============================================================================= 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 1.040 136.429 3.738 -2.094 -99.200 -91.000 TRP6 11 1.020 136.064 4.386 0.123 -99.200 -91.000 PHE 15 1.000 126.714 1.171 -4.528 -99.200 -91.000 HIS 21 0.900 138.761 0.181 0.300 -99.200 -91.000 PHE 28 1.000 125.704 3.726 -0.598 -99.200 -91.000 PHE 31 1.000 123.980 9.235 1.080 -99.200 -91.000 PHE 36 1.000 116.531 7.956 10.142 -99.200 -91.000 PHE 43 1.000 117.499 -7.467 0.404 -99.200 -91.000 TRP 44 1.040 123.611 -5.510 -1.297 -99.200 -91.000 TRP6 44 1.020 125.574 -4.904 -0.165 -99.200 -91.000 PHE 50 1.000 121.080 -17.844 2.470 -99.200 -91.000 HIS 60 0.900 116.550 -26.412 3.086 -99.200 -91.000 TYR 67 0.840 109.665 -15.266 2.225 -99.200 -91.000 PHE 70 1.000 116.980 -8.294 5.926 -99.200 -91.000 PHE 83 1.000 103.965 -8.403 -5.869 -99.200 -91.000 HIS 84 0.900 108.945 -11.427 -11.872 -99.200 -91.000 HIS 99 0.900 124.739 -16.242 -5.434 -99.200 -91.000 PHE 101 1.000 116.799 -14.618 0.461 -99.200 -91.000 TYR 109 0.840 125.933 -3.399 -7.781 -99.200 -91.000 TYR 117 0.840 128.533 5.850 -6.856 -99.200 -91.000 PHE 120 1.000 129.605 7.495 -0.460 -99.200 -91.000 TYR 126 0.840 133.479 10.111 -2.498 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jm5A14 SER 1 HA 0.03 -0.08 0.21 -0.75 4.49 3.89 2jm5A14 SER 1 HB2 0.03 -0.02 0.11 -0.04 3.95 4.02 2jm5A14 SER 1 HB3 0.03 -0.02 -0.00 -0.04 3.93 3.90 2jm5A14 MET 2 H 0.04 0.21 0.06 -0.55 8.47 8.23 2jm5A14 MET 2 HA 0.09 0.09 0.54 -0.75 4.52 4.48 2jm5A14 MET 2 HB2 0.06 0.08 -0.29 -0.04 2.15 1.96 2jm5A14 MET 2 HB3 0.07 0.11 0.01 -0.04 2.03 2.18 2jm5A14 MET 2 HG2 0.11 0.08 0.09 -0.04 2.63 2.87 2jm5A14 MET 2 HG3 0.11 0.03 0.01 -0.04 2.56 2.67 2jm5A14 MET 2 HE3 0.21 0.06 0.07 -0.04 2.10 2.40 2jm5A14 VAL 3 H 0.15 0.12 0.10 -0.55 8.24 8.05 2jm5A14 VAL 3 HA 0.06 -0.01 0.48 -0.75 4.13 3.91 2jm5A14 VAL 3 HB 0.30 -0.07 0.04 -0.04 2.12 2.35 2jm5A14 VAL 3 HG13 0.03 0.02 -0.02 -0.04 0.97 0.96 2jm5A14 VAL 3 HG23 -0.67 0.03 -0.18 -0.04 0.95 0.08 2jm5A14 SER 4 H -0.05 0.05 0.23 -0.55 8.46 8.14 2jm5A14 SER 4 HA -0.07 0.27 0.68 -0.75 4.49 4.62 2jm5A14 SER 4 HB2 -0.07 -0.16 0.20 -0.04 3.95 3.88 2jm5A14 SER 4 HB3 -0.06 0.03 0.14 -0.04 3.93 4.00 2jm5A14 PRO 5 HA -0.22 0.39 0.40 -0.51 4.44 4.50 2jm5A14 PRO 5 HB2 -0.10 -0.12 0.08 -0.04 2.28 2.09 2jm5A14 PRO 5 HB3 -0.13 0.31 0.22 -0.04 2.02 2.37 2jm5A14 PRO 5 HG2 -0.08 -0.02 0.09 -0.04 2.03 1.99 2jm5A14 PRO 5 HG3 -0.10 0.27 0.05 -0.04 2.03 2.20 2jm5A14 PRO 5 HD2 -0.07 -0.01 0.24 -0.04 3.68 3.80 2jm5A14 PRO 5 HD3 -0.08 0.25 0.27 -0.04 3.65 4.05 2jm5A14 GLU 6 H -0.12 0.09 -0.40 -0.55 8.60 7.62 2jm5A14 GLU 6 HA -0.10 0.13 0.43 -0.75 4.29 4.00 2jm5A14 GLU 6 HB2 -0.07 0.04 0.09 -0.04 2.09 2.11 2jm5A14 GLU 6 HB3 -0.07 -0.05 0.09 -0.04 1.99 1.91 2jm5A14 GLU 6 HG2 -0.05 0.04 0.03 -0.04 2.34 2.32 2jm5A14 GLU 6 HG3 -0.04 0.02 -0.00 -0.04 2.34 2.28 2jm5A14 GLU 7 H -0.16 0.12 -0.05 -0.55 8.60 7.96 2jm5A14 GLU 7 HA -0.17 0.06 0.32 -0.75 4.29 3.74 2jm5A14 GLU 7 HB2 -0.09 -0.03 0.14 -0.04 2.09 2.07 2jm5A14 GLU 7 HB3 -0.27 0.06 0.09 -0.04 1.99 1.83 2jm5A14 GLU 7 HG2 0.08 -0.02 0.02 -0.04 2.34 2.38 2jm5A14 GLU 7 HG3 -0.28 0.01 -0.01 -0.04 2.34 2.02 2jm5A14 ALA 8 H -0.46 0.46 -0.48 -0.55 8.40 7.38 2jm5A14 ALA 8 HA -1.88 0.00 0.43 -0.75 4.34 2.14 2jm5A14 ALA 8 HB3 -0.52 0.04 -0.15 -0.04 1.41 0.74 2jm5A14 VAL 9 H -0.23 0.62 -0.08 -0.55 8.24 8.00 2jm5A14 VAL 9 HA 0.10 0.04 0.43 -0.75 4.13 3.94 2jm5A14 VAL 9 HB 0.01 -0.05 0.07 -0.04 2.12 2.12 2jm5A14 VAL 9 HG13 -0.09 0.10 0.08 -0.04 0.97 1.02 2jm5A14 VAL 9 HG23 -0.04 0.06 0.02 -0.04 0.95 0.95 2jm5A14 LYS 10 H -0.12 0.39 -0.44 -0.55 8.42 7.69 2jm5A14 LYS 10 HA 0.07 0.02 0.34 -0.75 4.32 4.00 2jm5A14 LYS 10 HB2 -0.08 0.37 0.10 -0.04 1.87 2.22 2jm5A14 LYS 10 HB3 0.10 -0.08 0.02 -0.04 1.79 1.78 2jm5A14 LYS 10 HG2 -0.05 0.19 0.04 -0.04 1.46 1.60 2jm5A14 LYS 10 HG3 -0.02 -0.07 0.01 -0.04 1.46 1.34 2jm5A14 LYS 10 HD2 0.04 -0.03 0.01 -0.04 1.69 1.67 2jm5A14 LYS 10 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.65 2jm5A14 LYS 10 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 2jm5A14 LYS 10 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2jm5A14 TRP 11 H 0.07 0.43 -0.46 -0.55 7.97 7.46 2jm5A14 TRP 11 HA 0.08 -0.06 0.28 -0.75 4.62 4.16 2jm5A14 TRP 11 HB2 0.34 0.30 0.08 -0.04 3.23 3.91 2jm5A14 TRP 11 HB3 0.20 -0.13 0.07 -0.04 3.23 3.33 2jm5A14 TRP 11 HD1 -0.02 -0.09 -0.25 -0.04 7.22 6.82 2jm5A14 TRP 11 HE1 -0.78 -0.06 -0.04 -0.04 10.20 9.29 2jm5A14 TRP 11 HE3 0.51 0.04 -0.01 -0.04 7.59 8.10 2jm5A14 TRP 11 HZ2 -0.26 -0.10 -0.10 -0.04 7.44 6.94 2jm5A14 TRP 11 HZ3 0.29 0.03 -0.05 -0.04 7.13 7.36 2jm5A14 TRP 11 HH2 0.14 -0.03 -0.30 -0.04 7.19 6.96 2jm5A14 GLY 12 H 0.31 0.45 -0.64 -0.55 8.43 8.01 2jm5A14 GLY 12 HA2 0.15 0.04 0.29 -0.51 4.01 3.98 2jm5A14 GLY 12 HA3 0.19 0.07 0.26 -0.51 4.01 4.03 2jm5A14 GLU 13 H 0.21 0.29 -0.57 -0.55 8.60 7.99 2jm5A14 GLU 13 HA 0.13 0.19 0.87 -0.75 4.29 4.72 2jm5A14 GLU 13 HB2 0.08 -0.06 0.07 -0.04 2.09 2.15 2jm5A14 GLU 13 HB3 0.10 0.03 0.06 -0.04 1.99 2.14 2jm5A14 GLU 13 HG2 0.14 0.45 0.21 -0.04 2.34 3.10 2jm5A14 GLU 13 HG3 0.09 -0.11 -0.04 -0.04 2.34 2.24 2jm5A14 SER 14 H 0.16 0.29 -0.03 -0.55 8.46 8.34 2jm5A14 SER 14 HA 0.02 0.17 0.83 -0.75 4.49 4.75 2jm5A14 SER 14 HB2 0.03 -0.06 0.04 -0.04 3.95 3.92 2jm5A14 SER 14 HB3 -0.00 -0.09 0.03 -0.04 3.93 3.82 2jm5A14 PHE 15 H -0.37 0.24 0.14 -0.55 8.34 7.80 2jm5A14 PHE 15 HA -0.76 0.16 0.40 -0.75 4.62 3.67 2jm5A14 PHE 15 HB2 -1.50 0.08 0.14 -0.04 3.15 1.83 2jm5A14 