============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 2 0.840 -5.921 -7.889 -16.836 -99.200 -91.000 HIS 4 0.900 -16.598 -10.143 -16.360 -99.200 -91.000 HIS 29 0.900 -5.520 -7.329 -21.439 -99.200 -91.000 HIS 37 0.900 -22.926 4.061 -7.387 -99.200 -91.000 PHE 42 1.000 -23.264 3.425 8.931 -99.200 -91.000 TYR 46 0.840 -23.444 -6.510 0.020 -99.200 -91.000 TYR 78 0.840 -15.476 -3.498 -25.092 -99.200 -91.000 TYR 101 0.840 -22.155 -11.308 -11.937 -99.200 -91.000 HIS 110 0.900 -6.925 8.613 -7.359 -99.200 -91.000 HIS 111 0.900 -13.564 12.340 -8.361 -99.200 -91.000 PHE 114 1.000 -2.913 13.207 3.220 -99.200 -91.000 TRP 115 1.040 0.641 8.589 -0.580 -99.200 -91.000 TRP6 115 1.020 1.534 8.350 -2.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jmvA1 MET 1 HA 0.03 -0.13 0.21 -0.75 4.52 3.87 1jmvA1 MET 1 HB2 0.00 -0.06 0.05 -0.04 2.15 2.10 1jmvA1 MET 1 HB3 0.03 -0.02 0.02 -0.04 2.03 2.02 1jmvA1 MET 1 HG2 0.14 0.24 -0.13 -0.04 2.63 2.85 1jmvA1 MET 1 HG3 0.33 -0.13 0.05 -0.04 2.56 2.76 1jmvA1 MET 1 HE3 -0.19 -0.02 0.03 -0.04 2.10 1.88 1jmvA1 TYR 2 H -0.12 0.04 0.05 -0.55 8.29 7.71 1jmvA1 TYR 2 HA -0.02 0.03 0.43 -0.75 4.56 4.25 1jmvA1 TYR 2 HB2 -0.41 0.04 -0.02 -0.04 3.06 2.63 1jmvA1 TYR 2 HB3 -0.12 -0.13 -0.14 -0.04 2.98 2.54 1jmvA1 TYR 2 HD2 -0.70 0.02 -0.09 -0.04 7.15 6.34 1jmvA1 TYR 2 HE2 -0.10 0.02 -0.00 -0.04 6.85 6.72 1jmvA1 LYS 3 H 0.17 0.02 0.23 -0.55 8.42 8.28 1jmvA1 LYS 3 HA 0.11 0.33 0.92 -0.75 4.32 4.93 1jmvA1 LYS 3 HB2 0.11 -0.01 0.14 -0.04 1.87 2.07 1jmvA1 LYS 3 HB3 0.08 -0.02 0.14 -0.04 1.79 1.94 1jmvA1 LYS 3 HG2 0.07 0.10 -0.07 -0.04 1.46 1.52 1jmvA1 LYS 3 HG3 0.08 0.09 0.01 -0.04 1.46 1.60 1jmvA1 LYS 3 HD2 0.06 -0.03 0.04 -0.04 1.69 1.72 1jmvA1 LYS 3 HD3 0.05 -0.03 0.03 -0.04 1.68 1.69 1jmvA1 LYS 3 HE2 0.04 0.01 0.03 -0.04 2.99 3.03 1jmvA1 LYS 3 HE3 0.03 -0.07 0.02 -0.04 2.99 2.93 1jmvA1 HIS 4 H 0.16 -0.03 0.09 -0.55 8.41 8.08 1jmvA1 HIS 4 HA 0.04 0.20 0.85 -0.75 4.63 4.96 1jmvA1 HIS 4 HB2 0.05 0.09 -0.23 -0.04 3.26 3.13 1jmvA1 HIS 4 HB3 0.04 0.01 0.19 -0.04 3.20 3.40 1jmvA1 HIS 4 HD2 0.01 0.14 -0.31 -0.04 6.97 6.77 1jmvA1 HIS 4 HE1 0.08 -0.06 -0.06 -0.04 7.75 7.67 1jmvA1 ILE 5 H 0.16 0.80 0.19 -0.55 8.25 8.85 1jmvA1 ILE 5 HA -0.14 0.14 0.92 -0.75 4.18 4.34 1jmvA1 ILE 5 HB -0.04 0.07 0.13 -0.04 1.89 2.01 1jmvA1 ILE 5 HG12 -0.33 -0.05 -0.12 -0.04 1.49 0.96 1jmvA1 ILE 5 HG13 -0.06 -0.06 -0.21 -0.04 1.21 0.84 1jmvA1 ILE 5 HG23 -0.15 -0.02 -0.20 -0.04 0.93 0.53 1jmvA1 ILE 5 HD13 -0.10 0.02 -0.17 -0.04 0.88 0.59 1jmvA1 LEU 6 H -0.15 0.74 0.39 -0.55 8.37 8.80 1jmvA1 LEU 6 HA -0.08 0.17 0.91 -0.75 4.35 4.60 1jmvA1 LEU 6 HB2 -0.20 0.02 -0.10 -0.04 1.64 1.33 1jmvA1 LEU 6 HB3 -0.12 -0.02 0.14 -0.04 1.64 1.60 1jmvA1 LEU 6 HG -0.07 -0.03 -0.42 -0.04 1.64 1.07 1jmvA1 LEU 6 HD13 -0.08 0.01 -0.34 -0.04 0.93 0.48 1jmvA1 LEU 6 HD23 -0.06 -0.01 -0.19 -0.04 0.89 0.58 1jmvA1 VAL 7 H -0.05 0.68 0.32 -0.55 8.24 8.65 1jmvA1 VAL 7 HA -0.07 0.23 1.12 -0.75 4.13 4.66 1jmvA1 VAL 7 HB -0.06 0.01 -0.03 -0.04 2.12 2.00 1jmvA1 VAL 7 HG13 -0.03 0.04 0.07 -0.04 0.97 1.01 1jmvA1 VAL 7 HG23 -0.04 -0.01 -0.26 -0.04 0.95 0.59 1jmvA1 ALA 8 H -0.05 0.72 0.33 -0.55 8.40 8.85 1jmvA1 ALA 8 HA -0.02 0.23 0.90 -0.75 4.34 4.69 1jmvA1 ALA 8 HB3 -0.05 -0.03 0.09 -0.04 1.41 1.38 1jmvA1 VAL 9 H 0.03 0.60 0.39 -0.55 8.24 8.71 1jmvA1 VAL 9 HA 0.02 0.13 0.88 -0.75 4.13 4.40 1jmvA1 VAL 9 HB 0.03 -0.20 0.09 -0.04 2.12 1.99 1jmvA1 VAL 9 HG13 0.00 0.05 -0.12 -0.04 0.97 0.85 1jmvA1 VAL 9 HG23 0.07 0.05 -0.02 -0.04 0.95 1.01 1jmvA1 ASP 10 H 0.06 0.11 0.19 -0.55 8.40 8.21 1jmvA1 ASP 10 HA 0.21 0.26 0.87 -0.75 4.63 5.22 1jmvA1 ASP 10 HB2 0.11 0.05 0.17 -0.04 2.71 3.01 1jmvA1 ASP 10 HB3 0.08 0.07 0.06 -0.04 2.70 2.88 1jmvA1 LEU 11 H 0.06 0.02 -0.12 -0.55 8.37 7.78 1jmvA1 LEU 11 HA -0.02 0.06 0.24 -0.75 4.35 3.88 1jmvA1 LEU 11 HB2 -0.15 0.23 -0.02 -0.04 1.64 1.66 1jmvA1 LEU 11 HB3 -0.11 0.01 0.14 -0.04 1.64 1.64 1jmvA1 LEU 11 HG -0.32 -0.01 -0.32 -0.04 1.64 0.95 1jmvA1 LEU 11 HD13 -0.50 0.01 -0.05 -0.04 0.93 0.34 1jmvA1 LEU 11 HD23 -0.08 -0.00 -0.12 -0.04 0.89 0.65 1jmvA1 SER 12 H 0.06 -0.12 -0.35 -0.55 8.46 7.51 1jmvA1 SER 12 HA 0.01 0.19 0.44 -0.75 4.49 4.39 1jmvA1 SER 12 HB2 0.04 0.03 0.09 -0.04 3.95 4.08 1jmvA1 SER 12 HB3 0.09 0.10 0.01 -0.04 3.93 4.09 1jmvA1 GLU 13 H 0.02 0.18 0.13 -0.55 8.60 8.39 1jmvA1 GLU 13 HA 0.01 0.16 0.36 -0.75 4.29 4.07 1jmvA1 GLU 13 HB2 0.02 0.00 0.03 -0.04 2.09 2.09 1jmvA1 GLU 13 HB3 0.01 0.08 0.11 -0.04 1.99 2.15 1jmvA1 GLU 13 HG2 -0.00 0.06 0.05 -0.04 2.34 2.41 1jmvA1 GLU 13 HG3 -0.00 -0.09 0.13 -0.04 2.34 2.33 1jmvA1 GLU 14 H 0.09 -0.04 -0.51 -0.55 8.60 7.59 1jmvA1 GLU 14 HA 0.02 0.25 0.64 -0.75 4.29 4.45 1jmvA1 GLU 14 HB2 0.11 -0.06 -0.08 -0.04 2.09 2.01 1jmvA1 GLU 14 HB3 -0.02 -0.01 0.05 -0.04 1.99 1.97 1jmvA1 GLU 14 HG2 0.07 0.03 -0.23 -0.04 2.34 2.17 1jmvA1 GLU 14 HG3 0.04 0.18 -0.10 -0.04 2.34 2.41 1jmvA1 SER 15 H 0.03 0.51 -0.35 -0.55 8.46 8.10 1jmvA1 SER 15 HA -0.01 -0.06 0.34 -0.75 4.49 4.00 1jmvA1 SER 15 HB2 0.00 0.20 -0.01 -0.04 3.95 4.10 1jmvA1 SER 15 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.87 1jmvA1 PRO 16 HA -0.01 0.07 0.40 -0.51 4.44 4.39 1jmvA1 PRO 16 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.26 