============================================================================= 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 -6.439 7.052 -7.282 -99.200 -91.000 PHE 5 1.000 -1.284 9.939 -1.999 -99.200 -91.000 HIS 9 0.900 -7.693 5.778 2.976 -99.200 -91.000 HIS 11 0.900 -12.591 5.333 -2.091 -99.200 -91.000 HIS 26 0.900 -12.378 0.934 2.396 -99.200 -91.000 TYR 29 0.840 0.515 5.552 2.122 -99.200 -91.000 TYR 40 0.840 6.820 -3.398 9.761 -99.200 -91.000 HIS 42 0.900 0.130 -4.351 9.376 -99.200 -91.000 PHE 43 1.000 2.743 -1.191 1.971 -99.200 -91.000 PHE 54 1.000 -11.137 -6.054 -1.077 -99.200 -91.000 PHE 58 1.000 0.677 -4.937 0.269 -99.200 -91.000 PHE 66 1.000 11.798 2.000 -2.173 -99.200 -91.000 PHE 68 1.000 4.203 1.596 -3.851 -99.200 -91.000 HIS 79 0.900 -9.957 -9.907 -3.036 -99.200 -91.000 HIS 82 0.900 -11.289 -9.389 -15.928 -99.200 -91.000 PHE 85 1.000 1.972 -3.115 -17.506 -99.200 -91.000 HIS 92 0.900 -1.070 12.479 -12.343 -99.200 -91.000 TYR 95 0.840 5.521 2.638 -9.012 -99.200 -91.000 PHE 99 1.000 10.157 4.120 -6.188 -99.200 -91.000 HIS 107 0.900 16.700 9.519 5.244 -99.200 -91.000 HIS 109 0.900 13.012 12.780 4.711 -99.200 -91.000 HIS 122 0.900 3.181 20.786 -14.638 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k4vA18 GLN 1 HA 0.07 -0.07 0.15 -0.75 4.36 3.76 2k4vA18 GLN 1 HB2 0.04 0.01 0.04 -0.04 2.15 2.21 2k4vA18 GLN 1 HB3 0.04 -0.01 0.05 -0.04 2.02 2.06 2k4vA18 GLN 1 HG2 0.04 0.01 -0.03 -0.04 2.40 2.38 2k4vA18 GLN 1 HG3 0.05 0.01 -0.23 -0.04 2.39 2.19 2k4vA18 GLN 1 HE21 0.05 0.01 0.02 -0.04 6.97 7.01 2k4vA18 GLN 1 HE22 0.05 0.02 0.01 -0.04 7.69 7.72 2k4vA18 GLY 2 H 0.09 0.13 -0.04 -0.55 8.43 8.06 2k4vA18 GLY 2 HA2 0.08 0.00 0.33 -0.51 4.01 3.90 2k4vA18 GLY 2 HA3 0.01 0.15 0.47 -0.51 4.01 4.13 2k4vA18 HIS 3 H 0.14 0.48 -0.40 -0.55 8.41 8.08 2k4vA18 HIS 3 HA 0.01 0.34 0.49 -0.75 4.63 4.71 2k4vA18 HIS 3 HB2 0.02 0.00 0.13 -0.04 3.26 3.37 2k4vA18 HIS 3 HB3 0.05 0.02 0.16 -0.04 3.20 3.39 2k4vA18 HIS 3 HD2 0.09 -0.03 0.02 -0.04 6.97 6.99 2k4vA18 HIS 3 HE1 0.07 -0.07 -0.04 -0.04 7.75 7.67 2k4vA18 MET 4 H 0.10 0.42 0.24 -0.55 8.47 8.68 2k4vA18 MET 4 HA 0.13 0.10 0.61 -0.75 4.52 4.61 2k4vA18 MET 4 HB2 0.20 -0.01 0.16 -0.04 2.15 2.46 2k4vA18 MET 4 HB3 0.11 0.03 -0.04 -0.04 2.03 2.09 2k4vA18 MET 4 HG2 0.11 0.02 -0.09 -0.04 2.63 2.63 2k4vA18 MET 4 HG3 0.18 -0.02 -0.22 -0.04 2.56 2.45 2k4vA18 MET 4 HE3 0.05 0.00 -0.05 -0.04 2.10 2.07 2k4vA18 PHE 5 H 0.21 0.24 0.20 -0.55 8.34 8.44 2k4vA18 PHE 5 HA -0.00 0.16 0.98 -0.75 4.62 5.00 2k4vA18 PHE 5 HB2 0.03 -0.02 0.05 -0.04 3.15 3.16 2k4vA18 PHE 5 HB3 0.08 0.00 0.12 -0.04 3.06 3.22 2k4vA18 PHE 5 HD2 0.09 0.01 -0.00 -0.04 7.28 7.33 2k4vA18 PHE 5 HE2 0.09 -0.03 -0.07 -0.04 7.38 7.34 2k4vA18 PHE 5 HZ 0.09 -0.04 -0.05 -0.04 7.32 7.28 2k4vA18 GLU 6 H -0.45 0.66 0.38 -0.55 8.60 8.64 2k4vA18 GLU 6 HA -0.31 0.11 0.59 -0.75 4.29 3.93 2k4vA18 GLU 6 HB2 -0.11 0.03 0.03 -0.04 2.09 2.01 2k4vA18 GLU 6 HB3 -0.05 0.04 -0.22 -0.04 1.99 1.72 2k4vA18 GLU 6 HG2 0.05 0.08 -0.18 -0.04 2.34 2.25 2k4vA18 GLU 6 HG3 -0.05 -0.08 -0.26 -0.04 2.34 1.90 2k4vA18 PRO 7 HA -0.14 0.01 0.58 -0.51 4.44 4.38 2k4vA18 PRO 7 HB2 -0.10 0.05 0.13 -0.04 2.28 2.32 2k4vA18 PRO 7 HB3 -0.06 0.03 0.13 -0.04 2.02 2.07 2k4vA18 PRO 7 HG2 -0.10 0.04 0.16 -0.04 2.03 2.08 2k4vA18 PRO 7 HG3 -0.07 0.04 0.10 -0.04 2.03 2.07 2k4vA18 PRO 7 HD2 -0.14 0.11 0.22 -0.04 3.68 3.83 2k4vA18 PRO 7 HD3 -0.16 0.12 0.13 -0.04 3.65 3.70 2k4vA18 GLY 8 H -0.48 0.17 0.35 -0.55 8.43 7.93 2k4vA18 GLY 8 HA2 -0.92 0.18 0.47 -0.51 4.01 3.24 2k4vA18 GLY 8 HA3 -0.36 0.14 0.75 -0.51 4.01 4.02 2k4vA18 HIS 9 H -0.23 0.47 0.06 -0.55 8.41 8.16 2k4vA18 HIS 9 HA 0.01 0.23 0.94 -0.75 4.63 5.06 2k4vA18 HIS 9 HB2 -0.11 0.05 -0.14 -0.04 3.26 3.03 2k4vA18 HIS 9 HB3 -0.11 -0.04 -0.14 -0.04 3.20 2.87 2k4vA18 HIS 9 HD2 0.04 -0.04 -0.21 -0.04 6.97 6.70 2k4vA18 HIS 9 HE1 -0.10 -0.02 -0.11 -0.04 7.75 7.47 2k4vA18 LEU 10 H -0.31 0.66 0.41 -0.55 8.37 8.58 2k4vA18 LEU 10 HA -0.03 0.23 0.85 -0.75 4.35 4.64 2k4vA18 LEU 10 HB2 0.37 -0.02 -0.02 -0.04 1.64 1.92 2k4vA18 LEU 10 HB3 0.16 -0.03 0.06 -0.04 1.64 1.79 2k4vA18 LEU 10 HG -0.05 0.07 -0.36 -0.04 1.64 1.25 2k4vA18 LEU 10 HD13 -0.30 -0.00 -0.12 -0.04 0.93 0.46 2k4vA18 LEU 10 HD23 0.13 -0.03 -0.12 -0.04 0.89 0.83 2k4vA18 HIS 11 H -0.05 0.44 0.18 -0.55 8.41 8.43 2k4vA18 HIS 11 HA 0.02 0.22 1.06 -0.75 4.63 5.19 2k4vA18 HIS 11 HB2 0.06 -0.02 0.12 -0.04 3.26 3.39 2k4vA18 HIS 11 HB3 0.02 -0.21 0.32 -0.04 3.20 3.29 2k4vA18 HIS 11 HD2 0.24 0.23 0.18 -0.04 6.97 7.58 2k4vA18 HIS 11 HE1 0.09 -0.06 0.02 -0.04 7.75 7.76 2k4vA18 LEU 12 H 0.23 0.69 0.31 -0.55 8.37 9.05 2k4vA18 LEU 12 HA 0.08 0.11 0.83 -0.75 4.35 4.61 2k4vA18 LEU 12 HB2 0.15 -0.06 0.05 -0.04 1.64 1.73 2k4vA18 LEU 12 HB3 0.12 0.06 -0.06 -0.04 1.64 1.72 2k4vA18 LEU 12 HG 0.14 -0.00 -0.32 -0.04 1.64 1.42 2k4vA18 LEU 12 HD13 0.15 -0.01 -0.16 -0.04 0.93 0.87 2k4vA18 LEU 12 