============================================================================= 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 -0.232 11.954 0.927 -99.200 -91.000 TRP6 27 1.020 -0.677 12.591 -1.298 -99.200 -91.000 HIS 40 0.900 1.784 -7.369 -3.367 -99.200 -91.000 TRP 44 1.040 5.648 -0.534 5.016 -99.200 -91.000 TRP6 44 1.020 3.854 0.730 5.876 -99.200 -91.000 HIS 49 0.900 2.958 14.261 -0.322 -99.200 -91.000 PHE 53 1.000 -1.437 9.481 -11.337 -99.200 -91.000 TYR 58 0.840 5.722 -8.175 -6.369 -99.200 -91.000 TYR 63 0.840 -2.461 0.786 -3.743 -99.200 -91.000 HIS 65 0.900 -5.056 11.923 -0.485 -99.200 -91.000 PHE 68 1.000 -5.260 13.706 -9.309 -99.200 -91.000 HIS 75 0.900 -25.372 24.192 -10.534 -99.200 -91.000 HIS 76 0.900 -19.627 24.028 -16.527 -99.200 -91.000 HIS 77 0.900 -25.162 28.962 -15.087 -99.200 -91.000 HIS 78 0.900 -19.421 29.744 -21.797 -99.200 -91.000 HIS 79 0.900 -24.492 33.113 -24.207 -99.200 -91.000 HIS 80 0.900 -24.246 36.224 -17.362 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvmA14 MET 1 HA 0.00 -0.06 0.17 -0.75 4.52 3.88 2jvmA14 MET 1 HB2 0.00 -0.05 -0.03 -0.04 2.15 2.03 2jvmA14 MET 1 HB3 0.00 -0.00 0.03 -0.04 2.03 2.02 2jvmA14 MET 1 HG2 0.00 -0.00 -0.02 -0.04 2.63 2.57 2jvmA14 MET 1 HG3 0.00 0.00 0.03 -0.04 2.56 2.56 2jvmA14 MET 1 HE3 0.00 0.00 -0.02 -0.04 2.10 2.04 2jvmA14 ARG 2 H 0.00 0.14 -0.02 -0.55 8.46 8.02 2jvmA14 ARG 2 HA 0.00 0.11 0.58 -0.75 4.34 4.28 2jvmA14 ARG 2 HB2 0.00 0.14 -0.04 -0.04 1.90 1.96 2jvmA14 ARG 2 HB3 0.00 -0.05 0.02 -0.04 1.80 1.73 2jvmA14 ARG 2 HG2 0.00 -0.06 -0.24 -0.04 1.67 1.32 2jvmA14 ARG 2 HG3 0.00 0.05 -0.10 -0.04 1.67 1.58 2jvmA14 ARG 2 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 2jvmA14 ARG 2 HD3 0.00 -0.04 -0.06 -0.04 3.22 3.08 2jvmA14 ARG 3 H 0.00 0.22 0.07 -0.55 8.46 8.20 2jvmA14 ARG 3 HA 0.00 0.18 0.84 -0.75 4.34 4.61 2jvmA14 ARG 3 HB2 0.00 0.00 -0.00 -0.04 1.90 1.86 2jvmA14 ARG 3 HB3 0.00 -0.01 0.00 -0.04 1.80 1.75 2jvmA14 ARG 3 HG2 0.00 0.16 -0.16 -0.04 1.67 1.63 2jvmA14 ARG 3 HG3 0.00 -0.02 0.08 -0.04 1.67 1.69 2jvmA14 ARG 3 HD2 0.00 -0.02 -0.06 -0.04 3.22 3.10 2jvmA14 ARG 3 HD3 0.00 0.02 -0.03 -0.04 3.22 3.18 2jvmA14 GLN 4 H 0.00 0.11 0.08 -0.55 8.47 8.12 2jvmA14 GLN 4 HA 0.00 0.10 0.43 -0.75 4.36 4.14 2jvmA14 GLN 4 HB2 0.00 -0.04 0.16 -0.04 2.15 2.23 2jvmA14 GLN 4 HB3 0.00 0.08 0.02 -0.04 2.02 2.08 2jvmA14 GLN 4 HG2 0.00 0.04 0.03 -0.04 2.40 2.42 2jvmA14 GLN 4 HG3 0.00 -0.04 0.08 -0.04 2.39 2.39 2jvmA14 GLN 4 HE21 0.00 -0.02 0.05 -0.04 6.97 6.96 2jvmA14 GLN 4 HE22 0.00 -0.00 0.02 -0.04 7.69 7.67 2jvmA14 PRO 5 HA 0.00 0.09 0.52 -0.51 4.44 4.55 2jvmA14 PRO 5 HB2 0.00 -0.16 0.02 -0.04 2.28 2.11 2jvmA14 PRO 5 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 2jvmA14 PRO 5 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 2jvmA14 PRO 5 HG3 0.00 0.14 0.15 -0.04 2.03 2.27 2jvmA14 PRO 5 HD2 0.00 0.07 0.23 -0.04 3.68 3.93 2jvmA14 PRO 5 HD3 0.00 0.17 0.32 -0.04 3.65 4.10 2jvmA14 LYS 6 H 0.00 0.15 0.17 -0.55 8.42 8.19 2jvmA14 LYS 6 HA 0.00 0.25 0.75 -0.75 4.32 4.57 2jvmA14 LYS 6 HB2 0.00 -0.02 0.12 -0.04 1.87 1.94 2jvmA14 LYS 6 HB3 0.00 0.03 0.12 -0.04 