============================================================================= 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 -12.932 -11.384 -5.420 -99.200 -91.000 TYR 12 0.840 -1.807 -7.275 3.417 -99.200 -91.000 TRP 27 1.040 7.781 6.445 -0.842 -99.200 -91.000 TRP6 27 1.020 6.433 6.970 -2.703 -99.200 -91.000 TYR 28 0.840 1.823 5.203 4.708 -99.200 -91.000 HIS 34 0.900 -8.798 -13.149 -0.541 -99.200 -91.000 HIS 44 0.900 -1.366 5.673 -4.064 -99.200 -91.000 TYR 57 0.840 -8.937 -5.847 -3.640 -99.200 -91.000 HIS 66 0.900 -8.596 -10.688 -16.567 -99.200 -91.000 HIS 67 0.900 -12.112 -17.942 -15.988 -99.200 -91.000 HIS 68 0.900 -13.302 -18.429 -23.991 -99.200 -91.000 HIS 69 0.900 -20.536 -17.086 -24.810 -99.200 -91.000 HIS 70 0.900 -16.995 -20.751 -17.155 -99.200 -91.000 HIS 71 0.900 -23.580 -19.792 -18.627 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvtA7 MET 1 HA -0.02 -0.03 0.19 -0.75 4.52 3.91 2kvtA7 MET 1 HB2 -0.01 -0.03 0.03 -0.04 2.15 2.09 2kvtA7 MET 1 HB3 -0.02 -0.02 0.01 -0.04 2.03 1.97 2kvtA7 MET 1 HG2 -0.02 0.02 -0.36 -0.04 2.63 2.23 2kvtA7 MET 1 HG3 -0.01 -0.01 -0.04 -0.04 2.56 2.46 2kvtA7 MET 1 HE3 -0.01 0.00 -0.05 -0.04 2.10 1.99 2kvtA7 PRO 2 HA -0.03 0.11 0.36 -0.51 4.44 4.37 2kvtA7 PRO 2 HB2 -0.02 -0.01 0.18 -0.04 2.28 2.39 2kvtA7 PRO 2 HB3 -0.02 0.02 0.10 -0.04 2.02 2.08 2kvtA7 PRO 2 HG2 -0.02 0.01 0.11 -0.04 2.03 2.09 2kvtA7 PRO 2 HG3 -0.01 0.00 0.09 -0.04 2.03 2.07 2kvtA7 PRO 2 HD2 -0.02 0.07 0.12 -0.04 3.68 3.81 2kvtA7 PRO 2 HD3 -0.02 0.11 0.12 -0.04 3.65 3.83 2kvtA7 THR 3 H -0.04 0.61 0.31 -0.55 8.28 8.62 2kvtA7 THR 3 HA -0.03 0.06 0.84 -0.75 4.39 4.51 2kvtA7 THR 3 HB -0.04 0.05 0.20 -0.04 4.32 4.49 2kvtA7 THR 3 HG23 -0.03 -0.01 -0.11 -0.04 1.22 1.03 2kvtA7 LYS 4 H -0.03 0.17 -0.01 -0.55 8.42 7.99 2kvtA7 LYS 4 HA -0.06 0.07 0.27 -0.75 4.32 3.85 2kvtA7 LYS 4 HB2 -0.03 0.05 -0.02 -0.04 1.87 1.82 2kvtA7 LYS 4 HB3 -0.03 -0.02 0.06 -0.04 1.79 1.76 2kvtA7 LYS 4 HG2 -0.02 -0.01 0.11 -0.04 1.46 1.50 2kvtA7 LYS 4 HG3 -0.02 0.00 0.10 -0.04 1.46 1.50 2kvtA7 LYS 4 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.62 2kvtA7 LYS 4 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 2kvtA7 LYS 4 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2kvtA7 LYS 4 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 2kvtA7 PRO 5 HA -0.08 0.12 0.72 -0.51 4.44 4.69 2kvtA7 PRO 5 HB2 -0.63 -0.03 0.12 -0.04 2.28 1.70 2kvtA7 PRO 5 HB3 -0.28 0.05 0.15 -0.04 2.02 1.90 2kvtA7 PRO 5 HG2 -0.30 0.05 0.11 -0.04 2.03 1.86 2kvtA7 PRO 5 HG3 -0.28 0.06 0.16 -0.04 2.03 1.93 2kvtA7 PRO 5 HD2 -0.12 -0.03 0.22 -0.04 3.68 3.71 2kvtA7 PRO 5 HD3 -0.12 0.39 0.31 -0.04 3.65 4.18 2kvtA7 PRO 6 HA 0.02 0.08 0.42 -0.51 4.44 4.45 2kvtA7 PRO 6 HB2 0.11 -0.00 0.07 -0.04 2.28 2.41 2kvtA7 PRO 6 HB3 0.07 0.01 0.10 -0.04 2.02 2.15 2kvtA7 PRO 6 HG2 0.30 0.02 -0.01 -0.04 2.03 2.31 2kvtA7 PRO 6 HG3 0.12 0.01 0.06 -0.04 2.03 2.17 2kvtA7 PRO 6 HD2 0.10 0.10 0.22 -0.04 3.68 4.06 2kvtA7 PRO 6 HD3 0.04 0.17 0.20 -0.04 3.65 4.02 2kvtA7 TYR 7 H -0.19 0.12 -0.58 -0.55 8.29 7.09 2kvtA7 TYR 7 HA -0.10 0.16 0.72 -0.75 4.56 4.60 2kvtA7 TYR 7 HB2 -0.15 0.06 -0.01 -0.04 3.06 2.91 2kvtA7 TYR 7 HB3 -0.03 -0.02 -0.23 -0.04 2.98 2.65 2kvtA7 TYR 7 HD2 -0.08 0.06 -0.23 -0.04 7.15 6.86 2kvtA7 TYR 7 HE2 -0.12 0.01 -0.05 -0.04 6.85 6.65 2kvtA7 PRO 8 HA -0.18 0.07 0.54 -0.51 4.44 4.35 2kvtA7 PRO 8 HB2 -0.15 -0.01 0.05 -0.04 2.28 2.13 2kvtA7 PRO 8 HB3 -0.04 0.02 0.05 -0.04 2.02 2.01 2kvtA7 PRO 8 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 2kvtA7 PRO 8 HG3 -0.05 0.04 0.04 -0.04 2.03 2.02 2kvtA7 PRO 8 HD2 -0.55 0.09 0.18 -0.04 3.68 3.37 2kvtA7 PRO 8 HD3 -0.07 0.16 0.16 -0.04 3.65 3.85 2kvtA7 ARG 9 H -0.17 0.17 0.14 -0.55 8.46 8.04 2kvtA7 ARG 9 HA 0.14 0.14 0.82 -0.75 4.34 4.69 2kvtA7 ARG 9 HB2 -0.24 0.17 0.13 -0.04 1.90 1.92 2kvtA7 ARG 9 HB3 -0.37 -0.01 0.02 -0.04 1.80 1.40 2kvtA7 ARG 9 HG2 -0.33 -0.02 0.19 -0.04 1.67 1.48 2kvtA7 ARG 9 HG3 -0.13 -0.07 0.26 -0.04 1.67 1.69 2kvtA7 ARG 9 HD2 -0.19 -0.06 0.11 -0.04 3.22 3.04 2kvtA7 ARG 9 HD3 -0.15 0.44 0.18 -0.04 3.22 3.64 2kvtA7 GLU 10 H 0.42 0.34 0.07 -0.55 8.60 8.88 2kvtA7 GLU 10 HA 0.27 0.14 0.50 -0.75 4.29 4.45 2kvtA7 GLU 10 HB2 0.14 -0.00 0.09 -0.04 2.09 2.29 2kvtA7 GLU 10 HB3 0.12 0.11 -0.07 -0.04 1.99 2.10 2kvtA7 GLU 10 HG2 0.20 -0.04 -0.23 -0.04 2.34 2.23 2kvtA7 GLU 10 HG3 0.21 -0.02 -0.17 -0.04 2.34 2.32 2kvtA7 ALA 11 H 0.15 0.18 0.17 -0.55 8.40 8.35 2kvtA7 ALA 11 HA 0.07 0.06 1.03 -0.75 4.34 4.74 2kvtA7 ALA 11 HB3 -0.23 0.04 -0.08 -0.04 1.41 1.10 2kvtA7 TYR 12 H -0.25 0.89 0.40 -0.55 8.29 8.78 2kvtA7 TYR 12 HA 0.02 0.07 0.77 -0.75 4.56 4.67 2kvtA7 TYR 12 HB2 0.02 -0.00 0.03 -0.04 3.06 3.06 2kvtA7 TYR 12 HB3 0.02 0.04 -0.12 -0.04 2.98 2.88 2kvtA7 TYR 12 HD2 0.00 -0.05 -0.19 -0.04 7.15 6.87 2kvtA7 TYR 12 HE2 -0.02 -0.03 -0.21 -0.04 6.85 6.55 2kvtA7 ILE 13 H 0.13 0.14 0.13 -0.55 8.25 8.10 2kvtA7 ILE 13 HA 0.02 0.11 0.70 -0.75 4.18 4.26 2kvtA7 ILE 13 HB 0.12 -0.01 0.09 -0.04 1.89 2.05 2kvtA7 ILE 13 HG12 0.03 0.03 -0.17 -0.04 1.49 1.35 2kvtA7 ILE 13 HG13 0.05 -0.02 -0.07 -0.04 1.21 1.12 2kvtA7 ILE 13 HG23 0.21 -0.01 -0.24 -0.04 0.93 0.85 2kvtA7 ILE 13 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.74 2kvtA7 VAL 14 H 0.04 0.67 0.27 -0.55 8.24 8.67 2kvtA7 VAL 14 HA 0.11 0.13 0.89 -0.75 4.13 4.51 2kvtA7 VAL 14 HB 0.03 0.03 0.18 -0.04 2.12 2.32 2kvtA7 VAL 14 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.85 2kvtA7 VAL 14 HG23 0.12 0.03 -0.08 -0.04 0.95 0.97 2kvtA7 THR 15 H 0.04 0.17 0.16 -0.55 8.28 8.11 2kvtA7 THR 15 HA -0.17 0.19 0.87 -0.75 4.39 4.52 2kvtA7 THR 15 HB -0.16 0.05 0.03 -0.04 4.32 4.19 2kvtA7 THR 15 HG23 -0.05 0.00 -0.05 -0.04 1.22 1.07 2kvtA7 ILE 16 H -0.06 0.72 0.42 -0.55 8.25 8.78 2kvtA7 ILE 16 HA -0.01 0.18 0.86 -0.75 4.18 4.46 2kvtA7 ILE 16 HB -0.00 -0.03 0.08 -0.04 1.89 1.90 2kvtA7 ILE 16 HG12 0.08 0.02 -0.16 -0.04 1.49 1.39 