============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 27 1.040 -0.946 12.098 0.815 -99.200 -91.000 TRP6 27 1.020 -1.119 12.620 -1.481 -99.200 -91.000 HIS 40 0.900 2.720 -6.870 -3.731 -99.200 -91.000 TRP 44 1.040 5.728 -0.697 4.875 -99.200 -91.000 TRP6 44 1.020 4.006 0.450 6.014 -99.200 -91.000 HIS 49 0.900 2.359 14.068 -0.810 -99.200 -91.000 PHE 53 1.000 -2.246 8.322 -11.310 -99.200 -91.000 TYR 58 0.840 7.200 -5.222 -5.590 -99.200 -91.000 TYR 63 0.840 -2.982 0.255 -3.873 -99.200 -91.000 HIS 65 0.900 -5.003 11.690 -0.328 -99.200 -91.000 PHE 68 1.000 -5.092 13.448 -9.788 -99.200 -91.000 HIS 75 0.900 -16.001 22.647 -14.353 -99.200 -91.000 HIS 76 0.900 -13.262 25.303 -20.887 -99.200 -91.000 HIS 77 0.900 -6.252 27.939 -17.293 -99.200 -91.000 HIS 78 0.900 -10.581 30.822 -21.201 -99.200 -91.000 HIS 79 0.900 -7.056 25.594 -28.222 -99.200 -91.000 HIS 80 0.900 -6.843 31.565 -28.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvmA17 MET 1 HA 0.00 -0.09 0.21 -0.75 4.52 3.89 2jvmA17 MET 1 HB2 0.00 -0.02 0.08 -0.04 2.15 2.16 2jvmA17 MET 1 HB3 0.00 0.03 -0.05 -0.04 2.03 1.97 2jvmA17 MET 1 HG2 0.00 -0.00 0.03 -0.04 2.63 2.62 2jvmA17 MET 1 HG3 0.00 -0.01 0.04 -0.04 2.56 2.54 2jvmA17 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2jvmA17 ARG 2 H 0.00 0.07 0.08 -0.55 8.46 8.06 2jvmA17 ARG 2 HA 0.00 0.08 0.56 -0.75 4.34 4.22 2jvmA17 ARG 2 HB2 0.00 0.02 0.08 -0.04 1.90 1.95 2jvmA17 ARG 2 HB3 0.00 -0.03 0.08 -0.04 1.80 1.81 2jvmA17 ARG 2 HG2 0.00 0.04 -0.43 -0.04 1.67 1.24 2jvmA17 ARG 2 HG3 0.00 -0.00 -0.01 -0.04 1.67 1.62 2jvmA17 ARG 2 HD2 0.00 -0.02 -0.07 -0.04 3.22 3.08 2jvmA17 ARG 2 HD3 0.00 0.02 -0.08 -0.04 3.22 3.12 2jvmA17 ARG 3 H 0.00 0.14 0.13 -0.55 8.46 8.18 2jvmA17 ARG 3 HA 0.00 0.11 0.56 -0.75 4.34 4.26 2jvmA17 ARG 3 HB2 0.00 -0.03 0.22 -0.04 1.90 2.05 2jvmA17 ARG 3 HB3 0.00 0.00 0.06 -0.04 1.80 1.82 2jvmA17 ARG 3 HG2 0.00 0.03 0.00 -0.04 1.67 1.66 2jvmA17 ARG 3 HG3 0.00 0.06 0.08 -0.04 1.67 1.77 2jvmA17 ARG 3 HD2 0.00 -0.02 0.05 -0.04 3.22 3.21 2jvmA17 ARG 3 HD3 0.00 -0.01 0.02 -0.04 3.22 3.18 2jvmA17 GLN 4 H 0.00 0.41 0.20 -0.55 8.47 8.53 2jvmA17 GLN 4 HA 0.00 0.22 0.86 -0.75 4.36 4.68 2jvmA17 GLN 4 HB2 0.00 -0.02 -0.08 -0.04 2.15 2.02 2jvmA17 GLN 4 HB3 0.00 0.00 0.10 -0.04 2.02 2.09 2jvmA17 GLN 4 HG2 0.00 -0.05 -0.42 -0.04 2.40 1.89 2jvmA17 GLN 4 HG3 0.00 0.04 -0.06 -0.04 2.39 2.32 2jvmA17 GLN 4 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 2jvmA17 GLN 4 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 2jvmA17 PRO 5 HA 0.00 0.10 0.48 -0.51 4.44 4.51 2jvmA17 PRO 5 HB2 0.00 -0.00 0.19 -0.04 2.28 2.42 2jvmA17 PRO 5 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 2jvmA17 PRO 5 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 2jvmA17 PRO 5 HG3 0.00 0.05 0.02 -0.04 2.03 2.07 2jvmA17 PRO 5 HD2 0.00 0.07 0.12 -0.04 3.68 3.83 2jvmA17 PRO 5 HD3 0.00 0.29 0.22 -0.04 3.65 4.12 2jvmA17 LYS 6 H 0.00 0.52 0.12 -0.55 8.42 8.51 2jvmA17 LYS 6 HA 0.00 0.02 0.45 -0.75 4.32 4.03 2jvmA17 LYS 6 HB2 0.00 0.04 0.10 -0.04 1.87 1.96 2jvmA17 LYS 6 HB3 0.00 -0.01 0.17 -0.04 1.79 1.91 2jvmA17 