============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 9 1.000 2.651 0.931 -5.306 -99.200 -91.000 PHE 14 1.000 7.915 6.930 -1.743 -99.200 -91.000 TYR 18 0.840 13.935 5.771 2.638 -99.200 -91.000 HIS 26 0.900 3.083 -1.506 10.964 -99.200 -91.000 PHE 27 1.000 7.088 -3.873 3.548 -99.200 -91.000 TYR 28 0.840 0.027 0.853 6.706 -99.200 -91.000 TRP 41 1.040 -5.190 -0.434 -0.116 -99.200 -91.000 TRP6 41 1.020 -3.235 -1.141 0.987 -99.200 -91.000 HIS 62 0.900 4.934 2.106 -1.678 -99.200 -91.000 PHE 63 1.000 -0.867 3.576 2.370 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jm3A13 GLY 1 HA2 0.01 -0.03 0.14 -0.51 4.01 3.62 2jm3A13 GLY 1 HA3 0.02 -0.17 0.21 -0.51 4.01 3.56 2jm3A13 SER 2 H 0.01 0.05 0.09 -0.55 8.46 8.06 2jm3A13 SER 2 HA 0.00 0.07 0.55 -0.75 4.49 4.36 2jm3A13 SER 2 HB2 0.00 0.01 -0.04 -0.04 3.95 3.88 2jm3A13 SER 2 HB3 0.00 -0.01 0.10 -0.04 3.93 3.98 2jm3A13 MET 3 H -0.00 0.01 -0.07 -0.55 8.47 7.86 2jm3A13 MET 3 HA -0.02 0.12 0.75 -0.75 4.52 4.62 2jm3A13 MET 3 HB2 -0.01 -0.07 0.14 -0.04 2.15 2.17 2jm3A13 MET 3 HB3 -0.05 0.18 0.04 -0.04 2.03 2.15 2jm3A13 MET 3 HG2 -0.06 -0.04 0.10 -0.04 2.63 2.59 2jm3A13 MET 3 HG3 -0.03 0.02 0.06 -0.04 2.56 2.57 2jm3A13 MET 3 HE3 -0.01 0.02 0.14 -0.04 2.10 2.21 2jm3A13 PRO 4 HA -0.01 0.16 0.41 -0.51 4.44 4.49 2jm3A13 PRO 4 HB2 -0.03 0.00 -0.03 -0.04 2.28 2.18 2jm3A13 PRO 4 HB3 -0.02 0.03 0.09 -0.04 2.02 2.09 2jm3A13 PRO 4 HG2 -0.07 -0.03 0.08 -0.04 2.03 1.98 2jm3A13 PRO 4 HG3 -0.03 0.03 0.08 -0.04 2.03 2.07 2jm3A13 PRO 4 HD2 -0.05 0.02 0.26 -0.04 3.68 3.88 2jm3A13 PRO 4 HD3 -0.02 0.22 0.20 -0.04 3.65 4.00 2jm3A13 THR 5 H -0.11 0.04 -0.18 -0.55 8.28 7.49 2jm3A13 THR 5 HA -0.09 0.20 0.81 -0.75 4.39 4.56 2jm3A13 THR 5 HB -1.12 -0.07 -0.09 -0.04 4.32 3.00 2jm3A13 THR 5 HG23 -0.37 0.00 -0.07 -0.04 1.22 0.74 2jm3A13 THR 6 H 0.17 0.29 0.12 -0.55 8.28 8.32 2jm3A13 THR 6 HA 0.16 -0.02 0.61 -0.75 4.39 4.39 2jm3A13 THR 6 HB 0.11 0.06 0.02 -0.04 4.32 4.47 2jm3A13 THR 6 HG23 0.08 0.00 0.06 -0.04 1.22 1.33 2jm3A13 CYS 7 H 0.29 0.07 0.15 -0.55 8.50 8.47 2jm3A13 CYS 7 HA 0.16 0.21 0.66 -0.75 4.58 4.86 2jm3A13 CYS 7 HB2 0.23 -0.04 0.20 -0.04 2.97 3.32 2jm3A13 CYS 7 HB3 0.17 0.03 0.20 -0.04 2.97 3.33 2jm3A13 GLY 8 H 0.10 0.24 0.29 -0.55 8.43 8.51 2jm3A13 GLY 8 HA2 0.07 0.23 0.78 -0.51 4.01 4.58 2jm3A13 GLY 8 HA3 0.08 -0.00 0.34 -0.51 4.01 3.91 2jm3A13 PHE 9 H 0.15 -0.13 -0.19 -0.55 8.34 7.61 2jm3A13 PHE 9 HA -0.12 0.24 0.54 -0.75 4.62 4.52 2jm3A13 PHE 9 HB2 -0.32 -0.19 0.03 -0.04 3.15 2.64 2jm3A13 PHE 9 HB3 -0.11 0.00 -0.32 -0.04 3.06 2.59 2jm3A13 PHE 9 HD2 -0.29 -0.03 -0.12 -0.04 7.28 6.80 2jm3A13 PHE 9 HE2 -0.30 -0.01 -0.13 -0.04 7.38 6.90 2jm3A13 PHE 9 HZ -0.27 0.09 -0.42 -0.04 7.32 6.67 2jm3A13 PRO 10 HA 0.00 0.06 0.50 -0.51 4.44 4.49 2jm3A13 PRO 10 HB2 0.01 -0.01 0.19 -0.04 2.28 2.42 2jm3A13 PRO 10 HB3 -0.06 0.07 0.14 -0.04 2.02 2.13 2jm3A13 PRO 10 HG2 -0.01 -0.03 0.12 -0.04 2.03 2.07 2jm3A13 PRO 10 HG3 -0.20 0.17 0.13 -0.04 2.03 2.09 2jm3A13 PRO 10 HD2 -1.00 0.01 0.16 -0.04 3.68 2.80 2jm3A13 PRO 10 HD3 -0.39 0.30 0.22 -0.04 3.65 3.73 2jm3A13 ASN 11 H 0.08 0.41 0.18 -0.55 8.53 8.65 2jm3A13 ASN 11 HA 0.07 -0.03 0.34 -0.75 4.76 4.39 2jm3A13 ASN 11 HB2 0.04 -0.02 -0.21 -0.04 2.88 2.65 2jm3A13 ASN 11 HB3 0.06 0.17 0.23 -0.04 2.79 3.22 2jm3A13 ASN 11 HD21 0.03 0.02 -0.07 -0.04 7.03 6.97 2jm3A13 ASN 11 HD22 0.01 -0.01 -0.11 -0.04 7.74 7.59 2jm3A13 CYS 12 H 0.12 0.15 0.05 -0.55 8.50 8.27 2jm3A13 CYS 12 HA 0.22 0.11 0.50 -0.75 4.58 4.65 2jm3A13 CYS 12 HB2 0.17 0.08 0.18 -0.04 2.97 3.36 2jm3A13 CYS 12 HB3 0.11 0.01 0.21 -0.04 2.97 3.26 2jm3A13 LYS 13 H 0.15 0.35 0.28 -0.55 8.42 8.64 2jm3A13 LYS 13 HA -0.05 0.16 0.67 -0.75 4.32 4.35 2jm3A13 LYS 13 HB2 -0.14 -0.01 0.13 -0.04 1.87 1.80 2jm3A13 LYS 13 HB3 -0.01 0.10 0.07 -0.04 1.79 1.91 2jm3A13 LYS 13 HG2 0.14 0.09 0.16 -0.04 1.46 1.81 2jm3A13 LYS 13 HG3 0.01 -0.04 -0.06 -0.04 1.46 1.32 2jm3A13 LYS 13 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.63 2jm3A13 LYS 13 HD3 -0.06 -0.04 0.00 -0.04 1.68 1.55 2jm3A13 LYS 13 HE2 0.10 0.12 0.04 -0.04 2.99 3.21 2jm3A13 LYS 13 HE3 0.09 -0.07 -0.11 -0.04 2.99 2.87 2jm3A13 PHE 14 H 0.10 -0.06 -0.23 -0.55 8.34 7.61 2jm3A13 PHE 14 HA -0.27 0.28 0.69 -0.75 4.62 4.56 2jm3A13 PHE 14 HB2 -0.44 -0.07 0.06 -0.04 3.15 2.65 2jm3A13 PHE 14 HB3 -0.25 0.01 -0.09 -0.04 3.06 2.68 2jm3A13 PHE 14 HD2 -0.17 -0.06 0.01 -0.04 7.28 7.02 2jm3A13 PHE 14 HE2 -0.09 0.03 0.14 -0.04 7.38 7.42 2jm3A13 PHE 14 HZ -0.09 -0.19 0.04 -0.04 7.32 7.04 2jm3A13 ARG 15 H 0.04 0.02 -0.03 -0.55 8.46 7.94 2jm3A13 ARG 15 HA 0.07 0.18 0.44 -0.75 4.34 4.28 2jm3A13 ARG 15 HB2 0.11 -0.09 0.12 -0.04 1.90 1.99 2jm3A13 ARG 15 HB3 0.09 0.07 -0.14 -0.04 1.80 1.78 2jm3A13 ARG 15 HG2 0.19 0.17 -0.03 -0.04 1.67 1.96 2jm3A13 ARG 15 HG3 0.21 -0.04 0.00 -0.04 1.67 1.80 2jm3A13 ARG 15 HD2 0.48 -0.05 -0.02 -0.04 3.22 3.59 2jm3A13 ARG 15 HD3 0.25 -0.08 0.05 -0.04 3.22 3.40 2jm3A13 SER 16 H -0.06 0.17 -0.30 -0.55 8.46 7.72 2jm3A13 SER 16 HA -0.05 0.01 0.29 -0.75 4.49 3.98 2jm3A13 SER 16 HB2 -0.06 0.11 -0.09 -0.04 3.95 3.86 2jm3A13 SER 16 HB3 -0.03 0.01 0.04 -0.04 3.93 3.91 2jm3A13 ARG 17 H -0.39 0.03 -1.08 -0.55 8.46 6.46 2jm3A13 ARG 17 HA -0.25 0.08 0.29 -0.75 4.34 3.71 2jm3A13 ARG 17 HB2 -0.56 0.06 0.32 -0.04 1.90 1.68 2jm3A13 ARG 17 HB3 -0.87 0.00 0.07 -0.04 1.80 0.96 2jm3A13 ARG 17 HG2 -0.23 -0.04 -0.02 -0.04 1.67 1.33 2jm3A13 ARG 17 HG3 -0.29 -0.01 0.11 -0.04 1.67 1.43 2jm3A13 ARG 17 HD2 -0.54 -0.03 0.03 -0.04 3.22 2.64 2jm3A13 ARG 17 HD3 -0.92 -0.04 0.09 -0.04 3.22 2.31 2jm3A13 TYR 18 H -0.93 0.23 -0.25 -0.55 8.29 6.79 2jm3A13 TYR 18 HA -0.02 0.21 0.74 -0.75 4.56 4.74 2jm3A13 TYR 18 HB2 0.00 0.00 0.03 -0.04 3.06 3.06 2jm3A13 TYR 18 HB3 -0.01 0.01 0.08 -0.04 2.98 3.02 2jm3A13 TYR 18 HD2 0.00 -0.01 -0.03 -0.04 7.15 7.08 2jm3A13 TYR 18 HE2 0.04 -0.05 0.03 -0.04 6.85 6.83 2jm3A13 ARG 19 H -0.07 0.37 -0.83 -0.55 8.46 7.38 2jm3A13 ARG 19 HA 0.00 0.00 0.26 -0.75 4.34 3.85 2jm3A13 ARG 19 HB2 0.02 0.03 -0.20 -0.04 1.90 1.70 2jm3A13 ARG 19 HB3 0.04 0.06 0.32 -0.04 1.80 2.18 2jm3A13 ARG 19 HG2 0.01 -0.02 0.07 -0.04 1.67 1.69 2jm3A13 ARG 19 HG3 0.02 -0.08 0.08 -0.04 1.67 1.64 2jm3A13 ARG 19 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.15 2jm3A13 ARG 19 HD3 -0.01 0.14 0.03 -0.04 3.22 3.33 2jm3A13 GLY 20 H 0.09 0.38 -0.16 -0.55 8.43 8.19 2jm3A13 GLY 20 HA2 0.10 0.18 0.90 -0.51 4.01 4.67 2jm3A13 GLY 20 HA3 0.24 0.05 0.27 -0.51 4.01 4.06 2jm3A13 LEU 21 H 0.06 0.27 -0.22 -0.55 8.37 7.93 2jm3A13 LEU 21 HA 0.08 0.05 0.37 -0.75 4.35 4.09 2jm3A13 LEU 21 HB2 0.04 0.04 -0.02 -0.04 1.64 1.66 2jm3A13 LEU 21 HB3 0.04 0.02 0.07 -0.04 1.64 1.73 2jm3A13 LEU 21 HG 0.03 -0.03 -0.18 -0.04 1.64 1.43 2jm3A13 LEU 21 HD13 0.03 0.02 -0.03 -0.04 0.93 0.91 2jm3A13 LEU 21 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 2jm3A13 GLU 22 H 0.05 0.05 -0.43 -0.55 8.60 7.73 2jm3A13 GLU 22 HA 0.01 0.13 0.74 -0.75 4.29 4.42 2jm3A13 GLU 22 HB2 0.02 0.02 0.05 -0.04 2.09 2.14 2jm3A13 GLU 22 HB3 0.03 -0.01 0.09 -0.04 1.99 2.06 2jm3A13 GLU 22 HG2 0.01 0.00 -0.04 -0.04 2.34 2.28 2jm3A13 GLU 22 HG3 0.01 0.02 -0.42 -0.04 2.34 1.91 2jm3A13 ASP 23 H -0.01 0.33 -0.06 -0.55 8.40 8.11 2jm3A13 ASP 23 HA 0.12 0.04 0.35 -0.75 4.63 4.39 2jm3A13 ASP 23 HB2 -0.28 -0.01 0.12 -0.04 2.71 2.50 2jm3A13 ASP 23 HB3 -0.03 -0.08 -0.01 -0.04 2.70 2.53 2jm3A13 ASN 24 H 0.08 0.43 0.28 -0.55 8.53 8.77 2jm3A13 ASN 24 HA 0.02 0.18 0.83 -0.75 4.76 5.04 2jm3A13 ASN 24 HB2 0.02 0.02 0.00 -0.04 2.88 2.88 2jm3A13 ASN 24 HB3 0.02 -0.00 0.22 -0.04 2.79 2.98 2jm3A13 ASN 24 HD21 -0.01 -0.02 0.03 -0.04 7.03 6.99 2jm3A13 ASN 24 HD22 -0.01 -0.00 0.07 -0.04 7.74 7.76 2jm3A13 ARG 25 H 0.09 0.21 -0.48 -0.55 8.46 7.73 2jm3A13 ARG 25 HA 0.05 0.24 0.71 -0.75 4.34 4.59 2jm3A13 ARG 25 HB2 0.15 0.00 -0.26 -0.04 1.90 1.75 2jm3A13 ARG 25 HB3 0.18 -0.12 0.03 -0.04 1.80 1.86 2jm3A13 ARG 25 HG2 0.03 -0.10 0.09 -0.04 1.67 1.65 2jm3A13 ARG 25 HG3 0.04 0.17 0.09 -0.04 1.67 1.92 2jm3A13 ARG 25 HD2 0.12 -0.09 -0.05 -0.04 3.22 3.16 2jm3A13 ARG 25 HD3 0.05 -0.02 -0.04 -0.04 3.22 3.16 2jm3A13 HIS 26 H 0.09 0.08 0.07 -0.55 8.41 8.11 2jm3A13 HIS 26 HA 0.03 0.19 0.72 -0.75 4.63 4.81 2jm3A13 HIS 26 HB2 -0.09 0.03 -0.10 -0.04 3.26 3.05 2jm3A13 HIS 26 HB3 -0.39 -0.04 0.09 -0.04 3.20 2.82 2jm3A13 HIS 26 HD2 0.04 -0.02 -0.07 -0.04 6.97 6.87 2jm3A13 HIS 26 HE1 0.04 0.00 -0.01 -0.04 7.75 7.74 2jm3A13 PHE 27 H 0.12 0.22 -0.02 -0.55 8.34 8.11 2jm3A13 PHE 27 HA -0.06 0.07 0.53 -0.75 4.62 4.40 2jm3A13 PHE 27 HB2 -0.03 0.01 0.04 -0.04 3.15 3.13 2jm3A13 PHE 27 HB3 0.01 0.09 -0.16 -0.04 3.06 2.96 2jm3A13 PHE 27 HD2 0.03 -0.02 -0.30 -0.04 7.28 6.95 2jm3A13 PHE 27 HE2 0.07 -0.03 -0.38 -0.04 7.38 7.00 2jm3A13 PHE 27 HZ 0.08 -0.04 -0.12 -0.04 7.32 7.20 2jm3A13 TYR 28 H 0.01 0.78 0.31 -0.55 8.29 8.85 2jm3A13 TYR 28 HA -0.03 0.02 0.38 -0.75 4.56 4.18 2jm3A13 TYR 28 HB2 0.36 0.07 0.08 -0.04 3.06 3.54 2jm3A13 TYR 28 HB3 0.39 0.11 -0.08 -0.04 2.98 3.36 2jm3A13 TYR 28 HD2 -0.08 0.03 -0.12 -0.04 7.15 6.94 2jm3A13 TYR 28 HE2 -0.23 -0.02 -0.13 -0.04 6.85 6.43 2jm3A13 ARG 29 H 0.13 0.11 0.18 -0.55 8.46 8.32 2jm3A13 ARG 29 HA 0.06 0.15 0.77 -0.75 4.34 4.57 2jm3A13 ARG 29 HB2 -0.06 0.04 -0.08 -0.04 1.90 1.76 2jm3A13 ARG 29 HB3 -0.00 0.05 0.08 -0.04 1.80 1.88 2jm3A13 ARG 29 HG2 0.04 -0.08 0.16 -0.04 1.67 1.75 2jm3A13 ARG 29 HG3 0.01 -0.01 0.03 -0.04 1.67 1.65 2jm3A13 ARG 29 HD2 0.04 0.04 -0.03 -0.04 3.22 3.23 2jm3A13 ARG 29 HD3 0.05 0.13 -0.06 -0.04 3.22 3.29 2jm3A13 ILE 30 H -0.07 0.18 0.13 -0.55 8.25 7.94 2jm3A13 ILE 30 HA -1.05 0.06 0.36 -0.75 4.18 2.80 2jm3A13 ILE 30 HB -0.14 -0.02 0.05 -0.04 1.89 1.74 2jm3A13 ILE 30 HG12 0.15 -0.06 -0.02 -0.04 1.49 1.53 2jm3A13 ILE 30 HG13 0.06 -0.04 0.11 -0.04 1.21 1.29 2jm3A13 ILE 30 HG23 -0.20 0.02 -0.01 -0.04 0.93 0.70 2jm3A13 ILE 30 HD13 0.03 0.03 -0.04 -0.04 0.88 0.86 2jm3A13 PRO 31 HA -0.30 0.05 0.41 -0.51 4.44 4.09 2jm3A13 PRO 31 HB2 -0.41 -0.08 -0.18 -0.04 2.28 1.57 2jm3A13 PRO 31 HB3 -0.28 0.09 0.03 -0.04 2.02 1.82 2jm3A13 PRO 31 HG2 -0.99 0.04 -0.05 -0.04 2.03 0.98 2jm3A13 PRO 31 HG3 -0.60 0.12 0.06 -0.04 2.03 1.57 2jm3A13 PRO 31 HD2 -2.00 0.05 0.17 -0.04 3.68 1.86 2jm3A13 PRO 31 HD3 -2.23 0.23 0.20 -0.04 3.65 1.81 2jm3A13 LYS 32 H -0.15 0.15 0.16 -0.55 8.42 8.03 2jm3A13 LYS 32 HA -0.10 0.18 0.71 -0.75 4.32 4.35 2jm3A13 LYS 32 HB2 -0.08 0.02 0.02 -0.04 1.87 1.79 2jm3A13 LYS 32 HB3 -0.06 -0.05 0.12 -0.04 1.79 1.76 2jm3A13 LYS 32 HG2 -0.06 -0.05 0.05 -0.04 1.46 1.36 2jm3A13 LYS 32 HG3 -0.10 0.19 -0.24 -0.04 1.46 1.27 2jm3A13 LYS 32 HD2 -0.05 0.04 -0.02 -0.04 1.69 1.62 2jm3A13 LYS 32 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.56 2jm3A13 LYS 32 HE2 -0.04 -0.05 0.03 -0.04 2.99 2.90 2jm3A13 LYS 32 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.92 2jm3A13 ARG 33 H -0.11 0.12 -0.05 -0.55 8.46 7.87 2jm3A13 ARG 33 HA -0.04 -0.12 0.51 -0.75 4.34 3.93 2jm3A13 ARG 33 HB2 -0.04 0.10 -0.02 -0.04 1.90 1.91 2jm3A13 ARG 33 HB3 -0.05 -0.02 -0.01 -0.04 1.80 1.67 2jm3A13 ARG 33 HG2 -0.03 0.07 -0.34 -0.04 1.67 1.33 2jm3A13 ARG 33 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.60 2jm3A13 ARG 33 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.14 2jm3A13 ARG 33 HD3 -0.04 -0.01 -0.00 -0.04 3.22 3.13 2jm3A13 PRO 34 HA -0.02 0.15 0.38 -0.51 4.44 4.44 2jm3A13 PRO 34 HB2 -0.00 -0.22 0.00 -0.04 2.28 2.02 2jm3A13 PRO 34 HB3 -0.01 0.10 0.14 -0.04 