1.79 1.89 2jvmA14 LYS 6 HG2 0.00 0.01 0.02 -0.04 1.46 1.45 2jvmA14 LYS 6 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 2jvmA14 LYS 6 HD2 0.00 0.04 -0.52 -0.04 1.69 1.17 2jvmA14 LYS 6 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.60 2jvmA14 LYS 6 HE2 0.00 0.05 -0.06 -0.04 2.99 2.94 2jvmA14 LYS 6 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 2jvmA14 THR 7 H 0.00 0.00 -0.22 -0.55 8.28 7.52 2jvmA14 THR 7 HA 0.00 0.01 0.23 -0.75 4.39 3.88 2jvmA14 THR 7 HB 0.00 0.19 0.09 -0.04 4.32 4.56 2jvmA14 THR 7 HG23 0.00 -0.01 0.09 -0.04 1.22 1.26 2jvmA14 ARG 8 H 0.00 0.00 -0.36 -0.55 8.46 7.55 2jvmA14 ARG 8 HA 0.00 0.18 1.00 -0.75 4.34 4.77 2jvmA14 ARG 8 HB2 0.00 -0.05 0.10 -0.04 1.90 1.91 2jvmA14 ARG 8 HB3 0.00 0.06 0.08 -0.04 1.80 1.90 2jvmA14 ARG 8 HG2 0.00 0.06 -0.12 -0.04 1.67 1.58 2jvmA14 ARG 8 HG3 0.00 0.24 -0.29 -0.04 1.67 1.59 2jvmA14 ARG 8 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 2jvmA14 ARG 8 HD3 0.00 -0.04 -0.01 -0.04 3.22 3.13 2jvmA14 GLN 9 H 0.00 0.23 -0.06 -0.55 8.47 8.10 2jvmA14 GLN 9 HA 0.00 0.24 0.85 -0.75 4.36 4.69 2jvmA14 GLN 9 HB2 0.00 -0.05 -0.01 -0.04 2.15 2.06 2jvmA14 GLN 9 HB3 0.00 0.02 -0.01 -0.04 2.02 1.99 2jvmA14 GLN 9 HG2 0.00 0.01 0.12 -0.04 2.40 2.48 2jvmA14 GLN 9 HG3 0.00 0.02 0.09 -0.04 2.39 2.46 2jvmA14 GLN 9 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 2jvmA14 GLN 9 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 2jvmA14 GLU 10 H 0.00 -0.04 -0.05 -0.55 8.60 7.96 2jvmA14 GLU 10 HA -0.00 0.08 0.55 -0.75 4.29 4.16 2jvmA14 GLU 10 HB2 0.00 -0.04 0.09 -0.04 2.09 2.09 2jvmA14 GLU 10 HB3 0.00 0.03 0.02 -0.04 1.99 2.00 2jvmA14 GLU 10 HG2 -0.00 0.01 -0.05 -0.04 2.34 2.26 2jvmA14 GLU 10 HG3 -0.00 0.14 -0.21 -0.04 2.34 2.23 2jvmA14 SER 11 H -0.00 0.11 0.08 -0.55 8.46 8.10 2jvmA14 SER 11 HA -0.00 0.07 0.50 -0.75 4.49 4.30 2jvmA14 SER 11 HB2 -0.00 0.01 0.11 -0.04 3.95 4.02 2jvmA14 SER 11 HB3 -0.00 -0.01 0.19 -0.04 3.93 4.07 2jvmA14 ALA 12 H 0.00 0.35 0.18 -0.55 8.40 8.38 2jvmA14 ALA 12 HA 0.00 0.00 0.27 -0.75 4.34 3.86 2jvmA14 ALA 12 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.38 2jvmA14 ARG 13 H -0.00 0.07 0.13 -0.55 8.46 8.10 2jvmA14 ARG 13 HA -0.00 0.17 0.85 -0.75 4.34 4.61 2jvmA14 ARG 13 HB2 -0.00 0.00 0.05 -0.04 1.90 1.91 2jvmA14 ARG 13 HB3 -0.00 0.01 0.12 -0.04 1.80 1.89 2jvmA14 ARG 13 HG2 -0.00 0.03 -0.00 -0.04 1.67 1.65 2jvmA14 ARG 13 HG3 -0.00 -0.05 -0.11 -0.04 1.67 1.47 2jvmA14 ARG 13 HD2 -0.00 0.01 0.02 -0.04 3.22 3.21 2jvmA14 ARG 13 HD3 -0.00 -0.00 -0.01 -0.04 3.22 3.17 2jvmA14 MET 14 H -0.00 0.08 0.12 -0.55 8.47 8.12 2jvmA14 MET 14 HA -0.00 0.13 0.57 -0.75 4.52 4.46 2jvmA14 MET 14 HB2 -0.00 0.03 -0.02 -0.04 2.15 2.11 2jvmA14 MET 14 HB3 -0.00 0.02 0.07 -0.04 2.03 2.08 2jvmA14 MET 14 HG2 -0.00 -0.04 0.12 -0.04 2.63 2.68 2jvmA14 MET 14 HG3 -0.00 -0.02 -0.07 -0.04 2.56 2.43 2jvmA14 MET 14 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.05 2jvmA14 SER 15 H -0.00 0.17 0.12 -0.55 8.46 8.20 2jvmA14 SER 15 HA -0.01 0.14 0.85 -0.75 4.49 4.72 2jvmA14 SER 15 HB2 -0.01 -0.03 0.21 -0.04 3.95 4.08 2jvmA14 SER 15 HB3 -0.01 0.08 0.04 -0.04 3.93 3.99 