LYS 6 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.39 2jvmA17 LYS 6 HG3 0.00 0.01 -0.19 -0.04 1.46 1.24 2jvmA17 LYS 6 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 2jvmA17 LYS 6 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 2jvmA17 LYS 6 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2jvmA17 LYS 6 HE3 0.00 0.01 -0.04 -0.04 2.99 2.91 2jvmA17 THR 7 H 0.00 0.27 0.29 -0.55 8.28 8.29 2jvmA17 THR 7 HA 0.00 0.09 0.57 -0.75 4.39 4.30 2jvmA17 THR 7 HB 0.00 0.10 -0.34 -0.04 4.32 4.04 2jvmA17 THR 7 HG23 0.00 0.04 -0.18 -0.04 1.22 1.04 2jvmA17 ARG 8 H 0.00 0.26 0.17 -0.55 8.46 8.33 2jvmA17 ARG 8 HA 0.00 0.16 0.73 -0.75 4.34 4.48 2jvmA17 ARG 8 HB2 0.00 0.02 0.03 -0.04 1.90 1.91 2jvmA17 ARG 8 HB3 0.00 0.04 -0.13 -0.04 1.80 1.67 2jvmA17 ARG 8 HG2 0.00 -0.02 -0.00 -0.04 1.67 1.61 2jvmA17 ARG 8 HG3 0.00 0.00 -0.12 -0.04 1.67 1.51 2jvmA17 ARG 8 HD2 0.00 0.01 -0.02 -0.04 3.22 3.16 2jvmA17 ARG 8 HD3 0.00 0.03 -0.06 -0.04 3.22 3.14 2jvmA17 GLN 9 H 0.00 0.21 0.09 -0.55 8.47 8.23 2jvmA17 GLN 9 HA 0.00 0.19 0.98 -0.75 4.36 4.78 2jvmA17 GLN 9 HB2 0.00 0.02 -0.06 -0.04 2.15 2.07 2jvmA17 GLN 9 HB3 0.00 -0.00 0.13 -0.04 2.02 2.11 2jvmA17 GLN 9 HG2 0.00 0.03 -0.02 -0.04 2.40 2.38 2jvmA17 GLN 9 HG3 0.00 0.02 -0.04 -0.04 2.39 2.32 2jvmA17 GLN 9 HE21 0.00 -0.05 -0.22 -0.04 6.97 6.66 2jvmA17 GLN 9 HE22 0.00 0.05 -0.19 -0.04 7.69 7.52 2jvmA17 GLU 10 H 0.00 0.24 0.05 -0.55 8.60 8.35 2jvmA17 GLU 10 HA 0.00 0.18 0.92 -0.75 4.29 4.63 2jvmA17 GLU 10 HB2 0.00 0.02 -0.03 -0.04 2.09 2.04 2jvmA17 GLU 10 HB3 0.00 0.01 0.17 -0.04 1.99 2.13 2jvmA17 GLU 10 HG2 0.00 -0.03 -0.25 -0.04 2.34 2.02 2jvmA17 GLU 10 HG3 0.00 0.03 -0.03 -0.04 2.34 2.30 2jvmA17 SER 11 H 0.00 0.23 0.01 -0.55 8.46 8.15 2jvmA17 SER 11 HA 0.00 0.13 0.58 -0.75 4.49 4.45 2jvmA17 SER 11 HB2 0.00 -0.01 0.19 -0.04 3.95 4.09 2jvmA17 SER 11 HB3 0.00 0.04 0.11 -0.04 3.93 4.05 2jvmA17 ALA 12 H 0.00 0.48 -0.01 -0.55 8.40 8.33 2jvmA17 ALA 12 HA 0.00 0.06 0.48 -0.75 4.34 4.13 2jvmA17 ALA 12 HB3 0.00 0.00 0.02 -0.04 1.41 1.39 2jvmA17 ARG 13 H 0.00 0.13 0.16 -0.55 8.46 8.20 2jvmA17 ARG 13 HA 0.00 0.19 0.92 -0.75 4.34 4.70 2jvmA17 ARG 13 HB2 -0.00 -0.03 0.12 -0.04 1.90 1.95 2jvmA17 ARG 13 HB3 -0.00 0.00 -0.07 -0.04 1.80 1.69 2jvmA17 ARG 13 HG2 -0.00 -0.02 -0.01 -0.04 1.67 1.60 2jvmA17 ARG 13 HG3 0.00 0.02 0.03 -0.04 1.67 1.68 2jvmA17 ARG 13 HD2 0.00 0.12 -0.45 -0.04 3.22 2.85 2jvmA17 ARG 13 HD3 0.00 -0.01 -0.09 -0.04 3.22 3.09 2jvmA17 MET 14 H 0.00 0.25 0.15 -0.55 8.47 8.32 2jvmA17 MET 14 HA -0.00 0.16 0.86 -0.75 4.52 4.78 2jvmA17 MET 14 HB2 -0.00 0.04 -0.08 -0.04 2.15 2.07 2jvmA17 MET 14 HB3 0.00 0.03 -0.19 -0.04 2.03 1.84 2jvmA17 MET 14 HG2 0.00 0.02 -0.01 -0.04 2.63 2.59 2jvmA17 MET 14 HG3 0.00 -0.03 -0.08 -0.04 2.56 2.41 2jvmA17 MET 14 HE3 0.00 0.01 -0.08 -0.04 2.10 1.99 2jvmA17 SER 15 H -0.00 0.17 0.09 -0.55 8.46 8.17 2jvmA17 SER 15 HA -0.00 0.13 0.89 -0.75 4.49 4.76 2jvmA17 SER 15 HB2 -0.00 -0.02 0.17 -0.04 3.95 4.05 2jvmA17 SER 15 HB3 -0.01 0.08 0.04 -0.04 3.93 4.01 2jvmA17 ILE 16 H -0.00 0.17 0.13 -0.55 8.25 8.00 2jvmA17 ILE 16 HA -0.00 0.08 0.58 -0.75 