============================================================================= 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 -0.237 12.690 1.012 -99.200 -91.000 TRP6 27 1.020 -0.490 13.353 -1.240 -99.200 -91.000 HIS 40 0.900 2.788 -6.981 -3.025 -99.200 -91.000 TRP 44 1.040 5.529 -0.376 5.255 -99.200 -91.000 TRP6 44 1.020 3.522 0.510 6.117 -99.200 -91.000 HIS 49 0.900 2.687 15.939 -1.584 -99.200 -91.000 PHE 53 1.000 -1.413 9.143 -11.803 -99.200 -91.000 TYR 58 0.840 7.158 -6.471 -5.025 -99.200 -91.000 TYR 63 0.840 -3.328 0.493 -4.315 -99.200 -91.000 HIS 65 0.900 -4.225 11.930 -0.629 -99.200 -91.000 PHE 68 1.000 -5.798 13.062 -9.657 -99.200 -91.000 HIS 75 0.900 -11.600 29.422 -2.991 -99.200 -91.000 HIS 76 0.900 -3.829 33.442 -3.738 -99.200 -91.000 HIS 77 0.900 -8.553 31.271 2.906 -99.200 -91.000 HIS 78 0.900 -3.165 37.066 0.144 -99.200 -91.000 HIS 79 0.900 -9.595 41.233 1.531 -99.200 -91.000 HIS 80 0.900 -3.643 41.948 -4.021 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvmA10 MET 1 HA 0.01 -0.06 0.17 -0.75 4.52 3.88 2jvmA10 MET 1 HB2 -0.00 0.01 0.15 -0.04 2.15 2.26 2jvmA10 MET 1 HB3 -0.00 -0.01 0.04 -0.04 2.03 2.01 2jvmA10 MET 1 HG2 -0.01 -0.01 0.02 -0.04 2.63 2.59 2jvmA10 MET 1 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.54 2jvmA10 MET 1 HE3 -0.01 0.00 0.03 -0.04 2.10 2.09 2jvmA10 ARG 2 H 0.01 0.14 -0.02 -0.55 8.46 8.04 2jvmA10 ARG 2 HA 0.01 -0.01 0.36 -0.75 4.34 3.94 2jvmA10 ARG 2 HB2 0.00 0.23 0.20 -0.04 1.90 2.30 2jvmA10 ARG 2 HB3 0.01 -0.04 0.04 -0.04 1.80 1.77 2jvmA10 ARG 2 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.61 2jvmA10 ARG 2 HG3 0.00 -0.05 -0.33 -0.04 1.67 1.25 2jvmA10 ARG 2 HD2 0.00 0.04 -0.06 -0.04 3.22 3.17 2jvmA10 ARG 2 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 2jvmA10 ARG 3 H 0.00 0.78 -0.44 -0.55 8.46 8.25 2jvmA10 ARG 3 HA 0.01 0.12 0.89 -0.75 4.34 4.60 2jvmA10 ARG 3 HB2 0.00 0.06 0.16 -0.04 1.90 2.08 2jvmA10 ARG 3 HB3 0.00 -0.02 0.01 -0.04 1.80 1.75 2jvmA10 ARG 3 HG2 0.00 0.01 -0.01 -0.04 1.67 1.63 2jvmA10 ARG 3 HG3 0.00 -0.03 -0.09 -0.04 1.67 1.51 2jvmA10 ARG 3 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 2jvmA10 ARG 3 HD3 0.00 -0.03 -0.00 -0.04 3.22 3.14 2jvmA10 GLN 4 H 0.01 0.25 0.05 -0.55 8.47 8.23 2jvmA10 GLN 4 HA 0.00 0.20 0.65 -0.75 4.36 4.46 2jvmA10 GLN 4 HB2 0.01 -0.04 -0.11 -0.04 2.15 1.96 2jvmA10 GLN 4 HB3 0.01 0.06 0.00 -0.04 2.02 2.06 2jvmA10 GLN 4 HG2 0.01 -0.03 -0.06 -0.04 2.40 2.28 2jvmA10 GLN 4 HG3 0.01 0.14 -0.09 -0.04 2.39 2.41 2jvmA10 GLN 4 HE21 0.02 0.01 -0.10 -0.04 6.97 6.86 2jvmA10 GLN 4 HE22 0.02 -0.10 -0.11 -0.04 7.69 7.46 2jvmA10 PRO 5 HA 0.00 0.02 0.52 -0.51 4.44 4.47 2jvmA10 PRO 5 HB2 0.01 0.01 0.14 -0.04 2.28 2.39 2jvmA10 PRO 5 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 2jvmA10 PRO 5 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 2jvmA10 PRO 5 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2jvmA10 PRO 5 HD2 0.01 0.10 0.18 -0.04 3.68 3.93 2jvmA10 PRO 5 HD3 0.00 0.16 0.12 -0.04 3.65 3.90 2jvmA10 LYS 6 H 0.01 0.17 0.23 -0.55 8.42 8.27 2jvmA10 LYS 6 HA 0.01 0.16 0.81 -0.75 4.32 4.55 2jvmA10 LYS 6 HB2 