============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 3 0.900 -10.273 8.767 -9.049 -99.200 -91.000 PHE 5 1.000 0.123 8.532 -2.152 -99.200 -91.000 HIS 9 0.900 -6.986 5.542 2.534 -99.200 -91.000 HIS 11 0.900 -11.576 5.483 -2.492 -99.200 -91.000 HIS 26 0.900 -11.909 1.621 2.740 -99.200 -91.000 TYR 29 0.840 1.378 5.222 2.530 -99.200 -91.000 TYR 40 0.840 6.556 -4.038 9.818 -99.200 -91.000 HIS 42 0.900 -0.189 -4.255 9.513 -99.200 -91.000 PHE 43 1.000 2.883 -1.809 2.358 -99.200 -91.000 PHE 54 1.000 -11.077 -6.200 -0.420 -99.200 -91.000 PHE 58 1.000 0.187 -5.742 0.586 -99.200 -91.000 PHE 66 1.000 10.500 3.053 -0.884 -99.200 -91.000 PHE 68 1.000 2.102 0.316 -1.657 -99.200 -91.000 HIS 79 0.900 -9.152 -10.692 -1.455 -99.200 -91.000 HIS 82 0.900 -9.536 -10.768 -14.165 -99.200 -91.000 PHE 85 1.000 -7.482 -6.218 -20.804 -99.200 -91.000 HIS 92 0.900 -4.175 9.218 -11.051 -99.200 -91.000 TYR 95 0.840 6.336 2.850 -7.957 -99.200 -91.000 PHE 99 1.000 11.329 4.963 -4.771 -99.200 -91.000 HIS 107 0.900 15.757 10.207 7.406 -99.200 -91.000 HIS 109 0.900 13.398 12.249 11.953 -99.200 -91.000 HIS 122 0.900 7.348 27.817 -17.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4vA12 GLN 1 HA 0.05 -0.00 0.17 -0.75 4.36 3.82 2k4vA12 GLN 1 HB2 0.02 -0.18 0.04 -0.04 2.15 1.99 2k4vA12 GLN 1 HB3 0.01 0.01 0.04 -0.04 2.02 2.03 2k4vA12 GLN 1 HG2 -0.02 -0.02 -0.06 -0.04 2.40 2.25 2k4vA12 GLN 1 HG3 -0.04 0.04 -0.01 -0.04 2.39 2.33 2k4vA12 GLN 1 HE21 -0.06 -0.06 -0.17 -0.04 6.97 6.63 2k4vA12 GLN 1 HE22 -0.05 0.04 -0.10 -0.04 7.69 7.54 2k4vA12 GLY 2 H 0.05 0.00 0.03 -0.55 8.43 7.96 2k4vA12 GLY 2 HA2 0.06 -0.07 0.36 -0.51 4.01 3.85 2k4vA12 GLY 2 HA3 0.03 0.15 0.62 -0.51 4.01 4.30 2k4vA12 HIS 3 H 0.05 0.19 0.33 -0.55 8.41 8.43 2k4vA12 HIS 3 HA -0.19 0.20 0.82 -0.75 4.63 4.71 2k4vA12 HIS 3 HB2 0.01 0.13 -0.05 -0.04 3.26 3.31 2k4vA12 HIS 3 HB3 -0.06 -0.09 0.08 -0.04 3.20 3.10 2k4vA12 HIS 3 HD2 0.15 0.02 0.06 -0.04 6.97 7.15 2k4vA12 HIS 3 HE1 0.06 -0.00 -0.04 -0.04 7.75 7.73 2k4vA12 MET 4 H 0.07 0.36 0.33 -0.55 8.47 8.68 2k4vA12 MET 4 HA -0.01 0.18 0.86 -0.75 4.52 4.80 2k4vA12 MET 4 HB2 0.25 -0.01 0.23 -0.04 2.15 2.58 2k4vA12 MET 4 HB3 0.17 0.01 0.07 -0.04 2.03 2.24 2k4vA12 MET 4 HG2 0.24 -0.02 -0.25 -0.04 2.63 2.55 2k4vA12 MET 4 HG3 0.29 -0.02 -0.03 -0.04 2.56 2.76 2k4vA12 MET 4 HE3 0.07 -0.00 -0.02 -0.04 2.10 2.11 2k4vA12 PHE 5 H 0.11 0.21 0.09 -0.55 8.34 8.20 2k4vA12 PHE 5 HA 0.10 0.20 1.07 -0.75 4.62 5.23 2k4vA12 PHE 5 HB2 0.04 -0.01 0.03 -0.04 3.15 3.17 2k4vA12 PHE 5 HB3 0.03 -0.02 0.06 -0.04 3.06 3.09 2k4vA12 PHE 5 HD2 0.12 -0.01 -0.05 -0.04 7.28 7.29 2k4vA12 PHE 5 HE2 0.11 -0.02 -0.09 -0.04 7.38 7.33 2k4vA12 PHE 5 HZ 0.13 -0.06 -0.01 -0.04 7.32 7.35 2k4vA12 GLU 6 H -0.81 0.62 0.38 -0.55 8.60 8.24 2k4vA12 GLU 6 HA -0.26 0.12 0.54 -0.75 4.29 3.94 2k4vA12 GLU 6 HB2 -0.11 0.05 0.05 -0.04 2.09 2.03 2k4vA12 GLU 6 HB3 -0.07 0.06 -0.13 -0.04 1.99 1.80 2k4vA12 GLU 6 HG2 -0.03 0.12 -0.07 -0.04 2.34 2.31 2k4vA12 GLU 6 HG3 -0.10 -0.10 -0.21 -0.04 2.34 1.89 2k4vA12 PRO 7 HA 0.00 0.02 0.53 -0.51 4.44 4.48 2k4vA12 PRO 7 HB2 -0.02 0.06 0.16 -0.04 2.28 2.44 2k4vA12 PRO 7 HB3 0.04 0.01 0.13 -0.04 2.02 2.16 2k4vA12 PRO 7 HG2 -0.06 0.05 0.16 -0.04 2.03 2.14 2k4vA12 PRO 7 HG3 -0.01 0.05 0.11 -0.04 2.03 2.14 2k4vA12 PRO 7 HD2 -0.09 0.11 0.21 -0.04 3.68 3.87 2k4vA12 PRO 7 HD3 -0.05 0.12 0.13 -0.04 3.65 3.81 2k4vA12 GLY 8 H -0.15 0.26 0.34 -0.55 8.43 8.34 2k4vA12 GLY 8 HA2 -0.65 0.05 0.38 -0.51 4.01 3.29 2k4vA12 GLY 8 HA3 -0.26 0.17 0.79 -0.51 4.01 4.20 2k4vA12 HIS 9 H -0.15 0.42 0.12 -0.55 8.41 8.26 2k4vA12 HIS 9 HA 0.00 0.28 1.05 -0.75 4.63 5.21 2k4vA12 HIS 9 HB2 -0.12 0.04 -0.29 -0.04 3.26 2.86 2k4vA12 HIS 9 HB3 -0.08 -0.04 -0.09 -0.04 3.20 2.94 2k4vA12 HIS 9 HD2 -0.01 0.01 -0.18 -0.04 6.97 6.75 2k4vA12 HIS 9 HE1 0.02 -0.00 -0.07 -0.04 7.75 7.65 2k4vA12 LEU 10 H -0.41 0.65 0.35 -0.55 8.37 8.42 2k4vA12 LEU 10 HA 0.17 0.19 1.00 -0.75 4.35 4.96 2k4vA12 LEU 10 HB2 0.54 -0.01 0.03 -0.04 1.64 2.16 2k4vA12 LEU 10 HB3 0.27 -0.01 0.19 -0.04 1.64 2.05 2k4vA12 LEU 10 HG 0.17 -0.03 -0.27 -0.04 1.64 1.46 2k4vA12 LEU 10 HD13 0.25 0.05 -0.05 -0.04 0.93 1.14 2k4vA12 LEU 10 HD23 0.21 -0.00 -0.09 -0.04 0.89 0.97 2k4vA12 HIS 11 H 0.20 0.63 0.33 -0.55 8.41 9.03 2k4vA12 HIS 11 HA 0.13 0.37 1.11 -0.75 4.63 5.49 2k4vA12 HIS 11 HB2 0.31 -0.02 0.09 -0.04 3.26 3.60 2k4vA12 HIS 11 HB3 0.17 -0.03 0.20 -0.04 3.20 3.49 2k4vA12 HIS 11 HD2 0.28 0.22 -0.03 -0.04 6.97 7.39 2k4vA12 HIS 11 HE1 0.11 -0.00 -0.08 -0.04 7.75 7.73 2k4vA12 LEU 12 H 0.09 0.60 0.32 -0.55 8.37 8.83 2k4vA12 LEU 12 HA -0.02 -0.05 0.99 -0.75 4.35 4.51 2k4vA12 LEU 12 HB2 0.02 0.05 0.00 -0.04 1.64 1.67 2k4vA12 LEU 12 HB3 0.05 -0.04 0.04 -0.04 1.64 1.66 2k4vA12 LEU 12 HG 0.08 -0.05 0.08 -0.04 1.64 1.72 2k4vA12 LEU 12 HD13 0.06 0.02 -0.11 -0.04 0.93 0.86 2k4vA12 LEU 12 HD23 0.13 0.02 -0.12 -0.04 0.89 0.87 2k4vA12 