============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 7 0.840 -13.169 -14.640 -1.515 -99.200 -91.000 TYR 12 0.840 -2.719 -6.896 3.598 -99.200 -91.000 TRP 27 1.040 7.894 5.956 -1.116 -99.200 -91.000 TRP6 27 1.020 6.574 6.808 -2.877 -99.200 -91.000 TYR 28 0.840 1.910 5.568 4.676 -99.200 -91.000 HIS 34 0.900 -8.405 -13.515 -1.435 -99.200 -91.000 HIS 44 0.900 -1.561 5.402 -4.293 -99.200 -91.000 TYR 57 0.840 -8.347 -5.799 -3.697 -99.200 -91.000 HIS 66 0.900 -9.525 -10.378 -14.476 -99.200 -91.000 HIS 67 0.900 -3.185 -15.002 -14.401 -99.200 -91.000 HIS 68 0.900 -1.358 -7.314 -12.532 -99.200 -91.000 HIS 69 0.900 6.059 -9.381 -13.979 -99.200 -91.000 HIS 70 0.900 3.189 -10.674 -7.728 -99.200 -91.000 HIS 71 0.900 7.794 -2.783 -11.409 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvtA14 MET 1 HA -0.00 -0.01 0.18 -0.75 4.52 3.93 2kvtA14 MET 1 HB2 -0.00 -0.04 0.08 -0.04 2.15 2.15 2kvtA14 MET 1 HB3 -0.00 0.02 -0.07 -0.04 2.03 1.94 2kvtA14 MET 1 HG2 -0.00 0.00 0.02 -0.04 2.63 2.61 2kvtA14 MET 1 HG3 -0.00 -0.02 0.03 -0.04 2.56 2.52 2kvtA14 MET 1 HE3 -0.00 -0.01 0.00 -0.04 2.10 2.05 2kvtA14 PRO 2 HA 0.00 0.02 0.41 -0.51 4.44 4.36 2kvtA14 PRO 2 HB2 0.00 -0.01 0.14 -0.04 2.28 2.37 2kvtA14 PRO 2 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 2kvtA14 PRO 2 HG2 0.00 -0.01 0.08 -0.04 2.03 2.06 2kvtA14 PRO 2 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2kvtA14 PRO 2 HD2 0.00 0.05 0.13 -0.04 3.68 3.82 2kvtA14 PRO 2 HD3 0.00 0.16 0.15 -0.04 3.65 3.92 2kvtA14 THR 3 H 0.00 0.16 0.29 -0.55 8.28 8.18 2kvtA14 THR 3 HA -0.00 0.09 0.67 -0.75 4.39 4.39 2kvtA14 THR 3 HB -0.00 -0.03 0.00 -0.04 4.32 4.25 2kvtA14 THR 3 HG23 -0.00 0.06 0.02 -0.04 1.22 1.26 2kvtA14 LYS 4 H -0.00 0.16 0.06 -0.55 8.42 8.09 2kvtA14 LYS 4 HA 0.00 0.18 0.77 -0.75 4.32 4.53 2kvtA14 LYS 4 HB2 0.01 0.03 -0.03 -0.04 1.87 1.84 2kvtA14 LYS 4 HB3 0.01 0.04 -0.21 -0.04 1.79 1.58 2kvtA14 LYS 4 HG2 0.00 -0.02 0.13 -0.04 1.46 1.53 2kvtA14 LYS 4 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.36 2kvtA14 LYS 4 HD2 0.00 0.06 -0.16 -0.04 1.69 1.55 2kvtA14 LYS 4 HD3 0.00 -0.12 0.07 -0.04 1.68 1.59 2kvtA14 LYS 4 HE2 0.00 -0.05 0.04 -0.04 2.99 2.94 2kvtA14 LYS 4 HE3 0.00 -0.05 -0.00 -0.04 2.99 2.90 2kvtA14 PRO 5 HA -0.01 0.10 0.68 -0.51 4.44 4.70 2kvtA14 PRO 5 HB2 -0.02 0.14 0.01 -0.04 2.28 2.37 2kvtA14 PRO 5 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.99 2kvtA14 PRO 5 HG2 -0.00 0.07 0.03 -0.04 2.03 2.10 2kvtA14 PRO 5 HG3 -0.01 -0.00 0.03 -0.04 2.03 2.01 2kvtA14 PRO 5 HD2 0.01 0.09 0.19 -0.04 3.68 3.92 2kvtA14 PRO 5 HD3 -0.00 0.10 -0.00 -0.04 3.65 3.71 2kvtA14 PRO 6 HA 0.02 -0.01 0.36 -0.51 4.44 4.31 2kvtA14 PRO 6 HB2 -0.17 0.08 -0.04 -0.04 2.28 2.11 2kvtA14 PRO 6 HB3 -0.11 -0.01 0.10 -0.04 2.02 1.95 2kvtA14 PRO 6 HG2 -0.08 0.03 0.08 -0.04 2.03 2.02 2kvtA14 PRO 6 HG3 -0.04 0.03 0.09 -0.04 2.03 2.07 2kvtA14 PRO 6 HD2 -0.05 0.09 0.18 -0.04 3.68 3.87 2kvtA14 PRO 6 HD3 -0.03 0.15 0.25 -0.04 3.65 3.99 2kvtA14 