HD23 0.17 0.04 -0.16 -0.04 0.89 0.90 2k4vA18 VAL 13 H -0.01 0.19 0.05 -0.55 8.24 7.92 2k4vA18 VAL 13 HA 0.00 0.24 0.48 -0.75 4.13 4.10 2k4vA18 VAL 13 HB -0.03 0.01 0.03 -0.04 2.12 2.08 2k4vA18 VAL 13 HG13 0.02 0.06 0.12 -0.04 0.97 1.14 2k4vA18 VAL 13 HG23 -0.24 0.00 -0.09 -0.04 0.95 0.58 2k4vA18 SER 14 H 0.03 0.17 0.15 -0.55 8.46 8.27 2k4vA18 SER 14 HA 0.03 0.10 0.58 -0.75 4.49 4.45 2k4vA18 SER 14 HB2 0.02 -0.08 0.11 -0.04 3.95 3.96 2k4vA18 SER 14 HB3 0.04 0.02 0.09 -0.04 3.93 4.04 2k4vA18 LEU 15 H 0.01 0.08 0.16 -0.55 8.37 8.08 2k4vA18 LEU 15 HA 0.00 0.11 0.34 -0.75 4.35 4.04 2k4vA18 LEU 15 HB2 -0.00 -0.10 0.13 -0.04 1.64 1.63 2k4vA18 LEU 15 HB3 -0.01 0.09 0.08 -0.04 1.64 1.77 2k4vA18 LEU 15 HG 0.00 -0.07 0.14 -0.04 1.64 1.67 2k4vA18 LEU 15 HD13 -0.02 0.03 0.04 -0.04 0.93 0.95 2k4vA18 LEU 15 HD23 -0.02 -0.00 0.12 -0.04 0.89 0.95 2k4vA18 PRO 16 HA 0.02 0.03 0.28 -0.51 4.44 4.26 2k4vA18 PRO 16 HB2 0.01 0.02 0.06 -0.04 2.28 2.33 2k4vA18 PRO 16 HB3 0.02 0.09 0.15 -0.04 2.02 2.24 2k4vA18 PRO 16 HG2 0.00 0.02 0.16 -0.04 2.03 2.17 2k4vA18 PRO 16 HG3 0.01 0.05 0.14 -0.04 2.03 2.18 2k4vA18 PRO 16 HD2 -0.00 0.07 0.22 -0.04 3.68 3.93 2k4vA18 PRO 16 HD3 0.00 0.17 0.23 -0.04 3.65 4.01 2k4vA18 GLY 17 H 0.02 0.15 0.16 -0.55 8.43 8.21 2k4vA18 GLY 17 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 2k4vA18 GLY 17 HA3 0.01 0.18 0.78 -0.51 4.01 4.47 2k4vA18 LEU 18 H 0.01 0.37 0.02 -0.55 8.37 8.22 2k4vA18 LEU 18 HA 0.02 0.03 0.26 -0.75 4.35 3.90 2k4vA18 LEU 18 HB2 0.02 0.13 0.01 -0.04 1.64 1.76 2k4vA18 LEU 18 HB3 0.02 0.07 0.13 -0.04 1.64 1.82 2k4vA18 LEU 18 HG 0.02 -0.14 -0.17 -0.04 1.64 1.30 2k4vA18 LEU 18 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2k4vA18 LEU 18 HD23 0.03 0.03 0.00 -0.04 0.89 0.91 2k4vA18 ASP 19 H 0.00 0.11 -0.16 -0.55 8.40 7.81 2k4vA18 ASP 19 HA -0.00 0.10 0.53 -0.75 4.63 4.50 2k4vA18 ASP 19 HB2 -0.01 -0.01 -0.00 -0.04 2.71 2.65 2k4vA18 ASP 19 HB3 -0.01 0.02 0.01 -0.04 2.70 2.68 2k4vA18 GLN 20 H 0.00 -0.04 -0.07 -0.55 8.47 7.82 2k4vA18 GLN 20 HA -0.00 0.10 0.55 -0.75 4.36 4.25 2k4vA18 GLN 20 HB2 0.00 -0.04 0.11 -0.04 2.15 2.18 2k4vA18 GLN 20 HB3 0.02 0.00 0.02 -0.04 2.02 2.03 2k4vA18 GLN 20 HG2 0.03 -0.02 0.06 -0.04 2.40 2.43 2k4vA18 GLN 20 HG3 0.04 -0.13 0.09 -0.04 2.39 2.35 2k4vA18 GLN 20 HE21 0.10 -0.07 -0.10 -0.04 6.97 6.86 2k4vA18 GLN 20 HE22 -0.01 0.03 -0.07 -0.04 7.69 7.60 2k4vA18 GLN 21 H 0.03 0.07 0.06 -0.55 8.47 8.09 2k4vA18 GLN 21 HA 0.03 0.18 0.37 -0.75 4.36 4.18 2k4vA18 GLN 21 HB2 0.04 -0.09 0.15 -0.04 2.15 2.20 2k4vA18 GLN 21 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 2k4vA18 GLN 21 HG2 0.06 -0.00 -0.01 -0.04 2.40 2.41 2k4vA18 GLN 21 HG3 0.05 -0.03 -0.27 -0.04 2.39 2.09 2k4vA18 GLN 21 HE21 0.06 0.27 -0.03 -0.04 6.97 7.24 2k4vA18 GLN 21 HE22 0.04 -0.04 0.01 -0.04 7.69 7.65 2k4vA18 ASP 22 H 0.04 0.12 0.12 -0.55 8.40 8.13 2k4vA18 ASP 22 HA 0.04 0.14 0.43 -0.75 4.63 4.49 2k4vA18 ASP 22 HB2 0.04 0.04 0.14 -0.04 2.71 2.89 2k4vA18 ASP 22 HB3 0.04 -0.09 0.25 -0.04 2.70 2.87 2k4vA18 ILE 23 H 0.05 0.34 0.34 -0.55 8.25 8.43 2k4vA18 ILE 23 HA 0.08 0.08 0.90 -0.75 4.18 4.49 2k4vA18 ILE 23 HB 0.07 0.05 -0.05 -0.04 1.89 1.92 2k4vA18 ILE 23 HG12 0.05 -0.01 -0.15 -0.04 1.49 1.34 2k4vA18 ILE 23 HG13 0.06 -0.16 -0.11 -0.04 1.21 0.96 2k4vA18 ILE 23 HG23 0.05 0.09 -0.16 -0.04 0.93 0.87 2k4vA18 ILE 23 HD13 0.08 0.01 -0.52 -0.04 0.88 0.42 2k4vA18 ASN 24 H 0.14 0.26 0.10 -0.55 8.53 8.49 2k4vA18 ASN 24 HA 0.14 0.33 0.44 -0.75 4.76 4.91 2k4vA18 ASN 24 HB2 0.35 0.01 0.15 -0.04 2.88 3.35 2k4vA18 ASN 24 HB3 0.17 0.07 0.09 -0.04 2.79 3.08 2k4vA18 ASN 24 HD21 -0.01 -0.13 0.03 -0.04 7.03 6.88 2k4vA18 ASN 24 HD22 0.11 0.08 -0.13 -0.04 7.74 7.77 2k4vA18 ILE 25 H 0.27 0.56 0.30 -0.55 8.25 8.83 2k4vA18 ILE 25 HA 0.18 0.17 0.79 -0.75 4.18 4.57 2k4vA18 ILE 25 HB 0.22 -0.08 -0.02 -0.04 1.89 1.96 2k4vA18 ILE 25 HG12 0.35 0.09 -0.23 -0.04 1.49 1.67 2k4vA18 ILE 25 HG13 0.19 -0.12 -0.62 -0.04 1.21 0.63 2k4vA18 ILE 25 HG23 0.34 0.02 -0.18 -0.04 0.93 1.07 2k4vA18 ILE 25 HD13 0.11 0.00 -0.18 -0.04 0.88 0.77 2k4vA18 HIS 26 H 0.00 0.55 0.39 -0.55 8.41 8.81 2k4vA18 HIS 26 HA 0.20 0.19 1.04 -0.75 4.63 5.31 2k4vA18 HIS 26 HB2 0.07 -0.12 0.20 -0.04 3.26 3.37 2k4vA18 HIS 26 HB3 0.23 0.00 0.10 -0.04 3.20 3.48 2k4vA18 HIS 26 HD2 0.12 0.03 -0.30 -0.04 6.97 6.77 2k4vA18 HIS 26 HE1 -0.05 -0.02 -0.08 -0.04 7.75 7.56 2k4vA18 ILE 27 H 0.13 0.64 0.32 -0.55 8.25 8.78 2k4vA18 ILE 27 HA 0.25 0.30 0.98 -0.75 4.18 4.95 2k4vA18 ILE 27 HB 0.20 -0.05 0.12 -0.04 1.89 2.12 2k4vA18 ILE 27 HG12 0.26 0.07 -0.10 -0.04 1.49 1.69 2k4vA18 ILE 27 HG13 0.22 -0.03 -0.45 -0.04 1.21 0.91 2k4vA18 ILE 27 HG23 0.34 -0.02 -0.19 -0.04 0.93 1.02 2k4vA18 ILE 27 HD13 0.22 -0.02 -0.16 -0.04 0.88 0.88 2k4vA18 ARG 28 H 0.21 0.68 0.32 -0.55 8.46 9.12 2k4vA18 ARG 28 HA 0.14 0.23 1.06 -0.75 4.34 5.01 2k4vA18 ARG 28 HB2 0.08 -0.09 0.22 -0.04 1.90 2.08 2k4vA18 ARG 