2jvmA14 ILE 16 H -0.01 0.19 0.10 -0.55 8.25 7.99 2jvmA14 ILE 16 HA -0.00 0.17 0.89 -0.75 4.18 4.48 2jvmA14 ILE 16 HB -0.01 0.00 -0.06 -0.04 1.89 1.79 2jvmA14 ILE 16 HG12 -0.00 -0.00 -0.04 -0.04 1.49 1.40 2jvmA14 ILE 16 HG13 -0.00 -0.03 -0.23 -0.04 1.21 0.90 2jvmA14 ILE 16 HG23 -0.00 -0.03 0.06 -0.04 0.93 0.92 2jvmA14 ILE 16 HD13 -0.00 0.01 0.01 -0.04 0.88 0.85 2jvmA14 GLU 17 H -0.00 0.05 0.12 -0.55 8.60 8.22 2jvmA14 GLU 17 HA -0.00 0.01 0.30 -0.75 4.29 3.84 2jvmA14 GLU 17 HB2 -0.01 0.20 -0.24 -0.04 2.09 2.00 2jvmA14 GLU 17 HB3 -0.01 -0.16 0.13 -0.04 1.99 1.91 2jvmA14 GLU 17 HG2 -0.01 -0.05 -0.06 -0.04 2.34 2.18 2jvmA14 GLU 17 HG3 -0.01 0.02 -0.05 -0.04 2.34 2.26 2jvmA14 ALA 18 H -0.01 0.10 0.02 -0.55 8.40 7.97 2jvmA14 ALA 18 HA -0.01 0.25 0.66 -0.75 4.34 4.49 2jvmA14 ALA 18 HB3 -0.00 0.00 0.02 -0.04 1.41 1.39 2jvmA14 PRO 19 HA -0.01 -0.03 0.37 -0.51 4.44 4.26 2jvmA14 PRO 19 HB2 -0.01 0.02 -0.10 -0.04 2.28 2.15 2jvmA14 PRO 19 HB3 -0.01 0.04 0.07 -0.04 2.02 2.07 2jvmA14 PRO 19 HG2 -0.01 0.02 0.05 -0.04 2.03 2.04 2jvmA14 PRO 19 HG3 -0.01 0.06 0.03 -0.04 2.03 2.06 2jvmA14 PRO 19 HD2 -0.01 0.14 0.10 -0.04 3.68 3.87 2jvmA14 PRO 19 HD3 -0.01 0.22 -0.05 -0.04 3.65 3.77 2jvmA14 GLU 20 H -0.01 0.10 0.15 -0.55 8.60 8.29 2jvmA14 GLU 20 HA 0.00 0.17 0.67 -0.75 4.29 4.38 2jvmA14 GLU 20 HB2 0.01 0.02 0.03 -0.04 2.09 2.10 2jvmA14 GLU 20 HB3 0.00 0.06 0.10 -0.04 1.99 2.11 2jvmA14 GLU 20 HG2 -0.01 -0.02 0.14 -0.04 2.34 2.41 2jvmA14 GLU 20 HG3 -0.01 -0.09 0.18 -0.04 2.34 2.39 2jvmA14 THR 21 H 0.01 0.30 0.19 -0.55 8.28 8.23 2jvmA14 THR 21 HA 0.02 0.17 1.05 -0.75 4.39 4.87 2jvmA14 THR 21 HB 0.01 -0.01 0.09 -0.04 4.32 4.38 2jvmA14 THR 21 HG23 0.03 -0.01 -0.23 -0.04 1.22 0.97 2jvmA14 VAL 22 H 0.12 0.86 0.33 -0.55 8.24 9.00 2jvmA14 VAL 22 HA 0.05 0.09 0.65 -0.75 4.13 4.16 2jvmA14 VAL 22 HB 0.43 -0.03 0.05 -0.04 2.12 2.53 2jvmA14 VAL 22 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 2jvmA14 VAL 22 HG23 0.14 0.01 -0.10 -0.04 0.95 0.97 2jvmA14 VAL 23 H 0.00 0.15 0.20 -0.55 8.24 8.04 2jvmA14 VAL 23 HA -0.03 0.28 0.76 -0.75 4.13 4.39 2jvmA14 VAL 23 HB -0.05 -0.04 0.15 -0.04 2.12 2.14 2jvmA14 VAL 23 HG13 -0.09 -0.00 -0.12 -0.04 0.97 0.72 2jvmA14 VAL 23 HG23 -0.01 0.03 -0.01 -0.04 0.95 0.92 2jvmA14 VAL 24 H -0.14 0.82 0.43 -0.55 8.24 8.80 2jvmA14 VAL 24 HA -0.18 0.18 0.94 -0.75 4.13 4.32 2jvmA14 VAL 24 HB -0.22 -0.18 0.08 -0.04 2.12 1.77 2jvmA14 VAL 24 HG13 -0.30 0.03 -0.24 -0.04 0.97 0.42 2jvmA14 VAL 24 HG23 -0.17 0.03 -0.22 -0.04 0.95 0.55 2jvmA14 SER 25 H -0.20 0.17 0.19 -0.55 8.46 8.07 2jvmA14 SER 25 HA -0.67 0.10 0.93 -0.75 4.49 4.10 2jvmA14 SER 25 HB2 -0.18 0.03 0.02 -0.04 3.95 3.78 2jvmA14 SER 25 HB3 -0.11 0.03 0.04 -0.04 3.93 3.84 2jvmA14 THR 26 H -0.18 -0.02 0.03 -0.55 8.28 7.57 2jvmA14 THR 26 HA -0.02 0.18 0.79 -0.75 4.39 4.59 2jvmA14 THR 26 HB -0.02 0.01 -0.17 -0.04 4.32 4.10 2jvmA14 THR 26 HG23 0.12 -0.01 -0.01 -0.04 1.22 1.29 2jvmA14 TRP 27 H 0.22 0.15 0.11 -0.55 7.97 7.89 2jvmA14 TRP 27 HA -0.00 0.15 0.60 -0.75 4.62 4.61 2jvmA14 TRP 27 HB2 -0.01 -0.04 0.13 -0.04 3.23 3.26 2jvmA14 TRP 27 HB3 -0.19 0.15 0.03 -0.04 3.23 3.18 2jvmA14 TRP 27 