TYR 7 H 0.20 0.02 0.13 -0.55 8.29 8.09 2kvtA14 TYR 7 HA -0.02 0.13 0.39 -0.75 4.56 4.30 2kvtA14 TYR 7 HB2 -0.02 0.06 -0.00 -0.04 3.06 3.06 2kvtA14 TYR 7 HB3 -0.02 -0.03 0.11 -0.04 2.98 3.00 2kvtA14 TYR 7 HD2 -0.07 0.03 -0.12 -0.04 7.15 6.95 2kvtA14 TYR 7 HE2 -0.47 -0.02 -0.03 -0.04 6.85 6.28 2kvtA14 PRO 8 HA -0.13 0.07 0.62 -0.51 4.44 4.50 2kvtA14 PRO 8 HB2 -0.00 0.07 0.06 -0.04 2.28 2.36 2kvtA14 PRO 8 HB3 -0.03 0.03 0.13 -0.04 2.02 2.11 2kvtA14 PRO 8 HG2 0.04 -0.02 0.15 -0.04 2.03 2.16 2kvtA14 PRO 8 HG3 0.01 0.01 0.10 -0.04 2.03 2.12 2kvtA14 PRO 8 HD2 0.09 0.00 0.22 -0.04 3.68 3.95 2kvtA14 PRO 8 HD3 0.02 0.25 0.20 -0.04 3.65 4.07 2kvtA14 ARG 9 H -0.17 0.16 0.20 -0.55 8.46 8.09 2kvtA14 ARG 9 HA 0.14 0.00 0.40 -0.75 4.34 4.13 2kvtA14 ARG 9 HB2 0.09 -0.04 0.07 -0.04 1.90 1.98 2kvtA14 ARG 9 HB3 -0.21 0.00 0.08 -0.04 1.80 1.63 2kvtA14 ARG 9 HG2 -0.25 -0.00 0.12 -0.04 1.67 1.49 2kvtA14 ARG 9 HG3 -0.32 0.02 -0.24 -0.04 1.67 1.09 2kvtA14 ARG 9 HD2 -0.70 0.17 -0.01 -0.04 3.22 2.64 2kvtA14 ARG 9 HD3 -0.59 -0.07 -0.06 -0.04 3.22 2.47 2kvtA14 GLU 10 H 0.23 0.11 0.21 -0.55 8.60 8.61 2kvtA14 GLU 10 HA 0.15 0.19 0.71 -0.75 4.29 4.59 2kvtA14 GLU 10 HB2 0.13 -0.02 0.16 -0.04 2.09 2.33 2kvtA14 GLU 10 HB3 0.11 0.08 -0.05 -0.04 1.99 2.10 2kvtA14 GLU 10 HG2 0.17 -0.03 0.03 -0.04 2.34 2.47 2kvtA14 GLU 10 HG3 0.21 -0.00 -0.24 -0.04 2.34 2.27 2kvtA14 ALA 11 H 0.18 0.15 0.16 -0.55 8.40 8.34 2kvtA14 ALA 11 HA 0.02 0.18 0.97 -0.75 4.34 4.76 2kvtA14 ALA 11 HB3 -0.02 0.01 0.01 -0.04 1.41 1.36 2kvtA14 TYR 12 H -0.43 0.73 0.39 -0.55 8.29 8.43 2kvtA14 TYR 12 HA 0.04 0.08 0.73 -0.75 4.56 4.65 2kvtA14 TYR 12 HB2 0.03 -0.00 0.07 -0.04 3.06 3.12 2kvtA14 TYR 12 HB3 0.04 0.06 -0.10 -0.04 2.98 2.94 2kvtA14 TYR 12 HD2 0.03 0.00 -0.30 -0.04 7.15 6.84 2kvtA14 TYR 12 HE2 0.00 -0.06 -0.17 -0.04 6.85 6.58 2kvtA14 ILE 13 H 0.18 0.13 0.17 -0.55 8.25 8.19 2kvtA14 ILE 13 HA 0.08 0.23 0.85 -0.75 4.18 4.59 2kvtA14 ILE 13 HB 0.14 -0.01 0.07 -0.04 1.89 2.05 2kvtA14 ILE 13 HG12 0.07 0.04 -0.19 -0.04 1.49 1.37 2kvtA14 ILE 13 HG13 0.08 -0.03 -0.10 -0.04 1.21 1.12 2kvtA14 ILE 13 HG23 0.25 -0.01 -0.21 -0.04 0.93 0.91 2kvtA14 ILE 13 HD13 0.04 -0.01 -0.07 -0.04 0.88 0.80 2kvtA14 VAL 14 H 0.11 0.69 0.34 -0.55 8.24 8.83 2kvtA14 VAL 14 HA 0.10 0.14 0.94 -0.75 4.13 4.56 2kvtA14 VAL 14 HB 0.06 -0.03 0.16 -0.04 2.12 2.27 2kvtA14 VAL 14 HG13 0.05 0.00 -0.14 -0.04 0.97 0.84 2kvtA14 VAL 14 HG23 0.18 0.02 -0.14 -0.04 0.95 0.97 2kvtA14 THR 15 H 0.03 0.18 0.13 -0.55 8.28 8.07 2kvtA14 THR 15 HA -0.19 0.22 0.88 -0.75 4.39 4.54 2kvtA14 THR 15 HB -0.18 0.05 0.00 -0.04 4.32 4.15 2kvtA14 THR 15 HG23 -0.04 -0.00 -0.08 -0.04 1.22 1.06 2kvtA14 ILE 16 H -0.07 0.74 0.40 -0.55 8.25 8.77 2kvtA14 ILE 16 HA -0.01 0.17 0.89 -0.75 4.18 4.48 2kvtA14 ILE 16 HB 0.00 -0.00 0.12 -0.04 1.89 1.97 2kvtA14 ILE 16 HG12 0.08 0.08 -0.07 -0.04 1.49 1.53 2kvtA14 ILE 16 HG13 0.12 -0.06 -0.33 -0.04 1.21 0.89 2kvtA14 ILE 16 HG23 0.00 0.01 -0.21 -0.04 0.93 0.69 2kvtA14 ILE 