2kvtA7 ILE 16 HG13 0.11 -0.04 -0.34 -0.04 1.21 0.91 2kvtA7 ILE 16 HG23 0.00 0.01 -0.21 -0.04 0.93 0.69 2kvtA7 ILE 16 HD13 -0.05 -0.00 -0.15 -0.04 0.88 0.64 2kvtA7 GLU 17 H 0.01 0.21 0.13 -0.55 8.60 8.41 2kvtA7 GLU 17 HA 0.11 0.29 0.93 -0.75 4.29 4.87 2kvtA7 GLU 17 HB2 0.02 -0.02 0.02 -0.04 2.09 2.07 2kvtA7 GLU 17 HB3 0.04 -0.01 -0.09 -0.04 1.99 1.90 2kvtA7 GLU 17 HG2 0.01 0.04 -0.18 -0.04 2.34 2.17 2kvtA7 GLU 17 HG3 -0.01 -0.04 -0.44 -0.04 2.34 1.81 2kvtA7 LYS 18 H 0.20 0.60 0.28 -0.55 8.42 8.95 2kvtA7 LYS 18 HA -0.02 0.21 0.81 -0.75 4.32 4.56 2kvtA7 LYS 18 HB2 0.07 0.02 0.05 -0.04 1.87 1.97 2kvtA7 LYS 18 HB3 -0.10 -0.04 0.13 -0.04 1.79 1.74 2kvtA7 LYS 18 HG2 -0.22 0.04 -0.09 -0.04 1.46 1.15 2kvtA7 LYS 18 HG3 -0.20 -0.04 -0.17 -0.04 1.46 1.00 2kvtA7 LYS 18 HD2 -1.51 0.01 -0.07 -0.04 1.69 0.08 2kvtA7 LYS 18 HD3 -0.56 0.01 -0.04 -0.04 1.68 1.05 2kvtA7 LYS 18 HE2 -0.87 -0.03 -0.14 -0.04 2.99 1.91 2kvtA7 LYS 18 HE3 -1.39 0.00 -0.09 -0.04 2.99 1.47 2kvtA7 GLY 19 H -0.01 0.13 0.15 -0.55 8.43 8.15 2kvtA7 GLY 19 HA2 0.02 -0.01 0.32 -0.51 4.01 3.83 2kvtA7 GLY 19 HA3 0.04 0.20 0.83 -0.51 4.01 4.58 2kvtA7 LYS 20 H 0.02 0.61 0.23 -0.55 8.42 8.72 2kvtA7 LYS 20 HA 0.00 0.17 0.70 -0.75 4.32 4.44 2kvtA7 LYS 20 HB2 0.01 -0.02 0.06 -0.04 1.87 1.88 2kvtA7 LYS 20 HB3 0.01 0.05 0.05 -0.04 1.79 1.85 2kvtA7 LYS 20 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 2kvtA7 LYS 20 HG3 0.01 0.02 -0.07 -0.04 1.46 1.38 2kvtA7 LYS 20 HD2 0.02 -0.19 -0.03 -0.04 1.69 1.45 2kvtA7 LYS 20 HD3 0.02 0.09 0.09 -0.04 1.68 1.84 2kvtA7 LYS 20 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 2kvtA7 LYS 20 HE3 0.01 0.00 0.00 -0.04 2.99 2.97 2kvtA7 PRO 21 HA 0.00 0.03 0.39 -0.51 4.44 4.36 2kvtA7 PRO 21 HB2 0.00 0.01 0.14 -0.04 2.28 2.39 2kvtA7 PRO 21 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 2kvtA7 PRO 21 HG2 -0.00 0.04 0.09 -0.04 2.03 2.11 2kvtA7 PRO 21 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 2kvtA7 PRO 21 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 2kvtA7 PRO 21 HD3 -0.00 0.20 0.20 -0.04 3.65 4.00 2kvtA7 GLY 22 H 0.01 0.16 0.10 -0.55 8.43 8.15 2kvtA7 GLY 22 HA2 0.01 -0.01 0.39 -0.51 4.01 3.89 2kvtA7 GLY 22 HA3 0.01 0.17 0.70 -0.51 4.01 4.38 2kvtA7 GLN 23 H 0.01 0.23 -0.88 -0.55 8.47 7.29 2kvtA7 GLN 23 HA 0.01 0.15 0.82 -0.75 4.36 4.59 2kvtA7 GLN 23 HB2 0.01 -0.06 0.11 -0.04 2.15 2.17 2kvtA7 GLN 23 HB3 0.02 -0.00 0.12 -0.04 2.02 2.12 2kvtA7 GLN 23 HG2 0.01 0.00 -0.11 -0.04 2.40 2.26 2kvtA7 GLN 23 HG3 0.01 -0.02 -0.00 -0.04 2.39 2.34 2kvtA7 GLN 23 HE21 0.01 -0.00 -0.40 -0.04 6.97 6.54 2kvtA7 GLN 23 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2kvtA7 THR 24 H 0.02 0.23 -0.18 -0.55 8.28 7.81 2kvtA7 THR 24 HA 0.04 0.29 0.79 -0.75 4.39 4.75 2kvtA7 THR 24 HB 0.04 -0.07 -0.05 -0.04 4.32 4.20 2kvtA7 THR 24 HG23 0.02 -0.02 -0.28 -0.04 1.22 0.90 2kvtA7 VAL 25 H 0.11 0.60 0.26 -0.55 8.24 8.66 2kvtA7 VAL 25 HA 0.06 0.14 0.88 -0.75 4.13 4.45 