.36 -0.75 4.35 3.44 2jm5A4 LEU 121 HB2 -0.26 0.20 0.16 -0.04 1.64 1.69 2jm5A4 LEU 121 HB3 -0.16 -0.04 0.05 -0.04 1.64 1.45 2jm5A4 LEU 121 HG -0.80 0.26 0.06 -0.04 1.64 1.12 2jm5A4 LEU 121 HD13 -0.53 -0.03 -0.03 -0.04 0.93 0.31 2jm5A4 LEU 121 HD23 -0.52 -0.02 -0.09 -0.04 0.89 0.23 2jm5A4 LYS 122 H -0.17 0.27 -0.44 -0.55 8.42 7.52 2jm5A4 LYS 122 HA -0.04 0.22 0.96 -0.75 4.32 4.71 2jm5A4 LYS 122 HB2 -0.05 0.03 0.08 -0.04 1.87 1.89 2jm5A4 LYS 122 HB3 -0.02 -0.07 0.15 -0.04 1.79 1.81 2jm5A4 LYS 122 HG2 -0.05 0.01 -0.18 -0.04 1.46 1.21 2jm5A4 LYS 122 HG3 -0.02 -0.05 -0.01 -0.04 1.46 1.33 2jm5A4 LYS 122 HD2 -0.02 -0.06 0.05 -0.04 1.69 1.63 2jm5A4 LYS 122 HD3 -0.02 0.17 0.10 -0.04 1.68 1.89 2jm5A4 LYS 122 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 2jm5A4 LYS 122 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2jm5A4 SER 123 H -0.23 0.30 -0.32 -0.55 8.46 7.66 2jm5A4 SER 123 HA 0.04 0.08 0.63 -0.75 4.49 4.49 2jm5A4 SER 123 HB2 0.20 -0.12 0.17 -0.04 3.95 4.15 2jm5A4 SER 123 HB3 -0.32 0.15 0.21 -0.04 3.93 3.93 2jm5A4 ASP 124 H 0.06 0.20 0.22 -0.55 8.40 8.33 2jm5A4 ASP 124 HA -0.01 0.15 0.37 -0.75 4.63 4.38 2jm5A4 ASP 124 HB2 0.01 0.04 0.10 -0.04 2.71 2.82 2jm5A4 ASP 124 HB3 0.03 0.06 0.15 -0.04 2.70 2.89 2jm5A4 ILE 125 H 0.08 0.05 -0.28 -0.55 8.25 7.55 2jm5A4 ILE 125 HA 0.06 0.15 0.55 -0.75 4.18 4.19 2jm5A4 ILE 125 HB 0.15 -0.01 0.07 -0.04 1.89 2.06 2jm5A4 ILE 125 HG12 0.12 0.01 0.06 -0.04 1.49 1.64 2jm5A4 ILE 125 HG13 0.17 0.02 0.02 -0.04 1.21 1.38 2jm5A4 ILE 125 HG23 0.30 0.00 0.01 -0.04 0.93 1.20 2jm5A4 ILE 125 HD13 0.25 0.00 -0.05 -0.04 0.88 1.05 2jm5A4 TYR 126 H -0.06 0.15 -0.18 -0.55 8.29 7.65 2jm5A4 TYR 126 HA -0.06 0.05 0.47 -0.75 4.56 4.26 2jm5A4 TYR 126 HB2 -1.58 -0.10 0.02 -0.04 3.06 1.36 2jm5A4 TYR 126 HB3 -0.65 0.34 0.14 -0.04 2.98 2.77 2jm5A4 TYR 126 HD2 0.02 0.12 -0.02 -0.04 7.15 7.23 2jm5A4 TYR 126 HE2 0.12 0.09 -0.02 -0.04 6.85 7.00 2jm5A4 LEU 127 H -0.09 0.68 -0.11 -0.55 8.37 8.30 2jm5A4 LEU 127 HA -0.27 0.07 0.44 -0.75 4.35 3.83 2jm5A4 LEU 127 HB2 -0.06 -0.03 0.01 -0.04 1.64 1.51 2jm5A4 LEU 127 HB3 -0.08 -0.04 0.03 -0.04 1.64 1.51 2jm5A4 LEU 127 HG -0.04 0.18 -0.24 -0.04 1.64 1.50 2jm5A4 LEU 127 HD13 -0.03 -0.03 -0.09 -0.04 0.93 0.75 