1jmvA1 PRO 16 HB3 -0.00 0.08 0.03 -0.04 2.02 2.08 1jmvA1 PRO 16 HG2 -0.00 0.11 0.02 -0.04 2.03 2.12 1jmvA1 PRO 16 HG3 -0.00 0.05 -0.01 -0.04 2.03 2.02 1jmvA1 PRO 16 HD2 0.00 0.26 -0.27 -0.04 3.68 3.63 1jmvA1 PRO 16 HD3 0.00 0.07 -0.07 -0.04 3.65 3.61 1jmvA1 ILE 17 H -0.02 0.32 -0.27 -0.55 8.25 7.73 1jmvA1 ILE 17 HA -0.02 0.06 0.39 -0.75 4.18 3.85 1jmvA1 ILE 17 HB -0.05 0.10 0.13 -0.04 1.89 2.03 1jmvA1 ILE 17 HG12 -0.02 0.01 0.05 -0.04 1.49 1.50 1jmvA1 ILE 17 HG13 -0.01 -0.03 0.09 -0.04 1.21 1.22 1jmvA1 ILE 17 HG23 -0.04 -0.01 -0.04 -0.04 0.93 0.79 1jmvA1 ILE 17 HD13 -0.02 -0.02 0.08 -0.04 0.88 0.89 1jmvA1 LEU 18 H -0.04 0.28 -0.18 -0.55 8.37 7.87 1jmvA1 LEU 18 HA -0.06 0.06 0.37 -0.75 4.35 3.97 1jmvA1 LEU 18 HB2 -0.07 -0.06 0.02 -0.04 1.64 1.49 1jmvA1 LEU 18 HB3 -0.04 0.09 0.06 -0.04 1.64 1.71 1jmvA1 LEU 18 HG -0.06 0.01 -0.24 -0.04 1.64 1.32 1jmvA1 LEU 18 HD13 -0.08 0.01 -0.17 -0.04 0.93 0.64 1jmvA1 LEU 18 HD23 -0.05 -0.04 -0.11 -0.04 0.89 0.65 1jmvA1 LEU 19 H -0.03 0.52 -0.15 -0.55 8.37 8.16 1jmvA1 LEU 19 HA -0.04 0.01 0.36 -0.75 4.35 3.93 1jmvA1 LEU 19 HB2 -0.01 0.09 0.13 -0.04 1.64 1.80 1jmvA1 LEU 19 HB3 -0.01 0.01 -0.04 -0.04 1.64 1.55 1jmvA1 LEU 19 HG -0.02 0.04 -0.04 -0.04 1.64 1.59 1jmvA1 LEU 19 HD13 -0.00 -0.01 -0.18 -0.04 0.93 0.70 1jmvA1 LEU 19 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1jmvA1 LYS 20 H -0.03 0.67 -0.11 -0.55 8.42 8.40 1jmvA1 LYS 20 HA -0.03 0.03 0.42 -0.75 4.32 3.98 1jmvA1 LYS 20 HB2 -0.02 0.06 0.13 -0.04 1.87 2.00 1jmvA1 LYS 20 HB3 -0.02 -0.03 0.02 -0.04 1.79 1.73 1jmvA1 LYS 20 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.39 1jmvA1 LYS 20 HG3 -0.01 0.31 0.06 -0.04 1.46 1.78 1jmvA1 LYS 20 HD2 -0.01 -0.03 -0.05 -0.04 1.69 1.56 1jmvA1 LYS 20 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1jmvA1 LYS 20 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1jmvA1 LYS 20 HE3 -0.00 -0.05 -0.08 -0.04 2.99 2.82 1jmvA1 LYS 21 H -0.04 0.48 -0.19 -0.55 8.42 8.12 1jmvA1 LYS 21 HA -0.03 0.02 0.44 -0.75 4.32 3.99 1jmvA1 LYS 21 HB2 -0.04 -0.01 0.10 -0.04 1.87 1.87 1jmvA1 LYS 21 HB3 -0.05 0.13 0.16 -0.04 1.79 1.99 1jmvA1 LYS 21 HG2 -0.05 -0.00 -0.18 -0.04 1.46 1.19 1jmvA1 LYS 21 HG3 -0.04 -0.05 -0.19 -0.04 1.46 1.14 1jmvA1 LYS 21 HD2 -0.05 -0.02 -0.04 -0.04 1.69 1.55 1jmvA1 LYS 21 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.53 1jmvA1 LYS 21 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 1jmvA1 LYS 21 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 1jmvA1 ALA 22 H -0.06 0.52 -0.20 -0.55 8.40 8.11 1jmvA1 ALA 22 HA -0.08 -0.00 0.38 -0.75 4.34 3.88 1jmvA1 ALA 22 HB3 -0.08 0.02 0.03 -0.04 1.41 1.33 1jmvA1 VAL 23 H -0.10 0.54 -0.21 -0.55 8.24 7.92 1jmvA1 VAL 23 HA -0.41 0.04 0.40 -0.75 4.13 3.40 1jmvA1 VAL 23 HB -0.07 0.09 0.15 -0.04 2.12 2.25 1jmvA1 VAL 23 HG13 -0.09 0.00 -0.15 -0.04 0.97 0.70 1jmvA1 VAL 23 HG23 -0.08 0.03 -0.09 -0.04 0.95 0.76 1jmvA1 GLY 24 H -0.06 0.52 -0.14 -0.55 8.43 8.19 1jmvA1 GLY 24 HA2 -0.02 0.01 0.36 -0.51 4.01 3.85 1jmvA1 GLY 24 HA3 -0.02 0.05 0.31 -0.51 4.01 3.84 1jmvA1 ILE 25 H -0.04 0.37 -0.34 -0.55 8.25 7.68 1jmvA1 ILE 25 HA 0.10 0.03 0.50 -0.75 4.18 4.06 1jmvA1 ILE 25 HB -0.05 0.14 0.09 -0.04 1.89 2.03 1jmvA1 ILE 25 HG12 0.05 -0.04 -0.01 -0.04 1.49 1.44 1jmvA1 ILE 25 HG13 -0.01 0.20 0.05 -0.04 1.21 1.41 1jmvA1 ILE 25 HG23 0.07 -0.02 -0.12 -0.04 0.93 0.82 1jmvA1 ILE 25 HD13 -0.04 -0.03 -0.07 -0.04 0.88 0.69 1jmvA1 ALA 26 H -0.14 0.52 -0.08 -0.55 8.40 8.15 1jmvA1 ALA 26 HA 0.03 -0.03 0.32 -0.75 4.34 3.90 1jmvA1 ALA 26 HB3 -0.42 0.07 0.04 -0.04 1.41 1.05 1jmvA1 LYS 27 H -0.08 0.60 -0.19 -0.55 8.42 8.20 1jmvA1 LYS 27 HA 0.18 0.04 0.47 -0.75 4.32 4.25 1jmvA1 LYS 27 HB2 0.03 0.12 0.13 -0.04 1.87 2.10 1jmvA1 LYS 27 HB3 0.07 -0.05 -0.01 -0.04 1.79 1.76 1jmvA1 LYS 27 HG2 0.24 -0.03 0.05 -0.04 1.46 1.68 1jmvA1 LYS 27 HG3 0.07 0.09 0.03 -0.04 1.46 1.61 1jmvA1 LYS 27 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.62 1jmvA1 LYS 27 HD3 0.07 -0.04 0.00 -0.04 1.68 1.67 1jmvA1 LYS 27 HE2 0.14 -0.02 0.02 -0.04 2.99 3.08 1jmvA1 LYS 27 HE3 0.18 0.06 0.00 -0.04 2.99 3.20 1jmvA1 ARG 28 H 0.06 0.35 -0.18 -0.55 8.46 8.13 1jmvA1 ARG 28 HA -0.01 0.01 0.41 -0.75 4.34 3.99 1jmvA1 ARG 28 HB2 0.06 0.13 0.23 -0.04 1.90 2.28 1jmvA1 ARG 28 HB3 -0.14 -0.03 -0.01 -0.04 1.80 1.58 1jmvA1 ARG 28 HG2 -0.05 -0.04 0.08 -0.04 1.67 1.62 1jmvA1 ARG 28 HG3 -0.00 -0.01 0.07 -0.04 1.67 1.69 1jmvA1 ARG 28 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 1jmvA1 ARG 28 HD3 -0.01 -0.06 0.01 -0.04 3.22 3.12 1jmvA1 HIS 29 H 0.21 0.32 -0.34 -0.55 8.41 8.05 1jmvA1 HIS 29 HA 0.04 0.12 0.74 -0.75 4.63 4.77 1jmvA1 HIS 29 HB2 0.12 0.01 0.01 -0.04 3.26 3.36 1jmvA1 HIS 29 HB3 0.11 0.22 0.08 -0.04 3.20 3.57 1jmvA1 HIS 29 HD2 0.12 0.29 0.04 -0.04 6.97 7.38 1jmvA1 HIS 29 HE1 -0.25 0.02 0.01 -0.04 7.75 7.48 1jmvA1 ASP 30 H 0.12 0.24 -0.32 -0.55 8.40 7.90 1jmvA1 ASP 30 HA 0.14 -0.02 0.35 -0.75 4.63 4.34 1jmvA1 ASP 30 HB2 0.06 -0.02 -0.06 -0.04 2.71 2.65 1jmvA1 ASP 30 HB3 0.07 0.13 0.15 -0.04 2.70 3.00 1jmvA1 ALA 31 H 0.18 0.43 -0.01 -0.55 8.40 8.46 1jmvA1 ALA 31 HA 0.12 0.26 0.97 -0.75 4.34 4.93 1jmvA1 ALA 31 HB3 0.14 0.03 -0.32 -0.04 1.41 1.22 1jmvA1 