28 HB3 -0.01 0.06 0.09 -0.04 1.80 1.90 2k4vA18 ARG 28 HG2 0.03 0.07 0.05 -0.04 1.67 1.78 2k4vA18 ARG 28 HG3 0.16 -0.07 -0.05 -0.04 1.67 1.68 2k4vA18 ARG 28 HD2 -0.04 -0.01 -0.03 -0.04 3.22 3.09 2k4vA18 ARG 28 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.14 2k4vA18 TYR 29 H -0.20 0.59 0.10 -0.55 8.29 8.22 2k4vA18 TYR 29 HA -0.28 0.14 0.65 -0.75 4.56 4.32 2k4vA18 TYR 29 HB2 -0.28 -0.03 -0.03 -0.04 3.06 2.68 2k4vA18 TYR 29 HB3 0.21 0.01 -0.08 -0.04 2.98 3.08 2k4vA18 TYR 29 HD2 0.01 0.03 -0.18 -0.04 7.15 6.97 2k4vA18 TYR 29 HE2 0.08 0.08 -0.08 -0.04 6.85 6.88 2k4vA18 GLU 30 H -0.29 0.40 0.05 -0.55 8.60 8.21 2k4vA18 GLU 30 HA -0.23 0.14 0.92 -0.75 4.29 4.37 2k4vA18 GLU 30 HB2 -0.18 0.02 0.14 -0.04 2.09 2.03 2k4vA18 GLU 30 HB3 -0.18 0.03 -0.01 -0.04 1.99 1.79 2k4vA18 GLU 30 HG2 -0.19 0.10 -0.07 -0.04 2.34 2.13 2k4vA18 GLU 30 HG3 -0.15 -0.09 -0.34 -0.04 2.34 1.72 2k4vA18 VAL 31 H -0.18 0.19 0.14 -0.55 8.24 7.84 2k4vA18 VAL 31 HA -0.29 0.16 0.79 -0.75 4.13 4.03 2k4vA18 VAL 31 HB -0.12 0.00 0.17 -0.04 2.12 2.13 2k4vA18 VAL 31 HG13 -0.12 0.04 -0.12 -0.04 0.97 0.73 2k4vA18 VAL 31 HG23 -0.11 -0.02 -0.08 -0.04 0.95 0.69 2k4vA18 ARG 32 H -0.51 0.42 0.42 -0.55 8.46 8.24 2k4vA18 ARG 32 HA -0.16 0.17 0.79 -0.75 4.34 4.38 2k4vA18 ARG 32 HB2 -0.25 0.03 -0.07 -0.04 1.90 1.57 2k4vA18 ARG 32 HB3 -0.62 -0.06 -0.04 -0.04 1.80 1.04 2k4vA18 ARG 32 HG2 0.00 -0.02 0.04 -0.04 1.67 1.66 2k4vA18 ARG 32 HG3 -0.07 0.02 0.05 -0.04 1.67 1.63 2k4vA18 ARG 32 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.14 2k4vA18 ARG 32 HD3 0.26 -0.06 -0.15 -0.04 3.22 3.23 2k4vA18 GLN 33 H -0.02 0.17 0.12 -0.55 8.47 8.19 2k4vA18 GLN 33 HA 0.10 0.25 0.93 -0.75 4.36 4.88 2k4vA18 GLN 33 HB2 0.02 -0.04 0.07 -0.04 2.15 2.16 2k4vA18 GLN 33 HB3 0.03 0.05 -0.08 -0.04 2.02 1.97 2k4vA18 GLN 33 HG2 -0.03 -0.04 -0.09 -0.04 2.40 2.20 2k4vA18 GLN 33 HG3 -0.02 0.02 -0.06 -0.04 2.39 2.29 2k4vA18 GLN 33 HE21 -0.08 -0.12 -0.64 -0.04 6.97 6.09 2k4vA18 GLN 33 HE22 -0.06 0.01 -0.11 -0.04 7.69 7.49 2k4vA18 ASN 34 H 0.26 0.55 0.24 -0.55 8.53 9.03 2k4vA18 ASN 34 HA 0.07 0.17 0.82 -0.75 4.76 5.07 2k4vA18 ASN 34 HB2 -0.11 -0.04 0.09 -0.04 2.88 2.78 2k4vA18 ASN 34 HB3 -0.30 0.08 0.01 -0.04 2.79 2.53 2k4vA18 ASN 34 HD21 0.27 0.10 -0.08 -0.04 7.03 7.28 2k4vA18 ASN 34 HD22 0.04 -0.02 -0.28 -0.04 7.74 7.45 2k4vA18 ALA 35 H 0.01 0.20 0.12 -0.55 8.40 8.18 2k4vA18 ALA 35 HA 0.01 0.14 0.33 -0.75 4.34 4.07 2k4vA18 ALA 35 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 2k4vA18 GLU 36 H -0.02 -0.06 -0.45 -0.55 8.60 7.53 2k4vA18 GLU 36 HA -0.01 0.16 0.44 -0.75 4.29 4.12 2k4vA18 GLU 36 HB2 -0.03 0.01 0.04 -0.04 2.09 2.06 2k4vA18 GLU 36 HB3 -0.05 -0.07 0.06 -0.04 1.99 1.89 2k4vA18 GLU 36 HG2 -0.02 0.03 -0.22 -0.04 2.34 2.09 2k4vA18 GLU 36 HG3 -0.02 0.03 0.00 -0.04 2.34 2.32 2k4vA18 SER 37 H -0.01 0.00 -0.06 -0.55 8.46 7.84 2k4vA18 SER 37 HA 0.00 0.22 0.73 -0.75 4.49 4.70 2k4vA18 SER 37 HB2 -0.00 -0.00 -0.12 -0.04 3.95 3.78 2k4vA18 SER 37 HB3 0.00 -0.01 -0.05 -0.04 3.93 3.83 2k4vA18 GLY 38 H 0.02 0.14 0.02 -0.55 8.43 8.07 2k4vA18 GLY 38 HA2 0.02 0.07 0.34 -0.51 4.01 3.93 2k4vA18 GLY 38 HA3 0.01 0.12 0.75 -0.51 4.01 4.38 2k4vA18 ALA 39 H 0.01 0.21 0.23 -0.55 8.40 8.30 2k4vA18 ALA 39 HA 0.02 0.11 0.50 -0.75 4.34 4.21 2k4vA18 ALA 39 HB3 -0.03 0.02 0.16 -0.04 1.41 1.52 2k4vA18 TYR 40 H -0.02 0.71 0.46 -0.55 8.29 8.89 2k4vA18 TYR 40 HA -0.05 -0.01 0.40 -0.75 4.56 4.15 2k4vA18 TYR 40 HB2 -0.01 -0.00 -0.19 -0.04 3.06 2.82 2k4vA18 TYR 40 HB3 -0.01 -0.01 -0.14 -0.04 2.98 2.77 2k4vA18 TYR 40 HD2 -0.01 -0.01 -0.25 -0.04 7.15 6.84 2k4vA18 TYR 40 HE2 0.01 0.02 -0.36 -0.04 6.85 6.49 2k4vA18 VAL 41 H 0.05 0.60 0.23 -0.55 8.24 8.57 2k4vA18 VAL 41 HA -0.46 0.24 0.93 -0.75 4.13 4.08 2k4vA18 VAL 41 HB -0.72 -0.03 0.08 -0.04 2.12 1.41 2k4vA18 VAL 41 HG13 -0.93 0.00 -0.34 -0.04 0.97 -0.34 2k4vA18 VAL 41 HG23 -0.22 0.00 -0.19 -0.04 0.95 0.50 2k4vA18 HIS 42 H -0.36 0.59 0.25 -0.55 8.41 8.34 2k4vA18 HIS 42 HA -0.01 0.09 0.92 -0.75 4.63 4.88 2k4vA18 HIS 42 HB2 -0.10 -0.04 0.07 -0.04 3.26 3.15 2k4vA18 HIS 42 HB3 -0.17 0.02 0.18 -0.04 3.20 3.19 2k4vA18 HIS 42 HD2 -0.03 -0.02 -0.54 -0.04 6.97 6.34 2k4vA18 HIS 42 HE1 0.05 -0.01 -0.07 -0.04 7.75 7.68 2k4vA18 PHE 43 H -0.10 0.58 0.33 -0.55 8.34 8.60 2k4vA18 PHE 43 HA -0.08 0.30 0.99 -0.75 4.62 5.08 2k4vA18 PHE 43 HB2 -1.52 -0.01 0.21 -0.04 3.15 1.78 2k4vA18 PHE 43 HB3 -0.60 0.04 0.08 -0.04 3.06 2.53 2k4vA18 PHE 43 HD2 -0.14 0.14 -0.00 -0.04 7.28 7.24 2k4vA18 PHE 43 HE2 0.02 -0.03 -0.00 -0.04 7.38 7.33 2k4vA18 PHE 43 HZ 0.01 0.06 0.03 -0.04 7.32 7.38 2k4vA18 ASP 44 H 0.13 0.61 0.35 -0.55 8.40 8.94 2k4vA18 ASP 44 HA 0.13 0.13 0.95 -0.75 4.63 5.09 2k4vA18 ASP 44 HB2 0.17 0.01 -0.09 -0.04 2.71 2.76 2k4vA18 ASP 44 HB3 0.10 -0.04 0.12 -0.04 2.70 2.84 2k4vA18 MET 45 H 0.16 0.62 0.38 -0.55 8.47 9.08 2k4vA18 MET 45 HA 0.19 0.40 1.05 -0.75 4.52 5.40 2k4vA18 MET 45 HB2 