2.02 2.21 2jm3A13 PRO 34 HG2 0.01 0.08 0.11 -0.04 2.03 2.18 2jm3A13 PRO 34 HG3 -0.00 0.12 0.09 -0.04 2.03 2.19 2jm3A13 PRO 34 HD2 -0.01 0.01 0.28 -0.04 3.68 3.92 2jm3A13 PRO 34 HD3 -0.01 0.25 0.40 -0.04 3.65 4.24 2jm3A13 LEU 35 H -0.02 0.23 0.10 -0.55 8.37 8.14 2jm3A13 LEU 35 HA -0.03 0.17 0.24 -0.75 4.35 3.98 2jm3A13 LEU 35 HB2 -0.01 0.00 0.15 -0.04 1.64 1.74 2jm3A13 LEU 35 HB3 -0.01 0.03 -0.06 -0.04 1.64 1.56 2jm3A13 LEU 35 HG -0.03 0.09 0.04 -0.04 1.64 1.71 2jm3A13 LEU 35 HD13 -0.01 0.01 0.04 -0.04 0.93 0.92 2jm3A13 LEU 35 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.83 2jm3A13 ILE 36 H 0.00 0.08 -0.22 -0.55 8.25 7.56 2jm3A13 ILE 36 HA 0.02 0.12 0.41 -0.75 4.18 3.97 2jm3A13 ILE 36 HB 0.01 -0.03 0.03 -0.04 1.89 1.87 2jm3A13 ILE 36 HG12 0.01 -0.04 0.00 -0.04 1.49 1.42 2jm3A13 ILE 36 HG13 0.01 0.07 -0.01 -0.04 1.21 1.24 2jm3A13 ILE 36 HG23 0.03 0.02 -0.20 -0.04 0.93 0.74 2jm3A13 ILE 36 HD13 0.01 0.01 -0.05 -0.04 0.88 0.81 2jm3A13 LEU 37 H 0.02 0.07 -0.39 -0.55 8.37 7.51 2jm3A13 LEU 37 HA 0.12 0.07 0.33 -0.75 4.35 4.10 2jm3A13 LEU 37 HB2 0.06 0.04 -0.03 -0.04 1.64 1.67 2jm3A13 LEU 37 HB3 0.00 0.12 -0.01 -0.04 1.64 1.70 2jm3A13 LEU 37 HG -0.01 0.03 -0.57 -0.04 1.64 1.06 2jm3A13 LEU 37 HD13 0.29 -0.02 -0.29 -0.04 0.93 0.87 2jm3A13 LEU 37 HD23 -0.03 0.04 -0.14 -0.04 0.89 0.71 2jm3A13 ARG 38 H -0.03 0.39 -0.37 -0.55 8.46 7.90 2jm3A13 ARG 38 HA -0.20 0.08 0.37 -0.75 4.34 3.84 2jm3A13 ARG 38 HB2 -0.14 0.26 -0.20 -0.04 1.90 1.78 2jm3A13 ARG 38 HB3 -0.05 0.01 0.08 -0.04 1.80 1.80 2jm3A13 ARG 38 HG2 -0.01 -0.07 -0.42 -0.04 1.67 1.13 2jm3A13 ARG 38 HG3 -0.09 0.08 -0.04 -0.04 1.67 1.58 2jm3A13 ARG 38 HD2 -0.06 0.06 0.05 -0.04 3.22 3.23 2jm3A13 ARG 38 HD3 -0.03 -0.07 0.02 -0.04 3.22 3.10 2jm3A13 GLN 39 H 0.03 0.60 -0.15 -0.55 8.47 8.40 2jm3A13 GLN 39 HA 0.05 0.00 0.34 -0.75 4.36 4.00 2jm3A13 GLN 39 HB2 0.02 0.11 0.16 -0.04 2.15 2.40 2jm3A13 GLN 39 HB3 0.03 0.03 -0.06 -0.04 2.02 1.98 2jm3A13 GLN 39 HG2 0.02 -0.00 -0.01 -0.04 2.40 2.36 2jm3A13 GLN 39 HG3 0.02 -0.03 0.03 -0.04 2.39 2.37 2jm3A13 GLN 39 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2jm3A13 GLN 39 HE22 0.00 -0.03 -0.04 -0.04 7.69 7.58 2jm3A13 ARG 40 H 0.11 0.54 -0.37 -0.55 8.46 8.19 2jm3A13 ARG 40 HA 0.06 0.01 0.40 -0.75 4.34 4.06 2jm3A13 ARG 40 HB2 0.16 0.10 0.08 -0.04 1.90 2.20 2jm3A13 ARG 40 HB3 0.09 -0.04 -0.08 -0.04 1.80 1.74 2jm3A13 ARG 40 HG2 0.05 -0.03 -0.04 -0.04 1.67 1.61 2jm3A13 ARG 40 HG3 0.06 -0.07 -0.15 -0.04 1.67 1.47 2jm3A13 ARG 40 HD2 0.04 -0.01 -0.10 -0.04 3.22 3.10 2jm3A13 ARG 40 HD3 0.03 0.00 -0.02 -0.04 3.22 3.19 2jm3A13 TRP 41 H 0.37 0.40 -0.47 -0.55 7.97 7.72 2jm3A13 TRP 41 HA -0.00 0.04 0.56 -0.75 4.62 4.46 2jm3A13 TRP 41 HB2 0.01 0.37 0.28 -0.04 3.23 3.85 2jm3A13 TRP 41 HB3 0.01 -0.07 0.01 -0.04 3.23 3.14 2jm3A13 TRP 41 HD1 0.03 0.13 -0.04 -0.04 7.22 7.31 2jm3A13 TRP 41 HE1 0.12 0.31 0.12 -0.04 10.20 10.71 2jm3A13 TRP 41 HE3 0.06 -0.01 -0.05 -0.04 7.59 7.54 2jm3A13 TRP 41 HZ2 0.14 -0.04 -0.05 -0.04 7.44 7.46 2jm3A13 TRP 41 HZ3 0.15 -0.03 -0.15 -0.04 7.13 7.06 2jm3A13 TRP 41 HH2 0.30 -0.06 -0.16 -0.04 7.19 7.23 2jm3A13 LEU 42 H 0.21 0.43 -0.05 -0.55 8.37 8.40 2jm3A13 LEU 42 HA 0.03 -0.05 0.39 -0.75 4.35 3.97 2jm3A13 LEU 42 HB2 0.05 0.22 0.12 -0.04 1.64 1.99 2jm3A13 LEU 42 HB3 0.01 0.10 0.00 -0.04 1.64 1.71 2jm3A13 LEU 42 HG 0.07 -0.04 -0.06 -0.04 1.64 1.57 2jm3A13 LEU 42 HD13 0.06 0.03 -0.05 -0.04 0.93 0.93 2jm3A13 LEU 42 HD23 0.02 0.08 -0.43 -0.04 0.89 0.51 2jm3A13 THR 43 H 0.04 0.23 -0.75 -0.55 8.28 7.26 2jm3A13 THR 43 HA -0.02 0.00 0.35 -0.75 4.39 3.96 2jm3A13 THR 43 HB -0.00 0.39 0.16 -0.04 4.32 4.82 2jm3A13 THR 43 HG23 -0.02 -0.03 -0.02 -0.04 1.22 1.12 2jm3A13 ALA 44 H -0.08 0.43 -0.23 -0.55 8.40 7.97 2jm3A13 ALA 44 HA -0.10 0.06 0.54 -0.75 4.34 