VAL 13 H -0.08 0.17 0.14 -0.55 8.24 7.92 2k4vA12 VAL 13 HA -0.05 0.38 0.46 -0.75 4.13 4.17 2k4vA12 VAL 13 HB -0.09 0.05 0.11 -0.04 2.12 2.14 2k4vA12 VAL 13 HG13 -0.16 0.02 -0.01 -0.04 0.97 0.78 2k4vA12 VAL 13 HG23 -0.31 -0.03 -0.13 -0.04 0.95 0.44 2k4vA12 SER 14 H -0.03 0.32 0.16 -0.55 8.46 8.36 2k4vA12 SER 14 HA 0.00 0.13 0.86 -0.75 4.49 4.74 2k4vA12 SER 14 HB2 0.01 -0.06 -0.01 -0.04 3.95 3.84 2k4vA12 SER 14 HB3 0.01 0.04 0.20 -0.04 3.93 4.14 2k4vA12 LEU 15 H 0.00 0.14 0.09 -0.55 8.37 8.05 2k4vA12 LEU 15 HA -0.03 0.10 0.54 -0.75 4.35 4.21 2k4vA12 LEU 15 HB2 0.03 -0.03 -0.05 -0.04 1.64 1.55 2k4vA12 LEU 15 HB3 0.02 0.00 0.02 -0.04 1.64 1.64 2k4vA12 LEU 15 HG 0.05 0.05 0.05 -0.04 1.64 1.74 2k4vA12 LEU 15 HD13 0.12 -0.03 0.05 -0.04 0.93 1.03 2k4vA12 LEU 15 HD23 -0.10 0.01 -0.04 -0.04 0.89 0.72 2k4vA12 PRO 16 HA 0.00 0.11 -0.06 -0.51 4.44 3.98 2k4vA12 PRO 16 HB2 0.00 0.07 -0.08 -0.04 2.28 2.23 2k4vA12 PRO 16 HB3 0.00 -0.00 -0.01 -0.04 2.02 1.97 2k4vA12 PRO 16 HG2 0.00 -0.01 0.06 -0.04 2.03 2.04 2k4vA12 PRO 16 HG3 0.00 0.07 0.06 -0.04 2.03 2.12 2k4vA12 PRO 16 HD2 -0.00 0.05 0.18 -0.04 3.68 3.87 2k4vA12 PRO 16 HD3 -0.01 0.17 0.19 -0.04 3.65 3.96 2k4vA12 GLY 17 H 0.00 0.09 -0.10 -0.55 8.43 7.87 2k4vA12 GLY 17 HA2 -0.00 0.03 0.34 -0.51 4.01 3.86 2k4vA12 GLY 17 HA3 0.00 0.08 0.47 -0.51 4.01 4.05 2k4vA12 LEU 18 H -0.01 0.33 0.40 -0.55 8.37 8.54 2k4vA12 LEU 18 HA -0.05 0.12 0.70 -0.75 4.35 4.37 2k4vA12 LEU 18 HB2 -0.09 -0.01 0.09 -0.04 1.64 1.59 2k4vA12 LEU 18 HB3 -0.08 -0.05 0.11 -0.04 1.64 1.57 2k4vA12 LEU 18 HG -0.02 0.03 -0.10 -0.04 1.64 1.51 2k4vA12 LEU 18 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.86 2k4vA12 LEU 18 HD23 0.03 0.02 0.20 -0.04 0.89 1.10 2k4vA12 ASP 19 H -0.00 0.53 0.07 -0.55 8.40 8.45 2k4vA12 ASP 19 HA -0.01 0.04 0.44 -0.75 4.63 4.36 2k4vA12 ASP 19 HB2 -0.00 -0.04 -0.17 -0.04 2.71 2.45 2k4vA12 ASP 19 HB3 0.00 -0.00 -0.20 -0.04 2.70 2.46 2k4vA12 GLN 20 H 0.00 0.16 0.03 -0.55 8.47 8.11 2k4vA12 GLN 20 HA 0.00 0.16 0.59 -0.75 4.36 4.37 2k4vA12 GLN 20 HB2 0.00 -0.04 0.10 -0.04 2.15 2.18 2k4vA12 GLN 20 HB3 0.01 -0.01 0.20 -0.04 2.02 2.17 2k4vA12 GLN 20 HG2 0.01 0.01 -0.11 -0.04 2.40 2.26 2k4vA12 GLN 20 HG3 0.00 0.05 0.03 -0.04 2.39 2.43 2k4vA12 GLN 20 HE21 0.00 0.03 -0.01 -0.04 6.97 6.95 2k4vA12 GLN 20 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.64 2k4vA12 GLN 21 H 0.01 0.41 0.15 -0.55 8.47 8.50 2k4vA12 GLN 21 HA 0.02 0.10 0.70 -0.75 4.36 4.42 2k4vA12 GLN 21 HB2 0.02 0.06 0.01 -0.04 2.15 2.20 2k4vA12 GLN 21 HB3 0.02 -0.01 0.05 -0.04 2.02 2.05 2k4vA12 GLN 21 HG2 0.02 -0.10 -0.21 -0.04 2.40 2.06 2k4vA12 GLN 21 HG3 0.02 0.03 -0.01 -0.04 2.39 2.39 2k4vA12 GLN 21 HE21 0.02 -0.07 -0.25 -0.04 6.97 6.63 2k4vA12 GLN 21 HE22 0.04 0.24 -0.22 -0.04 7.69 7.71 2k4vA12 ASP 22 H 0.02 0.15 0.09 -0.55 8.40 8.12 2k4vA12 ASP 22 HA 0.02 0.23 0.47 -0.75 4.63 4.60 2k4vA12 ASP 22 HB2 0.03 0.12 0.05 -0.04 2.71 2.86 2k4vA12 ASP 22 HB3 0.03 -0.20 0.24 -0.04 2.70 2.73 2k4vA12 ILE 23 H 0.02 0.49 -0.07 -0.55 8.25 8.14 2k4vA12 ILE 23 HA 0.03 0.20 1.01 -0.75 4.18 4.67 2k4vA12 ILE 23 HB 0.01 0.06 -0.00 -0.04 1.89 1.91 2k4vA12 ILE 23 HG12 0.01 0.01 -0.12 -0.04 1.49 1.35 2k4vA12 ILE 23 HG13 0.00 -0.15 0.03 -0.04 1.21 1.06 2k4vA12 ILE 23 HG23 0.01 0.01 -0.17 -0.04 0.93 0.75 2k4vA12 ILE 23 HD13 0.02 0.03 -0.41 -0.04 0.88 0.48 2k4vA12 ASN 24 H 0.10 0.52 0.19 -0.55 8.53 8.79 2k4vA12 ASN 24 HA 0.10 0.29 0.66 -0.75 4.76 5.05 2k4vA12 ASN 24 HB2 0.32 -0.03 0.06 -0.04 2.88 3.19 2k4vA12 ASN 24 HB3 0.14 0.05 0.00 -0.04 2.79 2.93 2k4vA12 ASN 24 HD21 0.08 -0.08 -0.53 -0.04 7.03 6.47 2k4vA12 ASN 24 HD22 0.08 -0.09 -0.20 -0.04 7.74 7.49 2k4vA12 ILE 25 H 0.20 0.46 0.30 -0.55 8.25 8.66 2k4vA12 ILE 25 HA 0.10 0.28 0.98 -0.75 4.18 4.79 2k4vA12 ILE 25 HB 0.16 -0.08 0.04 -0.04 1.89 1.97 2k4vA12 ILE 25 HG12 0.33 0.11 -0.28 -0.04 1.49 1.61 2k4vA12 ILE 25 HG13 0.13 -0.10 -0.28 -0.04 1.21 0.91 2k4vA12 ILE 25 HG23 0.26 0.03 -0.11 -0.04 0.93 1.07 2k4vA12 ILE 25 HD13 0.08 0.00 -0.12 -0.04 0.88 0.81 2k4vA12 HIS 26 H -0.04 0.64 0.46 -0.55 8.41 8.92 2k4vA12 HIS 26 HA 0.18 0.10 0.91 -0.75 4.63 5.06 2k4vA12 HIS 26 HB2 0.10 -0.04 0.17 -0.04 3.26 3.45 2k4vA12 HIS 26 HB3 0.42 -0.01 0.04 -0.04 3.20 3.61 2k4vA12 HIS 26 HD2 0.15 -0.03 -0.27 -0.04 6.97 6.77 2k4vA12 HIS 26 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.63 2k4vA12 ILE 27 H -0.21 0.44 0.27 -0.55 8.25 8.20 2k4vA12 ILE 27 HA 0.13 0.48 1.05 -0.75 4.18 5.09 2k4vA12 ILE 27 HB 0.17 -0.01 0.25 -0.04 1.89 2.26 2k4vA12 ILE 27 HG12 0.22 0.05 -0.05 -0.04 1.49 1.67 2k4vA12 ILE 27 HG13 0.17 -0.00 -0.29 -0.04 1.21 1.04 2k4vA12 ILE 27 HG23 0.39 -0.03 -0.17 -0.04 0.93 1.07 2k4vA12 ILE 27 HD13 0.25 -0.02 -0.11 -0.04 0.88 0.96 2k4vA12 ARG 28 H 0.11 0.57 0.27 -0.55 8.46 8.86 2k4vA12 ARG 28 HA 0.05 0.22 1.03 -0.75 4.34 4.89 2k4vA12 ARG 28 HB2 0.05 -0.04 0.18 -0.04 1.90 2.05 2k4vA12 ARG 28 