16 HD13 -0.04 0.00 -0.12 -0.04 0.88 0.68 2kvtA14 GLU 17 H 0.02 0.20 0.19 -0.55 8.60 8.46 2kvtA14 GLU 17 HA 0.10 0.28 0.94 -0.75 4.29 4.86 2kvtA14 GLU 17 HB2 0.02 -0.01 -0.04 -0.04 2.09 2.02 2kvtA14 GLU 17 HB3 0.04 -0.00 -0.07 -0.04 1.99 1.91 2kvtA14 GLU 17 HG2 0.00 0.02 -0.15 -0.04 2.34 2.17 2kvtA14 GLU 17 HG3 -0.01 0.09 -0.47 -0.04 2.34 1.90 2kvtA14 LYS 18 H 0.17 0.50 0.31 -0.55 8.42 8.84 2kvtA14 LYS 18 HA 0.03 0.20 0.79 -0.75 4.32 4.58 2kvtA14 LYS 18 HB2 0.20 0.01 0.02 -0.04 1.87 2.06 2kvtA14 LYS 18 HB3 -0.01 -0.04 0.11 -0.04 1.79 1.81 2kvtA14 LYS 18 HG2 -0.09 0.09 -0.10 -0.04 1.46 1.32 2kvtA14 LYS 18 HG3 0.04 -0.06 -0.43 -0.04 1.46 0.97 2kvtA14 LYS 18 HD2 -0.95 -0.01 -0.10 -0.04 1.69 0.59 2kvtA14 LYS 18 HD3 -0.36 0.00 -0.05 -0.04 1.68 1.23 2kvtA14 LYS 18 HE2 -0.31 0.03 -0.10 -0.04 2.99 2.57 2kvtA14 LYS 18 HE3 -0.51 -0.04 -0.16 -0.04 2.99 2.24 2kvtA14 GLY 19 H 0.02 0.15 0.14 -0.55 8.43 8.19 2kvtA14 GLY 19 HA2 0.03 0.01 0.31 -0.51 4.01 3.85 2kvtA14 GLY 19 HA3 0.05 0.16 0.82 -0.51 4.01 4.53 2kvtA14 LYS 20 H 0.03 0.25 0.17 -0.55 8.42 8.31 2kvtA14 LYS 20 HA 0.01 0.11 0.54 -0.75 4.32 4.23 2kvtA14 LYS 20 HB2 0.01 0.07 0.08 -0.04 1.87 1.99 2kvtA14 LYS 20 HB3 0.01 0.04 0.03 -0.04 1.79 1.82 2kvtA14 LYS 20 HG2 0.02 -0.05 0.07 -0.04 1.46 1.46 2kvtA14 LYS 20 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 2kvtA14 LYS 20 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 2kvtA14 LYS 20 HD3 0.01 0.01 -0.11 -0.04 1.68 1.55 2kvtA14 LYS 20 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 2kvtA14 LYS 20 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 2kvtA14 PRO 21 HA 0.01 0.02 0.30 -0.51 4.44 4.26 2kvtA14 PRO 21 HB2 0.00 0.00 0.11 -0.04 2.28 2.35 2kvtA14 PRO 21 HB3 0.00 0.03 0.05 -0.04 2.02 2.06 2kvtA14 PRO 21 HG2 0.00 0.03 0.08 -0.04 2.03 2.10 2kvtA14 PRO 21 HG3 0.00 0.07 0.07 -0.04 2.03 2.12 2kvtA14 PRO 21 HD2 0.01 0.07 0.18 -0.04 3.68 3.90 2kvtA14 PRO 21 HD3 0.00 0.20 0.22 -0.04 3.65 4.04 2kvtA14 GLY 22 H 0.01 0.14 0.04 -0.55 8.43 8.07 2kvtA14 GLY 22 HA2 0.00 -0.01 0.38 -0.51 4.01 3.88 2kvtA14 GLY 22 HA3 0.01 0.16 0.79 -0.51 4.01 4.45 2kvtA14 GLN 23 H 0.01 0.27 -0.47 -0.55 8.47 7.74 2kvtA14 GLN 23 HA 0.01 0.09 0.63 -0.75 4.36 4.34 2kvtA14 GLN 23 HB2 0.01 -0.03 0.14 -0.04 2.15 2.22 2kvtA14 GLN 23 HB3 0.01 -0.00 0.10 -0.04 2.02 2.09 2kvtA14 GLN 23 HG2 0.01 0.00 -0.01 -0.04 2.40 2.36 2kvtA14 GLN 23 HG3 0.01 -0.01 0.02 -0.04 2.39 2.36 2kvtA14 GLN 23 HE21 0.01 -0.02 0.01 -0.04 6.97 6.92 2kvtA14 GLN 23 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.65 2kvtA14 THR 24 H 0.01 0.36 0.08 -0.55 8.28 8.18 2kvtA14 THR 24 HA 0.04 0.24 0.79 -0.75 4.39 4.70 2kvtA14 THR 24 HB 0.05 -0.07 -0.01 -0.04 4.32 4.24 2kvtA14 THR 24 HG23 0.02 -0.02 -0.39 -0.04 1.22 0.78 2kvtA14 VAL 25 H 0.10 0.67 0.33 -0.55 8.24 8.79 2kvtA14 VAL 25 HA 0.00 0.15 0.92 -0.75 4.13 4.45 2kvtA14 VAL 25 HB 0.25 -0.06 0.08 -0.04 2.12 2.36 2kvtA14 VAL 25 HG13 -0.18 0.02 -0.11 -0.04 0.97 0.66 2kvtA14 VAL 25 