4.18 4.09 2jvmA17 ILE 16 HB -0.01 0.04 -0.05 -0.04 1.89 1.84 2jvmA17 ILE 16 HG12 0.00 0.01 0.01 -0.04 1.49 1.47 2jvmA17 ILE 16 HG13 -0.00 -0.03 -0.09 -0.04 1.21 1.05 2jvmA17 ILE 16 HG23 -0.00 0.00 0.08 -0.04 0.93 0.97 2jvmA17 ILE 16 HD13 -0.00 -0.01 0.10 -0.04 0.88 0.93 2jvmA17 GLU 17 H -0.01 0.11 0.16 -0.55 8.60 8.31 2jvmA17 GLU 17 HA -0.01 0.19 0.79 -0.75 4.29 4.50 2jvmA17 GLU 17 HB2 -0.02 0.02 0.03 -0.04 2.09 2.08 2jvmA17 GLU 17 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.96 2jvmA17 GLU 17 HG2 -0.01 0.01 -0.13 -0.04 2.34 2.17 2jvmA17 GLU 17 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.25 2jvmA17 ALA 18 H -0.02 0.13 0.12 -0.55 8.40 8.08 2jvmA17 ALA 18 HA -0.04 0.22 0.83 -0.75 4.34 4.59 2jvmA17 ALA 18 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 2jvmA17 PRO 19 HA -0.04 0.01 0.49 -0.51 4.44 4.38 2jvmA17 PRO 19 HB2 -0.07 0.02 -0.02 -0.04 2.28 2.17 2jvmA17 PRO 19 HB3 -0.04 0.06 0.14 -0.04 2.02 2.14 2jvmA17 PRO 19 HG2 -0.09 -0.02 0.07 -0.04 2.03 1.95 2jvmA17 PRO 19 HG3 -0.05 0.04 0.06 -0.04 2.03 2.04 2jvmA17 PRO 19 HD2 -0.06 0.06 0.27 -0.04 3.68 3.92 2jvmA17 PRO 19 HD3 -0.04 0.25 0.20 -0.04 3.65 4.02 2jvmA17 GLU 20 H -0.06 0.10 0.16 -0.55 8.60 8.26 2jvmA17 GLU 20 HA -0.06 0.07 0.50 -0.75 4.29 4.04 2jvmA17 GLU 20 HB2 -0.06 -0.05 0.20 -0.04 2.09 2.13 2jvmA17 GLU 20 HB3 -0.06 0.04 0.06 -0.04 1.99 1.99 2jvmA17 GLU 20 HG2 -0.04 0.04 0.05 -0.04 2.34 2.35 2jvmA17 GLU 20 HG3 -0.04 -0.00 0.12 -0.04 2.34 2.38 2jvmA17 THR 21 H -0.08 0.16 0.29 -0.55 8.28 8.10 2jvmA17 THR 21 HA -0.15 0.17 0.66 -0.75 4.39 4.33 2jvmA17 THR 21 HB -0.11 0.06 0.05 -0.04 4.32 4.27 2jvmA17 THR 21 HG23 -0.06 -0.01 0.02 -0.04 1.22 1.12 2jvmA17 VAL 22 H -0.14 0.81 0.41 -0.55 8.24 8.77 2jvmA17 VAL 22 HA -0.04 0.14 0.96 -0.75 4.13 4.44 2jvmA17 VAL 22 HB 0.03 -0.05 0.09 -0.04 2.12 2.14 2jvmA17 VAL 22 HG13 0.06 0.00 -0.13 -0.04 0.97 0.86 2jvmA17 VAL 22 HG23 -0.08 0.03 -0.17 -0.04 0.95 0.69 2jvmA17 VAL 23 H -0.02 0.17 0.13 -0.55 8.24 7.96 2jvmA17 VAL 23 HA -0.03 0.32 0.84 -0.75 4.13 4.51 2jvmA17 VAL 23 HB -0.05 -0.03 0.13 -0.04 2.12 2.14 2jvmA17 VAL 23 HG13 -0.09 -0.00 -0.15 -0.04 0.97 0.68 2jvmA17 VAL 23 HG23 -0.03 0.02 -0.06 -0.04 0.95 0.83 2jvmA17 VAL 24 H -0.10 0.80 0.39 -0.55 8.24 8.77 2jvmA17 VAL 24 HA -0.09 0.18 0.92 -0.75 4.13 4.38 2jvmA17 VAL 24 HB -0.08 -0.18 0.07 -0.04 2.12 1.89 2jvmA17 VAL 24 HG13 0.05 0.03 -0.24 -0.04 0.97 0.77 2jvmA17 VAL 24 HG23 -0.07 0.04 -0.25 -0.04 0.95 0.63 2jvmA17 SER 25 H -0.13 0.21 0.17 -0.55 8.46 8.15 2jvmA17 SER 25 HA -0.54 0.10 0.86 -0.75 4.49 4.16 2jvmA17 SER 25 HB2 -0.07 0.02 0.07 -0.04 3.95 3.93 2jvmA17 SER 25 HB3 -0.08 0.03 0.14 -0.04 3.93 3.97 2jvmA17 THR 26 H -0.11 0.04 -0.09 -0.55 8.28 7.56 2jvmA17 THR 26 HA 0.08 0.18 0.86 -0.75 4.39 4.75 2jvmA17 THR 26 HB 0.01 -0.00 -0.08 -0.04 4.32 4.21 2jvmA17 THR 26 HG23 0.13 -0.01 -0.05 -0.04 1.22 1.25 2jvmA17 TRP 27 H 0.28 0.19 0.12 -0.55 7.97 8.01 2jvmA17 TRP 27 HA 0.04 0.10 0.47 -0.75 4.62 4.48 2jvmA17 TRP 27 HB2 0.05 -0.02 0.14 -0.04 3.23 3.36 2jvmA17 TRP 27 HB3 -0.04 0.07 0.03 -0.04 3.23 3.24 2jvmA17 TRP 27 HD1 0.00 0.02 0.06 -0.04 7.22 7.26 2jvmA17 TRP 27 HE1 -0.31 0.02 0.01 -0.04 10.20 9.87 2jvmA17 TRP 27 HE3 -0.36 0.08 -0.09 -0.04 7.59 7.18 2jvmA17 TRP 27 HZ2 -0.44 0.01 -0.00 -0.04 7.44 6.97 2jvmA17 TRP 27 HZ3 -0.28 0.02 -0.25 -0.04 7.13 6.58 2jvmA17 TRP 27 HH2 -0.20 0.06 0.01 -0.04 7.19 7.02 2jvmA17 LYS 28 H 0.28 0.08 -0.03 -0.55 8.42 8.19 2jvmA17 LYS 28 HA 0.19 0.25 1.10 -0.75 4.32 5.11 2jvmA17 LYS 28 HB2 0.24 0.14 0.06 -0.04 1.87 2.26 2jvmA17 LYS 28 HB3 0.19 -0.05 0.04 -0.04 1.79 1.93 2jvmA17 LYS 28 HG2 0.20 -0.11 0.13 -0.04 1.46 1.64 2jvmA17 LYS 28 HG3 0.22 0.01 0.11 -0.04 1.46 1.76 2jvmA17 LYS 28 HD2 0.06 0.05 -0.02 -0.04 1.69 1.73 2jvmA17 LYS 28 HD3 0.09 -0.01 0.00 -0.04 1.68 1.72 2jvmA17 LYS 28 HE2 -0.01 0.02 -0.00 -0.04 2.99 2.96 2jvmA17 LYS 28 HE3 0.08 -0.03 0.03 -0.04 2.99 3.02 2jvmA17 VAL 29 H 0.09 0.28 0.06 -0.55 8.24 8.12 2jvmA17 VAL 29 HA 0.02 0.18 0.87 -0.75 4.13 4.44 2jvmA17 VAL 29 HB -0.24 0.05 -0.08 -0.04 2.12 1.81 2jvmA17 VAL 29 HG13 -0.05 0.01 -0.29 -0.04 0.97 0.60 2jvmA17 VAL 29 HG23 -0.28 -0.00 -0.16 -0.04 0.95 0.46 2jvmA17 ALA 30 H -0.43 0.16 0.13 -0.55 8.40 7.72 2jvmA17 ALA 30 HA -0.80 0.28 1.11 -0.75 4.34 4.18 2jvmA17 ALA 30 HB3 -1.58 0.00 0.03 -0.04 1.41 -0.17 2jvmA17 CYS 31 H -0.31 0.65 0.33 -0.55 8.50 8.63 2jvmA17 CYS 31 HA -0.20 0.15 0.84 -0.75 4.58 4.62 2jvmA17 CYS 31 HB2 -0.17 0.02 -0.01 -0.04 2.97 2.77 2jvmA17 CYS 31 HB3 0.05 0.01 0.10 -0.04 2.97 3.08 2jvmA17 ASP 32 H -0.14 0.17 0.13 -0.55 8.40 8.01 2jvmA17 ASP 32 HA -0.22 0.22 0.79 -0.75 4.63 4.66 2jvmA17 ASP 32 HB2 -0.17 -0.00 -0.19 -0.04 2.71 2.31 2jvmA17 ASP 32 HB3 -0.13 0.13 0.00 -0.04 2.70 2.66 2jvmA17 GLY 33 H -0.29 -0.02 -0.04 -0.55 8.43 7.53 2jvmA17 GLY 33 HA2 -0.24 -0.03 0.41 -0.51 4.01 3.63 2jvmA17 GLY 33 HA3 -0.35 0.04 0.74 -0.51 4.01 3.93 2jvmA17 GLY 34 H -0.13 0.60 0.09 -0.55 8.43 8.45 2jvmA17 GLY 34 HA2 -0.04 0.13 0.76 -0.51 4.01 4.34 2jvmA17 GLY 34 HA3 -0.05 -0.01 0.35 -0.51 4.01 3.78 2jvmA17 GLU 35 H -0.04 0.18 0.15 -0.55 8.60 8.35 2jvmA17 GLU 35 HA -0.04 0.21 0.88 -0.75 4.29 4.58 2jvmA17 GLU 35 HB2 -0.02 -0.01 0.05 -0.04 2.09 2.06 2jvmA17 GLU 35 HB3 -0.03 0.00 0.05 -0.04 1.99 1.98 2jvmA17 GLU 35 HG2 -0.03 0.09 -0.11 -0.04 2.34 2.25 2jvmA17 GLU 35 HG3 -0.03 -0.05 -0.21 -0.04 2.34 2.01 2jvmA17 GLY 36 H -0.03 0.18 0.09 -0.55 8.43 8.12 2jvmA17 GLY 36 HA2 -0.02 0.03 0.36 -0.51 4.01 3.87 2jvmA17 GLY 36 HA3 -0.02 0.08 0.65 -0.51 4.01 4.20 2jvmA17 ALA 37 H -0.02 0.24 0.06 -0.55 8.40 8.13 2jvmA17 ALA 37 HA -0.03 0.16 0.56 -0.75 4.34 4.27 2jvmA17 ALA 37 HB3 -0.02 0.01 0.04 -0.04 1.41 1.41 2jvmA17 LEU 38 H -0.05 0.26 -0.23 -0.55 8.37 7.81 2jvmA17 LEU 38 HA -0.02 0.10 0.59 -0.75 4.35 4.26 2jvmA17 LEU 38 HB2 -0.02 0.06 -0.24 -0.04 1.64 1.40 2jvmA17 LEU 38 HB3 -0.03 -0.08 0.04 -0.04 1.64 1.53 2jvmA17 LEU 38 HG -0.01 -0.01 0.00 -0.04 1.64 1.57 2jvmA17 LEU 38 HD13 -0.02 0.00 -0.20 -0.04 0.93 0.67 2jvmA17 LEU 38 HD23 -0.01 0.00 0.10 -0.04 0.89 0.94 2jvmA17 GLY 39 H -0.02 0.23 0.09 -0.55 8.43 8.19 2jvmA17 GLY 39 HA2 -0.02 0.02 0.24 -0.51 4.01 3.73 2jvmA17 GLY 39 HA3 -0.15 0.11 1.01 -0.51 4.01 4.47 2jvmA17 HIS 40 H -0.47 0.07 -0.00 -0.55 