HB3 -0.03 0.06 0.00 -0.04 1.80 1.78 2k4vA12 ARG 28 HG2 0.14 0.06 0.02 -0.04 1.67 1.84 2k4vA12 ARG 28 HG3 0.20 -0.05 -0.08 -0.04 1.67 1.70 2k4vA12 ARG 28 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 2k4vA12 ARG 28 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.14 2k4vA12 TYR 29 H -0.22 0.43 0.15 -0.55 8.29 8.10 2k4vA12 TYR 29 HA -0.35 0.24 0.86 -0.75 4.56 4.56 2k4vA12 TYR 29 HB2 -0.37 -0.03 -0.05 -0.04 3.06 2.58 2k4vA12 TYR 29 HB3 -0.11 -0.01 -0.07 -0.04 2.98 2.74 2k4vA12 TYR 29 HD2 -0.03 0.01 -0.13 -0.04 7.15 6.96 2k4vA12 TYR 29 HE2 0.10 0.04 -0.09 -0.04 6.85 6.86 2k4vA12 GLU 30 H -0.32 0.53 0.09 -0.55 8.60 8.36 2k4vA12 GLU 30 HA -0.24 0.14 0.89 -0.75 4.29 4.32 2k4vA12 GLU 30 HB2 -0.20 -0.02 0.15 -0.04 2.09 1.98 2k4vA12 GLU 30 HB3 -0.20 0.04 -0.00 -0.04 1.99 1.78 2k4vA12 GLU 30 HG2 -0.18 0.05 -0.13 -0.04 2.34 2.05 2k4vA12 GLU 30 HG3 -0.15 -0.05 -0.42 -0.04 2.34 1.68 2k4vA12 VAL 31 H -0.20 0.17 0.11 -0.55 8.24 7.77 2k4vA12 VAL 31 HA -0.33 0.13 0.70 -0.75 4.13 3.87 2k4vA12 VAL 31 HB -0.14 0.02 0.11 -0.04 2.12 2.07 2k4vA12 VAL 31 HG13 -0.13 0.05 -0.11 -0.04 0.97 0.74 2k4vA12 VAL 31 HG23 -0.11 -0.03 -0.14 -0.04 0.95 0.62 2k4vA12 ARG 32 H -0.49 0.55 0.41 -0.55 8.46 8.37 2k4vA12 ARG 32 HA -0.15 0.13 0.59 -0.75 4.34 4.15 2k4vA12 ARG 32 HB2 -0.24 0.07 -0.19 -0.04 1.90 1.51 2k4vA12 ARG 32 HB3 -0.45 -0.05 -0.05 -0.04 1.80 1.20 2k4vA12 ARG 32 HG2 -0.05 -0.03 0.11 -0.04 1.67 1.66 2k4vA12 ARG 32 HG3 -0.06 -0.00 -0.02 -0.04 1.67 1.55 2k4vA12 ARG 32 HD2 0.28 -0.08 -0.18 -0.04 3.22 3.20 2k4vA12 ARG 32 HD3 0.17 0.13 -0.28 -0.04 3.22 3.19 2k4vA12 GLN 33 H -0.02 0.16 0.13 -0.55 8.47 8.20 2k4vA12 GLN 33 HA 0.09 0.15 0.93 -0.75 4.36 4.78 2k4vA12 GLN 33 HB2 0.02 -0.04 0.10 -0.04 2.15 2.18 2k4vA12 GLN 33 HB3 0.03 0.08 -0.05 -0.04 2.02 2.04 2k4vA12 GLN 33 HG2 -0.03 -0.04 -0.03 -0.04 2.40 2.25 2k4vA12 GLN 33 HG3 -0.01 0.03 -0.04 -0.04 2.39 2.32 2k4vA12 GLN 33 HE21 -0.07 -0.14 -0.47 -0.04 6.97 6.25 2k4vA12 GLN 33 HE22 -0.04 0.01 -0.05 -0.04 7.69 7.57 2k4vA12 ASN 34 H 0.21 0.52 0.26 -0.55 8.53 8.97 2k4vA12 ASN 34 HA 0.05 0.16 0.81 -0.75 4.76 5.03 2k4vA12 ASN 34 HB2 -0.14 -0.06 0.06 -0.04 2.88 2.70 2k4vA12 ASN 34 HB3 -0.35 0.08 -0.04 -0.04 2.79 2.44 2k4vA12 ASN 34 HD21 0.34 0.07 -0.24 -0.04 7.03 7.16 2k4vA12 ASN 34 HD22 0.11 0.10 -0.46 -0.04 7.74 7.44 2k4vA12 ALA 35 H -0.01 0.19 0.13 -0.55 8.40 8.17 2k4vA12 ALA 35 HA 0.01 0.14 0.38 -0.75 4.34 4.12 2k4vA12 ALA 35 HB3 -0.00 0.03 0.09 -0.04 1.41 1.48 2k4vA12 GLU 36 H -0.02 -0.05 -0.44 -0.55 8.60 7.54 2k4vA12 GLU 36 HA -0.01 0.14 0.43 -0.75 4.29 4.10 2k4vA12 GLU 36 HB2 -0.03 0.01 0.04 -0.04 2.09 2.07 2k4vA12 GLU 36 HB3 -0.04 -0.09 0.07 -0.04 1.99 1.88 2k4vA12 GLU 36 HG2 -0.00 0.05 -0.29 -0.04 2.34 2.06 2k4vA12 GLU 36 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.30 2k4vA12 SER 37 H 0.01 0.03 -0.07 -0.55 8.46 7.88 2k4vA12 SER 37 HA 0.02 0.23 0.73 -0.75 4.49 4.72 2k4vA12 SER 37 HB2 0.04 -0.02 0.13 -0.04 3.95 4.07 2k4vA12 SER 37 HB3 0.02 0.02 -0.11 -0.04 3.93 3.82 2k4vA12 GLY 38 H 0.03 0.12 -0.04 -0.55 8.43 7.99 2k4vA12 GLY 38 HA2 0.03 0.08 0.35 -0.51 4.01 3.96 2k4vA12 GLY 38 HA3 0.03 0.10 0.77 -0.51 4.01 4.41 2k4vA12 ALA 39 H 0.04 0.20 0.21 -0.55 8.40 8.30 2k4vA12 ALA 39 HA 0.03 0.12 0.71 -0.75 4.34 4.45 2k4vA12 ALA 39 HB3 0.00 0.03 0.16 -0.04 1.41 1.56 2k4vA12 TYR 40 H -0.02 0.65 0.44 -0.55 8.29 8.81 2k4vA12 TYR 40 HA -0.05 -0.11 0.24 -0.75 4.56 3.88 2k4vA12 TYR 40 HB2 -0.01 0.10 -0.04 -0.04 3.06 3.07 2k4vA12 TYR 40 HB3 -0.01 -0.04 -0.02 -0.04 2.98 2.87 2k4vA12 TYR 40 HD2 -0.04 0.00 -0.23 -0.04 7.15 6.84 2k4vA12 TYR 40 HE2 -0.01 0.01 -0.34 -0.04 6.85 6.48 2k4vA12 VAL 41 H -0.03 0.62 0.22 -0.55 8.24 8.50 2k4vA12 VAL 41 HA -0.58 0.22 0.83 -0.75 4.13 3.85 2k4vA12 VAL 41 HB -0.87 -0.01 0.02 -0.04 2.12 1.22 2k4vA12 VAL 41 HG13 -0.72 0.01 -0.34 -0.04 0.97 -0.13 2k4vA12 VAL 41 HG23 -0.26 -0.01 -0.25 -0.04 0.95 0.39 2k4vA12 HIS 42 H -0.48 0.72 0.23 -0.55 8.41 8.33 2k4vA12 HIS 42 HA -0.16 0.06 0.86 -0.75 4.63 4.63 2k4vA12 HIS 42 HB2 -0.16 -0.03 0.06 -0.04 3.26 3.09 2k4vA12 HIS 42 HB3 -0.25 0.03 0.20 -0.04 3.20 3.13 2k4vA12 HIS 42 HD2 -0.10 -0.03 -0.41 -0.04 6.97 6.38 2k4vA12 HIS 42 HE1 0.02 -0.02 -0.08 -0.04 7.75 7.63 2k4vA12 PHE 43 H -0.39 0.46 0.41 -0.55 8.34 8.27 2k4vA12 PHE 43 HA -0.22 0.36 1.02 -0.75 4.62 5.03 2k4vA12 PHE 43 HB2 -1.56 0.06 0.18 -0.04 3.15 1.79 2k4vA12 PHE 43 HB3 -0.65 -0.03 0.04 -0.04 3.06 2.38 2k4vA12 PHE 43 HD2 -0.43 0.04 -0.04 -0.04 7.28 6.81 2k4vA12 PHE 43 HE2 -0.55 -0.04 0.00 -0.04 7.38 6.75 2k4vA12 PHE 43 HZ -0.25 0.01 0.06 -0.04 7.32 7.10 2k4vA12 ASP 44 H 0.04 0.47 0.35 -0.55 8.40 8.71 2k4vA12 ASP 44 HA 0.02 0.08 0.99 -0.75 4.63 4.97 2k4vA12 ASP 44 HB2 0.14 0.03 -0.14 -0.04 2.71 2.69 2k4vA12 ASP 44 HB3 0.07 -0.06 0.14 -0.04 2.70 2.81 2k4vA12 MET 45 H 0.04 0.54 0.43 -0.55 8.47 8.93 2k4vA12 MET 45 HA 0.07 0.55 1.17 -0.75 4.52 5.55 2k4vA12 