HD1 0.04 -0.01 0.06 -0.04 7.22 7.27 2jvmA14 TRP 27 HE1 -0.08 0.03 -0.01 -0.04 10.20 10.09 2jvmA14 TRP 27 HE3 -0.30 0.04 -0.22 -0.04 7.59 7.07 2jvmA14 TRP 27 HZ2 -0.39 0.01 -0.03 -0.04 7.44 6.99 2jvmA14 TRP 27 HZ3 -0.20 0.02 -0.15 -0.04 7.13 6.75 2jvmA14 TRP 27 HH2 -0.18 0.06 -0.01 -0.04 7.19 7.02 2jvmA14 LYS 28 H 0.28 0.05 0.04 -0.55 8.42 8.24 2jvmA14 LYS 28 HA 0.22 0.35 1.04 -0.75 4.32 5.18 2jvmA14 LYS 28 HB2 0.16 -0.06 0.20 -0.04 1.87 2.13 2jvmA14 LYS 28 HB3 0.19 0.08 0.05 -0.04 1.79 2.07 2jvmA14 LYS 28 HG2 0.13 0.06 0.01 -0.04 1.46 1.62 2jvmA14 LYS 28 HG3 0.17 -0.10 0.00 -0.04 1.46 1.49 2jvmA14 LYS 28 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 2jvmA14 LYS 28 HD3 -0.03 0.04 -0.02 -0.04 1.68 1.63 2jvmA14 LYS 28 HE2 0.03 0.02 -0.04 -0.04 2.99 2.96 2jvmA14 LYS 28 HE3 0.06 -0.03 -0.02 -0.04 2.99 2.96 2jvmA14 VAL 29 H 0.19 0.34 0.01 -0.55 8.24 8.23 2jvmA14 VAL 29 HA 0.07 0.13 0.71 -0.75 4.13 4.29 2jvmA14 VAL 29 HB -0.25 0.05 -0.17 -0.04 2.12 1.70 2jvmA14 VAL 29 HG13 -0.14 -0.00 -0.32 -0.04 0.97 0.47 2jvmA14 VAL 29 HG23 -0.07 -0.00 -0.15 -0.04 0.95 0.69 2jvmA14 ALA 30 H -0.26 0.15 0.10 -0.55 8.40 7.85 2jvmA14 ALA 30 HA -0.84 0.27 1.00 -0.75 4.34 4.01 2jvmA14 ALA 30 HB3 -1.08 0.00 0.09 -0.04 1.41 0.38 2jvmA14 CYS 31 H -0.18 0.56 0.26 -0.55 8.50 8.59 2jvmA14 CYS 31 HA 0.03 0.08 0.40 -0.75 4.58 4.33 2jvmA14 CYS 31 HB2 0.20 0.01 -0.02 -0.04 2.97 3.11 2jvmA14 CYS 31 HB3 0.16 -0.02 -0.02 -0.04 2.97 3.05 2jvmA14 ASP 32 H -0.00 0.10 -0.12 -0.55 8.40 7.83 2jvmA14 ASP 32 HA -0.24 0.16 0.65 -0.75 4.63 4.45 2jvmA14 ASP 32 HB2 -0.15 0.15 -0.53 -0.04 2.71 2.14 2jvmA14 ASP 32 HB3 -0.11 -0.02 0.03 -0.04 2.70 2.56 2jvmA14 GLY 33 H -0.87 0.27 0.14 -0.55 8.43 7.42 2jvmA14 GLY 33 HA2 -0.18 -0.03 0.44 -0.51 4.01 3.73 2jvmA14 GLY 33 HA3 -0.31 -0.20 0.47 -0.51 4.01 3.46 2jvmA14 GLY 34 H -0.14 0.20 -0.21 -0.55 8.43 7.73 2jvmA14 GLY 34 HA2 -0.05 0.04 0.27 -0.51 4.01 3.76 2jvmA14 GLY 34 HA3 -0.05 0.01 0.38 -0.51 4.01 3.84 2jvmA14 GLU 35 H -0.03 0.09 0.12 -0.55 8.60 8.24 2jvmA14 GLU 35 HA -0.04 0.12 0.57 -0.75 4.29 4.18 2jvmA14 GLU 35 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.10 2jvmA14 GLU 35 HB3 -0.02 -0.00 0.06 -0.04 1.99 1.98 2jvmA14 GLU 35 HG2 -0.03 0.04 0.01 -0.04 2.34 2.32 2jvmA14 GLU 35 HG3 -0.03 -0.02 0.06 -0.04 2.34 2.31 2jvmA14 GLY 36 H -0.02 0.13 0.17 -0.55 8.43 8.16 2jvmA14 GLY 36 HA2 -0.01 0.05 0.34 -0.51 4.01 3.87 2jvmA14 GLY 36 HA3 -0.01 -0.01 0.40 -0.51 4.01 3.88 2jvmA14 ALA 37 H -0.01 0.13 0.15 -0.55 8.40 8.13 2jvmA14 ALA 37 HA -0.00 0.21 0.63 -0.75 4.34 4.42 2jvmA14 ALA 37 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 2jvmA14 LEU 38 H -0.02 0.35 -0.51 -0.55 8.37 7.65 2jvmA14 LEU 38 HA -0.00 0.12 0.78 -0.75 4.35 4.50 2jvmA14 LEU 38 HB2 -0.02 0.07 -0.01 -0.04 1.64 1.64 2jvmA14 LEU 38 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.52 2jvmA14 LEU 38 HG -0.01 -0.06 -0.05 -0.04 1.64 1.47 2jvmA14 LEU 38 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 2jvmA14 LEU 38 HD23 -0.00 0.02 -0.05 -0.04 0.89 0.81 2jvmA14 GLY 39 H 0.01 0.18 0.06 -0.55 8.43 8.14 2jvmA14 GLY 39 HA2 0.02 0.01 0.27 -0.51 4.01 3.81 