============================================================================= 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 -13.247 -13.594 -0.283 -99.200 -91.000 TYR 12 0.840 -2.532 -7.083 3.476 -99.200 -91.000 TRP 27 1.040 8.030 5.577 -1.011 -99.200 -91.000 TRP6 27 1.020 6.899 6.487 -2.870 -99.200 -91.000 TYR 28 0.840 1.753 5.543 4.553 -99.200 -91.000 HIS 34 0.900 -7.837 -14.484 -1.499 -99.200 -91.000 HIS 44 0.900 -1.343 5.493 -4.201 -99.200 -91.000 TYR 57 0.840 -8.121 -4.723 -4.294 -99.200 -91.000 HIS 66 0.900 -23.262 -7.529 -12.559 -99.200 -91.000 HIS 67 0.900 -26.519 -13.015 -9.422 -99.200 -91.000 HIS 68 0.900 -24.320 -18.283 -16.898 -99.200 -91.000 HIS 69 0.900 -31.045 -19.133 -15.319 -99.200 -91.000 HIS 70 0.900 -27.654 -23.253 -9.582 -99.200 -91.000 HIS 71 0.900 -27.354 -27.094 -16.106 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvtA18 MET 1 HA 0.00 -0.05 0.18 -0.75 4.52 3.91 2kvtA18 MET 1 HB2 -0.00 -0.03 -0.05 -0.04 2.15 2.03 2kvtA18 MET 1 HB3 -0.00 0.06 -0.01 -0.04 2.03 2.04 2kvtA18 MET 1 HG2 -0.00 -0.01 0.03 -0.04 2.63 2.61 2kvtA18 MET 1 HG3 -0.00 -0.03 0.03 -0.04 2.56 2.51 2kvtA18 MET 1 HE3 -0.00 -0.01 0.00 -0.04 2.10 2.05 2kvtA18 PRO 2 HA 0.01 0.01 0.48 -0.51 4.44 4.43 2kvtA18 PRO 2 HB2 0.01 -0.02 0.02 -0.04 2.28 2.25 2kvtA18 PRO 2 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 2kvtA18 PRO 2 HG2 0.00 0.05 0.10 -0.04 2.03 2.14 2kvtA18 PRO 2 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2kvtA18 PRO 2 HD2 0.00 0.09 0.16 -0.04 3.68 3.90 2kvtA18 PRO 2 HD3 0.00 0.10 0.14 -0.04 3.65 3.86 2kvtA18 THR 3 H 0.00 0.11 0.20 -0.55 8.28 8.05 2kvtA18 THR 3 HA -0.00 0.14 0.55 -0.75 4.39 4.32 2kvtA18 THR 3 HB 0.00 0.03 0.02 -0.04 4.32 4.33 2kvtA18 THR 3 HG23 0.00 0.02 0.03 -0.04 1.22 1.23 2kvtA18 LYS 4 H 0.01 -0.07 -0.13 -0.55 8.42 7.67 2kvtA18 LYS 4 HA 0.02 -0.01 0.32 -0.75 4.32 3.90 2kvtA18 LYS 4 HB2 0.00 0.23 -0.13 -0.04 1.87 1.93 2kvtA18 LYS 4 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.74 2kvtA18 LYS 4 HG2 0.01 -0.04 -0.07 -0.04 1.46 1.32 2kvtA18 LYS 4 HG3 0.01 -0.02 -0.40 -0.04 1.46 1.00 2kvtA18 LYS 4 HD2 0.00 -0.04 -0.06 -0.04 1.69 1.55 2kvtA18 LYS 4 HD3 -0.00 0.08 -0.13 -0.04 1.68 1.59 2kvtA18 LYS 4 HE2 0.00 0.03 -0.05 -0.04 2.99 2.93 2kvtA18 LYS 4 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 2kvtA18 PRO 5 HA 0.02 0.16 0.52 -0.51 4.44 4.64 2kvtA18 PRO 5 HB2 0.02 -0.02 -0.09 -0.04 2.28 2.15 2kvtA18 PRO 5 HB3 0.01 0.07 0.03 -0.04 2.02 2.09 2kvtA18 PRO 5 HG2 0.02 0.04 0.06 -0.04 2.03 2.11 2kvtA18 PRO 5 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 2kvtA18 PRO 5 HD2 0.03 0.10 0.20 -0.04 3.68 3.97 2kvtA18 PRO 5 HD3 0.02 -0.05 0.18 -0.04 3.65 3.76 2kvtA18 PRO 6 HA 0.07 0.07 0.38 -0.51 4.44 4.45 2kvtA18 PRO 6 HB2 0.07 0.04 0.23 -0.04 2.28 2.58 2kvtA18 PRO 6 HB3 0.05 0.00 0.12 -0.04 2.02 2.16 2kvtA18 PRO 6 HG2 0.05 0.08 0.04 -0.04 2.03 2.16 2kvtA18 PRO 6 HG3 0.07 0.00 0.09 -0.04 2.03 2.15 2kvtA18 PRO 6 HD2 0.03 0.07 0.10 -0.04 3.68 3.84 2kvtA18 