============================================================================= 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 1.040 135.897 4.124 -2.574 -99.200 -91.000 TRP6 11 1.020 135.991 4.878 -0.358 -99.200 -91.000 PHE 15 1.000 126.775 1.210 -4.545 -99.200 -91.000 HIS 21 0.900 139.226 0.733 -0.126 -99.200 -91.000 PHE 28 1.000 125.931 3.455 -0.065 -99.200 -91.000 PHE 31 1.000 124.749 8.773 2.068 -99.200 -91.000 PHE 36 1.000 117.621 6.465 11.815 -99.200 -91.000 PHE 43 1.000 117.498 -7.751 0.198 -99.200 -91.000 TRP 44 1.040 123.505 -5.771 -1.240 -99.200 -91.000 TRP6 44 1.020 125.567 -5.231 -0.252 -99.200 -91.000 PHE 50 1.000 120.710 -17.705 2.577 -99.200 -91.000 HIS 60 0.900 115.538 -25.982 3.155 -99.200 -91.000 TYR 67 0.840 109.575 -15.042 1.884 -99.200 -91.000 PHE 70 1.000 116.376 -7.306 5.941 -99.200 -91.000 PHE 83 1.000 104.649 -7.307 -8.406 -99.200 -91.000 HIS 84 0.900 109.982 -11.809 -12.606 -99.200 -91.000 HIS 99 0.900 124.561 -14.388 -2.429 -99.200 -91.000 PHE 101 1.000 116.869 -14.191 0.634 -99.200 -91.000 TYR 109 0.840 125.920 -2.815 -7.724 -99.200 -91.000 TYR 117 0.840 128.036 5.906 -7.062 -99.200 -91.000 PHE 120 1.000 129.601 7.452 -0.279 -99.200 -91.000 TYR 126 0.840 133.030 10.619 -2.646 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jm5A19 SER 1 HA 0.09 -0.09 0.09 -0.75 4.49 3.83 2jm5A19 SER 1 HB2 0.05 0.03 -0.04 -0.04 3.95 3.94 2jm5A19 SER 1 HB3 0.07 -0.09 0.08 -0.04 3.93 3.95 2jm5A19 MET 2 H 0.09 0.04 0.02 -0.55 8.47 8.08 2jm5A19 MET 2 HA 0.06 -0.02 0.38 -0.75 4.52 4.18 2jm5A19 MET 2 HB2 0.05 0.24 0.03 -0.04 2.15 2.42 2jm5A19 MET 2 HB3 0.03 -0.03 0.00 -0.04 2.03 1.99 2jm5A19 MET 2 HG2 0.03 0.01 -0.02 -0.04 2.63 2.61 2jm5A19 MET 2 HG3 0.04 -0.05 -0.20 -0.04 2.56 2.30 2jm5A19 MET 2 HE3 0.02 -0.00 -0.03 -0.04 2.10 2.04 2jm5A19 VAL 3 H 0.07 0.15 0.10 -0.55 8.24 8.01 2jm5A19 VAL 3 HA 0.06 0.18 0.98 -0.75 4.13 4.59 2jm5A19 VAL 3 HB 0.31 -0.04 -0.08 -0.04 2.12 2.27 2jm5A19 VAL 3 HG13 0.14 0.01 0.02 -0.04 0.97 1.09 2jm5A19 VAL 3 HG23 -0.67 0.02 -0.20 -0.04 0.95 0.06 2jm5A19 SER 4 H -0.06 0.12 0.13 -0.55 8.46 8.10 2jm5A19 SER 4 HA -0.08 0.22 0.54 -0.75 4.49 4.42 2jm5A19 SER 4 HB2 -0.05 0.12 0.14 -0.04 3.95 4.12 2jm5A19 SER 4 HB3 -0.10 -0.14 0.17 -0.04 3.93 3.82 2jm5A19 PRO 5 HA -0.24 0.27 0.43 -0.51 4.44 4.39 2jm5A19 PRO 5 HB2 -0.11 -0.09 0.03 -0.04 2.28 2.07 2jm5A19 PRO 5 HB3 -0.14 0.24 0.24 -0.04 2.02 2.32 2jm5A19 PRO 5 HG2 -0.08 -0.04 0.13 -0.04 2.03 2.00 2jm5A19 PRO 5 HG3 -0.11 0.24 0.08 -0.04 2.03 2.20 2jm5A19 PRO 5 HD2 -0.08 -0.00 0.25 -0.04 3.68 3.80 2jm5A19 PRO 5 HD3 -0.09 0.22 0.27 -0.04 3.65 4.01 2jm5A19 GLU 6 H -0.13 0.09 -0.37 -0.55 8.60 7.64 2jm5A19 GLU 6 HA -0.10 0.14 0.38 -0.75 4.29 3.95 2jm5A19 GLU 6 HB2 -0.09 -0.08 0.06 -0.04 2.09 1.94 2jm5A19 GLU 6 HB3 -0.07 0.05 -0.01 -0.04 1.99 1.92 2jm5A19 GLU 6 HG2 -0.06 0.05 0.00 -0.04 2.34 2.29 2jm5A19 GLU 6 HG3 -0.07 -0.03 0.04 -0.04 2.34 2.23 2jm5A19 GLU 7 H -0.21 0.11 -0.18 -0.55 8.60 7.78 2jm5A19 GLU 7 HA -0.24 0.07 0.34 -0.75 4.29 3.71 2jm5A19 GLU 7 HB2 -0.16 -0.04 0.12 -0.04 2.09 1.97 2jm5A19 GLU 7 HB3 -0.35 0.10 0.08 -0.04 1.99 1.77 2jm5A19 GLU 7 HG2 -0.19 0.00 0.01 -0.04 2.34 2.13 2jm5A19 GLU 7 HG3 -0.55 -0.00 -0.10 -0.04 2.34 1.65 2jm5A19 ALA 8 H -0.51 0.58 -0.30 -0.55 8.40 7.62 2jm5A19 ALA 8 HA -1.94 0.01 0.44 -0.75 4.34 2.09 2jm5A19 ALA 8 HB3 -0.55 0.04 -0.08 -0.04 1.41 0.78 2jm5A19 VAL 9 H -0.23 0.74 -0.14 -0.55 8.24 8.06 2jm5A19 VAL 9 HA 0.19 0.04 0.46 -0.75 4.13 4.06 2jm5A19 VAL 9 HB 0.03 -0.07 0.06 -0.04 2.12 2.10 2jm5A19 VAL 9 HG13 -0.05 0.09 0.05 -0.04 0.97 1.01 2jm5A19 VAL 9 HG23 -0.05 0.00 -0.01 -0.04 0.95 0.85 2jm5A19 LYS 10 H -0.17 0.35 -0.59 -0.55 8.42 7.46 2jm5A19 LYS 10 HA 0.06 0.04 0.42 -0.75 4.32 4.08 2jm5A19 LYS 10 HB2 -0.18 0.29 0.15 -0.04 1.87 2.09 2jm5A19 LYS 10 HB3 0.10 -0.07 -0.08 -0.04 1.79 1.70 2jm5A19 LYS 10 HG2 -0.01 -0.05 -0.00 -0.04 1.46 1.36 2jm5A19 LYS 10 HG3 0.04 -0.05 0.02 -0.04 1.46 1.42 2jm5A19 LYS 10 HD2 -0.02 -0.05 -0.09 -0.04 1.69 1.49 2jm5A19 LYS 10 HD3 -0.08 0.26 -0.02 -0.04 1.68 1.80 2jm5A19 LYS 10 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.87 2jm5A19 LYS 10 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.83 2jm5A19 TRP 11 H 0.03 0.48 -0.40 -0.55 7.97 7.54 2jm5A19 TRP 11 HA 0.13 0.08 0.43 -0.75 4.62 4.50 2jm5A19 TRP 11 HB2 0.40 0.30 0.12 -0.04 3.23 4.00 2jm5A19 TRP 11 HB3 0.28 -0.11 0.07 -0.04 3.23 3.43 2jm5A19 TRP 11 HD1 0.02 -0.08 -0.32 -0.04 7.22 6.79 2jm5A19 TRP 11 HE1 -0.36 -0.03 -0.10 -0.04 10.20 9.67 2jm5A19 TRP 11 HE3 0.55 0.05 0.00 -0.04 7.59 8.15 2jm5A19 TRP 11 HZ2 0.06 -0.09 -0.16 -0.04 7.44 7.20 2jm5A19 TRP 11 HZ3 0.27 0.02 -0.06 -0.04 7.13 7.32 2jm5A19 TRP 11 HH2 0.18 -0.01 -0.32 -0.04 7.19 6.99 2jm5A19 GLY 12 H 0.30 0.28 -0.54 -0.55 8.43 7.92 2jm5A19 GLY 12 HA2 -0.02 0.04 0.37 -0.51 4.01 3.90 2jm5A19 GLY 12 HA3 0.09 0.07 0.28 -0.51 4.01 3.94 2jm5A19 GLU 13 H 0.22 0.21 -0.72 -0.55 8.60 7.76 2jm5A19 GLU 13 HA 0.16 0.19 0.89 -0.75 4.29 4.78 2jm5A19 GLU 13 HB2 0.08 -0.07 0.13 -0.04 2.09 2.19 2jm5A19 GLU 13 HB3 0.09 0.03 -0.04 -0.04 1.99 2.02 2jm5A19 GLU 13 HG2 0.11 0.16 0.14 -0.04 2.34 2.71 2jm5A19 GLU 13 HG3 0.10 0.00 -0.02 -0.04 2.34 2.37 2jm5A19 SER 14 H 0.28 0.24 -0.35 -0.55 8.46 8.08 2jm5A19 SER 14 HA 0.07 0.04 0.60 -0.75 4.49 4.44 2jm5A19 SER 14 HB2 0.13 0.14 0.06 -0.04 3.95 4.25 2jm5A19 SER 14 HB3 0.07 -0.23 0.06 -0.04 3.93 3.79 2jm5A19 PHE 15 H -0.16 0.24 0.09 -0.55 8.34 7.96 2jm5A19 PHE 15 HA -0.22 0.17 0.49 -0.75 4.62 4.31 2jm5A19 PHE 15 HB2 -1.53 0.10 0.13 -0.04 3.15 1.80 2jm5A19 PHE 15 HB3 -0.58 -0.02 0.10 -0.04 3.06 2.52 2jm5A19 PHE 15 HD2 -0.74 0.02 -0.02 -0.04 7.28 6.50 2jm5A19 PHE 15 HE2 -1.23 0.02 -0.01 -0.04 7.38 6.12 2jm5A19 PHE 15 HZ -0.38 -0.01 -0.04 -0.04 7.32 6.85 2jm5A19 ASP 16 H 0.04 0.11 -0.23 -0.55 8.40 7.77 2jm5A19 ASP 16 HA -0.06 0.10 0.33 -0.75 4.63 4.25 2jm5A19 ASP 16 HB2 -0.06 0.05 0.03 -0.04 2.71 2.69 2jm5A19 ASP 16 HB3 0.11 -0.01 0.06 -0.04 2.70 2.83 2jm5A19 LYS 17 H 0.00 0.22 -0.34 -0.55 8.42 7.75 2jm5A19 LYS 17 HA -0.01 0.15 0.50 -0.75 4.32 4.21 2jm5A19 LYS 17 HB2 0.13 0.01 -0.01 -0.04 1.87 1.96 2jm5A19 LYS 17 HB3 0.07 -0.03 -0.02 -0.04 1.79 1.78 2jm5A19 LYS 17 HG2 0.17 0.11 0.04 -0.04 1.46 1.74 2jm5A19 LYS 17 HG3 0.38 -0.00 -0.38 -0.04 1.46 1.42 2jm5A19 LYS 17 HD2 0.20 0.06 -0.18 -0.04 1.69 1.72 2jm5A19 LYS 17 HD3 0.17 -0.05 -0.11 -0.04 1.68 1.65 2jm5A19 LYS 17 HE2 0.10 -0.00 -0.04 -0.04 2.99 3.00 2jm5A19 LYS 17 HE3 0.08 0.00 -0.04 -0.04 2.99 3.00 2jm5A19 LEU 18 H -0.08 0.39 -0.16 -0.55 8.37 7.98 2jm5A19 LEU 18 HA -1.28 0.02 0.47 -0.75 4.35 2.81 2jm5A19 LEU 18 HB2 -0.00 0.06 0.17 -0.04 1.64 1.83 2jm5A19 LEU 18 HB3 -0.36 0.14 0.27 -0.04 1.64 1.65 2jm5A19 LEU 18 HG -0.61 0.00 -0.35 -0.04 1.64 0.64 2jm5A19 LEU 18 HD13 -0.59 -0.03 0.03 -0.04 0.93 0.29 2jm5A19 LEU 18 HD23 -0.29 0.00 -0.01 -0.04 0.89 0.55 2jm5A19 LEU 19 H -0.49 0.57 -0.18 -0.55 8.37 7.72 2jm5A19 LEU 19 HA -0.32 0.00 0.14 -0.75 4.35 3.41 2jm5A19 LEU 19 HB2 -0.93 0.22 0.14 -0.04 1.64 1.03 2jm5A19 LEU 19 HB3 -0.33 0.08 -0.00 -0.04 1.64 1.35 2jm5A19 LEU 19 HG 0.08 -0.00 -0.01 -0.04 1.64 1.67 2jm5A19 LEU 19 HD13 -0.23 -0.01 -0.01 -0.04 0.93 0.64 2jm5A19 LEU 19 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.67 2jm5A19 SER 20 H -0.17 0.18 -0.59 -0.55 8.46 7.33 2jm5A19 SER 20 HA -0.07 0.14 0.74 -0.75 4.49 4.54 2jm5A19 SER 20 HB2 -0.04 0.01 0.08 -0.04 3.95 3.96 2jm5A19 SER 20 HB3 -0.05 -0.07 0.13 -0.04 3.93 3.91 2jm5A19 HIS 21 H -0.10 0.38 -0.42 -0.55 8.41 7.72 2jm5A19 HIS 21 HA 0.03 0.16 0.95 -0.75 4.63 5.01 2jm5A19 HIS 21 HB2 0.13 0.30 0.12 -0.04 3.26 3.77 2jm5A19 HIS 21 HB3 -0.17 -0.18 0.15 -0.04 3.20 2.97 2jm5A19 HIS 21 HD2 0.18 0.06 0.03 -0.04 6.97 7.19 2jm5A19 HIS 21 HE1 0.27 0.07 -0.03 -0.04 7.75 8.01 2jm5A19 ARG 22 H -0.22 0.25 0.12 -0.55 8.46 8.05 2jm5A19 ARG 22 HA -0.04 0.12 0.31 -0.75 4.34 3.98 2jm5A19 ARG 22 HB2 -0.07 0.07 0.12 -0.04 1.90 1.98 2jm5A19 ARG 22 HB3 -0.07 0.02 0.10 -0.04 1.80 1.81 2jm5A19 ARG 22 HG2 -0.01 0.01 0.04 -0.04 1.67 1.66 2jm5A19 ARG 22 HG3 -0.01 0.05 0.01 -0.04 1.67 1.67 2jm5A19 ARG 22 HD2 0.01 0.07 -0.12 -0.04 3.22 3.14 2jm5A19 ARG 22 HD3 0.02 -0.10 -0.21 -0.04 3.22 2.88 2jm5A19 ASP 23 H -0.01 0.14 -0.14 -0.55 8.40 7.84 2jm5A19 ASP 23 HA 0.16 0.10 0.38 -0.75 4.63 4.52 2jm5A19 ASP 23 HB2 0.90 0.01 -0.06 -0.04 2.71 3.52 2jm5A19 ASP 23 HB3 0.55 -0.00 -0.05 -0.04 2.70 3.16 2jm5A19 GLY 24 H -0.08 0.26 -0.55 -0.55 8.43 7.51 2jm5A19 GLY 24 HA2 -1.20 0.04 0.61 -0.51 4.01 2.95 2jm5A19 GLY 24 HA3 -1.43 0.23 0.38 -0.51 4.01 2.68 2jm5A19 LEU 25 H -0.20 0.78 0.09 -0.55 8.37 8.50 2jm5A19 LEU 25 HA -0.07 -0.01 0.48 -0.75 4.35 4.00 2jm5A19 LEU 25 HB2 -0.02 0.16 0.09 -0.04 1.64 1.83 2jm5A19 LEU 25 HB3 -0.04 0.08 0.16 -0.04 1.64 1.79 2jm5A19 LEU 25 HG 0.03 -0.10 -0.12 -0.04 1.64 1.40 2jm5A19 LEU 25 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.91 2jm5A19 LEU 25 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2jm5A19 GLU 26 H -0.01 0.56 -0.29 -0.55 8.60 8.31 2jm5A19 GLU 26 HA 0.04 0.01 0.34 -0.75 4.29 3.93 2jm5A19 GLU 26 HB2 0.05 0.04 0.08 -0.04 2.09 2.22 2jm5A19 GLU 26 HB3 0.09 0.08 0.14 -0.04 1.99 2.25 2jm5A19 GLU 26 HG2 0.09 -0.02 -0.02 -0.04 2.34 2.36 2jm5A19 GLU 26 HG3 0.11 0.01 -0.22 -0.04 2.34 2.20 2jm5A19 ALA 27 H 0.04 0.37 -0.28 -0.55 8.40 7.98 2jm5A19 ALA 27 HA 0.26 0.02 0.31 -0.75 4.34 4.18 2jm5A19 ALA 27 HB3 0.48 0.02 0.11 -0.04 1.41 1.97 2jm5A19 PHE 28 H 0.02 0.81 -0.11 -0.55 8.34 8.52 2jm5A19 PHE 28 HA -0.13 0.03 0.34 -0.75 4.62 4.11 2jm5A19 PHE 28 HB2 -0.62 0.05 0.04 -0.04 3.15 2.58 2jm5A19 PHE 28 HB3 -0.19 0.06 0.05 -0.04 3.06 2.94 2jm5A19 PHE 28 HD2 -0.60 0.03 -0.08 -0.04 7.28 6.59 2jm5A19 PHE 28 HE2 0.10 -0.00 -0.16 -0.04 7.38 7.28 2jm5A19 PHE 28 HZ 0.10 -0.03 -0.05 -0.04 7.32 7.30 2jm5A19 THR 29 H 0.08 0.69 -0.15 -0.55 8.28 8.35 2jm5A19 THR 29 HA -0.05 -0.04 0.42 -0.75 4.39 3.96 2jm5A19 THR 29 HB 0.02 0.09 0.12 -0.04 4.32 4.51 2jm5A19 THR 29 HG23 0.02 0.02 0.06 -0.04 1.22 1.28 2jm5A19 ARG 30 H 0.06 0.57 -0.20 -0.55 8.46 8.34 2jm5A19 ARG 30 HA -0.03 0.02 0.37 -0.75 4.34 3.94 2jm5A19 ARG 30 HB2 0.03 -0.04 0.09 -0.04 1.90 1.93 2jm5A19 ARG 30 HB3 0.04 0.01 0.09 -0.04 1.80 1.89 2jm5A19 ARG 30 HG2 0.14 0.27 0.18 -0.04 1.67 2.22 2jm5A19 ARG 30 HG3 0.13 -0.06 -0.09 -0.04 1.67 1.61 2jm5A19 ARG 30 HD2 0.09 0.02 -0.05 -0.04 3.22 3.24 2jm5A19 ARG 30 HD3 0.13 -0.04 -0.06 -0.04 3.22 3.21 2jm5A19 PHE 31 H 0.15 0.35 -0.36 -0.55 8.34 7.94 2jm5A19 PHE 31 HA -0.01 0.06 0.62 -0.75 4.62 4.53 2jm5A19 PHE 31 HB2 0.25 0.02 0.12 -0.04 3.15 3.51 2jm5A19 PHE 31 HB3 -0.11 0.11 0.22 -0.04 3.06 3.23 2jm5A19 PHE 31 HD2 -0.28 -0.01 -0.02 -0.04 7.28 6.93 2jm5A19 PHE 31 HE2 0.02 0.01 -0.05 -0.04 7.38 7.31 2jm5A19 PHE 31 HZ 0.06 -0.02 -0.19 -0.04 7.32 7.12 2jm5A19 LEU 32 H -0.19 0.64 -0.09 -0.55 8.37 8.18 2jm5A19 LEU 32 HA -0.47 0.07 0.37 -0.75 4.35 3.57 2jm5A19 LEU 32 HB2 -0.53 0.22 0.12 -0.04 1.64 1.40 2jm5A19 LEU 32 HB3 -0.22 0.05 0.07 -0.04 1.64 1.50 2jm5A19 LEU 32 HG -0.16 -0.19 -0.75 -0.04 1.64 0.49 2jm5A19 LEU 32 HD13 -0.23 0.02 -0.02 -0.04 0.93 0.65 2jm5A19 LEU 32 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 2jm5A19 LYS 33 H -0.18 0.63 -0.08 -0.55 8.42 8.24 2jm5A19 LYS 33 HA -0.20 -0.08 0.51 -0.75 4.32 3.80 2jm5A19 LYS 33 HB2 -0.13 0.07 0.13 -0.04 1.87 1.90 2jm5A19 LYS 33 HB3 -0.17 0.00 0.02 -0.04 1.79 1.61 2jm5A19 LYS 33 HG2 -0.09 -0.09 0.03 -0.04 1.46 1.27 2jm5A19 LYS 33 HG3 -0.09 0.24 0.08 -0.04 1.46 1.65 2jm5A19 LYS 33 HD2 -0.04 -0.00 -0.13 -0.04 1.69 1.48 2jm5A19 LYS 33 HD3 -0.05 0.00 -0.03 -0.04 1.68 1.56 2jm5A19 LYS 33 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.85 2jm5A19 LYS 33 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.83 2jm5A19 THR 34 H -0.26 0.37 -0.36 -0.55 8.28 7.48 2jm5A19 THR 34 HA -0.40 0.09 0.42 -0.75 4.39 3.75 2jm5A19 THR 34 HB -0.14 0.08 0.16 -0.04 4.32 4.39 2jm5A19 THR 34 HG23 -0.21 0.03 0.06 -0.04 1.22 1.06 2jm5A19 GLU 35 H -0.36 0.19 -0.47 -0.55 8.60 7.42 2jm5A19 GLU 35 HA -0.10 0.25 0.95 -0.75 4.29 4.64 2jm5A19 GLU 35 HB2 -0.11 -0.01 0.17 -0.04 2.09 2.10 2jm5A19 GLU 35 HB3 -0.25 0.02 0.03 -0.04 1.99 1.75 2jm5A19 GLU 35 HG2 -0.51 0.20 0.12 -0.04 2.34 2.11 2jm5A19 GLU 35 HG3 -0.22 -0.15 -0.05 -0.04 2.34 1.88 2jm5A19 PHE 36 H -0.45 0.27 -0.44 -0.55 8.34 7.17 2jm5A19 PHE 36 HA -0.07 0.02 0.36 -0.75 4.62 4.18 2jm5A19 PHE 36 HB2 -0.06 0.19 -0.06 -0.04 3.15 3.19 2jm5A19 PHE 36 HB3 -0.04 -0.06 0.20 -0.04 3.06 3.12 2jm5A19 PHE 36 HD2 -0.04 -0.02 -0.13 -0.04 7.28 7.05 2jm5A19 PHE 36 HE2 -0.03 -0.02 -0.00 -0.04 7.38 7.28 2jm5A19 PHE 36 HZ -0.03 -0.04 0.00 -0.04 7.32 7.22 2jm5A19 SER 37 H -0.11 0.46 -0.22 -0.55 8.46 8.04 2jm5A19 SER 37 HA -0.00 0.21 0.72 -0.75 4.49 4.67 2jm5A19 SER 37 HB2 -0.13 0.00 0.07 -0.04 3.95 3.86 2jm5A19 SER 37 HB3 -0.05 -0.07 0.16 -0.04 3.93 3.93 2jm5A19 GLU 38 H -0.05 0.23 -0.51 -0.55 8.60 7.72 2jm5A19 GLU 38 HA -0.11 0.01 0.20 -0.75 4.29 3.63 2jm5A19 GLU 38 HB2 -0.07 0.00 -0.01 -0.04 2.09 1.98 2jm5A19 GLU 38 HB3 -0.11 0.02 -0.20 -0.04 1.99 1.66 2jm5A19 GLU 38 HG2 -0.05 0.05 -0.01 -0.04 2.34 2.29 2jm5A19 GLU 38 HG3 -0.04 -0.00 -0.05 -0.04 2.34 2.20 2jm5A19 GLU 39 H 0.01 0.22 -0.58 -0.55 8.60 7.70 2jm5A19 GLU 39 HA 0.11 0.07 0.29 -0.75 4.29 4.00 2jm5A19 GLU 39 HB2 0.21 0.10 0.04 -0.04 2.09 2.41 2jm5A19 GLU 39 HB3 0.12 0.06 0.05 -0.04 1.99 2.18 2jm5A19 GLU 39 HG2 0.02 -0.10 -0.10 -0.04 2.34 2.12 2jm5A19 GLU 39 HG3 0.02 -0.04 -0.07 -0.04 2.34 2.21 2jm5A19 ASN 40 H -0.06 0.49 -0.25 -0.55 8.53 8.16 2jm5A19 ASN 40 HA -0.17 0.08 0.51 -0.75 4.76 4.42 2jm5A19 ASN 40 HB2 -0.05 0.07 0.17 -0.04 2.88 3.03 2jm5A19 ASN 40 HB3 -0.07 -0.01 0.04 -0.04 2.79 2.71 2jm5A19 ASN 40 HD21 -0.01 0.01 0.06 -0.04 7.03 7.05 2jm5A19 ASN 40 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 2jm5A19 ILE 41 H -0.18 0.22 -0.04 -0.55 8.25 7.69 2jm5A19 ILE 41 HA -1.06 0.07 0.33 -0.75 4.18 2.76 2jm5A19 ILE 41 HB -0.06 -0.00 0.10 -0.04 1.89 1.88 2jm5A19 ILE 41 HG12 -0.80 -0.02 0.03 -0.04 1.49 0.67 2jm5A19 ILE 41 HG13 -0.23 -0.01 0.02 -0.04 1.21 0.95 2jm5A19 ILE 41 HG23 -0.17 0.04 -0.03 -0.04 0.93 0.73 2jm5A19 ILE 41 HD13 0.25 0.01 -0.04 -0.04 0.88 1.06 2jm5A19 GLU 42 H -0.25 0.65 -0.19 -0.55 8.60 8.26 2jm5A19 GLU 42 HA -0.27 0.04 0.47 -0.75 4.29 3.77 2jm5A19 GLU 42 HB2 -0.07 0.16 -0.02 -0.04 2.09 2.11 2jm5A19 GLU 42 HB3 -0.05 -0.00 0.04 -0.04 1.99 1.94 2jm5A19 GLU 42 HG2 -0.08 -0.03 -0.04 -0.04 2.34 2.15 2jm5A19 GLU 42 HG3 -0.12 -0.04 -0.09 -0.04 2.34 2.04 2jm5A19 PHE 43 H -0.31 0.25 -0.70 -0.55 8.34 7.02 2jm5A19 PHE 43 HA -1.32 0.08 0.58 -0.75 4.62 3.20 2jm5A19 PHE 43 HB2 -0.57 0.17 0.22 -0.04 3.15 2.93 2jm5A19 PHE 43 HB3 -0.42 0.38 0.30 -0.04 3.06 3.28 2jm5A19 PHE 43 HD2 -0.27 0.03 -0.07 -0.04 7.28 6.94 2jm5A19 PHE 43 HE2 -0.01 -0.01 -0.30 -0.04 7.38 7.01 2jm5A19 PHE 43 HZ 0.01 -0.07 -0.11 -0.04 7.32 7.12 2jm5A19 TRP 44 H -0.33 0.45 -0.04 -0.55 7.97 7.50 2jm5A19 TRP 44 HA -0.40 0.13 0.78 -0.75 4.62 4.38 2jm5A19 TRP 44 HB2 0.01 -0.03 0.08 -0.04 3.23 3.24 2jm5A19 TRP 44 HB3 0.09 -0.03 0.02 -0.04 3.23 3.27 2jm5A19 TRP 44 HD1 0.24 -0.03 0.09 -0.04 7.22 7.49 2jm5A19 TRP 44 HE1 0.21 -0.04 -0.18 -0.04 10.20 10.16 2jm5A19 TRP 44 HE3 0.02 -0.04 -0.59 -0.04 7.59 6.93 2jm5A19 TRP 44 HZ2 0.06 -0.03 -0.03 -0.04 7.44 7.41 2jm5A19 TRP 44 HZ3 0.00 0.00 -0.05 -0.04 7.13 7.05 2jm5A19 TRP 44 HH2 -0.04 0.03 -0.01 -0.04 7.19 7.13 2jm5A19 ILE 45 H -0.25 0.50 -0.13 -0.55 8.25 7.83 2jm5A19 ILE 45 HA 0.30 0.05 0.50 -0.75 4.18 4.27 2jm5A19 ILE 45 HB -0.14 -0.03 0.12 -0.04 1.89 1.79 2jm5A19 ILE 45 HG12 0.20 -0.02 0.01 -0.04 1.49 1.64 2jm5A19 ILE 45 HG13 -0.40 0.19 0.03 -0.04 1.21 0.99 2jm5A19 ILE 45 HG23 0.02 0.01 -0.12 -0.04 0.93 0.79 2jm5A19 ILE 45 HD13 -0.09 -0.02 -0.13 -0.04 0.88 0.60 2jm5A19 ALA 46 H -0.16 0.45 -0.44 -0.55 8.40 7.70 2jm5A19 ALA 46 HA 0.00 0.06 0.46 -0.75 4.34 4.11 2jm5A19 ALA 46 HB3 -0.16 0.07 0.12 -0.04 1.41 1.40 2jm5A19 CYS 47 H -0.21 0.37 -0.19 -0.55 8.50 7.93 2jm5A19 CYS 47 HA -0.01 0.06 0.38 -0.75 4.58 4.26 2jm5A19 CYS 47 HB2 -0.48 0.06 0.06 -0.04 2.97 2.57 2jm5A19 CYS 47 HB3 -0.18 0.08 0.08 -0.04 2.97 2.92 2jm5A19 GLU 48 H 0.11 0.54 -0.32 -0.55 8.60 8.38 2jm5A19 GLU 48 HA 0.32 0.07 0.62 -0.75 4.29 4.55 2jm5A19 GLU 48 HB2 0.23 0.08 0.11 -0.04 2.09 2.47 2jm5A19 GLU 48 HB3 0.17 0.10 0.10 -0.04 1.99 2.31 2jm5A19 GLU 48 HG2 0.10 0.01 -0.00 -0.04 2.34 2.40 2jm5A19 GLU 48 HG3 0.11 -0.02 0.00 -0.04 2.34 2.39 2jm5A19 ASP 49 H 0.11 0.46 -0.23 -0.55 8.40 8.19 2jm5A19 ASP 49 HA 0.08 0.04 0.49 -0.75 4.63 4.48 2jm5A19 ASP 49 HB2 0.07 0.06 0.14 -0.04 2.71 2.94 2jm5A19 ASP 49 HB3 0.08 0.13 0.12 -0.04 2.70 3.00 2jm5A19 PHE 50 H 0.22 0.25 -0.48 -0.55 8.34 7.77 2jm5A19 PHE 50 HA 0.04 0.05 0.53 -0.75 4.62 4.49 2jm5A19 PHE 50 HB2 0.04 0.03 0.03 -0.04 3.15 3.21 2jm5A19 PHE 50 HB3 0.01 0.10 