8.41 7.47 2jvmA17 HIS 40 HA 0.03 0.21 0.84 -0.75 4.63 4.96 2jvmA17 HIS 40 HB2 0.03 0.07 0.08 -0.04 3.26 3.41 2jvmA17 HIS 40 HB3 0.11 0.01 -0.03 -0.04 3.20 3.25 2jvmA17 HIS 40 HD2 0.08 0.05 -0.14 -0.04 6.97 6.91 2jvmA17 HIS 40 HE1 -0.17 -0.00 -0.24 -0.04 7.75 7.30 2jvmA17 PRO 41 HA -0.00 0.03 0.42 -0.51 4.44 4.38 2jvmA17 PRO 41 HB2 -0.00 0.03 -0.08 -0.04 2.28 2.18 2jvmA17 PRO 41 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 2jvmA17 PRO 41 HG2 0.08 0.03 0.05 -0.04 2.03 2.15 2jvmA17 PRO 41 HG3 0.05 0.05 0.05 -0.04 2.03 2.14 2jvmA17 PRO 41 HD2 0.14 0.08 0.17 -0.04 3.68 4.03 2jvmA17 PRO 41 HD3 0.11 0.16 0.16 -0.04 3.65 4.04 2jvmA17 ARG 42 H -0.04 0.06 0.13 -0.55 8.46 8.07 2jvmA17 ARG 42 HA -0.11 0.29 0.55 -0.75 4.34 4.31 2jvmA17 ARG 42 HB2 -0.10 -0.01 0.13 -0.04 1.90 1.88 2jvmA17 ARG 42 HB3 -0.06 -0.05 0.15 -0.04 1.80 1.79 2jvmA17 ARG 42 HG2 -0.33 -0.04 -0.25 -0.04 1.67 1.01 2jvmA17 ARG 42 HG3 -0.27 0.08 -0.23 -0.04 1.67 1.22 2jvmA17 ARG 42 HD2 -0.09 -0.03 -0.04 -0.04 3.22 3.02 2jvmA17 ARG 42 HD3 -0.24 -0.02 -0.10 -0.04 3.22 2.82 2jvmA17 VAL 43 H -0.12 0.58 0.41 -0.55 8.24 8.56 2jvmA17 VAL 43 HA -0.03 0.17 0.90 -0.75 4.13 4.41 2jvmA17 VAL 43 HB -0.23 -0.10 0.00 -0.04 2.12 1.75 2jvmA17 VAL 43 HG13 -0.04 0.02 0.00 -0.04 0.97 0.91 2jvmA17 VAL 43 HG23 -0.68 0.09 -0.10 -0.04 0.95 0.22 2jvmA17 TRP 44 H 0.21 0.19 0.16 -0.55 7.97 7.98 2jvmA17 TRP 44 HA -0.03 0.20 1.05 -0.75 4.62 5.09 2jvmA17 TRP 44 HB2 -0.00 -0.02 0.15 -0.04 3.23 3.31 2jvmA17 TRP 44 HB3 0.00 0.06 -0.05 -0.04 3.23 3.19 2jvmA17 TRP 44 HD1 -0.01 0.02 -0.08 -0.04 7.22 7.11 2jvmA17 TRP 44 HE1 -0.01 0.02 -0.09 -0.04 10.20 10.08 2jvmA17 TRP 44 HE3 -0.00 0.07 -0.30 -0.04 7.59 7.31 2jvmA17 TRP 44 HZ2 -0.01 0.00 -0.05 -0.04 7.44 7.35 2jvmA17 TRP 44 HZ3 0.00 0.06 -0.09 -0.04 7.13 7.06 2jvmA17 TRP 44 HH2 -0.00 -0.00 -0.03 -0.04 7.19 7.11 2jvmA17 LEU 45 H 0.07 0.86 0.38 -0.55 8.37 9.13 2jvmA17 LEU 45 HA 0.11 0.17 0.82 -0.75 4.35 4.70 2jvmA17 LEU 45 HB2 -0.02 0.01 0.05 -0.04 1.64 1.64 2jvmA17 LEU 45 HB3 0.07 -0.02 0.03 -0.04 1.64 1.67 2jvmA17 LEU 45 HG -0.03 -0.01 -0.16 -0.04 1.64 1.39 2jvmA17 LEU 45 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 2jvmA17 LEU 45 HD23 0.08 0.02 -0.09 -0.04 0.89 0.86 2jvmA17 SER 46 H 0.11 0.20 0.11 -0.55 8.46 8.33 2jvmA17 SER 46 HA 0.17 0.16 0.90 -0.75 4.49 4.96 2jvmA17 SER 46 HB2 0.11 0.05 -0.16 -0.04 3.95 3.91 2jvmA17 SER 46 HB3 0.09 -0.02 0.08 -0.04 3.93 4.04 2jvmA17 ILE 47 H 0.23 0.74 0.20 -0.55 8.25 8.86 2jvmA17 ILE 47 HA 0.13 0.08 0.52 -0.75 4.18 4.16 2jvmA17 ILE 47 HB 0.45 -0.07 0.13 -0.04 1.89 2.36 2jvmA17 ILE 47 HG12 0.14 -0.04 -0.01 -0.04 1.49 1.53 2jvmA17 ILE 47 HG13 0.13 0.14 0.07 -0.04 1.21 1.50 2jvmA17 ILE 47 HG23 0.17 -0.01 -0.42 -0.04 0.93 0.62 2jvmA17 ILE 47 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.73 2jvmA17 PRO 48 HA 0.06 0.05 0.47 -0.51 4.44 4.51 2jvmA17 PRO 48 HB2 -0.09 -0.10 0.14 -0.04 2.28 2.20 2jvmA17 PRO 48 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 2jvmA17 PRO 48 HG2 -0.09 0.08 0.18 -0.04 2.03 2.16 2jvmA17 PRO 48 HG3 -0.00 0.09 0.15 -0.04 2.03 2.23 2jvmA17 PRO 48 HD2 -0.03 0.25 0.10 -0.04 3.68 3.97 2jvmA17 PRO 48 HD3 0.05 0.30 0.39 -0.04 3.65 4.36 2jvmA17 HIS 49 H 0.09 0.21 0.22 -0.55 8.41 8.39 2jvmA17 HIS 49 HA -0.31 0.11 0.36 -0.75 4.63 4.04 2jvmA17 HIS 49 HB2 -0.32 -0.01 0.10 -0.04 3.26 3.00 2jvmA17 HIS 49 HB3 -0.46 0.04 0.09 -0.04 3.20 2.82 2jvmA17 HIS 49 HD2 -0.34 0.05 0.12 -0.04 6.97 6.75 2jvmA17 HIS 49 HE1 -1.21 -0.01 0.02 -0.04 7.75 6.50 2jvmA17 GLU 50 H -0.01 0.00 -0.30 -0.55 8.60 7.74 2jvmA17 GLU 50 HA 0.01 0.19 0.61 -0.75 4.29 4.34 2jvmA17 GLU 50 HB2 -0.02 0.06 0.10 -0.04 2.09 2.19 2jvmA17 GLU 50 HB3 -0.03 -0.00 0.04 -0.04 1.99 1.96 2jvmA17 GLU 50 HG2 -0.04 -0.17 0.01 -0.04 2.34 2.11 2jvmA17 GLU 50 HG3 -0.06 0.07 -0.19 -0.04 2.34 2.12 2jvmA17 THR 51 H -0.07 0.18 -0.52 -0.55 8.28 7.33 2jvmA17 THR 51 HA -0.26 0.24 0.93 -0.75 4.39 4.55 2jvmA17 THR 51 HB -0.36 0.10 0.18 -0.04 4.32 4.20 2jvmA17 THR 51 HG23 -0.94 -0.02 0.02 -0.04 1.22 0.24 2jvmA17 GLY 52 H -0.07 0.60 0.15 -0.55 8.43 8.56 2jvmA17 GLY 52 HA2 0.11 -0.04 0.35 -0.51 4.01 3.92 2jvmA17 GLY 52 HA3 -0.67 0.23 0.76 -0.51 4.01 3.82 2jvmA17 PHE 53 H -0.57 0.19 -0.36 -0.55 8.34 7.05 2jvmA17 PHE 53 HA -0.01 0.21 1.01 -0.75 4.62 5.07 2jvmA17 PHE 53 HB2 -0.00 0.02 -0.18 -0.04 3.15 2.95 2jvmA17 PHE 53 HB3 -0.04 -0.01 -0.18 -0.04 3.06 2.79 2jvmA17 PHE 53 HD2 -0.20 0.02 -0.31 -0.04 7.28 6.75 2jvmA17 PHE 53 HE2 -0.04 0.03 -0.08 -0.04 7.38 7.25 2jvmA17 PHE 53 HZ -0.00 0.00 -0.04 -0.04 7.32 7.24 2jvmA17 VAL 54 H 0.24 0.68 0.32 -0.55 8.24 8.92 2jvmA17 VAL 54 HA 0.03 0.17 1.03 -0.75 4.13 4.61 2jvmA17 VAL 54 HB 0.12 -0.04 -0.03 -0.04 2.12 2.14 2jvmA17 VAL 54 HG13 0.24 0.04 0.07 -0.04 0.97 1.27 2jvmA17 VAL 54 HG23 0.11 -0.01 -0.14 -0.04 0.95 0.87 2jvmA17 GLU 55 H 0.07 0.19 0.14 -0.55 8.60 8.46 2jvmA17 GLU 55 HA 0.14 0.17 0.91 -0.75 4.29 4.76 2jvmA17 GLU 55 HB2 0.07 -0.02 0.16 -0.04 2.09 2.26 2jvmA17 GLU 55 HB3 0.09 0.08 0.00 -0.04 1.99 2.12 2jvmA17 GLU 55 HG2 0.28 0.04 -0.13 -0.04 2.34 2.49 2jvmA17 GLU 55 HG3 0.18 -0.04 -0.13 -0.04 2.34 2.30 2jvmA17 CYS 56 H 0.12 0.30 0.13 -0.55 8.50 8.50 2jvmA17 CYS 56 HA 0.12 0.02 0.52 -0.75 4.58 4.50 2jvmA17 CYS 56 HB2 0.23 0.05 0.12 -0.04 2.97 3.33 2jvmA17 CYS 56 HB3 0.14 0.36 0.26 -0.04 2.97 3.69 2jvmA17 GLY 57 H 0.10 0.12 0.22 -0.55 8.43 8.32 2jvmA17 GLY 57 HA2 -0.02 0.22 0.68 -0.51 4.01 4.38 2jvmA17 GLY 57 HA3 -0.09 0.04 0.33 -0.51 4.01 3.78 2jvmA17 TYR 58 H 0.16 -0.04 -0.02 -0.55 8.29 7.84 2jvmA17 TYR 58 HA -0.07 0.18 0.59 -0.75 4.56 4.51 2jvmA17 TYR 58 HB2 -0.46 -0.06 0.07 -0.04 3.06 2.56 2jvmA17 TYR 58 HB3 -0.50 0.02 0.01 -0.04 2.98 2.46 2jvmA17 TYR 58 HD2 -0.14 -0.06 0.04 -0.04 7.15 6.95 2jvmA17 TYR 58 HE2 -0.04 0.01 -0.01 -0.04 6.85 6.77 2jvmA17 CYS 59 H 0.11 0.09 -0.18 -0.55 8.50 7.98 2jvmA17 CYS 59 HA 0.08 0.19 0.45 -0.75 4.58 4.54 2jvmA17 CYS 59 HB2 0.23 0.12 -0.21 -0.04 2.97 3.06 2jvmA17 CYS 59 HB3 0.18 -0.07 -0.05 -0.04 2.97 2.99 2jvmA17 ASP 60 H 0.03 0.18 0.05 -0.55 8.40 8.12 2jvmA17 ASP 60 HA 0.02 0.23 0.47 -0.75 4.63 4.60 2jvmA17 ASP 60 HB2 0.01 0.03 0.05 -0.04 2.71 2.76 2jvmA17 ASP 60 HB3 -0.00 -0.02 0.11 -0.04 2.70 2.75 2jvmA17 ARG 61 H 0.02 0.11 -0.92 -0.55 8.46 