PRO 6 HD3 0.03 0.17 0.19 -0.04 3.65 4.00 2kvtA18 TYR 7 H 0.13 0.58 -0.05 -0.55 8.29 8.39 2kvtA18 TYR 7 HA 0.02 0.02 0.32 -0.75 4.56 4.17 2kvtA18 TYR 7 HB2 0.01 -0.06 -0.05 -0.04 3.06 2.93 2kvtA18 TYR 7 HB3 0.01 0.21 0.16 -0.04 2.98 3.31 2kvtA18 TYR 7 HD2 0.02 0.01 -0.01 -0.04 7.15 7.12 2kvtA18 TYR 7 HE2 0.07 -0.03 -0.05 -0.04 6.85 6.80 2kvtA18 PRO 8 HA -0.14 0.10 0.52 -0.51 4.44 4.40 2kvtA18 PRO 8 HB2 -0.08 0.01 0.07 -0.04 2.28 2.24 2kvtA18 PRO 8 HB3 -0.06 0.05 0.05 -0.04 2.02 2.03 2kvtA18 PRO 8 HG2 -0.00 0.00 0.06 -0.04 2.03 2.05 2kvtA18 PRO 8 HG3 -0.01 0.01 0.00 -0.04 2.03 1.99 2kvtA18 PRO 8 HD2 0.01 0.08 0.14 -0.04 3.68 3.87 2kvtA18 PRO 8 HD3 0.05 0.08 0.09 -0.04 3.65 3.84 2kvtA18 ARG 9 H -0.24 0.19 0.21 -0.55 8.46 8.07 2kvtA18 ARG 9 HA -0.40 -0.02 0.38 -0.75 4.34 3.55 2kvtA18 ARG 9 HB2 -0.16 0.07 0.18 -0.04 1.90 1.95 2kvtA18 ARG 9 HB3 -0.07 0.01 -0.03 -0.04 1.80 1.66 2kvtA18 ARG 9 HG2 -0.06 -0.00 0.04 -0.04 1.67 1.60 2kvtA18 ARG 9 HG3 -0.01 -0.06 0.03 -0.04 1.67 1.59 2kvtA18 ARG 9 HD2 -0.37 0.09 0.02 -0.04 3.22 2.91 2kvtA18 ARG 9 HD3 -0.11 0.00 0.14 -0.04 3.22 3.21 2kvtA18 GLU 10 H 0.04 0.13 0.23 -0.55 8.60 8.45 2kvtA18 GLU 10 HA 0.08 0.17 0.89 -0.75 4.29 4.67 2kvtA18 GLU 10 HB2 0.02 0.09 -0.10 -0.04 2.09 2.07 2kvtA18 GLU 10 HB3 0.08 -0.06 0.07 -0.04 1.99 2.04 2kvtA18 GLU 10 HG2 0.12 0.11 -0.08 -0.04 2.34 2.45 2kvtA18 GLU 10 HG3 0.07 -0.04 0.13 -0.04 2.34 2.47 2kvtA18 ALA 11 H 0.12 0.16 0.18 -0.55 8.40 8.31 2kvtA18 ALA 11 HA -0.01 0.18 0.97 -0.75 4.34 4.72 2kvtA18 ALA 11 HB3 -0.13 0.01 0.01 -0.04 1.41 1.26 2kvtA18 TYR 12 H -0.40 0.78 0.41 -0.55 8.29 8.52 2kvtA18 TYR 12 HA 0.01 0.08 0.69 -0.75 4.56 4.59 2kvtA18 TYR 12 HB2 0.01 -0.00 0.06 -0.04 3.06 3.09 2kvtA18 TYR 12 HB3 0.01 0.07 -0.07 -0.04 2.98 2.94 2kvtA18 TYR 12 HD2 0.00 0.00 -0.28 -0.04 7.15 6.83 2kvtA18 TYR 12 HE2 -0.02 -0.08 -0.14 -0.04 6.85 6.58 2kvtA18 ILE 13 H 0.16 0.14 0.17 -0.55 8.25 8.17 2kvtA18 ILE 13 HA 0.06 0.29 0.87 -0.75 4.18 4.65 2kvtA18 ILE 13 HB 0.12 -0.02 0.07 -0.04 1.89 2.01 2kvtA18 ILE 13 HG12 0.04 0.06 -0.18 -0.04 1.49 1.38 2kvtA18 ILE 13 HG13 0.05 -0.04 -0.11 -0.04 1.21 1.07 2kvtA18 ILE 13 HG23 0.22 -0.01 -0.21 -0.04 0.93 0.89 2kvtA18 ILE 13 HD13 0.02 -0.01 -0.20 -0.04 0.88 0.65 2kvtA18 VAL 14 H 0.10 0.63 0.36 -0.55 8.24 8.78 2kvtA18 VAL 14 HA 0.09 0.16 0.96 -0.75 4.13 4.59 2kvtA18 VAL 14 HB 0.06 -0.04 0.10 -0.04 2.12 2.21 2kvtA18 VAL 14 HG13 0.05 0.00 -0.13 -0.04 0.97 0.85 2kvtA18 VAL 14 HG23 0.19 0.03 -0.17 -0.04 0.95 0.96 2kvtA18 THR 15 H 0.01 0.18 0.14 -0.55 8.28 8.07 2kvtA18 THR 15 HA -0.25 0.22 0.89 -0.75 4.39 4.50 2kvtA18 THR 15 HB -0.21 0.03 -0.02 -0.04 4.32 4.08 2kvtA18 THR 15 HG23 -0.13 -0.00 -0.10 -0.04 1.22 0.95 2kvtA18 ILE 16 H -0.06 0.68 0.35 -0.55 8.25 8.66 2kvtA18 ILE 16 HA -0.00 0.19 0.91 -0.75 4.18 4.52 2kvtA18 ILE 16 HB 0.02 -0.00 0.08 -0.04 1.89 1.95 2kvtA18 ILE 16 HG12 0.10 0.23 0.06 -0.04 1.49 1.83 2kvtA18 ILE 16 HG13 0.15 -0.09 -0.24 -0.04 1.21 0.99 2kvtA18 ILE 16 HG23 0.01 0.00 -0.20 -0.04 0.93 