0.32 -0.01 0.06 -0.04 2.15 2.49 2k4vA18 MET 45 HB3 0.36 0.01 0.03 -0.04 2.03 2.39 2k4vA18 MET 45 HG2 0.29 0.07 0.04 -0.04 2.63 2.99 2k4vA18 MET 45 HG3 0.29 -0.12 -0.40 -0.04 2.56 2.29 2k4vA18 MET 45 HE3 0.27 0.08 -0.07 -0.04 2.10 2.33 2k4vA18 ASP 46 H -0.01 0.37 0.38 -0.55 8.40 8.59 2k4vA18 ASP 46 HA -0.79 0.26 0.74 -0.75 4.63 4.09 2k4vA18 ASP 46 HB2 -0.27 0.10 0.28 -0.04 2.71 2.78 2k4vA18 ASP 46 HB3 -0.10 -0.03 -0.08 -0.04 2.70 2.45 2k4vA18 GLY 47 H -0.99 0.51 0.39 -0.55 8.43 7.79 2k4vA18 GLY 47 HA2 -0.50 0.00 0.25 -0.51 4.01 3.25 2k4vA18 GLY 47 HA3 -0.48 0.18 0.66 -0.51 4.01 3.86 2k4vA18 GLU 48 H 0.01 0.24 0.09 -0.55 8.60 8.39 2k4vA18 GLU 48 HA 0.16 0.34 0.37 -0.75 4.29 4.41 2k4vA18 GLU 48 HB2 0.05 -0.05 -0.63 -0.04 2.09 1.42 2k4vA18 GLU 48 HB3 0.01 0.06 -0.24 -0.04 1.99 1.77 2k4vA18 GLU 48 HG2 0.05 -0.02 0.07 -0.04 2.34 2.40 2k4vA18 GLU 48 HG3 0.03 0.05 -0.09 -0.04 2.34 2.29 2k4vA18 ILE 49 H 0.25 0.33 0.12 -0.55 8.25 8.40 2k4vA18 ILE 49 HA 0.09 0.13 1.06 -0.75 4.18 4.72 2k4vA18 ILE 49 HB -0.01 0.16 0.21 -0.04 1.89 2.22 2k4vA18 ILE 49 HG12 0.11 -0.21 -0.01 -0.04 1.49 1.33 2k4vA18 ILE 49 HG13 0.22 -0.04 -0.07 -0.04 1.21 1.29 2k4vA18 ILE 49 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.80 2k4vA18 ILE 49 HD13 -0.14 0.00 -0.17 -0.04 0.88 0.53 2k4vA18 ASP 50 H 0.06 0.61 0.26 -0.55 8.40 8.78 2k4vA18 ASP 50 HA 0.04 -0.02 0.37 -0.75 4.63 4.26 2k4vA18 ASP 50 HB2 0.04 -0.02 0.01 -0.04 2.71 2.70 2k4vA18 ASP 50 HB3 0.04 0.20 0.28 -0.04 2.70 3.17 2k4vA18 GLY 51 H 0.06 0.22 -0.37 -0.55 8.43 7.80 2k4vA18 GLY 51 HA2 0.04 0.01 0.18 -0.51 4.01 3.73 2k4vA18 GLY 51 HA3 0.04 0.09 0.54 -0.51 4.01 4.17 2k4vA18 LYS 52 H 0.06 0.29 -0.74 -0.55 8.42 7.48 2k4vA18 LYS 52 HA 0.04 0.13 0.63 -0.75 4.32 4.37 2k4vA18 LYS 52 HB2 0.05 0.22 0.21 -0.04 1.87 2.32 2k4vA18 LYS 52 HB3 0.05 -0.02 0.03 -0.04 1.79 1.81 2k4vA18 LYS 52 HG2 0.04 -0.05 -0.06 -0.04 1.46 1.35 2k4vA18 LYS 52 HG3 0.04 0.04 -0.22 -0.04 1.46 1.27 2k4vA18 LYS 52 HD2 0.04 0.10 0.06 -0.04 1.69 1.85 2k4vA18 LYS 52 HD3 0.04 -0.05 0.01 -0.04 1.68 1.64 2k4vA18 LYS 52 HE2 0.03 -0.05 0.00 -0.04 2.99 2.93 2k4vA18 LYS 52 HE3 0.03 0.06 0.03 -0.04 2.99 3.07 2k4vA18 PRO 53 HA -0.00 0.26 0.64 -0.51 4.44 4.82 2k4vA18 PRO 53 HB2 -0.02 -0.01 0.03 -0.04 2.28 2.23 2k4vA18 PRO 53 HB3 -0.01 0.00 0.12 -0.04 2.02 2.08 2k4vA18 PRO 53 HG2 0.02 -0.01 0.13 -0.04 2.03 2.14 2k4vA18 PRO 53 HG3 0.01 0.01 0.11 -0.04 2.03 2.12 2k4vA18 PRO 53 HD2 0.03 0.05 0.27 -0.04 3.68 3.99 2k4vA18 PRO 53 HD3 0.03 0.30 0.29 -0.04 3.65 4.22 2k4vA18 PHE 54 H -0.23 0.49 0.40 -0.55 8.34 8.45 2k4vA18 PHE 54 HA -0.10 0.11 0.73 -0.75 4.62 4.61 2k4vA18 PHE 54 HB2 -0.48 -0.02 0.03 -0.04 3.15 2.63 2k4vA18 PHE 54 HB3 -0.58 0.12 -0.12 -0.04 3.06 2.45 2k4vA18 PHE 54 HD2 -0.13 0.07 -0.17 -0.04 7.28 7.01 2k4vA18 PHE 54 HE2 -0.00 0.00 -0.22 -0.04 7.38 7.12 2k4vA18 PHE 54 HZ -0.00 -0.02 -0.13 -0.04 7.32 7.13 2k4vA18 SER 55 H 0.09 0.23 0.14 -0.55 8.46 8.37 2k4vA18 SER 55 HA -0.05 0.24 0.83 -0.75 4.49 4.75 2k4vA18 SER 55 HB2 0.02 -0.00 0.07 -0.04 3.95 3.99 2k4vA18 SER 55 HB3 -0.05 0.03 0.04 -0.04 3.93 3.91 2k4vA18 ASP 56 H 0.15 0.73 0.36 -0.55 8.40 9.10 2k4vA18 ASP 56 HA 0.16 0.12 0.81 -0.75 4.63 4.96 2k4vA18 ASP 56 HB2 0.29 0.02 -0.19 -0.04 2.71 2.79 2k4vA18 ASP 56 HB3 0.32 -0.00 -0.03 -0.04 2.70 2.95 2k4vA18 SER 57 H 0.17 0.25 0.23 -0.55 8.46 8.56 2k4vA18 SER 57 HA 0.16 0.12 0.81 -0.75 4.49 4.82 2k4vA18 SER 57 HB2 0.09 -0.06 0.01 -0.04 3.95 3.96 2k4vA18 SER 57 HB3 -0.00 0.18 0.16 -0.04 3.93 4.22 2k4vA18 PHE 58 H -0.12 0.51 0.26 -0.55 8.34 8.44 2k4vA18 PHE 58 HA 0.03 0.10 0.55 -0.75 4.62 4.55 2k4vA18 PHE 58 HB2 0.04 0.01 0.03 -0.04 3.15 3.19 2k4vA18 PHE 58 HB3 0.03 0.09 -0.02 -0.04 3.06 3.12 2k4vA18 PHE 58 HD2 -0.01 0.01 -0.28 -0.04 7.28 6.96 2k4vA18 PHE 58 HE2 -0.47 0.00 -0.10 -0.04 7.38 6.77 2k4vA18 PHE 58 HZ -0.24 0.02 -0.03 -0.04 7.32 7.03 2k4vA18 GLU 59 H 0.18 0.22 0.16 -0.55 8.60 8.61 2k4vA18 GLU 59 HA 0.21 0.31 1.10 -0.75 4.29 5.15 2k4vA18 GLU 59 HB2 0.04 -0.02 0.10 -0.04 2.09 2.17 2k4vA18 GLU 59 HB3 0.20 0.00 -0.04 -0.04 1.99 2.11 2k4vA18 GLU 59 HG2 -0.14 -0.00 0.04 -0.04 2.34 2.20 2k4vA18 GLU 59 HG3 -0.27 -0.05 -0.31 -0.04 2.34 1.67 2k4vA18 LEU 60 H 0.35 0.55 0.26 -0.55 8.37 8.98 2k4vA18 LEU 60 HA 0.17 0.19 0.83 -0.75 4.35 4.79 2k4vA18 LEU 60 HB2 0.53 -0.03 0.06 -0.04 1.64 2.16 2k4vA18 LEU 60 HB3 0.21 0.02 -0.43 -0.04 1.64 1.39 2k4vA18 LEU 60 HG 0.45 -0.08 -0.43 -0.04 1.64 1.54 2k4vA18 LEU 60 HD13 0.16 0.03 -0.18 -0.04 0.93 0.90 2k4vA18 LEU 60 HD23 0.13 0.04 -0.07 -0.04 0.89 0.96 2k4vA18 PRO 61 HA 0.15 0.17 0.66 -0.51 4.44 4.90 2k4vA18 PRO 61 HB2 0.04 -0.01 0.09 -0.04 2.28 2.36 2k4vA18 PRO 61 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 2k4vA18 PRO 61 HG2 0.05 -0.10 0.07 -0.04 2.03 2.00 2k4vA18 PRO 61 HG3 0.02 0.12 0.06 -0.04 2.03 2.19 2k4vA18 PRO 61 HD2 0.08 0.12 0.22 -0.04 3.68 4.06 2k4vA18 PRO 61 HD3 0.04 0.19 