PHE 15 HB3 -0.66 -0.03 0.12 -0.04 3.06 2.46 2jm5A14 PHE 15 HD2 -0.79 0.02 -0.00 -0.04 7.28 6.47 2jm5A14 PHE 15 HE2 -1.27 0.04 0.01 -0.04 7.38 6.13 2jm5A14 PHE 15 HZ -0.45 -0.00 -0.04 -0.04 7.32 6.79 2jm5A14 ASP 16 H -0.13 0.10 -0.19 -0.55 8.40 7.64 2jm5A14 ASP 16 HA -0.23 0.08 0.38 -0.75 4.63 4.10 2jm5A14 ASP 16 HB2 0.11 0.02 0.06 -0.04 2.71 2.86 2jm5A14 ASP 16 HB3 -0.03 -0.00 0.02 -0.04 2.70 2.65 2jm5A14 LYS 17 H -0.08 0.20 -0.28 -0.55 8.42 7.71 2jm5A14 LYS 17 HA -0.03 0.05 0.33 -0.75 4.32 3.92 2jm5A14 LYS 17 HB2 0.06 -0.04 0.06 -0.04 1.87 1.91 2jm5A14 LYS 17 HB3 0.09 0.17 0.15 -0.04 1.79 2.16 2jm5A14 LYS 17 HG2 0.38 0.01 -0.39 -0.04 1.46 1.42 2jm5A14 LYS 17 HG3 0.19 -0.05 -0.05 -0.04 1.46 1.51 2jm5A14 LYS 17 HD2 0.19 0.28 -0.11 -0.04 1.69 2.01 2jm5A14 LYS 17 HD3 0.21 -0.04 -0.14 -0.04 1.68 1.67 2jm5A14 LYS 17 HE2 0.11 -0.03 -0.03 -0.04 2.99 3.00 2jm5A14 LYS 17 HE3 0.08 -0.04 -0.01 -0.04 2.99 2.98 2jm5A14 LEU 18 H -0.16 0.39 -0.14 -0.55 8.37 7.91 2jm5A14 LEU 18 HA -1.14 0.02 0.43 -0.75 4.35 2.89 2jm5A14 LEU 18 HB2 0.03 0.12 0.14 -0.04 1.64 1.90 2jm5A14 LEU 18 HB3 -0.33 0.15 0.25 -0.04 1.64 1.67 2jm5A14 LEU 18 HG -0.50 -0.01 -0.37 -0.04 1.64 0.72 2jm5A14 LEU 18 HD13 -0.37 -0.02 0.01 -0.04 0.93 0.51 2jm5A14 LEU 18 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.73 2jm5A14 LEU 19 H -0.55 0.59 -0.14 -0.55 8.37 7.73 2jm5A14 LEU 19 HA -0.38 -0.02 0.13 -0.75 4.35 3.33 2jm5A14 LEU 19 HB2 -1.18 0.14 0.10 -0.04 1.64 0.66 2jm5A14 LEU 19 HB3 -0.51 0.05 0.07 -0.04 1.64 1.20 2jm5A14 LEU 19 HG -0.16 0.00 -0.05 -0.04 1.64 1.39 2jm5A14 LEU 19 HD13 -0.15 -0.02 -0.00 -0.04 0.93 0.72 2jm5A14 LEU 19 HD23 -0.45 -0.01 -0.05 -0.04 0.89 0.33 2jm5A14 SER 20 H -0.25 0.55 -0.22 -0.55 8.46 7.99 2jm5A14 SER 20 HA -0.15 0.05 0.42 -0.75 4.49 4.05 2jm5A14 SER 20 HB2 -0.08 0.06 0.05 -0.04 3.95 3.94 2jm5A14 SER 20 HB3 -0.09 -0.07 0.10 -0.04 3.93 3.84 2jm5A14 HIS 21 H -0.17 0.35 -0.67 -0.55 8.41 7.38 2jm5A14 HIS 21 HA -0.02 0.11 0.80 -0.75 4.63 4.77 2jm5A14 HIS 21 HB2 -0.15 0.34 0.16 -0.04 3.26 3.57 2jm5A14 HIS 21 HB3 -0.41 -0.19 0.21 -0.04 3.20 2.77 2jm5A14 HIS 21 HD2 0.25 0.06 -0.00 -0.04 6.97 7.23 2jm5A14 HIS 21 HE1 0.30 -0.01 -0.01 -0.04 7.75 7.98 2jm5A14 ARG 22 H -0.10 0.26 0.16 -0.55 8.46 8.23 2jm5A14 ARG 22 HA -0.01 0.15 0.34 -0.75 4.34 4.06 2jm5A14 ARG 22 HB2 0.02 0.02 0.09 -0.04 1.90 1.99 2jm5A14 ARG 22 HB3 -0.01 0.09 0.11 -0.04 1.80 1.94 2jm5A14 ARG 22 HG2 0.04 -0.01 -0.11 -0.04 1.67 1.56 2jm5A14 ARG 22 HG3 0.01 0.06 0.01 -0.04 1.67 1.70 2jm5A14 ARG 22 HD2 -0.10 -0.19 0.16 -0.04 3.22 3.05 2jm5A14 ARG 22 HD3 -0.03 0.05 0.04 -0.04 3.22 3.23 2jm5A14 ASP 23 H 0.17 0.11 -0.24 -0.55 8.40 7.90 2jm5A14 ASP 23 HA 0.18 0.12 0.43 -0.75 4.63 4.61 2jm5A14 ASP 23 HB2 0.83 0.04 -0.02 -0.04 2.71 3.52 2jm5A14 ASP 23 HB3 0.44 0.00 0.08 -0.04 2.70 3.18 2jm5A14 GLY 24 H -0.16 0.35 -0.39 -0.55 8.43 7.68 2jm5A14 GLY 24 HA2 -0.79 0.05 0.62 -0.51 4.01 3.37 2jm5A14 GLY 24 HA3 -1.49 0.29 0.37 -0.51 4.01 2.67 2jm5A14 LEU 25 H -0.20 0.74 0.10 -0.55 8.37 8.47 2jm5A14 LEU 25 HA -0.03 -0.01 0.52 -0.75 4.35 4.07 2jm5A14 LEU 25 HB2 0.03 0.13 0.15 -0.04 1.64 1.91 2jm5A14 LEU 25 HB3 -0.02 0.05 0.15 -0.04 1.64 1.78 2jm5A14 LEU 25 HG 0.08 -0.10 -0.14 -0.04 1.64 1.44 2jm5A14 LEU 25 HD13 0.17 -0.01 -0.02 -0.04 0.93 1.04 2jm5A14 LEU 25 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.84 2jm5A14 GLU 26 H 0.02 0.49 -0.33 -0.55 8.60 8.24 2jm5A14 GLU 26 HA 0.07 0.02 0.39 -0.75 4.29 4.02 2jm5A14 GLU 26 HB2 0.07 0.06 0.12 -0.04 2.09 2.30 2jm5A14 GLU 26 HB3 0.11 0.05 0.18 -0.04 1.99 2.29 2jm5A14 GLU 26 HG2 0.11 -0.01 0.00 -0.04 2.34 2.41 2jm5A14 GLU 26 HG3 0.12 0.01 -0.20 -0.04 2.34 2.23 2jm5A14 ALA 27 H 0.12 0.39 -0.24 -0.55 8.40 8.13 2jm5A14 ALA 27 HA 0.29 0.03 0.36 -0.75 4.34 4.26 2jm5A14 ALA 27 HB3 0.56 0.02 0.11 -0.04 1.41 2.06 2jm5A14 PHE 28 H 0.09 0.79 -0.21 -0.55 8.34 8.46 2jm5A14 PHE 28 HA -0.27 0.01 0.36 -0.75 4.62 3.97 2jm5A14 PHE 28 HB2 -0.53 0.06 0.05 -0.04 3.15 2.70 2jm5A14 PHE 28 HB3 -0.11 0.07 0.11 -0.04 3.06 3.09 2jm5A14 PHE 28 HD2 -0.46 0.03 -0.09 -0.04 7.28 6.72 2jm5A14 PHE 28 HE2 0.08 -0.02 -0.17 -0.04 7.38 7.22 2jm5A14 PHE 28 HZ -0.02 -0.00 -0.06 -0.04 7.32 7.21 2jm5A14 THR 29 H 0.14 0.68 -0.17 -0.55 8.28 8.38 2jm5A14 THR 29 HA -0.04 -0.05 0.45 -0.75 4.39 3.99 2jm5A14 THR 29 HB 0.05 0.04 0.11 -0.04 4.32 4.47 2jm5A14 THR 29 HG23 0.04 0.03 0.05 -0.04 1.22 1.30 2jm5A14 ARG 30 H 0.10 0.53 -0.35 -0.55 8.46 8.19 2jm5A14 ARG 30 HA 0.01 0.00 0.37 -0.75 4.34 3.97 2jm5A14 ARG 30 HB2 0.19 0.18 0.17 -0.04 1.90 2.40 2jm5A14 ARG 30 HB3 0.09 -0.05 0.04 -0.04 1.80 1.84 2jm5A14 ARG 30 HG2 0.11 0.49 0.10 -0.04 1.67 2.33 2jm5A14 ARG 30 HG3 0.12 -0.04 -0.01 -0.04 1.67 1.69 2jm5A14 ARG 30 HD2 0.05 -0.01 0.01 -0.04 3.22 3.22 2jm5A14 ARG 30 HD3 0.03 -0.07 -0.01 -0.04 3.22 3.12 2jm5A14 PHE 31 H 0.23 0.45 -0.22 -0.55 8.34 8.25 2jm5A14 PHE 31 HA 0.00 0.04 0.56 -0.75 4.62 4.47 2jm5A14 PHE 31 HB2 0.23 -0.06 0.13 -0.04 3.15 3.41 2jm5A14 PHE 31 HB3 0.04 0.17 0.21 -0.04 3.06 3.44 2jm5A14 PHE 31 HD2 -0.30 -0.01 -0.03 -0.04 7.28 6.90 2jm5A14 PHE 31 HE2 -0.05 -0.02 -0.10 -0.04 7.38 7.18 2jm5A14 PHE 31 HZ 0.01 0.01 -0.07 -0.04 7.32 7.22 2jm5A14 LEU 32 H -0.18 0.69 -0.04 -0.55 8.37 8.29 2jm5A14 LEU 32 HA -0.51 0.03 0.24 -0.75 4.35 3.36 2jm5A14 LEU 32 HB2 -0.40 0.24 0.08 -0.04 1.64 1.51 2jm5A14 LEU 32 HB3 -0.17 0.06 0.09 -0.04 1.64 1.57 2jm5A14 LEU 32 HG -0.12 -0.14 -0.77 -0.04 1.64 0.56 2jm5A14 LEU 32 HD13 -0.15 0.01 -0.02 -0.04 0.93 0.73 2jm5A14 LEU 32 HD23 0.05 -0.03 -0.00 -0.04 0.89 0.86 2jm5A14 LYS 33 H -0.19 0.69 -0.32 -0.55 8.42 8.05 2jm5A14 LYS 33 HA -0.28 -0.12 0.53 -0.75 4.32 3.69 2jm5A14 LYS 33 HB2 -0.15 0.19 0.15 -0.04 1.87 2.02 2jm5A14 LYS 33 HB3 -0.23 -0.03 0.03 -0.04 1.79 1.52 2jm5A14 LYS 33 HG2 -0.13 -0.11 0.03 -0.04 1.46 1.21 2jm5A14 LYS 33 HG3 -0.11 0.28 0.06 -0.04 1.46 1.65 2jm5A14 LYS 33 HD2 -0.05 0.02 -0.07 -0.04 1.69 1.55 2jm5A14 LYS 33 HD3 -0.08 -0.02 -0.02 -0.04 1.68 1.52 2jm5A14 LYS 33 HE2 -0.03 -0.05 -0.17 -0.04 2.99 2.70 2jm5A14 LYS 33 HE3 -0.02 0.01 -0.07 -0.04 2.99 2.87 2jm5A14 THR 34 H -0.24 0.38 -0.19 -0.55 8.28 7.68 2jm5A14 THR 34 HA -0.23 0.05 0.29 -0.75 4.39 3.75 2jm5A14 THR 34 HB -0.07 0.03 0.16 -0.04 4.32 4.40 2jm5A14 THR 34 HG23 -0.13 0.02 0.13 -0.04 1.22 1.19 2jm5A14 GLU 35 H -0.34 0.30 -0.36 -0.55 8.60 7.66 2jm5A14 GLU 35 HA 0.04 0.25 1.00 -0.75 4.29 4.83 2jm5A14 GLU 35 HB2 -0.07 -0.00 0.14 -0.04 2.09 2.11 2jm5A14 GLU 35 HB3 -0.14 -0.02 -0.03 -0.04 1.99 1.76 2jm5A14 GLU 35 HG2 -0.72 0.15 -0.04 -0.04 2.34 1.69 2jm5A14 GLU 35 HG3 -0.30 -0.01 -0.17 -0.04 2.34 1.83 2jm5A14 PHE 36 H -0.29 0.38 -0.50 -0.55 8.34 7.38 2jm5A14 PHE 36 HA -0.09 -0.05 0.47 -0.75 4.62 4.20 2jm5A14 PHE 36 HB2 -0.06 0.12 -0.02 -0.04 3.15 3.14 2jm5A14 PHE 36 HB3 -0.06 -0.07 0.15 -0.04 3.06 3.04 2jm5A14 PHE 36 HD2 -0.05 -0.04 -0.12 -0.04 7.28 7.03 2jm5A14 PHE 36 HE2 -0.03 -0.01 0.01 -0.04 7.38 7.31 2jm5A14 PHE 36 HZ -0.03 -0.04 0.01 -0.04 7.32 7.22 2jm5A14 SER 37 H -0.13 0.54 0.22 -0.55 8.46 8.55 2jm5A14 SER 37 HA -0.02 0.12 0.44 -0.75 4.49 4.28 2jm5A14 SER 37 HB2 -0.05 -0.15 0.21 -0.04 3.95 3.92 2jm5A14 SER 37 HB3 -0.04 0.21 0.01 -0.04 3.93 4.06 2jm5A14 GLU 38 H -0.07 0.24 0.09 -0.55 8.60 8.31 2jm5A14 GLU 38 HA -0.08 0.07 0.18 -0.75 4.29 3.71 2jm5A14 GLU 38 HB2 -0.07 0.00 0.08 -0.04 2.09 2.06 2jm5A14 GLU 38 HB3 -0.12 0.06 -0.14 -0.04 1.99 1.74 2jm5A14 GLU 38 HG2 -0.08 -0.02 0.07 -0.04 2.34 2.27 2jm5A14 GLU 38 HG3 -0.04 0.03 -0.17 -0.04 2.34 2.11 2jm5A14 GLU 39 H -0.03 0.13 -0.45 -0.55 8.60 7.71 2jm5A14 GLU 39 HA 0.04 0.11 0.35 -0.75 4.29 4.03 2jm5A14 GLU 39 HB2 0.05 0.16 0.09 -0.04 2.09 2.35 2jm5A14 GLU 39 HB3 0.02 0.05 0.08 -0.04 1.99 2.09 2jm5A14 GLU 39 HG2 -0.01 0.13 -0.04 -0.04 2.34 2.38 2jm5A14 GLU 39 HG3 -0.01 -0.10 -0.09 -0.04 2.34 2.11 2jm5A14 ASN 40 H -0.05 0.27 -0.25 -0.55 8.53 7.94 2jm5A14 ASN 40 HA -0.14 0.11 0.43 -0.75 4.76 4.41 2jm5A14 ASN 40 HB2 -0.04 0.02 0.07 -0.04 2.88 2.90 2jm5A14 ASN 40 HB3 -0.09 -0.02 0.11 -0.04 2.79 2.75 2jm5A14 ASN 40 HD21 -0.00 -0.04 0.08 -0.04 7.03 7.02 2jm5A14 ASN 40 HD22 0.03 0.07 0.10 -0.04 7.74 7.89 2jm5A14 ILE 41 H -0.15 0.19 -0.10 -0.55 8.25 7.64 2jm5A14 ILE 41 HA -1.18 0.09 0.44 -0.75 4.18 2.78 2jm5A14 ILE 41 HB -0.01 -0.00 0.09 -0.04 1.89 1.93 2jm5A14 ILE 41 HG12 -0.50 -0.00 -0.01 -0.04 1.49 0.94 2jm5A14 ILE 41 HG13 -0.25 -0.02 0.04 -0.04 1.21 0.94 2jm5A14 ILE 41 HG23 -0.11 0.05 0.02 -0.04 0.93 0.85 2jm5A14 ILE 41 HD13 0.27 0.01 0.01 -0.04 0.88 1.13 2jm5A14 GLU 42 H -0.20 0.44 -0.14 -0.55 8.60 8.15 2jm5A14 GLU 42 HA -0.19 0.06 0.39 -0.75 4.29 3.79 2jm5A14 GLU 42 HB2 -0.03 0.16 0.07 -0.04 2.09 2.26 2jm5A14 GLU 42 HB3 0.03 0.02 -0.01 -0.04 1.99 1.99 2jm5A14 GLU 42 HG2 -0.02 0.03 -0.02 -0.04 2.34 2.30 2jm5A14 GLU 42 HG3 -0.02 -0.00 -0.00 -0.04 2.34 2.28 2jm5A14 PHE 43 H -0.16 0.17 -0.62 -0.55 8.34 7.17 2jm5A14 PHE 43 HA -1.06 0.08 0.51 -0.75 4.62 3.40 2jm5A14 PHE 43 HB2 -0.22 0.21 0.19 -0.04 3.15 3.29 2jm5A14 PHE 43 HB3 -0.35 0.33 0.29 -0.04 3.06 3.30 2jm5A14 PHE 43 HD2 -0.32 0.05 -0.02 -0.04 7.28 6.95 2jm5A14 PHE 43 HE2 -0.03 0.02 -0.29 -0.04 7.38 7.04 2jm5A14 PHE 43 HZ -0.02 -0.07 -0.15 -0.04 7.32 7.04 2jm5A14 TRP 44 H -0.47 0.49 -0.01 -0.55 7.97 7.44 2jm5A14 TRP 44 HA -0.48 0.09 0.65 -0.75 4.62 4.13 2jm5A14 TRP 44 HB2 -0.08 -0.02 0.09 -0.04 3.23 3.18 2jm5A14 TRP 44 HB3 -0.09 -0.06 0.08 -0.04 3.23 3.12 2jm5A14 TRP 44 HD1 0.20 -0.00 0.08 -0.04 7.22 7.46 2jm5A14 TRP 44 HE1 0.22 -0.04 -0.16 -0.04 10.20 10.17 2jm5A14 TRP 44 HE3 -0.05 -0.03 -0.61 -0.04 7.59 6.87 2jm5A14 TRP 44 HZ2 0.02 -0.03 -0.02 -0.04 7.44 7.36 2jm5A14 TRP 44 HZ3 -0.04 -0.01 -0.06 -0.04 7.13 6.98 2jm5A14 TRP 44 HH2 -0.08 0.01 -0.01 -0.04 7.19 7.07 2jm5A14 ILE 45 H -0.20 0.34 -0.45 -0.55 8.25 7.39 2jm5A14 ILE 45 HA 0.26 0.05 0.59 -0.75 4.18 4.33 2jm5A14 ILE 45 HB -0.11 0.02 0.16 -0.04 1.89 1.91 2jm5A14 ILE 45 HG12 0.26 -0.04 0.02 -0.04 1.49 1.69 2jm5A14 ILE 45 HG13 -0.04 0.15 0.02 -0.04 1.21 1.30 2jm5A14 ILE 45 HG23 0.02 0.00 -0.12 -0.04 0.93 0.79 2jm5A14 ILE 45 HD13 0.01 -0.02 -0.09 -0.04 0.88 0.74 2jm5A14 ALA 46 H -0.22 0.53 -0.24 -0.55 8.40 7.93 2jm5A14 ALA 46 HA -0.02 0.03 0.42 -0.75 4.34 4.02 2jm5A14 ALA 46 HB3 -0.31 0.07 0.14 -0.04 1.41 1.26 2jm5A14 CYS 47 H -0.25 0.35 -0.27 -0.55 8.50 7.77 2jm5A14 CYS 47 HA 0.01 0.04 0.38 -0.75 4.58 4.25 2jm5A14 CYS 47 HB2 -0.31 -0.01 0.05 -0.04 2.97 2.67 2jm5A14 CYS 47 HB3 -0.05 0.13 0.11 -0.04 2.97 3.13 2jm5A14 GLU 48 H 0.07 0.39 -0.35 -0.55 8.60 8.16 2jm5A14 GLU 48 HA 0.02 0.08 0.70 -0.75 4.29 4.33 2jm5A14 GLU 48 HB2 0.00 -0.03 0.06 -0.04 2.09 2.09 2jm5A14 GLU 48 HB3 0.03 0.00 0.07 -0.04 1.99 2.06 2jm5A14 GLU 48 HG2 0.14 -0.05 0.03 -0.04 2.34 2.42 2jm5A14 GLU 48 HG3 0.13 0.14 0.29 -0.04 2.34 2.85 2jm5A14 ASP 49 H 0.06 0.62 -0.07 -0.55 8.40 8.46 2jm5A14 ASP 49 HA 0.03 0.03 0.40 -0.75 4.63 4.33 2jm5A14 ASP 49 HB2 0.04 0.00 0.10 -0.04 2.71 2.81 2jm5A14 ASP 49 HB3 0.07 0.15 0.14 -0.04 2.70 3.01 2jm5A14 PHE 50 H 0.18 0.34 -0.42 -0.55 8.34 7.88 2jm5A14 PHE 50 HA 0.01 0.02 0.44 -0.75 4.62 4.33 2jm5A14 PHE 50 HB2 0.03 0.05 0.05 -0.04 3.15 3.23 2jm5A14 PHE 50 HB3 0.00 0.10 0.25 -0.04 3.06 3.38 2jm5A14 PHE 50 HD2 0.04 0.06 