7.12 2jvmA17 ARG 61 HA -0.15 0.16 0.65 -0.75 4.34 4.25 2jvmA17 ARG 61 HB2 -0.01 -0.07 0.06 -0.04 1.90 1.83 2jvmA17 ARG 61 HB3 -0.53 0.06 -0.07 -0.04 1.80 1.23 2jvmA17 ARG 61 HG2 0.01 -0.13 -0.07 -0.04 1.67 1.44 2jvmA17 ARG 61 HG3 0.01 0.04 -0.00 -0.04 1.67 1.68 2jvmA17 ARG 61 HD2 -0.14 0.12 0.02 -0.04 3.22 3.18 2jvmA17 ARG 61 HD3 -0.08 -0.02 -0.08 -0.04 3.22 3.01 2jvmA17 ARG 62 H -0.20 0.31 0.06 -0.55 8.46 8.07 2jvmA17 ARG 62 HA -0.03 0.23 0.72 -0.75 4.34 4.51 2jvmA17 ARG 62 HB2 -0.09 0.05 -0.05 -0.04 1.90 1.77 2jvmA17 ARG 62 HB3 -0.13 -0.02 0.01 -0.04 1.80 1.62 2jvmA17 ARG 62 HG2 -0.09 -0.08 -0.33 -0.04 1.67 1.12 2jvmA17 ARG 62 HG3 -0.04 0.03 -0.16 -0.04 1.67 1.46 2jvmA17 ARG 62 HD2 -0.20 0.02 -0.07 -0.04 3.22 2.93 2jvmA17 ARG 62 HD3 -0.50 -0.00 -0.12 -0.04 3.22 2.56 2jvmA17 TYR 63 H 0.13 0.43 0.27 -0.55 8.29 8.56 2jvmA17 TYR 63 HA 0.01 0.29 1.08 -0.75 4.56 5.18 2jvmA17 TYR 63 HB2 0.05 -0.06 0.19 -0.04 3.06 3.19 2jvmA17 TYR 63 HB3 0.00 0.02 0.00 -0.04 2.98 2.96 2jvmA17 TYR 63 HD2 0.02 0.04 -0.04 -0.04 7.15 7.13 2jvmA17 TYR 63 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 2jvmA17 ILE 64 H 0.07 0.70 0.30 -0.55 8.25 8.77 2jvmA17 ILE 64 HA 0.15 0.17 1.16 -0.75 4.18 4.90 2jvmA17 ILE 64 HB 0.08 -0.03 -0.15 -0.04 1.89 1.75 2jvmA17 ILE 64 HG12 0.18 0.14 -0.21 -0.04 1.49 1.56 2jvmA17 ILE 64 HG13 0.27 0.04 -0.21 -0.04 1.21 1.26 2jvmA17 ILE 64 HG23 0.02 0.00 -0.16 -0.04 0.93 0.75 2jvmA17 ILE 64 HD13 0.33 -0.00 -0.22 -0.04 0.88 0.95 2jvmA17 HIS 65 H -0.00 0.76 0.38 -0.55 8.41 9.01 2jvmA17 HIS 65 HA -0.29 0.30 0.76 -0.75 4.63 4.64 2jvmA17 HIS 65 HB2 -1.08 0.06 0.05 -0.04 3.26 2.25 2jvmA17 HIS 65 HB3 -0.68 -0.04 0.16 -0.04 3.20 2.59 2jvmA17 HIS 65 HD2 -1.17 -0.04 -0.58 -0.04 6.97 5.14 2jvmA17 HIS 65 HE1 -0.07 0.04 0.02 -0.04 7.75 7.70 2jvmA17 GLU 66 H -0.73 0.57 0.30 -0.55 8.60 8.18 2jvmA17 GLU 66 HA -0.08 0.09 0.26 -0.75 4.29 3.80 2jvmA17 GLU 66 HB2 -0.10 0.02 0.04 -0.04 2.09 2.02 2jvmA17 GLU 66 HB3 -0.21 0.05 0.02 -0.04 1.99 1.81 2jvmA17 GLU 66 HG2 -0.66 0.02 0.14 -0.04 2.34 1.79 2jvmA17 GLU 66 HG3 -0.13 0.01 -0.16 -0.04 2.34 2.02 2jvmA17 SER 67 H 0.37 0.08 -0.44 -0.55 8.46 7.93 2jvmA17 SER 67 HA 0.15 0.10 0.46 -0.75 4.49 4.44 2jvmA17 SER 67 HB2 0.35 -0.01 0.07 -0.04 3.95 4.32 2jvmA17 SER 67 HB3 0.31 0.02 0.02 -0.04 3.93 4.24 2jvmA17 PHE 68 H 0.28 0.39 -0.17 -0.55 8.34 8.28 2jvmA17 PHE 68 HA 0.10 0.12 0.47 -0.75 4.62 4.55 2jvmA17 PHE 68 HB2 0.14 -0.09 0.14 -0.04 3.15 3.30 2jvmA17 PHE 68 HB3 0.11 0.06 -0.03 -0.04 3.06 3.16 2jvmA17 PHE 68 HD2 0.14 -0.05 -0.09 -0.04 7.28 7.24 2jvmA17 PHE 68 HE2 0.15 -0.04 -0.03 -0.04 7.38 7.42 2jvmA17 PHE 68 HZ 0.16 -0.05 0.02 -0.04 7.32 7.41 2jvmA17 ALA 69 H 0.11 0.08 -0.53 -0.55 8.40 7.51 2jvmA17 ALA 69 HA -0.02 0.17 0.48 -0.75 4.34 4.22 2jvmA17 ALA 69 HB3 0.00 -0.00 -0.02 -0.04 1.41 1.35 2jvmA17 ALA 70 H 0.03 0.34 -0.22 -0.55 8.40 8.00 2jvmA17 ALA 70 HA -0.01 -0.00 0.38 -0.75 4.34 3.95 2jvmA17 ALA 70 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 2jvmA17 ALA 71 H -0.06 0.20 -0.60 -0.55 8.40 7.40 2jvmA17 ALA 71 HA -0.04 0.05 0.59 -0.75 4.34 4.19 2jvmA17 ALA 71 