0.23 -0.04 3.06 3.37 2jm5A19 PHE 50 HD2 0.04 0.06 -0.04 -0.04 7.28 7.31 2jm5A19 PHE 50 HE2 -0.01 -0.10 -0.02 -0.04 7.38 7.21 2jm5A19 PHE 50 HZ -0.10 0.01 -0.00 -0.04 7.32 7.18 2jm5A19 LYS 51 H 0.17 0.29 -0.36 -0.55 8.42 7.97 2jm5A19 LYS 51 HA -0.11 0.12 0.50 -0.75 4.32 4.08 2jm5A19 LYS 51 HB2 0.42 0.05 0.17 -0.04 1.87 2.46 2jm5A19 LYS 51 HB3 0.14 0.14 0.13 -0.04 1.79 2.16 2jm5A19 LYS 51 HG2 -0.00 -0.01 -0.07 -0.04 1.46 1.33 2jm5A19 LYS 51 HG3 0.03 -0.06 0.02 -0.04 1.46 1.41 2jm5A19 LYS 51 HD2 -0.10 -0.05 -0.03 -0.04 1.69 1.47 2jm5A19 LYS 51 HD3 -0.21 -0.04 -0.03 -0.04 1.68 1.36 2jm5A19 LYS 51 HE2 0.05 0.09 0.02 -0.04 2.99 3.12 2jm5A19 LYS 51 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2jm5A19 LYS 52 H 0.04 0.27 -0.38 -0.55 8.42 7.80 2jm5A19 LYS 52 HA -0.01 0.02 0.50 -0.75 4.32 4.08 2jm5A19 LYS 52 HB2 0.03 0.37 0.17 -0.04 1.87 2.39 2jm5A19 LYS 52 HB3 0.01 -0.07 0.08 -0.04 1.79 1.77 2jm5A19 LYS 52 HG2 0.02 -0.05 0.05 -0.04 1.46 1.44 2jm5A19 LYS 52 HG3 0.05 0.21 0.11 -0.04 1.46 1.79 2jm5A19 LYS 52 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 2jm5A19 LYS 52 HD3 0.05 -0.05 0.08 -0.04 1.68 1.72 2jm5A19 LYS 52 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 2jm5A19 LYS 52 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 2jm5A19 SER 53 H -0.07 0.24 -0.79 -0.55 8.46 7.29 2jm5A19 SER 53 HA -0.04 0.04 0.42 -0.75 4.49 4.15 2jm5A19 SER 53 HB2 -0.16 0.24 0.20 -0.04 3.95 4.20 2jm5A19 SER 53 HB3 -0.03 -0.13 0.14 -0.04 3.93 3.86 2jm5A19 LYS 54 H -0.07 0.49 -0.62 -0.55 8.42 7.66 2jm5A19 LYS 54 HA -0.14 0.06 0.08 -0.75 4.32 3.56 2jm5A19 LYS 54 HB2 -0.06 -0.09 0.17 -0.04 1.87 1.85 2jm5A19 LYS 54 HB3 -0.07 0.17 0.10 -0.04 1.79 1.94 2jm5A19 LYS 54 HG2 -0.03 -0.05 0.05 -0.04 1.46 1.38 2jm5A19 LYS 54 HG3 -0.04 0.22 0.05 -0.04 1.46 1.64 2jm5A19 LYS 54 HD2 -0.04 -0.04 -0.22 -0.04 1.69 1.36 2jm5A19 LYS 54 HD3 -0.03 -0.06 -0.08 -0.04 1.68 1.47 2jm5A19 LYS 54 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 2jm5A19 LYS 54 HE3 -0.02 0.10 0.04 -0.04 2.99 3.07 2jm5A19 GLY 55 H -0.07 0.31 -0.79 -0.55 8.43 7.34 2jm5A19 GLY 55 HA2 -0.03 0.20 0.76 -0.51 4.01 4.43 2jm5A19 GLY 55 HA3 -0.02 -0.06 0.33 -0.51 4.01 3.75 2jm5A19 PRO 56 HA -0.03 0.11 0.20 -0.51 4.44 4.21 2jm5A19 PRO 56 HB2 0.04 0.01 0.05 -0.04 2.28 2.33 2jm5A19 PRO 56 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 2jm5A19 PRO 56 HG2 -0.00 0.04 0.12 -0.04 2.03 2.14 2jm5A19 PRO 56 HG3 -0.02 0.10 0.12 -0.04 2.03 2.20 2jm5A19 PRO 56 HD2 -0.00 0.03 0.23 -0.04 3.68 3.90 2jm5A19 PRO 56 HD3 -0.02 0.33 0.41 -0.04 3.65 4.33 2jm5A19 GLN 57 H 0.04 0.10 -0.23 -0.55 8.47 7.84 2jm5A19 GLN 57 HA 0.26 0.19 0.70 -0.75 4.36 4.76 2jm5A19 GLN 57 HB2 0.03 -0.03 0.08 -0.04 2.15 2.19 2jm5A19 GLN 57 HB3 0.03 0.04 0.03 -0.04 2.02 2.07 2jm5A19 GLN 57 HG2 0.03 -0.04 0.00 -0.04 2.40 2.35 2jm5A19 GLN 57 HG3 0.00 0.03 0.02 -0.04 2.39 2.40 2jm5A19 GLN 57 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.90 2jm5A19 GLN 57 HE22 -0.08 0.03 0.01 -0.04 7.69 7.61 2jm5A19 GLN 58 H 0.03 0.04 -0.15 -0.55 8.47 7.85 2jm5A19 GLN 58 HA 0.06 0.01 0.41 -0.75 4.36 4.08 2jm5A19 GLN 58 HB2 0.01 -0.06 0.13 -0.04 2.15 2.19 2jm5A19 GLN 58 HB3 -0.02 0.24 0.20 -0.04 2.02 2.40 2jm5A19 GLN 58 HG2 -0.00 -0.02 0.05 -0.04 2.40 2.38 2jm5A19 GLN 58 HG3 0.01 0.08 -0.07 -0.04 2.39 2.36 2jm5A19 GLN 58 HE21 0.09 -0.15 0.24 -0.04 6.97 7.11 2jm5A19 GLN 58 HE22 0.07 0.02 0.06 -0.04 7.69 7.80 2jm5A19 ILE 59 H -0.00 0.49 -0.35 -0.55 8.25 7.83 2jm5A19 ILE 59 HA -0.06 0.06 0.34 -0.75 4.18 3.76 2jm5A19 ILE 59 HB -0.11 0.22 0.01 -0.04 1.89 1.98 2jm5A19 ILE 59 HG12 -0.09 0.17 -0.23 -0.04 1.49 1.30 2jm5A19 ILE 59 HG13 -0.13 -0.08 -0.22 -0.04 1.21 0.74 2jm5A19 ILE 59 HG23 0.01 -0.02 -0.34 -0.04 0.93 0.54 2jm5A19 ILE 59 HD13 -0.38 0.00 -0.23 -0.04 0.88 0.24 2jm5A19 HIS 60 H 0.15 0.33 -0.24 -0.55 8.41 8.11 2jm5A19 HIS 60 HA 0.05 0.07 0.28 -0.75 4.63 4.28 2jm5A19 HIS 60 HB2 0.03 0.12 0.17 -0.04 3.26 3.54 2jm5A19 HIS 60 HB3 0.02 -0.02 0.04 -0.04 3.20 3.20 2jm5A19 HIS 60 HD2 -0.01 0.08 0.02 -0.04 6.97 7.02 2jm5A19 HIS 60 HE1 -0.01 -0.07 0.02 -0.04 7.75 7.65 2jm5A19 LEU 61 H 0.17 0.32 -0.34 -0.55 8.37 7.97 2jm5A19 LEU 61 HA 0.10 0.05 0.40 -0.75 4.35 4.15 2jm5A19 LEU 61 HB2 0.10 0.07 0.22 -0.04 1.64 1.99 2jm5A19 LEU 61 HB3 0.08 -0.03 0.04 -0.04 1.64 1.69 2jm5A19 LEU 61 HG 0.10 0.29 0.09 -0.04 1.64 2.07 2jm5A19 LEU 61 HD13 0.05 -0.03 -0.02 -0.04 0.93 0.88 2jm5A19 LEU 61 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.85 2jm5A19 LYS 62 H 0.18 0.74 0.12 -0.55 8.42 8.90 2jm5A19 LYS 62 HA 0.16 -0.01 0.34 -0.75 4.32 4.06 2jm5A19 LYS 62 HB2 0.19 0.17 0.19 -0.04 1.87 2.39 2jm5A19 LYS 62 HB3 0.61 0.04 0.09 -0.04 1.79 2.49 2jm5A19 LYS 62 HG2 0.16 -0.04 0.05 -0.04 1.46 1.58 2jm5A19 LYS 62 HG3 0.20 0.05 0.03 -0.04 1.46 1.69 2jm5A19 LYS 62 HD2 0.52 -0.01 -0.08 -0.04 1.69 2.08 2jm5A19 LYS 62 HD3 0.18 -0.10 0.05 -0.04 1.68 1.77 2jm5A19 LYS 62 HE2 0.17 0.05 -0.20 -0.04 2.99 2.97 2jm5A19 LYS 62 HE3 0.13 0.04 -0.06 -0.04 2.99 3.07 2jm5A19 ALA 63 H 0.35 0.78 -0.12 -0.55 8.40 8.86 2jm5A19 ALA 63 HA -0.02 -0.05 0.44 -0.75 4.34 3.96 2jm5A19 ALA 63 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 2jm5A19 LYS 64 H 0.13 0.46 -0.23 -0.55 8.42 8.22 2jm5A19 LYS 64 HA 0.13 -0.03 0.37 -0.75 4.32 4.04 2jm5A19 LYS 64 HB2 0.08 0.28 0.25 -0.04 1.87 2.44 2jm5A19 LYS 64 HB3 0.10 0.13 0.20 -0.04 1.79 2.18 2jm5A19 LYS 64 HG2 0.07 -0.01 0.02 -0.04 1.46 1.50 2jm5A19 LYS 64 HG3 0.11 -0.07 -0.05 -0.04 1.46 1.42 2jm5A19 LYS 64 HD2 0.10 -0.10 0.06 -0.04 1.69 1.72 2jm5A19 LYS 64 HD3 -0.00 0.09 0.01 -0.04 1.68 