HG23 0.07 0.02 -0.07 -0.04 0.95 0.92 2kvtA14 THR 26 H -0.07 0.15 0.13 -0.55 8.28 7.94 2kvtA14 THR 26 HA -0.01 0.23 0.73 -0.75 4.39 4.58 2kvtA14 THR 26 HB -0.11 -0.04 0.18 -0.04 4.32 4.31 2kvtA14 THR 26 HG23 -0.31 0.01 -0.12 -0.04 1.22 0.77 2kvtA14 TRP 27 H 0.14 0.60 0.32 -0.55 7.97 8.48 2kvtA14 TRP 27 HA 0.02 0.18 0.86 -0.75 4.62 4.93 2kvtA14 TRP 27 HB2 -0.05 -0.02 -0.08 -0.04 3.23 3.04 2kvtA14 TRP 27 HB3 -0.00 -0.01 -0.16 -0.04 3.23 3.02 2kvtA14 TRP 27 HD1 -0.02 0.15 -0.19 -0.04 7.22 7.12 2kvtA14 TRP 27 HE1 0.01 -0.03 -0.12 -0.04 10.20 10.01 2kvtA14 TRP 27 HE3 0.07 -0.01 -0.45 -0.04 7.59 7.16 2kvtA14 TRP 27 HZ2 0.03 -0.01 -0.06 -0.04 7.44 7.35 2kvtA14 TRP 27 HZ3 0.09 0.09 -0.13 -0.04 7.13 7.13 2kvtA14 TRP 27 HH2 0.05 -0.00 -0.04 -0.04 7.19 7.16 2kvtA14 TYR 28 H 0.42 0.60 0.21 -0.55 8.29 8.97 2kvtA14 TYR 28 HA 0.10 0.28 1.02 -0.75 4.56 5.21 2kvtA14 TYR 28 HB2 0.10 0.08 0.03 -0.04 3.06 3.23 2kvtA14 TYR 28 HB3 0.07 -0.05 -0.10 -0.04 2.98 2.86 2kvtA14 TYR 28 HD2 0.01 0.07 -0.22 -0.04 7.15 6.98 2kvtA14 TYR 28 HE2 -0.02 0.10 -0.03 -0.04 6.85 6.85 2kvtA14 GLN 29 H 0.10 0.81 0.35 -0.55 8.47 9.18 2kvtA14 GLN 29 HA 0.03 0.16 0.94 -0.75 4.36 4.74 2kvtA14 GLN 29 HB2 0.03 -0.01 0.15 -0.04 2.15 2.28 2kvtA14 GLN 29 HB3 -0.02 0.05 -0.08 -0.04 2.02 1.93 2kvtA14 GLN 29 HG2 0.00 -0.02 -0.12 -0.04 2.40 2.21 2kvtA14 GLN 29 HG3 0.04 0.01 -0.11 -0.04 2.39 2.28 2kvtA14 GLN 29 HE21 -0.09 -0.03 -0.11 -0.04 6.97 6.71 2kvtA14 GLN 29 HE22 -0.07 0.02 -0.08 -0.04 7.69 7.52 2kvtA14 LEU 30 H -0.05 0.71 0.39 -0.55 8.37 8.88 2kvtA14 LEU 30 HA -0.07 0.16 0.89 -0.75 4.35 4.58 2kvtA14 LEU 30 HB2 -0.03 -0.03 0.14 -0.04 1.64 1.68 2kvtA14 LEU 30 HB3 -0.11 -0.12 0.31 -0.04 1.64 1.68 2kvtA14 LEU 30 HG -0.21 0.02 -0.17 -0.04 1.64 1.23 2kvtA14 LEU 30 HD13 -0.07 0.06 -0.04 -0.04 0.93 0.84 2kvtA14 LEU 30 HD23 -0.03 0.01 -0.16 -0.04 0.89 0.67 2kvtA14 ARG 31 H -0.31 0.64 0.44 -0.55 8.46 8.68 2kvtA14 ARG 31 HA -0.30 0.34 1.11 -0.75 4.34 4.74 2kvtA14 ARG 31 HB2 -0.29 -0.05 -0.01 -0.04 1.90 1.51 2kvtA14 ARG 31 HB3 -0.20 0.16 0.03 -0.04 1.80 1.75 2kvtA14 ARG 31 HG2 -0.10 0.03 -0.27 -0.04 1.67 1.28 2kvtA14 ARG 31 HG3 -0.07 -0.10 -0.39 -0.04 1.67 1.07 2kvtA14 ARG 31 HD2 0.07 -0.04 -0.10 -0.04 3.22 3.11 2kvtA14 ARG 31 HD3 0.01 0.10 -0.13 -0.04 3.22 3.16 2kvtA14 ALA 32 H -0.30 0.47 0.28 -0.55 8.40 8.30 2kvtA14 ALA 32 HA -0.38 0.11 0.74 -0.75 4.34 4.05 2kvtA14 ALA 32 HB3 -0.18 0.03 0.11 -0.04 1.41 1.32 2kvtA14 ASP 33 H 0.13 0.20 0.16 -0.55 8.40 8.35 2kvtA14 ASP 33 HA -0.00 0.15 0.67 -0.75 4.63 4.70 2kvtA14 ASP 33 HB2 -0.16 0.02 0.03 -0.04 2.71 2.56 2kvtA14 ASP 33 HB3 -0.18 -0.01 0.07 -0.04 2.70 2.55 2kvtA14 HIS 34 H 0.13 0.10 -0.09 -0.55 8.41 8.00 2kvtA14 HIS 34 HA 0.12 0.20 0.75 -0.75 4.63 4.94 2kvtA14 HIS 34 HB2 0.26 0.02 0.07 -0.04 3.26 3.57 2kvtA14 HIS 34 HB3 0.19 0.04 -0.00 -0.04 3.20 3.38 2kvtA14 HIS 34 HD2 0.25 -0.01 -0.01 -0.04 6.97 7.15 2kvtA14 HIS 34 HE1 -0.12 -0.00 -0.05 -0.04 7.75 7.53 2kvtA14 PRO 35 HA 0.21 0.09 