HB3 -0.13 0.03 0.05 -0.04 1.41 1.32 2jvmA17 LYS 72 H -0.05 0.48 -0.16 -0.55 8.42 8.14 2jvmA17 LYS 72 HA -0.08 0.12 0.39 -0.75 4.32 4.00 2jvmA17 LYS 72 HB2 -0.04 0.11 0.10 -0.04 1.87 2.00 2jvmA17 LYS 72 HB3 -0.05 -0.10 0.08 -0.04 1.79 1.68 2jvmA17 LYS 72 HG2 -0.04 0.06 0.03 -0.04 1.46 1.46 2jvmA17 LYS 72 HG3 -0.03 -0.05 0.01 -0.04 1.46 1.34 2jvmA17 LYS 72 HD2 -0.06 -0.05 -0.16 -0.04 1.69 1.38 2jvmA17 LYS 72 HD3 -0.06 0.03 0.00 -0.04 1.68 1.61 2jvmA17 LYS 72 HE2 -0.04 0.02 -0.00 -0.04 2.99 2.93 2jvmA17 LYS 72 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.87 2jvmA17 LEU 73 H -0.07 0.10 0.01 -0.55 8.37 7.86 2jvmA17 LEU 73 HA -0.21 0.07 0.72 -0.75 4.35 4.18 2jvmA17 LEU 73 HB2 -0.10 0.03 0.09 -0.04 1.64 1.61 2jvmA17 LEU 73 HB3 -0.71 -0.03 -0.02 -0.04 1.64 0.85 2jvmA17 LEU 73 HG -0.06 -0.02 0.02 -0.04 1.64 1.54 2jvmA17 LEU 73 HD13 0.05 0.00 0.00 -0.04 0.93 0.94 2jvmA17 LEU 73 HD23 -0.11 0.02 -0.06 -0.04 0.89 0.70 2jvmA17 GLU 74 H -0.22 0.06 0.17 -0.55 8.60 8.06 2jvmA17 GLU 74 HA -0.03 0.22 0.74 -0.75 4.29 4.47 2jvmA17 GLU 74 HB2 -0.04 -0.03 0.03 -0.04 2.09 2.01 2jvmA17 GLU 74 HB3 -0.00 -0.03 -0.08 -0.04 1.99 1.84 2jvmA17 GLU 74 HG2 -0.08 0.05 -0.15 -0.04 2.34 2.12 2jvmA17 GLU 74 HG3 -0.09 0.13 -0.23 -0.04 2.34 2.10 2jvmA17 HIS 75 H -0.20 -0.04 0.10 -0.55 8.41 7.73 2jvmA17 HIS 75 HA 0.07 -0.00 0.37 -0.75 4.63 4.32 2jvmA17 HIS 75 HB2 0.04 0.16 0.23 -0.04 3.26 3.65 2jvmA17 HIS 75 HB3 0.16 0.03 0.12 -0.04 3.20 3.46 2jvmA17 HIS 75 HD2 0.04 -0.00 -0.00 -0.04 6.97 6.96 2jvmA17 HIS 75 HE1 0.00 0.02 -0.10 -0.04 7.75 7.63 2jvmA17 HIS 76 H 0.21 0.38 0.34 -0.55 8.41 8.80 2jvmA17 HIS 76 HA 0.08 0.01 0.30 -0.75 4.63 4.26 2jvmA17 HIS 76 HB2 0.06 -0.14 0.02 -0.04 3.26 3.17 2jvmA17 HIS 76 HB3 0.05 0.27 0.04 -0.04 3.20 3.52 2jvmA17 HIS 76 HD2 0.05 -0.10 -0.19 -0.04 6.97 6.68 2jvmA17 HIS 76 HE1 -0.02 -0.04 -0.07 -0.04 7.75 7.58 2jvmA17 HIS 77 H 0.17 0.07 0.05 -0.55 8.41 8.16 2jvmA17 HIS 77 HA -0.17 0.23 0.86 -0.75 4.63 4.79 2jvmA17 HIS 77 HB2 0.01 0.04 0.10 -0.04 3.26 3.37 2jvmA17 HIS 77 HB3 0.04 -0.17 0.19 -0.04 3.20 3.21 2jvmA17 HIS 77 HD2 -0.04 0.03 0.03 -0.04 6.97 6.95 2jvmA17 HIS 77 HE1 0.03 -0.00 -0.02 -0.04 7.75 7.71 2jvmA17 HIS 78 H 0.21 0.12 -0.04 -0.55 8.41 8.16 2jvmA17 HIS 78 HA 0.03 0.00 0.39 -0.75 4.63 4.30 2jvmA17 HIS 78 HB2 -0.38 -0.01 -0.34 -0.04 3.26 2.50 2jvmA17 HIS 78 HB3 -0.13 0.02 -0.02 -0.04 3.20 3.02 2jvmA17 HIS 78 HD2 0.03 -0.17 0.04 -0.04 6.97 6.83 2jvmA17 HIS 78 HE1 -0.10 -0.01 0.01 -0.04 7.75 7.60 2jvmA17 HIS 79 H 0.35 0.12 0.07 -0.55 8.41 8.41 2jvmA17 HIS 79 HA 0.14 0.17 0.78 -0.75 4.63 4.97 2jvmA17 HIS 79 HB2 0.12 0.01 0.11 -0.04 3.26 3.47 2jvmA17 HIS 79 HB3 0.15 -0.05 0.14 -0.04 3.20 3.39 2jvmA17 HIS 79 HD2 0.09 0.02 -0.09 -0.04 6.97 6.95 2jvmA17 HIS 79 HE1 0.05 0.00 -0.01 -0.04 7.75 7.74 2jvmA17 HIS 80 H 0.22 0.02 -0.04 -0.55 8.41 8.07 2jvmA17 HIS 80 HA -0.15 0.14 0.06 -0.75 4.63 3.93 2jvmA17 HIS 80 HB2 -0.53 0.03 -0.43 -0.04 3.26 2.29 2jvmA17 HIS 80 HB3 -0.11 -0.01 0.01 -0.04 3.20 3.04 2jvmA17 HIS 80 HD2 -0.08 -0.03 0.02 -0.04 6.97 6.83 2jvmA17 HIS 80 HE1 -0.09 -0.02 0.03 -0.04 7.75 7.63