0.01 -0.04 7.28 7.35 2jm5A14 PHE 50 HE2 -0.02 0.04 0.08 -0.04 7.38 7.44 2jm5A14 PHE 50 HZ -0.09 0.04 -0.09 -0.04 7.32 7.14 2jm5A14 LYS 51 H 0.08 0.64 0.02 -0.55 8.42 8.61 2jm5A14 LYS 51 HA -0.35 -0.01 0.40 -0.75 4.32 3.61 2jm5A14 LYS 51 HB2 -0.25 -0.12 0.11 -0.04 1.87 1.57 2jm5A14 LYS 51 HB3 -0.15 0.13 0.18 -0.04 1.79 1.91 2jm5A14 LYS 51 HG2 -0.03 0.09 0.28 -0.04 1.46 1.76 2jm5A14 LYS 51 HG3 -0.09 0.03 -0.16 -0.04 1.46 1.21 2jm5A14 LYS 51 HD2 -0.17 -0.06 -0.04 -0.04 1.69 1.38 2jm5A14 LYS 51 HD3 -0.15 -0.04 -0.04 -0.04 1.68 1.41 2jm5A14 LYS 51 HE2 -0.04 -0.04 0.02 -0.04 2.99 2.89 2jm5A14 LYS 51 HE3 -0.06 0.02 -0.02 -0.04 2.99 2.89 2jm5A14 LYS 52 H -0.06 0.31 -0.59 -0.55 8.42 7.53 2jm5A14 LYS 52 HA -0.07 0.09 0.69 -0.75 4.32 4.27 2jm5A14 LYS 52 HB2 -0.03 -0.09 0.12 -0.04 1.87 1.82 2jm5A14 LYS 52 HB3 -0.03 0.01 0.06 -0.04 1.79 1.79 2jm5A14 LYS 52 HG2 -0.01 0.14 0.09 -0.04 1.46 1.63 2jm5A14 LYS 52 HG3 -0.02 -0.05 -0.16 -0.04 1.46 1.19 2jm5A14 LYS 52 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 2jm5A14 LYS 52 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.55 2jm5A14 LYS 52 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 2jm5A14 LYS 52 HE3 0.01 0.08 -0.59 -0.04 2.99 2.44 2jm5A14 SER 53 H -0.15 0.41 -0.45 -0.55 8.46 7.72 2jm5A14 SER 53 HA -0.06 0.05 0.74 -0.75 4.49 4.47 2jm5A14 SER 53 HB2 -0.20 0.16 0.15 -0.04 3.95 4.01 2jm5A14 SER 53 HB3 -0.07 -0.20 0.09 -0.04 3.93 3.70 2jm5A14 LYS 54 H -0.06 0.13 0.13 -0.55 8.42 8.07 2jm5A14 LYS 54 HA -0.09 0.29 0.85 -0.75 4.32 4.61 2jm5A14 LYS 54 HB2 -0.04 -0.03 0.17 -0.04 1.87 1.93 2jm5A14 LYS 54 HB3 -0.05 0.10 -0.07 -0.04 1.79 1.72 2jm5A14 LYS 54 HG2 -0.03 0.02 0.03 -0.04 1.46 1.44 2jm5A14 LYS 54 HG3 -0.04 -0.00 0.08 -0.04 1.46 1.46 2jm5A14 LYS 54 HD2 -0.03 -0.03 -0.28 -0.04 1.69 1.32 2jm5A14 LYS 54 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.62 2jm5A14 LYS 54 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.89 2jm5A14 LYS 54 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 2jm5A14 GLY 55 H -0.07 0.13 -0.25 -0.55 8.43 7.69 2jm5A14 GLY 55 HA2 -0.02 0.29 0.94 -0.51 4.01 4.71 2jm5A14 GLY 55 HA3 -0.02 -0.03 0.35 -0.51 4.01 3.80 2jm5A14 PRO 56 HA -0.03 0.13 0.33 -0.51 4.44 4.37 2jm5A14 PRO 56 HB2 0.05 0.03 0.05 -0.04 2.28 2.36 2jm5A14 PRO 56 HB3 0.02 0.08 0.10 -0.04 2.02 2.18 2jm5A14 PRO 56 HG2 0.00 0.06 0.11 -0.04 2.03 2.15 2jm5A14 PRO 56 HG3 -0.02 0.10 0.06 -0.04 2.03 2.13 2jm5A14 PRO 56 HD2 0.00 0.04 0.26 -0.04 3.68 3.93 2jm5A14 PRO 56 HD3 -0.02 0.45 0.34 -0.04 3.65 4.38 2jm5A14 GLN 57 H 0.04 0.13 -0.15 -0.55 8.47 7.95 2jm5A14 GLN 57 HA 0.21 0.19 0.57 -0.75 4.36 4.57 2jm5A14 GLN 57 HB2 0.02 -0.02 0.07 -0.04 2.15 2.18 2jm5A14 GLN 57 HB3 0.00 0.05 0.05 -0.04 2.02 2.08 2jm5A14 GLN 57 HG2 0.01 -0.04 0.04 -0.04 2.40 2.37 2jm5A14 GLN 57 HG3 -0.02 0.05 0.03 -0.04 2.39 2.41 2jm5A14 GLN 57 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.88 2jm5A14 GLN 57 HE22 -0.10 0.05 -0.02 -0.04 7.69 7.58 2jm5A14 GLN 58 H 0.04 -0.01 -0.29 -0.55 8.47 7.66 2jm5A14 GLN 58 HA 0.06 0.05 0.36 -0.75 4.36 4.07 2jm5A14 GLN 58 HB2 0.01 -0.04 0.10 -0.04 2.15 2.19 2jm5A14 GLN 58 HB3 -0.02 0.28 0.17 -0.04 2.02 2.42 2jm5A14 GLN 58 HG2 -0.02 -0.05 0.02 -0.04 2.40 2.31 2jm5A14 GLN 58 HG3 0.00 0.07 -0.19 -0.04 2.39 2.23 2jm5A14 GLN 58 HE21 0.02 0.03 0.01 -0.04 6.97 6.99 2jm5A14 GLN 58 HE22 0.04 0.01 -0.00 -0.04 7.69 7.70 2jm5A14 ILE 59 H 0.01 0.38 -0.39 -0.55 8.25 7.70 2jm5A14 ILE 59 HA -0.04 0.03 0.27 -0.75 4.18 3.68 2jm5A14 ILE 59 HB -0.09 0.25 0.09 -0.04 1.89 2.11 2jm5A14 ILE 59 HG12 -0.10 0.12 0.05 -0.04 1.49 1.52 2jm5A14 ILE 59 HG13 -0.16 -0.07 -0.09 -0.04 1.21 0.85 2jm5A14 ILE 59 HG23 -0.07 -0.01 -0.36 -0.04 0.93 0.44 2jm5A14 ILE 59 HD13 -0.41 -0.02 -0.16 -0.04 0.88 0.25 2jm5A14 HIS 60 H 0.18 0.32 -0.25 -0.55 8.41 8.11 2jm5A14 HIS 60 HA 0.06 0.08 0.38 -0.75 4.63 4.40 2jm5A14 HIS 60 HB2 0.03 0.12 0.23 -0.04 3.26 3.61 2jm5A14 HIS 60 HB3 0.03 -0.01 0.04 -0.04 3.20 3.21 2jm5A14 HIS 60 HD2 -0.00 0.08 0.09 -0.04 6.97 7.09 2jm5A14 HIS 60 HE1 -0.01 -0.07 -0.00 -0.04 7.75 7.62 2jm5A14 LEU 61 H 0.18 0.43 -0.12 -0.55 8.37 8.31 2jm5A14 LEU 61 HA 0.12 0.08 0.41 -0.75 4.35 4.20 2jm5A14 LEU 61 HB2 0.08 -0.02 0.04 -0.04 1.64 1.71 2jm5A14 LEU 61 HB3 0.08 0.00 0.07 -0.04 1.64 1.75 2jm5A14 LEU 61 HG 0.11 0.15 0.18 -0.04 1.64 2.05 2jm5A14 LEU 61 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.88 2jm5A14 LEU 61 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 2jm5A14 LYS 62 H 0.20 0.63 -0.10 -0.55 8.42 8.60 2jm5A14 LYS 62 HA 0.16 0.02 0.52 -0.75 4.32 4.27 2jm5A14 LYS 62 HB2 0.45 0.13 0.12 -0.04 1.87 2.53 2jm5A14 LYS 62 HB3 0.51 -0.06 -0.00 -0.04 1.79 2.19 2jm5A14 LYS 62 HG2 0.14 0.01 0.06 -0.04 1.46 1.63 2jm5A14 LYS 62 HG3 0.16 -0.01 -0.02 -0.04 1.46 1.55 2jm5A14 LYS 62 HD2 0.16 0.00 -0.01 -0.04 1.69 1.81 2jm5A14 LYS 62 HD3 0.13 -0.03 0.01 -0.04 1.68 1.75 2jm5A14 LYS 62 HE2 0.08 0.01 -0.02 -0.04 2.99 3.02 2jm5A14 LYS 62 HE3 0.08 -0.01 -0.03 -0.04 2.99 2.99 2jm5A14 ALA 63 H 0.33 0.82 -0.07 -0.55 8.40 8.93 2jm5A14 ALA 63 HA -0.01 -0.05 0.42 -0.75 4.34 3.94 2jm5A14 ALA 63 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 2jm5A14 LYS 64 H 0.13 0.60 -0.12 -0.55 8.42 8.47 2jm5A14 LYS 64 HA 0.19 -0.00 0.35 -0.75 4.32 4.11 2jm5A14 LYS 64 HB2 0.10 0.17 0.15 -0.04 1.87 2.25 2jm5A14 LYS 64 HB3 0.12 0.06 0.10 -0.04 1.79 2.03 2jm5A14 LYS 64 HG2 0.10 -0.01 -0.01 -0.04 1.46 1.49 2jm5A14 LYS 64 HG3 0.16 -0.05 -0.05 -0.04 1.46 1.48 2jm5A14 LYS 64 HD2 0.11 -0.05 0.03 -0.04 1.69 1.74 2jm5A14 LYS 64 HD3 0.03 0.06 -0.04 -0.04 1.68 