2jvmA14 GLY 39 HA3 -0.09 -0.04 0.65 -0.51 4.01 4.02 2jvmA14 HIS 40 H -0.30 0.08 0.24 -0.55 8.41 7.88 2jvmA14 HIS 40 HA 0.07 0.20 0.64 -0.75 4.63 4.79 2jvmA14 HIS 40 HB2 0.08 0.08 0.06 -0.04 3.26 3.45 2jvmA14 HIS 40 HB3 0.30 0.05 -0.19 -0.04 3.20 3.31 2jvmA14 HIS 40 HD2 0.18 0.02 -0.14 -0.04 6.97 6.99 2jvmA14 HIS 40 HE1 -0.05 -0.06 -0.24 -0.04 7.75 7.37 2jvmA14 PRO 41 HA -0.00 0.06 0.42 -0.51 4.44 4.41 2jvmA14 PRO 41 HB2 -0.01 0.05 -0.09 -0.04 2.28 2.19 2jvmA14 PRO 41 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 2jvmA14 PRO 41 HG2 0.03 0.04 0.04 -0.04 2.03 2.10 2jvmA14 PRO 41 HG3 0.04 0.05 0.05 -0.04 2.03 2.13 2jvmA14 PRO 41 HD2 0.10 0.09 0.15 -0.04 3.68 3.98 2jvmA14 PRO 41 HD3 0.12 0.16 0.14 -0.04 3.65 4.03 2jvmA14 ARG 42 H -0.04 0.07 0.17 -0.55 8.46 8.10 2jvmA14 ARG 42 HA -0.09 0.30 0.51 -0.75 4.34 4.31 2jvmA14 ARG 42 HB2 -0.11 -0.04 0.17 -0.04 1.90 1.88 2jvmA14 ARG 42 HB3 -0.12 -0.07 0.14 -0.04 1.80 1.72 2jvmA14 ARG 42 HG2 -0.43 -0.06 -0.16 -0.04 1.67 0.98 2jvmA14 ARG 42 HG3 -0.25 0.32 -0.02 -0.04 1.67 1.68 2jvmA14 ARG 42 HD2 -0.17 -0.05 -0.02 -0.04 3.22 2.94 2jvmA14 ARG 42 HD3 -0.28 -0.01 -0.04 -0.04 3.22 2.84 2jvmA14 VAL 43 H -0.09 0.38 0.25 -0.55 8.24 8.23 2jvmA14 VAL 43 HA -0.05 0.18 0.89 -0.75 4.13 4.39 2jvmA14 VAL 43 HB -0.05 -0.09 -0.07 -0.04 2.12 1.87 2jvmA14 VAL 43 HG13 -0.03 0.03 0.02 -0.04 0.97 0.95 2jvmA14 VAL 43 HG23 -0.18 0.07 -0.20 -0.04 0.95 0.60 2jvmA14 TRP 44 H 0.19 0.18 0.15 -0.55 7.97 7.95 2jvmA14 TRP 44 HA 0.03 0.25 1.07 -0.75 4.62 5.21 2jvmA14 TRP 44 HB2 0.01 -0.03 0.13 -0.04 3.23 3.30 2jvmA14 TRP 44 HB3 0.02 0.05 -0.05 -0.04 3.23 3.21 2jvmA14 TRP 44 HD1 0.00 0.00 -0.05 -0.04 7.22 7.13 2jvmA14 TRP 44 HE1 0.00 0.01 -0.07 -0.04 10.20 10.10 2jvmA14 TRP 44 HE3 0.02 0.08 -0.36 -0.04 7.59 7.29 2jvmA14 TRP 44 HZ2 0.00 -0.00 -0.05 -0.04 7.44 7.35 2jvmA14 TRP 44 HZ3 0.01 0.13 -0.16 -0.04 7.13 7.07 2jvmA14 TRP 44 HH2 0.00 -0.01 -0.03 -0.04 7.19 7.11 2jvmA14 LEU 45 H 0.23 0.81 0.35 -0.55 8.37 9.22 2jvmA14 LEU 45 HA 0.15 0.21 0.93 -0.75 4.35 4.88 2jvmA14 LEU 45 HB2 0.18 0.00 0.02 -0.04 1.64 1.80 2jvmA14 LEU 45 HB3 0.16 -0.02 0.03 -0.04 1.64 1.77 2jvmA14 LEU 45 HG 0.12 -0.04 -0.29 -0.04 1.64 1.39 2jvmA14 LEU 45 HD13 0.23 -0.01 -0.11 -0.04 0.93 1.01 2jvmA14 LEU 45 HD23 0.07 0.05 -0.07 -0.04 0.89 0.90 2jvmA14 SER 46 H 0.12 0.21 0.07 -0.55 8.46 8.32 2jvmA14 SER 46 HA 0.17 0.20 0.79 -0.75 4.49 4.90 2jvmA14 SER 46 HB2 0.08 -0.01 0.04 -0.04 3.95 4.02 2jvmA14 SER 46 HB3 0.10 0.01 -0.08 -0.04 3.93 3.92 2jvmA14 ILE 47 H 0.21 0.71 0.12 -0.55 8.25 8.74 2jvmA14 ILE 47 HA 0.10 0.12 0.51 -0.75 4.18 4.16 2jvmA14 ILE 47 HB 0.46 -0.09 0.06 -0.04 1.89 2.27 2jvmA14 ILE 47 HG12 0.15 -0.03 -0.14 -0.04 1.49 1.42 2jvmA14 ILE 47 HG13 0.14 0.19 0.04 -0.04 1.21 1.54 2jvmA14 ILE 47 HG23 0.17 0.04 -0.38 -0.04 0.93 0.72 2jvmA14 ILE 47 HD13 -0.01 0.01 -0.19 -0.04 0.88 0.65 2jvmA14 PRO 48 HA -0.02 0.07 0.52 -0.51 4.44 4.50 2jvmA14 PRO 48 HB2 -0.10 -0.15 0.14 -0.04 2.28 2.13 2jvmA14 PRO 48 HB3 -0.05 0.05 0.15 -0.04 2.02 2.13 2jvmA14 PRO 48 HG2 -0.12 0.08 0.18 -0.04 2.03 2.13 2jvmA14 PRO 48 HG3 -0.03 0.10 0.15 -0.04 2.03 2.20 2jvmA14 