4.09 2jm3A13 ALA 44 HB3 -0.10 -0.01 0.13 -0.04 1.41 1.39 2jm3A13 ILE 45 H -0.24 0.27 -0.02 -0.55 8.25 7.71 2jm3A13 ILE 45 HA -0.73 0.07 0.50 -0.75 4.18 3.27 2jm3A13 ILE 45 HB -0.22 -0.01 -0.07 -0.04 1.89 1.55 2jm3A13 ILE 45 HG12 -0.22 0.07 -0.00 -0.04 1.49 1.30 2jm3A13 ILE 45 HG13 -0.12 -0.03 0.16 -0.04 1.21 1.18 2jm3A13 ILE 45 HG23 -0.73 0.07 -0.04 -0.04 0.93 0.19 2jm3A13 ILE 45 HD13 0.04 -0.04 -0.14 -0.04 0.88 0.70 2jm3A13 GLY 46 H -0.13 0.38 -0.33 -0.55 8.43 7.81 2jm3A13 GLY 46 HA2 -0.06 0.05 0.28 -0.51 4.01 3.77 2jm3A13 GLY 46 HA3 -0.09 0.02 0.43 -0.51 4.01 3.86 2jm3A13 ARG 47 H -0.06 0.14 -0.04 -0.55 8.46 7.94 2jm3A13 ARG 47 HA -0.04 0.18 0.66 -0.75 4.34 4.39 2jm3A13 ARG 47 HB2 -0.05 0.01 -0.08 -0.04 1.90 1.74 2jm3A13 ARG 47 HB3 -0.00 0.00 -0.09 -0.04 1.80 1.67 2jm3A13 ARG 47 HG2 -0.00 -0.00 -0.21 -0.04 1.67 1.42 2jm3A13 ARG 47 HG3 -0.02 -0.07 0.02 -0.04 1.67 1.56 2jm3A13 ARG 47 HD2 -0.04 0.01 -0.03 -0.04 3.22 3.11 2jm3A13 ARG 47 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.14 2jm3A13 THR 48 H -0.01 0.12 0.11 -0.55 8.28 7.95 2jm3A13 THR 48 HA -0.00 0.28 0.86 -0.75 4.39 4.77 2jm3A13 THR 48 HB -0.00 -0.18 0.00 -0.04 4.32 4.10 2jm3A13 THR 48 HG23 -0.00 0.04 0.04 -0.04 1.22 1.25 2jm3A13 GLU 49 H 0.00 0.19 0.15 -0.55 8.60 8.40 2jm3A13 GLU 49 HA 0.01 0.17 0.22 -0.75 4.29 3.92 2jm3A13 GLU 49 HB2 -0.00 -0.05 0.18 -0.04 2.09 2.18 2jm3A13 GLU 49 HB3 -0.00 0.08 0.04 -0.04 1.99 2.07 2jm3A13 GLU 49 HG2 0.00 -0.02 0.09 -0.04 2.34 2.37 2jm3A13 GLU 49 HG3 -0.00 0.03 0.05 -0.04 2.34 2.38 2jm3A13 GLU 50 H 0.00 0.11 0.02 -0.55 8.60 8.19 2jm3A13 GLU 50 HA 0.00 0.18 0.45 -0.75 4.29 4.17 2jm3A13 GLU 50 HB2 0.00 -0.05 0.11 -0.04 2.09 2.11 2jm3A13 GLU 50 HB3 0.00 0.06 -0.05 -0.04 1.99 1.96 2jm3A13 GLU 50 HG2 0.00 0.03 0.02 -0.04 2.34 2.36 2jm3A13 GLU 50 HG3 0.00 0.06 0.06 -0.04 2.34 2.42 2jm3A13 THR 51 H 0.00 -0.01 -0.66 -0.55 8.28 7.06 2jm3A13 THR 51 HA 0.01 0.18 0.64 -0.75 4.39 4.47 2jm3A13 THR 51 HB 0.00 0.00 -0.01 -0.04 4.32 4.28 2jm3A13 THR 51 HG23 0.00 0.03 0.05 -0.04 1.22 1.26 2jm3A13 VAL 52 H 0.01 0.25 -0.20 -0.55 8.24 7.75 2jm3A13 VAL 52 HA 0.03 0.14 0.76 -0.75 4.13 4.31 2jm3A13 VAL 52 HB 0.03 0.05 0.01 -0.04 2.12 2.16 2jm3A13 VAL 52 HG13 0.02 0.05 0.01 -0.04 0.97 1.01 2jm3A13 VAL 52 HG23 0.08 -0.01 -0.00 -0.04 0.95 0.98 2jm3A13 VAL 53 H 0.01 0.25 -0.08 -0.55 8.24 7.87 2jm3A13 VAL 53 HA 0.01 0.16 0.33 -0.75 4.13 3.89 2jm3A13 VAL 53 HB -0.00 0.01 0.19 -0.04 2.12 2.27 2jm3A13 VAL 53 HG13 -0.01 0.04 0.03 -0.04 0.97 0.98 2jm3A13 VAL 53 HG23 0.00 -0.02 -0.00 -0.04 0.95 0.89 2jm3A13 SER 54 H 0.03 0.07 -0.94 -0.55 8.46 7.07 2jm3A13 SER 54 HA 0.02 0.18 0.78 -0.75 4.49 4.71 2jm3A13 SER 54 HB2 0.02 -0.10 0.13 -0.04 3.95 3.96 2jm3A13 SER 54 HB3 0.02 0.00 0.05 -0.04 3.93 3.96 2jm3A13 GLN 55 H 0.04 0.13 0.07 -0.55 8.47 8.16 2jm3A13 GLN 55 HA 0.05 0.26 0.83 -0.75 4.36 4.74 2jm3A13 GLN 55 HB2 0.04 -0.08 0.05 -0.04 2.15 2.11 2jm3A13 GLN 55 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 2jm3A13 GLN 55 HG2 0.03 0.00 -0.09 -0.04 2.40 2.30 2jm3A13 GLN 55 HG3 0.03 -0.02 -0.01 -0.04 2.39 2.35 2jm3A13 GLN 55 HE21 0.04 -0.07 0.02 -0.04 6.97 6.92 2jm3A13 GLN 55 HE22 0.03 0.17 -0.01 -0.04 7.69 7.84 2jm3A13 LEU 56 H 0.06 0.08 -0.14 -0.55 8.37 7.82 2jm3A13 LEU 56 HA 0.11 0.11 0.52 -0.75 4.35 4.33 2jm3A13 LEU 56 HB2 0.06 0.02 0.28 -0.04 1.64 1.96 2jm3A13 LEU 56 HB3 0.10 -0.02 0.14 -0.04 1.64 1.82 2jm3A13 LEU 56 HG 0.08 -0.06 0.12 -0.04 1.64 1.73 2jm3A13 LEU 56 HD13 0.03 0.04 0.09 -0.04 0.93 1.04 2jm3A13 LEU 56 HD23 0.05 0.03 -0.01 -0.04 0.89 0.93 2jm3A13 ARG 57 H 0.19 0.43 0.34 -0.55 8.46 8.87 2jm3A13 ARG 57 HA 0.20 0.25 0.77 -0.75 4.34 4.80 2jm3A13 ARG 57 HB2 0.34 0.05 0.02 -0.04 1.90 2.27 2jm3A13 ARG 57 HB3 0.49 -0.15 -0.19 -0.04 1.80 1.91 2jm3A13 ARG 57 HG2 0.20 -0.04 -0.18 -0.04 1.67 1.60 2jm3A13 ARG 57 HG3 0.17 0.11 -0.21 -0.04 1.67 1.70 2jm3A13 ARG 57 HD2 0.08 -0.06 -0.12 -0.04 3.22 3.08 2jm3A13 ARG 57 HD3 0.12 0.24 -0.54 -0.04 3.22 3.00 2jm3A13 ILE 58 H 0.24 0.69 0.18 -0.55 8.25 8.80 2jm3A13 ILE 58 HA -0.08 -0.01 0.94 -0.75 4.18 4.28 2jm3A13 ILE 58 HB 0.42 0.06 0.03 -0.04 1.89 2.37 2jm3A13 ILE 58 HG12 0.40 0.04 -0.22 -0.04 1.49 1.66 2jm3A13 ILE 58 HG13 0.21 0.07 -0.10 -0.04 1.21 1.35 2jm3A13 ILE 58 HG23 -0.17 0.04 -0.06 -0.04 0.93 0.70 2jm3A13 ILE 58 HD13 0.12 -0.00 -0.22 -0.04 0.88 0.74 2jm3A13 CYS 59 H -0.18 0.08 0.18 -0.55 8.50 8.04 2jm3A13 CYS 59 HA -0.55 0.11 0.42 -0.75 4.58 3.81 2jm3A13 CYS 59 HB2 -0.14 -0.01 0.03 -0.04 2.97 2.80 2jm3A13 CYS 59 HB3 -0.12 0.00 0.07 -0.04 2.97 2.88 2jm3A13 SER 60 H -0.13 0.18 0.20 -0.55 8.46 8.17 2jm3A13 SER 60 HA 0.16 0.14 0.41 -0.75 4.49 4.44 2jm3A13 SER 60 HB2 -0.05 0.08 0.05 -0.04 3.95 3.99 2jm3A13 SER 60 HB3 -0.47 0.06 0.09 -0.04 3.93 3.57 2jm3A13 ALA 61 H -0.13 -0.05 -0.43 -0.55 8.40 7.25 2jm3A13 ALA 61 HA -0.13 0.26 0.48 -0.75 4.34 4.19 2jm3A13 ALA 61 HB3 -0.19 -0.01 0.01 -0.04 1.41 1.18 2jm3A13 HIS 62 H -0.15 0.25 -0.64 -0.55 8.41 7.33 2jm3A13 HIS 62 HA -0.81 0.21 0.61 -0.75 4.63 3.88 2jm3A13 HIS 62 HB2 -0.57 0.12 0.00 -0.04 3.26 2.78 2jm3A13 HIS 62 HB3 -0.86 0.11 0.07 -0.04 3.20 2.48 2jm3A13 HIS 62 HD2 -0.97 0.33 0.03 -0.04 6.97 6.32 2jm3A13 HIS 62 HE1 -0.19 -0.12 0.06 -0.04 7.75 7.45 2jm3A13 PHE 63 H -0.03 0.23 -0.71 -0.55 8.34 7.29 2jm3A13 PHE 63 HA -0.11 0.19 0.85 -0.75 4.62 4.80 2jm3A13 PHE 63 HB2 0.02 0.05 -0.09 -0.04 3.15 3.10 2jm3A13 PHE 63 HB3 -0.01 0.02 -0.02 -0.04 3.06 3.01 2jm3A13 PHE 63 HD2 -0.00 -0.04 -0.22 -0.04 7.28 6.97 2jm3A13 PHE 63 HE2 0.05 0.14 -0.38 -0.04 7.38 7.15 2jm3A13 PHE 63 HZ -0.49 0.04 -0.16 -0.04 7.32 6.67 2jm3A13 GLU 64 H 0.09 0.18 0.09 -0.55 8.60 8.41 2jm3A13 GLU 64 HA 0.03 0.08 0.58 -0.75 4.29 4.23 2jm3A13 GLU 64 HB2 0.05 -0.01 0.20 -0.04 2.09 2.30 2jm3A13 GLU 64 HB3 0.04 0.02 0.08 -0.04 1.99 2.09 2jm3A13 GLU 64 HG2 0.01 0.03 0.08 -0.04 2.34 2.42 2jm3A13 GLU 64 HG3 0.02 0.01 0.07 -0.04 2.34 2.40 2jm3A13 GLY 65 H 0.04 0.21 0.16 -0.55 8.43 8.29 2jm3A13 GLY 65 HA2 0.04 0.01 0.39 -0.51 4.01 3.93 2jm3A13 GLY 65 HA3 0.04 0.10 0.59 -0.51 4.01 4.23 2jm3A13 GLY 66 H 0.09 0.37 -0.57 -0.55 8.43 7.77 2jm3A13 GLY 66 HA2 0.15 0.15 0.25 -0.51 4.01 4.05 2jm3A13 GLY 66 HA3 0.06 0.15 0.85 -0.51 4.01 4.57 2jm3A13 GLU 67 H 0.00 0.15 -0.02 -0.55 8.60 8.19 2jm3A13 GLU 67 HA 0.04 0.15 0.76 -0.75 4.29 4.49 2jm3A13 GLU 67 HB2 -0.02 -0.03 -0.07 -0.04 2.09 1.93 2jm3A13 GLU 67 HB3 0.02 0.11 -0.10 -0.04 1.99 1.97 2jm3A13 GLU 67 HG2 0.04 -0.05 -0.09 -0.04 2.34 2.20 2jm3A13 GLU 67 HG3 0.03 -0.03 0.14 -0.04 2.34 2.44 2jm3A13 LYS 68 H -0.44 0.22 0.03 -0.55 8.42 7.67 2jm3A13 LYS 68 HA -0.36 0.12 0.92 -0.75 4.32 4.24 2jm3A13 LYS 68 HB2 -1.47 -0.01 -0.02 -0.04 1.87 0.33 2jm3A13 LYS 68 HB3 -1.62 -0.02 0.17 -0.04 1.79 0.29 2jm3A13 LYS 68 HG2 -0.23 0.13 -0.18 -0.04 1.46 1.14 2jm3A13 LYS 68 HG3 0.19 0.05 -0.02 -0.04 1.46 1.65 2jm3A13 LYS 68 HD2 -0.31 0.08 -0.01 -0.04 1.69 1.42 2jm3A13 LYS 68 HD3 -0.29 -0.11 -0.02 -0.04 1.68 1.21 2jm3A13 LYS 68 HE2 -0.12 -0.13 0.06 -0.04 2.99 2.76 2jm3A13 LYS 68 HE3 -0.28 -0.03 0.06 -0.04 2.99 2.70 2jm3A13 LYS 69 H -0.06 0.12 -0.03 -0.55 8.42 7.90 2jm3A13 LYS 69 HA -0.06 0.26 0.86 -0.75 4.32 4.63 2jm3A13 LYS 69 HB2 0.00 -0.07 0.19 -0.04 1.87 1.94 2jm3A13 LYS 69 HB3 -0.01 0.04 0.18 -0.04 1.79 1.96 2jm3A13 LYS 69 HG2 -0.01 0.04 -0.01 -0.04 1.46 1.44 2jm3A13 LYS 69 HG3 -0.03 0.06 -0.17 -0.04 1.46 1.28 2jm3A13 LYS 69 HD2 -0.01 0.03 -0.11 -0.04 1.69 1.56 2jm3A13 LYS 69 HD3 -0.02 0.02 -0.17 -0.04 1.68 1.47 2jm3A13 LYS 69 HE2 0.01 -0.07 0.01 -0.04 2.99 2.91 2jm3A13 LYS 69 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 2jm3A13 