0.71 2kvtA18 ILE 16 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 2kvtA18 GLU 17 H 0.02 0.19 0.15 -0.55 8.60 8.41 2kvtA18 GLU 17 HA 0.09 0.25 0.89 -0.75 4.29 4.77 2kvtA18 GLU 17 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 2kvtA18 GLU 17 HB3 0.04 0.05 -0.07 -0.04 1.99 1.97 2kvtA18 GLU 17 HG2 0.01 0.02 -0.19 -0.04 2.34 2.14 2kvtA18 GLU 17 HG3 0.00 -0.06 -0.24 -0.04 2.34 2.00 2kvtA18 LYS 18 H 0.23 0.55 0.29 -0.55 8.42 8.93 2kvtA18 LYS 18 HA 0.04 0.21 0.78 -0.75 4.32 4.59 2kvtA18 LYS 18 HB2 0.17 0.03 0.01 -0.04 1.87 2.04 2kvtA18 LYS 18 HB3 -0.05 -0.05 0.09 -0.04 1.79 1.74 2kvtA18 LYS 18 HG2 -0.09 0.06 -0.00 -0.04 1.46 1.40 2kvtA18 LYS 18 HG3 -0.03 -0.05 -0.40 -0.04 1.46 0.93 2kvtA18 LYS 18 HD2 -0.86 -0.02 -0.10 -0.04 1.69 0.66 2kvtA18 LYS 18 HD3 -0.42 -0.01 -0.04 -0.04 1.68 1.17 2kvtA18 LYS 18 HE2 -0.18 0.02 -0.04 -0.04 2.99 2.74 2kvtA18 LYS 18 HE3 -0.18 -0.01 -0.10 -0.04 2.99 2.65 2kvtA18 GLY 19 H 0.03 0.14 0.13 -0.55 8.43 8.18 2kvtA18 GLY 19 HA2 0.05 -0.01 0.31 -0.51 4.01 3.86 2kvtA18 GLY 19 HA3 0.09 0.16 0.86 -0.51 4.01 4.60 2kvtA18 LYS 20 H 0.04 0.28 0.17 -0.55 8.42 8.37 2kvtA18 LYS 20 HA 0.02 0.11 0.53 -0.75 4.32 4.22 2kvtA18 LYS 20 HB2 0.02 0.15 0.13 -0.04 1.87 2.14 2kvtA18 LYS 20 HB3 0.02 -0.13 0.06 -0.04 1.79 1.70 2kvtA18 LYS 20 HG2 0.03 -0.01 0.07 -0.04 1.46 1.51 2kvtA18 LYS 20 HG3 0.02 -0.01 0.07 -0.04 1.46 1.49 2kvtA18 LYS 20 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 2kvtA18 LYS 20 HD3 0.02 0.05 -0.03 -0.04 1.68 1.67 2kvtA18 LYS 20 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 2kvtA18 LYS 20 HE3 0.01 -0.01 0.01 -0.04 2.99 2.97 2kvtA18 PRO 21 HA 0.01 0.11 0.25 -0.51 4.44 4.30 2kvtA18 PRO 21 HB2 0.01 -0.05 0.02 -0.04 2.28 2.22 2kvtA18 PRO 21 HB3 0.01 0.06 0.04 -0.04 2.02 2.08 2kvtA18 PRO 21 HG2 0.01 0.03 0.07 -0.04 2.03 2.09 2kvtA18 PRO 21 HG3 0.01 0.09 0.07 -0.04 2.03 2.15 2kvtA18 PRO 21 HD2 0.01 0.02 0.18 -0.04 3.68 3.85 2kvtA18 PRO 21 HD3 0.01 0.20 0.22 -0.04 3.65 4.04 2kvtA18 GLY 22 H 0.01 0.03 -0.17 -0.55 8.43 7.76 2kvtA18 GLY 22 HA2 0.01 0.17 0.69 -0.51 4.01 4.37 2kvtA18 GLY 22 HA3 0.01 -0.01 0.26 -0.51 4.01 3.75 2kvtA18 GLN 23 H 0.01 -0.03 -0.14 -0.55 8.47 7.77 2kvtA18 GLN 23 HA 0.01 0.15 0.64 -0.75 4.36 4.42 2kvtA18 GLN 23 HB2 0.02 -0.09 0.19 -0.04 2.15 2.23 2kvtA18 GLN 23 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 2kvtA18 GLN 23 HG2 0.01 -0.08 0.00 -0.04 2.40 2.29 2kvtA18 GLN 23 HG3 0.01 0.00 0.03 -0.04 2.39 2.40 2kvtA18 GLN 23 HE21 0.01 -0.11 -0.32 -0.04 6.97 6.51 2kvtA18 GLN 23 HE22 0.01 0.03 -0.06 -0.04 7.69 7.62 2kvtA18 THR 24 H 0.02 0.35 -0.07 -0.55 8.28 8.03 2kvtA18 THR 24 HA 0.05 0.23 0.61 -0.75 4.39 4.52 2kvtA18 THR 24 HB 0.05 -0.11 -0.05 -0.04 4.32 4.16 2kvtA18 THR 24 HG23 0.02 0.03 -0.25 -0.04 1.22 0.99 2kvtA18 VAL 25 H 0.11 0.74 0.35 -0.55 8.24 8.89 2kvtA18 VAL 25 HA -0.02 0.14 0.93 -0.75 4.13 4.43 2kvtA18 VAL 25 HB 0.24 -0.04 0.07 -0.04 2.12 2.35 2kvtA18 VAL 25 HG13 -0.30 0.01 -0.11 -0.04 0.97 0.53 2kvtA18 VAL 25 HG23 0.06 