1.70 2jm5A14 LYS 64 HE2 0.27 -0.04 -0.01 -0.04 2.99 3.16 2jm5A14 LYS 64 HE3 0.09 0.01 -0.04 -0.04 2.99 3.01 2jm5A14 ALA 65 H 0.14 0.45 -0.40 -0.55 8.40 8.03 2jm5A14 ALA 65 HA 0.08 0.02 0.42 -0.75 4.34 4.11 2jm5A14 ALA 65 HB3 0.08 0.05 0.12 -0.04 1.41 1.62 2jm5A14 ILE 66 H 0.09 0.71 -0.01 -0.55 8.25 8.50 2jm5A14 ILE 66 HA 0.25 0.02 0.35 -0.75 4.18 4.04 2jm5A14 ILE 66 HB -0.29 0.09 0.12 -0.04 1.89 1.77 2jm5A14 ILE 66 HG12 0.04 -0.05 -0.01 -0.04 1.49 1.42 2jm5A14 ILE 66 HG13 0.01 0.26 0.09 -0.04 1.21 1.52 2jm5A14 ILE 66 HG23 -0.82 -0.03 -0.09 -0.04 0.93 -0.06 2jm5A14 ILE 66 HD13 -0.24 -0.04 -0.22 -0.04 0.88 0.35 2jm5A14 TYR 67 H 0.29 0.76 -0.23 -0.55 8.29 8.56 2jm5A14 TYR 67 HA 0.15 -0.09 0.45 -0.75 4.56 4.31 2jm5A14 TYR 67 HB2 0.28 0.04 0.04 -0.04 3.06 3.38 2jm5A14 TYR 67 HB3 0.12 0.22 0.20 -0.04 2.98 3.48 2jm5A14 TYR 67 HD2 0.14 -0.00 -0.05 -0.04 7.15 7.19 2jm5A14 TYR 67 HE2 0.05 -0.01 -0.17 -0.04 6.85 6.68 2jm5A14 GLU 68 H 0.13 0.71 -0.07 -0.55 8.60 8.82 2jm5A14 GLU 68 HA -0.28 -0.03 0.21 -0.75 4.29 3.43 2jm5A14 GLU 68 HB2 0.02 0.10 0.10 -0.04 2.09 2.26 2jm5A14 GLU 68 HB3 -0.05 -0.03 0.06 -0.04 1.99 1.93 2jm5A14 GLU 68 HG2 -0.01 -0.07 -0.01 -0.04 2.34 2.21 2jm5A14 GLU 68 HG3 0.22 0.18 0.09 -0.04 2.34 2.79 2jm5A14 LYS 69 H -0.04 0.37 -0.46 -0.55 8.42 7.74 2jm5A14 LYS 69 HA -0.22 0.13 0.77 -0.75 4.32 4.25 2jm5A14 LYS 69 HB2 -0.16 0.00 0.02 -0.04 1.87 1.69 2jm5A14 LYS 69 HB3 -0.23 0.01 0.05 -0.04 1.79 1.59 2jm5A14 LYS 69 HG2 -1.34 -0.02 -0.09 -0.04 1.46 -0.03 2jm5A14 LYS 69 HG3 -0.40 -0.02 0.07 -0.04 1.46 1.07 2jm5A14 LYS 69 HD2 -0.15 -0.00 -0.04 -0.04 1.69 1.46 2jm5A14 LYS 69 HD3 -0.15 -0.01 -0.07 -0.04 1.68 1.41 2jm5A14 LYS 69 HE2 -0.39 -0.02 -0.05 -0.04 2.99 2.49 2jm5A14 LYS 69 HE3 -0.22 -0.00 -0.03 -0.04 2.99 2.70 2jm5A14 PHE 70 H 0.02 0.27 -0.19 -0.55 8.34 7.89 2jm5A14 PHE 70 HA -0.02 0.15 0.85 -0.75 4.62 4.85 2jm5A14 PHE 70 HB2 0.03 0.14 0.14 -0.04 3.15 3.43 2jm5A14 PHE 70 HB3 0.34 -0.10 -0.08 -0.04 3.06 3.17 2jm5A14 PHE 70 HD2 -0.00 0.05 0.03 -0.04 7.28 7.32 2jm5A14 PHE 70 HE2 -0.03 -0.02 -0.06 -0.04 7.38 7.23 2jm5A14 PHE 70 HZ -0.03 -0.01 -0.06 -0.04 7.32 7.18 2jm5A14 ILE 71 H 0.14 0.36 0.32 -0.55 8.25 8.51 2jm5A14 ILE 71 HA 0.11 -0.02 0.32 -0.75 4.18 3.85 2jm5A14 ILE 71 HB 0.23 0.05 0.17 -0.04 1.89 2.30 2jm5A14 ILE 71 HG12 0.07 0.07 -0.01 -0.04 1.49 1.58 2jm5A14 ILE 71 HG13 0.40 -0.03 -0.04 -0.04 1.21 1.51 2jm5A14 ILE 71 HG23 0.30 -0.03 -0.00 -0.04 0.93 1.15 2jm5A14 ILE 71 HD13 0.35 -0.02 -0.09 -0.04 0.88 1.08 2jm5A14 GLN 72 H -0.16 0.31 -0.29 -0.55 8.47 7.79 2jm5A14 GLN 72 HA -0.21 -0.01 0.43 -0.75 4.36 3.81 2jm5A14 GLN 72 HB2 -0.30 -0.01 -0.03 -0.04 2.15 1.78 2jm5A14 GLN 72 HB3 -0.14 0.07 -0.29 -0.04 2.02 1.63 2jm5A14 GLN 72 HG2 -0.10 0.16 -0.25 -0.04 2.40 2.16 2jm5A14 GLN 72 HG3 -0.09 -0.25 -0.27 -0.04 2.39 1.74 2jm5A14 GLN 72 HE21 -0.11 0.07 -0.05 -0.04 6.97 6.84 2jm5A14 GLN 72 HE22 -0.07 -0.01 -0.04 -0.04 7.69 7.53 2jm5A14 THR 73 H -0.04 0.06 0.12 -0.55 8.28 7.87 2jm5A14 THR 73 HA -0.01 0.22 0.74 -0.75 4.39 4.58 2jm5A14 THR 73 HB 0.03 -0.06 0.16 -0.04 4.32 4.42 2jm5A14 THR 73 HG23 0.03 0.01 -0.01 -0.04 1.22 1.20 2jm5A14 ASP 74 H -0.02 -0.02 0.01 -0.55 8.40 7.82 2jm5A14 ASP 74 HA -0.03 0.22 0.53 -0.75 4.63 4.60 2jm5A14 ASP 74 HB2 -0.02 0.05 0.14 -0.04 2.71 2.84 2jm5A14 ASP 74 HB3 -0.01 -0.07 0.08 -0.04 2.70 2.66 2jm5A14 ALA 75 H -0.05 0.39 -1.28 -0.55 8.40 6.91 2jm5A14 ALA 75 HA -0.09 0.11 0.14 -0.75 4.34 3.75 2jm5A14 ALA 75 HB3 -0.11 0.04 -0.40 -0.04 1.41 0.90 2jm5A14 PRO 76 HA -0.07 0.05 0.51 -0.51 4.44 4.42 2jm5A14 PRO 76 HB2 -0.12 -0.01 -0.03 -0.04 2.28 2.07 2jm5A14 PRO 76 HB3 -0.09 -0.02 0.12 -0.04 2.02 1.99 2jm5A14 PRO 76 HG2 -0.26 0.14 0.18 -0.04 2.03 2.05 2jm5A14 PRO 76 HG3 -0.17 -0.03 0.11 -0.04 2.03 1.91 2jm5A14 PRO 76 HD2 -0.16 0.20 0.30 -0.04 3.68 3.98 2jm5A14 PRO 76 HD3 -0.10 0.10 0.15 -0.04 3.65 3.75 2jm5A14 LYS 77 H -0.13 0.15 -0.41 -0.55 8.42 7.47 2jm5A14 LYS 77 HA -0.05 0.19 0.66 -0.75 4.32 4.37 2jm5A14 LYS 77 HB2 -0.09 0.01 0.19 -0.04 1.87 1.94 2jm5A14 LYS 77 HB3 -0.03 -0.02 0.15 -0.04 1.79 1.85 2jm5A14 LYS 77 HG2 -0.04 0.10 0.01 -0.04 1.46 1.48 2jm5A14 LYS 77 HG3 -0.09 -0.03 -0.26 -0.04 1.46 1.03 2jm5A14 LYS 77 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 2jm5A14 LYS 77 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 2jm5A14 LYS 77 HE2 -0.00 0.07 0.04 -0.04 2.99 3.05 2jm5A14 LYS 77 HE3 0.03 -0.11 -0.02 -0.04 2.99 2.85 2jm5A14 GLU 78 H -0.05 0.27 0.24 -0.55 8.60 8.52 2jm5A14 GLU 78 HA -0.04 0.27 0.42 -0.75 4.29 4.19 2jm5A14 GLU 78 HB2 -0.03 0.38 0.07 -0.04 2.09 2.46 2jm5A14 GLU 78 HB3 -0.03 -0.15 -0.23 -0.04 1.99 1.54 2jm5A14 GLU 78 HG2 -0.03 -0.12 0.15 -0.04 2.34 2.30 2jm5A14 GLU 78 HG3 -0.02 0.15 0.26 -0.04 2.34 2.69 2jm5A14 VAL 79 H -0.06 0.33 0.20 -0.55 8.24 8.16 2jm5A14 VAL 79 HA -0.17 0.05 0.74 -0.75 4.13 4.00 2jm5A14 VAL 79 HB -0.27 0.03 -0.05 -0.04 2.12 1.79 2jm5A14 VAL 79 HG13 -1.07 -0.03 -0.28 -0.04 0.97 -0.45 2jm5A14 VAL 79 HG23 -0.17 0.06 -0.23 -0.04 0.95 0.57 2jm5A14 ASN 80 H -0.15 0.12 0.01 -0.55 8.53 7.96 2jm5A14 ASN 80 HA -0.05 0.18 0.74 -0.75 4.76 4.88 2jm5A14 ASN 80 HB2 -0.06 -0.07 0.20 -0.04 2.88 2.91 2jm5A14 ASN 80 HB3 -0.02 0.01 0.12 -0.04 2.79 2.86 2jm5A14 ASN 80 HD21 -0.05 -0.10 0.03 -0.04 7.03 6.87 2jm5A14 ASN 80 HD22 -0.02 0.09 -0.00 -0.04 7.74 7.76 2jm5A14 LEU 81 H -0.05 0.64 0.05 -0.55 8.37 8.46 2jm5A14 LEU 81 HA -0.00 0.11 0.79 -0.75 4.35 4.49 2jm5A14 LEU 81 HB2 -0.15 -0.00 -0.17 -0.04 1.64 1.28 2jm5A14 LEU 81 HB3 -0.05 0.14 -0.06 -0.04 1.64 1.63 2jm5A14 LEU 81 HG 0.05 0.11 0.05 -0.04 