MET 45 HB2 0.16 0.08 0.12 -0.04 2.15 2.47 2k4vA12 MET 45 HB3 0.21 -0.03 0.01 -0.04 2.03 2.18 2k4vA12 MET 45 HG2 0.24 0.05 -0.07 -0.04 2.63 2.82 2k4vA12 MET 45 HG3 0.27 -0.12 -0.23 -0.04 2.56 2.43 2k4vA12 MET 45 HE3 0.21 0.03 -0.06 -0.04 2.10 2.24 2k4vA12 ASP 46 H -0.16 0.36 0.42 -0.55 8.40 8.48 2k4vA12 ASP 46 HA -1.21 0.15 0.57 -0.75 4.63 3.38 2k4vA12 ASP 46 HB2 -0.30 0.13 0.32 -0.04 2.71 2.82 2k4vA12 ASP 46 HB3 -0.21 0.01 -0.09 -0.04 2.70 2.36 2k4vA12 GLY 47 H -0.55 0.49 0.33 -0.55 8.43 8.15 2k4vA12 GLY 47 HA2 -0.28 -0.03 0.38 -0.51 4.01 3.58 2k4vA12 GLY 47 HA3 -0.20 0.29 0.94 -0.51 4.01 4.53 2k4vA12 GLU 48 H 0.16 0.61 0.35 -0.55 8.60 9.17 2k4vA12 GLU 48 HA 0.26 0.28 0.48 -0.75 4.29 4.54 2k4vA12 GLU 48 HB2 0.09 -0.10 -0.64 -0.04 2.09 1.40 2k4vA12 GLU 48 HB3 0.09 0.08 -0.25 -0.04 1.99 1.87 2k4vA12 GLU 48 HG2 0.08 -0.06 -0.13 -0.04 2.34 2.19 2k4vA12 GLU 48 HG3 0.08 -0.07 -0.23 -0.04 2.34 2.08 2k4vA12 ILE 49 H 0.07 0.00 -0.20 -0.55 8.25 7.57 2k4vA12 ILE 49 HA 0.02 0.19 0.91 -0.75 4.18 4.54 2k4vA12 ILE 49 HB -0.09 0.15 0.08 -0.04 1.89 1.99 2k4vA12 ILE 49 HG12 -0.10 -0.10 -0.16 -0.04 1.49 1.09 2k4vA12 ILE 49 HG13 -0.14 -0.09 -0.57 -0.04 1.21 0.37 2k4vA12 ILE 49 HG23 -0.05 -0.02 -0.20 -0.04 0.93 0.62 2k4vA12 ILE 49 HD13 -0.65 0.01 -0.21 -0.04 0.88 -0.01 2k4vA12 ASP 50 H 0.02 0.43 0.10 -0.55 8.40 8.41 2k4vA12 ASP 50 HA 0.02 -0.07 0.37 -0.75 4.63 4.20 2k4vA12 ASP 50 HB2 0.02 0.26 0.25 -0.04 2.71 3.19 2k4vA12 ASP 50 HB3 0.02 0.00 0.26 -0.04 2.70 2.94 2k4vA12 GLY 51 H 0.04 0.15 -0.14 -0.55 8.43 7.93 2k4vA12 GLY 51 HA2 0.04 0.00 0.25 -0.51 4.01 3.80 2k4vA12 GLY 51 HA3 0.03 0.14 0.52 -0.51 4.01 4.19 2k4vA12 LYS 52 H 0.04 0.28 -0.78 -0.55 8.42 7.42 2k4vA12 LYS 52 HA 0.05 0.09 0.48 -0.75 4.32 4.18 2k4vA12 LYS 52 HB2 0.04 0.18 0.20 -0.04 1.87 2.24 2k4vA12 LYS 52 HB3 0.05 0.04 0.06 -0.04 1.79 1.90 2k4vA12 LYS 52 HG2 0.03 -0.04 0.02 -0.04 1.46 1.43 2k4vA12 LYS 52 HG3 0.03 0.08 0.02 -0.04 1.46 1.55 2k4vA12 LYS 52 HD2 0.02 0.05 0.07 -0.04 1.69 1.78 2k4vA12 LYS 52 HD3 0.02 -0.01 0.04 -0.04 1.68 1.69 2k4vA12 LYS 52 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 2k4vA12 LYS 52 HE3 0.02 -0.04 0.03 -0.04 2.99 2.96 2k4vA12 PRO 53 HA 0.15 0.25 0.72 -0.51 4.44 5.04 2k4vA12 PRO 53 HB2 0.06 -0.01 0.09 -0.04 2.28 2.38 2k4vA12 PRO 53 HB3 0.06 0.01 0.18 -0.04 2.02 2.22 2k4vA12 PRO 53 HG2 0.07 -0.00 0.10 -0.04 2.03 2.15 2k4vA12 PRO 53 HG3 0.05 -0.00 0.12 -0.04 2.03 2.16 2k4vA12 PRO 53 HD2 0.06 0.04 0.27 -0.04 3.68 4.01 2k4vA12 PRO 53 HD3 0.06 0.24 0.34 -0.04 3.65 4.24 2k4vA12 PHE 54 H 0.14 0.43 0.31 -0.55 8.34 8.67 2k4vA12 PHE 54 HA 0.04 0.09 0.48 -0.75 4.62 4.47 2k4vA12 PHE 54 HB2 0.07 -0.02 0.05 -0.04 3.15 3.21 2k4vA12 PHE 54 HB3 0.08 0.18 -0.18 -0.04 3.06 3.10 2k4vA12 PHE 54 HD2 -0.27 0.03 -0.29 -0.04 7.28 6.71 2k4vA12 PHE 54 HE2 -0.15 0.02 -0.28 -0.04 7.38 6.94 2k4vA12 PHE 54 HZ -0.05 -0.04 -0.22 -0.04 7.32 6.97 2k4vA12 SER 55 H 0.09 0.24 0.13 -0.55 8.46 8.37 2k4vA12 SER 55 HA -0.35 0.18 0.75 -0.75 4.49 4.32 2k4vA12 SER 55 HB2 -0.05 0.01 0.08 -0.04 3.95 3.94 2k4vA12 SER 55 HB3 -0.09 0.04 0.07 -0.04 3.93 3.90 2k4vA12 ASP 56 H -0.17 0.76 0.33 -0.55 8.40 8.77 2k4vA12 ASP 56 HA 0.09 0.10 0.71 -0.75 4.63 4.78 2k4vA12 ASP 56 HB2 0.02 0.03 -0.16 -0.04 2.71 2.55 2k4vA12 ASP 56 HB3 0.05 -0.02 -0.04 -0.04 2.70 2.65 2k4vA12 SER 57 H 0.12 0.26 0.21 -0.55 8.46 8.51 2k4vA12 SER 57 HA 0.11 0.04 0.85 -0.75 4.49 4.74 2k4vA12 SER 57 HB2 -0.06 0.25 0.19 -0.04 3.95 4.29 2k4vA12 SER 57 HB3 0.05 -0.05 -0.03 -0.04 3.93 3.86 2k4vA12 PHE 58 H -0.17 0.44 0.23 -0.55 8.34 8.29 2k4vA12 PHE 58 HA 0.02 0.13 0.77 -0.75 4.62 4.78 2k4vA12 PHE 58 HB2 0.08 0.02 0.03 -0.04 3.15 3.24 2k4vA12 PHE 58 HB3 0.06 0.06 -0.14 -0.04 3.06 3.00 2k4vA12 PHE 58 HD2 0.09 0.01 -0.25 -0.04 7.28 7.10 2k4vA12 PHE 58 HE2 -0.14 0.01 -0.09 -0.04 7.38 7.12 2k4vA12 PHE 58 HZ 0.05 0.00 -0.06 -0.04 7.32 7.27 2k4vA12 GLU 59 H 0.18 0.21 0.19 -0.55 8.60 8.63 2k4vA12 GLU 59 HA 0.11 0.19 1.09 -0.75 4.29 4.92 2k4vA12 GLU 59 HB2 0.04 -0.02 0.09 -0.04 2.09 2.16 2k4vA12 GLU 59 HB3 0.20 0.02 -0.04 -0.04 1.99 2.13 2k4vA12 GLU 59 HG2 -0.14 -0.01 0.00 -0.04 2.34 2.15 2k4vA12 GLU 59 HG3 -0.22 -0.04 -0.28 -0.04 2.34 1.75 2k4vA12 LEU 60 H 0.35 0.51 0.28 -0.55 8.37 8.96 2k4vA12 LEU 60 HA 0.20 0.20 0.84 -0.75 4.35 4.84 2k4vA12 LEU 60 HB2 0.55 -0.03 -0.04 -0.04 1.64 2.08 2k4vA12 LEU 60 HB3 0.24 0.00 -0.18 -0.04 1.64 1.67 2k4vA12 LEU 60 HG 0.52 -0.08 -0.37 -0.04 1.64 1.67 2k4vA12 LEU 60 HD13 0.17 0.02 -0.08 -0.04 0.93 1.00 2k4vA12 LEU 60 HD23 0.17 0.05 -0.03 -0.04 0.89 1.04 2k4vA12 PRO 61 HA 0.16 0.13 0.61 -0.51 4.44 4.83 2k4vA12 PRO 61 HB2 0.08 -0.03 0.09 -0.04 2.28 2.37 2k4vA12 PRO 61 HB3 0.05 0.07 0.13 -0.04 2.02 2.23 2k4vA12 PRO 61 HG2 0.09 -0.06 0.05 -0.04 2.03 2.07 2k4vA12 PRO 61 HG3 0.06 0.12 0.06 -0.04 2.03 2.23 2k4vA12 PRO 61 HD2 0.12 0.12 0.22 -0.04 3.68 4.10 2k4vA12 PRO 61 HD3 0.07 