0.01 -0.09 -0.04 0.95 0.89 2kvtA18 THR 26 H -0.08 0.13 0.13 -0.55 8.28 7.91 2kvtA18 THR 26 HA -0.05 0.34 0.69 -0.75 4.39 4.62 2kvtA18 THR 26 HB -0.10 -0.03 0.18 -0.04 4.32 4.33 2kvtA18 THR 26 HG23 -0.44 -0.00 -0.14 -0.04 1.22 0.59 2kvtA18 TRP 27 H 0.14 0.57 0.33 -0.55 7.97 8.47 2kvtA18 TRP 27 HA 0.04 0.19 0.90 -0.75 4.62 4.99 2kvtA18 TRP 27 HB2 -0.04 -0.02 0.00 -0.04 3.23 3.13 2kvtA18 TRP 27 HB3 -0.01 -0.03 -0.14 -0.04 3.23 3.02 2kvtA18 TRP 27 HD1 -0.02 0.15 -0.09 -0.04 7.22 7.22 2kvtA18 TRP 27 HE1 -0.00 -0.02 -0.12 -0.04 10.20 10.01 2kvtA18 TRP 27 HE3 0.02 -0.04 -0.37 -0.04 7.59 7.16 2kvtA18 TRP 27 HZ2 0.00 -0.01 -0.06 -0.04 7.44 7.33 2kvtA18 TRP 27 HZ3 -0.02 0.05 -0.17 -0.04 7.13 6.94 2kvtA18 TRP 27 HH2 -0.00 0.00 -0.05 -0.04 7.19 7.10 2kvtA18 TYR 28 H 0.39 0.67 0.23 -0.55 8.29 9.03 2kvtA18 TYR 28 HA 0.10 0.34 0.94 -0.75 4.56 5.18 2kvtA18 TYR 28 HB2 0.09 0.05 0.10 -0.04 3.06 3.26 2kvtA18 TYR 28 HB3 0.06 -0.03 -0.05 -0.04 2.98 2.92 2kvtA18 TYR 28 HD2 -0.00 0.11 -0.20 -0.04 7.15 7.01 2kvtA18 TYR 28 HE2 -0.04 0.10 -0.06 -0.04 6.85 6.80 2kvtA18 GLN 29 H 0.11 0.80 0.39 -0.55 8.47 9.23 2kvtA18 GLN 29 HA 0.10 0.18 0.86 -0.75 4.36 4.74 2kvtA18 GLN 29 HB2 0.04 -0.03 0.14 -0.04 2.15 2.26 2kvtA18 GLN 29 HB3 0.01 0.04 -0.10 -0.04 2.02 1.92 2kvtA18 GLN 29 HG2 0.03 -0.01 -0.15 -0.04 2.40 2.23 2kvtA18 GLN 29 HG3 0.07 0.03 -0.16 -0.04 2.39 2.29 2kvtA18 GLN 29 HE21 -0.05 -0.02 -0.11 -0.04 6.97 6.74 2kvtA18 GLN 29 HE22 -0.03 0.01 -0.08 -0.04 7.69 7.55 2kvtA18 LEU 30 H 0.06 0.76 0.38 -0.55 8.37 9.02 2kvtA18 LEU 30 HA -0.08 0.18 0.90 -0.75 4.35 4.59 2kvtA18 LEU 30 HB2 0.01 -0.02 0.09 -0.04 1.64 1.69 2kvtA18 LEU 30 HB3 -0.04 -0.11 0.27 -0.04 1.64 1.72 2kvtA18 LEU 30 HG -0.33 0.02 -0.21 -0.04 1.64 1.08 2kvtA18 LEU 30 HD13 -0.12 0.04 -0.06 -0.04 0.93 0.75 2kvtA18 LEU 30 HD23 -0.11 -0.01 -0.20 -0.04 0.89 0.52 2kvtA18 ARG 31 H -0.36 0.73 0.43 -0.55 8.46 8.71 2kvtA18 ARG 31 HA -0.28 0.23 1.07 -0.75 4.34 4.61 2kvtA18 ARG 31 HB2 -0.60 -0.02 -0.01 -0.04 1.90 1.22 2kvtA18 ARG 31 HB3 -0.28 0.11 -0.03 -0.04 1.80 1.56 2kvtA18 ARG 31 HG2 -0.10 0.02 -0.22 -0.04 1.67 1.33 2kvtA18 ARG 31 HG3 -0.09 -0.08 -0.42 -0.04 1.67 1.03 2kvtA18 ARG 31 HD2 0.08 -0.03 -0.12 -0.04 3.22 3.11 2kvtA18 ARG 31 HD3 0.03 0.08 -0.15 -0.04 3.22 3.13 2kvtA18 ALA 32 H -0.25 0.54 0.24 -0.55 8.40 8.38 2kvtA18 ALA 32 HA -0.22 0.04 0.80 -0.75 4.34 4.21 2kvtA18 ALA 32 HB3 -0.08 0.05 0.05 -0.04 1.41 1.39 2kvtA18 ASP 33 H 0.14 0.18 0.13 -0.55 8.40 8.30 2kvtA18 ASP 33 HA 0.02 0.03 0.40 -0.75 4.63 4.33 2kvtA18 ASP 33 HB2 -0.29 0.03 0.03 -0.04 2.71 2.43 2kvtA18 ASP 33 HB3 -0.24 -0.01 0.05 -0.04 2.70 2.45 2kvtA18 HIS 34 H 0.05 0.08 -0.39 -0.55 8.41 7.61 2kvtA18 HIS 34 HA 0.08 0.32 0.43 -0.75 4.63 4.70 2kvtA18 HIS 34 HB2 0.18 -0.01 -0.01 -0.04 3.26 3.38 2kvtA18 HIS 34 HB3 0.12 0.01 0.01 -0.04 3.20 3.29 2kvtA18 HIS 34 HD2 0.05 0.23 0.01 -0.04 6.97 7.21 2kvtA18 HIS 34 HE1 0.04 -0.02 -0.06 -0.04 7.75 7.67 2kvtA18 PRO 35 HA 0.16 0.07 0.32 -0.51 4.44 4.48 2kvtA18 PRO 35 HB2 