0.08 -0.04 3.65 3.92 2k4vA18 ARG 62 H 0.04 0.68 0.25 -0.55 8.46 8.88 2k4vA18 ARG 62 HA -0.11 0.03 0.30 -0.75 4.34 3.81 2k4vA18 ARG 62 HB2 -0.00 0.12 0.13 -0.04 1.90 2.10 2k4vA18 ARG 62 HB3 0.02 -0.01 0.12 -0.04 1.80 1.89 2k4vA18 ARG 62 HG2 0.05 -0.04 -0.16 -0.04 1.67 1.48 2k4vA18 ARG 62 HG3 -0.01 -0.04 -0.02 -0.04 1.67 1.56 2k4vA18 ARG 62 HD2 0.00 0.19 0.06 -0.04 3.22 3.43 2k4vA18 ARG 62 HD3 0.03 -0.04 0.02 -0.04 3.22 3.19 2k4vA18 ASP 63 H 0.03 0.06 -0.42 -0.55 8.40 7.52 2k4vA18 ASP 63 HA 0.14 0.13 0.37 -0.75 4.63 4.52 2k4vA18 ASP 63 HB2 0.06 0.04 0.06 -0.04 2.71 2.83 2k4vA18 ASP 63 HB3 0.06 -0.03 0.03 -0.04 2.70 2.72 2k4vA18 THR 64 H 0.02 0.40 -0.23 -0.55 8.28 7.93 2k4vA18 THR 64 HA 0.13 0.18 0.65 -0.75 4.39 4.59 2k4vA18 THR 64 HB 0.08 -0.02 0.12 -0.04 4.32 4.46 2k4vA18 THR 64 HG23 0.07 0.01 -0.11 -0.04 1.22 1.15 2k4vA18 ALA 65 H -0.16 0.31 -0.27 -0.55 8.40 7.74 2k4vA18 ALA 65 HA 0.16 0.05 0.34 -0.75 4.34 4.13 2k4vA18 ALA 65 HB3 -0.33 0.05 -0.10 -0.04 1.41 0.99 2k4vA18 PHE 66 H -0.44 0.23 -0.39 -0.55 8.34 7.19 2k4vA18 PHE 66 HA 0.29 0.08 0.38 -0.75 4.62 4.61 2k4vA18 PHE 66 HB2 0.14 0.07 -0.03 -0.04 3.15 3.28 2k4vA18 PHE 66 HB3 0.23 -0.01 0.08 -0.04 3.06 3.31 2k4vA18 PHE 66 HD2 -0.47 0.06 -0.01 -0.04 7.28 6.81 2k4vA18 PHE 66 HE2 -0.22 0.04 -0.00 -0.04 7.38 7.16 2k4vA18 PHE 66 HZ -0.09 0.03 -0.01 -0.04 7.32 7.21 2k4vA18 ASN 67 H 0.20 0.48 -0.60 -0.55 8.53 8.06 2k4vA18 ASN 67 HA 0.06 0.10 0.61 -0.75 4.76 4.78 2k4vA18 ASN 67 HB2 0.07 0.24 0.07 -0.04 2.88 3.23 2k4vA18 ASN 67 HB3 -0.00 -0.08 0.14 -0.04 2.79 2.80 2k4vA18 ASN 67 HD21 0.07 0.03 0.06 -0.04 7.03 7.14 2k4vA18 ASN 67 HD22 0.08 0.01 0.01 -0.04 7.74 7.81 2k4vA18 PHE 68 H 0.38 0.35 -0.48 -0.55 8.34 8.03 2k4vA18 PHE 68 HA -0.15 0.05 0.29 -0.75 4.62 4.05 2k4vA18 PHE 68 HB2 -0.33 -0.02 -0.00 -0.04 3.15 2.76 2k4vA18 PHE 68 HB3 -0.03 0.29 0.15 -0.04 3.06 3.43 2k4vA18 PHE 68 HD2 0.09 0.07 -0.03 -0.04 7.28 7.36 2k4vA18 PHE 68 HE2 0.11 0.00 -0.04 -0.04 7.38 7.41 2k4vA18 PHE 68 HZ -0.13 0.04 -0.04 -0.04 7.32 7.15 2k4vA18 ALA 69 H -1.08 0.22 -0.26 -0.55 8.40 6.73 2k4vA18 ALA 69 HA -0.21 0.05 0.27 -0.75 4.34 3.69 2k4vA18 ALA 69 HB3 -0.41 0.03 -0.00 -0.04 1.41 0.98 2k4vA18 SER 70 H -0.22 0.31 -0.41 -0.55 8.46 7.59 2k4vA18 SER 70 HA -0.19 0.04 0.37 -0.75 4.49 3.96 2k4vA18 SER 70 HB2 -0.16 0.14 0.13 -0.04 3.95 4.02 2k4vA18 SER 70 HB3 -0.15 0.00 0.02 -0.04 3.93 3.76 2k4vA18 ASP 71 H -0.36 0.34 -0.08 -0.55 8.40 7.76 2k4vA18 ASP 71 HA -0.36 0.07 0.43 -0.75 4.63 4.02 2k4vA18 ASP 71 HB2 -1.94 0.06 0.05 -0.04 2.71 0.84 2k4vA18 ASP 71 HB3 -1.23 0.01 -0.06 -0.04 2.70 1.39 2k4vA18 ALA 72 H -0.42 0.57 -0.02 -0.55 8.40 7.98 2k4vA18 ALA 72 HA 0.15 0.05 0.31 -0.75 4.34 4.10 2k4vA18 ALA 72 HB3 0.19 0.00 -0.03 -0.04 1.41 1.53 2k4vA18 THR 73 H -0.09 0.47 -0.25 -0.55 8.28 7.86 2k4vA18 THR 73 HA -0.00 0.03 0.41 -0.75 4.39 4.07 2k4vA18 THR 73 HB -0.11 0.17 0.12 -0.04 4.32 4.46 2k4vA18 THR 73 HG23 -0.04 -0.03 -0.09 -0.04 1.22 1.02 2k4vA18 ARG 74 H -0.13 0.34 -0.40 -0.55 8.46 7.72 2k4vA18 ARG 74 HA -0.09 -0.04 0.28 -0.75 4.34 3.73 2k4vA18 ARG 74 HB2 -0.14 0.20 0.19 -0.04 1.90 2.11 2k4vA18 ARG 74 HB3 -0.16 0.13 0.20 -0.04 1.80 1.93 2k4vA18 ARG 74 HG2 -0.11 -0.00 -0.12 -0.04 1.67 1.40 2k4vA18 ARG 74 HG3 -0.10 -0.05 0.02 -0.04 1.67 1.50 2k4vA18 ARG 74 HD2 -0.12 0.01 -0.03 -0.04 3.22 3.04 2k4vA18 ARG 74 HD3 -0.09 -0.02 -0.03 -0.04 3.22 3.05 2k4vA18 VAL 75 H -0.07 0.61 -0.16 -0.55 8.24 8.06 2k4vA18 VAL 75 HA -0.09 0.01 0.25 -0.75 4.13 3.55 2k4vA18 VAL 75 HB 0.13 0.11 0.01 -0.04 2.12 2.33 2k4vA18 VAL 75 HG13 0.28 -0.01 -0.14 -0.04 0.97 1.06 2k4vA18 VAL 75 HG23 0.07 0.06 -0.08 -0.04 0.95 0.96 2k4vA18 ALA 76 H -0.01 0.27 -0.56 -0.55 8.40 7.54 2k4vA18 ALA 76 HA -0.05 0.06 0.17 -0.75 4.34 3.77 2k4vA18 ALA 76 HB3 0.04 0.04 0.02 -0.04 1.41 1.46 2k4vA18 GLN 77 H -0.05 0.60 -0.04 -0.55 8.47 8.43 2k4vA18 GLN 77 HA -0.03 -0.11 0.25 -0.75 4.36 3.71 2k4vA18 GLN 77 HB2 -0.04 -0.13 -0.33 -0.04 2.15 1.61 2k4vA18 GLN 77 HB3 -0.02 0.03 -0.02 -0.04 2.02 1.98 2k4vA18 GLN 77 HG2 -0.07 0.28 0.10 -0.04 2.40 2.68 2k4vA18 GLN 77 HG3 -0.08 0.03 -0.12 -0.04 2.39 2.17 2k4vA18 GLN 77 HE21 -0.07 0.06 -0.05 -0.04 6.97 6.87 2k4vA18 GLN 77 HE22 -0.05 -0.05 -0.05 -0.04 7.69 7.50 2k4vA18 LYS 78 H -0.15 0.52 -0.16 -0.55 8.42 8.07 2k4vA18 LYS 78 HA -0.16 0.01 0.48 -0.75 4.32 3.89 2k4vA18 LYS 78 HB2 -0.40 0.12 0.02 -0.04 1.87 1.58 2k4vA18 LYS 78 HB3 -0.30 -0.03 0.00 -0.04 1.79 1.43 2k4vA18 LYS 78 HG2 -0.14 -0.08 0.03 -0.04 1.46 1.23 2k4vA18 LYS 78 HG3 -0.15 0.23 0.08 -0.04 1.46 1.57 2k4vA18 LYS 78 HD2 -0.14 -0.02 -0.03 -0.04 1.69 1.46 2k4vA18 LYS 78 HD3 -0.11 -0.07 -0.05 -0.04 1.68 1.41 2k4vA18 LYS 78 HE2 -0.13 -0.05 -0.41 -0.04 2.99 2.36 2k4vA18 LYS 78 HE3 -0.26 0.06 -0.08 -0.04 2.99 2.67 2k4vA18 HIS 79 H -0.20 0.28 -0.55 -0.55 8.41 7.39 2k4vA18 HIS 79 HA -0.13 0.11 0.54 -0.75 4.63 4.38 2k4vA18 HIS 79 HB2 -0.47 0.15 0.07 -0.04 3.26 