0.18 0.11 -0.04 3.65 3.97 2k4vA12 ARG 62 H 0.09 0.64 0.17 -0.55 8.46 8.80 2k4vA12 ARG 62 HA -0.04 0.02 0.33 -0.75 4.34 3.90 2k4vA12 ARG 62 HB2 0.05 0.04 0.03 -0.04 1.90 1.99 2k4vA12 ARG 62 HB3 0.03 0.01 -0.00 -0.04 1.80 1.80 2k4vA12 ARG 62 HG2 0.07 0.06 0.14 -0.04 1.67 1.90 2k4vA12 ARG 62 HG3 0.08 -0.03 -0.04 -0.04 1.67 1.63 2k4vA12 ARG 62 HD2 0.07 -0.00 0.04 -0.04 3.22 3.29 2k4vA12 ARG 62 HD3 0.05 -0.13 0.17 -0.04 3.22 3.28 2k4vA12 ASP 63 H 0.09 0.11 -0.39 -0.55 8.40 7.66 2k4vA12 ASP 63 HA 0.15 0.12 0.33 -0.75 4.63 4.49 2k4vA12 ASP 63 HB2 0.09 0.03 0.07 -0.04 2.71 2.85 2k4vA12 ASP 63 HB3 0.09 -0.01 0.01 -0.04 2.70 2.75 2k4vA12 THR 64 H 0.12 0.46 -0.39 -0.55 8.28 7.92 2k4vA12 THR 64 HA 0.18 0.16 0.74 -0.75 4.39 4.72 2k4vA12 THR 64 HB 0.13 -0.03 0.08 -0.04 4.32 4.46 2k4vA12 THR 64 HG23 0.09 0.01 -0.16 -0.04 1.22 1.12 2k4vA12 ALA 65 H 0.07 0.22 -0.20 -0.55 8.40 7.95 2k4vA12 ALA 65 HA 0.29 0.08 0.27 -0.75 4.34 4.23 2k4vA12 ALA 65 HB3 -0.26 0.03 -0.06 -0.04 1.41 1.08 2k4vA12 PHE 66 H -0.14 0.22 -0.14 -0.55 8.34 7.73 2k4vA12 PHE 66 HA 0.20 0.10 0.42 -0.75 4.62 4.58 2k4vA12 PHE 66 HB2 0.16 0.05 -0.04 -0.04 3.15 3.28 2k4vA12 PHE 66 HB3 0.05 0.02 0.05 -0.04 3.06 3.14 2k4vA12 PHE 66 HD2 -0.25 0.00 0.00 -0.04 7.28 6.99 2k4vA12 PHE 66 HE2 -0.26 0.05 -0.01 -0.04 7.38 7.12 2k4vA12 PHE 66 HZ -0.22 0.01 -0.04 -0.04 7.32 7.03 2k4vA12 ASN 67 H 0.28 0.19 -0.76 -0.55 8.53 7.69 2k4vA12 ASN 67 HA 0.22 0.09 0.27 -0.75 4.76 4.58 2k4vA12 ASN 67 HB2 0.20 -0.01 0.05 -0.04 2.88 3.08 2k4vA12 ASN 67 HB3 0.14 0.18 0.03 -0.04 2.79 3.10 2k4vA12 ASN 67 HD21 0.10 0.04 0.03 -0.04 7.03 7.16 2k4vA12 ASN 67 HD22 0.05 0.01 0.01 -0.04 7.74 7.77 2k4vA12 PHE 68 H 0.30 0.28 -0.60 -0.55 8.34 7.77 2k4vA12 PHE 68 HA -0.08 -0.00 0.32 -0.75 4.62 4.10 2k4vA12 PHE 68 HB2 -0.71 -0.06 0.03 -0.04 3.15 2.36 2k4vA12 PHE 68 HB3 -0.65 0.26 0.10 -0.04 3.06 2.73 2k4vA12 PHE 68 HD2 -0.10 0.04 -0.07 -0.04 7.28 7.11 2k4vA12 PHE 68 HE2 0.02 -0.00 -0.10 -0.04 7.38 7.26 2k4vA12 PHE 68 HZ -0.00 -0.00 -0.09 -0.04 7.32 7.18 2k4vA12 ALA 69 H -0.53 0.30 -0.35 -0.55 8.40 7.27 2k4vA12 ALA 69 HA -0.67 0.02 0.34 -0.75 4.34 3.28 2k4vA12 ALA 69 HB3 -0.28 0.04 0.02 -0.04 1.41 1.14 2k4vA12 SER 70 H -0.16 0.45 -0.30 -0.55 8.46 7.91 2k4vA12 SER 70 HA -0.15 0.09 0.44 -0.75 4.49 4.12 2k4vA12 SER 70 HB2 -0.08 0.04 0.10 -0.04 3.95 3.97 2k4vA12 SER 70 HB3 -0.09 -0.01 0.02 -0.04 3.93 3.81 2k4vA12 ASP 71 H -0.16 0.20 -0.09 -0.55 8.40 7.80 2k4vA12 ASP 71 HA -0.25 0.06 0.37 -0.75 4.63 4.05 2k4vA12 ASP 71 HB2 -0.40 0.04 0.15 -0.04 2.71 2.46 2k4vA12 ASP 71 HB3 -0.98 -0.00 -0.08 -0.04 2.70 1.60 2k4vA12 ALA 72 H -0.17 0.67 0.05 -0.55 8.40 8.40 2k4vA12 ALA 72 HA 0.11 -0.00 0.32 -0.75 4.34 4.02 2k4vA12 ALA 72 HB3 0.13 0.02 -0.04 -0.04 1.41 1.47 2k4vA12 THR 73 H -0.13 0.39 -0.45 -0.55 8.28 7.55 2k4vA12 THR 73 HA -0.05 0.01 0.45 -0.75 4.39 4.05 2k4vA12 THR 73 HB -0.11 0.13 0.09 -0.04 4.32 4.39 2k4vA12 THR 73 HG23 -0.08 -0.02 -0.10 -0.04 1.22 0.97 2k4vA12 ARG 74 H -0.13 0.40 -0.19 -0.55 8.46 7.98 2k4vA12 ARG 74 HA -0.10 0.02 0.36 -0.75 4.34 3.86 2k4vA12 ARG 74 HB2 -0.11 0.06 0.10 -0.04 1.90 1.91 2k4vA12 ARG 74 HB3 -0.15 0.06 0.19 -0.04 1.80 1.86 2k4vA12 ARG 74 HG2 -0.09 -0.01 -0.16 -0.04 1.67 1.37 2k4vA12 ARG 74 HG3 -0.09 -0.02 0.02 -0.04 1.67 1.54 2k4vA12 ARG 74 HD2 -0.07 -0.02 -0.04 -0.04 3.22 3.05 2k4vA12 ARG 74 HD3 -0.08 -0.00 -0.03 -0.04 3.22 3.07 2k4vA12 VAL 75 H -0.12 0.74 -0.05 -0.55 8.24 8.25 2k4vA12 VAL 75 HA 0.04 0.04 0.42 -0.75 4.13 3.88 2k4vA12 VAL 75 HB 0.03 0.09 0.04 -0.04 2.12 2.23 2k4vA12 VAL 75 HG13 0.14 -0.01 -0.20 -0.04 0.97 0.86 2k4vA12 VAL 75 HG23 -0.21 0.03 -0.13 -0.04 0.95 0.61 2k4vA12 ALA 76 H -0.01 0.42 -0.31 -0.55 8.40 7.95 2k4vA12 ALA 76 HA -0.07 0.02 0.18 -0.75 4.34 3.71 2k4vA12 ALA 76 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 2k4vA12 GLN 77 H -0.07 0.49 -0.27 -0.55 8.47 8.08 2k4vA12 GLN 77 HA -0.15 -0.03 0.36 -0.75 4.36 3.79 2k4vA12 GLN 77 HB2 -0.28 0.06 -0.02 -0.04 2.15 1.87 2k4vA12 GLN 77 HB3 -0.14 -0.04 -0.02 -0.04 2.02 1.78 2k4vA12 GLN 77 HG2 -0.11 0.08 0.18 -0.04 2.40 2.51 2k4vA12 GLN 77 HG3 -0.15 0.02 -0.09 -0.04 2.39 2.13 2k4vA12 GLN 77 HE21 -0.10 -0.04 -0.05 -0.04 6.97 6.74 2k4vA12 GLN 77 HE22 -0.11 0.02 -0.02 -0.04 7.69 7.54 2k4vA12 LYS 78 H -0.07 0.42 -0.21 -0.55 8.42 8.00 2k4vA12 LYS 78 HA -0.12 0.03 0.51 -0.75 4.32 3.99 2k4vA12 LYS 78 HB2 -0.02 0.13 0.12 -0.04 1.87 2.06 2k4vA12 LYS 78 HB3 -0.12 -0.07 0.04 -0.04 1.79 1.59 2k4vA12 LYS 78 HG2 -0.08 -0.07 0.04 -0.04 1.46 1.31 2k4vA12 LYS 78 HG3 -0.07 0.28 0.11 -0.04 1.46 1.74 2k4vA12 LYS 78 HD2 -0.05 -0.04 -0.01 -0.04 1.69 1.55 2k4vA12 LYS 78 HD3 -0.05 -0.06 -0.04 -0.04 1.68 1.49 2k4vA12 LYS 78 HE2 -0.04 -0.02 -0.24 -0.04 2.99 2.64 2k4vA12 LYS 78 HE3 0.02 0.06 0.01 -0.04 2.99 3.04 2k4vA12 HIS 79 H 0.00 0.28 -0.46 -0.55 8.41 7.69 2k4vA12 HIS 79 HA -0.12 0.09 0.55 -0.75 4.63 4.40 2k4vA12 HIS 79 