0.07 -0.04 0.09 -0.04 2.28 2.36 2kvtA18 PRO 35 HB3 0.07 0.02 0.07 -0.04 2.02 2.14 2kvtA18 PRO 35 HG2 0.07 0.02 0.09 -0.04 2.03 2.16 2kvtA18 PRO 35 HG3 0.09 0.05 0.07 -0.04 2.03 2.19 2kvtA18 PRO 35 HD2 0.09 0.03 0.13 -0.04 3.68 3.88 2kvtA18 PRO 35 HD3 0.15 0.18 0.41 -0.04 3.65 4.35 2kvtA18 LYS 36 H 0.07 0.13 0.01 -0.55 8.42 8.08 2kvtA18 LYS 36 HA 0.08 0.29 0.96 -0.75 4.32 4.89 2kvtA18 LYS 36 HB2 0.03 -0.04 0.01 -0.04 1.87 1.83 2kvtA18 LYS 36 HB3 0.03 -0.03 0.05 -0.04 1.79 1.80 2kvtA18 LYS 36 HG2 0.05 0.09 -0.07 -0.04 1.46 1.48 2kvtA18 LYS 36 HG3 0.04 -0.05 -0.12 -0.04 1.46 1.29 2kvtA18 LYS 36 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 2kvtA18 LYS 36 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 2kvtA18 LYS 36 HE2 0.02 0.02 -0.03 -0.04 2.99 2.97 2kvtA18 LYS 36 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 2kvtA18 PRO 37 HA 0.03 0.05 0.43 -0.51 4.44 4.44 2kvtA18 PRO 37 HB2 0.03 -0.03 0.02 -0.04 2.28 2.26 2kvtA18 PRO 37 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 2kvtA18 PRO 37 HG2 0.02 -0.01 0.11 -0.04 2.03 2.11 2kvtA18 PRO 37 HG3 0.01 0.09 0.15 -0.04 2.03 2.25 2kvtA18 PRO 37 HD2 0.03 0.01 0.22 -0.04 3.68 3.90 2kvtA18 PRO 37 HD3 0.05 0.26 0.31 -0.04 3.65 4.24 2kvtA18 ASP 38 H 0.03 0.05 -0.43 -0.55 8.40 7.50 2kvtA18 ASP 38 HA 0.03 0.19 0.63 -0.75 4.63 4.72 2kvtA18 ASP 38 HB2 0.01 -0.00 0.11 -0.04 2.71 2.78 2kvtA18 ASP 38 HB3 0.02 -0.01 -0.02 -0.04 2.70 2.64 2kvtA18 SER 39 H 0.01 0.63 -0.46 -0.55 8.46 8.09 2kvtA18 SER 39 HA -0.01 -0.03 0.42 -0.75 4.49 4.12 2kvtA18 SER 39 HB2 0.03 -0.24 0.06 -0.04 3.95 3.75 2kvtA18 SER 39 HB3 -0.00 0.24 0.06 -0.04 3.93 4.18 2kvtA18 LEU 40 H -0.03 0.18 0.21 -0.55 8.37 8.18 2kvtA18 LEU 40 HA -0.08 0.13 0.78 -0.75 4.35 4.43 2kvtA18 LEU 40 HB2 -0.04 0.03 -0.01 -0.04 1.64 1.58 2kvtA18 LEU 40 HB3 -0.04 -0.02 0.14 -0.04 1.64 1.69 2kvtA18 LEU 40 HG -0.04 -0.01 -0.37 -0.04 1.64 1.17 2kvtA18 LEU 40 HD13 -0.04 0.04 -0.18 -0.04 0.93 0.71 2kvtA18 LEU 40 HD23 -0.05 -0.02 -0.10 -0.04 0.89 0.68 2kvtA18 ILE 41 H -0.13 0.63 0.33 -0.55 8.25 8.54 2kvtA18 ILE 41 HA -0.04 0.05 0.42 -0.75 4.18 3.85 2kvtA18 ILE 41 HB -0.17 -0.00 0.16 -0.04 1.89 1.84 2kvtA18 ILE 41 HG12 -0.28 0.08 -0.01 -0.04 1.49 1.24 2kvtA18 ILE 41 HG13 -0.72 -0.02 -0.11 -0.04 1.21 0.32 2kvtA18 ILE 41 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.74 2kvtA18 ILE 41 HD13 -0.04 -0.00 -0.11 -0.04 0.88 0.69 2kvtA18 SER 42 H -0.04 0.28 0.19 -0.55 8.46 8.35 2kvtA18 SER 42 HA -0.03 0.10 0.58 -0.75 4.49 4.39 2kvtA18 SER 42 HB2 0.05 0.17 -0.15 -0.04 3.95 3.97 2kvtA18 SER 42 HB3 0.14 -0.06 -0.10 -0.04 3.93 3.87 2kvtA18 GLU 43 H -0.10 0.19 0.14 -0.55 8.60 8.29 2kvtA18 GLU 43 HA 0.13 0.29 0.99 -0.75 4.29 4.96 2kvtA18 GLU 43 HB2 -0.08 -0.01 0.05 -0.04 2.09 2.01 2kvtA18 GLU 43 HB3 0.18 -0.01 -0.11 -0.04 1.99 2.02 2kvtA18 GLU 43 HG2 0.02 0.02 -0.17 -0.04 2.34 2.17 2kvtA18 GLU 43 HG3 -0.06 -0.02 -0.19 -0.04 2.34 2.04 2kvtA18 HIS 44 H 0.36 0.66 0.27 -0.55 8.41 9.16 2kvtA18 HIS 44 HA 0.25 0.20 0.83 -0.75 