2kvtA7 VAL 25 HB 0.34 -0.10 0.03 -0.04 2.12 2.35 2kvtA7 VAL 25 HG13 0.05 0.03 -0.10 -0.04 0.97 0.91 2kvtA7 VAL 25 HG23 0.11 0.02 -0.19 -0.04 0.95 0.85 2kvtA7 THR 26 H -0.01 0.14 0.14 -0.55 8.28 8.00 2kvtA7 THR 26 HA -0.01 0.14 0.57 -0.75 4.39 4.34 2kvtA7 THR 26 HB -0.07 -0.01 0.19 -0.04 4.32 4.39 2kvtA7 THR 26 HG23 -0.26 0.01 -0.10 -0.04 1.22 0.83 2kvtA7 TRP 27 H 0.06 0.74 0.45 -0.55 7.97 8.68 2kvtA7 TRP 27 HA 0.03 0.17 0.84 -0.75 4.62 4.90 2kvtA7 TRP 27 HB2 -0.05 -0.03 -0.09 -0.04 3.23 3.02 2kvtA7 TRP 27 HB3 -0.01 -0.03 -0.13 -0.04 3.23 3.01 2kvtA7 TRP 27 HD1 -0.02 0.18 -0.28 -0.04 7.22 7.06 2kvtA7 TRP 27 HE1 0.00 -0.03 -0.11 -0.04 10.20 10.01 2kvtA7 TRP 27 HE3 0.03 -0.03 -0.33 -0.04 7.59 7.22 2kvtA7 TRP 27 HZ2 0.01 -0.00 -0.05 -0.04 7.44 7.36 2kvtA7 TRP 27 HZ3 -0.02 0.08 -0.24 -0.04 7.13 6.91 2kvtA7 TRP 27 HH2 0.00 0.01 -0.04 -0.04 7.19 7.13 2kvtA7 TYR 28 H 0.42 0.62 0.22 -0.55 8.29 9.00 2kvtA7 TYR 28 HA 0.10 0.27 1.04 -0.75 4.56 5.21 2kvtA7 TYR 28 HB2 0.10 0.09 0.06 -0.04 3.06 3.27 2kvtA7 TYR 28 HB3 0.07 -0.04 -0.10 -0.04 2.98 2.87 2kvtA7 TYR 28 HD2 -0.00 0.09 -0.35 -0.04 7.15 6.84 2kvtA7 TYR 28 HE2 -0.03 0.12 -0.09 -0.04 6.85 6.81 2kvtA7 GLN 29 H 0.11 0.74 0.29 -0.55 8.47 9.06 2kvtA7 GLN 29 HA 0.08 0.14 0.93 -0.75 4.36 4.76 2kvtA7 GLN 29 HB2 0.02 0.01 0.16 -0.04 2.15 2.29 2kvtA7 GLN 29 HB3 -0.01 0.04 -0.06 -0.04 2.02 1.95 2kvtA7 GLN 29 HG2 0.02 -0.02 -0.11 -0.04 2.40 2.25 2kvtA7 GLN 29 HG3 0.04 -0.02 -0.12 -0.04 2.39 2.25 2kvtA7 GLN 29 HE21 -0.07 -0.03 -0.09 -0.04 6.97 6.73 2kvtA7 GLN 29 HE22 -0.06 0.02 -0.07 -0.04 7.69 7.55 2kvtA7 LEU 30 H 0.07 0.65 0.32 -0.55 8.37 8.86 2kvtA7 LEU 30 HA -0.05 0.04 0.70 -0.75 4.35 4.29 2kvtA7 LEU 30 HB2 0.06 -0.05 0.12 -0.04 1.64 1.73 2kvtA7 LEU 30 HB3 0.03 -0.02 0.27 -0.04 1.64 1.87 2kvtA7 LEU 30 HG -0.12 0.02 -0.30 -0.04 1.64 1.20 2kvtA7 LEU 30 HD13 -0.05 0.02 -0.19 -0.04 0.93 0.67 2kvtA7 LEU 30 HD23 0.02 0.05 -0.18 -0.04 0.89 0.74 2kvtA7 ARG 31 H -0.35 0.62 0.46 -0.55 8.46 8.63 2kvtA7 ARG 31 HA -0.24 0.18 1.03 -0.75 4.34 4.56 2kvtA7 ARG 31 HB2 -0.85 -0.03 0.08 -0.04 1.90 1.06 2kvtA7 ARG 31 HB3 -0.32 0.27 -0.07 -0.04 1.80 1.64 2kvtA7 ARG 31 HG2 -0.12 -0.03 -0.27 -0.04 1.67 1.21 2kvtA7 ARG 31 HG3 -0.15 0.01 -0.32 -0.04 1.67 1.16 2kvtA7 ARG 31 HD2 -0.03 -0.04 -0.07 -0.04 3.22 3.05 2kvtA7 ARG 31 HD3 -0.03 0.07 -0.11 -0.04 3.22 3.11 2kvtA7 ALA 32 H -0.22 0.68 0.25 -0.55 8.40 8.56 2kvtA7 ALA 32 HA -0.20 -0.00 1.06 -0.75 4.34 4.44 2kvtA7 ALA 32 HB3 -0.42 0.03 0.05 -0.04 1.41 1.03 2kvtA7 ASP 33 H 0.15 0.28 0.24 -0.55 8.40 8.52 2kvtA7 ASP 33 HA 0.08 -0.02 0.34 -0.75 4.63 4.27 2kvtA7 ASP 33 HB2 0.10 -0.04 0.07 -0.04 2.71 2.80 2kvtA7 ASP 33 HB3 -0.03 0.09 0.05 -0.04 2.70 2.78 2kvtA7 HIS 34 H 0.17 0.10 -0.36 -0.55 8.41 7.77 2kvtA7 HIS 34 HA 0.09 0.31 0.70 -0.75 4.63 4.97 2kvtA7 HIS 34 HB2 0.32 0.03 0.05 -0.04 3.26 3.62 2kvtA7 HIS 34 HB3 0.13 -0.03 0.00 -0.04 3.20 3.26 2kvtA7 HIS 34 HD2 0.22 -0.03 0.03 -0.04 6.97 7.14 2kvtA7 HIS 34 HE1 0.09 -0.05 0.01 -0.04 7.75 7.75 2kvtA7 PRO 35 HA 0.12 0.07 0.36 -0.51 4.44 4.48 2kvtA7 PRO 35 HB2 0.02 -0.01 0.05 -0.04 2.28 2.30 2kvtA7 PRO 35 HB3 0.02 0.02 0.07 -0.04 2.02 2.09 2kvtA7 PRO 35 HG2 0.01 0.03 0.09 -0.04 2.03 2.11 2kvtA7 PRO 35 HG3 -0.03 0.03 0.04 -0.04 2.03 2.03 2kvtA7 PRO 35 HD2 0.04 0.02 0.21 -0.04 3.68 3.90 2kvtA7 PRO 35 HD3 0.06 0.18 0.36 -0.04 3.65 4.21 2kvtA7 LYS 36 H 0.02 0.15 -0.00 -0.55 8.42 8.03 2kvtA7 LYS 36 HA -0.01 0.30 0.97 -0.75 4.32 4.83 2kvtA7 LYS 36 HB2 0.01 -0.04 0.02 -0.04 1.87 1.82 2kvtA7 LYS 36 HB3 0.01 -0.03 0.04 -0.04 1.79 1.76 2kvtA7 LYS 36 HG2 0.01 0.09 -0.10 -0.04 1.46 1.43 2kvtA7 LYS 36 HG3 0.01 -0.04 -0.08 -0.04 1.46 1.31 2kvtA7 LYS 36 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.64 2kvtA7 LYS 36 HD3 0.01 0.00 -0.03 -0.04 1.68 1.63 2kvtA7 LYS 36 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.86 2kvtA7 LYS 36 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2kvtA7 PRO 37 HA 0.10 0.14 0.27 -0.51 4.44 4.43 2kvtA7 PRO 37 HB2 0.06 -0.04 -0.02 -0.04 2.28 2.25 2kvtA7 PRO 37 HB3 0.09 0.00 0.04 -0.04 2.02 2.11 2kvtA7 PRO 37 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.06 2kvtA7 PRO 37 HG3 -0.04 0.11 0.15 -0.04 2.03 2.21 2kvtA7 PRO 37 HD2 -0.00 -0.00 0.21 -0.04 3.68 3.84 2kvtA7 PRO 37 HD3 -0.03 0.32 0.32 -0.04 3.65 4.22 2kvtA7 ASP 38 H 0.02 0.06 -0.43 -0.55 8.40 7.50 2kvtA7 ASP 38 HA 0.02 0.10 0.38 -0.75 4.63 4.37 2kvtA7 ASP 38 HB2 0.00 -0.01 0.10 -0.04 2.71 2.76 2kvtA7 ASP 38 HB3 0.02 -0.02 0.02 -0.04 2.70 2.67 2kvtA7 SER 39 H -0.01 0.55 -0.63 -0.55 8.46 7.82 2kvtA7 SER 39 HA -0.02 -0.02 0.44 -0.75 4.49 4.14 2kvtA7 SER 39 HB2 -0.00 -0.10 0.04 -0.04 3.95 3.85 2kvtA7 SER 39 HB3 -0.04 0.16 0.11 -0.04 3.93 4.12 2kvtA7 LEU 40 H -0.04 0.25 0.26 -0.55 8.37 8.30 2kvtA7 LEU 40 HA -0.09 0.08 0.59 -0.75 4.35 4.18 2kvtA7 LEU 40 HB2 -0.05 0.03 0.05 -0.04 1.64 1.62 2kvtA7 LEU 40 HB3 -0.04 -0.01 0.14 -0.04 1.64 1.69 2kvtA7 LEU 40 HG -0.04 -0.01 -0.38 -0.04 1.64 1.17 2kvtA7 LEU 40 HD13 -0.04 0.05 -0.20 -0.04 0.93 0.70 2kvtA7 LEU 40 HD23 -0.05 -0.02 -0.09 -0.04 0.89 0.70 2kvtA7 ILE 41 H -0.09 0.65 0.45 -0.55 8.25 8.71 2kvtA7 ILE 41 HA -0.02 0.09 0.55 -0.75 4.18 4.05 2kvtA7 ILE 41 HB -0.05 -0.03 0.08 -0.04 1.89 1.84 2kvtA7 ILE 41 HG12 -0.19 0.07 0.02 -0.04 1.49 1.34 2kvtA7 ILE 41 HG13 -0.30 -0.05 -0.12 -0.04 1.21 0.70 2kvtA7 ILE 41 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.81 2kvtA7 ILE 41 HD13 -0.09 0.01 -0.11 -0.04 0.88 0.65 2kvtA7 SER 42 H -0.01 0.31 0.17 -0.55 8.46 8.38 2kvtA7 SER 42 HA -0.04 0.05 0.34 -0.75 4.49 4.09 2kvtA7 SER 42 HB2 -0.13 0.02 0.05 -0.04 3.95 3.85 2kvtA7 SER 42 HB3 0.04 0.27 0.05 -0.04 3.93 4.25 2kvtA7 GLU 43 H -0.10 0.17 0.14 -0.55 8.60 8.25 2kvtA7 GLU 43 HA 0.10 0.25 1.01 -0.75 4.29 4.90 2kvtA7 GLU 43 HB2 -0.06 -0.00 0.09 -0.04 2.09 2.08 2kvtA7 GLU 43 HB3 0.13 -0.01 -0.06 -0.04 1.99 2.01 2kvtA7 GLU 43 HG2 -0.01 0.01 -0.08 -0.04 2.34 2.21 2kvtA7 GLU 43 HG3 -0.06 -0.02 -0.07 -0.04 2.34 2.15 2kvtA7 HIS 44 H 0.34 0.72 0.34 -0.55 8.41 9.27 2kvtA7 HIS 44 HA 0.24 0.19 0.74 -0.75 4.63 5.05 2kvtA7 HIS 44 HB2 0.07 0.03 -0.01 -0.04 3.26 3.32 2kvtA7 HIS 44 HB3 0.01 -0.15 0.05 -0.04 3.20 3.07 2kvtA7 HIS 44 HD2 0.06 0.01 -0.35 -0.04 6.97 6.64 2kvtA7 HIS 44 HE1 0.05 -0.00 -0.03 -0.04 7.75 7.72 2kvtA7 PRO 45 HA -0.86 0.16 0.53 -0.51 4.44 3.77 2kvtA7 PRO 45 HB2 -0.44 0.03 0.06 -0.04 2.28 1.89 2kvtA7 PRO 45 HB3 -1.28 0.05 0.13 -0.04 2.02 0.88 2kvtA7 PRO 45 HG2 -0.17 -0.02 0.08 -0.04 2.03 1.87 2kvtA7 PRO 45 HG3 -0.26 0.08 0.08 -0.04 2.03 1.89 2kvtA7 PRO 45 HD2 0.08 0.08 0.25 -0.04 3.68 4.04 2kvtA7 PRO 45 HD3 -0.12 0.19 0.17 -0.04 3.65 3.86 2kvtA7 THR 46 H -0.05 0.09 -0.20 -0.55 8.28 7.57 2kvtA7 THR 46 HA -0.14 0.27 0.90 -0.75 4.39 4.67 2kvtA7 THR 46 HB -0.15 -0.08 0.10 -0.04 4.32 4.15 2kvtA7 THR 46 HG23 -0.09 0.05 -0.09 -0.04 1.22 1.05 2kvtA7 ALA 47 H -0.58 0.24 0.13 -0.55 8.40 7.64 2kvtA7 ALA 47 HA -0.74 0.15 0.44 -0.75 4.34 3.44 2kvtA7 ALA 47 HB3 -0.47 0.05 0.06 -0.04 1.41 1.01 2kvtA7 GLN 48 H -0.22 0.08 -0.11 -0.55 8.47 7.68 2kvtA7 GLN 48 HA -0.11 0.14 0.38 -0.75 4.36 4.01 2kvtA7 GLN 48 HB2 -0.10 0.05 0.09 -0.04 2.15 2.14 2kvtA7 GLN 48 HB3 -0.11 -0.05 0.06 -0.04 2.02 1.88 2kvtA7 GLN 48 HG2 -0.06 0.05 -0.03 -0.04 2.40 2.31 2kvtA7 GLN 48 HG3 -0.08 0.02 -0.22 -0.04 2.39 2.07 2kvtA7 GLN 48 HE21 -0.07 -0.09 0.06 -0.04 6.97 6.83 2kvtA7 GLN 48 HE22 -0.05 0.07 -0.01 -0.04 7.69 7.66 2kvtA7 GLU 49 H -0.17 0.06 -0.24 -0.55 8.60 7.71 2kvtA7 GLU 49 HA -0.22 0.10 0.44 -0.75 4.29 3.86 2kvtA7 GLU 49 HB2 -0.18 -0.00 0.07 -0.04 2.09 1.94 2kvtA7 GLU 49 HB3 -0.74 0.09 -0.01 -0.04 1.99 1.29 2kvtA7 GLU 49 HG2 -0.12 -0.08 0.02 -0.04 2.34 2.12 2kvtA7 GLU 49 HG3 -0.07 0.03 0.04 -0.04 2.34 2.30 2kvtA7 ALA 50 H -0.16 0.25 -0.37 -0.55 8.40 7.58 2kvtA7 ALA 50 HA 0.04 0.09 0.48 -0.75 4.34 4.20 2kvtA7 ALA 50 HB3 0.02 0.05 0.05 -0.04 1.41 1.48 2kvtA7 MET 51 H -0.10 0.53 -0.14 -0.55 8.47 8.21 2kvtA7 MET 51 HA -0.02 0.04 0.47 -0.75 4.52 4.25 2kvtA7 MET 51 HB2 -0.06 0.11 0.16 -0.04 2.15 2.31 2kvtA7 MET 51 HB3 -0.03 -0.02 0.03 -0.04 2.03 1.98 2kvtA7 MET 51 HG2 -0.02 -0.02 0.01 -0.04 2.63 2.55 2kvtA7 MET 51 HG3 -0.08 0.26 0.03 -0.04 2.56 2.74 2kvtA7 MET 51 HE3 -0.04 -0.01 -0.05 -0.04 2.10 1.96 2kvtA7 ASP 52 H -0.09 0.45 -0.21 -0.55 8.40 8.00 2kvtA7 ASP 52 HA -0.03 0.04 0.45 -0.75 4.63 4.33 2kvtA7 ASP 52 HB2 -0.08 -0.01 0.11 -0.04 2.71 2.68 2kvtA7 ASP 52 HB3 -0.14 0.17 0.20 -0.04 2.70 2.89 2kvtA7 ALA 53 H -0.07 0.44 -0.15 -0.55 8.40 8.07 2kvtA7 ALA 53 HA 0.04 0.05 0.39 -0.75 4.34 4.07 2kvtA7 ALA 53 HB3 0.08 0.03 0.03 -0.04 1.41 1.51 2kvtA7 LYS 54 H 0.01 0.37 -0.37 -0.55 8.42 7.87 2kvtA7 LYS 54 HA 0.07 0.04 0.42 -0.75 4.32 4.09 2kvtA7 LYS 54 HB2 0.01 0.05 0.05 -0.04 1.87 1.94 2kvtA7 LYS 54 HB3 0.02 0.08 0.19 -0.04 1.79 2.04 2kvtA7 LYS 54 HG2 0.07 0.03 -0.20 -0.04 1.46 1.32 2kvtA7 LYS 54 HG3 0.05 -0.07 -0.05 -0.04 1.46 1.35 2kvtA7 LYS 54 HD2 0.03 -0.07 -0.14 -0.04 1.69 1.47 2kvtA7 LYS 54 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 2kvtA7 LYS 54 HE2 0.07 -0.01 0.00 -0.04 2.99 3.01 2kvtA7 LYS 54 HE3 0.08 0.22 -0.04 -0.04 2.99 3.21 2kvtA7 LYS 55 H 0.03 0.71 -0.06 -0.55 8.42 8.54 2kvtA7 LYS 55 HA 0.05 0.02 0.46 -0.75 4.32 4.10 2kvtA7 LYS 55 HB2 0.01 0.15 0.23 -0.04 1.87 2.22 2kvtA7 LYS 55 HB3 0.02 -0.02 -0.02 -0.04 1.79 1.73 2kvtA7 LYS 55 HG2 0.00 -0.05 0.02 -0.04 1.46 1.39 2kvtA7 LYS 55 HG3 0.01 -0.01 0.05 -0.04 1.46 1.48 2kvtA7 LYS 55 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.60 2kvtA7 LYS 55 HD3 0.01 0.11 0.04 -0.04 1.68 1.80 2kvtA7 LYS 55 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 2kvtA7 LYS 55 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 2kvtA7 ARG 56 H 0.05 0.48 -0.18 -0.55 8.46 8.25 2kvtA7 ARG 56 HA 0.03 -0.01 0.42 -0.75 4.34 4.03 2kvtA7 ARG 56 HB2 0.07 0.11 0.11 -0.04 1.90 2.15 2kvtA7 ARG 56 HB3 0.05 -0.04 0.02 -0.04 1.80 1.78 2kvtA7 ARG 56 HG2 0.02 -0.06 0.02 -0.04 1.67 1.61 2kvtA7 ARG 56 HG3 0.02 0.36 0.07 -0.04 1.67 2.09 2kvtA7 ARG 56 HD2 0.02 -0.06 -0.07 -0.04 3.22 3.06 2kvtA7 ARG 56 HD3 0.04 -0.02 -0.06 -0.04 3.22 3.14 2kvtA7 TYR 57 H 0.18 0.40 -0.32 -0.55 8.29 8.00 2kvtA7 TYR 57 HA 0.05 0.02 0.50 -0.75 4.56 4.37 2kvtA7 TYR 57 HB2 0.04 -0.02 0.09 -0.04 3.06 3.13 2kvtA7 TYR 57 HB3 0.04 0.11 0.12 -0.04 2.98 3.22 2kvtA7 TYR 57 HD2 0.07 -0.01 -0.21 -0.04 7.15 6.96 2kvtA7 TYR 57 HE2 0.12 -0.05 -0.07 -0.04 6.85 6.81 2kvtA7 GLU 58 H 0.14 0.35 -0.17 -0.55 8.60 8.37 2kvtA7 GLU 58 HA -0.01 0.10 0.48 -0.75 4.29 4.10 2kvtA7 GLU 58 HB2 0.05 0.03 0.20 -0.04 2.09 2.33 2kvtA7 GLU 58 HB3 0.03 -0.06 0.11 -0.04 1.99 2.02 2kvtA7 GLU 58 HG2 0.14 0.06 0.09 -0.04 2.34 2.60 2kvtA7 GLU 58 HG3 0.16 0.27 0.05 -0.04 2.34 2.78 2kvtA7 ASP 59 H 0.01 0.48 -0.08 -0.55 8.40 8.26 2kvtA7 ASP 59 HA -0.03 0.10 0.66 -0.75 4.63 4.61 2kvtA7 ASP 59 HB2 0.00 0.01 0.12 -0.04 2.71 2.80 2kvtA7 ASP 59 HB3 -0.01 -0.04 0.06 -0.04 2.70 2.67 2kvtA7 PRO 60 HA -0.04 0.14 0.42 -0.51 4.44 4.46 2kvtA7 PRO 60 HB2 -0.02 -0.03 0.18 -0.04 2.28 2.38 2kvtA7 PRO 60 HB3 -0.03 0.05 0.11 -0.04 2.02 2.10 2kvtA7 PRO 60 HG2 -0.02 -0.01 0.03 -0.04 2.03 1.99 2kvtA7 PRO 60 HG3 -0.02 0.03 0.09 -0.04 2.03 2.09 2kvtA7 PRO 60 HD2 -0.02 0.03 0.17 -0.04 3.68 3.82 2kvtA7 PRO 60 HD3 -0.03 0.18 0.20 -0.04 3.65 3.95 2kvtA7 ASP 61 H -0.01 0.75 -0.59 -0.55 8.40 8.00 2kvtA7 ASP 61 HA 0.00 -0.02 0.32 -0.75 4.63 4.18 2kvtA7 ASP 61 HB2 0.02 -0.04 0.09 -0.04 2.71 2.73 2kvtA7 ASP 61 HB3 0.03 0.15 0.08 -0.04 2.70 2.92 2kvtA7 LYS 62 H 0.00 0.32 0.00 -0.55 8.42 8.19 2kvtA7 LYS 62 HA 0.01 0.10 0.74 -0.75 4.32 4.42 2kvtA7 LYS 62 HB2 0.03 -0.01 -0.20 -0.04 1.87 1.65 2kvtA7 LYS 62 HB3 0.04 0.01 -0.03 -0.04 1.79 1.77 2kvtA7 LYS 62 HG2 0.04 -0.05 -0.05 -0.04 1.46 1.36 2kvtA7 LYS 62 HG3 0.02 0.17 -0.14 -0.04 1.46 1.48 2kvtA7 LYS 62 HD2 0.01 -0.05 0.16 -0.04 1.69 1.78 2kvtA7 LYS 62 HD3 