GLU 70 H 0.01 0.13 0.15 -0.55 8.60 8.34 2jm3A13 GLU 70 HA -0.01 0.30 0.92 -0.75 4.29 4.75 2jm3A13 GLU 70 HB2 -0.01 -0.03 -0.01 -0.04 2.09 1.99 2jm3A13 GLU 70 HB3 0.00 -0.01 0.13 -0.04 1.99 2.07 2jm3A13 GLU 70 HG2 -0.01 -0.08 0.10 -0.04 2.34 2.30 2jm3A13 GLU 70 HG3 -0.03 0.16 0.31 -0.04 2.34 2.74 2jm3A13 GLY 71 H 0.06 -0.01 0.05 -0.55 8.43 7.98 2jm3A13 GLY 71 HA2 0.08 0.14 0.61 -0.51 4.01 4.34 2jm3A13 GLY 71 HA3 0.05 0.23 0.42 -0.51 4.01 4.21 2jm3A13 ASP 72 H 0.20 0.17 -0.01 -0.55 8.40 8.21 2jm3A13 ASP 72 HA 0.14 0.21 1.10 -0.75 4.63 5.33 2jm3A13 ASP 72 HB2 0.23 -0.04 0.19 -0.04 2.71 3.05 2jm3A13 ASP 72 HB3 0.31 0.09 0.11 -0.04 2.70 3.16 2jm3A13 ILE 73 H 0.04 0.53 0.28 -0.55 8.25 8.56 2jm3A13 ILE 73 HA -0.48 0.17 0.85 -0.75 4.18 3.97 2jm3A13 ILE 73 HB -0.09 0.13 0.08 -0.04 1.89 1.97 2jm3A13 ILE 73 HG12 0.10 0.00 -0.44 -0.04 1.49 1.11 2jm3A13 ILE 73 HG13 0.24 -0.00 -0.39 -0.04 1.21 1.01 2jm3A13 ILE 73 HG23 -0.26 0.09 -0.10 -0.04 0.93 0.62 2jm3A13 ILE 73 HD13 0.07 -0.04 -0.37 -0.04 0.88 0.50 2jm3A13 PRO 74 HA -1.58 0.18 0.46 -0.51 4.44 2.99 2jm3A13 PRO 74 HB2 -0.52 0.01 -0.03 -0.04 2.28 1.70 2jm3A13 PRO 74 HB3 -1.19 -0.01 -0.01 -0.04 2.02 0.76 2jm3A13 PRO 74 HG2 -0.56 0.05 0.16 -0.04 2.03 1.64 2jm3A13 PRO 74 HG3 -1.54 0.00 0.04 -0.04 2.03 0.49 2jm3A13 PRO 74 HD2 -1.27 0.09 0.25 -0.04 3.68 2.71 2jm3A13 PRO 74 HD3 -2.99 0.16 0.17 -0.04 3.65 0.95 2jm3A13 VAL 75 H -0.52 0.64 0.36 -0.55 8.24 8.17 2jm3A13 VAL 75 HA -0.05 0.21 0.75 -0.75 4.13 4.28 2jm3A13 VAL 75 HB -0.07 -0.12 -0.22 -0.04 2.12 1.67 2jm3A13 VAL 75 HG13 -0.09 0.04 -0.15 -0.04 0.97 0.73 2jm3A13 VAL 75 HG23 -0.19 0.05 -0.08 -0.04 0.95 0.69 2jm3A13 PRO 76 HA 0.06 0.08 0.34 -0.51 4.44 4.41 2jm3A13 PRO 76 HB2 0.13 0.01 -0.02 -0.04 2.28 2.36 2jm3A13 PRO 76 HB3 0.28 0.12 0.11 -0.04 2.02 2.49 2jm3A13 PRO 76 HG2 0.06 -0.09 0.09 -0.04 2.03 2.04 2jm3A13 PRO 76 HG3 0.08 0.12 0.09 -0.04 2.03 2.28 2jm3A13 PRO 76 HD2 0.01 0.05 0.12 -0.04 3.68 3.82 2jm3A13 PRO 76 HD3 0.13 0.26 0.17 -0.04 3.65 4.17 2jm3A13 ASP 77 H 0.03 0.12 -0.26 -0.55 8.40 7.75 2jm3A13 ASP 77 HA 0.34 0.26 0.60 -0.75 4.63 5.08 2jm3A13 ASP 77 HB2 0.15 0.15 -0.20 -0.04 2.71 2.76 2jm3A13 ASP 77 HB3 0.08 -0.14 0.16 -0.04 2.70 2.76 2jm3A13 PRO 78 HA -0.03 0.07 0.25 -0.51 4.44 4.22 2jm3A13 PRO 78 HB2 -0.00 0.01 -0.14 -0.04 2.28 2.11 2jm3A13 PRO 78 HB3 -0.08 -0.05 -0.28 -0.04 2.02 1.57 2jm3A13 PRO 78 HG2 0.03 0.01 -0.06 -0.04 2.03 1.96 2jm3A13 PRO 78 HG3 -0.25 0.21 -0.25 -0.04 2.03 1.70 2jm3A13 PRO 78 HD2 -0.08 0.13 0.12 -0.04 3.68 3.81 2jm3A13 PRO 78 HD3 -0.33 0.23 -0.16 -0.04 3.65 3.34 2jm3A13 THR 79 H 0.13 -0.03 -0.67 -0.55 8.28 7.16 2jm3A13 THR 79 HA 0.04 0.22 0.80 -0.75 4.39 4.70 2jm3A13 THR 79 HB 0.03 0.03 -0.04 -0.04 4.32 4.30 2jm3A13 THR 79 HG23 0.05 0.01 0.00 -0.04 1.22 1.23 2jm3A13 VAL 80 H 0.05 0.20 -0.14 -0.55 8.24 7.80 2jm3A13 VAL 80 HA 0.01 0.21 0.93 -0.75 4.13 4.53 2jm3A13 VAL 80 HB 0.03 -0.07 0.12 -0.04 2.12 2.16 2jm3A13 VAL 80 HG13 0.01 0.00 -0.13 -0.04 0.97 0.81 2jm3A13 VAL 80 HG23 0.00 0.02 -0.16 -0.04 0.95 0.77 2jm3A13 ASP 81 H 0.03 0.51 0.26 -0.55 8.40 8.66 2jm3A13 ASP 81 HA 0.01 0.16 0.54 -0.75 4.63 4.58 2jm3A13 ASP 81 HB2 0.03 -0.07 0.10 -0.04 2.71 2.73 2jm3A13 ASP 81 HB3 0.00 -0.03 -0.13 -0.04 2.70 2.50 2jm3A13 LYS 82 H -0.00 0.14 0.06 -0.55 8.42 8.06 2jm3A13 LYS 82 HA -0.00 0.16 0.62 -0.75 4.32 4.34 2jm3A13 LYS 82 HB2 -0.01 -0.00 0.12 -0.04 1.87 1.94 2jm3A13 LYS 82 HB3 -0.00 0.04 0.02 -0.04 1.79 1.81 2jm3A13 LYS 82 HG2 0.00 0.05 -0.02 -0.04 1.46 1.45 2jm3A13 LYS 82 HG3 -0.00 -0.10 0.08 -0.04 1.46 1.40 2jm3A13 LYS 82 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2jm3A13 LYS 82 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 2jm3A13 LYS 82 HE2 -0.01 0.01 0.07 -0.04 2.99 3.01 2jm3A13 LYS 82 