HB2 -0.33 0.05 0.02 -0.04 3.26 2.95 2k4vA12 HIS 79 HB3 -0.57 -0.05 0.05 -0.04 3.20 2.58 2k4vA12 HIS 79 HD2 -0.01 0.24 -0.03 -0.04 6.97 7.13 2k4vA12 HIS 79 HE1 0.15 -0.01 -0.06 -0.04 7.75 7.79 2k4vA12 GLY 80 H -0.09 0.29 -0.55 -0.55 8.43 7.53 2k4vA12 GLY 80 HA2 -0.02 -0.00 0.17 -0.51 4.01 3.65 2k4vA12 GLY 80 HA3 -0.05 0.10 0.73 -0.51 4.01 4.28 2k4vA12 LEU 81 H -0.09 0.44 0.05 -0.55 8.37 8.23 2k4vA12 LEU 81 HA 0.01 -0.01 0.33 -0.75 4.35 3.93 2k4vA12 LEU 81 HB2 -0.07 -0.01 -0.45 -0.04 1.64 1.08 2k4vA12 LEU 81 HB3 -0.03 -0.04 -0.08 -0.04 1.64 1.44 2k4vA12 LEU 81 HG -0.01 -0.04 -0.10 -0.04 1.64 1.45 2k4vA12 LEU 81 HD13 -0.07 -0.00 -0.15 -0.04 0.93 0.67 2k4vA12 LEU 81 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 2k4vA12 HIS 82 H 0.09 0.11 -0.01 -0.55 8.41 8.06 2k4vA12 HIS 82 HA -0.04 0.15 0.28 -0.75 4.63 4.27 2k4vA12 HIS 82 HB2 0.04 -0.00 0.15 -0.04 3.26 3.41 2k4vA12 HIS 82 HB3 0.01 -0.10 0.17 -0.04 3.20 3.24 2k4vA12 HIS 82 HD2 -0.01 0.09 -0.27 -0.04 6.97 6.74 2k4vA12 HIS 82 HE1 -0.02 -0.04 -0.00 -0.04 7.75 7.64 2k4vA12 PRO 83 HA 0.05 0.12 0.52 -0.51 4.44 4.61 2k4vA12 PRO 83 HB2 -0.01 0.13 0.17 -0.04 2.28 2.53 2k4vA12 PRO 83 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 2k4vA12 PRO 83 HG2 -0.06 0.09 -0.08 -0.04 2.03 1.94 2k4vA12 PRO 83 HG3 -0.04 0.02 -0.02 -0.04 2.03 1.95 2k4vA12 PRO 83 HD2 -0.09 0.15 -0.06 -0.04 3.68 3.64 2k4vA12 PRO 83 HD3 -0.06 0.05 -0.19 -0.04 3.65 3.40 2k4vA12 LYS 84 H -0.08 0.17 -0.76 -0.55 8.42 7.20 2k4vA12 LYS 84 HA -0.16 0.11 0.14 -0.75 4.32 3.65 2k4vA12 LYS 84 HB2 -0.65 -0.02 -0.00 -0.04 1.87 1.16 2k4vA12 LYS 84 HB3 -0.40 0.04 -0.04 -0.04 1.79 1.35 2k4vA12 LYS 84 HG2 -0.11 -0.09 -0.08 -0.04 1.46 1.14 2k4vA12 LYS 84 HG3 -0.14 0.04 -0.03 -0.04 1.46 1.29 2k4vA12 LYS 84 HD2 -0.13 0.01 -0.12 -0.04 1.69 1.41 2k4vA12 LYS 84 HD3 -0.12 0.03 -0.07 -0.04 1.68 1.48 2k4vA12 LYS 84 HE2 -0.12 0.00 -0.03 -0.04 2.99 2.80 2k4vA12 LYS 84 HE3 -0.17 0.01 -0.02 -0.04 2.99 2.77 2k4vA12 PHE 85 H -0.13 0.04 -0.14 -0.55 8.34 7.56 2k4vA12 PHE 85 HA -0.01 0.15 0.59 -0.75 4.62 4.60 2k4vA12 PHE 85 HB2 0.00 -0.06 0.03 -0.04 3.15 3.08 2k4vA12 PHE 85 HB3 -0.00 0.02 0.03 -0.04 3.06 3.07 2k4vA12 PHE 85 HD2 0.00 0.03 0.02 -0.04 7.28 7.29 2k4vA12 PHE 85 HE2 -0.01 0.03 -0.00 -0.04 7.38 7.35 2k4vA12 PHE 85 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 2k4vA12 GLY 86 H 0.15 -0.02 -0.27 -0.55 8.43 7.74 2k4vA12 GLY 86 HA2 0.04 0.21 0.27 -0.51 4.01 4.01 2k4vA12 GLY 86 HA3 0.05 0.22 0.75 -0.51 4.01 4.53 2k4vA12 ALA 87 H 0.08 0.20 -0.21 -0.55 8.40 7.93 2k4vA12 ALA 87 HA 0.04 -0.04 0.28 -0.75 4.34 3.87 2k4vA12 ALA 87 HB3 0.05 0.07 0.05 -0.04 1.41 1.53 2k4vA12 ILE 88 H 0.05 0.52 -0.54 -0.55 8.25 7.72 2k4vA12 ILE 88 HA 0.05 -0.06 0.45 -0.75 4.18 3.87 2k4vA12 ILE 88 HB 0.06 0.06 0.02 -0.04 1.89 1.99 2k4vA12 ILE 88 HG12 0.07 -0.22 0.12 -0.04 1.49 1.42 2k4vA12 ILE 88 HG13 0.06 0.15 0.16 -0.04 1.21 1.54 2k4vA12 ILE 88 HG23 0.11 -0.02 -0.25 -0.04 0.93 0.74 2k4vA12 ILE 88 HD13 0.13 0.07 0.06 -0.04 0.88 1.10 2k4vA12 THR 89 H 0.02 0.12 0.16 -0.55 8.28 8.03 2k4vA12 THR 89 HA 0.00 0.11 0.37 -0.75 4.39 4.12 2k4vA12 THR 89 HB 0.01 -0.07 0.11 -0.04 4.32 4.34 2k4vA12 THR 89 HG23 -0.00 0.00 -0.05 -0.04 1.22 1.13 2k4vA12 ARG 90 H -0.01 0.04 -0.08 -0.55 8.46 7.86 2k4vA12 ARG 90 HA -0.08 0.13 0.64 -0.75 4.34 4.28 2k4vA12 ARG 90 HB2 -0.05 -0.03 0.15 -0.04 1.90 1.93 2k4vA12 ARG 90 HB3 -0.19 0.03 0.07 -0.04 1.80 1.67 2k4vA12 ARG 90 HG2 -0.01 -0.06 -0.01 -0.04 1.67 1.55 2k4vA12 ARG 90 HG3 -0.01 0.01 0.03 -0.04 1.67 1.66 2k4vA12 ARG 90 HD2 -0.04 0.05 -0.01 -0.04 3.22 3.18 2k4vA12 ARG 90 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2k4vA12 VAL 91 H -0.07 0.41 -0.06 -0.55 8.24 7.97 2k4vA12 VAL 91 HA -0.04 0.08 0.29 -0.75 4.13 3.71 2k4vA12 VAL 91 HB -0.03 -0.08 0.12 -0.04 2.12 2.08 2k4vA12 VAL 91 HG13 -0.01 -0.00 -0.16 -0.04 0.97 0.76 2k4vA12 VAL 91 HG23 -0.01 0.09 0.03 -0.04 0.95 1.02 2k4vA12 HIS 92 H 0.04 0.28 0.17 -0.55 8.41 8.35 2k4vA12 HIS 92 HA 0.02 0.02 0.54 -0.75 4.63 4.45 2k4vA12 HIS 92 HB2 0.03 0.22 0.21 -0.04 3.26 3.68 2k4vA12 HIS 92 HB3 0.02 -0.16 0.06 -0.04 3.20 3.08 2k4vA12 HIS 92 HD2 0.06 0.17 0.16 -0.04 6.97 7.32 2k4vA12 HIS 92 HE1 -0.04 -0.04 0.03 -0.04 7.75 7.65 2k4vA12 LYS 93 H 0.02 0.36 0.23 -0.55 8.42 8.49 2k4vA12 LYS 93 HA 0.04 0.19 0.70 -0.75 4.32 4.49 2k4vA12 LYS 93 HB2 0.01 0.04 0.13 -0.04 1.87 2.00 2k4vA12 LYS 93 HB3 0.01 -0.05 0.21 -0.04 1.79 1.92 2k4vA12 LYS 93 HG2 -0.01 0.15 -0.13 -0.04 1.46 1.44 2k4vA12 LYS 93 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.43 2k4vA12 LYS 93 HD2 -0.01 0.07 -0.15 -0.04 1.69 1.57 2k4vA12 LYS 93 HD3 -0.02 0.04 -0.07 -0.04 1.68 1.59 2k4vA12 LYS 93 HE2 -0.00 -0.10 0.07 -0.04 2.99 2.92 2k4vA12 LYS 93 HE3 -0.04 0.03 0.00 -0.04 2.99 2.94 2k4vA12 GLU 94 H 0.09 0.19 -0.50 -0.55 8.60 7.83 2k4vA12 GLU 94 HA 0.04 0.12 0.54 -0.75 4.29 4.23 2k4vA12 GLU 94 HB2 