LYS 32 H 0.07 0.63 0.29 -0.55 8.42 8.85 1jmvA1 LYS 32 HA 0.09 0.09 0.51 -0.75 4.32 4.26 1jmvA1 LYS 32 HB2 -0.27 -0.01 0.26 -0.04 1.87 1.80 1jmvA1 LYS 32 HB3 -0.24 -0.11 0.10 -0.04 1.79 1.51 1jmvA1 LYS 32 HG2 -0.05 0.01 0.07 -0.04 1.46 1.44 1jmvA1 LYS 32 HG3 -0.07 0.16 0.18 -0.04 1.46 1.69 1jmvA1 LYS 32 HD2 -0.17 -0.07 0.03 -0.04 1.69 1.44 1jmvA1 LYS 32 HD3 -0.10 -0.00 0.03 -0.04 1.68 1.57 1jmvA1 LYS 32 HE2 -0.25 0.08 0.02 -0.04 2.99 2.80 1jmvA1 LYS 32 HE3 -1.05 -0.07 0.01 -0.04 2.99 1.84 1jmvA1 LEU 33 H 0.16 0.26 0.24 -0.55 8.37 8.48 1jmvA1 LEU 33 HA 0.11 0.22 0.88 -0.75 4.35 4.80 1jmvA1 LEU 33 HB2 -0.04 0.07 -0.10 -0.04 1.64 1.53 1jmvA1 LEU 33 HB3 0.25 0.10 0.11 -0.04 1.64 2.05 1jmvA1 LEU 33 HG 0.03 -0.03 -0.30 -0.04 1.64 1.30 1jmvA1 LEU 33 HD13 -0.06 0.02 -0.09 -0.04 0.93 0.76 1jmvA1 LEU 33 HD23 -0.11 -0.00 -0.18 -0.04 0.89 0.55 1jmvA1 SER 34 H 0.09 0.75 0.40 -0.55 8.46 9.15 1jmvA1 SER 34 HA 0.05 0.19 1.00 -0.75 4.49 4.97 1jmvA1 SER 34 HB2 0.04 0.05 0.04 -0.04 3.95 4.04 1jmvA1 SER 34 HB3 -0.02 0.01 0.07 -0.04 3.93 3.95 1jmvA1 ILE 35 H -0.02 0.66 0.35 -0.55 8.25 8.70 1jmvA1 ILE 35 HA -0.02 0.26 1.09 -0.75 4.18 4.76 1jmvA1 ILE 35 HB 0.00 -0.03 0.13 -0.04 1.89 1.95 1jmvA1 ILE 35 HG12 -0.00 0.02 -0.10 -0.04 1.49 1.37 1jmvA1 ILE 35 HG13 0.01 -0.05 -0.49 -0.04 1.21 0.64 1jmvA1 ILE 35 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.83 1jmvA1 ILE 35 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 1jmvA1 ILE 36 H -0.01 0.65 0.43 -0.55 8.25 8.77 1jmvA1 ILE 36 HA 0.01 0.31 1.07 -0.75 4.18 4.81 1jmvA1 ILE 36 HB -0.03 0.00 -0.27 -0.04 1.89 1.55 1jmvA1 ILE 36 HG12 -0.02 -0.05 -0.41 -0.04 1.49 0.96 1jmvA1 ILE 36 HG13 0.01 0.05 -0.30 -0.04 1.21 0.92 1jmvA1 ILE 36 HG23 -0.04 0.01 -0.21 -0.04 0.93 0.65 1jmvA1 ILE 36 HD13 -0.00 -0.01 -0.26 -0.04 0.88 0.57 1jmvA1 HIS 37 H 0.08 0.59 0.38 -0.55 8.41 8.91 1jmvA1 HIS 37 HA -0.01 0.31 1.02 -0.75 4.63 5.20 1jmvA1 HIS 37 HB2 -0.00 0.00 0.02 -0.04 3.26 3.25 1jmvA1 HIS 37 HB3 0.00 -0.05 0.14 -0.04 3.20 3.25 1jmvA1 HIS 37 HD2 0.01 -0.11 -0.22 -0.04 6.97 6.61 1jmvA1 HIS 37 HE1 0.01 0.05 -0.04 -0.04 7.75 7.72 1jmvA1 VAL 38 H -0.43 0.26 0.10 -0.55 8.24 7.62 1jmvA1 VAL 38 HA -0.20 0.26 1.03 -0.75 4.13 4.48 1jmvA1 VAL 38 HB -0.18 -0.03 0.05 -0.04 2.12 1.92 1jmvA1 VAL 38 HG13 -0.13 -0.02 -0.42 -0.04 0.97 0.36 1jmvA1 VAL 38 HG23 -0.10 0.00 -0.24 -0.04 0.95 0.57 1jmvA1 ASP 39 H -0.12 0.76 0.35 -0.55 8.40 8.85 1jmvA1 ASP 39 HA -0.02 0.07 0.64 -0.75 4.63 4.58 1jmvA1 ASP 39 HB2 0.04 -0.01 0.20 -0.04 2.71 2.90 1jmvA1 ASP 39 HB3 0.06 0.04 0.01 -0.04 2.70 2.77 1jmvA1 VAL 40 H -0.05 0.19 0.16 -0.55 8.24 7.99 1jmvA1 VAL 40 HA -0.07 0.16 0.44 -0.75 4.13 3.91 1jmvA1 VAL 40 HB -0.05 -0.01 0.16 -0.04 2.12 2.19 1jmvA1 VAL 40 HG13 -0.08 -0.02 -0.01 -0.04 0.97 0.82 1jmvA1 VAL 40 HG23 -0.05 0.00 0.12 -0.04 0.95 0.98 1jmvA1 ASN 41 H -0.04 0.48 0.27 -0.55 8.53 8.69 1jmvA1 ASN 41 HA -0.07 0.14 0.61 -0.75 4.76 4.68 1jmvA1 ASN 41 HB2 0.07 0.07 -0.30 -0.04 2.88 2.68 1jmvA1 ASN 41 HB3 0.09 0.03 -0.20 -0.04 2.79 2.67 1jmvA1 ASN 41 HD21 0.25 0.00 0.02 -0.04 7.03 7.26 1jmvA1 ASN 41 HD22 0.19 0.15 -0.10 -0.04 7.74 7.93 1jmvA1 PHE 42 H 0.39 0.17 0.08 -0.55 8.34 8.44 1jmvA1 PHE 42 HA 0.00 0.06 0.42 -0.75 4.62 4.35 1jmvA1 PHE 42 HB2 0.02 0.02 0.07 -0.04 3.15 3.22 1jmvA1 PHE 42 HB3 0.01 -0.03 0.06 -0.04 3.06 3.07 1jmvA1 PHE 42 HD2 0.01 -0.02 0.07 -0.04 7.28 7.30 1jmvA1 PHE 42 HE2 0.01 0.04 0.01 -0.04 7.38 7.40 1jmvA1 PHE 42 HZ 0.01 0.04 0.00 -0.04 7.32 7.32 1jmvA1 SER 43 H 0.09 0.17 0.20 -0.55 8.46 8.39 1jmvA1 SER 43 HA 0.04 -0.06 0.46 -0.75 4.49 4.18 1jmvA1 SER 43 HB2 0.05 0.04 0.12 -0.04 3.95 4.12 1jmvA1 SER 43 HB3 0.03 0.08 0.10 -0.04 3.93 4.09 1jmvA1 ASP 44 H 0.13 0.03 -0.17 -0.55 8.40 7.85 1jmvA1 ASP 44 HA 0.07 0.15 0.44 -0.75 4.63 4.53 1jmvA1 ASP 44 HB2 0.03 0.08 0.09 -0.04 2.71 2.87 1jmvA1 ASP 44 HB3 0.05 0.00 0.09 -0.04 2.70 2.80 1jmvA1 LEU 45 H 0.14 0.29 -0.58 -0.55 8.37 7.67 1jmvA1 LEU 45 HA 0.05 0.24 0.82 -0.75 4.35 4.71 1jmvA1 TYR 46 H 0.19 0.33 -0.22 -0.55 8.29 8.04 1jmvA1 TYR 46 HA 0.02 0.24 0.79 -0.75 4.56 4.87 1jmvA1 TYR 46 HB2 0.02 -0.13 0.21 -0.04 3.06 3.12 1jmvA1 TYR 46 HB3 0.02 0.09 0.20 -0.04 2.98 3.25 1jmvA1 TYR 46 HD2 0.01 0.24 0.00 -0.04 7.15 7.37 1jmvA1 TYR 46 HE2 0.01 0.03 -0.12 -0.04 6.85 6.73 1jmvA1 THR 47 H -0.18 0.15 0.25 -0.55 8.28 7.95 1jmvA1 THR 47 HA -0.20 0.25 0.93 -0.75 4.39 4.62 1jmvA1 THR 47 HB -0.09 -0.00 0.16 -0.04 4.32 4.34 1jmvA1 THR 47 HG23 -0.03 0.04 -0.12 -0.04 1.22 1.07 1jmvA1 GLY 48 H -1.64 -0.02 -0.03 -0.55 8.43 6.20 1jmvA1 GLY 48 HA2 -0.51 -0.00 0.29 -0.51 4.01 3.27 1jmvA1 GLY 48 HA3 -0.25 0.29 0.91 -0.51 4.01 4.45 1jmvA1 LEU 49 H 0.02 0.13 0.14 -0.55 8.37 8.11 1jmvA1 LEU 49 HA 0.13 0.15 0.73 -0.75 4.35 4.61 1jmvA1 LEU 49 HB2 0.12 0.02 0.05 -0.04 1.64 1.79 1jmvA1 LEU 49 HB3 0.13 -0.00 -0.04 -0.04 1.64 1.69 1jmvA1 LEU 49 HG 0.22 -0.05 -0.05 -0.04 1.64 1.72 1jmvA1 LEU 49 HD13 0.20 0.01 -0.14 -0.04 0.93 0.95 1jmvA1 LEU 49 HD23 0.14 0.02 -0.12 -0.04 0.89 0.89 1jmvA1 ILE 50 H 0.07 0.65 0.43 -0.55 8.25 8.85 1jmvA1 ILE 50 HA 0.04 0.22 0.95 -0.75 4.18 4.64 1jmvA1 ILE 50 HB 0.05 -0.11 0.16 -0.04 1.89 1.94 1jmvA1 ILE 50 HG12 0.04 0.08 -0.14 -0.04 1.49 1.44 1jmvA1 