1.64 1.80 2jm5A14 LEU 81 HD13 0.11 -0.02 0.10 -0.04 0.93 1.08 2jm5A14 LEU 81 HD23 0.10 0.00 -0.08 -0.04 0.89 0.87 2jm5A14 ASP 82 H 0.06 0.07 0.14 -0.55 8.40 8.13 2jm5A14 ASP 82 HA 0.10 0.24 0.65 -0.75 4.63 4.86 2jm5A14 ASP 82 HB2 0.12 -0.01 0.16 -0.04 2.71 2.94 2jm5A14 ASP 82 HB3 0.08 0.12 0.11 -0.04 2.70 2.98 2jm5A14 PHE 83 H 0.23 0.21 0.20 -0.55 8.34 8.43 2jm5A14 PHE 83 HA 0.05 0.20 0.44 -0.75 4.62 4.55 2jm5A14 PHE 83 HB2 0.04 0.09 0.14 -0.04 3.15 3.38 2jm5A14 PHE 83 HB3 0.06 -0.01 0.13 -0.04 3.06 3.20 2jm5A14 PHE 83 HD2 0.05 0.01 -0.04 -0.04 7.28 7.27 2jm5A14 PHE 83 HE2 0.04 0.03 -0.01 -0.04 7.38 7.40 2jm5A14 PHE 83 HZ 0.04 0.04 -0.01 -0.04 7.32 7.36 2jm5A14 HIS 84 H 0.22 0.06 -0.09 -0.55 8.41 8.05 2jm5A14 HIS 84 HA -0.07 0.16 0.36 -0.75 4.63 4.33 2jm5A14 HIS 84 HB2 0.08 0.06 0.08 -0.04 3.26 3.44 2jm5A14 HIS 84 HB3 0.05 -0.04 0.08 -0.04 3.20 3.25 2jm5A14 HIS 84 HD2 0.03 -0.01 -0.08 -0.04 6.97 6.87 2jm5A14 HIS 84 HE1 0.01 0.04 -0.01 -0.04 7.75 7.75 2jm5A14 THR 85 H 0.02 0.04 -0.24 -0.55 8.28 7.55 2jm5A14 THR 85 HA -0.18 0.11 0.52 -0.75 4.39 4.09 2jm5A14 THR 85 HB 0.04 0.07 0.04 -0.04 4.32 4.43 2jm5A14 THR 85 HG23 0.07 0.01 -0.21 -0.04 1.22 1.05 2jm5A14 LYS 86 H -0.04 0.37 -0.18 -0.55 8.42 8.01 2jm5A14 LYS 86 HA 0.06 0.03 0.44 -0.75 4.32 4.09 2jm5A14 LYS 86 HB2 0.02 0.16 0.09 -0.04 1.87 2.10 2jm5A14 LYS 86 HB3 0.03 0.00 0.08 -0.04 1.79 1.86 2jm5A14 LYS 86 HG2 -0.09 -0.03 0.20 -0.04 1.46 1.50 2jm5A14 LYS 86 HG3 -0.36 0.03 -0.02 -0.04 1.46 1.07 2jm5A14 LYS 86 HD2 0.29 -0.08 -0.00 -0.04 1.69 1.85 2jm5A14 LYS 86 HD3 0.06 0.07 -0.01 -0.04 1.68 1.76 2jm5A14 LYS 86 HE2 0.04 0.03 -0.05 -0.04 2.99 2.97 2jm5A14 LYS 86 HE3 0.10 -0.02 -0.26 -0.04 2.99 2.77 2jm5A14 GLU 87 H -0.35 0.55 -0.25 -0.55 8.60 8.01 2jm5A14 GLU 87 HA -0.28 0.03 0.36 -0.75 4.29 3.65 2jm5A14 GLU 87 HB2 -0.64 0.04 0.11 -0.04 2.09 1.56 2jm5A14 GLU 87 HB3 -0.23 0.14 0.25 -0.04 1.99 2.12 2jm5A14 GLU 87 HG2 -0.06 0.01 -0.24 -0.04 2.34 2.01 2jm5A14 GLU 87 HG3 -0.08 -0.01 -0.01 -0.04 2.34 2.20 2jm5A14 VAL 88 H -0.22 0.50 -0.15 -0.55 8.24 7.82 2jm5A14 VAL 88 HA -0.09 0.02 0.36 -0.75 4.13 3.67 2jm5A14 VAL 88 HB -0.14 0.09 0.19 -0.04 2.12 2.22 2jm5A14 VAL 88 HG13 -0.08 -0.01 -0.04 -0.04 0.97 0.80 2jm5A14 VAL 88 HG23 -0.33 0.08 0.10 -0.04 0.95 0.75 2jm5A14 ILE 89 H -0.04 0.48 -0.21 -0.55 8.25 7.93 2jm5A14 ILE 89 HA -0.08 0.03 0.31 -0.75 4.18 3.69 2jm5A14 ILE 89 HB 0.20 0.12 0.13 -0.04 1.89 2.30 2jm5A14 ILE 89 HG12 0.04 0.09 0.07 -0.04 1.49 1.65 2jm5A14 ILE 89 HG13 0.05 0.30 0.12 -0.04 1.21 1.63 2jm5A14 ILE 89 HG23 0.20 -0.01 -0.07 -0.04 0.93 1.01 2jm5A14 ILE 89 HD13 0.36 -0.06 -0.04 -0.04 0.88 1.10 2jm5A14 THR 90 H 0.04 0.76 -0.07 -0.55 8.28 8.46 2jm5A14 THR 90 HA 0.13 -0.00 0.33 -0.75 4.39 4.09 2jm5A14 THR 90 HB 0.14 -0.06 0.07 -0.04 4.32 4.43 2jm5A14 THR 90 HG23 0.18 0.05 -0.04 -0.04 1.22 1.37 2jm5A14 ASN 91 H -0.05 0.30 -0.56 -0.55 8.53 7.68 2jm5A14 ASN 91 HA -0.03 0.14 0.84 -0.75 4.76 4.96 2jm5A14 ASN 91 HB2 -0.04 0.06 0.15 -0.04 2.88 3.02 2jm5A14 ASN 91 HB3 -0.02 -0.06 0.05 -0.04 2.79 2.72 2jm5A14 ASN 91 HD21 -0.02 -0.06 -0.08 -0.04 7.03 6.83 2jm5A14 ASN 91 HD22 -0.00 -0.09 -0.08 -0.04 7.74 7.53 2jm5A14 SER 92 H -0.09 0.70 0.19 -0.55 8.46 8.72 2jm5A14 SER 92 HA -0.07 0.11 0.49 -0.75 4.49 4.27 2jm5A14 SER 92 HB2 -0.06 -0.03 0.08 -0.04 3.95 3.90 2jm5A14 SER 92 HB3 -0.09 0.04 0.06 -0.04 3.93 3.90 2jm5A14 ILE 93 H -0.19 0.33 -0.38 -0.55 8.25 7.46 2jm5A14 ILE 93 HA -0.25 0.01 0.30 -0.75 4.18 3.48 2jm5A14 ILE 93 HB -0.63 0.25 0.06 -0.04 1.89 1.54 2jm5A14 ILE 93 HG12 -0.70 -0.03 -0.09 -0.04 1.49 0.63 2jm5A14 ILE 93 HG13 -0.22 0.00 -0.10 -0.04 1.21 0.86 2jm5A14 ILE 93 HG23 -0.51 0.00 -0.17 -0.04 0.93 0.22 2jm5A14 ILE 93 HD13 -0.13 -0.04 -0.15 -0.04 0.88 0.52 2jm5A14 THR 94 H -0.12 0.16 -0.40 -0.55 8.28 7.37 2jm5A14 THR 94 HA -0.02 0.04 0.41 -0.75 4.39 4.07 2jm5A14 THR 94 HB -0.04 0.02 0.07 -0.04 4.32 4.33 2jm5A14 THR 94 HG23 -0.04 0.01 -0.02 -0.04 1.22 1.13 2jm5A14 GLN 95 H -0.09 0.40 -0.58 -0.55 8.47 7.65 2jm5A14 GLN 95 HA -0.06 0.20 0.88 -0.75 4.36 4.62 2jm5A14 GLN 95 HB2 -0.05 -0.02 0.14 -0.04 2.15 2.18 2jm5A14 GLN 95 HB3 -0.04 -0.04 0.07 -0.04 2.02 1.97 2jm5A14 GLN 95 HG2 0.02 0.09 -0.11 -0.04 2.40 2.36 2jm5A14 GLN 95 HG3 -0.01 -0.08 -0.34 -0.04 2.39 1.92 2jm5A14 GLN 95 HE21 0.01 0.03 -0.04 -0.04 6.97 6.93 2jm5A14 GLN 95 HE22 -0.00 -0.04 -0.02 -0.04 7.69 7.59 2jm5A14 PRO 96 HA -0.18 0.01 0.59 -0.51 4.44 4.35 2jm5A14 PRO 96 HB2 -0.04 0.03 -0.05 -0.04 2.28 2.17 2jm5A14 PRO 96 HB3 -0.21 0.04 0.08 -0.04 2.02 1.88 2jm5A14 PRO 96 HG2 -0.32 -0.08 -0.10 -0.04 2.03 1.49 2jm5A14 PRO 96 HG3 -0.10 0.11 0.06 -0.04 2.03 2.05 2jm5A14 PRO 96 HD2 -0.37 0.06 0.07 -0.04 3.68 3.40 2jm5A14 PRO 96 HD3 -0.12 0.41 -0.37 -0.04 3.65 3.53 2jm5A14 THR 97 H -0.09 0.05 0.15 -0.55 8.28 7.84 2jm5A14 THR 97 HA -0.08 0.28 0.79 -0.75 4.39 4.62 2jm5A14 THR 97 HB -0.02 -0.16 0.15 -0.04 4.32 4.25 2jm5A14 THR 97 HG23 -0.05 0.06 -0.09 -0.04 1.22 1.10 2jm5A14 LEU 98 H -0.07 0.20 0.13 -0.55 8.37 8.08 2jm5A14 LEU 98 HA -0.30 0.17 0.43 -0.75 4.35 3.90 2jm5A14 LEU 98 HB2 -0.12 -0.07 0.16 -0.04 1.64 1.58 2jm5A14 LEU 98 HB3 -0.31 0.02 0.03 -0.04 1.64 1.34 2jm5A14 LEU 98 HG -0.30 0.09 0.17 -0.04 1.64 1.56 2jm5A14 LEU 98 HD13 -0.21 0.00 0.00 -0.04 0.93 0.69 2jm5A14 LEU 98 HD23 -0.13 0.01 0.07 -0.04 0.89 0.80 2jm5A14 HIS 99 H 0.06 0.08 -0.21 -0.55 8.41 7.79 2jm5A14 HIS 99 HA 0.08 0.26 0.86 -0.75 4.63 5.07 2jm5A14 HIS 99 HB2 -0.02 0.04 0.10 -0.04 3.26 3.34 2jm5A14 HIS 99 HB3 -0.01 -0.10 0.22 -0.04 3.20 3.27 2jm5A14 HIS 99 HD2 -0.03 0.00 -0.03 -0.04 