0.01 0.12 -0.03 -0.04 1.87 1.92 2jvmA10 LYS 6 HB3 0.01 -0.04 0.18 -0.04 1.79 1.90 2jvmA10 LYS 6 HG2 0.01 -0.06 -0.14 -0.04 1.46 1.23 2jvmA10 LYS 6 HG3 0.01 0.02 -0.01 -0.04 1.46 1.44 2jvmA10 LYS 6 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 2jvmA10 LYS 6 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 2jvmA10 LYS 6 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 2jvmA10 LYS 6 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 2jvmA10 THR 7 H 0.01 0.28 0.05 -0.55 8.28 8.07 2jvmA10 THR 7 HA 0.01 0.03 0.62 -0.75 4.39 4.29 2jvmA10 THR 7 HB 0.01 0.11 -0.10 -0.04 4.32 4.29 2jvmA10 THR 7 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.06 2jvmA10 ARG 8 H 0.01 0.09 0.09 -0.55 8.46 8.09 2jvmA10 ARG 8 HA 0.01 0.02 0.32 -0.75 4.34 3.93 2jvmA10 ARG 8 HB2 0.01 0.24 -0.19 -0.04 1.90 1.92 2jvmA10 ARG 8 HB3 0.01 -0.10 0.18 -0.04 1.80 1.84 2jvmA10 ARG 8 HG2 0.01 0.01 0.02 -0.04 1.67 1.66 2jvmA10 ARG 8 HG3 0.01 -0.09 -0.20 -0.04 1.67 1.35 2jvmA10 ARG 8 HD2 0.01 0.04 -0.10 -0.04 3.22 3.12 2jvmA10 ARG 8 HD3 0.01 0.01 -0.01 -0.04 3.22 3.18 2jvmA10 GLN 9 H 0.01 0.18 0.19 -0.55 8.47 8.30 2jvmA10 GLN 9 HA 0.01 0.20 0.90 -0.75 4.36 4.72 2jvmA10 GLN 9 HB2 0.01 -0.02 0.03 -0.04 2.15 2.13 2jvmA10 GLN 9 HB3 0.01 0.03 -0.05 -0.04 2.02 1.97 2jvmA10 GLN 9 HG2 0.01 0.10 -0.15 -0.04 2.40 2.32 2jvmA10 GLN 9 HG3 0.01 -0.13 -0.34 -0.04 2.39 1.88 2jvmA10 GLN 9 HE21 0.01 0.03 -0.06 -0.04 6.97 6.90 2jvmA10 GLN 9 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.62 2jvmA10 GLU 10 H 0.02 0.22 0.10 -0.55 8.60 8.39 2jvmA10 GLU 10 HA 0.01 0.16 0.96 -0.75 4.29 4.67 2jvmA10 GLU 10 HB2 0.02 0.05 0.02 -0.04 2.09 2.14 2jvmA10 GLU 10 HB3 0.02 0.01 0.18 -0.04 1.99 2.16 2jvmA10 GLU 10 HG2 0.02 -0.04 -0.24 -0.04 2.34 2.04 2jvmA10 GLU 10 HG3 0.02 0.01 -0.01 -0.04 2.34 2.32 2jvmA10 SER 11 H 0.01 0.28 -0.05 -0.55 8.46 8.15 2jvmA10 SER 11 HA 0.01 0.09 0.44 -0.75 4.49 4.28 2jvmA10 SER 11 HB2 0.01 0.15 -0.19 -0.04 3.95 3.88 2jvmA10 SER 11 HB3 0.01 -0.01 0.02 -0.04 3.93 3.92 2jvmA10 ALA 12 H 0.01 0.22 -0.01 -0.55 8.40 8.07 2jvmA10 ALA 12 HA 0.01 0.18 0.84 -0.75 4.34 4.62 2jvmA10 ALA 12 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 2jvmA10 ARG 13 H 0.01 0.14 -0.67 -0.55 8.46 7.39 2jvmA10 ARG 13 HA 0.00 -0.01 0.29 -0.75 4.34 3.87 2jvmA10 ARG 13 HB2 0.00 -0.01 -0.11 -0.04 1.90 1.74 2jvmA10 ARG 13 HB3 0.00 0.27 0.27 -0.04 1.80 2.30 2jvmA10 ARG 13 HG2 0.00 -0.00 -0.27 -0.04 1.67 1.35 2jvmA10 ARG 13 HG3 0.00 -0.03 0.00 -0.04 1.67 1.60 2jvmA10 ARG 13 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 2jvmA10 ARG 13 HD3 0.00 0.04 -0.06 -0.04 3.22 3.15 2jvmA10 MET 14 H 0.00 0.14 0.02 -0.55 8.47 8.08 2jvmA10 MET 14 HA 0.00 0.11 0.44 -0.75 4.52 4.32 2jvmA10 MET 14 HB2 0.00 0.00 0.19 -0.04 2.15 2.31 2jvmA10 MET 14 HB3 -0.00 0.04 0.16 -0.04 2.03 2.18 2jvmA10 MET 14 HG2 0.00 0.04 -0.01 -0.04 2.63 2.62 2jvmA10 MET 14 HG3 0.00 -0.08 0.01 -0.04 2.56 2.46 2jvmA10 MET 14 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 2jvmA10 SER 15 H 0.00 0.73 -0.22 -0.55 8.46 8.42 2jvmA10 SER 15 HA -0.00 0.13 0.75 -0.75 4.49 4.60 2jvmA10 SER 15 HB2 -0.00 -0.02 -0.19 -0.04 3.95 3.70 2jvmA10 SER 15 HB3 0.00 0.05 0.08 -0.04 3.93 4.01 2jvmA10 ILE 16 H -0.01 0.22 0.06 -0.55 8.25 7.97 2jvmA10 ILE 16 HA -0.00 0.22 0.97 -0.75 4.18 4.61 2jvmA10 ILE 16 HB -0.02 0.00 -0.06 -0.04 1.89 1.78 2jvmA10 ILE 16 HG12 -0.01 0.03 -0.07 -0.04 1.49 1.40 2jvmA10 ILE 16 HG13 -0.00 -0.00 -0.31 -0.04 1.21 0.85 2jvmA10 ILE 16 HG23 -0.01 -0.01 0.05 -0.04 0.93 0.92 2jvmA10 ILE 16 HD13 -0.01 0.01 -0.06 -0.04 0.88 0.77 2jvmA10 GLU 17 H -0.01 0.16 0.07 -0.55 8.60 8.27 2jvmA10 GLU 17 HA -0.01 0.21 0.75 -0.75 4.29 4.49 2jvmA10 GLU 17 HB2 -0.00 -0.01 0.02 -0.04 2.09 2.06 2jvmA10 GLU 17 HB3 -0.01 0.01 0.14 -0.04 1.99 2.09 2jvmA10 GLU 17 HG2 -0.01 0.09 -0.10 -0.04 2.34 2.29 2jvmA10 GLU 17 HG3 -0.00 -0.05 -0.53 -0.04 2.34 1.71 2jvmA10 ALA 18 H -0.02 0.03 -0.05 -0.55 8.40 7.82 2jvmA10 ALA 18 HA -0.01 0.09 0.43 -0.75 4.34 4.10 2jvmA10 ALA 18 HB3 -0.02 0.00 0.06 -0.04 1.41 1.41 2jvmA10 PRO 19 HA -0.03 0.05 0.41 -0.51 4.44 4.36 2jvmA10 PRO 19 HB2 -0.06 0.03 -0.03 -0.04 2.28 2.19 2jvmA10 PRO 19 HB3 -0.02 0.02 0.07 -0.04 2.02 2.04 2jvmA10 PRO 19 HG2 -0.04 -0.10 0.07 -0.04 2.03 1.92 2jvmA10 PRO 19 HG3 -0.02 0.10 -0.15 -0.04 2.03 1.93 2jvmA10 PRO 19 HD2 -0.01 0.05 0.22 -0.04 3.68 3.89 2jvmA10 PRO 19 HD3 -0.01 0.16 0.18 -0.04 3.65 3.94 2jvmA10 GLU 20 H -0.04 0.06 0.15 -0.55 8.60 8.23 2jvmA10 GLU 20 HA -0.04 0.04 0.42 -0.75 4.29 3.95 2jvmA10 GLU 20 HB2 -0.04 -0.06 0.15 -0.04 2.09 2.09 2jvmA10 GLU 20 HB3 -0.04 0.08 0.03 -0.04 1.99 2.03 2jvmA10 GLU 20 HG2 -0.03 0.05 0.06 -0.04 2.34 2.38 2jvmA10 GLU 20 HG3 -0.03 -0.03 0.11 -0.04 2.34 2.35 2jvmA10 THR 21 H -0.05 0.08 0.19 -0.55 8.28 7.95 2jvmA10 THR 21 HA -0.16 0.31 0.62 -0.75 4.39 4.40 2jvmA10 THR 21 HB -0.05 0.01 -0.02 -0.04 4.32 4.22 2jvmA10 THR 21 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.09 2jvmA10 VAL 22 H -0.21 0.43 0.38 -0.55 8.24 8.29 2jvmA10 VAL 22 HA 0.01 0.18 0.95 -0.75 4.13 4.51 2jvmA10 VAL 22 HB 0.26 -0.06 0.08 -0.04 2.12 2.36 2jvmA10 VAL 22 HG13 0.12 0.03 -0.07 -0.04 0.97 1.00 2jvmA10 VAL 22 HG23 -0.05 0.03 -0.06 -0.04 0.95 0.83 2jvmA10 VAL 23 H 0.03 0.17 0.14 -0.55 8.24 8.02 2jvmA10 VAL 23 HA 0.04 0.31 0.76 -0.75 4.13 4.49 2jvmA10 VAL 23 HB -0.01 -0.03 0.11 -0.04 2.12 2.15 2jvmA10 VAL 23 HG13 -0.06 0.00 -0.20 -0.04 0.97 0.67 2jvmA10 VAL 23 HG23 0.00 0.02 -0.07 -0.04 0.95 0.86 2jvmA10 VAL 24 H -0.01 0.72 0.36 -0.55 8.24 8.75 2jvmA10 VAL 24 HA -0.03 0.19 0.95 -0.75 4.13 4.48 2jvmA10 VAL 24 HB -0.03 -0.03 0.03 -0.04 2.12 2.05 2jvmA10 VAL 24 HG13 0.01 0.02 -0.20 -0.04 0.97 0.76 2jvmA10 VAL 24 HG23 0.01 0.03 -0.17 -0.04 0.95 0.78 2jvmA10 SER 25 H -0.06 0.24 0.14 -0.55 8.46 8.24 2jvmA10 SER 25 HA -0.27 0.08 0.75 -0.75 4.49 4.30 2jvmA10 SER 25 HB2 -0.04 0.03 0.10 -0.04 3.95 4.00 2jvmA10 SER 25 HB3 -0.07 0.02 0.19 -0.04 3.93 4.04 2jvmA10 THR 26 H -0.05 0.12 -0.45 -0.55 8.28 7.36 2jvmA10 THR 26 HA 0.05 0.13 0.71 -0.75 4.39 4.53 2jvmA10 THR 26 HB 0.07 0.14 0.01 -0.04 4.32 4.50 2jvmA10 THR 26 HG23 0.14 -0.08 0.08 -0.04 1.22 1.31 2jvmA10 TRP 27 H 0.19 0.18 0.12 -0.55 7.97 7.91 2jvmA10 TRP 27 HA -0.01 0.06 0.42 -0.75 4.62 4.33 2jvmA10 TRP 27 HB2 -0.02 -0.01 0.12 -0.04 