0.37 -0.51 4.44 4.60 2kvtA14 PRO 35 HB2 0.12 0.04 0.03 -0.04 2.28 2.43 2kvtA14 PRO 35 HB3 0.15 0.03 0.12 -0.04 2.02 2.28 2kvtA14 PRO 35 HG2 0.03 0.04 0.03 -0.04 2.03 2.09 2kvtA14 PRO 35 HG3 0.10 -0.11 0.14 -0.04 2.03 2.12 2kvtA14 PRO 35 HD2 0.01 0.11 0.29 -0.04 3.68 4.05 2kvtA14 PRO 35 HD3 0.13 0.12 0.21 -0.04 3.65 4.07 2kvtA14 LYS 36 H 0.03 0.20 -0.31 -0.55 8.42 7.79 2kvtA14 LYS 36 HA 0.03 0.29 0.85 -0.75 4.32 4.73 2kvtA14 LYS 36 HB2 0.07 -0.03 -0.10 -0.04 1.87 1.77 2kvtA14 LYS 36 HB3 0.10 -0.05 -0.00 -0.04 1.79 1.79 2kvtA14 LYS 36 HG2 0.08 -0.09 -0.33 -0.04 1.46 1.08 2kvtA14 LYS 36 HG3 0.18 0.00 -0.09 -0.04 1.46 1.52 2kvtA14 LYS 36 HD2 0.06 0.28 -0.01 -0.04 1.69 1.98 2kvtA14 LYS 36 HD3 0.08 -0.03 -0.07 -0.04 1.68 1.62 2kvtA14 LYS 36 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.95 2kvtA14 LYS 36 HE3 0.04 -0.03 0.06 -0.04 2.99 3.02 2kvtA14 PRO 37 HA 0.04 0.15 0.61 -0.51 4.44 4.73 2kvtA14 PRO 37 HB2 0.02 -0.01 0.01 -0.04 2.28 2.26 2kvtA14 PRO 37 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 2kvtA14 PRO 37 HG2 0.00 0.02 0.10 -0.04 2.03 2.11 2kvtA14 PRO 37 HG3 -0.02 0.08 0.12 -0.04 2.03 2.17 2kvtA14 PRO 37 HD2 0.02 0.04 0.22 -0.04 3.68 3.92 2kvtA14 PRO 37 HD3 -0.00 0.27 0.21 -0.04 3.65 4.09 2kvtA14 ASP 38 H 0.06 0.06 -0.35 -0.55 8.40 7.63 2kvtA14 ASP 38 HA 0.04 0.17 0.57 -0.75 4.63 4.66 2kvtA14 ASP 38 HB2 0.03 -0.01 0.02 -0.04 2.71 2.71 2kvtA14 ASP 38 HB3 0.18 -0.01 -0.00 -0.04 2.70 2.82 2kvtA14 SER 39 H -0.02 0.51 -0.70 -0.55 8.46 7.71 2kvtA14 SER 39 HA -0.28 -0.01 0.34 -0.75 4.49 3.79 2kvtA14 SER 39 HB2 -0.14 0.03 -0.05 -0.04 3.95 3.75 2kvtA14 SER 39 HB3 -0.08 -0.18 -0.08 -0.04 3.93 3.55 2kvtA14 LEU 40 H -0.18 0.24 0.27 -0.55 8.37 8.15 2kvtA14 LEU 40 HA -0.13 0.15 0.76 -0.75 4.35 4.38 2kvtA14 LEU 40 HB2 -0.06 0.04 0.01 -0.04 1.64 1.59 2kvtA14 LEU 40 HB3 -0.07 -0.03 0.14 -0.04 1.64 1.64 2kvtA14 LEU 40 HG -0.07 -0.02 -0.39 -0.04 1.64 1.12 2kvtA14 LEU 40 HD13 -0.07 0.03 -0.17 -0.04 0.93 0.68 2kvtA14 LEU 40 HD23 -0.07 -0.01 -0.11 -0.04 0.89 0.66 2kvtA14 ILE 41 H -0.17 0.68 0.33 -0.55 8.25 8.54 2kvtA14 ILE 41 HA -0.07 0.07 0.53 -0.75 4.18 3.95 2kvtA14 ILE 41 HB -0.16 -0.03 0.16 -0.04 1.89 1.82 2kvtA14 ILE 41 HG12 -0.34 0.12 -0.03 -0.04 1.49 1.19 2kvtA14 ILE 41 HG13 -0.52 -0.03 -0.09 -0.04 1.21 0.52 2kvtA14 ILE 41 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.74 2kvtA14 ILE 41 HD13 -0.22 -0.00 -0.11 -0.04 0.88 0.51 2kvtA14 SER 42 H -0.13 0.28 0.20 -0.55 8.46 8.27 2kvtA14 SER 42 HA -0.11 0.10 0.51 -0.75 4.49 4.24 2kvtA14 SER 42 HB2 -0.27 -0.06 -0.08 -0.04 3.95 3.50 2kvtA14 SER 42 HB3 -0.48 0.00 -0.02 -0.04 3.93 3.39 2kvtA14 GLU 43 H -0.14 0.20 0.11 -0.55 8.60 8.23 2kvtA14 GLU 43 HA 0.02 0.24 1.02 -0.75 4.29 4.81 2kvtA14 GLU 43 HB2 -0.10 -0.01 0.12 -0.04 2.09 2.06 2kvtA14 GLU 43 HB3 0.01 0.01 -0.09 -0.04 1.99 1.88 2kvtA14 GLU 43 HG2 -0.05 0.01 -0.12 -0.04 2.34 2.15 2kvtA14 GLU 43 HG3 -0.09 -0.04 -0.19 -0.04 2.34 1.98 2kvtA14 HIS 44 H 0.26 0.79 0.30 -0.55 