1.74 2jm5A19 LYS 64 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.94 2jm5A19 LYS 64 HE3 0.05 0.02 -0.01 -0.04 2.99 3.00 2jm5A19 ALA 65 H 0.12 0.48 -0.35 -0.55 8.40 8.10 2jm5A19 ALA 65 HA 0.06 0.03 0.39 -0.75 4.34 4.07 2jm5A19 ALA 65 HB3 0.07 0.05 0.09 -0.04 1.41 1.58 2jm5A19 ILE 66 H 0.07 0.58 -0.04 -0.55 8.25 8.31 2jm5A19 ILE 66 HA 0.10 0.03 0.36 -0.75 4.18 3.93 2jm5A19 ILE 66 HB -0.34 0.08 0.14 -0.04 1.89 1.73 2jm5A19 ILE 66 HG12 -0.02 -0.03 -0.00 -0.04 1.49 1.39 2jm5A19 ILE 66 HG13 -0.01 0.22 0.09 -0.04 1.21 1.47 2jm5A19 ILE 66 HG23 -0.85 -0.03 -0.07 -0.04 0.93 -0.07 2jm5A19 ILE 66 HD13 -0.22 -0.01 -0.21 -0.04 0.88 0.40 2jm5A19 TYR 67 H 0.26 0.77 -0.20 -0.55 8.29 8.56 2jm5A19 TYR 67 HA 0.16 -0.09 0.43 -0.75 4.56 4.31 2jm5A19 TYR 67 HB2 0.23 0.05 0.04 -0.04 3.06 3.34 2jm5A19 TYR 67 HB3 0.10 0.21 0.20 -0.04 2.98 3.45 2jm5A19 TYR 67 HD2 0.13 0.01 -0.06 -0.04 7.15 7.19 2jm5A19 TYR 67 HE2 0.04 -0.01 -0.14 -0.04 6.85 6.70 2jm5A19 GLU 68 H 0.17 0.70 -0.07 -0.55 8.60 8.85 2jm5A19 GLU 68 HA -0.16 -0.03 0.26 -0.75 4.29 3.61 2jm5A19 GLU 68 HB2 0.03 0.13 0.14 -0.04 2.09 2.35 2jm5A19 GLU 68 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.93 2jm5A19 GLU 68 HG2 0.10 -0.08 0.01 -0.04 2.34 2.33 2jm5A19 GLU 68 HG3 0.24 0.18 0.12 -0.04 2.34 2.85 2jm5A19 LYS 69 H -0.06 0.41 -0.37 -0.55 8.42 7.85 2jm5A19 LYS 69 HA -0.24 0.07 0.51 -0.75 4.32 3.91 2jm5A19 LYS 69 HB2 -0.19 0.02 0.06 -0.04 1.87 1.72 2jm5A19 LYS 69 HB3 -0.28 0.03 0.08 -0.04 1.79 1.57 2jm5A19 LYS 69 HG2 -1.39 -0.02 -0.06 -0.04 1.46 -0.05 2jm5A19 LYS 69 HG3 -0.42 -0.03 0.07 -0.04 1.46 1.04 2jm5A19 LYS 69 HD2 -0.16 -0.00 -0.03 -0.04 1.69 1.46 2jm5A19 LYS 69 HD3 -0.18 -0.01 -0.06 -0.04 1.68 1.39 2jm5A19 LYS 69 HE2 -0.30 -0.02 -0.04 -0.04 2.99 2.59 2jm5A19 LYS 69 HE3 -0.20 0.00 -0.02 -0.04 2.99 2.73 2jm5A19 PHE 70 H -0.02 0.23 -0.34 -0.55 8.34 7.66 2jm5A19 PHE 70 HA -0.00 0.14 0.84 -0.75 4.62 4.85 2jm5A19 PHE 70 HB2 -0.03 0.18 0.12 -0.04 3.15 3.37 2jm5A19 PHE 70 HB3 0.33 -0.09 -0.09 -0.04 3.06 3.16 2jm5A19 PHE 70 HD2 -0.06 0.04 0.01 -0.04 7.28 7.23 2jm5A19 PHE 70 HE2 -0.05 -0.05 -0.02 -0.04 7.38 7.23 2jm5A19 PHE 70 HZ -0.03 -0.04 -0.10 -0.04 7.32 7.11 2jm5A19 ILE 71 H 0.12 0.35 0.29 -0.55 8.25 8.46 2jm5A19 ILE 71 HA 0.14 -0.05 0.32 -0.75 4.18 3.83 2jm5A19 ILE 71 HB -0.04 0.08 0.20 -0.04 1.89 2.08 2jm5A19 ILE 71 HG12 0.09 0.09 -0.01 -0.04 1.49 1.62 2jm5A19 ILE 71 HG13 0.61 -0.03 -0.04 -0.04 1.21 1.70 2jm5A19 ILE 71 HG23 0.24 -0.03 -0.01 -0.04 0.93 1.09 2jm5A19 ILE 71 HD13 0.41 -0.03 -0.07 -0.04 0.88 1.16 2jm5A19 GLN 72 H -0.15 0.22 -0.40 -0.55 8.47 7.60 2jm5A19 GLN 72 HA -0.19 0.04 0.43 -0.75 4.36 3.90 2jm5A19 GLN 72 HB2 -0.14 0.16 -0.14 -0.04 2.15 1.99 2jm5A19 GLN 72 HB3 -0.12 -0.29 0.05 -0.04 2.02 1.63 2jm5A19 GLN 72 HG2 -0.47 0.16 -0.12 -0.04 2.40 1.93 2jm5A19 GLN 72 HG3 -0.19 0.08 -0.00 -0.04 2.39 2.24 2jm5A19 GLN 72 HE21 -0.09 0.03 -0.06 -0.04 6.97 6.80 2jm5A19 GLN 72 HE22 -0.00 0.00 -0.05 -0.04 7.69 7.60 2jm5A19 THR 73 H -0.07 0.02 0.18 -0.55 8.28 7.86 2jm5A19 THR 73 HA -0.02 0.26 0.91 -0.75 4.39 4.79 2jm5A19 THR 73 HB -0.01 -0.07 0.16 -0.04 4.32 4.36 2jm5A19 THR 73 HG23 0.01 0.02 -0.00 -0.04 1.22 1.20 2jm5A19 ASP 74 H -0.04 -0.06 0.13 -0.55 8.40 7.89 2jm5A19 ASP 74 HA -0.03 0.22 0.61 -0.75 4.63 4.68 2jm5A19 ASP 74 HB2 -0.02 0.04 0.16 -0.04 2.71 2.85 2jm5A19 ASP 74 HB3 -0.02 -0.05 0.09 -0.04 2.70 2.68 2jm5A19 ALA 75 H -0.06 -0.08 -1.11 -0.55 8.40 6.60 2jm5A19 ALA 75 HA -0.09 0.16 0.25 -0.75 4.34 3.90 2jm5A19 ALA 75 HB3 -0.11 0.00 -0.45 -0.04 1.41 0.81 2jm5A19 PRO 76 HA -0.07 0.05 0.43 -0.51 4.44 4.34 2jm5A19 PRO 76 HB2 -0.13 0.00 -0.02 -0.04 2.28 2.10 2jm5A19 PRO 76 HB3 -0.09 -0.02 0.12 -0.04 2.02 1.99 2jm5A19 PRO 76 HG2 -0.26 0.10 0.16 -0.04 2.03 1.99 2jm5A19 PRO 76 HG3 -0.15 -0.02 0.07 -0.04 2.03 1.90 2jm5A19 PRO 76 HD2 -0.15 0.23 0.31 -0.04 3.68 4.03 2jm5A19 PRO 76 HD3 -0.10 0.09 0.12 -0.04 3.65 3.72 2jm5A19 LYS 77 H -0.15 0.13 -0.45 -0.55 8.42 7.39 2jm5A19 LYS 77 HA -0.06 0.21 0.85 -0.75 4.32 4.57 2jm5A19 LYS 77 HB2 -0.10 0.04 0.22 -0.04 1.87 1.98 2jm5A19 LYS 77 HB3 -0.01 -0.00 0.16 -0.04 1.79 1.90 2jm5A19 LYS 77 HG2 -0.05 0.08 -0.02 -0.04 1.46 1.43 2jm5A19 LYS 77 HG3 -0.12 -0.06 -0.24 -0.04 1.46 1.00 2jm5A19 LYS 77 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2jm5A19 LYS 77 HD3 0.03 -0.02 0.03 -0.04 1.68 1.68 2jm5A19 LYS 77 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.96 2jm5A19 LYS 77 HE3 -0.04 -0.00 -0.04 -0.04 2.99 2.87 2jm5A19 GLU 78 H 0.01 0.27 0.24 -0.55 8.60 8.57 2jm5A19 GLU 78 HA -0.00 0.25 0.33 -0.75 4.29 4.11 2jm5A19 GLU 78 HB2 -0.02 0.43 0.15 -0.04 2.09 2.60 2jm5A19 GLU 78 HB3 -0.00 -0.16 -0.22 -0.04 1.99 1.56 2jm5A19 GLU 78 HG2 -0.00 -0.13 0.22 -0.04 2.34 2.38 2jm5A19 GLU 78 HG3 -0.01 0.11 0.32 -0.04 2.34 2.71 2jm5A19 VAL 79 H 0.00 0.39 0.24 -0.55 8.24 8.33 2jm5A19 VAL 79 HA -0.05 0.09 0.68 -0.75 4.13 4.10 2jm5A19 VAL 79 HB -0.14 0.03 -0.01 -0.04 2.12 1.95 2jm5A19 VAL 79 HG13 -0.72 -0.03 -0.16 -0.04 0.97 0.02 2jm5A19 VAL 79 HG23 0.08 0.05 -0.22 -0.04 0.95 0.82 2jm5A19 ASN 80 H -0.10 0.15 0.02 -0.55 8.53 8.05 2jm5A19 ASN 80 HA -0.03 0.18 0.56 -0.75 4.76 4.72 2jm5A19 ASN 80 HB2 -0.05 -0.05 0.15 -0.04 2.88 2.89 2jm5A19 ASN 80 HB3 -0.02 0.02 0.14 -0.04 2.79 2.89 2jm5A19 ASN 80 HD21 -0.05 -0.07 0.04 -0.04 7.03 6.91 2jm5A19 ASN 80 HD22 -0.02 0.07 -0.02 -0.04 7.74 7.73 2jm5A19 LEU 81 H -0.05 0.70 -0.57 -0.55 8.37 7.90 2jm5A19 LEU 81 HA -0.06 0.02 0.51 -0.75 4.35 4.07 2jm5A19 LEU 81 HB2 -0.23 -0.04 -0.10 -0.04 1.64 1.23 2jm5A19 LEU 81 HB3 -0.04 0.17 -0.01 -0.04 1.64 1.72 2jm5A19 