ILE 50 HG13 0.03 -0.08 -0.08 -0.04 1.21 1.05 1jmvA1 ILE 50 HG23 0.03 -0.02 -0.24 -0.04 0.93 0.66 1jmvA1 ILE 50 HD13 0.01 0.06 -0.13 -0.04 0.88 0.77 1jmvA1 ASP 51 H 0.04 0.27 0.11 -0.55 8.40 8.28 1jmvA1 ASP 51 HA 0.03 0.18 0.77 -0.75 4.63 4.84 1jmvA1 ASP 51 HB2 0.09 0.12 0.11 -0.04 2.71 2.99 1jmvA1 ASP 51 HB3 0.04 0.01 0.26 -0.04 2.70 2.97 1jmvA1 VAL 52 H 0.01 0.67 0.38 -0.55 8.24 8.75 1jmvA1 VAL 52 HA 0.02 -0.00 0.36 -0.75 4.13 3.75 1jmvA1 VAL 52 HB 0.01 0.11 -0.05 -0.04 2.12 2.15 1jmvA1 VAL 52 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 1jmvA1 VAL 52 HG23 0.03 0.01 -0.11 -0.04 0.95 0.85 1jmvA1 ASN 53 H 0.00 0.16 -0.09 -0.55 8.53 8.06 1jmvA1 ASN 53 HA 0.00 0.13 0.48 -0.75 4.76 4.62 1jmvA1 ASN 53 HB2 -0.01 -0.01 0.17 -0.04 2.88 2.99 1jmvA1 ASN 53 HB3 0.00 -0.04 0.09 -0.04 2.79 2.81 1jmvA1 ASN 53 HD21 -0.00 0.07 0.03 -0.04 7.03 7.09 1jmvA1 ASN 53 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 1jmvA1 MET 54 H 0.02 0.05 -0.18 -0.55 8.47 7.82 1jmvA1 MET 54 HA 0.01 0.11 0.38 -0.75 4.52 4.27 1jmvA1 MET 54 HB2 0.03 -0.01 0.11 -0.04 2.15 2.23 1jmvA1 MET 54 HB3 0.02 0.08 0.14 -0.04 2.03 2.24 1jmvA1 MET 54 HG2 0.02 0.00 -0.02 -0.04 2.63 2.60 1jmvA1 MET 54 HG3 0.02 0.01 -0.19 -0.04 2.56 2.36 1jmvA1 MET 54 HE3 0.01 0.00 0.02 -0.04 2.10 2.09 1jmvA1 SER 55 H 0.02 0.49 -0.11 -0.55 8.46 8.31 1jmvA1 SER 55 HA 0.01 0.07 0.30 -0.75 4.49 4.11 1jmvA1 SER 55 HB2 0.01 0.05 0.08 -0.04 3.95 4.05 1jmvA1 SER 55 HB3 0.01 -0.10 -0.20 -0.04 3.93 3.60 1jmvA1 SER 56 H 0.01 0.58 -0.25 -0.55 8.46 8.26 1jmvA1 SER 56 HA 0.01 -0.10 0.37 -0.75 4.49 4.02 1jmvA1 SER 56 HB2 0.00 0.02 0.17 -0.04 3.95 4.11 1jmvA1 SER 56 HB3 0.00 0.21 0.20 -0.04 3.93 4.30 1jmvA1 MET 57 H 0.01 0.46 -0.15 -0.55 8.47 8.24 1jmvA1 MET 57 HA 0.00 0.02 0.41 -0.75 4.52 4.20 1jmvA1 MET 57 HB2 0.01 0.10 0.13 -0.04 2.15 2.34 1jmvA1 MET 57 HB3 0.01 -0.04 0.09 -0.04 2.03 2.04 1jmvA1 MET 57 HG2 0.00 -0.03 0.06 -0.04 2.63 2.62 1jmvA1 MET 57 HG3 0.01 0.17 0.11 -0.04 2.56 2.80 1jmvA1 MET 57 HE3 0.01 -0.00 0.01 -0.04 2.10 2.07 1jmvA1 GLN 58 H 0.01 0.40 -0.41 -0.55 8.47 7.92 1jmvA1 GLN 58 HA 0.00 0.17 0.86 -0.75 4.36 4.63 1jmvA1 GLN 58 HB2 0.01 -0.04 0.04 -0.04 2.15 2.12 1jmvA1 GLN 58 HB3 0.01 -0.04 0.13 -0.04 2.02 2.07 1jmvA1 GLN 58 HG2 0.01 0.02 -0.08 -0.04 2.40 2.30 1jmvA1 GLN 58 HG3 0.01 0.05 -0.17 -0.04 2.39 2.24 1jmvA1 GLN 58 HE21 0.01 -0.04 -0.04 -0.04 6.97 6.86 1jmvA1 GLN 58 HE22 0.01 0.01 -0.04 -0.04 7.69 7.63 1jmvA1 ASP 59 H 0.00 0.47 -0.14 -0.55 8.40 8.19 1jmvA1 ASP 59 HA 0.00 -0.02 0.36 -0.75 4.63 4.23 1jmvA1 ASP 59 HB2 0.00 -0.00 -0.20 -0.04 2.71 2.47 1jmvA1 ASP 59 HB3 0.00 0.10 0.15 -0.04 2.70 2.92 1jmvA1 ARG 60 H 0.01 0.46 -0.12 -0.55 8.46 8.26 1jmvA1 ARG 60 HA 0.01 0.26 0.75 -0.75 4.34 4.60 1jmvA1 ARG 60 HB2 0.01 -0.13 -0.01 -0.04 1.90 1.73 1jmvA1 ARG 60 HB3 0.01 -0.06 0.07 -0.04 1.80 1.77 1jmvA1 ARG 60 HG2 0.01 0.07 -0.11 -0.04 1.67 1.59 1jmvA1 ARG 60 HG3 0.01 0.10 -0.29 -0.04 1.67 1.45 1jmvA1 ARG 60 HD2 0.01 -0.05 -0.07 -0.04 3.22 3.07 1jmvA1 ARG 60 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.10 1jmvA1 ILE 61 H 0.01 0.11 -0.24 -0.55 8.25 7.58 1jmvA1 ILE 61 HA 0.01 -0.11 0.34 -0.75 4.18 3.66 1jmvA1 SER 62 H 0.01 -0.09 0.26 -0.55 8.46 8.09 1jmvA1 SER 62 HA 0.01 0.30 0.98 -0.75 4.49 5.02 1jmvA1 THR 63 H 0.01 -0.05 0.17 -0.55 8.28 7.87 1jmvA1 THR 63 HA 0.01 0.35 0.97 -0.75 4.39 4.96 1jmvA1 THR 63 HB 0.02 -0.04 0.15 -0.04 4.32 4.41 1jmvA1 THR 63 HG23 0.02 0.06 -0.03 -0.04 1.22 1.23 1jmvA1 GLU 64 H -0.00 0.26 0.18 -0.55 8.60 8.49 1jmvA1 GLU 64 HA -0.01 0.16 0.46 -0.75 4.29 4.15 1jmvA1 GLU 64 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.10 1jmvA1 GLU 64 HB3 -0.02 0.06 0.05 -0.04 1.99 2.04 1jmvA1 GLU 64 HG2 -0.00 -0.00 0.08 -0.04 2.34 2.38 1jmvA1 GLU 64 HG3 -0.01 0.06 0.03 -0.04 2.34 2.38 1jmvA1 THR 65 H -0.01 0.05 -0.15 -0.55 8.28 7.62 1jmvA1 THR 65 HA -0.09 0.16 0.39 -0.75 4.39 4.09 1jmvA1 THR 65 HB 0.02 -0.07 0.05 -0.04 4.32 4.28 1jmvA1 THR 65 HG23 -0.07 0.03 -0.18 -0.04 1.22 0.96 1jmvA1 GLN 66 H 0.00 0.05 -0.24 -0.55 8.47 7.73 1jmvA1 GLN 66 HA 0.01 0.09 0.40 -0.75 4.36 4.11 1jmvA1 GLN 66 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 1jmvA1 GLN 66 HB3 0.02 0.05 -0.01 -0.04 2.02 2.03 1jmvA1 GLN 66 HG2 0.04 0.04 -0.02 -0.04 2.40 2.43 1jmvA1 GLN 66 HG3 0.03 -0.09 0.04 -0.04 2.39 2.33 1jmvA1 GLN 66 HE21 0.03 0.09 -0.05 -0.04 6.97 7.00 1jmvA1 GLN 66 HE22 0.04 -0.01 -0.06 -0.04 7.69 7.62 1jmvA1 LYS 67 H -0.01 0.41 -0.25 -0.55 8.42 8.01 1jmvA1 LYS 67 HA -0.00 0.05 0.37 -0.75 4.32 3.99 1jmvA1 LYS 67 HB2 -0.00 0.04 0.02 -0.04 1.87 1.89 1jmvA1 LYS 67 HB3 -0.01 0.03 0.13 -0.04 1.79 1.90 1jmvA1 LYS 67 HG2 -0.01 0.02 -0.06 -0.04 1.46 1.38 1jmvA1 LYS 67 HG3 -0.01 0.00 -0.26 -0.04 1.46 1.16 1jmvA1 LYS 67 HD2 -0.00 -0.08 0.06 -0.04 1.69 1.63 1jmvA1 LYS 67 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.65 1jmvA1 LYS 67 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.93 1jmvA1 LYS 67 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1jmvA1 ALA 68 H -0.03 0.57 -0.26 -0.55 8.40 8.14 1jmvA1 ALA 68 HA -0.02 0.03 0.38 -0.75 4.34 3.98 1jmvA1 ALA 68 HB3 -0.06 0.03 0.09 -0.04 1.41 1.43 1jmvA1 LEU 69 H -0.04 0.40 -0.27 -0.55 8.37 7.92 