2.98 2k4vA18 HIS 79 HB3 -0.38 -0.05 0.14 -0.04 3.20 2.87 2k4vA18 HIS 79 HD2 -0.09 0.03 -0.05 -0.04 6.97 6.82 2k4vA18 HIS 79 HE1 0.03 -0.09 -0.07 -0.04 7.75 7.58 2k4vA18 GLY 80 H -0.09 0.22 -0.65 -0.55 8.43 7.37 2k4vA18 GLY 80 HA2 -0.07 -0.03 0.25 -0.51 4.01 3.65 2k4vA18 GLY 80 HA3 -0.00 0.13 0.63 -0.51 4.01 4.26 2k4vA18 LEU 81 H -0.03 0.13 0.20 -0.55 8.37 8.13 2k4vA18 LEU 81 HA 0.08 0.12 0.42 -0.75 4.35 4.21 2k4vA18 LEU 81 HB2 0.01 -0.09 -0.26 -0.04 1.64 1.26 2k4vA18 LEU 81 HB3 0.04 0.04 -0.05 -0.04 1.64 1.63 2k4vA18 LEU 81 HG 0.04 -0.07 -0.14 -0.04 1.64 1.43 2k4vA18 LEU 81 HD13 0.05 -0.00 0.01 -0.04 0.93 0.94 2k4vA18 LEU 81 HD23 0.02 0.08 -0.37 -0.04 0.89 0.59 2k4vA18 HIS 82 H -0.04 0.01 0.18 -0.55 8.41 8.02 2k4vA18 HIS 82 HA -0.02 0.06 0.31 -0.75 4.63 4.22 2k4vA18 HIS 82 HB2 -0.01 0.24 0.27 -0.04 3.26 3.72 2k4vA18 HIS 82 HB3 -0.01 0.00 0.11 -0.04 3.20 3.26 2k4vA18 HIS 82 HD2 -0.01 -0.05 -0.47 -0.04 6.97 6.40 2k4vA18 HIS 82 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 2k4vA18 PRO 83 HA 0.03 0.01 0.47 -0.51 4.44 4.43 2k4vA18 PRO 83 HB2 0.04 -0.00 0.17 -0.04 2.28 2.46 2k4vA18 PRO 83 HB3 0.05 0.01 0.10 -0.04 2.02 2.14 2k4vA18 PRO 83 HG2 0.03 0.08 0.08 -0.04 2.03 2.18 2k4vA18 PRO 83 HG3 0.01 0.06 0.07 -0.04 2.03 2.12 2k4vA18 PRO 83 HD2 0.11 0.14 0.17 -0.04 3.68 4.06 2k4vA18 PRO 83 HD3 0.01 0.13 0.11 -0.04 3.65 3.85 2k4vA18 LYS 84 H 0.04 0.17 0.21 -0.55 8.42 8.28 2k4vA18 LYS 84 HA 0.03 0.28 0.33 -0.75 4.32 4.20 2k4vA18 LYS 84 HB2 0.03 0.06 0.06 -0.04 1.87 1.98 2k4vA18 LYS 84 HB3 0.03 0.09 0.07 -0.04 1.79 1.94 2k4vA18 LYS 84 HG2 0.02 0.02 -0.02 -0.04 1.46 1.44 2k4vA18 LYS 84 HG3 0.04 -0.13 -0.07 -0.04 1.46 1.26 2k4vA18 LYS 84 HD2 0.05 0.00 -0.40 -0.04 1.69 1.30 2k4vA18 LYS 84 HD3 0.03 0.02 -0.07 -0.04 1.68 1.62 2k4vA18 LYS 84 HE2 0.02 -0.02 -0.13 -0.04 2.99 2.82 2k4vA18 LYS 84 HE3 0.02 -0.04 -0.08 -0.04 2.99 2.84 2k4vA18 PHE 85 H 0.14 -0.01 -0.34 -0.55 8.34 7.58 2k4vA18 PHE 85 HA -0.05 0.12 0.61 -0.75 4.62 4.54 2k4vA18 PHE 85 HB2 -0.07 -0.02 0.00 -0.04 3.15 3.02 2k4vA18 PHE 85 HB3 -0.05 -0.01 -0.04 -0.04 3.06 2.92 2k4vA18 PHE 85 HD2 -0.07 -0.01 -0.07 -0.04 7.28 7.09 2k4vA18 PHE 85 HE2 -0.07 0.00 -0.03 -0.04 7.38 7.25 2k4vA18 PHE 85 HZ -0.06 0.01 -0.02 -0.04 7.32 7.21 2k4vA18 GLY 86 H 0.06 -0.01 -0.36 -0.55 8.43 7.58 2k4vA18 GLY 86 HA2 -0.12 0.05 0.48 -0.51 4.01 3.91 2k4vA18 GLY 86 HA3 -0.02 0.03 0.25 -0.51 4.01 3.76 2k4vA18 ALA 87 H -0.03 0.23 -0.43 -0.55 8.40 7.62 2k4vA18 ALA 87 HA -0.08 0.09 0.59 -0.75 4.34 4.18 2k4vA18 ALA 87 HB3 -0.04 0.01 0.02 -0.04 1.41 1.35 2k4vA18 ILE 88 H -0.12 0.10 -0.17 -0.55 8.25 7.52 2k4vA18 ILE 88 HA -0.05 0.27 0.39 -0.75 4.18 4.04 2k4vA18 ILE 88 HB -0.07 -0.18 0.12 -0.04 1.89 1.71 2k4vA18 ILE 88 HG12 -0.11 0.03 -0.01 -0.04 1.49 1.36 2k4vA18 ILE 88 HG13 -0.07 -0.00 -0.26 -0.04 1.21 0.83 2k4vA18 ILE 88 HG23 -0.24 0.03 0.05 -0.04 0.93 0.73 2k4vA18 ILE 88 HD13 -0.10 0.00 -0.00 -0.04 0.88 0.74 2k4vA18 THR 89 H -0.02 0.09 0.17 -0.55 8.28 7.96 2k4vA18 THR 89 HA -0.02 0.13 0.57 -0.75 4.39 4.31 2k4vA18 THR 89 HB -0.04 0.02 0.01 -0.04 4.32 4.28 2k4vA18 THR 89 HG23 -0.02 0.01 0.07 -0.04 1.22 1.24 2k4vA18 ARG 90 H -0.04 0.02 -0.10 -0.55 8.46 7.79 2k4vA18 ARG 90 HA -0.04 -0.02 0.30 -0.75 4.34 3.82 2k4vA18 ARG 90 HB2 -0.04 0.07 -0.40 -0.04 1.90 1.49 2k4vA18 ARG 90 HB3 -0.03 0.07 0.08 -0.04 1.80 1.88 2k4vA18 ARG 90 HG2 -0.05 -0.04 0.01 -0.04 1.67 1.54 2k4vA18 ARG 90 HG3 -0.04 0.01 -0.04 -0.04 1.67 1.57 2k4vA18 ARG 90 HD2 -0.03 -0.00 0.05 -0.04 3.22 3.20 2k4vA18 ARG 90 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.12 2k4vA18 VAL 91 H -0.02 0.52 -0.49 -0.55 8.24 7.70 2k4vA18 VAL 91 HA 0.01 0.07 0.52 -0.75 4.13 3.97 2k4vA18 VAL 91 HB 0.02 -0.15 0.18 -0.04 2.12 2.14 2k4vA18 VAL 91 HG13 -0.00 0.04 0.09 -0.04 0.97 1.06 2k4vA18 VAL 91 HG23 -0.03 0.07 -0.08 -0.04 0.95 0.87 2k4vA18 HIS 92 H 0.10 0.09 0.10 -0.55 8.41 8.15 2k4vA18 HIS 92 HA -0.01 0.04 0.36 -0.75 4.63 4.27 2k4vA18 HIS 92 HB2 -0.00 0.02 0.12 -0.04 3.26 3.36 2k4vA18 HIS 92 HB3 -0.02 0.02 0.05 -0.04 3.20 3.21 2k4vA18 HIS 92 HD2 0.01 0.02 0.03 -0.04 6.97 6.98 2k4vA18 HIS 92 HE1 0.01 -0.06 -0.12 -0.04 7.75 7.54 2k4vA18 LYS 93 H -0.56 0.19 0.18 -0.55 8.42 7.67 2k4vA18 LYS 93 HA -0.06 0.17 0.86 -0.75 4.32 4.53 2k4vA18 LYS 93 HB2 -0.07 0.17 -0.03 -0.04 1.87 1.90 2k4vA18 LYS 93 HB3 -0.12 0.00 0.15 -0.04 1.79 1.79 2k4vA18 LYS 93 HG2 0.03 -0.30 -0.06 -0.04 1.46 1.10 2k4vA18 LYS 93 HG3 0.00 0.05 0.06 -0.04 1.46 1.54 2k4vA18 LYS 93 HD2 -0.02 0.07 0.01 -0.04 1.69 1.71 2k4vA18 LYS 93 HD3 -0.02 0.01 0.01 -0.04 1.68 1.65 2k4vA18 LYS 93 HE2 -0.03 -0.09 0.00 -0.04 2.99 2.83 2k4vA18 LYS 93 HE3 -0.03 0.02 0.00 -0.04 2.99 2.95 2k4vA18 GLU 94 H 0.03 0.26 0.10 -0.55 8.60 8.43 2k4vA18 GLU 94 HA 0.03 0.18 0.64 -0.75 4.29 4.38 2k4vA18 GLU 94 HB2 0.01 0.06 0.05 -0.04 2.09 2.17 2k4vA18 GLU 94 HB3 -0.08 -0.02 0.13 -0.04 1.99 1.99 2k4vA18 GLU 94 HG2 0.10 