3.23 3.28 2jvmA10 TRP 27 HB3 -0.08 0.08 0.07 -0.04 3.23 3.26 2jvmA10 TRP 27 HD1 -0.04 0.01 0.06 -0.04 7.22 7.22 2jvmA10 TRP 27 HE1 -0.14 0.03 0.00 -0.04 10.20 10.05 2jvmA10 TRP 27 HE3 -0.29 0.08 -0.04 -0.04 7.59 7.30 2jvmA10 TRP 27 HZ2 -0.32 0.02 -0.01 -0.04 7.44 7.09 2jvmA10 TRP 27 HZ3 -0.35 0.07 -0.18 -0.04 7.13 6.63 2jvmA10 TRP 27 HH2 -0.33 0.07 0.00 -0.04 7.19 6.89 2jvmA10 LYS 28 H 0.23 0.03 -0.12 -0.55 8.42 8.01 2jvmA10 LYS 28 HA 0.17 0.25 1.11 -0.75 4.32 5.10 2jvmA10 LYS 28 HB2 0.21 0.11 0.04 -0.04 1.87 2.19 2jvmA10 LYS 28 HB3 0.13 -0.04 0.04 -0.04 1.79 1.88 2jvmA10 LYS 28 HG2 0.14 -0.12 0.08 -0.04 1.46 1.53 2jvmA10 LYS 28 HG3 0.17 0.00 -0.01 -0.04 1.46 1.58 2jvmA10 LYS 28 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 2jvmA10 LYS 28 HD3 -0.10 0.04 -0.06 -0.04 1.68 1.52 2jvmA10 LYS 28 HE2 0.01 0.04 -0.04 -0.04 2.99 2.96 2jvmA10 LYS 28 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.92 2jvmA10 VAL 29 H 0.13 0.51 0.18 -0.55 8.24 8.51 2jvmA10 VAL 29 HA 0.04 0.18 0.87 -0.75 4.13 4.47 2jvmA10 VAL 29 HB -0.20 -0.06 -0.17 -0.04 2.12 1.65 2jvmA10 VAL 29 HG13 -0.30 0.02 -0.12 -0.04 0.97 0.53 2jvmA10 VAL 29 HG23 -0.05 0.04 -0.34 -0.04 0.95 0.56 2jvmA10 ALA 30 H -0.15 0.17 0.07 -0.55 8.40 7.95 2jvmA10 ALA 30 HA -0.56 0.46 1.15 -0.75 4.34 4.64 2jvmA10 ALA 30 HB3 -0.77 -0.00 0.07 -0.04 1.41 0.66 2jvmA10 CYS 31 H -0.23 0.38 0.14 -0.55 8.50 8.24 2jvmA10 CYS 31 HA -0.13 0.14 0.64 -0.75 4.58 4.48 2jvmA10 CYS 31 HB2 -0.08 -0.02 -0.07 -0.04 2.97 2.76 2jvmA10 CYS 31 HB3 0.08 0.00 -0.03 -0.04 2.97 2.98 2jvmA10 ASP 32 H -0.14 0.17 -0.08 -0.55 8.40 7.80 2jvmA10 ASP 32 HA -0.41 0.24 0.49 -0.75 4.63 4.19 2jvmA10 ASP 32 HB2 -0.20 0.03 -0.36 -0.04 2.71 2.15 2jvmA10 ASP 32 HB3 -0.16 -0.01 0.07 -0.04 2.70 2.56 2jvmA10 GLY 33 H -1.69 0.11 0.02 -0.55 8.43 6.32 2jvmA10 GLY 33 HA2 -0.33 -0.13 0.27 -0.51 4.01 3.31 2jvmA10 GLY 33 HA3 -0.21 0.21 0.64 -0.51 4.01 4.13 2jvmA10 GLY 34 H -0.05 0.40 0.30 -0.55 8.43 8.53 2jvmA10 GLY 34 HA2 0.00 0.01 0.34 -0.51 4.01 3.85 2jvmA10 GLY 34 HA3 0.03 -0.02 0.46 -0.51 4.01 3.96 2jvmA10 GLU 35 H 0.00 0.04 0.16 -0.55 8.60 8.25 2jvmA10 GLU 35 HA -0.00 0.15 0.58 -0.75 4.29 4.26 2jvmA10 GLU 35 HB2 -0.00 -0.03 0.11 -0.04 2.09 2.13 2jvmA10 GLU 35 HB3 -0.00 0.00 0.10 -0.04 1.99 2.05 2jvmA10 GLU 35 HG2 -0.01 0.02 0.06 -0.04 2.34 2.36 2jvmA10 GLU 35 HG3 -0.01 0.04 0.06 -0.04 2.34 2.40 2jvmA10 GLY 36 H -0.00 0.12 0.19 -0.55 8.43 8.20 2jvmA10 GLY 36 HA2 0.00 0.05 0.35 -0.51 4.01 3.90 2jvmA10 GLY 36 HA3 0.01 0.04 0.51 -0.51 4.01 4.05 2jvmA10 ALA 37 H 0.01 0.15 0.17 -0.55 8.40 8.18 2jvmA10 ALA 37 HA 0.01 0.20 0.70 -0.75 4.34 4.49 2jvmA10 ALA 37 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 2jvmA10 LEU 38 H 0.02 0.23 -0.46 -0.55 8.37 7.61 2jvmA10 LEU 38 HA 0.06 0.13 0.65 -0.75 4.35 4.43 2jvmA10 LEU 38 HB2 0.04 -0.02 0.01 -0.04 1.64 1.63 2jvmA10 LEU 38 HB3 0.05 -0.06 -0.10 -0.04 1.64 1.50 2jvmA10 LEU 38 HG 0.10 -0.03 -0.07 -0.04 1.64 1.59 2jvmA10 LEU 38 HD13 0.22 0.02 -0.26 -0.04 0.93 0.87 2jvmA10 LEU 38 HD23 0.07 0.04 0.03 -0.04 0.89 1.00 2jvmA10 GLY 39 H 0.07 0.31 0.16 -0.55 8.43 8.43 2jvmA10 GLY 39 HA2 -0.04 -0.04 0.65 -0.51 4.01 4.08 2jvmA10 GLY 39 HA3 0.00 0.07 0.26 -0.51 4.01 3.83 2jvmA10 HIS 40 H -0.21 0.19 0.11 -0.55 8.41 7.94 2jvmA10 HIS 40 HA 0.03 0.19 0.63 -0.75 4.63 4.72 2jvmA10 HIS 40 HB2 -0.07 0.08 0.06 -0.04 3.26 3.29 2jvmA10 HIS 40 HB3 0.16 0.07 -0.23 -0.04 3.20 3.15 2jvmA10 HIS 40 HD2 0.10 0.06 -0.25 -0.04 6.97 6.83 2jvmA10 HIS 40 HE1 -0.19 0.02 -0.46 -0.04 7.75 7.07 2jvmA10 PRO 41 HA -0.05 0.04 0.45 -0.51 4.44 4.37 2jvmA10 PRO 41 HB2 -0.02 0.11 -0.06 -0.04 2.28 2.27 2jvmA10 PRO 41 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 2jvmA10 PRO 41 HG2 0.03 0.05 0.05 -0.04 2.03 2.12 2jvmA10 PRO 41 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 2jvmA10 PRO 41 HD2 0.05 0.12 0.15 -0.04 3.68 3.96 2jvmA10 PRO 41 HD3 0.09 0.15 0.19 -0.04 3.65 4.04 2jvmA10 ARG 42 H -0.09 0.05 0.15 -0.55 8.46 8.02 2jvmA10 ARG 42 HA -0.20 0.29 0.49 -0.75 4.34 4.17 2jvmA10 ARG 42 HB2 -0.18 -0.02 0.12 -0.04 1.90 1.78 2jvmA10 ARG 42 HB3 -0.15 -0.05 0.15 -0.04 1.80 1.70 2jvmA10 ARG 42 HG2 -0.64 0.02 -0.35 -0.04 1.67 0.66 2jvmA10 ARG 42 HG3 -0.46 0.03 -0.08 -0.04 1.67 1.11 2jvmA10 ARG 42 HD2 -0.42 -0.02 -0.07 -0.04 3.22 2.67 2jvmA10 ARG 42 HD3 -0.18 -0.01 -0.02 -0.04 3.22 2.97 2jvmA10 VAL 43 H -0.21 0.71 0.40 -0.55 8.24 8.59 2jvmA10 VAL 43 HA -0.18 0.19 0.93 -0.75 4.13 4.32 2jvmA10 VAL 43 HB -0.30 0.13 -0.07 -0.04 2.12 1.84 2jvmA10 VAL 43 HG13 -0.15 -0.01 -0.15 -0.04 0.97 0.62 2jvmA10 VAL 43 HG23 -0.08 0.02 0.01 -0.04 0.95 0.85 2jvmA10 TRP 44 H 0.10 0.20 0.14 -0.55 7.97 7.86 2jvmA10 TRP 44 HA -0.02 0.29 1.06 -0.75 4.62 5.20 2jvmA10 TRP 44 HB2 -0.01 -0.02 0.16 -0.04 3.23 3.31 2jvmA10 TRP 44 HB3 -0.00 0.03 -0.01 -0.04 3.23 3.20 2jvmA10 TRP 44 HD1 -0.01 0.01 -0.05 -0.04 7.22 7.13 2jvmA10 TRP 44 HE1 -0.01 0.01 -0.09 -0.04 10.20 10.07 2jvmA10 TRP 44 HE3 -0.01 0.07 -0.18 -0.04 7.59 7.43 2jvmA10 TRP 44 HZ2 -0.01 -0.00 -0.07 -0.04 7.44 7.33 2jvmA10 TRP 44 HZ3 -0.01 -0.01 -0.19 -0.04 7.13 6.88 2jvmA10 TRP 44 HH2 -0.00 -0.01 -0.06 -0.04 7.19 7.07 2jvmA10 LEU 45 H 0.14 0.79 0.37 -0.55 8.37 9.13 2jvmA10 LEU 45 HA 0.10 0.22 0.94 -0.75 4.35 4.85 2jvmA10 LEU 45 HB2 0.01 -0.03 -0.02 -0.04 1.64 1.57 2jvmA10 LEU 45 HB3 0.06 0.00 0.01 -0.04 1.64 1.68 2jvmA10 LEU 45 HG -0.01 -0.03 -0.29 -0.04 1.64 1.27 2jvmA10 LEU 45 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.78 2jvmA10 LEU 45 HD23 0.05 0.05 -0.12 -0.04 0.89 0.83 2jvmA10 SER 46 H 0.08 0.23 0.14 -0.55 8.46 8.37 2jvmA10 SER 46 HA 0.14 0.20 0.93 -0.75 4.49 5.00 2jvmA10 SER 46 HB2 0.08 0.02 -0.21 -0.04 3.95 3.80 2jvmA10 SER 46 HB3 0.06 -0.01 0.01 -0.04 3.93 3.95 2jvmA10 ILE 47 H 0.20 0.78 0.23 -0.55 8.25 8.91 2jvmA10 ILE 47 HA 0.09 0.12 0.60 -0.75 4.18 4.24 2jvmA10 ILE 47 HB 0.36 -0.05 0.12 -0.04 1.89 2.28 2jvmA10 ILE 47 HG12 0.12 -0.03 -0.20 -0.04 1.49 1.34 2jvmA10 ILE 47 HG13 0.13 0.10 -0.07 -0.04 1.21 1.33 2jvmA10 ILE 47 HG23 0.14 0.04 -0.35 -0.04 0.93 0.73 2jvmA10 ILE 47 HD13 0.09 -0.02 -0.21 -0.04 0.88 0.70 2jvmA10 PRO 48 HA 0.01 0.08 0.53 -0.51 4.44 4.55 2jvmA10 PRO 48 HB2 -0.07 -0.15 0.07 -0.04 2.28 2.08 2jvmA10 PRO 48 HB3 -0.03 0.06 0.14 -0.04 2.02 2.15 2jvmA10 PRO 48 HG2 -0.09 0.06 0.17 -0.04 2.03 2.13 2jvmA10 PRO 48 HG3 -0.02 0.10 0.13 -0.04 2.03 2.20 2jvmA10 PRO 48 HD2 -0.06 0.19 0.25 -0.04 3.68 4.02 2jvmA10 PRO 48 HD3 0.02 0.29 0.38 -0.04 3.65 4.29 2jvmA10 HIS 49 H 0.05 0.18 0.20 -0.55 8.41 8.28 2jvmA10 HIS 49 HA -0.08 0.12 0.39 -0.75 4.63 4.31 2jvmA10 HIS 49 HB2 -0.21 -0.03 0.15 -0.04 3.26 3.13 2jvmA10 HIS 49 HB3 -0.16 0.07 -0.01 -0.04 3.20 3.06 2jvmA10 HIS 49 HD2 -0.56 -0.00 0.07 -0.04 6.97 6.44 2jvmA10 HIS 49 HE1 -0.63 0.00 0.01 -0.04 7.75 7.09 2jvmA10 GLU 50 H 0.01 0.01 -0.08 -0.55 8.60 7.99 2jvmA10 GLU 50 HA 0.03 0.15 0.34 -0.75 4.29 4.06 2jvmA10 GLU 50 HB2 -0.01 0.08 0.05 -0.04 2.09 2.17 2jvmA10 GLU 50 HB3 -0.01 0.01 0.08 -0.04 1.99 2.03 2jvmA10 GLU 50 HG2 -0.05 -0.03 -0.05 -0.04 2.34 2.17 2jvmA10 GLU 50 HG3 -0.03 0.06 -0.01 -0.04 2.34 2.32 2jvmA10 THR 51 H -0.08 -0.04 -0.50 -0.55 8.28 7.11 2jvmA10 THR 51 HA -0.18 0.22 0.83 -0.75 4.39 4.50 2jvmA10 THR 51 HB -1.19 0.00 0.08 -0.04 4.32 3.17 2jvmA10 THR 51 HG23 -0.28 -0.01 -0.01 -0.04 1.22 0.88 2jvmA10 GLY 52 H -0.09 0.45 0.09 -0.55 8.43 8.34 2jvmA10 GLY 52 HA2 0.10 -0.02 0.35 -0.51 4.01 3.93 2jvmA10 GLY 52 HA3 -0.27 0.21 0.79 -0.51 4.01 4.22 2jvmA10 PHE 53 H -0.44 0.12 -0.18 -0.55 8.34 7.28 2jvmA10 PHE 53 HA -0.01 0.13 0.91 -0.75 4.62 4.89 2jvmA10 PHE 53 HB2 -0.02 0.06 0.06 -0.04 3.15 3.21 2jvmA10 PHE 53 HB3 -0.16 0.03 -0.15 -0.04 3.06 2.74 2jvmA10 PHE 53 HD2 -0.29 0.04 -0.29 -0.04 7.28 6.70 2jvmA10 PHE 53 HE2 -0.06 0.04 -0.05 -0.04 7.38 7.26 2jvmA10 PHE 53 HZ -0.01 0.01 -0.03 -0.04 7.32 7.24 2jvmA10 VAL 54 H 0.24 0.76 0.36 -0.55 8.24 9.05 2jvmA10 VAL 54 HA -0.01 0.14 0.90 -0.75 4.13 4.42 2jvmA10 VAL 54 HB 0.07 0.02 -0.16 -0.04 2.12 2.00 2jvmA10 VAL 54 HG13 0.19 -0.01 -0.11 -0.04 0.97 1.00 2jvmA10 VAL 54 HG23 0.07 0.01 -0.11 -0.04 0.95 0.89 2jvmA10 GLU 55 H 0.08 0.19 0.14 -0.55 8.60 8.46 2jvmA10 GLU 55 HA 0.12 0.16 0.90 -0.75 4.29 4.72 2jvmA10 GLU 55 HB2 0.08 -0.02 0.13 -0.04 2.09 2.24 2jvmA10 GLU 55 HB3 0.08 0.09 -0.07 -0.04 1.99 2.04 2jvmA10 GLU 55 HG2 0.22 -0.07 -0.13 -0.04 2.34 2.32 2jvmA10 GLU 55 HG3 0.13 0.02 -0.01 -0.04 2.34 2.44 2jvmA10 CYS 56 H 0.12 0.57 0.12 -0.55 8.50 8.76 2jvmA10 CYS 56 HA 0.14 0.03 0.39 -0.75 4.58 4.38 2jvmA10 CYS 56 HB2 0.27 0.14 0.08 -0.04 2.97 3.42 2jvmA10 CYS 56 HB3 0.14 -0.14 0.16 -0.04 2.97 3.10 2jvmA10 GLY 57 H 0.09 0.24 0.20 -0.55 8.43 8.41 2jvmA10 GLY 57 HA2 0.04 0.15 0.43 -0.51 4.01 4.13 2jvmA10 GLY 57 HA3 0.04 0.04 0.37 -0.51 4.01 3.95 2jvmA10 TYR 58 H 0.11 0.26 -0.96 -0.55 8.29 7.16 2jvmA10 TYR 58 HA -0.06 0.18 0.56 -0.75 4.56 4.48 2jvmA10 TYR 58 HB2 -0.13 -0.03 -0.37 -0.04 3.06 2.48 2jvmA10 TYR 58 HB3 -0.33 -0.08 -0.13 -0.04 2.98 2.41 2jvmA10 TYR 58 HD2 -0.18 -0.00 -0.14 -0.04 7.15 6.78 2jvmA10 TYR 58 HE2 -0.04 -0.00 -0.01 -0.04 6.85 6.76 2jvmA10 CYS 59 H 0.17 -0.05 -0.08 -0.55 8.50 8.00 2jvmA10 CYS 59 HA 0.22 0.23 0.77 -0.75 4.58 5.04 2jvmA10 CYS 59 HB2 0.42 0.05 -0.00 -0.04 2.97 3.40 2jvmA10 CYS 59 HB3 0.23 -0.14 0.22 -0.04 2.97 3.24 2jvmA10 ASP 60 H 0.11 -0.01 0.20 -0.55 8.40 8.16 2jvmA10 ASP 60 HA 0.05 0.13 0.41 -0.75 4.63 4.46 2jvmA10 ASP 60 HB2 0.04 0.33 0.06 -0.04 2.71 3.10 2jvmA10 ASP 60 HB3 0.03 -0.10 -0.13 -0.04 2.70 2.46 2jvmA10 ARG 61 H 0.05 -0.02 0.20 -0.55 8.46 8.13 2jvmA10 ARG 61 HA -0.10 0.08 0.41 -0.75 4.34 3.98 2jvmA10 ARG 61 HB2 0.01 -0.10 0.14 -0.04 1.90 1.91 2jvmA10 ARG 61 HB3 -0.53 0.14 -0.03 -0.04 1.80 1.34 2jvmA10 ARG 61 HG2 -0.11 0.12 0.09 -0.04 1.67 1.72 2jvmA10 ARG 61 HG3 -0.01 -0.09 0.14 -0.04 1.67 1.67 2jvmA10 ARG 61 HD2 0.08 0.07 0.10 -0.04 3.22 3.43 2jvmA10 ARG 61 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 2jvmA10 ARG 62 H -0.18 0.24 0.14 -0.55 8.46 8.11 2jvmA10 ARG 62 HA 0.01 0.19 1.11 -0.75 4.34 4.90 2jvmA10 ARG 62 HB2 -0.00 0.02 0.08 -0.04 1.90 1.95 2jvmA10 ARG 62 HB3 -0.06 0.07 0.07 -0.04 1.80 1.83 2jvmA10 ARG 62 HG2 0.05 -0.03 -0.24 -0.04 1.67 1.40 2jvmA10 ARG 62 HG3 0.15 0.06 -0.03 -0.04 1.67 1.82 2jvmA10 ARG 62 HD2 -0.07 0.02 -0.08 -0.04 3.22 3.05 2jvmA10 ARG 62 HD3 -0.14 -0.01 -0.12 -0.04 3.22 2.91 2jvmA10 TYR 63 H 0.18 0.66 0.36 -0.55 8.29 8.94 2jvmA10 TYR 63 HA 0.05 0.18 1.07 -0.75 4.56 5.11 2jvmA10 TYR 63 HB2 0.07 -0.04 0.02 -0.04 3.06 3.06 2jvmA10 TYR 63 HB3 0.05 0.04 -0.03 -0.04 2.98 3.00 2jvmA10 TYR 63 HD2 0.04 0.06 -0.13 -0.04 7.15 7.07 2jvmA10 TYR 63 HE2 0.03 -0.02 -0.10 -0.04 6.85 6.72 2jvmA10 ILE 64 H 0.17 0.71 0.30 -0.55 8.25 8.87 2jvmA10 ILE 64 HA 0.17 0.16 1.09 -0.75 4.18 4.85 2jvmA10 ILE 64 HB 0.11 -0.03 -0.07 -0.04 1.89 1.86 2jvmA10 ILE 64 HG12 0.17 0.03 -0.10 -0.04 1.49 1.55 2jvmA10 ILE 64 HG13 0.10 -0.12 -0.49 -0.04 1.21 0.65 2jvmA10 ILE 64 HG23 0.29 0.09 -0.19 -0.04 0.93 1.08 2jvmA10 ILE 64 HD13 0.11 0.02 -0.14 -0.04 0.88 0.82 2jvmA10 HIS 65 H 0.11 0.57 0.29 -0.55 8.41 8.83 2jvmA10 HIS 65 HA -0.18 0.17 0.63 -0.75 4.63 4.49 2jvmA10 HIS 65 HB2 -0.51 0.07 0.06 -0.04 3.26 2.84 2jvmA10 HIS 65 HB3 -0.38 0.02 0.15 -0.04 3.20 2.95 2jvmA10 HIS 65 HD2 -0.71 0.07 -0.47 -0.04 6.97 5.81 2jvmA10 HIS 65 HE1 -0.34 0.07 -0.02 -0.04 7.75 7.42 2jvmA10 GLU 66 H -0.85 0.63 0.35 -0.55 8.60 8.18 2jvmA10 GLU 66 HA -0.17 0.07 0.28 -0.75 4.29 3.71 2jvmA10 GLU 66 HB2 -0.20 0.02 0.02 -0.04 2.09 1.89 2jvmA10 GLU 66 HB3 -0.30 0.09 -0.01 -0.04 1.99 1.73 2jvmA10 GLU 66 HG2 -1.09 -0.03 0.13 -0.04 2.34 1.31 2jvmA10 GLU 66 HG3 -0.37 0.01 -0.13 -0.04 2.34 1.81 2jvmA10 SER 67 H -0.45 0.10 -0.33 -0.55 8.46 7.23 2jvmA10 SER 67 HA 0.01 0.09 0.37 -0.75 4.49 4.20 2jvmA10 SER 67 HB2 0.20 -0.00 0.06 -0.04 3.95 4.17 2jvmA10 SER 67 HB3 0.29 0.03 0.03 -0.04 3.93 4.24 2jvmA10 PHE 68 H 0.19 0.28 -0.23 -0.55 8.34 8.02 2jvmA10 PHE 68 HA 0.06 0.10 0.44 -0.75 4.62 4.47 2jvmA10 PHE 68 HB2 0.11 -0.07 0.13 -0.04 3.15 3.28 2jvmA10 PHE 68 HB3 0.07 0.09 0.05 -0.04 3.06 3.22 2jvmA10 PHE 68 HD2 0.09 -0.03 -0.06 -0.04 7.28 7.24 2jvmA10 PHE 68 HE2 0.04 -0.02 -0.01 -0.04 7.38 7.35 2jvmA10 PHE 68 HZ 0.08 -0.02 0.00 -0.04 7.32 7.34 2jvmA10 ALA 69 H 0.04 0.11 -0.50 -0.55 8.40 7.49 2jvmA10 ALA 69 HA -0.04 0.17 0.68 -0.75 4.34 4.40 2jvmA10 ALA 69 HB3 -0.00 -0.02 -0.06 -0.04 1.41 1.29 2jvmA10 ALA 70 H -0.04 0.69 0.12 -0.55 8.40 8.62 2jvmA10 ALA 70 HA -0.04 0.05 0.52 -0.75 4.34 4.12 2jvmA10 ALA 70 HB3 -0.03 -0.04 0.03 -0.04 1.41 1.33 2jvmA10 ALA 71 H -0.03 0.22 -0.22 -0.55 8.40 7.82 2jvmA10 ALA 71 HA -0.05 0.03 0.31 -0.75 