1jmvA1 LEU 69 HA -0.02 -0.00 0.41 -0.75 4.35 3.99 1jmvA1 LEU 69 HB2 0.00 -0.00 0.07 -0.04 1.64 1.67 1jmvA1 LEU 69 HB3 0.01 0.12 0.12 -0.04 1.64 1.85 1jmvA1 LEU 69 HG 0.01 0.01 -0.25 -0.04 1.64 1.37 1jmvA1 LEU 69 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.78 1jmvA1 LEU 69 HD23 0.04 -0.02 -0.15 -0.04 0.89 0.71 1jmvA1 LEU 70 H -0.01 0.50 -0.17 -0.55 8.37 8.15 1jmvA1 LEU 70 HA 0.00 0.01 0.39 -0.75 4.35 4.00 1jmvA1 LEU 70 HB2 -0.00 0.10 0.16 -0.04 1.64 1.86 1jmvA1 LEU 70 HB3 -0.00 0.02 -0.04 -0.04 1.64 1.57 1jmvA1 LEU 70 HG 0.00 -0.04 -0.02 -0.04 1.64 1.54 1jmvA1 LEU 70 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 1jmvA1 LEU 70 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 1jmvA1 ASP 71 H -0.01 0.59 -0.11 -0.55 8.40 8.33 1jmvA1 ASP 71 HA -0.00 0.04 0.41 -0.75 4.63 4.32 1jmvA1 ASP 71 HB2 -0.01 0.02 0.17 -0.04 2.71 2.85 1jmvA1 ASP 71 HB3 -0.01 -0.02 -0.03 -0.04 2.70 2.60 1jmvA1 LEU 72 H -0.01 0.64 -0.14 -0.55 8.37 8.31 1jmvA1 LEU 72 HA -0.00 0.01 0.40 -0.75 4.35 4.00 1jmvA1 LEU 72 HB2 -0.01 0.12 0.12 -0.04 1.64 1.82 1jmvA1 LEU 72 HB3 -0.00 0.06 0.10 -0.04 1.64 1.75 1jmvA1 LEU 72 HG -0.00 0.01 -0.15 -0.04 1.64 1.46 1jmvA1 LEU 72 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1jmvA1 LEU 72 HD23 -0.01 -0.04 -0.09 -0.04 0.89 0.72 1jmvA1 ALA 73 H 0.00 0.59 -0.11 -0.55 8.40 8.33 1jmvA1 ALA 73 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 1jmvA1 ALA 73 HB3 0.01 0.00 0.08 -0.04 1.41 1.45 1jmvA1 GLU 74 H 0.00 0.51 -0.22 -0.55 8.60 8.34 1jmvA1 GLU 74 HA 0.01 0.03 0.41 -0.75 4.29 3.98 1jmvA1 GLU 74 HB2 0.00 -0.01 0.12 -0.04 2.09 2.16 1jmvA1 GLU 74 HB3 0.00 0.10 0.12 -0.04 1.99 2.16 1jmvA1 GLU 74 HG2 0.00 0.01 -0.12 -0.04 2.34 2.19 1jmvA1 GLU 74 HG3 0.00 -0.01 0.08 -0.04 2.34 2.36 1jmvA1 SER 75 H 0.01 0.32 -0.36 -0.55 8.46 7.87 1jmvA1 SER 75 HA 0.01 0.03 0.42 -0.75 4.49 4.19 1jmvA1 SER 75 HB2 0.01 -0.11 0.07 -0.04 3.95 3.88 1jmvA1 SER 75 HB3 0.00 0.00 0.09 -0.04 3.93 3.99 1jmvA1 VAL 76 H 0.02 0.35 -0.34 -0.55 8.24 7.72 1jmvA1 VAL 76 HA 0.03 -0.08 0.41 -0.75 4.13 3.73 1jmvA1 VAL 76 HB 0.05 0.22 0.12 -0.04 2.12 2.46 1jmvA1 VAL 76 HG13 0.07 -0.04 -0.22 -0.04 0.97 0.74 1jmvA1 VAL 76 HG23 0.02 0.02 -0.01 -0.04 0.95 0.94 1jmvA1 ASP 77 H 0.05 0.06 0.09 -0.55 8.40 8.05 1jmvA1 ASP 77 HA 0.04 0.17 0.55 -0.75 4.63 4.64 1jmvA1 ASP 77 HB2 0.05 -0.06 0.19 -0.04 2.71 2.85 1jmvA1 ASP 77 HB3 0.05 -0.01 0.20 -0.04 2.70 2.90 1jmvA1 TYR 78 H 0.10 0.74 -0.34 -0.55 8.29 8.24 1jmvA1 TYR 78 HA 0.00 0.08 0.45 -0.75 4.56 4.35 1jmvA1 TYR 78 HB2 0.00 -0.00 -0.41 -0.04 3.06 2.61 1jmvA1 TYR 78 HB3 0.00 -0.06 -0.25 -0.04 2.98 2.64 1jmvA1 TYR 78 HD2 0.01 0.05 -0.05 -0.04 7.15 7.12 1jmvA1 TYR 78 HE2 0.02 -0.02 -0.01 -0.04 6.85 6.79 1jmvA1 PRO 79 HA -0.05 0.07 0.60 -0.51 4.44 4.55 1jmvA1 PRO 79 HB2 -0.11 0.03 -0.01 -0.04 2.28 2.15 1jmvA1 PRO 79 HB3 -0.13 0.00 0.08 -0.04 2.02 1.93 1jmvA1 PRO 79 HG2 -0.47 0.03 0.14 -0.04 2.03 1.68 1jmvA1 PRO 79 HG3 -0.33 0.03 0.06 -0.04 2.03 1.75 1jmvA1 PRO 79 HD2 -1.30 0.11 0.19 -0.04 3.68 2.64 1jmvA1 PRO 79 HD3 -0.33 0.10 0.09 -0.04 3.65 3.46 1jmvA1 ILE 80 H 0.01 0.14 0.21 -0.55 8.25 8.06 1jmvA1 ILE 80 HA 0.09 0.29 0.90 -0.75 4.18 4.70 1jmvA1 ILE 80 HB 0.02 -0.05 0.06 -0.04 1.89 1.88 1jmvA1 ILE 80 HG12 0.05 0.18 0.03 -0.04 1.49 1.72 1jmvA1 ILE 80 HG13 0.03 -0.07 0.03 -0.04 1.21 1.16 1jmvA1 ILE 80 HG23 0.02 -0.04 -0.18 -0.04 0.93 0.70 1jmvA1 ILE 80 HD13 0.10 -0.02 -0.22 -0.04 0.88 0.70 1jmvA1 SER 81 H 0.04 0.66 0.30 -0.55 8.46 8.91 1jmvA1 SER 81 HA -0.02 0.13 0.67 -0.75 4.49 4.52 1jmvA1 SER 81 HB2 -0.02 -0.09 0.09 -0.04 3.95 3.89 1jmvA1 SER 81 HB3 -0.07 -0.00 0.06 -0.04 3.93 3.87 1jmvA1 GLU 82 H 0.01 0.08 0.14 -0.55 8.60 8.28 1jmvA1 GLU 82 HA -0.09 0.20 0.84 -0.75 4.29 4.49 1jmvA1 GLU 82 HB2 -0.25 -0.04 -0.00 -0.04 2.09 1.76 1jmvA1 GLU 82 HB3 -0.39 -0.06 0.01 -0.04 1.99 1.51 1jmvA1 GLU 82 HG2 -0.07 -0.02 -0.00 -0.04 2.34 2.21 1jmvA1 GLU 82 HG3 -0.81 0.05 -0.04 -0.04 2.34 1.50 1jmvA1 LYS 83 H -0.07 0.14 0.14 -0.55 8.42 8.08 1jmvA1 LYS 83 HA -0.02 0.25 0.81 -0.75 4.32 4.61 1jmvA1 LYS 83 HB2 -0.01 -0.20 0.15 -0.04 1.87 1.77 1jmvA1 LYS 83 HB3 -0.00 0.02 -0.00 -0.04 1.79 1.76 1jmvA1 LYS 83 HG2 -0.00 0.08 -0.13 -0.04 1.46 1.37 1jmvA1 LYS 83 HG3 -0.01 0.04 -0.54 -0.04 1.46 0.91 1jmvA1 LYS 83 HD2 -0.00 -0.11 -0.05 -0.04 1.69 1.49 1jmvA1 LYS 83 HD3 0.00 -0.00 -0.06 -0.04 1.68 1.58 1jmvA1 LYS 83 HE2 0.00 0.03 -0.10 -0.04 2.99 2.88 1jmvA1 LYS 83 HE3 -0.00 0.15 -0.09 -0.04 2.99 3.00 1jmvA1 LEU 84 H -0.02 0.78 0.40 -0.55 8.37 8.97 1jmvA1 LEU 84 HA 0.00 0.23 1.31 -0.75 4.35 5.15 1jmvA1 LEU 84 HB2 -0.02 -0.03 0.00 -0.04 1.64 1.56 1jmvA1 LEU 84 HB3 0.02 0.01 0.05 -0.04 1.64 1.68 1jmvA1 LEU 84 HG -0.17 -0.08 -0.31 -0.04 1.64 1.04 1jmvA1 LEU 84 HD13 -0.22 0.02 -0.13 -0.04 0.93 0.55 1jmvA1 LEU 84 HD23 -0.14 0.03 -0.12 -0.04 0.89 0.61 1jmvA1 SER 85 H 0.05 0.55 0.46 -0.55 8.46 8.97 1jmvA1 SER 85 HA 0.06 0.31 0.99 -0.75 4.49 5.11 1jmvA1 SER 85 HB2 0.08 0.01 -0.05 -0.04 3.95 3.94 1jmvA1 SER 85 HB3 0.06 -0.03 0.08 -0.04 3.93 4.00 1jmvA1 GLY 86 H 0.03 0.53 0.40 -0.55 8.43 8.84 1jmvA1 GLY 86 HA2 0.15 0.20 0.64 -0.51 4.01 4.48 1jmvA1 GLY 86 HA3 0.15 0.03 0.28 -0.51 4.01 3.96 1jmvA1 SER 87 H 0.25 0.28 0.15 -0.55 8.46 8.59 1jmvA1 SER 87 HA 0.04 0.25 1.09 -0.75 4.49 5.11 1jmvA1 SER 87 HB2 0.08 -0.06 -0.03 -0.04 3.95 3.89 1jmvA1 SER 87 HB3 0.11 0.02 0.16 -0.04 3.93 4.18 1jmvA1 GLY 88 H -0.02 0.51 0.14 -0.55 8.43 8.51 1jmvA1 GLY 88 HA2 0.05 0.13 -0.01 -0.51 4.01 3.67 1jmvA1 GLY 88 HA3 -0.04 0.07 0.51 -0.51 4.01 4.04 1jmvA1 ASP 89 H -0.13 0.15 0.07 -0.55 8.40 7.95 1jmvA1 ASP 89 HA -0.09 0.13 0.57 -0.75 4.63 4.49 1jmvA1 ASP 89 HB2 -0.06 0.03 0.16 -0.04 2.71 2.81 1jmvA1 ASP 89 HB3 -0.11 0.01 0.17 -0.04 2.70 2.72 1jmvA1 LEU 90 H -0.09 0.19 0.17 -0.55 8.37 8.09 1jmvA1 LEU 90 HA -0.11 0.08 0.27 -0.75 4.35 3.83 1jmvA1 LEU 90 HB2 -0.08 0.04 0.14 -0.04 1.64 1.70 1jmvA1 LEU 90 HB3 -0.08 -0.03 0.11 -0.04 1.64 1.60 1jmvA1 LEU 90 HG -0.07 0.02 -0.20 -0.04 1.64 1.35 1jmvA1 LEU 90 HD13 -0.08 0.00 -0.02 -0.04 0.93 0.79 1jmvA1 LEU 90 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.78 1jmvA1 GLY 91 H -0.08 0.12 -0.13 -0.55 8.43 7.80 1jmvA1 GLY 91 HA2 -0.07 0.09 0.36 -0.51 4.01 3.88 1jmvA1 GLY 91 HA3 -0.07 0.20 0.21 -0.51 4.01 3.84 1jmvA1 GLN 92 H -0.12 -0.05 -0.45 -0.55 8.47 7.32 1jmvA1 GLN 92 HA -0.10 0.13 0.37 -0.75 4.36 4.01 1jmvA1 GLN 92 HB2 -0.11 0.01 0.08 -0.04 2.15 2.09 1jmvA1 GLN 92 HB3 -0.21 -0.01 0.14 -0.04 2.02 1.90 1jmvA1 GLN 92 HG2 -0.67 0.02 -0.30 -0.04 2.40 1.41 1jmvA1 GLN 92 HG3 -0.13 0.07 -0.02 -0.04 2.39 2.26 1jmvA1 GLN 92 HE21 0.08 0.24 0.16 -0.04 6.97 7.40 1jmvA1 GLN 92 HE22 0.05 0.05 0.03 -0.04 7.69 7.78 1jmvA1 VAL 93 H -0.27 0.71 -0.14 -0.55 8.24 8.00 1jmvA1 VAL 93 HA -0.35 0.03 0.25 -0.75 4.13 3.30 1jmvA1 VAL 93 HB -0.17 0.07 -0.11 -0.04 2.12 1.87 1jmvA1 VAL 93 HG13 -0.02 -0.01 -0.27 -0.04 0.97 0.63 1jmvA1 VAL 93 HG23 -0.50 0.03 -0.36 -0.04 0.95 0.07 1jmvA1 LEU 94 H -0.11 0.64 -0.15 -0.55 8.37 8.21 1jmvA1 LEU 94 HA -0.04 -0.01 0.32 -0.75 4.35 3.86 1jmvA1 LEU 94 HB2 -0.07 0.07 0.02 -0.04 1.64 1.63 1jmvA1 LEU 94 HB3 -0.06 -0.01 -0.09 -0.04 1.64 1.45 1jmvA1 LEU 94 HG -0.08 0.08 -0.02 -0.04 1.64 1.57 1jmvA1 LEU 94 HD13 -0.07 -0.02 -0.14 -0.04 0.93 0.67 1jmvA1 LEU 94 HD23 -0.06 -0.02 -0.15 -0.04 0.89 0.62 1jmvA1 SER 95 H -0.06 0.61 -0.23 -0.55 8.46 8.23 1jmvA1 SER 95 HA -0.03 0.00 0.33 -0.75 4.49 4.05 1jmvA1 SER 95 HB2 -0.04 0.05 0.08 -0.04 3.95 4.00 1jmvA1 SER 95 HB3 -0.04 0.03 0.15 -0.04 3.93 4.03 1jmvA1 ASP 96 H -0.02 0.40 -0.30 -0.55 8.40 7.94 1jmvA1 ASP 96 HA 0.03 0.05 0.42 -0.75 4.63 4.38 1jmvA1 ASP 96 HB2 0.07 0.12 0.11 -0.04 2.71 2.97 1jmvA1 ASP 96 HB3 0.09 0.09 0.11 -0.04 2.70 2.96 1jmvA1 ALA 97 H 0.05 0.44 -0.16 -0.55 8.40 8.18 1jmvA1 ALA 97 HA 0.21 -0.01 0.33 -0.75 4.34 4.12 1jmvA1 ALA 97 HB3 0.06 0.01 -0.02 -0.04 1.41 1.41 1jmvA1 ILE 98 H 0.01 0.65 -0.18 -0.55 8.25 8.18 1jmvA1 ILE 98 HA -0.02 -0.05 0.31 -0.75 4.18 3.67 1jmvA1 ILE 98 HB -0.02 0.14 0.12 -0.04 1.89 2.09 1jmvA1 ILE 98 HG12 -0.07 -0.05 -0.10 -0.04 1.49 1.23 1jmvA1 ILE 98 HG13 -0.04 0.01 -0.03 -0.04 1.21 1.10 1jmvA1 ILE 98 HG23 -0.02 0.01 -0.17 -0.04 0.93 0.70 1jmvA1 ILE 98 HD13 -0.05 -0.03 -0.20 -0.04 0.88 0.56 1jmvA1 GLU 99 H 0.01 0.48 -0.28 -0.55 8.60 8.27 1jmvA1 GLU 99 HA -0.00 0.04 0.44 -0.75 4.29 4.01 1jmvA1 GLU 99 HB2 -0.00 0.06 0.13 -0.04 2.09 2.23 1jmvA1 GLU 99 HB3 -0.00 0.05 0.18 -0.04 1.99 2.18 1jmvA1 GLU 99 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.31 1jmvA1 GLU 99 HG3 -0.01 -0.04 -0.01 -0.04 2.34 2.25 1jmvA1 GLN 100 H -0.02 0.58 -0.00 -0.55 8.47 8.48 1jmvA1 GLN 100 HA -0.16 0.04 0.44 -0.75 4.36 3.93 1jmvA1 GLN 100 HB2 -0.17 0.03 0.12 -0.04 2.15 2.09 1jmvA1 GLN 100 HB3 -0.66 -0.06 -0.02 -0.04 2.02 1.24 1jmvA1 GLN 100 HG2 -0.12 -0.02 0.04 -0.04 2.40 2.26 1jmvA1 GLN 100 HG3 -0.05 0.10 0.06 -0.04 2.39 2.47 1jmvA1 GLN 100 HE21 0.05 -0.13 -0.02 -0.04 6.97 6.83 1jmvA1 GLN 100 HE22 0.04 0.03 -0.04 -0.04 7.69 7.68 1jmvA1 TYR 101 H 0.08 0.55 -0.22 -0.55 8.29 8.15 1jmvA1 TYR 101 HA 0.07 0.25 0.99 -0.75 4.56 5.11 1jmvA1 TYR 101 HB2 -0.00 0.04 -0.03 -0.04 3.06 3.02 1jmvA1 TYR 101 HB3 0.23 -0.04 0.08 -0.04 2.98 3.21 1jmvA1 TYR 101 HD2 0.05 0.12 -0.02 -0.04 7.15 7.26 1jmvA1 TYR 101 HE2 0.04 -0.04 -0.07 -0.04 6.85 6.73 1jmvA1 ASP 102 H 0.04 0.30 -0.32 -0.55 8.40 7.87 1jmvA1 ASP 102 HA 0.05 0.07 0.31 -0.75 4.63 4.30 1jmvA1 ASP 102 HB2 0.16 0.13 -0.10 -0.04 2.71 2.85 1jmvA1 ASP 102 HB3 0.08 -0.05 0.13 -0.04 2.70 2.83 1jmvA1 VAL 103 H -0.01 0.36 -0.01 -0.55 8.24 8.03 1jmvA1 VAL 103 HA -0.15 0.14 0.57 -0.75 4.13 3.94 1jmvA1 VAL 103 HB -0.10 -0.07 0.07 -0.04 2.12 1.98 1jmvA1 VAL 103 HG13 -0.16 -0.00 -0.18 -0.04 0.97 0.59 1jmvA1 VAL 103 HG23 -0.50 -0.01 -0.26 -0.04 0.95 0.14 1jmvA1 ASP 104 H -0.01 0.43 0.36 -0.55 8.40 8.63 1jmvA1 ASP 104 HA 0.02 0.23 0.99 -0.75 4.63 5.11 1jmvA1 ASP 104 HB2 0.18 -0.01 0.17 -0.04 2.71 3.01 1jmvA1 ASP 104 HB3 0.09 0.10 0.02 -0.04 2.70 2.86 1jmvA1 LEU 105 H -0.16 0.31 0.20 -0.55 8.37 8.17 1jmvA1 LEU 105 HA -0.29 0.26 0.72 -0.75 4.35 4.29 1jmvA1 LEU 105 HB2 -1.57 0.04 -0.08 -0.04 1.64 -0.01 1jmvA1 LEU 105 HB3 -0.54 -0.08 0.04 -0.04 1.64 1.01 1jmvA1 LEU 105 HG -0.33 -0.02 -0.43 -0.04 1.64 0.82 1jmvA1 LEU 105 HD13 -0.35 0.03 -0.12 -0.04 0.93 0.45 1jmvA1 LEU 105 HD23 -0.57 -0.00 -0.11 -0.04 0.89 0.16 1jmvA1 LEU 106 H -0.15 0.66 0.23 -0.55 8.37 8.56 1jmvA1 LEU 106 HA -0.12 0.23 0.99 -0.75 4.35 4.69 1jmvA1 