PRO 48 HD2 -0.07 0.22 0.25 -0.04 3.68 4.04 2jvmA14 PRO 48 HD3 0.01 0.29 0.37 -0.04 3.65 4.28 2jvmA14 HIS 49 H -0.03 0.19 0.20 -0.55 8.41 8.23 2jvmA14 HIS 49 HA -0.73 0.14 0.39 -0.75 4.63 3.67 2jvmA14 HIS 49 HB2 -0.35 -0.01 0.08 -0.04 3.26 2.94 2jvmA14 HIS 49 HB3 -0.52 0.05 0.07 -0.04 3.20 2.76 2jvmA14 HIS 49 HD2 -0.37 -0.03 0.08 -0.04 6.97 6.61 2jvmA14 HIS 49 HE1 -1.04 -0.02 0.01 -0.04 7.75 6.65 2jvmA14 GLU 50 H -0.04 -0.02 -0.21 -0.55 8.60 7.78 2jvmA14 GLU 50 HA 0.02 0.20 0.61 -0.75 4.29 4.36 2jvmA14 GLU 50 HB2 -0.00 0.07 0.06 -0.04 2.09 2.17 2jvmA14 GLU 50 HB3 -0.02 0.00 0.05 -0.04 1.99 1.98 2jvmA14 GLU 50 HG2 -0.05 -0.01 -0.06 -0.04 2.34 2.18 2jvmA14 GLU 50 HG3 -0.03 0.05 -0.02 -0.04 2.34 2.30 2jvmA14 THR 51 H -0.06 0.01 -0.40 -0.55 8.28 7.28 2jvmA14 THR 51 HA -0.08 0.23 0.85 -0.75 4.39 4.64 2jvmA14 THR 51 HB -1.00 0.03 0.08 -0.04 4.32 3.38 2jvmA14 THR 51 HG23 -0.23 -0.02 -0.02 -0.04 1.22 0.92 2jvmA14 GLY 52 H 0.01 0.46 0.13 -0.55 8.43 8.49 2jvmA14 GLY 52 HA2 0.31 -0.01 0.31 -0.51 4.01 4.11 2jvmA14 GLY 52 HA3 -0.20 0.21 0.78 -0.51 4.01 4.29 2jvmA14 PHE 53 H -0.34 0.13 -0.08 -0.55 8.34 7.50 2jvmA14 PHE 53 HA -0.03 0.15 0.85 -0.75 4.62 4.83 2jvmA14 PHE 53 HB2 -0.05 0.08 0.07 -0.04 3.15 3.21 2jvmA14 PHE 53 HB3 -0.20 0.02 -0.17 -0.04 3.06 2.67 2jvmA14 PHE 53 HD2 -0.35 0.04 -0.31 -0.04 7.28 6.63 2jvmA14 PHE 53 HE2 -0.07 0.03 -0.06 -0.04 7.38 7.24 2jvmA14 PHE 53 HZ -0.01 0.00 -0.04 -0.04 7.32 7.23 2jvmA14 VAL 54 H 0.19 0.85 0.37 -0.55 8.24 9.10 2jvmA14 VAL 54 HA -0.08 0.10 0.70 -0.75 4.13 4.10 2jvmA14 VAL 54 HB 0.03 0.01 -0.10 -0.04 2.12 2.01 2jvmA14 VAL 54 HG13 0.16 -0.01 -0.13 -0.04 0.97 0.95 2jvmA14 VAL 54 HG23 0.02 0.04 -0.00 -0.04 0.95 0.97 2jvmA14 GLU 55 H 0.03 0.17 0.15 -0.55 8.60 8.40 2jvmA14 GLU 55 HA 0.00 0.12 0.96 -0.75 4.29 4.62 2jvmA14 GLU 55 HB2 0.03 -0.02 0.08 -0.04 2.09 2.15 2jvmA14 GLU 55 HB3 0.02 0.12 0.01 -0.04 1.99 2.09 2jvmA14 GLU 55 HG2 0.09 0.04 -0.06 -0.04 2.34 2.37 2jvmA14 GLU 55 HG3 0.16 -0.07 -0.08 -0.04 2.34 2.31 2jvmA14 CYS 56 H -0.09 0.27 0.12 -0.55 8.50 8.26 2jvmA14 CYS 56 HA -0.01 0.03 0.58 -0.75 4.58 4.42 2jvmA14 CYS 56 HB2 -0.22 0.09 0.10 -0.04 2.97 2.90 2jvmA14 CYS 56 HB3 -0.08 0.30 0.10 -0.04 2.97 3.25 2jvmA14 GLY 57 H 0.02 0.14 0.12 -0.55 8.43 8.17 2jvmA14 GLY 57 HA2 0.01 0.23 0.73 -0.51 4.01 4.47 2jvmA14 GLY 57 HA3 0.03 0.02 0.39 -0.51 4.01 3.94 2jvmA14 TYR 58 H 0.04 0.21 -0.65 -0.55 8.29 7.34 2jvmA14 TYR 58 HA -0.08 0.16 0.60 -0.75 4.56 4.49 2jvmA14 TYR 58 HB2 -0.17 -0.01 -0.32 -0.04 3.06 2.51 2jvmA14 TYR 58 HB3 -0.37 -0.10 -0.02 -0.04 2.98 2.46 2jvmA14 TYR 58 HD2 -0.26 0.02 -0.07 -0.04 7.15 6.79 2jvmA14 TYR 58 HE2 -0.02 0.00 -0.01 -0.04 6.85 6.78 2jvmA14 CYS 59 H 0.08 0.02 0.06 -0.55 8.50 8.11 2jvmA14 CYS 59 HA 0.08 0.25 0.85 -0.75 4.58 5.00 2jvmA14 CYS 59 HB2 0.40 0.02 0.04 -0.04 2.97 3.39 2jvmA14 CYS 59 HB3 0.13 0.04 0.07 -0.04 2.97 3.17 2jvmA14 ASP 60 H 0.01 0.14 0.17 -0.55 8.40 8.17 2jvmA14 ASP 60 HA -0.03 0.25 0.65 -0.75 4.63 4.75 2jvmA14 ASP 60 HB2 -0.01 0.02 0.06 -0.04 2.71 2.74 2jvmA14 ASP 60 HB3 -0.01 -0.02 0.06 -0.04 2.70 2.69 2jvmA14 ARG 61 H -0.04 -0.10 -0.12 -0.55 8.46 7.65 