6.97 6.87 2jm5A14 HIS 99 HE1 -0.06 0.03 -0.04 -0.04 7.75 7.64 2jm5A14 SER 100 H 0.05 0.55 -0.55 -0.55 8.46 7.97 2jm5A14 SER 100 HA -0.18 0.07 0.32 -0.75 4.49 3.94 2jm5A14 SER 100 HB2 -0.78 0.06 0.04 -0.04 3.95 3.23 2jm5A14 SER 100 HB3 -0.24 -0.23 0.24 -0.04 3.93 3.66 2jm5A14 PHE 101 H -0.03 0.13 -0.57 -0.55 8.34 7.32 2jm5A14 PHE 101 HA 0.00 0.24 0.81 -0.75 4.62 4.92 2jm5A14 PHE 101 HB2 -0.14 0.04 -0.03 -0.04 3.15 2.98 2jm5A14 PHE 101 HB3 -0.07 -0.05 0.08 -0.04 3.06 2.99 2jm5A14 PHE 101 HD2 -0.18 0.01 -0.08 -0.04 7.28 6.99 2jm5A14 PHE 101 HE2 -0.45 0.04 -0.07 -0.04 7.38 6.86 2jm5A14 PHE 101 HZ -0.14 0.34 0.11 -0.04 7.32 7.58 2jm5A14 ASP 102 H 0.08 0.64 -0.24 -0.55 8.40 8.33 2jm5A14 ASP 102 HA 0.15 0.06 0.23 -0.75 4.63 4.31 2jm5A14 ASP 102 HB2 -0.02 0.01 0.08 -0.04 2.71 2.73 2jm5A14 ASP 102 HB3 0.13 0.10 0.21 -0.04 2.70 3.10 2jm5A14 ALA 103 H 0.06 0.22 -0.17 -0.55 8.40 7.96 2jm5A14 ALA 103 HA 0.05 0.11 0.35 -0.75 4.34 4.10 2jm5A14 ALA 103 HB3 0.03 0.03 0.06 -0.04 1.41 1.50 2jm5A14 ALA 104 H 0.16 0.21 -0.42 -0.55 8.40 7.80 2jm5A14 ALA 104 HA 0.19 0.01 0.37 -0.75 4.34 4.15 2jm5A14 ALA 104 HB3 0.34 0.06 0.04 -0.04 1.41 1.80 2jm5A14 GLN 105 H 0.20 0.49 -0.14 -0.55 8.47 8.47 2jm5A14 GLN 105 HA 0.51 0.06 0.39 -0.75 4.36 4.56 2jm5A14 GLN 105 HB2 0.07 0.08 0.04 -0.04 2.15 2.30 2jm5A14 GLN 105 HB3 0.16 -0.02 0.05 -0.04 2.02 2.18 2jm5A14 GLN 105 HG2 0.11 0.10 -0.21 -0.04 2.40 2.36 2jm5A14 GLN 105 HG3 0.05 0.03 -0.05 -0.04 2.39 2.38 2jm5A14 GLN 105 HE21 0.12 0.36 0.05 -0.04 6.97 7.47 2jm5A14 GLN 105 HE22 -0.75 0.02 -0.15 -0.04 7.69 6.77 2jm5A14 SER 106 H 0.12 0.45 -0.20 -0.55 8.46 8.28 2jm5A14 SER 106 HA 0.06 0.02 0.41 -0.75 4.49 4.23 2jm5A14 SER 106 HB2 0.01 0.07 0.12 -0.04 3.95 4.12 2jm5A14 SER 106 HB3 0.08 0.13 0.17 -0.04 3.93 4.27 2jm5A14 ARG 107 H 0.17 0.46 -0.22 -0.55 8.46 8.32 2jm5A14 ARG 107 HA 0.12 0.01 0.45 -0.75 4.34 4.17 2jm5A14 ARG 107 HB2 0.14 0.20 0.26 -0.04 1.90 2.47 2jm5A14 ARG 107 HB3 0.09 -0.01 0.09 -0.04 1.80 1.93 2jm5A14 ARG 107 HG2 0.11 0.32 0.15 -0.04 1.67 2.21 2jm5A14 ARG 107 HG3 0.09 -0.21 0.11 -0.04 1.67 1.62 2jm5A14 ARG 107 HD2 0.08 -0.00 0.06 -0.04 3.22 3.32 2jm5A14 ARG 107 HD3 0.09 0.03 0.04 -0.04 3.22 3.33 2jm5A14 VAL 108 H 0.28 0.45 -0.15 -0.55 8.24 8.27 2jm5A14 VAL 108 HA 0.14 0.06 0.32 -0.75 4.13 3.90 2jm5A14 VAL 108 HB 0.58 0.08 0.19 -0.04 2.12 2.93 2jm5A14 VAL 108 HG13 0.16 0.02 -0.04 -0.04 0.97 1.06 2jm5A14 VAL 108 HG23 -0.09 0.05 0.05 -0.04 0.95 0.92 2jm5A14 TYR 109 H 0.47 0.59 -0.16 -0.55 8.29 8.64 2jm5A14 TYR 109 HA 0.55 0.02 0.47 -0.75 4.56 4.85 2jm5A14 TYR 109 HB2 -0.06 -0.00 0.09 -0.04 3.06 3.04 2jm5A14 TYR 109 HB3 0.07 0.15 0.20 -0.04 2.98 3.35 2jm5A14 TYR 109 HD2 -0.10 0.05 -0.01 -0.04 7.15 7.05 2jm5A14 TYR 109 HE2 -0.14 -0.02 -0.05 -0.04 6.85 6.60 2jm5A14 GLN 110 H 0.27 0.54 -0.05 -0.55 8.47 8.68 2jm5A14 GLN 110 HA -0.21 -0.01 0.46 -0.75 4.36 3.85 2jm5A14 GLN 110 HB2 0.03 -0.03 0.05 -0.04 2.15 2.16 2jm5A14 GLN 110 HB3 0.13 -0.02 0.12 -0.04 2.02 2.21 2jm5A14 GLN 110 HG2 0.18 0.45 0.27 -0.04 2.40 3.27 2jm5A14 GLN 110 HG3 0.09 0.11 0.17 -0.04 2.39 2.73 2jm5A14 GLN 110 HE21 0.12 0.03 -0.36 -0.04 6.97 6.72 2jm5A14 GLN 110 HE22 0.08 -0.05 -0.06 -0.04 7.69 7.63 2jm5A14 LEU 111 H 0.08 0.62 -0.10 -0.55 8.37 8.43 2jm5A14 LEU 111 HA 0.02 0.01 0.42 -0.75 4.35 4.04 2jm5A14 LEU 111 HB2 0.06 0.10 0.08 -0.04 1.64 1.84 2jm5A14 LEU 111 HB3 0.09 0.12 0.26 -0.04 1.64 2.07 2jm5A14 LEU 111 HG 0.03 -0.05 -0.20 -0.04 1.64 1.38 2jm5A14 LEU 111 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.89 2jm5A14 LEU 111 HD23 0.02 0.05 0.09 -0.04 0.89 1.00 2jm5A14 MET 112 H 0.04 0.68 -0.07 -0.55 8.47 8.57 2jm5A14 MET 112 HA 0.06 -0.02 0.39 -0.75 4.52 4.20 2jm5A14 MET 112 HB2 -0.03 0.15 0.16 -0.04 2.15 2.39 2jm5A14 MET 112 HB3 0.06 -0.07 0.02 -0.04 2.03 2.00 2jm5A14 MET 112 HG2 0.23 -0.03 0.06 -0.04 2.63 2.85 2jm5A14 MET 112 HG3 0.16 0.17 0.11 -0.04 2.56 2.96 2jm5A14 MET 112 HE3 0.64 0.03 -0.12 -0.04 2.10 2.61 2jm5A14 GLU 113 H -0.47 0.44 -0.30 -0.55 8.60 7.72 2jm5A14 GLU 113 HA -0.93 -0.04 0.46 -0.75 4.29 3.02 2jm5A14 GLU 113 HB2 -0.66 0.03 0.16 -0.04 2.09 1.58 2jm5A14 GLU 113 HB3 -0.31 0.15 0.28 -0.04 1.99 2.06 2jm5A14 GLU 113 HG2 -0.13 0.07 -0.12 -0.04 2.34 2.12 2jm5A14 GLU 113 HG3 -0.43 -0.10 0.06 -0.04 2.34 1.83 2jm5A14 GLN 114 H -0.12 0.60 0.07 -0.55 8.47 8.48 2jm5A14 GLN 114 HA 0.01 0.02 0.31 -0.75 4.36 3.94 2jm5A14 GLN 114 HB2 0.00 -0.01 0.07 -0.04 2.15 2.18 2jm5A14 GLN 114 HB3 -0.01 -0.05 0.13 -0.04 2.02 2.05 2jm5A14 GLN 114 HG2 -0.03 0.35 0.25 -0.04 2.40 2.93 2jm5A14 GLN 114 HG3 -0.00 0.02 0.00 -0.04 2.39 2.37 2jm5A14 GLN 114 HE21 -0.01 0.10 -0.06 -0.04 6.97 6.96 2jm5A14 GLN 114 HE22 0.02 -0.06 -0.04 -0.04 7.69 7.56 2jm5A14 ASP 115 H -0.02 0.45 -0.23 -0.55 8.40 8.06 2jm5A14 ASP 115 HA 0.04 0.11 0.60 -0.75 4.63 4.62 2jm5A14 ASP 115 HB2 0.03 -0.04 0.09 -0.04 2.71 2.75 2jm5A14 ASP 115 HB3 0.04 0.03 0.15 -0.04 2.70 2.87 2jm5A14 SER 116 H 0.09 0.38 0.14 -0.55 8.46 8.52 2jm5A14 SER 116 HA 0.27 0.13 0.43 -0.75 4.49 4.56 2jm5A14 SER 116 HB2 0.46 0.07 0.15 -0.04 3.95 4.59 2jm5A14 SER 116 HB3 0.45 -0.03 0.03 -0.04 3.93 4.34 2jm5A14 TYR 117 H 0.11 0.64 0.24 -0.55 8.29 8.72 2jm5A14 TYR 117 HA 0.30 -0.03 0.31 -0.75 4.56 4.39 2jm5A14 TYR 117 HB2 -0.70 -0.09 0.12 -0.04 3.06 2.35 2jm5A14 TYR 117 HB3 -0.26 0.50 0.38 -0.04 2.98 3.56 2jm5A14 TYR 117 HD2 0.02 0.03 -0.02 -0.04 7.15 7.14 2jm5A14 TYR 117 HE2 0.07 0.10 -0.11 -0.04 6.85 6.86 2jm5A14 THR 118 H 0.03 0.31 -0.28 -0.55 8.28 7.79 2jm5A14 THR 118 HA -0.25 0.08 0.38 -0.75 4.39 3.84 2jm5A14 THR 118 HB -0.04 