8.41 9.22 2kvtA14 HIS 44 HA 0.32 0.23 0.94 -0.75 4.63 5.36 2kvtA14 HIS 44 HB2 0.11 0.03 -0.10 -0.04 3.26 3.27 2kvtA14 HIS 44 HB3 0.07 -0.14 0.01 -0.04 3.20 3.10 2kvtA14 HIS 44 HD2 0.15 0.13 -0.02 -0.04 6.97 7.19 2kvtA14 HIS 44 HE1 0.04 0.01 -0.04 -0.04 7.75 7.71 2kvtA14 PRO 45 HA -0.50 0.15 0.47 -0.51 4.44 4.05 2kvtA14 PRO 45 HB2 -0.27 0.03 0.02 -0.04 2.28 2.02 2kvtA14 PRO 45 HB3 -0.70 0.06 0.11 -0.04 2.02 1.45 2kvtA14 PRO 45 HG2 -0.09 -0.05 0.12 -0.04 2.03 1.97 2kvtA14 PRO 45 HG3 -0.10 0.08 0.10 -0.04 2.03 2.07 2kvtA14 PRO 45 HD2 0.09 0.06 0.25 -0.04 3.68 4.04 2kvtA14 PRO 45 HD3 0.20 0.21 0.22 -0.04 3.65 4.24 2kvtA14 THR 46 H -0.03 0.09 -0.03 -0.55 8.28 7.76 2kvtA14 THR 46 HA -0.20 0.30 0.94 -0.75 4.39 4.68 2kvtA14 THR 46 HB -0.13 -0.05 0.13 -0.04 4.32 4.23 2kvtA14 THR 46 HG23 -0.09 0.05 -0.06 -0.04 1.22 1.09 2kvtA14 ALA 47 H -0.48 0.26 0.15 -0.55 8.40 7.79 2kvtA14 ALA 47 HA -0.45 0.13 0.43 -0.75 4.34 3.70 2kvtA14 ALA 47 HB3 -0.29 0.05 0.08 -0.04 1.41 1.21 2kvtA14 GLN 48 H -0.15 0.09 -0.19 -0.55 8.47 7.67 2kvtA14 GLN 48 HA -0.06 0.13 0.46 -0.75 4.36 4.14 2kvtA14 GLN 48 HB2 -0.07 0.06 0.09 -0.04 2.15 2.18 2kvtA14 GLN 48 HB3 -0.08 -0.06 0.07 -0.04 2.02 1.90 2kvtA14 GLN 48 HG2 -0.05 0.05 -0.03 -0.04 2.40 2.33 2kvtA14 GLN 48 HG3 -0.05 0.02 -0.26 -0.04 2.39 2.05 2kvtA14 GLN 48 HE21 -0.03 -0.09 0.04 -0.04 6.97 6.85 2kvtA14 GLN 48 HE22 -0.02 0.06 0.01 -0.04 7.69 7.71 2kvtA14 GLU 49 H -0.09 0.07 -0.21 -0.55 8.60 7.83 2kvtA14 GLU 49 HA -0.11 0.08 0.39 -0.75 4.29 3.90 2kvtA14 GLU 49 HB2 -0.05 0.06 0.06 -0.04 2.09 2.11 2kvtA14 GLU 49 HB3 -0.63 0.07 0.03 -0.04 1.99 1.42 2kvtA14 GLU 49 HG2 -0.11 -0.10 0.07 -0.04 2.34 2.15 2kvtA14 GLU 49 HG3 -0.16 0.03 0.07 -0.04 2.34 2.24 2kvtA14 ALA 50 H -0.00 0.25 -0.43 -0.55 8.40 7.67 2kvtA14 ALA 50 HA 0.19 0.10 0.52 -0.75 4.34 4.40 2kvtA14 ALA 50 HB3 0.05 0.03 0.01 -0.04 1.41 1.46 2kvtA14 MET 51 H -0.01 0.67 0.00 -0.55 8.47 8.59 2kvtA14 MET 51 HA 0.03 0.04 0.37 -0.75 4.52 4.20 2kvtA14 MET 51 HB2 -0.01 0.04 0.19 -0.04 2.15 2.32 2kvtA14 MET 51 HB3 0.01 -0.01 0.00 -0.04 2.03 1.99 2kvtA14 MET 51 HG2 -0.02 0.10 0.08 -0.04 2.63 2.75 2kvtA14 MET 51 HG3 -0.01 -0.04 -0.01 -0.04 2.56 2.45 2kvtA14 MET 51 HE3 0.02 0.01 -0.00 -0.04 2.10 2.09 2kvtA14 ASP 52 H 0.01 0.57 -0.11 -0.55 8.40 8.32 2kvtA14 ASP 52 HA 0.02 0.05 0.37 -0.75 4.63 4.32 2kvtA14 ASP 52 HB2 -0.01 0.05 0.11 -0.04 2.71 2.82 2kvtA14 ASP 52 HB3 -0.00 0.00 0.08 -0.04 2.70 2.74 2kvtA14 ALA 53 H 0.07 0.32 -0.24 -0.55 8.40 8.01 2kvtA14 ALA 53 HA 0.08 0.05 0.45 -0.75 4.34 4.16 2kvtA14 ALA 53 HB3 0.15 0.03 0.07 -0.04 1.41 1.61 2kvtA14 LYS 54 H 0.06 0.46 -0.30 -0.55 8.42 8.09 2kvtA14 LYS 54 HA 0.06 0.00 0.38 -0.75 4.32 4.01 2kvtA14 LYS 54 HB2 0.04 0.02 0.03 -0.04 1.87 1.91 2kvtA14 LYS 54 HB3 0.05 0.11 0.25 -0.04 1.79 2.16 2kvtA14 LYS 54 HG2 0.07 0.03 -0.22 -0.04 1.46 1.30 2kvtA14 LYS 54 HG3 0.07 -0.08 -0.11 -0.04 1.46 1.30 2kvtA14 LYS 54 HD2 0.06 -0.07 -0.22 -0.04 1.69 1.42 2kvtA14 LYS 54 HD3 0.05 -0.05 -0.07 -0.04 1.68 1.57 2kvtA14 LYS 54 HE2 0.07 -0.06 -0.01 -0.04 2.99 2.95 2kvtA14 LYS 54 HE3 0.06 -0.00 -0.03 -0.04 2.99 2.98 2kvtA14 LYS 55 H 0.06 0.62 -0.12 -0.55 8.42 8.42 2kvtA14 LYS 55 HA 0.06 0.02 0.40 -0.75 4.32 4.05 2kvtA14 LYS 55 HB2 0.03 0.13 0.11 -0.04 1.87 2.10 2kvtA14 LYS 55 HB3 0.03 -0.03 0.06 -0.04 1.79 1.81 2kvtA14 LYS 55 HG2 0.04 -0.04 0.03 -0.04 1.46 1.45 2kvtA14 LYS 55 HG3 0.04 0.20 0.11 -0.04 1.46 1.77 2kvtA14 LYS 55 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 2kvtA14 LYS 55 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.64 2kvtA14 LYS 55 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 2kvtA14 LYS 55 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.88 2kvtA14 ARG 56 H 0.07 0.28 -0.42 -0.55 8.46 7.83 2kvtA14 ARG 56 HA 0.03 0.11 0.61 -0.75 4.34 4.34 2kvtA14 ARG 56 HB2 0.08 0.13 0.14 -0.04 1.90 2.20 2kvtA14 ARG 56 HB3 0.05 -0.09 0.12 -0.04 1.80 1.84 2kvtA14 ARG 56 HG2 0.03 -0.05 0.05 -0.04 1.67 1.66 2kvtA14 ARG 56 HG3 0.04 0.40 0.15 -0.04 1.67 2.22 2kvtA14 ARG 56 HD2 0.05 -0.03 0.00 -0.04 3.22 3.21 2kvtA14 ARG 56 HD3 0.03 -0.05 0.02 -0.04 3.22 3.19 2kvtA14 TYR 57 H 0.17 0.39 -0.20 -0.55 8.29 8.09 2kvtA14 TYR 57 HA 0.01 0.08 0.58 -0.75 4.56 4.48 2kvtA14 TYR 57 HB2 0.01 -0.04 0.04 -0.04 3.06 3.03 2kvtA14 TYR 57 HB3 0.01 0.11 0.10 -0.04 2.98 3.16 2kvtA14 TYR 57 HD2 0.02 -0.02 -0.22 -0.04 7.15 6.89 2kvtA14 TYR 57 HE2 0.06 0.05 -0.13 -0.04 6.85 6.79 2kvtA14 GLU 58 H 0.12 0.37 -0.11 -0.55 8.60 8.43 2kvtA14 GLU 58 HA -0.05 0.16 0.43 -0.75 4.29 4.08 2kvtA14 GLU 58 HB2 0.05 -0.01 0.09 -0.04 2.09 2.19 2kvtA14 GLU 58 HB3 0.05 0.03 0.13 -0.04 1.99 2.16 2kvtA14 GLU 58 HG2 0.17 -0.17 0.06 -0.04 2.34 2.37 2kvtA14 GLU 58 HG3 0.17 0.37 0.07 -0.04 2.34 2.91 2kvtA14 ASP 59 H 0.00 0.31 -0.38 -0.55 8.40 7.78 2kvtA14 ASP 59 HA -0.04 0.20 0.84 -0.75 4.63 4.87 2kvtA14 ASP 59 HB2 -0.00 -0.05 -0.01 -0.04 2.71 2.61 2kvtA14 ASP 59 HB3 0.00 0.02 0.21 -0.04 2.70 2.89 2kvtA14 PRO 60 HA -0.05 0.14 0.29 -0.51 4.44 4.31 2kvtA14 PRO 60 HB2 -0.06 -0.01 0.14 -0.04 2.28 2.31 2kvtA14 PRO 60 HB3 -0.08 -0.01 -0.02 -0.04 2.02 1.87 2kvtA14 PRO 60 HG2 -0.11 -0.01 0.02 -0.04 2.03 1.89 2kvtA14 PRO 60 HG3 -0.15 0.11 -0.05 -0.04 2.03 1.89 2kvtA14 PRO 60 HD2 -0.06 0.03 0.06 -0.04 3.68 3.67 2kvtA14 PRO 60 HD3 -0.09 0.36 -0.19 -0.04 3.65 3.69 2kvtA14 ASP 61 H -0.01 0.54 0.43 -0.55 8.40 8.81 2kvtA14 ASP 61 HA -0.01 0.14 0.70 -0.75 4.63 4.71 2kvtA14 ASP 61 HB2 -0.00 0.05 0.03 -0.04 2.71 2.75 2kvtA14 ASP 61 HB3 0.00 -0.10 0.20 -0.04 2.70 2.76 2kvtA14 LYS 62 H 0.01 0.10 0.15 -0.55 8.42 8.12 2kvtA14 LYS 62 HA 0.01 0.10 0.57 -0.75 4.32 4.24 2kvtA14 LYS 62 HB2 0.01 -0.02 0.13 -0.04 1.87 1.95 2kvtA14 LYS 62 HB3 0.02 -0.04 0.22 -0.04 1.79 1.95 2kvtA14 LYS 62 HG2 0.01 0.01 -0.19 -0.04 1.46 1.25 2kvtA14 LYS 62 HG3 0.01 0.00 0.00 -0.04 1.46 1.43 2kvtA14 LYS 62 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.62 2kvtA14 LYS 62 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2kvtA14 