============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 12 1.000 -3.003 -3.237 0.719 -99.200 -91.000 HIS 16 0.900 6.998 -1.665 -2.109 -99.200 -91.000 PHE 22 1.000 1.270 -2.638 -4.132 -99.200 -91.000 PHE 24 1.000 1.932 -11.101 -0.620 -99.200 -91.000 HIS 27 0.900 -6.336 -12.678 2.309 -99.200 -91.000 TYR 35 0.840 -7.800 -0.346 -6.891 -99.200 -91.000 PHE 48 1.000 -3.038 1.312 -7.522 -99.200 -91.000 HIS 50 0.900 -2.839 13.897 -3.624 -99.200 -91.000 PHE 61 1.000 7.570 2.306 -0.826 -99.200 -91.000 PHE 76 1.000 -0.231 5.291 0.471 -99.200 -91.000 PHE 78 1.000 -3.700 1.949 -2.746 -99.200 -91.000 TRP 85 1.040 -7.243 11.661 -3.426 -99.200 -91.000 TRP6 85 1.020 -5.602 10.408 -4.550 -99.200 -91.000 TRP 87 1.040 -5.486 11.008 4.207 -99.200 -91.000 TRP6 87 1.020 -3.194 11.583 4.227 -99.200 -91.000 TYR 99 0.840 9.307 -12.875 -1.961 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7sA8 GLY 1 HA2 -0.02 -0.02 0.13 -0.51 4.01 3.60 2k7sA8 GLY 1 HA3 -0.02 -0.15 0.19 -0.51 4.01 3.52 2k7sA8 ALA 2 H -0.02 -0.10 0.04 -0.55 8.40 7.78 2k7sA8 ALA 2 HA -0.01 0.21 0.63 -0.75 4.34 4.41 2k7sA8 ALA 2 HB3 -0.01 0.00 -0.05 -0.04 1.41 1.32 2k7sA8 MET 3 H -0.02 -0.05 0.16 -0.55 8.47 8.01 2k7sA8 MET 3 HA -0.01 0.28 0.89 -0.75 4.52 4.93 2k7sA8 MET 3 HB2 -0.01 0.02 -0.03 -0.04 2.15 2.08 2k7sA8 MET 3 HB3 -0.01 0.05 0.02 -0.04 2.03 2.04 2k7sA8 MET 3 HG2 -0.02 -0.01 0.17 -0.04 2.63 2.72 2k7sA8 MET 3 HG3 -0.02 -0.13 0.14 -0.04 2.56 2.50 2k7sA8 MET 3 HE3 -0.02 -0.02 0.01 -0.04 2.10 2.03 2k7sA8 ASP 4 H -0.02 -0.04 0.12 -0.55 8.40 7.91 2k7sA8 ASP 4 HA -0.02 0.01 0.35 -0.75 4.63 4.21 2k7sA8 ASP 4 HB2 -0.01 0.19 -0.14 -0.04 2.71 2.71 2k7sA8 ASP 4 HB3 -0.01 0.08 0.01 -0.04 2.70 2.73 2k7sA8 ASN 5 H -0.02 -0.01 -0.00 -0.55 8.53 7.96 2k7sA8 ASN 5 HA 0.03 0.15 0.40 -0.75 4.76 4.58 2k7sA8 ASN 5 HB2 -0.00 -0.07 0.13 -0.04 2.88 2.90 2k7sA8 ASN 5 HB3 0.13 -0.01 0.00 -0.04 2.79 2.87 2k7sA8 ASN 5 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.93 2k7sA8 ASN 5 HD22 0.01 0.15 -0.16 -0.04 7.74 7.70 2k7sA8 VAL 6 H -0.03 0.04 -0.01 -0.55 8.24 7.68 2k7sA8 VAL 6 HA 0.01 0.25 0.85 -0.75 4.13 4.48 2k7sA8 VAL 6 HB -0.05 0.00 -0.00 -0.04 2.12 2.03 2k7sA8 VAL 6 HG13 -0.07 -0.01 -0.19 -0.04 0.97 0.66 2k7sA8 VAL 6 HG23 -0.13 -0.01 -0.21 -0.04 0.95 0.56 2k7sA8 CYS 7 H -0.01 0.09 0.08 -0.55 8.50 8.11 2k7sA8 CYS 7 HA -0.01 0.11 0.40 -0.75 4.58 4.32 2k7sA8 CYS 7 HB2 -0.01 0.07 0.06 -0.04 2.97 3.06 2k7sA8 CYS 7 HB3 -0.01 0.02 0.11 -0.04 2.97 3.06 2k7sA8 GLN 8 H -0.02 0.09 0.12 -0.55 8.47 8.11 2k7sA8 GLN 8 HA -0.03 0.28 0.86 -0.75 4.36 4.71 2k7sA8 GLN 8 HB2 -0.01 -0.08 0.03 -0.04 2.15 2.04 2k7sA8 GLN 8 HB3 -0.02 0.22 0.03 -0.04 2.02 2.22 2k7sA8 GLN 8 HG2 -0.02 0.16 -0.11 -0.04 2.40 2.39 2k7sA8 GLN 8 HG3 -0.01 -0.19 -0.30 -0.04 2.39 1.85 2k7sA8 GLN 8 HE21 -0.01 0.14 -0.04 -0.04 6.97 7.03 2k7sA8 GLN 8 HE22 -0.01 -0.08 -0.03 -0.04 7.69 7.53 2k7sA8 PRO 9 HA -0.04 0.04 0.42 -0.51 4.44 4.35 2k7sA8 PRO 9 HB2 -0.00 -0.23 0.00 -0.04 2.28 2.01 2k7sA8 PRO 9 HB3 -0.05 -0.05 -0.28 -0.04 2.02 1.60 2k7sA8 PRO 9 HG2 -0.01 -0.06 -0.15 -0.04 2.03 1.78 2k7sA8 PRO 9 HG3 -0.04 0.41 -0.29 -0.04 2.03 2.07 2k7sA8 PRO 9 HD2 -0.02 0.32 0.04 -0.04 3.68 3.98 2k7sA8 PRO 9 HD3 -0.04 0.21 0.08 -0.04 3.65 3.86 2k7sA8 THR 10 H 0.02 0.00 0.03 -0.55 8.28 7.78 2k7sA8 THR 10 HA 0.01 0.10 0.42 -0.75 4.39 4.16 2k7sA8 THR 10 HB 0.00 0.28 0.22 -0.04 4.32 4.79 2k7sA8 THR 10 HG23 0.01 -0.02 -0.18 -0.04 1.22 0.98 2k7sA8 GLU 11 H 0.03 0.21 0.13 -0.55 8.60 8.42 2k7sA8 GLU 11 HA 0.01 0.28 0.70 -0.75 4.29 4.53 2k7sA8 GLU 11 HB2 -0.02 -0.00 -0.28 -0.04 2.09 1.75 2k7sA8 GLU 11 HB3 0.01 0.17 -0.04 -0.04 1.99 2.08 2k7sA8 GLU 11 HG2 0.01 -0.03 -0.17 -0.04 2.34 2.11 2k7sA8 GLU 11 HG3 0.02 -0.07 -0.11 -0.04 2.34 2.14 2k7sA8 PHE 12 H -0.16 0.77 0.23 -0.55 8.34 8.63 2k7sA8 PHE 12 HA -0.04 0.15 1.06 -0.75 4.62 5.03 2k7sA8 PHE 12 HB2 -0.13 -0.03 0.06 -0.04 3.15 3.01 2k7sA8 PHE 12 HB3 -0.12 -0.05 -0.26 -0.04 3.06 2.59 2k7sA8 PHE 12 HD2 -0.18 -0.06 -0.16 -0.04 7.28 6.84 2k7sA8 PHE 12 HE2 -0.46 0.04 -0.02 -0.04 7.38 6.90 2k7sA8 PHE 12 HZ -0.28 0.07 -0.01 -0.04 7.32 7.06 2k7sA8 ILE 13 H 0.14 0.14 0.14 -0.55 8.25 8.12 2k7sA8 ILE 13 HA 0.01 0.15 0.59 -0.75 4.18 4.16 2k7sA8 ILE 13 HB 0.24 -0.07 0.18 -0.04 1.89 2.21 2k7sA8 ILE 13 HG12 0.05 0.09 -0.07 -0.04 1.49 1.52 2k7sA8 ILE 13 HG13 0.06 -0.08 -0.07 -0.04 1.21 1.08 2k7sA8 ILE 13 HG23 0.12 0.01 -0.23 -0.04 0.93 0.80 2k7sA8 ILE 13 HD13 0.09 0.01 0.01 -0.04 0.88 0.94 2k7sA8 SER 14 H -0.03 0.67 0.42 -0.55 8.46 8.98 2k7sA8 SER 14 HA 0.04 0.01 0.99 -0.75 4.49 4.78 2k7sA8 SER 14 HB2 -0.01 -0.09 0.09 -0.04 3.95 3.90 2k7sA8 SER 14 HB3 0.03 0.03 0.19 -0.04 3.93 4.14 2k7sA8 ARG 15 H 0.34 0.20 0.09 -0.55 8.46 8.54 2k7sA8 ARG 15 HA -0.07 0.19 0.93 -0.75 4.34 4.64 2k7sA8 ARG 15 HB2 0.17 -0.03 -0.01 -0.04 1.90 1.98 2k7sA8 ARG 15 HB3 -0.03 0.00 -0.04 -0.04 1.80 1.70 2k7sA8 ARG 15 HG2 -0.01 0.01 -0.07 -0.04 1.67 1.56 2k7sA8 ARG 15 HG3 0.07 -0.01 -0.17 -0.04 1.67 1.51 2k7sA8 ARG 15 HD2 0.01 0.00 -0.09 -0.04 3.22 3.11 2k7sA8 ARG 15 HD3 0.05 -0.05 -0.05 -0.04 3.22 3.13 2k7sA8 HIS 16 H -0.30 0.37 0.26 -0.55 8.41 8.19 2k7sA8 HIS 16 HA 0.05 -0.09 0.63 -0.75 4.63 4.46 2k7sA8 HIS 16 HB2 -0.15 -0.21 -0.84 -0.04 3.26 2.02 2k7sA8 HIS 16 HB3 0.19 0.12 -0.44 -0.04 3.20 3.03 2k7sA8 HIS 16 HD2 0.18 0.03 -0.15 -0.04 6.97 6.99 2k7sA8 HIS 16 HE1 -1.25 -0.05 -0.19 -0.04 7.75 6.21 2k7sA8 ASN 17 H 0.08 0.36 0.10 -0.55 8.53 8.52 2k7sA8 ASN 17 HA 0.05 0.22 0.75 -0.75 4.76 5.03 2k7sA8 ASN 17 HB2 0.02 -0.02 0.18 -0.04 2.88 3.01 2k7sA8 ASN 17 HB3 0.03 0.11 0.08 -0.04 2.79 2.96 2k7sA8 ASN 17 HD21 0.01 0.10 0.01 -0.04 7.03 7.11 2k7sA8 ASN 17 HD22 -0.02 0.01 0.00 -0.04 7.74 7.70 2k7sA8 ILE 18 H 0.03 0.24 0.13 -0.55 8.25 8.09 2k7sA8 ILE 18 HA 0.05 0.14 0.25 -0.75 4.18 3.87 2k7sA8 ILE 18 HB 0.05 0.11 0.10 -0.04 1.89 2.10 2k7sA8 ILE 18 HG12 0.06 0.03 -0.08 -0.04 1.49 1.46 2k7sA8 ILE 18 HG13 0.08 -0.02 -0.24 -0.04 1.21 0.99 2k7sA8 ILE 18 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.88 2k7sA8 ILE 18 HD13 0.14 -0.00 -0.24 -0.04 0.88 0.75 2k7sA8 GLU 19 H -0.02 0.03 -0.29 -0.55 8.60 7.77 2k7sA8 GLU 19 HA -0.02 0.13 0.35 -0.75 4.29 4.00 2k7sA8 GLU 19 HB2 -0.06 -0.13 0.04 -0.04 2.09 1.90 2k7sA8 GLU 19 HB3 -0.07 0.02 -0.02 -0.04 1.99 1.88 2k7sA8 GLU 19 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 2k7sA8 GLU 19 HG3 -0.03 0.05 0.01 -0.04 2.34 2.33 2k7sA8 GLY 20 H -0.22 0.21 -0.50 -0.55 8.43 7.37 2k7sA8 GLY 20 HA2 -1.42 0.18 0.20 -0.51 4.01 2.46 2k7sA8 GLY 20 HA3 -0.44 0.06 0.86 -0.51 4.01 3.98 2k7sA8 ILE 21 H -0.16 0.00 -0.14 -0.55 8.25 7.40 2k7sA8 ILE 21 HA -0.17 0.20 -0.09 -0.75 4.18 3.36 2k7sA8 ILE 21 HB -0.02 -0.11 0.04 -0.04 1.89 1.76 2k7sA8 ILE 21 HG12 -0.08 -0.19 -0.05 -0.04 1.49 1.13 2k7sA8 ILE 21 HG13 -0.04 0.06 -0.04 -0.04 1.21 1.16 2k7sA8 ILE 21 HG23 0.01 0.08 -0.33 -0.04 0.93 0.65 2k7sA8 ILE 21 HD13 -0.07 0.04 -0.14 -0.04 0.88 0.67 2k7sA8 PHE 22 H -0.11 0.67 0.27 -0.55 8.34 8.62 2k7sA8 PHE 22 HA 0.14 0.30 0.60 -0.75 4.62 4.90 2k7sA8 PHE 22 HB2 0.06 0.05 0.15 -0.04 3.15 3.38 2k7sA8 PHE 22 HB3 0.05 -0.06 -0.09 -0.04 3.06 2.92 2k7sA8 PHE 22 HD2 0.15 0.22 -0.08 -0.04 7.28 7.52 2k7sA8 PHE 22 HE2 0.20 0.01 -0.03 -0.04 7.38 7.52 2k7sA8 PHE 22 HZ 0.44 -0.04 0.02 -0.04 7.32 7.70 2k7sA8 THR 23 H 0.21 0.35 0.21 -0.55 8.28 8.51 2k7sA8 THR 23 HA 0.06 0.14 0.68 -0.75 4.39 4.51 2k7sA8 THR 23 HB -0.07 0.01 0.06 -0.04 4.32 4.28 2k7sA8 THR 23 HG23 0.04 0.03 -0.06 -0.04 1.22 1.18 2k7sA8 PHE 24 H 0.19 0.40 -0.11 -0.55 8.34 8.27 2k7sA8 PHE 24 HA -0.04 0.10 0.37 -0.75 4.62 4.29 2k7sA8 PHE 24 HB2 -0.18 0.22 0.10 -0.04 3.15 3.24 2k7sA8 PHE 24 HB3 -0.12 -0.15 -0.11 -0.04 3.06 2.64 2k7sA8 PHE 24 HD2 -0.03 -0.09 -0.08 -0.04 7.28 7.03 2k7sA8 PHE 24 HE2 0.02 0.10 -0.01 -0.04 7.38 7.45 2k7sA8 PHE 24 HZ 0.04 -0.06 -0.03 -0.04 7.32 7.24 2k7sA8 VAL 25 H -1.13 0.25 0.12 -0.55 8.24 6.94 2k7sA8 VAL 25 HA -0.45 0.07 0.79 -0.75 4.13 3.79 2k7sA8 VAL 25 HB -0.39 -0.13 0.12 -0.04 2.12 1.68 2k7sA8 VAL 25 HG13 -0.42 0.02 -0.06 -0.04 0.97 0.48 2k7sA8 VAL 25 HG23 -0.44 -0.01 -0.32 -0.04 0.95 0.14 2k7sA8 ASP 26 H -0.13 0.35 -0.00 -0.55 8.40 8.06 2k7sA8 ASP 26 HA -0.06 0.11 0.65 -0.75 4.63 4.58 2k7sA8 ASP 26 HB2 0.30 0.18 0.25 -0.04 2.71 3.39 2k7sA8 ASP 26 HB3 0.19 -0.11 0.18 -0.04 2.70 2.92 2k7sA8 HIS 27 H 0.25 0.25 0.24 -0.55 8.41 8.60 2k7sA8 HIS 27 HA -0.15 0.06 0.34 -0.75 4.63 4.12 2k7sA8 HIS 27 HB2 -0.06 0.02 0.14 -0.04 3.26 3.31 2k7sA8 HIS 27 HB3 -0.06 0.07 0.19 -0.04 3.20 3.36 2k7sA8 HIS 27 HD2 -0.02 0.02 -0.12 -0.04 6.97 6.81 2k7sA8 HIS 27 HE1 0.03 0.04 0.00 -0.04 7.75 7.78 2k7sA8 ARG 28 H -0.20 0.04 -0.77 -0.55 8.46 6.98 2k7sA8 ARG 28 HA -0.29 0.13 0.44 -0.75 4.34 3.86 2k7sA8 ARG 28 HB2 -0.02 -0.05 0.07 -0.04 1.90 1.85 2k7sA8 ARG 28 HB3 -0.04 -0.06 -0.10 -0.04 1.80 1.56 2k7sA8 ARG 28 HG2 -0.26 0.02 -0.02 -0.04 1.67 1.37 2k7sA8 ARG 28 HG3 -0.20 -0.01 0.02 -0.04 1.67 1.45 2k7sA8 ARG 28 HD2 -0.01 0.26 0.09 -0.04 3.22 3.51 2k7sA8 ARG 28 HD3 -0.05 -0.11 0.01 -0.04 3.22 3.03 2k7sA8 CYS 29 H -0.34 0.68 -0.15 -0.55 8.50 8.14 2k7sA8 CYS 29 HA -1.22 -0.04 0.29 -0.75 4.58 2.86 2k7sA8 CYS 29 HB2 -1.23 0.05 -0.07 -0.04 2.97 1.68 2k7sA8 CYS 29 HB3 -1.53 -0.02 0.02 -0.04 2.97 1.40 2k7sA8 VAL 30 H -0.26 0.28 -0.67 -0.55 8.24 7.04 2k7sA8 VAL 30 HA -0.21 0.05 -0.17 -0.75 4.13 3.05 2k7sA8 VAL 30 HB -0.11 0.10 -0.22 -0.04 2.12 1.85 2k7sA8 VAL 30 HG13 -0.11 0.07 0.01 -0.04 0.97 0.89 2k7sA8 VAL 30 HG23 -0.09 -0.02 -0.19 -0.04 0.95 0.61 2k7sA8 ALA 31 H -0.17 0.30 -0.15 -0.55 8.40 7.83 2k7sA8 ALA 31 HA -0.10 0.18 0.57 -0.75 4.34 4.23 2k7sA8 ALA 31 HB3 -0.09 0.04 -0.07 -0.04 1.41 1.25 2k7sA8 THR 32 H -0.18 0.30 -0.27 -0.55 8.28 7.58 2k7sA8 THR 32 HA -0.05 0.03 0.46 -0.75 4.39 4.09 2k7sA8 THR 32 HB -0.19 -0.01 0.07 -0.04 4.32 4.15 2k7sA8 THR 32 HG23 0.15 -0.01 -0.13 -0.04 1.22 1.19 2k7sA8 VAL 33 H -0.32 0.63 0.07 -0.55 8.24 8.06 2k7sA8 VAL 33 HA -0.14 0.19 0.91 -0.75 4.13 4.33 2k7sA8 VAL 33 HB -0.09 -0.01 0.16 -0.04 2.12 2.14 2k7sA8 VAL 33 HG13 -0.63 -0.01 -0.18 -0.04 0.97 0.11 2k7sA8 VAL 33 HG23 -0.53 -0.04 -0.00 -0.04 0.95 