2jm5A4 LEU 127 HD23 -0.07 -0.00 0.00 -0.04 0.89 0.78 2jm5A4 ASP 128 H -0.07 0.30 -0.60 -0.55 8.40 7.48 2jm5A4 ASP 128 HA -0.06 0.04 0.59 -0.75 4.63 4.45 2jm5A4 ASP 128 HB2 -0.01 0.03 0.14 -0.04 2.71 2.83 2jm5A4 ASP 128 HB3 0.00 0.16 0.17 -0.04 2.70 2.99 2jm5A4 LEU 129 H -0.11 0.32 -0.21 -0.55 8.37 7.81 2jm5A4 LEU 129 HA -0.09 0.03 0.44 -0.75 4.35 3.98 2jm5A4 LEU 129 HB2 -0.30 0.08 0.01 -0.04 1.64 1.39 2jm5A4 LEU 129 HB3 -0.15 -0.11 0.06 -0.04 1.64 1.40 2jm5A4 LEU 129 HG 0.09 0.36 0.20 -0.04 1.64 2.25 2jm5A4 LEU 129 HD13 0.64 -0.05 -0.02 -0.04 0.93 1.47 2jm5A4 LEU 129 HD23 0.17 -0.03 0.00 -0.04 0.89 0.99 2jm5A4 MET 130 H -0.33 0.29 -0.48 -0.55 8.47 7.41 2jm5A4 MET 130 HA -0.26 0.03 0.49 -0.75 4.52 4.02 2jm5A4 MET 130 HB2 -0.23 0.19 0.15 -0.04 2.15 2.22 2jm5A4 MET 130 HB3 -0.18 -0.08 -0.08 -0.04 2.03 1.65 2jm5A4 MET 130 HG2 -0.89 0.25 -0.06 -0.04 2.63 1.89 2jm5A4 MET 130 HG3 -0.32 -0.01 -0.04 -0.04 2.56 2.16 2jm5A4 MET 130 HE3 -0.47 -0.01 -0.40 -0.04 2.10 1.19 2jm5A4 GLU 131 H -0.13 0.64 -0.04 -0.55 8.60 8.52 2jm5A4 GLU 131 HA -0.07 0.03 0.40 -0.75 4.29 3.91 2jm5A4 GLU 131 HB2 -0.07 0.13 -0.05 -0.04 2.09 2.06 2jm5A4 GLU 131 HB3 -0.07 0.09 0.25 -0.04 1.99 2.21 2jm5A4 GLU 131 HG2 -0.04 -0.00 -0.19 -0.04 2.34 2.06 2jm5A4 GLU 131 HG3 -0.04 -0.03 0.02 -0.04 2.34 2.25 2jm5A4 GLY 132 H -0.08 0.60 0.23 -0.55 8.43 8.63 2jm5A4 GLY 132 HA2 -0.06 0.02 0.19 -0.51 4.01 3.65 2jm5A4 GLY 132 HA3 -0.05 0.04 0.41 -0.51 4.01 3.91 2jm5A4 ARG 133 H -0.08 0.37 0.20 -0.55 8.46 8.39 2jm5A4 ARG 133 HA -0.05 0.15 0.70 -0.75 4.34 4.39 2jm5A4 ARG 133 HB2 -0.09 0.08 0.18 -0.04 1.90 2.03 2jm5A4 ARG 133 HB3 -0.06 -0.02 0.00 -0.04 1.80 1.68 2jm5A4 ARG 133 HG2 -0.07 -0.07 0.05 -0.04 1.67 1.54 2jm5A4 ARG 133 HG3 -0.07 -0.01 0.09 -0.04 1.67 1.64 2jm5A4 ARG 133 HD2 -0.04 -0.04 0.02 -0.04 3.22 3.12 2jm5A4 ARG 133 HD3 -0.04 0.06 -0.05 -0.04 3.22 3.14 2jm5A4 PRO 134 HA -0.03 0.19 0.47 -0.51 4.44 4.56 2jm5A4 PRO 134 HB2 -0.02 -0.01 0.07 -0.04 2.28 2.28 2jm5A4 PRO 134 HB3 -0.02 0.05 0.03 -0.04 2.02 2.03 2jm5A4 PRO 134 HG2 -0.02 0.01 0.07 -0.04 2.03 2.04 2jm5A4 PRO 134 HG3 -0.02 0.10 0.01 -0.04 2.03 2.07 2jm5A4 PRO 134 HD2 -0.03 0.04 0.17 -0.04 3.68 3.82 2jm5A4 PRO 134 HD3 -0.03 0.30 0.33 -0.04 3.65 4.20