4.63 5.16 2kvtA18 HIS 44 HB2 0.09 0.03 0.02 -0.04 3.26 3.36 2kvtA18 HIS 44 HB3 0.04 -0.13 0.07 -0.04 3.20 3.14 2kvtA18 HIS 44 HD2 0.06 0.05 -0.41 -0.04 6.97 6.63 2kvtA18 HIS 44 HE1 0.04 0.00 -0.05 -0.04 7.75 7.70 2kvtA18 PRO 45 HA -0.73 0.17 0.52 -0.51 4.44 3.89 2kvtA18 PRO 45 HB2 -0.36 0.03 0.03 -0.04 2.28 1.94 2kvtA18 PRO 45 HB3 -1.02 0.05 0.09 -0.04 2.02 1.10 2kvtA18 PRO 45 HG2 -0.09 -0.02 0.09 -0.04 2.03 1.97 2kvtA18 PRO 45 HG3 -0.12 0.08 0.08 -0.04 2.03 2.03 2kvtA18 PRO 45 HD2 0.14 0.08 0.26 -0.04 3.68 4.12 2kvtA18 PRO 45 HD3 0.14 0.19 0.16 -0.04 3.65 4.10 2kvtA18 THR 46 H -0.02 0.09 -0.11 -0.55 8.28 7.70 2kvtA18 THR 46 HA -0.14 0.27 0.96 -0.75 4.39 4.73 2kvtA18 THR 46 HB -0.12 -0.04 0.11 -0.04 4.32 4.23 2kvtA18 THR 46 HG23 -0.07 0.04 -0.05 -0.04 1.22 1.09 2kvtA18 ALA 47 H -0.46 0.26 0.15 -0.55 8.40 7.79 2kvtA18 ALA 47 HA -0.85 0.13 0.41 -0.75 4.34 3.27 2kvtA18 ALA 47 HB3 -0.45 0.05 0.08 -0.04 1.41 1.04 2kvtA18 GLN 48 H -0.19 0.09 -0.18 -0.55 8.47 7.64 2kvtA18 GLN 48 HA -0.11 0.11 0.36 -0.75 4.36 3.97 2kvtA18 GLN 48 HB2 -0.10 -0.02 0.10 -0.04 2.15 2.09 2kvtA18 GLN 48 HB3 -0.08 0.05 -0.04 -0.04 2.02 1.90 2kvtA18 GLN 48 HG2 -0.07 0.01 0.04 -0.04 2.40 2.34 2kvtA18 GLN 48 HG3 -0.06 0.04 0.01 -0.04 2.39 2.34 2kvtA18 GLN 48 HE21 -0.04 0.04 -0.02 -0.04 6.97 6.90 2kvtA18 GLN 48 HE22 -0.04 0.01 -0.01 -0.04 7.69 7.61 2kvtA18 GLU 49 H -0.14 0.08 -0.24 -0.55 8.60 7.76 2kvtA18 GLU 49 HA -0.19 0.08 0.41 -0.75 4.29 3.83 2kvtA18 GLU 49 HB2 -0.12 0.10 0.08 -0.04 2.09 2.11 2kvtA18 GLU 49 HB3 -0.64 0.07 -0.02 -0.04 1.99 1.36 2kvtA18 GLU 49 HG2 -0.05 0.06 0.03 -0.04 2.34 2.34 2kvtA18 GLU 49 HG3 -0.06 -0.10 0.05 -0.04 2.34 2.19 2kvtA18 ALA 50 H -0.17 0.28 -0.31 -0.55 8.40 7.66 2kvtA18 ALA 50 HA -0.09 0.07 0.34 -0.75 4.34 3.91 2kvtA18 ALA 50 HB3 0.00 0.04 0.02 -0.04 1.41 1.43 2kvtA18 MET 51 H -0.12 0.58 -0.12 -0.55 8.47 8.27 2kvtA18 MET 51 HA -0.03 0.04 0.47 -0.75 4.52 4.25 2kvtA18 MET 51 HB2 -0.07 0.07 0.17 -0.04 2.15 2.27 2kvtA18 MET 51 HB3 -0.04 -0.01 0.01 -0.04 2.03 1.96 2kvtA18 MET 51 HG2 -0.04 -0.02 0.01 -0.04 2.63 2.54 2kvtA18 MET 51 HG3 -0.10 0.23 0.03 -0.04 2.56 2.69 2kvtA18 MET 51 HE3 -0.06 -0.02 -0.06 -0.04 2.10 1.93 2kvtA18 ASP 52 H -0.09 0.60 -0.03 -0.55 8.40 8.33 2kvtA18 ASP 52 HA -0.03 0.02 0.42 -0.75 4.63 4.29 2kvtA18 ASP 52 HB2 -0.10 0.06 0.15 -0.04 2.71 2.78 2kvtA18 ASP 52 HB3 -0.05 -0.00 -0.01 -0.04 2.70 2.60 2kvtA18 ALA 53 H -0.12 0.54 -0.27 -0.55 8.40 8.00 2kvtA18 ALA 53 HA -0.00 0.04 0.41 -0.75 4.34 4.04 2kvtA18 ALA 53 HB3 -0.07 0.02 0.05 -0.04 1.41 1.37 2kvtA18 LYS 54 H -0.02 0.53 -0.19 -0.55 8.42 8.18 2kvtA18 LYS 54 HA 0.03 0.01 0.37 -0.75 4.32 3.97 2kvtA18 LYS 54 HB2 -0.00 -0.01 0.05 -0.04 1.87 1.87 2kvtA18 LYS 54 HB3 0.00 0.10 0.23 -0.04 1.79 2.08 2kvtA18 LYS 54 HG2 0.04 0.02 -0.24 -0.04 1.46 1.24 2kvtA18 LYS 54 HG3 0.04 -0.06 -0.09 -0.04 1.46 1.31 2kvtA18 LYS 54 HD2 0.04 -0.08 -0.12 -0.04 1.69 1.49 2kvtA18 LYS 54 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2kvtA18 LYS 54 HE2 