LEU 106 HB2 -0.09 -0.00 -0.06 -0.04 1.64 1.45 1jmvA1 LEU 106 HB3 -0.08 0.05 0.11 -0.04 1.64 1.68 1jmvA1 LEU 106 HG -0.08 -0.03 -0.37 -0.04 1.64 1.12 1jmvA1 LEU 106 HD13 -0.07 0.03 -0.05 -0.04 0.93 0.80 1jmvA1 LEU 106 HD23 -0.06 -0.02 -0.16 -0.04 0.89 0.61 1jmvA1 VAL 107 H -0.10 0.69 0.39 -0.55 8.24 8.67 1jmvA1 VAL 107 HA -0.09 0.27 1.05 -0.75 4.13 4.61 1jmvA1 VAL 107 HB -0.08 -0.07 0.15 -0.04 2.12 2.07 1jmvA1 VAL 107 HG13 -0.07 0.00 -0.09 -0.04 0.97 0.76 1jmvA1 VAL 107 HG23 -0.13 0.00 -0.18 -0.04 0.95 0.60 1jmvA1 THR 108 H -0.06 0.71 0.40 -0.55 8.28 8.79 1jmvA1 THR 108 HA -0.05 0.21 1.01 -0.75 4.39 4.81 1jmvA1 THR 108 HB -0.04 -0.01 0.12 -0.04 4.32 4.35 1jmvA1 THR 108 HG23 -0.06 -0.00 -0.23 -0.04 1.22 0.89 1jmvA1 GLY 109 H -0.05 0.20 0.25 -0.55 8.43 8.29 1jmvA1 GLY 109 HA2 -0.11 0.31 1.12 -0.51 4.01 4.82 1jmvA1 GLY 109 HA3 -0.14 -0.01 0.36 -0.51 4.01 3.70 1jmvA1 HIS 110 H -0.46 0.63 0.41 -0.55 8.41 8.45 1jmvA1 HIS 110 HA -0.09 0.15 0.68 -0.75 4.63 4.62 1jmvA1 HIS 110 HB2 -0.05 -0.12 0.11 -0.04 3.26 3.16 1jmvA1 HIS 110 HB3 -0.08 0.13 -0.10 -0.04 3.20 3.10 1jmvA1 HIS 110 HD2 -0.11 0.02 -0.36 -0.04 6.97 6.48 1jmvA1 HIS 110 HE1 -0.05 0.08 -0.04 -0.04 7.75 7.70 1jmvA1 HIS 111 H 0.20 0.15 0.10 -0.55 8.41 8.31 1jmvA1 HIS 111 HA -0.04 0.39 1.01 -0.75 4.63 5.24 1jmvA1 HIS 111 HB2 0.04 -0.03 0.13 -0.04 3.26 3.35 1jmvA1 HIS 111 HB3 0.02 0.07 0.20 -0.04 3.20 3.44 1jmvA1 HIS 111 HD2 0.02 0.00 -0.03 -0.04 6.97 6.92 1jmvA1 HIS 111 HE1 -0.01 -0.15 -0.10 -0.04 7.75 7.45 1jmvA1 GLN 112 H 0.40 0.08 -0.37 -0.55 8.47 8.03 1jmvA1 GLN 112 HA 0.29 0.03 0.27 -0.75 4.36 4.21 1jmvA1 GLN 112 HB2 0.10 0.16 0.07 -0.04 2.15 2.45 1jmvA1 GLN 112 HB3 0.12 0.01 0.14 -0.04 2.02 2.25 1jmvA1 GLN 112 HG2 0.07 -0.01 -0.03 -0.04 2.40 2.39 1jmvA1 GLN 112 HG3 -0.00 0.06 -0.26 -0.04 2.39 2.15 1jmvA1 GLN 112 HE21 0.02 0.02 -0.07 -0.04 6.97 6.90 1jmvA1 GLN 112 HE22 0.01 -0.00 -0.10 -0.04 7.69 7.56 1jmvA1 ASP 113 H 0.14 -0.07 -0.13 -0.55 8.40 7.80 1jmvA1 ASP 113 HA 0.12 0.19 0.50 -0.75 4.63 4.69 1jmvA1 ASP 113 HB2 0.03 0.00 -0.08 -0.04 2.71 2.62 1jmvA1 ASP 113 HB3 0.09 -0.03 0.10 -0.04 2.70 2.83 1jmvA1 PHE 114 H 0.24 0.12 0.13 -0.55 8.34 8.28 1jmvA1 PHE 114 HA 0.09 0.10 0.39 -0.75 4.62 4.45 1jmvA1 PHE 114 HB2 0.05 0.12 0.16 -0.04 3.15 3.44 1jmvA1 PHE 114 HB3 0.04 -0.06 0.15 -0.04 3.06 3.14 1jmvA1 PHE 114 HD2 0.07 0.04 0.06 -0.04 7.28 7.41 1jmvA1 PHE 114 HE2 0.06 0.09 0.01 -0.04 7.38 7.50 1jmvA1 PHE 114 HZ 0.06 0.10 0.02 -0.04 7.32 7.45 1jmvA1 TRP 115 H 0.15 0.19 0.18 -0.55 7.97 7.94 1jmvA1 TRP 115 HA -0.23 0.12 0.37 -0.75 4.62 4.13 1jmvA1 TRP 115 HB2 -0.14 0.08 0.16 -0.04 3.23 3.30 1jmvA1 TRP 115 HB3 -0.43 -0.07 0.16 -0.04 3.23 2.85 1jmvA1 TRP 115 HD1 -0.24 -0.04 -0.27 -0.04 7.22 6.62 1jmvA1 TRP 115 HE1 -0.09 0.04 -0.06 -0.04 10.20 10.04 1jmvA1 TRP 115 HE3 -0.06 -0.00 0.03 -0.04 7.59 7.52 1jmvA1 TRP 115 HZ2 -0.05 0.03 -0.02 -0.04 7.44 7.36 1jmvA1 TRP 115 HZ3 -0.03 0.03 -0.00 -0.04 7.13 7.09 1jmvA1 TRP 115 HH2 -0.03 0.04 -0.01 -0.04 7.19 7.15 1jmvA1 SER 116 H -1.16 0.12 -0.10 -0.55 8.46 6.78 1jmvA1 SER 116 HA -0.12 0.10 0.44 -0.75 4.49 4.15 1jmvA1 SER 116 HB2 -0.31 -0.01 0.03 -0.04 3.95 3.62 1jmvA1 SER 116 HB3 -0.03 0.06 0.03 -0.04 3.93 3.95 1jmvA1 LYS 117 H -0.31 0.16 -0.29 -0.55 8.42 7.43 1jmvA1 LYS 117 HA -0.02 0.08 0.47 -0.75 4.32 4.10 1jmvA1 LYS 117 HB2 0.16 -0.01 0.08 -0.04 1.87 2.05 1jmvA1 LYS 117 HB3 0.03 0.11 0.08 -0.04 1.79 1.97 1jmvA1 LYS 117 HG2 -0.01 -0.01 -0.21 -0.04 1.46 1.19 1jmvA1 LYS 117 HG3 0.01 0.01 0.02 -0.04 1.46 1.46 1jmvA1 LYS 117 HD2 0.09 0.03 0.02 -0.04 1.69 1.78 1jmvA1 LYS 117 HD3 0.09 -0.07 0.01 -0.04 1.68 1.67 1jmvA1 LYS 117 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1jmvA1 LYS 117 HE3 0.02 0.02 -0.00 -0.04 2.99 2.98 1jmvA1 LEU 118 H -0.23 0.54 -0.17 -0.55 8.37 7.96 1jmvA1 LEU 118 HA -0.20 -0.02 0.37 -0.75 4.35 3.74 1jmvA1 LEU 118 HB2 -0.33 -0.02 -0.04 -0.04 1.64 1.21 1jmvA1 LEU 118 HB3 -0.52 0.18 0.10 -0.04 1.64 1.37 1jmvA1 LEU 118 HG -0.56 -0.08 -0.06 -0.04 1.64 0.91 1jmvA1 LEU 118 HD13 -0.91 -0.00 -0.08 -0.04 0.93 -0.10 1jmvA1 LEU 118 HD23 -0.47 -0.01 -0.30 -0.04 0.89 0.07 1jmvA1 MET 119 H -0.44 0.66 -0.01 -0.55 8.47 8.13 1jmvA1 MET 119 HA -0.29 0.03 0.39 -0.75 4.52 3.89 1jmvA1 MET 119 HB2 -0.22 0.02 0.08 -0.04 2.15 1.99 1jmvA1 MET 119 HB3 -0.18 0.00 0.03 -0.04 2.03 1.84 1jmvA1 MET 119 HG2 -1.12 0.22 0.06 -0.04 2.63 1.76 1jmvA1 MET 119 HG3 -0.51 -0.02 -0.03 -0.04 2.56 1.96 1jmvA1 MET 119 HE3 -1.50 0.00 -0.02 -0.04 2.10 0.54 1jmvA1 SER 120 H -0.14 0.50 -0.31 -0.55 8.46 7.97 1jmvA1 SER 120 HA -0.06 0.04 0.45 -0.75 4.49 4.16 1jmvA1 SER 120 HB2 -0.04 0.02 0.13 -0.04 3.95 4.02 1jmvA1 SER 120 HB3 -0.06 0.08 0.21 -0.04 3.93 4.13 1jmvA1 SER 121 H -0.10 0.57 -0.05 -0.55 8.46 8.34 1jmvA1 SER 121 HA -0.06 -0.02 0.43 -0.75 4.49 4.09 1jmvA1 SER 121 HB2 -0.10 0.09 0.11 -0.04 3.95 4.02 1jmvA1 SER 121 HB3 -0.06 -0.08 0.04 -0.04 3.93 3.78 1jmvA1 THR 122 H -0.14 0.64 -0.14 -0.55 8.28 8.10 1jmvA1 THR 122 HA -0.09 -0.02 0.40 -0.75 4.39 3.93 1jmvA1 THR 122 HB -0.16 0.11 0.13 -0.04 4.32 4.36 1jmvA1 THR 122 HG23 -0.11 -0.01 -0.13 -0.04 1.22 0.94 1jmvA1 ARG 123 H -0.09 0.64 -0.12 -0.55 8.46 8.34 1jmvA1 ARG 123 HA -0.05 0.03 0.39 -0.75 4.34 3.95 1jmvA1 ARG 123 HB2 -0.06 0.07 0.14 -0.04 1.90 2.01 1jmvA1 ARG 123 HB3 -0.05 0.06 0.10 -0.04 1.80 1.87 1jmvA1 ARG 123 HG2 -0.03 -0.04 -0.02 -0.04 1.67 1.53 1jmvA1 ARG 123 HG3 -0.03 -0.00 0.03 -0.04 1.67 1.62 1jmvA1 ARG 123 HD2 -0.02 0.00 -0.03 -0.04 3.22 3.13 1jmvA1 ARG 123 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.12 1jmvA1 GLN 124 H -0.06 0.45 -0.26 -0.55 8.47 8.06 1jmvA1 GLN 124 HA -0.04 0.04 0.39 -0.75 4.36 3.99 1jmvA1 GLN 124 HB2 -0.06 0.15 0.17 -0.04 2.15 2.38 1jmvA1 GLN 124 HB3 -0.05 -0.14 0.03 -0.04 2.02 1.81 1jmvA1 GLN 124 HG2 -0.05 0.43 0.13 -0.04 2.40 2.87 1jmvA1 GLN 124 HG3 -0.04 -0.11 0.01 -0.04 2.39 2.21 1jmvA1 GLN 124 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.92 1jmvA1 GLN 124 HE22 -0.03 -0.06 0.00 -0.04 7.69 7.56 1jmvA1 VAL 125 H -0.06 0.43 -0.22 -0.55 8.24 7.85 1jmvA1 VAL 125 HA -0.06 -0.09 0.47 -0.75 4.13 3.70 1jmvA1 VAL 125 HB -0.06 0.15 0.10 -0.04 2.12 2.27 1jmvA1 VAL 125 HG13 -0.06 -0.01 -0.19 -0.04 0.97 0.67 1jmvA1 VAL 125 HG23 -0.06 0.01 -0.04 -0.04 0.95 0.81 1jmvA1 MET 126 H -0.05 0.64 -0.01 -0.55 8.47 8.51 1jmvA1 MET 126 HA -0.04 0.01 0.36 -0.75 4.52 4.10 1jmvA1 MET 126 HB2 -0.05 -0.02 0.08 -0.04 2.15 2.12 1jmvA1 MET 126 HB3 -0.04 0.05 0.18 -0.04 2.03 2.18 1jmvA1 MET 126 HG2 -0.03 0.05 -0.25 -0.04 2.63 2.37 1jmvA1 MET 126 HG3 -0.03 -0.00 0.00 -0.04 2.56 2.49 1jmvA1 MET 126 HE3 -0.02 0.01 -0.04 -0.04 2.10 2.01 1jmvA1 ASN 127 H -0.03 0.56 -0.26 -0.55 8.53 8.25 1jmvA1 ASN 127 HA -0.02 0.11 0.46 -0.75 4.76 4.55 1jmvA1 ASN 127 HB2 -0.03 0.05 0.08 -0.04 2.88 2.94 1jmvA1 ASN 127 HB3 -0.02 -0.05 0.11 -0.04 2.79 2.79 1jmvA1 ASN 127 HD21 -0.02 -0.07 -0.03 -0.04 7.03 6.88 1jmvA1 ASN 127 HD22 -0.02 -0.04 -0.04 -0.04 7.74 7.59 1jmvA1 THR 128 H -0.03 0.45 -0.57 -0.55 8.28 7.58 1jmvA1 THR 128 HA -0.02 0.16 0.88 -0.75 4.39 4.65 1jmvA1 THR 128 HB -0.03 -0.06 0.05 -0.04 4.32 4.23 1jmvA1 THR 128 HG23 -0.04 -0.01 -0.10 -0.04 1.22 1.03 1jmvA1 ILE 129 H -0.03 0.40 -0.06 -0.55 8.25 8.02 1jmvA1 ILE 129 HA -0.02 0.22 1.03 -0.75 4.18 4.65 1jmvA1 ILE 129 HB -0.03 -0.17 0.08 -0.04 1.89 1.73 1jmvA1 ILE 129 HG12 -0.03 0.11 0.06 -0.04 1.49 1.59 1jmvA1 ILE 129 HG13 -0.03 0.06 -0.22 -0.04 1.21 0.98 1jmvA1 ILE 129 HG23 -0.04 0.00 -0.21 -0.04 0.93 0.65 1jmvA1 ILE 129 HD13 -0.04 -0.03 -0.18 -0.04 0.88 0.59 1jmvA1 LYS 130 H -0.01 0.11 0.10 -0.55 8.42 8.07 1jmvA1 LYS 130 HA -0.01 0.23 0.84 -0.75 4.32 4.63 1jmvA1 ILE 131 H -0.02 0.08 -0.03 -0.55 8.25 7.73 1jmvA1 ILE 131 HA 0.01 0.26 1.01 -0.75 4.18 4.71 1jmvA1 ILE 131 HB 0.00 0.12 0.04 -0.04 1.89 2.00 1jmvA1 ILE 131 HG12 -0.03 -0.14 -0.10 -0.04 1.49 1.17 1jmvA1 ILE 131 HG13 -0.04 0.07 -0.43 -0.04 1.21 0.77 1jmvA1 ILE 131 HG23 -0.00 0.05 -0.13 -0.04 0.93 0.81 1jmvA1 ILE 131 HD13 -0.07 0.02 -0.47 -0.04 0.88 0.32 1jmvA1 ASP 132 H 0.04 0.25 0.17 -0.55 8.40 8.30 1jmvA1 ASP 132 HA 0.01 0.04 0.41 -0.75 4.63 4.33 1jmvA1 ASP 132 HB2 0.05 0.12 0.21 -0.04 2.71 3.05 1jmvA1 ASP 132 HB3 0.03 -0.03 -0.03 -0.04 2.70 2.63 1jmvA1 MET 133 H -0.03 0.22 0.17 -0.55 8.47 8.28 1jmvA1 MET 133 HA -0.08 0.27 0.99 -0.75 4.52 4.94 1jmvA1 MET 133 HB2 -0.05 0.07 -0.18 -0.04 2.15 1.94 1jmvA1 MET 133 HB3 -0.05 -0.02 0.07 -0.04 2.03 1.99 1jmvA1 MET 133 HG2 -0.06 -0.06 -0.40 -0.04 2.63 2.07 1jmvA1 MET 133 HG3 -0.07 0.03 -0.16 -0.04 2.56 2.33 1jmvA1 MET 133 HE3 -0.06 0.03 -0.04 -0.04 2.10 1.99 1jmvA1 LEU 134 H -0.09 0.70 0.34 -0.55 8.37 8.78 1jmvA1 LEU 134 HA -0.04 0.11 0.85 -0.75 4.35 4.52 1jmvA1 LEU 134 HB2 -0.06 0.01 0.02 -0.04 1.64 1.56 1jmvA1 LEU 134 HB3 -0.08 -0.03 0.17 -0.04 1.64 1.67 1jmvA1 LEU 134 HG -0.04 0.00 -0.28 -0.04 1.64 1.29 1jmvA1 LEU 134 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.89 1jmvA1 LEU 134 HD23 -0.04 -0.00 -0.07 -0.04 0.89 0.73 1jmvA1 VAL 135 H -0.03 0.23 0.14 -0.55 8.24 8.03 1jmvA1 VAL 135 HA -0.02 0.12 0.70 -0.75 4.13 4.17 1jmvA1 VAL 135 HB -0.05 0.01 0.11 -0.04 2.12 2.16 1jmvA1 VAL 135 HG13 0.01 -0.02 -0.20 -0.04 0.97 0.72 1jmvA1 VAL 135 HG23 -0.07 0.02 -0.19 -0.04 0.95 0.67 1jmvA1 VAL 136 H -0.03 0.61 0.36 -0.55 8.24 8.63 1jmvA1 VAL 136 HA -0.05 0.25 0.96 -0.75 4.13 4.54 1jmvA1 VAL 136 HB -0.10 -0.04 0.11 -0.04 2.12 2.06 1jmvA1 VAL 136 HG13 -0.10 0.02 -0.15 -0.04 0.97 0.71 1jmvA1 VAL 136 HG23 -0.05 0.02 -0.21 -0.04 0.95 0.66 1jmvA1 PRO 137 HA -1.03 0.01 0.65 -0.51 4.44 3.56 1jmvA1 PRO 137 HB2 -0.12 0.03 -0.05 -0.04 2.28 2.10 1jmvA1 PRO 137 HB3 -0.07 -0.01 0.06 -0.04 2.02 1.96 1jmvA1 PRO 137 HG2 -0.08 0.04 0.11 -0.04 2.03 2.06 1jmvA1 PRO 137 HG3 -0.01 0.06 0.08 -0.04 2.03 2.11 1jmvA1 PRO 137 HD2 -0.07 0.12 0.26 -0.04 3.68 3.95 1jmvA1 PRO 137 HD3 -0.01 0.20 0.22 -0.04 3.65 4.02 1jmvA1 LEU 138 H -0.40 0.46 0.40 -0.55 8.37 8.28 1jmvA1 LEU 138 HA -0.14 0.17 0.86 -0.75 4.35 4.48 1jmvA1 LEU 138 HB2 -0.49 -0.04 0.08 -0.04 1.64 1.15 1jmvA1 LEU 138 HB3 -0.17 -0.01 -0.00 -0.04 1.64 1.41 1jmvA1 LEU 138 HG -0.32 0.05 -0.13 -0.04 1.64 1.19 1jmvA1 LEU 138 HD13 -0.28 -0.04 -0.16 -0.04 0.93 0.41 1jmvA1 LEU 138 HD23 -0.13 0.07 -0.15 -0.04 0.89 0.64 1jmvA1 ARG 139 H -0.04 0.22 0.12 -0.55 8.46 8.21 1jmvA1 ARG 139 HA 0.02 0.23 1.04 -0.75 4.34 4.87 1jmvA1 ASP 140 H 0.03 0.15 0.05 -0.55 8.40 8.08 1jmvA1 ASP 140 HA 0.02 0.06 0.19 -0.75 4.63 4.15