0.08 -0.04 -0.04 2.34 2.44 2k4vA18 GLU 94 HG3 0.32 0.02 -0.20 -0.04 2.34 2.44 2k4vA18 TYR 95 H 0.12 0.16 -0.26 -0.55 8.29 7.76 2k4vA18 TYR 95 HA 0.15 0.12 0.35 -0.75 4.56 4.42 2k4vA18 TYR 95 HB2 0.01 0.05 0.07 -0.04 3.06 3.14 2k4vA18 TYR 95 HB3 -0.01 -0.00 0.09 -0.04 2.98 3.01 2k4vA18 TYR 95 HD2 -0.06 -0.01 -0.05 -0.04 7.15 7.00 2k4vA18 TYR 95 HE2 -0.39 -0.02 -0.03 -0.04 6.85 6.37 2k4vA18 ASP 96 H 0.08 0.17 -0.04 -0.55 8.40 8.06 2k4vA18 ASP 96 HA -0.16 0.09 0.39 -0.75 4.63 4.20 2k4vA18 ASP 96 HB2 -0.02 0.02 0.09 -0.04 2.71 2.76 2k4vA18 ASP 96 HB3 -0.01 0.05 0.02 -0.04 2.70 2.72 2k4vA18 ALA 97 H 0.02 0.05 -0.45 -0.55 8.40 7.47 2k4vA18 ALA 97 HA 0.05 0.12 0.45 -0.75 4.34 4.20 2k4vA18 ALA 97 HB3 0.03 0.05 0.06 -0.04 1.41 1.51 2k4vA18 MET 98 H -0.04 0.56 -0.01 -0.55 8.47 8.43 2k4vA18 MET 98 HA -0.03 0.06 0.47 -0.75 4.52 4.27 2k4vA18 MET 98 HB2 -0.20 0.04 0.11 -0.04 2.15 2.07 2k4vA18 MET 98 HB3 0.05 0.09 0.14 -0.04 2.03 2.27 2k4vA18 MET 98 HG2 -0.52 -0.03 -0.15 -0.04 2.63 1.89 2k4vA18 MET 98 HG3 -0.27 -0.00 0.03 -0.04 2.56 2.27 2k4vA18 MET 98 HE3 -0.03 0.02 -0.05 -0.04 2.10 1.99 2k4vA18 PHE 99 H 0.07 0.43 -0.25 -0.55 8.34 8.03 2k4vA18 PHE 99 HA 0.01 0.01 0.40 -0.75 4.62 4.29 2k4vA18 PHE 99 HB2 -0.42 0.13 0.10 -0.04 3.15 2.91 2k4vA18 PHE 99 HB3 -0.13 0.09 0.17 -0.04 3.06 3.16 2k4vA18 PHE 99 HD2 -0.09 0.02 -0.12 -0.04 7.28 7.05 2k4vA18 PHE 99 HE2 -0.04 0.03 -0.01 -0.04 7.38 7.32 2k4vA18 PHE 99 HZ -0.37 0.02 -0.01 -0.04 7.32 6.91 2k4vA18 GLU 100 H 0.18 0.55 -0.12 -0.55 8.60 8.67 2k4vA18 GLU 100 HA 0.16 0.03 0.45 -0.75 4.29 4.16 2k4vA18 GLU 100 HB2 0.09 0.11 0.14 -0.04 2.09 2.39 2k4vA18 GLU 100 HB3 0.09 -0.03 0.04 -0.04 1.99 2.05 2k4vA18 GLU 100 HG2 0.13 0.12 0.11 -0.04 2.34 2.66 2k4vA18 GLU 100 HG3 0.07 -0.01 0.03 -0.04 2.34 2.39 2k4vA18 ASP 101 H 0.07 0.33 -0.36 -0.55 8.40 7.90 2k4vA18 ASP 101 HA 0.09 0.08 0.63 -0.75 4.63 4.69 2k4vA18 ASP 101 HB2 0.14 0.07 0.11 -0.04 2.71 2.99 2k4vA18 ASP 101 HB3 0.10 0.05 0.17 -0.04 2.70 2.97 2k4vA18 ILE 102 H -0.05 0.63 -0.05 -0.55 8.25 8.23 2k4vA18 ILE 102 HA -0.05 -0.00 0.38 -0.75 4.18 3.75 2k4vA18 ILE 102 HB -0.25 0.12 0.18 -0.04 1.89 1.91 2k4vA18 ILE 102 HG12 -0.26 -0.06 -0.00 -0.04 1.49 1.13 2k4vA18 ILE 102 HG13 -0.36 0.16 0.09 -0.04 1.21 1.05 2k4vA18 ILE 102 HG23 -0.30 -0.01 -0.20 -0.04 0.93 0.38 2k4vA18 ILE 102 HD13 -0.99 -0.02 -0.07 -0.04 0.88 -0.24 2k4vA18 ARG 103 H 0.04 0.56 -0.17 -0.55 8.46 8.34 2k4vA18 ARG 103 HA 0.19 0.02 0.31 -0.75 4.34 4.10 2k4vA18 ARG 103 HB2 0.15 -0.02 0.06 -0.04 1.90 2.05 2k4vA18 ARG 103 HB3 0.16 0.02 0.08 -0.04 1.80 2.02 2k4vA18 ARG 103 HG2 0.10 -0.07 0.00 -0.04 1.67 1.67 2k4vA18 ARG 103 HG3 0.10 0.13 0.12 -0.04 1.67 1.98 2k4vA18 ARG 103 HD2 0.09 0.04 -0.34 -0.04 3.22 2.97 2k4vA18 ARG 103 HD3 0.07 -0.04 -0.08 -0.04 3.22 3.13 2k4vA18 ALA 104 H 0.09 0.24 -0.60 -0.55 8.40 7.58 2k4vA18 ALA 104 HA 0.17 0.03 0.51 -0.75 4.34 4.30 2k4vA18 ALA 104 HB3 0.24 0.07 0.14 -0.04 1.41 1.82 2k4vA18 LYS 105 H 0.07 0.61 0.08 -0.55 8.42 8.61 2k4vA18 LYS 105 HA 0.03 0.03 0.47 -0.75 4.32 4.09 2k4vA18 LYS 105 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 2k4vA18 LYS 105 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.75 2k4vA18 LYS 105 HG2 0.07 0.35 0.02 -0.04 1.46 1.86 2k4vA18 LYS 105 HG3 0.09 -0.09 -0.02 -0.04 1.46 1.40 2k4vA18 LYS 105 HD2 0.07 0.01 0.01 -0.04 1.69 1.74 2k4vA18 LYS 105 HD3 0.07 -0.01 0.03 -0.04 1.68 1.74 2k4vA18 LYS 105 HE2 0.00 -0.06 0.04 -0.04 2.99 2.93 2k4vA18 LYS 105 HE3 -0.00 -0.05 0.09 -0.04 2.99 2.99 2k4vA18 LEU 106 H -0.02 0.60 -0.12 -0.55 8.37 8.28 2k4vA18 LEU 106 HA -0.06 0.03 0.46 -0.75 4.35 4.03 2k4vA18 LEU 106 HB2 -0.05 0.14 0.03 -0.04 1.64 1.71 2k4vA18 LEU 106 HB3 -0.05 -0.05 -0.00 -0.04 1.64 1.50 2k4vA18 LEU 106 HG -0.20 -0.05 -0.09 -0.04 1.64 1.26 2k4vA18 LEU 106 HD13 -0.08 -0.02 -0.22 -0.04 0.93 0.57 2k4vA18 LEU 106 HD23 -0.13 0.03 -0.09 -0.04 0.89 0.66 2k4vA18 HIS 107 H 0.03 0.22 -0.49 -0.55 8.41 7.63 2k4vA18 HIS 107 HA -0.08 0.02 0.67 -0.75 4.63 4.49 2k4vA18 HIS 107 HB2 -0.08 0.02 0.14 -0.04 3.26 3.30 2k4vA18 HIS 107 HB3 -0.39 0.16 0.09 -0.04 3.20 3.02 2k4vA18 HIS 107 HD2 -0.69 0.07 -0.26 -0.04 6.97 6.05 2k4vA18 HIS 107 HE1 0.01 -0.05 0.03 -0.04 7.75 7.69 2k4vA18 ALA 108 H -0.09 0.12 -0.54 -0.55 8.40 7.34 2k4vA18 ALA 108 HA -0.06 0.06 0.41 -0.75 4.34 4.00 2k4vA18 ALA 108 HB3 -0.10 0.01 0.10 -0.04 1.41 1.38 2k4vA18 HIS 109 H 0.04 0.12 0.09 -0.55 8.41 8.11 2k4vA18 HIS 109 HA 0.06 0.17 0.65 -0.75 4.63 4.76 2k4vA18 HIS 109 HB2 0.05 -0.02 -0.25 -0.04 3.26 2.99 2k4vA18 HIS 109 HB3 0.04 0.15 -0.10 -0.04 3.20 3.25 2k4vA18 HIS 109 HD2 0.13 0.04 -0.01 -0.04 6.97 7.09 2k4vA18 HIS 109 HE1 -0.07 -0.07 0.05 -0.04 7.75 7.62 2k4vA18 PRO 110 HA 0.03 0.08 0.60 -0.51 4.44 4.65 2k4vA18 PRO 110 HB2 0.02 -0.01 0.22 -0.04 2.28 2.48 2k4vA18 PRO 110 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 2k4vA18 PRO 110 HG2 0.04 0.01 0.08 -0.04 2.03 2.12 2k4vA18 PRO 110 HG3 0.05 0.05 0.03 -0.04 2.03 2.12 2k4vA18 PRO 110 HD2 0.08 0.12 0.10 -0.04 3.68 3.94 2k4vA18 PRO 110 HD3 0.15 0.15 0.12 -0.04 3.65 4.03 2k4vA18 GLY 111 H 0.04 0.47 -0.01 -0.55 8.43 8.38 2k4vA18 GLY 111 HA2 0.01 -0.00 0.35 -0.51 4.01 3.86 2k4vA18 GLY 111 HA3 0.01 0.04 0.45 -0.51 4.01 4.00 2k4vA18 GLU 112 H 0.02 0.42 0.17 -0.55 8.60 8.66 2k4vA18 GLU 112 HA 0.04 0.05 0.31 -0.75 4.29 3.93 2k4vA18 GLU 112 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 2k4vA18 GLU 112 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 2k4vA18 GLU 112 HG2 0.02 -0.01 0.01 -0.04 2.34 2.32 2k4vA18 GLU 112 HG3 0.01 -0.02 0.09 -0.04 2.34 2.38 2k4vA18 PRO 113 HA 0.03 0.05 0.46 -0.51 4.44 4.47 2k4vA18 PRO 113 HB2 0.01 0.01 -0.11 -0.04 2.28 2.15 2k4vA18 PRO 113 HB3 0.05 0.06 0.10 -0.04 2.02 2.20 2k4vA18 PRO 113 HG2 0.07 0.01 0.01 -0.04 2.03 2.08 2k4vA18 PRO 113 HG3 0.09 0.07 0.14 -0.04 2.03 2.29 2k4vA18 PRO 113 HD2 0.04 0.07 0.15 -0.04 3.68 3.90 2k4vA18 PRO 113 HD3 0.07 0.17 0.18 -0.04 3.65 4.03 2k4vA18 VAL 114 H -0.20 0.13 0.12 -0.55 8.24 7.74 2k4vA18 VAL 114 HA -0.23 0.12 0.48 -0.75 4.13 3.74 2k4vA18 VAL 114 HB -0.33 0.10 0.11 -0.04 2.12 1.97 2k4vA18 VAL 114 HG13 -0.03 -0.01 0.10 -0.04 0.97 0.99 2k4vA18 VAL 114 HG23 -0.06 -0.03 -0.02 -0.04 0.95 0.79 2k4vA18 ASP 115 H -0.07 0.22 0.14 -0.55 8.40 8.14 2k4vA18 ASP 115 HA -0.02 0.12 0.28 -0.75 4.63 4.25 2k4vA18 ASP 115 HB2 -0.02 0.02 0.11 -0.04 2.71 2.78 2k4vA18 ASP 115 HB3 -0.01 -0.02 0.16 -0.04 2.70 2.78 2k4vA18 LEU 116 H -0.03 0.20 -0.67 -0.55 8.37 7.33 2k4vA18 LEU 116 HA -0.01 0.12 0.50 -0.75 4.35 4.21 2k4vA18 LEU 116 HB2 -0.00 0.04 0.05 -0.04 1.64 1.68 2k4vA18 LEU 116 HB3 -0.01 0.01 0.04 -0.04 1.64 1.64 2k4vA18 LEU 116 HG -0.02 0.03 -0.02 -0.04 1.64 1.59 2k4vA18 LEU 116 HD13 0.00 0.02 -0.12 -0.04 0.93 0.79 2k4vA18 LEU 116 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.84 2k4vA18 GLU 117 H -0.00 0.22 -0.18 -0.55 8.60 8.09 2k4vA18 GLU 117 HA 0.01 0.14 0.56 -0.75 4.29 4.24 2k4vA18 GLU 117 HB2 0.02 0.06 0.14 -0.04 2.09 2.27 2k4vA18 GLU 117 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 2k4vA18 GLU 117 HG2 0.01 0.07 0.05 -0.04 2.34 2.43 2k4vA18 GLU 117 HG3 0.02 0.03 -0.18 -0.04 2.34 2.17 2k4vA18 ARG 118 H 0.00 0.33 -0.65 -0.55 8.46 7.58 2k4vA18 ARG 118 HA 0.02 0.10 0.21 -0.75 4.34 3.91 2k4vA18 ARG 118 HB2 0.00 -0.10 0.05 -0.04 1.90 1.81 2k4vA18 ARG 118 HB3 0.00 0.11 -0.01 -0.04 1.80 1.86 2k4vA18 ARG 118 HG2 0.01 0.01 0.02 -0.04 1.67 1.67 2k4vA18 ARG 118 HG3 0.01 -0.01 0.00 -0.04 1.67 1.63 2k4vA18 ARG 118 HD2 0.00 -0.02 0.00 -0.04 3.22 3.16 2k4vA18 ARG 118 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 2k4vA18 ILE 119 H 0.01 0.10 -0.52 -0.55 8.25 7.29 2k4vA18 ILE 119 HA 0.01 0.08 0.47 -0.75 4.18 3.99 2k4vA18 ILE 119 HB 0.01 0.03 0.04 -0.04 1.89 1.93 2k4vA18 ILE 119 HG12 0.00 -0.00 0.02 -0.04 1.49 1.47 2k4vA18 ILE 119 HG13 0.01 -0.00 0.00 -0.04 1.21 1.17 2k4vA18 ILE 119 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.80 2k4vA18 ILE 119 HD13 0.00 0.03 -0.03 -0.04 0.88 0.85 2k4vA18 ILE 120 H 0.02 0.19 -0.32 -0.55 8.25 7.59 2k4vA18 ILE 120 HA 0.03 0.16 0.83 -0.75 4.18 4.44 2k4vA18 ILE 120 HB 0.02 0.00 0.18 -0.04 1.89 2.06 2k4vA18 ILE 120 HG12 0.02 0.05 -0.10 -0.04 1.49 1.42 2k4vA18 ILE 120 HG13 0.01 -0.09 -0.14 -0.04 1.21 0.95 2k4vA18 ILE 120 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.88 2k4vA18 ILE 120 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.84 2k4vA18 ARG 121 H 0.04 0.22 -0.11 -0.55 8.46 8.06 2k4vA18 ARG 121 HA 0.06 0.16 0.63 -0.75 4.34 4.44 2k4vA18 ARG 121 HB2 0.04 0.03 -0.08 -0.04 1.90 1.84 2k4vA18 ARG 121 HB3 0.05 -0.08 0.09 -0.04 1.80 1.83 2k4vA18 ARG 121 HG2 0.03 0.04 -0.36 -0.04 1.67 1.34 2k4vA18 ARG 121 HG3 0.03 -0.02 -0.05 -0.04 1.67 1.59 2k4vA18 ARG 121 HD2 0.04 0.20 0.03 -0.04 3.22 3.45 2k4vA18 ARG 121 HD3 0.03 -0.07 -0.24 -0.04 3.22 2.90 2k4vA18 HIS 122 H 0.12 0.22 0.08 -0.55 8.41 8.28 2k4vA18 HIS 122 HA 0.02 0.13 0.84 -0.75 4.63 4.86 2k4vA18 HIS 122 HB2 0.03 0.01 -0.07 -0.04 3.26 3.19 2k4vA18 HIS 122 HB3 0.03 0.03 0.04 -0.04 3.20 3.26 2k4vA18 HIS 122 HD2 0.02 0.06 0.09 -0.04 6.97 7.09 2k4vA18 HIS 122 HE1 0.02 -0.01 0.04 -0.04 7.75 7.75 2k4vA18 GLU 123 H -0.30 0.14 0.10 -0.55 8.60 7.99 2k4vA18 GLU 123 HA -0.06 0.13 0.36 -0.75 4.29 3.96 2k4vA18 GLU 123 HB2 -0.08 0.02 -0.01 -0.04 2.09 1.97 2k4vA18 GLU 123 HB3 -0.06 0.04 0.04 -0.04 1.99 1.97 2k4vA18 GLU 123 HG2 -0.07 0.03 0.03 -0.04 2.34 2.29 2k4vA18 GLU 123 HG3 -0.11 0.02 0.09 -0.04 2.34 2.30 2k4vA18 GLY 124 H -0.60 0.02 -0.03 -0.55 8.43 7.27 2k4vA18 GLY 124 HA2 -0.07 0.13 0.71 -0.51 4.01 4.27 2k4vA18 GLY 124 HA3 -0.13 0.01 0.29 -0.51 4.01 3.66 2k4vA18 SER 125 H -0.01 0.23 0.06 -0.55 8.46 8.19 2k4vA18 SER 125 HA 0.04 0.18 0.52 -0.75 4.49 4.47 2k4vA18 SER 125 HB2 0.00 0.03 -0.01 -0.04 3.95 3.94 2k4vA18 SER 125 HB3 -0.03 -0.01 0.03 -0.04 3.93 3.88