0.05 -0.05 0.02 -0.04 2.99 2.97 2kvtA18 LYS 54 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 2kvtA18 LYS 55 H 0.01 0.65 -0.03 -0.55 8.42 8.50 2kvtA18 LYS 55 HA 0.03 0.03 0.39 -0.75 4.32 4.02 2kvtA18 LYS 55 HB2 0.01 -0.02 0.05 -0.04 1.87 1.87 2kvtA18 LYS 55 HB3 0.00 -0.02 0.10 -0.04 1.79 1.83 2kvtA18 LYS 55 HG2 -0.01 0.08 0.19 -0.04 1.46 1.69 2kvtA18 LYS 55 HG3 0.00 0.09 -0.12 -0.04 1.46 1.40 2kvtA18 LYS 55 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 2kvtA18 LYS 55 HD3 -0.01 -0.05 -0.06 -0.04 1.68 1.52 2kvtA18 LYS 55 HE2 -0.02 -0.09 0.03 -0.04 2.99 2.86 2kvtA18 LYS 55 HE3 -0.01 0.05 -0.00 -0.04 2.99 2.99 2kvtA18 ARG 56 H 0.03 0.39 -0.37 -0.55 8.46 7.96 2kvtA18 ARG 56 HA 0.02 0.16 0.49 -0.75 4.34 4.25 2kvtA18 ARG 56 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 2kvtA18 ARG 56 HB3 0.04 0.03 0.04 -0.04 1.80 1.87 2kvtA18 ARG 56 HG2 0.02 -0.02 -0.02 -0.04 1.67 1.62 2kvtA18 ARG 56 HG3 0.01 -0.00 0.07 -0.04 1.67 1.71 2kvtA18 ARG 56 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 2kvtA18 ARG 56 HD3 0.03 -0.01 -0.05 -0.04 3.22 3.15 2kvtA18 TYR 57 H 0.14 0.38 -0.30 -0.55 8.29 7.97 2kvtA18 TYR 57 HA -0.00 0.02 0.50 -0.75 4.56 4.32 2kvtA18 TYR 57 HB2 -0.00 0.02 0.06 -0.04 3.06 3.09 2kvtA18 TYR 57 HB3 -0.01 0.06 0.12 -0.04 2.98 3.12 2kvtA18 TYR 57 HD2 -0.00 -0.02 -0.19 -0.04 7.15 6.90 2kvtA18 TYR 57 HE2 0.01 -0.01 -0.13 -0.04 6.85 6.68 2kvtA18 GLU 58 H 0.12 0.43 -0.12 -0.55 8.60 8.48 2kvtA18 GLU 58 HA -0.06 0.09 0.44 -0.75 4.29 4.00 2kvtA18 GLU 58 HB2 0.04 -0.01 0.11 -0.04 2.09 2.18 2kvtA18 GLU 58 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 2kvtA18 GLU 58 HG2 0.11 0.04 0.03 -0.04 2.34 2.48 2kvtA18 GLU 58 HG3 0.17 0.11 0.06 -0.04 2.34 2.64 2kvtA18 ASP 59 H 0.00 0.37 -0.29 -0.55 8.40 7.94 2kvtA18 ASP 59 HA -0.03 0.17 0.86 -0.75 4.63 4.88 2kvtA18 ASP 59 HB2 -0.00 0.09 0.21 -0.04 2.71 2.97 2kvtA18 ASP 59 HB3 -0.01 -0.08 0.06 -0.04 2.70 2.64 2kvtA18 PRO 60 HA -0.03 0.13 0.53 -0.51 4.44 4.56 2kvtA18 PRO 60 HB2 -0.06 0.05 0.05 -0.04 2.28 2.28 2kvtA18 PRO 60 HB3 -0.10 0.11 0.07 -0.04 2.02 2.05 2kvtA18 PRO 60 HG2 -0.06 -0.07 0.07 -0.04 2.03 1.93 2kvtA18 PRO 60 HG3 -0.12 0.06 0.03 -0.04 2.03 1.96 2kvtA18 PRO 60 HD2 -0.05 0.02 0.11 -0.04 3.68 3.72 2kvtA18 PRO 60 HD3 -0.10 0.31 -0.51 -0.04 3.65 3.31 2kvtA18 ASP 61 H -0.01 0.19 0.19 -0.55 8.40 8.22 2kvtA18 ASP 61 HA -0.00 0.16 0.64 -0.75 4.63 4.68 2kvtA18 ASP 61 HB2 0.00 -0.03 0.08 -0.04 2.71 2.72 2kvtA18 ASP 61 HB3 0.00 -0.03 0.17 -0.04 2.70 2.80 2kvtA18 LYS 62 H -0.02 0.24 -0.45 -0.55 8.42 7.63 2kvtA18 LYS 62 HA -0.01 0.10 0.69 -0.75 4.32 4.35 2kvtA18 LYS 62 HB2 -0.00 0.06 -0.29 -0.04 1.87 1.59 2kvtA18 LYS 62 HB3 -0.01 0.03 -0.09 -0.04 1.79 1.68 2kvtA18 LYS 62 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.40 2kvtA18 LYS 62 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.40 2kvtA18 LYS 62 HD2 -0.00 -0.03 0.15 -0.04 1.69 1.76 2kvtA18 LYS 62 HD3 0.00 0.05 0.04 -0.04 1.68 1.74 2kvtA18 LYS 62 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2kvtA18 