0.01 -0.00 -0.04 4.32 4.24 2jm5A14 THR 118 HG23 -0.01 0.02 0.02 -0.04 1.22 1.21 2jm5A14 ARG 119 H -0.00 0.21 -0.23 -0.55 8.46 7.89 2jm5A14 ARG 119 HA -0.04 0.07 0.34 -0.75 4.34 3.95 2jm5A14 ARG 119 HB2 0.34 0.09 0.08 -0.04 1.90 2.38 2jm5A14 ARG 119 HB3 0.26 -0.03 0.02 -0.04 1.80 2.01 2jm5A14 ARG 119 HG2 0.09 -0.03 0.04 -0.04 1.67 1.73 2jm5A14 ARG 119 HG3 0.11 0.14 0.15 -0.04 1.67 2.03 2jm5A14 ARG 119 HD2 0.30 -0.04 0.01 -0.04 3.22 3.46 2jm5A14 ARG 119 HD3 0.17 -0.03 0.01 -0.04 3.22 3.33 2jm5A14 PHE 120 H -0.36 0.64 -0.20 -0.55 8.34 7.86 2jm5A14 PHE 120 HA -1.38 -0.05 0.50 -0.75 4.62 2.94 2jm5A14 PHE 120 HB2 -0.66 -0.03 0.05 -0.04 3.15 2.47 2jm5A14 PHE 120 HB3 -0.14 0.17 0.19 -0.04 3.06 3.23 2jm5A14 PHE 120 HD2 -0.08 0.05 -0.03 -0.04 7.28 7.18 2jm5A14 PHE 120 HE2 0.12 0.03 -0.29 -0.04 7.38 7.21 2jm5A14 PHE 120 HZ 0.52 -0.00 -0.10 -0.04 7.32 7.70 2jm5A14 LEU 121 H -0.27 0.61 -0.13 -0.55 8.37 8.03 2jm5A14 LEU 121 HA -0.58 -0.04 0.30 -0.75 4.35 3.28 2jm5A14 LEU 121 HB2 -0.26 0.17 0.14 -0.04 1.64 1.65 2jm5A14 LEU 121 HB3 -0.19 -0.04 0.05 -0.04 1.64 1.42 2jm5A14 LEU 121 HG -0.73 0.32 0.10 -0.04 1.64 1.29 2jm5A14 LEU 121 HD13 -0.50 -0.02 -0.02 -0.04 0.93 0.34 2jm5A14 LEU 121 HD23 -0.65 -0.03 -0.06 -0.04 0.89 0.10 2jm5A14 LYS 122 H -0.19 0.28 -0.55 -0.55 8.42 7.40 2jm5A14 LYS 122 HA -0.05 0.17 0.91 -0.75 4.32 4.60 2jm5A14 LYS 122 HB2 -0.05 0.03 0.08 -0.04 1.87 1.88 2jm5A14 LYS 122 HB3 -0.03 -0.07 0.16 -0.04 1.79 1.82 2jm5A14 LYS 122 HG2 -0.07 0.03 -0.17 -0.04 1.46 1.21 2jm5A14 LYS 122 HG3 -0.04 -0.06 -0.03 -0.04 1.46 1.30 2jm5A14 LYS 122 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.58 2jm5A14 LYS 122 HD3 -0.02 0.17 -0.03 -0.04 1.68 1.76 2jm5A14 LYS 122 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2jm5A14 LYS 122 HE3 -0.03 0.01 -0.12 -0.04 2.99 2.81 2jm5A14 SER 123 H -0.21 0.41 -0.18 -0.55 8.46 7.93 2jm5A14 SER 123 HA 0.03 0.15 0.80 -0.75 4.49 4.71 2jm5A14 SER 123 HB2 0.18 -0.12 0.18 -0.04 3.95 4.15 2jm5A14 SER 123 HB3 -0.00 0.19 0.15 -0.04 3.93 4.23 2jm5A14 ASP 124 H 0.04 0.21 0.18 -0.55 8.40 8.28 2jm5A14 ASP 124 HA -0.01 0.16 0.38 -0.75 4.63 4.41 2jm5A14 ASP 124 HB2 0.01 0.06 0.10 -0.04 2.71 2.83 2jm5A14 ASP 124 HB3 0.02 0.04 0.13 -0.04 2.70 2.84 2jm5A14 ILE 125 H 0.05 0.00 -0.46 -0.55 8.25 7.29 2jm5A14 ILE 125 HA 0.07 0.12 0.46 -0.75 4.18 4.07 2jm5A14 ILE 125 HB 0.11 -0.04 0.11 -0.04 1.89 2.04 2jm5A14 ILE 125 HG12 0.14 -0.05 -0.00 -0.04 1.49 1.54 2jm5A14 ILE 125 HG13 0.24 0.01 -0.11 -0.04 1.21 1.31 2jm5A14 ILE 125 HG23 0.30 0.02 -0.07 -0.04 0.93 1.14 2jm5A14 ILE 125 HD13 0.11 0.02 -0.05 -0.04 0.88 0.92 2jm5A14 TYR 126 H -0.18 0.24 -0.04 -0.55 8.29 7.77 2jm5A14 TYR 126 HA -0.15 0.02 0.38 -0.75 4.56 4.06 2jm5A14 TYR 126 HB2 -1.71 -0.08 -0.06 -0.04 3.06 1.17 2jm5A14 TYR 126 HB3 -0.59 0.28 0.10 -0.04 2.98 2.73 2jm5A14 TYR 126 HD2 0.02 0.16 -0.01 -0.04 7.15 7.28 2jm5A14 TYR 126 HE2 0.16 0.05 -0.05 -0.04 6.85 6.97 2jm5A14 LEU 127 H -0.09 0.60 -0.19 -0.55 8.37 8.15 2jm5A14 LEU 127 HA -0.21 -0.00 0.40 -0.75 4.35 3.79 2jm5A14 LEU 127 HB2 -0.05 -0.03 0.03 -0.04 1.64 1.55 2jm5A14 LEU 127 HB3 -0.07 0.16 0.13 -0.04 1.64 1.82 2jm5A14 LEU 127 HG -0.04 0.17 -0.09 -0.04 1.64 1.64 2jm5A14 LEU 127 HD13 -0.03 -0.03 -0.12 -0.04 0.93 0.71 2jm5A14 LEU 127 HD23 -0.04 -0.04 0.03 -0.04 0.89 0.80 2jm5A14 ASP 128 H -0.07 0.29 -0.69 -0.55 8.40 7.38 2jm5A14 ASP 128 HA -0.06 0.02 0.54 -0.75 4.63 4.38 2jm5A14 ASP 128 HB2 -0.01 0.16 0.19 -0.04 2.71 3.01 2jm5A14 ASP 128 HB3 0.00 0.13 0.17 -0.04 2.70 2.96 2jm5A14 LEU 129 H -0.12 0.32 -0.19 -0.55 8.37 7.84 2jm5A14 LEU 129 HA -0.09 0.08 0.40 -0.75 4.35 3.98 2jm5A14 LEU 129 HB2 -0.34 0.07 -0.02 -0.04 1.64 1.31 2jm5A14 LEU 129 HB3 -0.15 -0.09 -0.02 -0.04 1.64 1.35 2jm5A14 LEU 129 HG 0.07 0.29 0.13 -0.04 1.64 2.08 2jm5A14 LEU 129 HD13 0.67 -0.04 -0.04 -0.04 0.93 1.47 2jm5A14 LEU 129 HD23 0.17 -0.03 -0.03 -0.04 0.89 0.96 2jm5A14 MET 130 H -0.35 0.46 -0.29 -0.55 8.47 7.74 2jm5A14 MET 130 HA -0.27 0.04 0.53 -0.75 4.52 4.06 2jm5A14 MET 130 HB2 -0.22 0.14 0.14 -0.04 2.15 2.17 2jm5A14 MET 130 HB3 -0.18 -0.12 0.01 -0.04 2.03 1.70 2jm5A14 MET 130 HG2 -0.86 0.27 -0.05 -0.04 2.63 1.96 2jm5A14 MET 130 HG3 -0.27 -0.00 -0.02 -0.04 2.56 2.22 2jm5A14 MET 130 HE3 -0.48 0.00 -0.26 -0.04 2.10 1.33 2jm5A14 GLU 131 H -0.14 0.58 -0.25 -0.55 8.60 8.24 2jm5A14 GLU 131 HA -0.07 0.05 0.21 -0.75 4.29 3.72 2jm5A14 GLU 131 HB2 -0.07 0.17 -0.20 -0.04 2.09 1.94 2jm5A14 GLU 131 HB3 -0.07 0.14 0.04 -0.04 1.99 2.06 2jm5A14 GLU 131 HG2 -0.04 -0.04 0.11 -0.04 2.34 2.33 2jm5A14 GLU 131 HG3 -0.04 -0.01 0.08 -0.04 2.34 2.32 2jm5A14 GLY 132 H -0.10 0.00 -0.80 -0.55 8.43 6.98 2jm5A14 GLY 132 HA2 -0.05 0.10 0.51 -0.51 4.01 4.06 2jm5A14 GLY 132 HA3 -0.06 -0.02 0.21 -0.51 4.01 3.63 2jm5A14 ARG 133 H -0.07 0.09 -0.16 -0.55 8.46 7.77 2jm5A14 ARG 133 HA -0.03 0.25 0.70 -0.75 4.34 4.51 2jm5A14 ARG 133 HB2 -0.03 0.04 -0.06 -0.04 1.90 1.80 2jm5A14 ARG 133 HB3 -0.04 -0.02 0.11 -0.04 1.80 1.81 2jm5A14 ARG 133 HG2 -0.02 -0.04 -0.10 -0.04 1.67 1.47 2jm5A14 ARG 133 HG3 -0.02 0.02 -0.03 -0.04 1.67 1.60 2jm5A14 ARG 133 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2jm5A14 ARG 133 HD3 -0.02 0.01 -0.01 -0.04 3.22 3.15 2jm5A14 PRO 134 HA -0.03 0.18 0.46 -0.51 4.44 4.53 2jm5A14 PRO 134 HB2 -0.02 -0.00 0.04 -0.04 2.28 2.25 2jm5A14 PRO 134 HB3 -0.03 0.05 0.01 -0.04 2.02 2.01 2jm5A14 PRO 134 HG2 -0.02 -0.01 -0.00 -0.04 2.03 1.96 2jm5A14 PRO 134 HG3 -0.04 0.17 -0.05 -0.04 2.03 2.06 2jm5A14 PRO 134 HD2 -0.02 0.06 -0.03 -0.04 3.68 3.65 2jm5A14 PRO 134 HD3 -0.04 0.26 -0.75 -0.04 3.65 3.08