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 2jm3A13 GLN 83 H -0.01 0.28 0.11 -0.55 8.47 8.30 2jm3A13 GLN 83 HA -0.06 -0.02 0.37 -0.75 4.36 3.89 2jm3A13 GLN 83 HB2 -0.03 -0.00 0.12 -0.04 2.15 2.20 2jm3A13 GLN 83 HB3 -0.01 0.00 0.15 -0.04 2.02 2.13 2jm3A13 GLN 83 HG2 0.01 -0.04 -0.00 -0.04 2.40 2.33 2jm3A13 GLN 83 HG3 -0.00 0.01 -0.45 -0.04 2.39 1.91 2jm3A13 GLN 83 HE21 -0.04 0.16 -0.25 -0.04 6.97 6.80 2jm3A13 GLN 83 HE22 -0.13 0.47 0.22 -0.04 7.69 8.21 2jm3A13 ILE 84 H -0.07 0.12 0.17 -0.55 8.25 7.92 2jm3A13 ILE 84 HA -0.01 0.10 0.69 -0.75 4.18 4.20 2jm3A13 ILE 84 HB -0.06 -0.04 0.10 -0.04 1.89 1.84 2jm3A13 ILE 84 HG12 -0.03 -0.02 0.02 -0.04 1.49 1.42 2jm3A13 ILE 84 HG13 -0.04 0.18 0.09 -0.04 1.21 1.40 2jm3A13 ILE 84 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.82 2jm3A13 ILE 84 HD13 -0.07 -0.01 -0.05 -0.04 0.88 0.71 2jm3A13 LYS 85 H 0.01 0.25 0.24 -0.55 8.42 8.37 2jm3A13 LYS 85 HA 0.05 0.14 0.97 -0.75 4.32 4.72 2jm3A13 LYS 85 HB2 0.04 0.09 0.18 -0.04 1.87 2.14 2jm3A13 LYS 85 HB3 0.03 -0.03 -0.14 -0.04 1.79 1.60 2jm3A13 LYS 85 HG2 0.02 -0.04 -0.06 -0.04 1.46 1.34 2jm3A13 LYS 85 HG3 0.02 -0.02 -0.11 -0.04 1.46 1.31 2jm3A13 LYS 85 HD2 0.02 -0.03 -0.02 -0.04 1.69 1.61 2jm3A13 LYS 85 HD3 0.01 0.17 0.01 -0.04 1.68 1.83 2jm3A13 LYS 85 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2jm3A13 LYS 85 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 2jm3A13 ILE 86 H 0.05 0.82 0.34 -0.55 8.25 8.92 2jm3A13 ILE 86 HA 0.03 0.16 0.84 -0.75 4.18 4.46 2jm3A13 ILE 86 HB 0.04 0.00 -0.14 -0.04 1.89 1.76 2jm3A13 ILE 86 HG12 0.05 0.05 -0.30 -0.04 1.49 1.25 2jm3A13 ILE 86 HG13 0.07 -0.10 -0.42 -0.04 1.21 0.72 2jm3A13 ILE 86 HG23 0.03 -0.02 0.00 -0.04 0.93 0.90 2jm3A13 ILE 86 HD13 0.10 0.00 -0.20 -0.04 0.88 0.74 2jm3A13 GLU 87 H 0.02 0.17 0.10 -0.55 8.60 8.35 2jm3A13 GLU 87 HA 0.02 0.14 0.93 -0.75 4.29 4.63 2jm3A13 GLU 87 HB2 0.01 0.03 -0.03 -0.04 2.09 2.06 2jm3A13 GLU 87 HB3 0.01 0.03 0.03 -0.04 1.99 2.02 2jm3A13 GLU 87 HG2 0.02 -0.04 0.05 -0.04 2.34 2.33 2jm3A13 GLU 87 HG3 0.01 0.00 0.13 -0.04 2.34 2.45 2jm3A13 LEU 88 H 0.02 0.15 0.05 -0.55 8.37 8.05 2jm3A13 LEU 88 HA 0.01 0.12 0.65 -0.75 4.35 4.37 2jm3A13 LEU 88 HB2 0.01 0.12 0.04 -0.04 1.64 1.77 2jm3A13 LEU 88 HB3 0.01 -0.11 0.07 -0.04 1.64 1.58 2jm3A13 LEU 88 HG 0.00 0.29 -0.35 -0.04 1.64 1.55 2jm3A13 LEU 88 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 2jm3A13 LEU 88 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.74 2jm3A13 PRO 89 HA 0.01 0.07 0.48 -0.51 4.44 4.49 2jm3A13 PRO 89 HB2 0.00 0.05 -0.04 -0.04 2.28 2.26 2jm3A13 PRO 89 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2jm3A13 PRO 89 HG2 0.01 -0.02 0.09 -0.04 2.03 2.06 2jm3A13 PRO 89 HG3 0.01 0.05 0.09 -0.04 2.03 2.14 2jm3A13 PRO 89 HD2 0.01 0.03 0.22 -0.04 3.68 3.89 2jm3A13 PRO 89 HD3 0.01 0.34 0.39 -0.04 3.65 4.35 2jm3A13 PRO 90 HA 0.00 0.06 0.32 -0.51 4.44 4.31 2jm3A13 PRO 90 HB2 0.00 -0.05 0.08 -0.04 2.28 2.28 2jm3A13 PRO 90 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 2jm3A13 PRO 90 HG2 0.00 0.01 0.09 -0.04 2.03 2.10 2jm3A13 PRO 90 HG3 0.00 0.05 0.10 -0.04 2.03 2.15 2jm3A13 PRO 90 HD2 0.00 0.09 0.19 -0.04 3.68 3.92 2jm3A13 PRO 90 HD3 0.00 0.17 0.24 -0.04 3.65 4.02 2jm3A13 LYS 91 H 0.00 0.19 -0.18 -0.55 8.42 7.87 2jm3A13 LYS 91 HA -0.00 0.24 0.45 -0.75 4.32 4.26 2jm3A13 LYS 91 HB2 -0.00 -0.02 0.02 -0.04 1.87 1.83 2jm3A13 LYS 91 HB3 -0.00 0.03 0.05 -0.04 1.79 1.82 2jm3A13 LYS 91 HG2 -0.00 -0.13 -0.94 -0.04 1.46 0.34 2jm3A13 LYS 91 HG3 -0.00 -0.02 -0.12 -0.04 1.46 1.28 2jm3A13 LYS 91 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.55 2jm3A13 LYS 91 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.58 2jm3A13 LYS 91 HE2 -0.00 -0.06 0.00 -0.04 2.99 2.89 2jm3A13 LYS 91 HE3 -0.00 0.19 0.08 -0.04 2.99 3.22