0.06 0.09 0.05 -0.04 2.09 2.25 2k4vA12 GLU 94 HB3 0.04 -0.06 0.17 -0.04 1.99 2.10 2k4vA12 GLU 94 HG2 0.10 0.06 0.02 -0.04 2.34 2.47 2k4vA12 GLU 94 HG3 0.06 0.03 -0.02 -0.04 2.34 2.37 2k4vA12 TYR 95 H 0.13 0.29 -0.91 -0.55 8.29 7.25 2k4vA12 TYR 95 HA -0.07 0.09 0.47 -0.75 4.56 4.30 2k4vA12 TYR 95 HB2 -0.05 0.12 0.03 -0.04 3.06 3.13 2k4vA12 TYR 95 HB3 -0.04 0.05 0.02 -0.04 2.98 2.97 2k4vA12 TYR 95 HD2 -0.06 0.00 -0.05 -0.04 7.15 7.00 2k4vA12 TYR 95 HE2 -0.01 0.04 -0.00 -0.04 6.85 6.84 2k4vA12 ASP 96 H 0.03 0.25 -0.09 -0.55 8.40 8.05 2k4vA12 ASP 96 HA -0.16 0.12 0.53 -0.75 4.63 4.37 2k4vA12 ASP 96 HB2 -0.06 0.06 0.10 -0.04 2.71 2.76 2k4vA12 ASP 96 HB3 -0.02 0.02 0.06 -0.04 2.70 2.72 2k4vA12 ALA 97 H -0.01 0.08 -0.40 -0.55 8.40 7.52 2k4vA12 ALA 97 HA 0.04 0.11 0.45 -0.75 4.34 4.18 2k4vA12 ALA 97 HB3 0.04 0.06 0.08 -0.04 1.41 1.54 2k4vA12 MET 98 H -0.15 0.53 0.01 -0.55 8.47 8.31 2k4vA12 MET 98 HA -0.00 0.05 0.59 -0.75 4.52 4.41 2k4vA12 MET 98 HB2 -0.47 -0.02 0.05 -0.04 2.15 1.66 2k4vA12 MET 98 HB3 -1.15 0.04 0.08 -0.04 2.03 0.95 2k4vA12 MET 98 HG2 -0.20 0.01 0.20 -0.04 2.63 2.59 2k4vA12 MET 98 HG3 -0.16 0.04 -0.09 -0.04 2.56 2.32 2k4vA12 MET 98 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.99 2k4vA12 PHE 99 H -0.04 0.34 -0.41 -0.55 8.34 7.67 2k4vA12 PHE 99 HA 0.04 -0.00 0.41 -0.75 4.62 4.31 2k4vA12 PHE 99 HB2 -0.47 0.24 0.22 -0.04 3.15 3.09 2k4vA12 PHE 99 HB3 -0.21 0.15 0.17 -0.04 3.06 3.12 2k4vA12 PHE 99 HD2 -0.35 0.04 -0.10 -0.04 7.28 6.83 2k4vA12 PHE 99 HE2 -0.29 -0.00 -0.04 -0.04 7.38 7.01 2k4vA12 PHE 99 HZ -0.42 0.02 -0.02 -0.04 7.32 6.85 2k4vA12 GLU 100 H 0.12 0.39 -0.28 -0.55 8.60 8.29 2k4vA12 GLU 100 HA 0.08 0.07 0.43 -0.75 4.29 4.12 2k4vA12 GLU 100 HB2 0.06 -0.01 0.10 -0.04 2.09 2.20 2k4vA12 GLU 100 HB3 0.09 0.02 0.11 -0.04 1.99 2.16 2k4vA12 GLU 100 HG2 0.07 0.11 0.25 -0.04 2.34 2.73 2k4vA12 GLU 100 HG3 0.08 0.00 -0.05 -0.04 2.34 2.34 2k4vA12 ASP 101 H 0.11 0.29 -0.30 -0.55 8.40 7.94 2k4vA12 ASP 101 HA 0.12 0.07 0.56 -0.75 4.63 4.62 2k4vA12 ASP 101 HB2 0.22 0.09 0.13 -0.04 2.71 3.11 2k4vA12 ASP 101 HB3 0.26 0.04 0.21 -0.04 2.70 3.17 2k4vA12 ILE 102 H 0.12 0.66 0.03 -0.55 8.25 8.51 2k4vA12 ILE 102 HA 0.10 0.01 0.36 -0.75 4.18 3.89 2k4vA12 ILE 102 HB 0.06 0.11 0.07 -0.04 1.89 2.10 2k4vA12 ILE 102 HG12 -0.38 -0.05 -0.00 -0.04 1.49 1.02 2k4vA12 ILE 102 HG13 -0.02 0.15 0.11 -0.04 1.21 1.41 2k4vA12 ILE 102 HG23 -0.38 -0.01 -0.16 -0.04 0.93 0.33 2k4vA12 ILE 102 HD13 -0.18 -0.01 -0.10 -0.04 0.88 0.55 2k4vA12 ARG 103 H 0.18 0.43 -0.32 -0.55 8.46 8.20 2k4vA12 ARG 103 HA 0.25 0.00 0.44 -0.75 4.34 4.28 2k4vA12 ARG 103 HB2 0.07 -0.03 0.06 -0.04 1.90 1.96 2k4vA12 ARG 103 HB3 -0.08 0.02 0.10 -0.04 1.80 1.79 2k4vA12 ARG 103 HG2 -0.03 -0.06 -0.00 -0.04 1.67 1.54 2k4vA12 ARG 103 HG3 0.03 0.01 0.18 -0.04 1.67 1.85 2k4vA12 ARG 103 HD2 0.03 -0.00 0.01 -0.04 3.22 3.22 2k4vA12 ARG 103 HD3 0.05 0.07 -0.28 -0.04 3.22 3.02 2k4vA12 ALA 104 H 0.09 0.31 -0.52 -0.55 8.40 7.73 2k4vA12 ALA 104 HA 0.11 0.12 0.55 -0.75 4.34 4.36 2k4vA12 ALA 104 HB3 0.08 0.04 0.14 -0.04 1.41 1.62 2k4vA12 LYS 105 H 0.08 0.44 -0.01 -0.55 8.42 8.37 2k4vA12 LYS 105 HA 0.01 0.05 0.47 -0.75 4.32 4.10 2k4vA12 LYS 105 HB2 0.03 0.13 0.13 -0.04 1.87 2.12 2k4vA12 LYS 105 HB3 -0.01 -0.04 0.02 -0.04 1.79 1.73 2k4vA12 LYS 105 HG2 0.12 0.25 -0.01 -0.04 1.46 1.77 2k4vA12 LYS 105 HG3 0.19 -0.05 -0.04 -0.04 1.46 1.51 2k4vA12 LYS 105 HD2 0.03 -0.01 -0.07 -0.04 1.69 1.59 2k4vA12 LYS 105 HD3 0.05 -0.03 -0.07 -0.04 1.68 1.60 2k4vA12 LYS 105 HE2 -0.07 0.00 -0.01 -0.04 2.99 2.88 2k4vA12 LYS 105 HE3 -0.05 -0.01 0.03 -0.04 2.99 2.93 2k4vA12 LEU 106 H 0.02 0.61 -0.12 -0.55 8.37 8.33 2k4vA12 LEU 106 HA -0.03 0.01 0.47 -0.75 4.35 4.04 2k4vA12 LEU 106 HB2 0.05 0.09 0.12 -0.04 1.64 1.86 2k4vA12 LEU 106 HB3 0.05 -0.02 -0.00 -0.04 1.64 1.63 2k4vA12 LEU 106 HG -0.09 -0.09 -0.01 -0.04 1.64 1.41 2k4vA12 LEU 106 HD13 -0.20 0.04 -0.11 -0.04 0.93 0.62 2k4vA12 LEU 106 HD23 -0.22 -0.03 -0.01 -0.04 0.89 0.58 2k4vA12 HIS 107 H 0.15 0.19 -0.56 -0.55 8.41 7.64 2k4vA12 HIS 107 HA 0.06 0.06 0.70 -0.75 4.63 4.70 2k4vA12 HIS 107 HB2 0.06 0.06 0.15 -0.04 3.26 3.49 2k4vA12 HIS 107 HB3 0.08 0.16 0.18 -0.04 3.20 3.57 2k4vA12 HIS 107 HD2 0.05 -0.02 0.05 -0.04 6.97 7.01 2k4vA12 HIS 107 HE1 -0.05 -0.03 -0.01 -0.04 7.75 7.61 2k4vA12 ALA 108 H 0.04 0.18 -0.36 -0.55 8.40 7.72 2k4vA12 ALA 108 HA -0.10 0.05 0.30 -0.75 4.34 3.84 2k4vA12 ALA 108 HB3 -0.15 0.02 -0.02 -0.04 1.41 1.21 2k4vA12 HIS 109 H 0.15 0.38 -0.25 -0.55 8.41 8.13 2k4vA12 HIS 109 HA 0.04 0.12 0.70 -0.75 4.63 4.74 2k4vA12 HIS 109 HB2 0.29 -0.01 -0.12 -0.04 3.26 3.38 2k4vA12 HIS 109 HB3 0.10 0.00 -0.09 -0.04 3.20 3.17 2k4vA12 HIS 109 HD2 0.01 -0.05 0.02 -0.04 6.97 6.91 2k4vA12 HIS 109 HE1 -0.08 -0.05 -0.02 -0.04 7.75 7.55 2k4vA12 PRO 110 HA 0.07 -0.00 0.44 -0.51 4.44 4.44 2k4vA12 PRO 110 HB2 0.05 0.00 0.10 -0.04 2.28 2.39 2k4vA12 