2jvmA14 ARG 61 HA -0.07 0.23 0.62 -0.75 4.34 4.37 2jvmA14 ARG 61 HB2 -0.13 -0.11 0.08 -0.04 1.90 1.69 2jvmA14 ARG 61 HB3 -0.11 0.07 -0.03 -0.04 1.80 1.69 2jvmA14 ARG 61 HG2 0.00 0.08 0.08 -0.04 1.67 1.78 2jvmA14 ARG 61 HG3 -0.00 -0.12 0.10 -0.04 1.67 1.60 2jvmA14 ARG 61 HD2 0.05 -0.06 0.01 -0.04 3.22 3.18 2jvmA14 ARG 61 HD3 0.10 0.02 -0.02 -0.04 3.22 3.28 2jvmA14 ARG 62 H -0.08 0.48 0.42 -0.55 8.46 8.72 2jvmA14 ARG 62 HA -0.17 0.09 0.96 -0.75 4.34 4.47 2jvmA14 ARG 62 HB2 -0.03 0.07 0.07 -0.04 1.90 1.97 2jvmA14 ARG 62 HB3 -0.01 -0.06 0.09 -0.04 1.80 1.78 2jvmA14 ARG 62 HG2 0.08 0.05 -0.13 -0.04 1.67 1.63 2jvmA14 ARG 62 HG3 0.05 -0.03 0.02 -0.04 1.67 1.66 2jvmA14 ARG 62 HD2 -0.02 -0.01 -0.12 -0.04 3.22 3.03 2jvmA14 ARG 62 HD3 0.05 -0.02 -0.12 -0.04 3.22 3.08 2jvmA14 TYR 63 H 0.01 0.63 0.35 -0.55 8.29 8.72 2jvmA14 TYR 63 HA 0.01 0.31 1.05 -0.75 4.56 5.18 2jvmA14 TYR 63 HB2 0.03 -0.03 0.09 -0.04 3.06 3.11 2jvmA14 TYR 63 HB3 -0.00 0.02 -0.05 -0.04 2.98 2.90 2jvmA14 TYR 63 HD2 0.01 0.07 -0.14 -0.04 7.15 7.05 2jvmA14 TYR 63 HE2 0.01 -0.03 -0.14 -0.04 6.85 6.64 2jvmA14 ILE 64 H 0.12 0.71 0.33 -0.55 8.25 8.86 2jvmA14 ILE 64 HA 0.11 0.15 1.02 -0.75 4.18 4.72 2jvmA14 ILE 64 HB 0.09 -0.03 -0.18 -0.04 1.89 1.73 2jvmA14 ILE 64 HG12 0.16 0.15 -0.09 -0.04 1.49 1.67 2jvmA14 ILE 64 HG13 0.08 0.06 0.01 -0.04 1.21 1.32 2jvmA14 ILE 64 HG23 0.05 0.01 -0.21 -0.04 0.93 0.74 2jvmA14 ILE 64 HD13 0.27 -0.01 -0.15 -0.04 0.88 0.95 2jvmA14 HIS 65 H 0.03 0.74 0.32 -0.55 8.41 8.96 2jvmA14 HIS 65 HA -0.27 0.30 0.73 -0.75 4.63 4.63 2jvmA14 HIS 65 HB2 -0.86 0.04 0.02 -0.04 3.26 2.42 2jvmA14 HIS 65 HB3 -0.29 -0.02 0.15 -0.04 3.20 2.99 2jvmA14 HIS 65 HD2 -1.26 -0.02 -0.49 -0.04 6.97 5.16 2jvmA14 HIS 65 HE1 -0.04 0.04 0.03 -0.04 7.75 7.74 2jvmA14 GLU 66 H -0.72 0.59 0.35 -0.55 8.60 8.28 2jvmA14 GLU 66 HA -0.08 0.09 0.25 -0.75 4.29 3.80 2jvmA14 GLU 66 HB2 -0.11 0.03 0.02 -0.04 2.09 1.99 2jvmA14 GLU 66 HB3 -0.22 0.04 0.01 -0.04 1.99 1.78 2jvmA14 GLU 66 HG2 -0.66 0.01 0.15 -0.04 2.34 1.81 2jvmA14 GLU 66 HG3 -0.16 0.02 -0.10 -0.04 2.34 2.06 2jvmA14 SER 67 H 0.25 0.09 -0.31 -0.55 8.46 7.95 2jvmA14 SER 67 HA 0.11 0.11 0.32 -0.75 4.49 4.27 2jvmA14 SER 67 HB2 0.19 0.05 0.04 -0.04 3.95 4.19 2jvmA14 SER 67 HB3 0.33 -0.01 0.06 -0.04 3.93 4.27 2jvmA14 PHE 68 H 0.31 0.35 -0.35 -0.55 8.34 8.10 2jvmA14 PHE 68 HA 0.10 0.09 0.39 -0.75 4.62 4.44 2jvmA14 PHE 68 HB2 0.15 -0.07 0.14 -0.04 3.15 3.33 2jvmA14 PHE 68 HB3 0.09 0.10 0.04 -0.04 3.06 3.25 2jvmA14 PHE 68 HD2 0.10 -0.04 -0.06 -0.04 7.28 7.24 2jvmA14 PHE 68 HE2 0.05 -0.02 -0.00 -0.04 7.38 7.37 2jvmA14 PHE 68 HZ 0.12 -0.04 0.03 -0.04 7.32 7.39 2jvmA14 ALA 69 H 0.12 0.26 -0.40 -0.55 8.40 7.83 2jvmA14 ALA 69 HA -0.03 0.19 0.74 -0.75 4.34 4.49 2jvmA14 ALA 69 HB3 0.04 0.00 0.03 -0.04 1.41 1.44 2jvmA14 ALA 70 H 0.01 0.23 -0.49 -0.55 8.40 7.60 2jvmA14 ALA 70 HA -0.01 0.16 0.68 -0.75 4.34 4.41 2jvmA14 ALA 70 HB3 0.01 0.01 0.08 -0.04 1.41 1.48 2jvmA14 ALA 71 H -0.07 0.14 -0.46 -0.55 8.40 7.47 2jvmA14 ALA 71 HA -0.04 0.09 0.70 -0.75 4.34 4.35 2jvmA14 ALA 71 HB3 -0.10 0.02 0.05 -0.04 1.41 1.33 2jvmA14 LYS 72 H -0.03 0.33 0.19 -0.55 8.42 