LEU 81 HG 0.04 0.11 -0.15 -0.04 1.64 1.60 2jm5A19 LEU 81 HD13 0.02 -0.05 0.03 -0.04 0.93 0.89 2jm5A19 LEU 81 HD23 0.12 0.02 -0.10 -0.04 0.89 0.88 2jm5A19 ASP 82 H 0.04 0.11 0.14 -0.55 8.40 8.13 2jm5A19 ASP 82 HA 0.10 0.10 0.48 -0.75 4.63 4.55 2jm5A19 ASP 82 HB2 0.08 0.14 0.16 -0.04 2.71 3.04 2jm5A19 ASP 82 HB3 0.09 -0.05 0.15 -0.04 2.70 2.84 2jm5A19 PHE 83 H 0.23 0.19 0.21 -0.55 8.34 8.43 2jm5A19 PHE 83 HA 0.04 0.19 0.36 -0.75 4.62 4.45 2jm5A19 PHE 83 HB2 0.03 0.10 0.17 -0.04 3.15 3.41 2jm5A19 PHE 83 HB3 0.06 -0.06 0.16 -0.04 3.06 3.18 2jm5A19 PHE 83 HD2 0.05 0.00 -0.02 -0.04 7.28 7.27 2jm5A19 PHE 83 HE2 0.04 0.02 -0.02 -0.04 7.38 7.38 2jm5A19 PHE 83 HZ 0.03 0.03 -0.01 -0.04 7.32 7.32 2jm5A19 HIS 84 H 0.27 0.09 -0.10 -0.55 8.41 8.12 2jm5A19 HIS 84 HA -0.10 0.15 0.43 -0.75 4.63 4.35 2jm5A19 HIS 84 HB2 0.10 0.05 0.07 -0.04 3.26 3.45 2jm5A19 HIS 84 HB3 0.06 -0.03 0.04 -0.04 3.20 3.22 2jm5A19 HIS 84 HD2 0.03 -0.02 -0.14 -0.04 6.97 6.80 2jm5A19 HIS 84 HE1 0.01 0.05 -0.01 -0.04 7.75 7.75 2jm5A19 THR 85 H 0.09 0.03 -0.36 -0.55 8.28 7.48 2jm5A19 THR 85 HA -0.05 0.07 0.42 -0.75 4.39 4.07 2jm5A19 THR 85 HB 0.07 0.16 0.06 -0.04 4.32 4.57 2jm5A19 THR 85 HG23 0.11 -0.00 -0.21 -0.04 1.22 1.07 2jm5A19 LYS 86 H -0.00 0.65 -0.13 -0.55 8.42 8.38 2jm5A19 LYS 86 HA 0.06 0.01 0.38 -0.75 4.32 4.01 2jm5A19 LYS 86 HB2 -0.13 0.12 0.12 -0.04 1.87 1.94 2jm5A19 LYS 86 HB3 -0.02 0.04 0.02 -0.04 1.79 1.79 2jm5A19 LYS 86 HG2 0.03 0.05 0.02 -0.04 1.46 1.52 2jm5A19 LYS 86 HG3 0.03 0.09 -0.18 -0.04 1.46 1.36 2jm5A19 LYS 86 HD2 0.06 0.10 -0.05 -0.04 1.69 1.75 2jm5A19 LYS 86 HD3 0.09 -0.13 -0.06 -0.04 1.68 1.54 2jm5A19 LYS 86 HE2 0.08 -0.06 -0.00 -0.04 2.99 2.97 2jm5A19 LYS 86 HE3 -0.01 -0.06 -0.00 -0.04 2.99 2.88 2jm5A19 GLU 87 H -0.22 0.41 -0.34 -0.55 8.60 7.91 2jm5A19 GLU 87 HA -0.15 0.03 0.31 -0.75 4.29 3.72 2jm5A19 GLU 87 HB2 -0.38 0.03 0.12 -0.04 2.09 1.82 2jm5A19 GLU 87 HB3 -0.33 0.22 0.22 -0.04 1.99 2.07 2jm5A19 GLU 87 HG2 -0.14 0.01 -0.29 -0.04 2.34 1.87 2jm5A19 GLU 87 HG3 -0.13 -0.01 -0.01 -0.04 2.34 2.15 2jm5A19 VAL 88 H -0.24 0.48 -0.13 -0.55 8.24 7.80 2jm5A19 VAL 88 HA -0.12 0.05 0.31 -0.75 4.13 3.62 2jm5A19 VAL 88 HB -0.11 0.03 0.14 -0.04 2.12 2.14 2jm5A19 VAL 88 HG13 -0.06 -0.00 -0.02 -0.04 0.97 0.85 2jm5A19 VAL 88 HG23 -0.37 0.08 0.06 -0.04 0.95 0.68 2jm5A19 ILE 89 H -0.02 0.46 -0.25 -0.55 8.25 7.89 2jm5A19 ILE 89 HA -0.06 0.05 0.30 -0.75 4.18 3.72 2jm5A19 ILE 89 HB 0.19 0.20 0.15 -0.04 1.89 2.38 2jm5A19 ILE 89 HG12 0.05 0.02 0.01 -0.04 1.49 1.53 2jm5A19 ILE 89 HG13 0.07 0.30 0.09 -0.04 1.21 1.62 2jm5A19 ILE 89 HG23 0.24 -0.02 -0.13 -0.04 0.93 0.98 2jm5A19 ILE 89 HD13 0.36 -0.05 -0.08 -0.04 0.88 1.07 2jm5A19 THR 90 H 0.06 0.68 -0.08 -0.55 8.28 8.40 2jm5A19 THR 90 HA 0.12 -0.01 0.32 -0.75 4.39 4.06 2jm5A19 THR 90 HB 0.11 -0.06 0.07 -0.04 4.32 4.41 2jm5A19 THR 90 HG23 0.19 0.05 -0.02 -0.04 1.22 1.40 2jm5A19 ASN 91 H -0.04 0.38 -0.52 -0.55 8.53 7.81 2jm5A19 ASN 91 HA -0.04 0.11 0.75 -0.75 4.76 4.82 2jm5A19 ASN 91 HB2 -0.05 0.08 0.07 -0.04 2.88 2.94 2jm5A19 ASN 91 HB3 -0.03 -0.06 0.11 -0.04 2.79 2.77 2jm5A19 ASN 91 HD21 -0.06 0.29 -0.08 -0.04 7.03 7.14 2jm5A19 ASN 91 HD22 -0.04 -0.10 -0.06 -0.04 7.74 7.50 2jm5A19 SER 92 H -0.09 0.39 -0.17 -0.55 8.46 8.05 2jm5A19 SER 92 HA -0.07 0.18 0.95 -0.75 4.49 4.80 2jm5A19 SER 92 HB2 -0.06 -0.02 -0.06 -0.04 3.95 3.76 2jm5A19 SER 92 HB3 -0.10 0.00 0.06 -0.04 3.93 3.86 2jm5A19 ILE 93 H -0.17 0.24 -0.13 -0.55 8.25 7.64 2jm5A19 ILE 93 HA -0.24 0.10 0.66 -0.75 4.18 3.94 2jm5A19 ILE 93 HB -0.59 0.10 -0.01 -0.04 1.89 1.36 2jm5A19 ILE 93 HG12 -1.02 -0.03 -0.07 -0.04 1.49 0.32 2jm5A19 ILE 93 HG13 -0.29 0.02 -0.08 -0.04 1.21 0.82 2jm5A19 ILE 93 HG23 -0.60 0.03 -0.07 -0.04 0.93 0.26 2jm5A19 ILE 93 HD13 -0.14 -0.03 -0.19 -0.04 0.88 0.47 2jm5A19 THR 94 H -0.12 0.11 -0.19 -0.55 8.28 7.53 2jm5A19 THR 94 HA -0.01 0.07 0.42 -0.75 4.39 4.11 2jm5A19 THR 94 HB -0.04 -0.00 0.05 -0.04 4.32 4.29 2jm5A19 THR 94 HG23 -0.03 0.01 -0.12 -0.04 1.22 1.03 2jm5A19 GLN 95 H -0.08 0.07 -0.99 -0.55 8.47 6.93 2jm5A19 GLN 95 HA -0.04 0.14 0.66 -0.75 4.36 4.37 2jm5A19 GLN 95 HB2 -0.03 -0.04 0.08 -0.04 2.15 2.12 2jm5A19 GLN 95 HB3 -0.03 -0.01 0.09 -0.04 2.02 2.04 2jm5A19 GLN 95 HG2 0.06 0.05 0.00 -0.04 2.40 2.47 2jm5A19 GLN 95 HG3 0.01 -0.07 -0.53 -0.04 2.39 1.77 2jm5A19 GLN 95 HE21 0.01 0.01 -0.06 -0.04 6.97 6.89 2jm5A19 GLN 95 HE22 0.00 -0.04 -0.02 -0.04 7.69 7.60 2jm5A19 PRO 96 HA -0.15 0.18 0.58 -0.51 4.44 4.54 2jm5A19 PRO 96 HB2 -0.03 -0.03 0.04 -0.04 2.28 2.23 2jm5A19 PRO 96 HB3 -0.19 0.04 0.10 -0.04 2.02 1.94 2jm5A19 PRO 96 HG2 -0.33 -0.05 -0.22 -0.04 2.03 1.38 2jm5A19 PRO 96 HG3 -0.14 0.08 -0.09 -0.04 2.03 1.85 2jm5A19 PRO 96 HD2 -0.67 0.07 0.04 -0.04 3.68 3.08 2jm5A19 PRO 96 HD3 -0.15 0.34 -0.32 -0.04 3.65 3.48 2jm5A19 THR 97 H -0.04 0.09 0.15 -0.55 8.28 7.93 2jm5A19 THR 97 HA -0.06 0.22 0.64 -0.75 4.39 4.44 2jm5A19 THR 97 HB -0.01 -0.17 0.08 -0.04 4.32 4.19 2jm5A19 THR 97 HG23 -0.04 0.05 -0.17 -0.04 1.22 1.02 2jm5A19 LEU 98 H -0.02 0.18 0.07 -0.55 8.37 8.05 2jm5A19 LEU 98 HA -0.19 0.16 0.20 -0.75 4.35 3.78 2jm5A19 LEU 98 HB2 -0.04 -0.00 0.12 -0.04 1.64 1.68 2jm5A19 LEU 98 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.56 2jm5A19 LEU 98 HG -0.05 0.00 0.08 -0.04 1.64 1.63 2jm5A19 LEU 98 HD13 -0.14 0.02 -0.03 -0.04 0.93 0.74 2jm5A19 LEU 98 HD23 -0.05 0.01 0.02 -0.04 0.89 0.83 2jm5A19 HIS 99 H 0.15 0.09 -0.40 -0.55 8.41 7.70 2jm5A19 HIS 99 HA 0.29 0.21 0.55 -0.75 4.63 4.92 2jm5A19 HIS 99 HB2 0.03 0.03 0.01 -0.04 3.26 3.29 2jm5A19 HIS 99 HB3 0.05 -0.15 0.15 -0.04 3.20 3.21 