LYS 62 HE2 0.03 0.03 0.03 -0.04 2.99 3.03 2kvtA14 LYS 62 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 2kvtA14 GLU 63 H 0.02 0.20 0.13 -0.55 8.60 8.40 2kvtA14 GLU 63 HA 0.01 0.18 0.33 -0.75 4.29 4.05 2kvtA14 GLU 63 HB2 0.04 -0.09 0.09 -0.04 2.09 2.09 2kvtA14 GLU 63 HB3 0.02 0.18 -0.18 -0.04 1.99 1.97 2kvtA14 GLU 63 HG2 0.02 -0.06 -0.19 -0.04 2.34 2.07 2kvtA14 GLU 63 HG3 0.04 -0.02 -0.31 -0.04 2.34 2.00 2kvtA14 LEU 64 H 0.07 0.18 0.01 -0.55 8.37 8.08 2kvtA14 LEU 64 HA 0.08 0.12 0.67 -0.75 4.35 4.47 2kvtA14 LEU 64 HB2 0.05 0.04 -0.04 -0.04 1.64 1.65 2kvtA14 LEU 64 HB3 -0.02 0.13 -0.15 -0.04 1.64 1.56 2kvtA14 LEU 64 HG 0.11 -0.05 0.10 -0.04 1.64 1.76 2kvtA14 LEU 64 HD13 -0.06 0.01 -0.05 -0.04 0.93 0.79 2kvtA14 LEU 64 HD23 -0.00 -0.01 -0.05 -0.04 0.89 0.78 2kvtA14 GLU 65 H 0.09 0.16 0.00 -0.55 8.60 8.31 2kvtA14 GLU 65 HA -0.01 0.02 0.46 -0.75 4.29 4.01 2kvtA14 GLU 65 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.09 2kvtA14 GLU 65 HB3 0.07 0.02 0.14 -0.04 1.99 2.18 2kvtA14 GLU 65 HG2 -0.09 0.03 -0.27 -0.04 2.34 1.97 2kvtA14 GLU 65 HG3 -0.16 0.00 -0.04 -0.04 2.34 2.10 2kvtA14 HIS 66 H -0.30 0.15 0.27 -0.55 8.41 7.99 2kvtA14 HIS 66 HA 0.13 0.09 0.56 -0.75 4.63 4.67 2kvtA14 HIS 66 HB2 0.10 -0.04 0.00 -0.04 3.26 3.28 2kvtA14 HIS 66 HB3 0.07 0.07 -0.03 -0.04 3.20 3.27 2kvtA14 HIS 66 HD2 0.08 -0.01 -0.06 -0.04 6.97 6.94 2kvtA14 HIS 66 HE1 0.02 -0.03 0.06 -0.04 7.75 7.75 2kvtA14 HIS 67 H 0.21 0.11 0.13 -0.55 8.41 8.31 2kvtA14 HIS 67 HA 0.04 -0.03 0.39 -0.75 4.63 4.28 2kvtA14 HIS 67 HB2 0.12 -0.02 -0.00 -0.04 3.26 3.32 2kvtA14 HIS 67 HB3 0.14 0.12 -0.07 -0.04 3.20 3.35 2kvtA14 HIS 67 HD2 0.06 -0.00 -0.02 -0.04 6.97 6.97 2kvtA14 HIS 67 HE1 0.05 -0.02 -0.04 -0.04 7.75 7.69 2kvtA14 HIS 68 H -0.27 0.19 0.09 -0.55 8.41 7.87 2kvtA14 HIS 68 HA -0.19 0.07 0.42 -0.75 4.63 4.18 2kvtA14 HIS 68 HB2 -0.04 -0.10 0.10 -0.04 3.26 3.18 2kvtA14 HIS 68 HB3 -0.07 0.21 -0.24 -0.04 3.20 3.06 2kvtA14 HIS 68 HD2 -0.04 0.03 -0.53 -0.04 6.97 6.38 2kvtA14 HIS 68 HE1 -0.06 -0.03 -0.01 -0.04 7.75 7.61 2kvtA14 HIS 69 H 0.19 0.11 0.09 -0.55 8.41 8.26 2kvtA14 HIS 69 HA 0.05 0.03 0.34 -0.75 4.63 4.30 2kvtA14 HIS 69 HB2 0.02 0.01 0.09 -0.04 3.26 3.35 2kvtA14 HIS 69 HB3 0.06 -0.03 0.02 -0.04 3.20 3.21 2kvtA14 HIS 69 HD2 0.02 -0.02 0.00 -0.04 6.97 6.92 2kvtA14 HIS 69 HE1 0.06 0.23 -0.09 -0.04 7.75 7.90 2kvtA14 HIS 70 H -0.23 0.11 0.12 -0.55 8.41 7.86 2kvtA14 HIS 70 HA -0.14 0.13 0.65 -0.75 4.63 4.51 2kvtA14 HIS 70 HB2 -0.28 -0.02 0.22 -0.04 3.26 3.15 2kvtA14 HIS 70 HB3 -0.14 0.04 0.10 -0.04 3.20 3.16 2kvtA14 HIS 70 HD2 -0.21 -0.04 0.06 -0.04 6.97 6.74 2kvtA14 HIS 70 HE1 -0.08 -0.14 -0.23 -0.04 7.75 7.26 2kvtA14 HIS 71 H 0.12 0.33 0.07 -0.55 8.41 8.38 2kvtA14 HIS 71 HA 0.07 0.06 0.15 -0.75 4.63 4.16 2kvtA14 HIS 71 HB2 -0.01 -0.00 -0.13 -0.04 3.26 3.08 2kvtA14 HIS 71 HB3 0.00 0.22 -0.04 -0.04 3.20 3.34 2kvtA14 HIS 71 HD2 -0.02 0.00 -0.00 -0.04 6.97 6.91 2kvtA14 HIS 71 HE1 0.00 -0.02 0.00 -0.04 7.75 7.69