4.34 3.88 2jvmA10 ALA 71 HB3 -0.08 0.06 -0.15 -0.04 1.41 1.19 2jvmA10 LYS 72 H 0.02 0.16 0.11 -0.55 8.42 8.16 2jvmA10 LYS 72 HA 0.02 0.19 0.92 -0.75 4.32 4.70 2jvmA10 LYS 72 HB2 0.05 -0.05 0.07 -0.04 1.87 1.90 2jvmA10 LYS 72 HB3 0.06 0.09 -0.06 -0.04 1.79 1.83 2jvmA10 LYS 72 HG2 0.02 -0.00 -0.20 -0.04 1.46 1.24 2jvmA10 LYS 72 HG3 0.04 -0.04 -0.03 -0.04 1.46 1.39 2jvmA10 LYS 72 HD2 0.04 0.01 0.05 -0.04 1.69 1.74 2jvmA10 LYS 72 HD3 0.02 0.12 0.09 -0.04 1.68 1.86 2jvmA10 LYS 72 HE2 0.02 -0.00 0.00 -0.04 2.99 2.96 2jvmA10 LYS 72 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 2jvmA10 LEU 73 H 0.03 0.14 0.09 -0.55 8.37 8.08 2jvmA10 LEU 73 HA 0.04 0.06 0.56 -0.75 4.35 4.24 2jvmA10 LEU 73 HB2 0.01 -0.02 0.07 -0.04 1.64 1.66 2jvmA10 LEU 73 HB3 0.02 0.06 0.03 -0.04 1.64 1.70 2jvmA10 LEU 73 HG -0.00 0.01 0.03 -0.04 1.64 1.65 2jvmA10 LEU 73 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 2jvmA10 LEU 73 HD23 0.00 0.01 -0.06 -0.04 0.89 0.80 2jvmA10 GLU 74 H 0.07 0.10 0.18 -0.55 8.60 8.40 2jvmA10 GLU 74 HA 0.14 0.09 0.48 -0.75 4.29 4.25 2jvmA10 GLU 74 HB2 0.08 -0.02 0.09 -0.04 2.09 2.20 2jvmA10 GLU 74 HB3 0.09 -0.02 0.00 -0.04 1.99 2.02 2jvmA10 GLU 74 HG2 0.09 0.02 -0.01 -0.04 2.34 2.40 2jvmA10 GLU 74 HG3 0.07 0.04 0.07 -0.04 2.34 2.49 2jvmA10 HIS 75 H 0.16 0.26 0.16 -0.55 8.41 8.44 2jvmA10 HIS 75 HA 0.08 0.02 0.22 -0.75 4.63 4.21 2jvmA10 HIS 75 HB2 0.07 -0.02 0.07 -0.04 3.26 3.35 2jvmA10 HIS 75 HB3 0.06 0.22 0.07 -0.04 3.20 3.51 2jvmA10 HIS 75 HD2 0.06 0.10 -0.12 -0.04 6.97 6.97 2jvmA10 HIS 75 HE1 0.11 -0.02 -0.08 -0.04 7.75 7.71 2jvmA10 HIS 76 H 0.19 0.15 0.08 -0.55 8.41 8.29 2jvmA10 HIS 76 HA -0.01 0.04 0.37 -0.75 4.63 4.29 2jvmA10 HIS 76 HB2 0.03 0.00 0.10 -0.04 3.26 3.36 2jvmA10 HIS 76 HB3 0.04 0.00 0.19 -0.04 3.20 3.38 2jvmA10 HIS 76 HD2 0.02 -0.02 -0.04 -0.04 6.97 6.88 2jvmA10 HIS 76 HE1 -0.02 0.08 -0.06 -0.04 7.75 7.71 2jvmA10 HIS 77 H 0.04 0.18 0.24 -0.55 8.41 8.33 2jvmA10 HIS 77 HA -0.15 0.09 0.61 -0.75 4.63 4.42 2jvmA10 HIS 77 HB2 -0.18 0.06 0.13 -0.04 3.26 3.23 2jvmA10 HIS 77 HB3 -0.06 -0.02 0.26 -0.04 3.20 3.33 2jvmA10 HIS 77 HD2 0.00 -0.01 0.03 -0.04 6.97 6.94 2jvmA10 HIS 77 HE1 0.01 -0.00 -0.03 -0.04 7.75 7.68 2jvmA10 HIS 78 H -0.23 0.48 0.22 -0.55 8.41 8.33 2jvmA10 HIS 78 HA -0.27 0.05 0.44 -0.75 4.63 4.10 2jvmA10 HIS 78 HB2 -0.53 0.15 -0.24 -0.04 3.26 2.59 2jvmA10 HIS 78 HB3 -0.70 0.01 -0.12 -0.04 3.20 2.35 2jvmA10 HIS 78 HD2 -0.06 0.02 0.07 -0.04 6.97 6.96 2jvmA10 HIS 78 HE1 0.04 -0.01 -0.09 -0.04 7.75 7.65 2jvmA10 HIS 79 H -0.45 0.18 0.07 -0.55 8.41 7.66 2jvmA10 HIS 79 HA -0.16 0.12 0.44 -0.75 4.63 4.27 2jvmA10 HIS 79 HB2 -0.19 -0.01 0.11 -0.04 3.26 3.13 2jvmA10 HIS 79 HB3 -0.25 0.02 0.14 -0.04 3.20 3.07 2jvmA10 HIS 79 HD2 -0.06 -0.00 0.07 -0.04 6.97 6.93 2jvmA10 HIS 79 HE1 -0.03 0.00 0.01 -0.04 7.75 7.69 2jvmA10 HIS 80 H -0.11 0.42 -1.09 -0.55 8.41 7.08 2jvmA10 HIS 80 HA -0.10 0.09 0.16 -0.75 4.63 4.03 2jvmA10 HIS 80 HB2 -0.14 0.25 -0.10 -0.04 3.26 3.23 2jvmA10 HIS 80 HB3 0.11 -0.04 -0.14 -0.04 3.20 3.09 2jvmA10 HIS 80 HD2 -0.07 0.04 0.06 -0.04 6.97 6.95 2jvmA10 HIS 80 HE1 0.03 -0.01 0.00 -0.04 7.75 7.73