2jm5A19 HIS 99 HD2 0.10 0.26 0.04 -0.04 6.97 7.32 2jm5A19 HIS 99 HE1 -0.02 -0.01 -0.07 -0.04 7.75 7.60 2jm5A19 SER 100 H 0.24 0.44 -0.13 -0.55 8.46 8.46 2jm5A19 SER 100 HA -0.16 0.10 0.46 -0.75 4.49 4.15 2jm5A19 SER 100 HB2 -1.32 0.00 0.07 -0.04 3.95 2.66 2jm5A19 SER 100 HB3 -0.61 0.12 0.09 -0.04 3.93 3.49 2jm5A19 PHE 101 H -0.17 0.13 -0.32 -0.55 8.34 7.43 2jm5A19 PHE 101 HA 0.00 0.23 0.59 -0.75 4.62 4.70 2jm5A19 PHE 101 HB2 -0.27 0.04 -0.04 -0.04 3.15 2.83 2jm5A19 PHE 101 HB3 -0.07 -0.01 0.04 -0.04 3.06 2.97 2jm5A19 PHE 101 HD2 -0.27 -0.00 -0.06 -0.04 7.28 6.90 2jm5A19 PHE 101 HE2 -0.51 0.04 -0.05 -0.04 7.38 6.82 2jm5A19 PHE 101 HZ -0.19 0.30 0.10 -0.04 7.32 7.49 2jm5A19 ASP 102 H 0.06 0.46 -0.76 -0.55 8.40 7.61 2jm5A19 ASP 102 HA 0.25 0.05 0.27 -0.75 4.63 4.45 2jm5A19 ASP 102 HB2 0.17 0.16 0.14 -0.04 2.71 3.14 2jm5A19 ASP 102 HB3 0.07 0.01 0.08 -0.04 2.70 2.82 2jm5A19 ALA 103 H 0.09 0.24 -0.24 -0.55 8.40 7.95 2jm5A19 ALA 103 HA 0.08 0.11 0.38 -0.75 4.34 4.15 2jm5A19 ALA 103 HB3 0.07 0.04 0.05 -0.04 1.41 1.53 2jm5A19 ALA 104 H 0.19 0.21 -0.43 -0.55 8.40 7.82 2jm5A19 ALA 104 HA 0.19 0.00 0.41 -0.75 4.34 4.19 2jm5A19 ALA 104 HB3 0.42 0.05 0.03 -0.04 1.41 1.86 2jm5A19 GLN 105 H 0.24 0.46 -0.24 -0.55 8.47 8.39 2jm5A19 GLN 105 HA 0.50 0.04 0.52 -0.75 4.36 4.65 2jm5A19 GLN 105 HB2 0.11 0.23 0.15 -0.04 2.15 2.60 2jm5A19 GLN 105 HB3 -0.11 -0.00 -0.06 -0.04 2.02 1.81 2jm5A19 GLN 105 HG2 0.12 0.04 -0.04 -0.04 2.40 2.48 2jm5A19 GLN 105 HG3 0.18 -0.04 0.02 -0.04 2.39 2.51 2jm5A19 GLN 105 HE21 0.22 -0.04 -0.16 -0.04 6.97 6.95 2jm5A19 GLN 105 HE22 -0.07 -0.05 -0.15 -0.04 7.69 7.38 2jm5A19 SER 106 H 0.11 0.39 -0.17 -0.55 8.46 8.24 2jm5A19 SER 106 HA 0.05 0.03 0.36 -0.75 4.49 4.18 2jm5A19 SER 106 HB2 0.08 0.19 0.18 -0.04 3.95 4.36 2jm5A19 SER 106 HB3 0.04 -0.02 0.07 -0.04 3.93 3.98 2jm5A19 ARG 107 H 0.16 0.40 -0.22 -0.55 8.46 8.24 2jm5A19 ARG 107 HA 0.11 0.03 0.40 -0.75 4.34 4.12 2jm5A19 ARG 107 HB2 0.10 0.14 0.22 -0.04 1.90 2.32 2jm5A19 ARG 107 HB3 0.06 -0.08 0.11 -0.04 1.80 1.84 2jm5A19 ARG 107 HG2 0.11 0.39 0.08 -0.04 1.67 2.21 2jm5A19 ARG 107 HG3 0.09 -0.13 0.06 -0.04 1.67 1.65 2jm5A19 ARG 107 HD2 0.08 -0.05 0.08 -0.04 3.22 3.29 2jm5A19 ARG 107 HD3 0.09 0.01 0.01 -0.04 3.22 3.29 2jm5A19 VAL 108 H 0.23 0.59 -0.14 -0.55 8.24 8.38 2jm5A19 VAL 108 HA 0.07 0.06 0.41 -0.75 4.13 3.92 2jm5A19 VAL 108 HB 0.52 0.09 0.14 -0.04 2.12 2.84 2jm5A19 VAL 108 HG13 -0.01 0.05 -0.06 -0.04 0.97 0.91 2jm5A19 VAL 108 HG23 -0.46 0.03 -0.00 -0.04 0.95 0.48 2jm5A19 TYR 109 H 0.46 0.65 -0.16 -0.55 8.29 8.69 2jm5A19 TYR 109 HA 0.56 0.02 0.47 -0.75 4.56 4.86 2jm5A19 TYR 109 HB2 0.02 -0.00 0.07 -0.04 3.06 3.11 2jm5A19 TYR 109 HB3 0.08 0.11 0.20 -0.04 2.98 3.33 2jm5A19 TYR 109 HD2 0.01 0.06 -0.05 -0.04 7.15 7.12 2jm5A19 TYR 109 HE2 -0.05 -0.01 -0.11 -0.04 6.85 6.64 2jm5A19 GLN 110 H 0.27 0.66 -0.07 -0.55 8.47 8.78 2jm5A19 GLN 110 HA -0.20 -0.02 0.39 -0.75 4.36 3.78 2jm5A19 GLN 110 HB2 0.03 -0.03 0.05 -0.04 2.15 2.16 2jm5A19 GLN 110 HB3 0.17 -0.01 0.11 -0.04 2.02 2.25 2jm5A19 GLN 110 HG2 0.15 0.39 0.21 -0.04 2.40 3.11 2jm5A19 GLN 110 HG3 0.07 0.10 0.11 -0.04 2.39 2.63 2jm5A19 GLN 110 HE21 0.11 0.04 -0.09 -0.04 6.97 6.98 2jm5A19 GLN 110 HE22 0.07 -0.03 -0.03 -0.04 7.69 7.65 2jm5A19 LEU 111 H 0.05 0.51 -0.18 -0.55 8.37 8.21 2jm5A19 LEU 111 HA -0.01 0.02 0.39 -0.75 4.35 4.00 2jm5A19 LEU 111 HB2 0.02 0.15 0.18 -0.04 1.64 1.95 2jm5A19 LEU 111 HB3 0.04 0.10 0.27 -0.04 1.64 2.00 2jm5A19 LEU 111 HG -0.00 -0.05 -0.16 -0.04 1.64 1.39 2jm5A19 LEU 111 HD13 -0.00 0.01 0.05 -0.04 0.93 0.95 2jm5A19 LEU 111 HD23 -0.04 -0.00 0.01 -0.04 0.89 0.82 2jm5A19 MET 112 H 0.00 0.71 -0.12 -0.55 8.47 8.51 2jm5A19 MET 112 HA 0.03 -0.03 0.44 -0.75 4.52 4.21 2jm5A19 MET 112 HB2 0.06 0.15 0.16 -0.04 2.15 2.49 2jm5A19 MET 112 HB3 0.22 -0.08 0.05 -0.04 2.03 2.19 2jm5A19 MET 112 HG2 0.17 -0.05 0.04 -0.04 2.63 2.75 2jm5A19 MET 112 HG3 0.12 0.18 0.09 -0.04 2.56 2.91 2jm5A19 MET 112 HE3 0.51 0.02 -0.13 -0.04 2.10 2.45 2jm5A19 GLU 113 H -0.55 0.60 -0.19 -0.55 8.60 7.91 2jm5A19 GLU 113 HA -1.26 -0.04 0.45 -0.75 4.29 2.69 2jm5A19 GLU 113 HB2 -1.02 0.05 0.11 -0.04 2.09 1.20 2jm5A19 GLU 113 HB3 -0.43 0.05 0.28 -0.04 1.99 1.85 2jm5A19 GLU 113 HG2 -0.34 0.06 -0.09 -0.04 2.34 1.93 2jm5A19 GLU 113 HG3 -0.84 -0.09 0.05 -0.04 2.34 1.42 2jm5A19 GLN 114 H -0.19 0.71 0.12 -0.55 8.47 8.56 2jm5A19 GLN 114 HA -0.02 0.04 0.16 -0.75 4.36 3.78 2jm5A19 GLN 114 HB2 -0.01 -0.00 0.16 -0.04 2.15 2.25 2jm5A19 GLN 114 HB3 -0.04 -0.06 0.11 -0.04 2.02 1.99 2jm5A19 GLN 114 HG2 -0.02 -0.08 0.01 -0.04 2.40 2.27 2jm5A19 GLN 114 HG3 -0.06 0.42 0.12 -0.04 2.39 2.83 2jm5A19 GLN 114 HE21 -0.04 0.29 0.12 -0.04 6.97 7.29 2jm5A19 GLN 114 HE22 -0.01 -0.08 -0.05 -0.04 7.69 7.51 2jm5A19 ASP 115 H -0.06 0.12 -0.82 -0.55 8.40 7.09 2jm5A19 ASP 115 HA 0.02 0.21 1.08 -0.75 4.63 5.18 2jm5A19 ASP 115 HB2 0.00 -0.03 -0.02 -0.04 2.71 2.63 2jm5A19 ASP 115 HB3 0.01 0.14 0.16 -0.04 2.70 2.97 2jm5A19 SER 116 H 0.04 0.37 0.24 -0.55 8.46 8.57 2jm5A19 SER 116 HA 0.21 0.11 0.52 -0.75 4.49 4.58 2jm5A19 SER 116 HB2 0.16 -0.01 0.11 -0.04 3.95 4.17 2jm5A19 SER 116 HB3 0.37 0.08 0.24 -0.04 3.93 4.58 2jm5A19 TYR 117 H 0.06 0.67 0.30 -0.55 8.29 8.76 2jm5A19 TYR 117 HA 0.15 -0.02 0.31 -0.75 4.56 4.25 2jm5A19 TYR 117 HB2 -0.78 -0.09 0.13 -0.04 3.06 2.28 2jm5A19 TYR 117 HB3 -0.35 0.59 0.44 -0.04 2.98 3.61 2jm5A19 TYR 117 HD2 0.01 0.04 -0.04 -0.04 7.15 7.12 2jm5A19 TYR 117 HE2 0.07 0.23 -0.06 -0.04 6.85 7.04 2jm5A19 THR 118 H 0.06 0.25 -0.31 -0.55 8.28 7.72 2jm5A19 THR 118 HA -0.25 0.10 0.40 -0.75 4.39 3.89 