8.35 2jvmA14 LYS 72 HA -0.05 0.05 0.51 -0.75 4.32 4.07 2jvmA14 LYS 72 HB2 -0.04 0.10 -0.27 -0.04 1.87 1.62 2jvmA14 LYS 72 HB3 -0.03 0.01 -0.09 -0.04 1.79 1.63 2jvmA14 LYS 72 HG2 -0.03 0.23 -0.02 -0.04 1.46 1.60 2jvmA14 LYS 72 HG3 -0.04 -0.07 0.10 -0.04 1.46 1.41 2jvmA14 LYS 72 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.57 2jvmA14 LYS 72 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.58 2jvmA14 LYS 72 HE2 -0.03 0.05 -0.08 -0.04 2.99 2.89 2jvmA14 LYS 72 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2jvmA14 LEU 73 H -0.04 0.10 0.08 -0.55 8.37 7.97 2jvmA14 LEU 73 HA -0.02 0.13 0.56 -0.75 4.35 4.27 2jvmA14 LEU 73 HB2 -0.01 0.03 -0.08 -0.04 1.64 1.53 2jvmA14 LEU 73 HB3 0.01 -0.07 0.01 -0.04 1.64 1.55 2jvmA14 LEU 73 HG -0.06 -0.01 -0.06 -0.04 1.64 1.47 2jvmA14 LEU 73 HD13 -0.08 0.01 -0.06 -0.04 0.93 0.76 2jvmA14 LEU 73 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.78 2jvmA14 GLU 74 H -0.01 0.08 0.11 -0.55 8.60 8.24 2jvmA14 GLU 74 HA -0.15 0.19 0.71 -0.75 4.29 4.29 2jvmA14 GLU 74 HB2 -0.03 -0.12 0.26 -0.04 2.09 2.16 2jvmA14 GLU 74 HB3 -0.16 0.02 0.07 -0.04 1.99 1.88 2jvmA14 GLU 74 HG2 -0.06 0.05 0.01 -0.04 2.34 2.31 2jvmA14 GLU 74 HG3 -0.03 -0.02 0.06 -0.04 2.34 2.31 2jvmA14 HIS 75 H 0.03 0.18 0.20 -0.55 8.41 8.28 2jvmA14 HIS 75 HA -0.01 0.20 0.63 -0.75 4.63 4.70 2jvmA14 HIS 75 HB2 0.04 -0.03 0.01 -0.04 3.26 3.24 2jvmA14 HIS 75 HB3 -0.16 -0.01 -0.02 -0.04 3.20 2.96 2jvmA14 HIS 75 HD2 -0.05 0.02 0.10 -0.04 6.97 6.99 2jvmA14 HIS 75 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.68 2jvmA14 HIS 76 H -0.24 0.23 0.02 -0.55 8.41 7.88 2jvmA14 HIS 76 HA 0.01 0.18 0.97 -0.75 4.63 5.04 2jvmA14 HIS 76 HB2 0.00 0.05 -0.02 -0.04 3.26 3.25 2jvmA14 HIS 76 HB3 -0.00 0.02 -0.13 -0.04 3.20 3.04 2jvmA14 HIS 76 HD2 -0.01 -0.01 -0.12 -0.04 6.97 6.78 2jvmA14 HIS 76 HE1 -0.01 0.01 0.01 -0.04 7.75 7.72 2jvmA14 HIS 77 H 0.11 0.21 0.07 -0.55 8.41 8.25 2jvmA14 HIS 77 HA -0.04 0.16 0.95 -0.75 4.63 4.96 2jvmA14 HIS 77 HB2 -0.07 0.02 0.04 -0.04 3.26 3.21 2jvmA14 HIS 77 HB3 -0.18 0.02 0.03 -0.04 3.20 3.03 2jvmA14 HIS 77 HD2 -0.01 0.01 -0.10 -0.04 6.97 6.84 2jvmA14 HIS 77 HE1 -0.14 0.02 -0.02 -0.04 7.75 7.57 2jvmA14 HIS 78 H 0.02 0.08 0.19 -0.55 8.41 8.15 2jvmA14 HIS 78 HA 0.02 0.19 0.58 -0.75 4.63 4.66 2jvmA14 HIS 78 HB2 0.06 0.01 0.14 -0.04 3.26 3.44 2jvmA14 HIS 78 HB3 0.06 0.05 -0.18 -0.04 3.20 3.09 2jvmA14 HIS 78 HD2 0.05 0.03 -0.06 -0.04 6.97 6.95 2jvmA14 HIS 78 HE1 0.02 0.00 -0.04 -0.04 7.75 7.68 2jvmA14 HIS 79 H -0.15 -0.01 0.16 -0.55 8.41 7.87 2jvmA14 HIS 79 HA -0.13 0.19 0.82 -0.75 4.63 4.75 2jvmA14 HIS 79 HB2 -0.53 0.03 -0.13 -0.04 3.26 2.60 2jvmA14 HIS 79 HB3 -0.23 -0.01 0.08 -0.04 3.20 3.00 2jvmA14 HIS 79 HD2 -0.06 0.06 0.05 -0.04 6.97 6.98 2jvmA14 HIS 79 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.68 2jvmA14 HIS 80 H -0.28 0.23 0.01 -0.55 8.41 7.82 2jvmA14 HIS 80 HA -0.10 0.23 0.65 -0.75 4.63 4.65 2jvmA14 HIS 80 HB2 -0.15 0.02 0.06 -0.04 3.26 3.16 2jvmA14 HIS 80 HB3 -0.10 0.04 0.05 -0.04 3.20 3.14 2jvmA14 HIS 80 HD2 -0.09 0.02 -0.05 -0.04 6.97 6.80 2jvmA14 HIS 80 HE1 -0.01 0.04 -0.12 -0.04 7.75 7.62