0.03 -0.01 0.05 -0.04 1.68 1.70 2kvtA7 LYS 62 HE2 0.04 -0.04 0.01 -0.04 2.99 2.96 2kvtA7 LYS 62 HE3 0.03 0.09 0.04 -0.04 2.99 3.12 2kvtA7 GLU 63 H -0.02 0.12 0.11 -0.55 8.60 8.27 2kvtA7 GLU 63 HA -0.02 0.16 0.73 -0.75 4.29 4.40 2kvtA7 GLU 63 HB2 -0.07 -0.09 0.09 -0.04 2.09 1.98 2kvtA7 GLU 63 HB3 -0.03 0.06 0.05 -0.04 1.99 2.03 2kvtA7 GLU 63 HG2 -0.04 -0.04 0.15 -0.04 2.34 2.37 2kvtA7 GLU 63 HG3 -0.13 0.07 -0.03 -0.04 2.34 2.21 2kvtA7 LEU 64 H -0.08 0.13 0.18 -0.55 8.37 8.05 2kvtA7 LEU 64 HA -0.04 0.20 0.72 -0.75 4.35 4.47 2kvtA7 LEU 64 HB2 -0.19 -0.01 0.04 -0.04 1.64 1.43 2kvtA7 LEU 64 HB3 -0.05 -0.03 0.08 -0.04 1.64 1.61 2kvtA7 LEU 64 HG 0.05 0.02 -0.10 -0.04 1.64 1.56 2kvtA7 LEU 64 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 2kvtA7 LEU 64 HD23 0.11 -0.00 -0.02 -0.04 0.89 0.94 2kvtA7 GLU 65 H -0.19 -0.02 -0.01 -0.55 8.60 7.84 2kvtA7 GLU 65 HA -0.20 0.10 0.52 -0.75 4.29 3.95 2kvtA7 GLU 65 HB2 -0.11 0.02 0.06 -0.04 2.09 2.02 2kvtA7 GLU 65 HB3 -0.13 0.00 0.07 -0.04 1.99 1.89 2kvtA7 GLU 65 HG2 -0.03 0.04 -0.05 -0.04 2.34 2.26 2kvtA7 GLU 65 HG3 -0.24 -0.06 -0.24 -0.04 2.34 1.75 2kvtA7 HIS 66 H -0.32 0.15 0.05 -0.55 8.41 7.75 2kvtA7 HIS 66 HA -0.07 0.17 0.80 -0.75 4.63 4.78 2kvtA7 HIS 66 HB2 -0.09 -0.02 0.15 -0.04 3.26 3.26 2kvtA7 HIS 66 HB3 -0.03 -0.03 0.04 -0.04 3.20 3.14 2kvtA7 HIS 66 HD2 -0.07 0.09 -0.08 -0.04 6.97 6.86 2kvtA7 HIS 66 HE1 -0.01 -0.03 -0.06 -0.04 7.75 7.62 2kvtA7 HIS 67 H -0.00 0.27 0.03 -0.55 8.41 8.17 2kvtA7 HIS 67 HA 0.08 0.16 0.72 -0.75 4.63 4.84 2kvtA7 HIS 67 HB2 0.03 0.03 -0.01 -0.04 3.26 3.27 2kvtA7 HIS 67 HB3 -0.06 -0.01 -0.02 -0.04 3.20 3.07 2kvtA7 HIS 67 HD2 -0.02 0.03 -0.09 -0.04 6.97 6.84 2kvtA7 HIS 67 HE1 -0.02 0.00 0.00 -0.04 7.75 7.69 2kvtA7 HIS 68 H 0.19 0.19 0.09 -0.55 8.41 8.33 2kvtA7 HIS 68 HA 0.13 0.13 0.60 -0.75 4.63 4.74 2kvtA7 HIS 68 HB2 0.09 0.03 0.02 -0.04 3.26 3.37 2kvtA7 HIS 68 HB3 0.09 0.02 0.03 -0.04 3.20 3.29 2kvtA7 HIS 68 HD2 0.08 0.01 0.09 -0.04 6.97 7.10 2kvtA7 HIS 68 HE1 0.06 0.01 0.00 -0.04 7.75 7.77 2kvtA7 HIS 69 H 0.20 0.24 0.21 -0.55 8.41 8.50 2kvtA7 HIS 69 HA 0.07 0.05 0.29 -0.75 4.63 4.28 2kvtA7 HIS 69 HB2 0.11 -0.04 -0.11 -0.04 3.26 3.17 2kvtA7 HIS 69 HB3 0.05 0.15 -0.12 -0.04 3.20 3.24 2kvtA7 HIS 69 HD2 0.05 0.01 0.03 -0.04 6.97 7.02 2kvtA7 HIS 69 HE1 0.04 -0.01 0.02 -0.04 7.75 7.76 2kvtA7 HIS 70 H 0.11 0.05 -0.62 -0.55 8.41 7.41 2kvtA7 HIS 70 HA -0.15 0.09 0.54 -0.75 4.63 4.35 2kvtA7 HIS 70 HB2 -0.19 0.07 -0.12 -0.04 3.26 2.97 2kvtA7 HIS 70 HB3 -0.02 -0.04 -0.13 -0.04 3.20 2.97 2kvtA7 HIS 70 HD2 -0.18 0.01 -0.00 -0.04 6.97 6.75 2kvtA7 HIS 70 HE1 -0.09 0.07 -0.06 -0.04 7.75 7.62 2kvtA7 HIS 71 H -0.79 0.11 0.06 -0.55 8.41 7.25 2kvtA7 HIS 71 HA -0.17 0.18 0.26 -0.75 4.63 4.15 2kvtA7 HIS 71 HB2 -0.12 0.02 0.06 -0.04 3.26 3.18 2kvtA7 HIS 71 HB3 -0.15 0.09 -0.15 -0.04 3.20 2.94 2kvtA7 HIS 71 HD2 -0.11 0.00 0.02 -0.04 6.97 6.83 2kvtA7 HIS 71 HE1 -0.14 0.00 0.00 -0.04 7.75 7.57