2jm5A19 THR 118 HB -0.03 0.01 -0.02 -0.04 4.32 4.24 2jm5A19 THR 118 HG23 0.03 0.02 -0.03 -0.04 1.22 1.19 2jm5A19 ARG 119 H 0.07 0.22 -0.29 -0.55 8.46 7.90 2jm5A19 ARG 119 HA 0.05 0.06 0.29 -0.75 4.34 3.98 2jm5A19 ARG 119 HB2 0.15 0.09 0.15 -0.04 1.90 2.25 2jm5A19 ARG 119 HB3 0.41 0.09 0.13 -0.04 1.80 2.39 2jm5A19 ARG 119 HG2 0.37 -0.04 -0.08 -0.04 1.67 1.88 2jm5A19 ARG 119 HG3 0.14 0.00 0.03 -0.04 1.67 1.80 2jm5A19 ARG 119 HD2 0.13 0.03 0.03 -0.04 3.22 3.37 2jm5A19 ARG 119 HD3 0.21 -0.02 -0.01 -0.04 3.22 3.36 2jm5A19 PHE 120 H 0.01 0.64 -0.12 -0.55 8.34 8.32 2jm5A19 PHE 120 HA -1.51 -0.05 0.43 -0.75 4.62 2.74 2jm5A19 PHE 120 HB2 -0.57 -0.03 0.05 -0.04 3.15 2.57 2jm5A19 PHE 120 HB3 -0.16 0.18 0.17 -0.04 3.06 3.21 2jm5A19 PHE 120 HD2 -0.42 0.05 -0.05 -0.04 7.28 6.82 2jm5A19 PHE 120 HE2 0.20 0.02 -0.23 -0.04 7.38 7.33 2jm5A19 PHE 120 HZ 0.46 -0.01 -0.08 -0.04 7.32 7.66 2jm5A19 LEU 121 H -0.27 0.50 -0.26 -0.55 8.37 7.79 2jm5A19 LEU 121 HA -0.95 -0.04 0.27 -0.75 4.35 2.88 2jm5A19 LEU 121 HB2 -0.31 0.15 0.14 -0.04 1.64 1.58 2jm5A19 LEU 121 HB3 -0.36 -0.04 0.06 -0.04 1.64 1.27 2jm5A19 LEU 121 HG -0.70 0.37 0.12 -0.04 1.64 1.38 2jm5A19 LEU 121 HD13 -0.56 -0.02 0.01 -0.04 0.93 0.32 2jm5A19 LEU 121 HD23 -0.92 -0.03 -0.11 -0.04 0.89 -0.20 2jm5A19 LYS 122 H -0.15 0.32 -0.44 -0.55 8.42 7.60 2jm5A19 LYS 122 HA -0.02 0.20 0.96 -0.75 4.32 4.70 2jm5A19 LYS 122 HB2 -0.04 0.06 0.06 -0.04 1.87 1.92 2jm5A19 LYS 122 HB3 -0.01 -0.07 0.14 -0.04 1.79 1.82 2jm5A19 LYS 122 HG2 -0.02 -0.05 -0.00 -0.04 1.46 1.35 2jm5A19 LYS 122 HG3 -0.01 -0.01 0.06 -0.04 1.46 1.45 2jm5A19 LYS 122 HD2 -0.04 0.20 -0.53 -0.04 1.69 1.28 2jm5A19 LYS 122 HD3 -0.06 -0.01 -0.15 -0.04 1.68 1.43 2jm5A19 LYS 122 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 2jm5A19 LYS 122 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 2jm5A19 SER 123 H -0.15 0.40 -0.18 -0.55 8.46 7.98 2jm5A19 SER 123 HA 0.07 0.13 0.75 -0.75 4.49 4.68 2jm5A19 SER 123 HB2 0.23 -0.12 0.17 -0.04 3.95 4.19 2jm5A19 SER 123 HB3 0.20 0.18 0.13 -0.04 3.93 4.40 2jm5A19 ASP 124 H 0.05 0.20 0.18 -0.55 8.40 8.28 2jm5A19 ASP 124 HA 0.00 0.15 0.37 -0.75 4.63 4.39 2jm5A19 ASP 124 HB2 0.01 0.05 0.08 -0.04 2.71 2.82 2jm5A19 ASP 124 HB3 0.03 0.04 0.14 -0.04 2.70 2.86 2jm5A19 ILE 125 H 0.06 0.03 -0.32 -0.55 8.25 7.48 2jm5A19 ILE 125 HA 0.06 0.09 0.37 -0.75 4.18 3.95 2jm5A19 ILE 125 HB 0.12 -0.04 0.10 -0.04 1.89 2.04 2jm5A19 ILE 125 HG12 0.13 0.03 0.01 -0.04 1.49 1.62 2jm5A19 ILE 125 HG13 0.14 -0.06 0.04 -0.04 1.21 1.28 2jm5A19 ILE 125 HG23 0.21 0.03 -0.10 -0.04 0.93 1.02 2jm5A19 ILE 125 HD13 0.30 0.03 -0.02 -0.04 0.88 1.15 2jm5A19 TYR 126 H -0.15 0.22 -0.09 -0.55 8.29 7.72 2jm5A19 TYR 126 HA -0.19 0.01 0.40 -0.75 4.56 4.02 2jm5A19 TYR 126 HB2 -1.36 -0.05 -0.03 -0.04 3.06 1.58 2jm5A19 TYR 126 HB3 -0.47 0.24 0.11 -0.04 2.98 2.82 2jm5A19 TYR 126 HD2 -0.11 0.17 -0.04 -0.04 7.15 7.13 2jm5A19 TYR 126 HE2 0.13 0.05 -0.04 -0.04 6.85 6.95 2jm5A19 LEU 127 H -0.05 0.55 -0.25 -0.55 8.37 8.07 2jm5A19 LEU 127 HA -0.16 0.06 0.39 -0.75 4.35 3.90 2jm5A19 LEU 127 HB2 -0.03 -0.01 0.02 -0.04 1.64 1.57 2jm5A19 LEU 127 HB3 -0.04 -0.02 0.03 -0.04 1.64 1.56 2jm5A19 LEU 127 HG -0.01 0.26 -0.14 -0.04 1.64 1.71 2jm5A19 LEU 127 HD13 -0.01 -0.04 -0.15 -0.04 0.93 0.70 2jm5A19 LEU 127 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.84 2jm5A19 ASP 128 H -0.07 0.31 -0.57 -0.55 8.40 7.52 2jm5A19 ASP 128 HA -0.05 0.10 0.68 -0.75 4.63 4.60 2jm5A19 ASP 128 HB2 -0.01 0.04 0.13 -0.04 2.71 2.83 2jm5A19 ASP 128 HB3 -0.00 0.15 0.22 -0.04 2.70 3.02 2jm5A19 LEU 129 H -0.15 0.34 -0.17 -0.55 8.37 7.84 2jm5A19 LEU 129 HA -0.08 0.04 0.54 -0.75 4.35 4.10 2jm5A19 LEU 129 HB2 -0.45 0.13 0.06 -0.04 1.64 1.34 2jm5A19 LEU 129 HB3 -0.17 -0.10 0.04 -0.04 1.64 1.37 2jm5A19 LEU 129 HG 0.04 0.32 0.10 -0.04 1.64 2.05 2jm5A19 LEU 129 HD13 0.59 -0.04 -0.03 -0.04 0.93 1.41 2jm5A19 LEU 129 HD23 0.22 -0.03 -0.02 -0.04 0.89 1.02 2jm5A19 MET 130 H -0.33 0.40 -0.26 -0.55 8.47 7.74 2jm5A19 MET 130 HA -0.24 0.00 0.59 -0.75 4.52 4.11 2jm5A19 MET 130 HB2 -0.17 0.26 0.01 -0.04 2.15 2.21 2jm5A19 MET 130 HB3 -0.15 0.07 0.02 -0.04 2.03 1.92 2jm5A19 MET 130 HG2 -0.65 0.23 0.01 -0.04 2.63 2.18 2jm5A19 MET 130 HG3 -0.19 -0.03 -0.03 -0.04 2.56 2.27 2jm5A19 MET 130 HE3 -0.51 -0.02 -0.16 -0.04 2.10 1.36 2jm5A19 GLU 131 H -0.13 0.10 -0.63 -0.55 8.60 7.40 2jm5A19 GLU 131 HA -0.06 0.06 0.42 -0.75 4.29 3.96 2jm5A19 GLU 131 HB2 -0.06 0.10 -0.12 -0.04 2.09 1.97 2jm5A19 GLU 131 HB3 -0.07 -0.03 0.19 -0.04 1.99 2.04 2jm5A19 GLU 131 HG2 -0.04 -0.06 0.01 -0.04 2.34 2.22 2jm5A19 GLU 131 HG3 -0.04 -0.01 -0.08 -0.04 2.34 2.18 2jm5A19 GLY 132 H -0.06 0.30 0.45 -0.55 8.43 8.57 2jm5A19 GLY 132 HA2 -0.04 0.11 0.47 -0.51 4.01 4.03 2jm5A19 GLY 132 HA3 -0.04 -0.04 0.28 -0.51 4.01 3.70 2jm5A19 ARG 133 H -0.07 0.62 0.27 -0.55 8.46 8.72 2jm5A19 ARG 133 HA -0.04 0.18 0.96 -0.75 4.34 4.68 2jm5A19 ARG 133 HB2 -0.07 0.10 0.20 -0.04 1.90 2.09 2jm5A19 ARG 133 HB3 -0.05 -0.06 0.09 -0.04 1.80 1.74 2jm5A19 ARG 133 HG2 -0.04 0.05 -0.04 -0.04 1.67 1.59 2jm5A19 ARG 133 HG3 -0.05 -0.09 -0.07 -0.04 1.67 1.42 2jm5A19 ARG 133 HD2 -0.05 0.01 0.06 -0.04 3.22 3.19 2jm5A19 ARG 133 HD3 -0.04 -0.03 0.03 -0.04 3.22 3.14 2jm5A19 PRO 134 HA -0.04 0.16 0.28 -0.51 4.44 4.33 2jm5A19 PRO 134 HB2 -0.02 0.00 0.06 -0.04 2.28 2.28 2jm5A19 PRO 134 HB3 -0.02 0.05 0.05 -0.04 2.02 2.05 2jm5A19 PRO 134 HG2 -0.02 0.02 0.06 -0.04 2.03 2.05 2jm5A19 PRO 134 HG3 -0.02 0.07 0.02 -0.04 2.03 2.06 2jm5A19 PRO 134 HD2 -0.03 0.07 0.15 -0.04 3.68 3.83 2jm5A19 PRO 134 HD3 -0.03 0.21 0.23 -0.04 3.65 4.02