PRO 110 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 2k4vA12 PRO 110 HG2 0.06 0.03 0.16 -0.04 2.03 2.24 2k4vA12 PRO 110 HG3 0.04 0.04 0.10 -0.04 2.03 2.16 2k4vA12 PRO 110 HD2 0.13 0.11 0.19 -0.04 3.68 4.07 2k4vA12 PRO 110 HD3 0.04 0.14 0.12 -0.04 3.65 3.91 2k4vA12 GLY 111 H 0.06 0.17 0.20 -0.55 8.43 8.32 2k4vA12 GLY 111 HA2 0.02 0.18 0.73 -0.51 4.01 4.43 2k4vA12 GLY 111 HA3 -0.00 0.04 0.32 -0.51 4.01 3.86 2k4vA12 GLU 112 H 0.04 0.06 -0.11 -0.55 8.60 8.04 2k4vA12 GLU 112 HA 0.04 0.13 0.48 -0.75 4.29 4.18 2k4vA12 GLU 112 HB2 0.04 -0.03 0.03 -0.04 2.09 2.09 2k4vA12 GLU 112 HB3 0.05 0.06 0.02 -0.04 1.99 2.08 2k4vA12 GLU 112 HG2 0.07 0.07 -0.03 -0.04 2.34 2.41 2k4vA12 GLU 112 HG3 0.05 -0.14 0.05 -0.04 2.34 2.26 2k4vA12 PRO 113 HA 0.01 0.05 0.37 -0.51 4.44 4.36 2k4vA12 PRO 113 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 2k4vA12 PRO 113 HB3 0.01 0.02 0.11 -0.04 2.02 2.11 2k4vA12 PRO 113 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 2k4vA12 PRO 113 HG3 0.02 0.08 0.11 -0.04 2.03 2.20 2k4vA12 PRO 113 HD2 0.04 0.06 0.16 -0.04 3.68 3.89 2k4vA12 PRO 113 HD3 0.04 0.13 0.25 -0.04 3.65 4.03 2k4vA12 VAL 114 H 0.01 0.10 0.18 -0.55 8.24 7.97 2k4vA12 VAL 114 HA 0.02 0.14 0.57 -0.75 4.13 4.11 2k4vA12 VAL 114 HB 0.01 0.11 0.13 -0.04 2.12 2.32 2k4vA12 VAL 114 HG13 0.01 -0.00 0.02 -0.04 0.97 0.95 2k4vA12 VAL 114 HG23 0.01 -0.08 0.09 -0.04 0.95 0.93 2k4vA12 ASP 115 H 0.02 0.17 0.14 -0.55 8.40 8.18 2k4vA12 ASP 115 HA 0.01 0.15 0.70 -0.75 4.63 4.74 2k4vA12 ASP 115 HB2 0.02 -0.03 0.15 -0.04 2.71 2.80 2k4vA12 ASP 115 HB3 0.02 0.14 -0.18 -0.04 2.70 2.64 2k4vA12 LEU 116 H 0.01 0.15 0.03 -0.55 8.37 8.02 2k4vA12 LEU 116 HA 0.02 0.14 0.39 -0.75 4.35 4.14 2k4vA12 LEU 116 HB2 0.01 0.08 0.07 -0.04 1.64 1.76 2k4vA12 LEU 116 HB3 0.01 0.03 0.12 -0.04 1.64 1.76 2k4vA12 LEU 116 HG 0.01 -0.11 0.08 -0.04 1.64 1.57 2k4vA12 LEU 116 HD13 0.01 0.04 -0.07 -0.04 0.93 0.86 2k4vA12 LEU 116 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 2k4vA12 GLU 117 H 0.01 0.08 -0.13 -0.55 8.60 8.01 2k4vA12 GLU 117 HA 0.01 0.13 0.34 -0.75 4.29 4.02 2k4vA12 GLU 117 HB2 -0.00 0.06 0.02 -0.04 2.09 2.13 2k4vA12 GLU 117 HB3 0.00 0.00 0.04 -0.04 1.99 1.99 2k4vA12 GLU 117 HG2 -0.01 0.07 -0.25 -0.04 2.34 2.11 2k4vA12 GLU 117 HG3 -0.00 0.05 -0.05 -0.04 2.34 2.29 2k4vA12 ARG 118 H 0.01 0.10 -0.59 -0.55 8.46 7.42 2k4vA12 ARG 118 HA -0.01 0.05 0.19 -0.75 4.34 3.81 2k4vA12 ARG 118 HB2 0.01 -0.10 0.12 -0.04 1.90 1.89 2k4vA12 ARG 118 HB3 0.02 0.07 0.09 -0.04 1.80 1.94 2k4vA12 ARG 118 HG2 0.01 0.00 0.01 -0.04 1.67 1.65 2k4vA12 ARG 118 HG3 0.01 0.03 -0.05 -0.04 1.67 1.62 2k4vA12 ARG 118 HD2 -0.00 0.01 0.01 -0.04 3.22 3.19 2k4vA12 ARG 118 HD3 -0.01 0.01 0.03 -0.04 3.22 3.21 2k4vA12 ILE 119 H 0.03 0.21 -0.17 -0.55 8.25 7.76 2k4vA12 ILE 119 HA 0.09 0.11 0.45 -0.75 4.18 4.09 2k4vA12 ILE 119 HB 0.05 0.05 0.04 -0.04 1.89 1.98 2k4vA12 ILE 119 HG12 0.03 0.01 0.05 -0.04 1.49 1.54 2k4vA12 ILE 119 HG13 0.04 0.00 0.02 -0.04 1.21 1.22 2k4vA12 ILE 119 HG23 0.06 -0.00 -0.02 -0.04 0.93 0.93 2k4vA12 ILE 119 HD13 0.05 0.00 -0.06 -0.04 0.88 0.83 2k4vA12 ILE 120 H 0.04 0.10 -0.36 -0.55 8.25 7.48 2k4vA12 ILE 120 HA 0.09 0.04 0.34 -0.75 4.18 3.90 2k4vA12 ILE 120 HB 0.02 0.05 0.11 -0.04 1.89 2.03 2k4vA12 ILE 120 HG12 0.03 -0.03 0.01 -0.04 1.49 1.47 2k4vA12 ILE 120 HG13 0.03 0.11 0.12 -0.04 1.21 1.43 2k4vA12 ILE 120 HG23 0.03 -0.02 0.03 -0.04 0.93 0.93 2k4vA12 ILE 120 HD13 0.02 -0.05 -0.06 -0.04 0.88 0.74 2k4vA12 ARG 121 H -0.03 0.31 -0.36 -0.55 8.46 7.83 2k4vA12 ARG 121 HA -0.05 -0.04 0.31 -0.75 4.34 3.80 2k4vA12 ARG 121 HB2 -0.17 0.12 0.16 -0.04 1.90 1.97 2k4vA12 ARG 121 HB3 -0.11 -0.06 0.05 -0.04 1.80 1.63 2k4vA12 ARG 121 HG2 -0.04 0.27 -0.12 -0.04 1.67 1.74 2k4vA12 ARG 121 HG3 -0.05 -0.07 -0.05 -0.04 1.67 1.46 2k4vA12 ARG 121 HD2 -0.03 0.01 -0.08 -0.04 3.22 3.08 2k4vA12 ARG 121 HD3 -0.02 -0.10 -0.09 -0.04 3.22 2.97 2k4vA12 HIS 122 H 0.02 0.41 0.44 -0.55 8.41 8.74 2k4vA12 HIS 122 HA 0.00 0.02 0.56 -0.75 4.63 4.46 2k4vA12 HIS 122 HB2 0.00 0.09 -0.06 -0.04 3.26 3.26 2k4vA12 HIS 122 HB3 0.00 -0.15 -0.02 -0.04 3.20 3.00 2k4vA12 HIS 122 HD2 0.00 -0.10 0.05 -0.04 6.97 6.88 2k4vA12 HIS 122 HE1 0.01 -0.05 0.01 -0.04 7.75 7.67 2k4vA12 GLU 123 H 0.09 0.19 -0.05 -0.55 8.60 8.28 2k4vA12 GLU 123 HA 0.05 0.04 0.40 -0.75 4.29 4.02 2k4vA12 GLU 123 HB2 0.02 0.00 0.08 -0.04 2.09 2.16 2k4vA12 GLU 123 HB3 0.02 0.13 0.08 -0.04 1.99 2.18 2k4vA12 GLU 123 HG2 0.02 0.02 0.12 -0.04 2.34 2.46 2k4vA12 GLU 123 HG3 0.01 0.01 -0.00 -0.04 2.34 2.31 2k4vA12 GLY 124 H 0.04 0.11 0.01 -0.55 8.43 8.04 2k4vA12 GLY 124 HA2 0.03 0.19 0.78 -0.51 4.01 4.50 2k4vA12 GLY 124 HA3 0.02 0.01 0.35 -0.51 4.01 3.89 2k4vA12 SER 125 H 0.01 0.11 0.04 -0.55 8.46 8.08 2k4vA12 SER 125 HA 0.01 0.22 0.42 -0.75 4.49 4.37 2k4vA12 SER 125 HB2 0.00 -0.02 -0.01 -0.04 3.95 3.89 2k4vA12 SER 125 HB3 0.00 0.03 0.05 -0.04 3.93 3.97