LYS 62 HE3 -0.00 -0.03 0.04 -0.04 2.99 2.95 2kvtA18 GLU 63 H -0.03 0.14 0.10 -0.55 8.60 8.26 2kvtA18 GLU 63 HA -0.05 0.01 0.26 -0.75 4.29 3.76 2kvtA18 GLU 63 HB2 -0.04 0.26 -0.11 -0.04 2.09 2.16 2kvtA18 GLU 63 HB3 -0.04 -0.01 0.19 -0.04 1.99 2.09 2kvtA18 GLU 63 HG2 -0.02 -0.10 -0.19 -0.04 2.34 1.99 2kvtA18 GLU 63 HG3 -0.02 0.05 -0.07 -0.04 2.34 2.26 2kvtA18 LEU 64 H -0.09 -0.00 -0.34 -0.55 8.37 7.40 2kvtA18 LEU 64 HA -0.13 0.20 0.46 -0.75 4.35 4.12 2kvtA18 LEU 64 HB2 -0.16 -0.08 0.07 -0.04 1.64 1.43 2kvtA18 LEU 64 HB3 -0.16 0.03 -0.03 -0.04 1.64 1.44 2kvtA18 LEU 64 HG -0.04 -0.11 -0.33 -0.04 1.64 1.12 2kvtA18 LEU 64 HD13 0.05 0.02 -0.06 -0.04 0.93 0.89 2kvtA18 LEU 64 HD23 -0.04 0.09 -0.08 -0.04 0.89 0.82 2kvtA18 GLU 65 H -0.13 0.41 0.16 -0.55 8.60 8.50 2kvtA18 GLU 65 HA -0.18 -0.04 0.51 -0.75 4.29 3.83 2kvtA18 GLU 65 HB2 -0.06 -0.01 0.10 -0.04 2.09 2.07 2kvtA18 GLU 65 HB3 -0.05 0.03 0.18 -0.04 1.99 2.10 2kvtA18 GLU 65 HG2 -0.01 0.08 -0.25 -0.04 2.34 2.12 2kvtA18 GLU 65 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.23 2kvtA18 HIS 66 H -0.22 0.08 0.21 -0.55 8.41 7.94 2kvtA18 HIS 66 HA -0.03 0.10 0.46 -0.75 4.63 4.41 2kvtA18 HIS 66 HB2 -0.10 -0.04 0.03 -0.04 3.26 3.11 2kvtA18 HIS 66 HB3 -0.25 -0.01 0.07 -0.04 3.20 2.97 2kvtA18 HIS 66 HD2 -0.03 -0.08 0.05 -0.04 6.97 6.87 2kvtA18 HIS 66 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.64 2kvtA18 HIS 67 H -0.03 0.10 0.13 -0.55 8.41 8.06 2kvtA18 HIS 67 HA 0.10 0.03 0.41 -0.75 4.63 4.42 2kvtA18 HIS 67 HB2 0.08 0.05 -0.00 -0.04 3.26 3.35 2kvtA18 HIS 67 HB3 0.07 0.04 0.12 -0.04 3.20 3.39 2kvtA18 HIS 67 HD2 0.05 -0.02 -0.17 -0.04 6.97 6.80 2kvtA18 HIS 67 HE1 0.03 0.01 0.03 -0.04 7.75 7.77 2kvtA18 HIS 68 H 0.23 0.10 0.17 -0.55 8.41 8.37 2kvtA18 HIS 68 HA 0.08 0.06 0.53 -0.75 4.63 4.55 2kvtA18 HIS 68 HB2 0.05 0.04 0.10 -0.04 3.26 3.41 2kvtA18 HIS 68 HB3 0.06 -0.03 0.06 -0.04 3.20 3.25 2kvtA18 HIS 68 HD2 0.05 0.00 0.03 -0.04 6.97 7.00 2kvtA18 HIS 68 HE1 0.08 -0.02 -0.03 -0.04 7.75 7.74 2kvtA18 HIS 69 H -0.30 0.09 0.12 -0.55 8.41 7.78 2kvtA18 HIS 69 HA 0.01 -0.01 0.33 -0.75 4.63 4.21 2kvtA18 HIS 69 HB2 -0.13 -0.00 0.13 -0.04 3.26 3.21 2kvtA18 HIS 69 HB3 -0.31 -0.04 0.11 -0.04 3.20 2.92 2kvtA18 HIS 69 HD2 0.00 -0.03 0.02 -0.04 6.97 6.92 2kvtA18 HIS 69 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.64 2kvtA18 HIS 70 H -0.10 0.06 0.17 -0.55 8.41 8.00 2kvtA18 HIS 70 HA -0.02 0.01 0.36 -0.75 4.63 4.21 2kvtA18 HIS 70 HB2 -0.08 0.04 0.15 -0.04 3.26 3.33 2kvtA18 HIS 70 HB3 -0.19 0.00 0.12 -0.04 3.20 3.08 2kvtA18 HIS 70 HD2 -0.05 0.02 -0.22 -0.04 6.97 6.68 2kvtA18 HIS 70 HE1 0.00 0.01 -0.00 -0.04 7.75 7.72 2kvtA18 HIS 71 H -0.24 0.09 0.11 -0.55 8.41 7.81 2kvtA18 HIS 71 HA -0.04 0.14 0.24 -0.75 4.63 4.22 2kvtA18 HIS 71 HB2 -0.04 0.04 0.08 -0.04 3.26 3.30 2kvtA18 HIS 71 HB3 -0.17 -0.01 0.10 -0.04 3.20 3.07 2kvtA18 HIS 71 HD2 0.02 0.01 0.02 -0.04 6.97 6.97 2kvtA18 HIS 71 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71