0.33 2k7sA8 GLY 34 H -0.23 0.14 -0.40 -0.55 8.43 7.40 2k7sA8 GLY 34 HA2 -0.19 0.38 0.45 -0.51 4.01 4.14 2k7sA8 GLY 34 HA3 -0.32 -0.06 0.47 -0.51 4.01 3.59 2k7sA8 TYR 35 H -0.36 0.20 -1.10 -0.55 8.29 6.47 2k7sA8 TYR 35 HA -0.06 0.03 0.44 -0.75 4.56 4.22 2k7sA8 TYR 35 HB2 -0.22 -0.07 -0.09 -0.04 3.06 2.65 2k7sA8 TYR 35 HB3 -0.08 0.07 -0.27 -0.04 2.98 2.66 2k7sA8 TYR 35 HD2 0.08 -0.07 -0.01 -0.04 7.15 7.11 2k7sA8 TYR 35 HE2 0.28 0.21 0.06 -0.04 6.85 7.36 2k7sA8 GLN 36 H 0.04 0.17 0.17 -0.55 8.47 8.30 2k7sA8 GLN 36 HA -0.10 0.09 0.33 -0.75 4.36 3.93 2k7sA8 GLN 36 HB2 -0.01 -0.12 0.07 -0.04 2.15 2.05 2k7sA8 GLN 36 HB3 -0.04 0.03 0.13 -0.04 2.02 2.10 2k7sA8 GLN 36 HG2 -0.03 0.02 0.08 -0.04 2.40 2.42 2k7sA8 GLN 36 HG3 -0.01 0.08 0.16 -0.04 2.39 2.59 2k7sA8 GLN 36 HE21 -0.00 0.04 0.02 -0.04 6.97 6.98 2k7sA8 GLN 36 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.65 2k7sA8 PRO 37 HA -0.27 0.08 0.24 -0.51 4.44 3.98 2k7sA8 PRO 37 HB2 -0.15 0.03 0.01 -0.04 2.28 2.13 2k7sA8 PRO 37 HB3 -0.29 0.43 0.04 -0.04 2.02 2.16 2k7sA8 PRO 37 HG2 -0.07 0.08 0.10 -0.04 2.03 2.10 2k7sA8 PRO 37 HG3 -0.09 -0.06 -0.06 -0.04 2.03 1.78 2k7sA8 PRO 37 HD2 -0.06 0.12 0.21 -0.04 3.68 3.90 2k7sA8 PRO 37 HD3 -0.12 0.13 0.14 -0.04 3.65 3.77 2k7sA8 GLN 38 H -0.06 0.13 -0.25 -0.55 8.47 7.74 2k7sA8 GLN 38 HA -0.02 0.12 0.49 -0.75 4.36 4.20 2k7sA8 GLN 38 HB2 0.00 0.10 0.02 -0.04 2.15 2.23 2k7sA8 GLN 38 HB3 -0.02 0.00 0.06 -0.04 2.02 2.02 2k7sA8 GLN 38 HG2 -0.02 -0.08 -0.00 -0.04 2.40 2.26 2k7sA8 GLN 38 HG3 0.00 0.06 -0.20 -0.04 2.39 2.21 2k7sA8 GLN 38 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.86 2k7sA8 GLN 38 HE22 0.00 0.04 -0.02 -0.04 7.69 7.67 2k7sA8 GLU 39 H -0.01 0.00 -0.55 -0.55 8.60 7.49 2k7sA8 GLU 39 HA 0.05 0.10 0.35 -0.75 4.29 4.05 2k7sA8 GLU 39 HB2 0.06 -0.19 0.11 -0.04 2.09 2.03 2k7sA8 GLU 39 HB3 0.18 0.01 -0.09 -0.04 1.99 2.04 2k7sA8 GLU 39 HG2 0.25 0.07 0.06 -0.04 2.34 2.68 2k7sA8 GLU 39 HG3 0.09 0.04 0.03 -0.04 2.34 2.46 2k7sA8 LEU 40 H -0.01 0.05 -0.92 -0.55 8.37 6.94 2k7sA8 LEU 40 HA 0.16 0.17 0.76 -0.75 4.35 4.68 2k7sA8 LEU 40 HB2 -0.20 0.04 -0.04 -0.04 1.64 1.40 2k7sA8 LEU 40 HB3 -0.21 -0.06 -0.11 -0.04 1.64 1.22 2k7sA8 LEU 40 HG -0.00 -0.06 -0.07 -0.04 1.64 1.47 2k7sA8 LEU 40 HD13 -0.38 0.01 -0.15 -0.04 0.93 0.37 2k7sA8 LEU 40 HD23 -0.36 -0.04 -0.25 -0.04 0.89 0.19 2k7sA8 LEU 41 H 0.02 0.38 0.11 -0.55 8.37 8.34 2k7sA8 LEU 41 HA 0.19 -0.01 0.37 -0.75 4.35 4.15 2k7sA8 LEU 41 HB2 0.01 -0.04 0.21 -0.04 1.64 1.79 2k7sA8 LEU 41 HB3 0.04 0.03 -0.06 -0.04 1.64 1.61 2k7sA8 LEU 41 HG -0.09 -0.04 -0.11 -0.04 1.64 1.36 2k7sA8 LEU 41 HD13 -0.08 -0.05 -0.31 -0.04 0.93 0.46 2k7sA8 LEU 41 HD23 0.03 0.00 -0.28 -0.04 0.89 0.60 2k7sA8 GLY 42 H 0.16 0.65 0.31 -0.55 8.43 9.00 2k7sA8 GLY 42 HA2 0.06 -0.05 0.28 -0.51 4.01 3.79 2k7sA8 GLY 42 HA3 0.06 0.13 0.55 -0.51 4.01 4.23 2k7sA8 LYS 43 H 0.19 0.52 -0.30 -0.55 8.42 8.27 2k7sA8 LYS 43 HA 0.03 0.10 0.78 -0.75 4.32 4.47 2k7sA8 LYS 43 HB2 0.44 0.08 0.01 -0.04 1.87 2.36 2k7sA8 LYS 43 HB3 0.24 -0.05 -0.05 -0.04 1.79 1.89 2k7sA8 LYS 43 HG2 0.10 -0.05 -0.32 -0.04 1.46 1.14 2k7sA8 LYS 43 HG3 0.20 0.10 -0.47 -0.04 1.46 1.25 2k7sA8 LYS 43 HD2 0.37 0.27 -0.00 -0.04 1.69 2.29 2k7sA8 LYS 43 HD3 0.11 -0.09 -0.06 -0.04 1.68 1.60 2k7sA8 LYS 43 HE2 0.02 -0.07 -0.09 -0.04 2.99 2.81 2k7sA8 LYS 43 HE3 0.07 0.04 -0.13 -0.04 2.99 2.93 2k7sA8 ASN 44 H -0.07 0.21 0.08 -0.55 8.53 8.20 2k7sA8 ASN 44 HA -0.24 -0.03 0.07 -0.75 4.76 3.81 2k7sA8 ASN 44 HB2 -0.10 0.08 0.06 -0.04 2.88 2.88 2k7sA8 ASN 44 HB3 -0.12 -0.04 0.12 -0.04 2.79 2.71 2k7sA8 ASN 44 HD21 -0.09 -0.05 -0.14 -0.04 7.03 6.71 2k7sA8 ASN 44 HD22 -0.09 0.30 -0.09 -0.04 7.74 7.82 2k7sA8 ILE 45 H -0.59 0.52 0.03 -0.55 8.25 7.66 2k7sA8 ILE 45 HA -0.23 0.10 0.34 -0.75 4.18 3.63 2k7sA8 ILE 45 HB -0.92 0.19 0.18 -0.04 1.89 1.31 2k7sA8 ILE 45 HG12 0.06 -0.06 -0.23 -0.04 1.49 1.22 2k7sA8 ILE 45 HG13 0.69 0.01 0.03 -0.04 1.21 1.89 2k7sA8 ILE 45 HG23 -0.28 -0.04 0.05 -0.04 0.93 0.63 2k7sA8 ILE 45 HD13 0.48 0.01 -0.06 -0.04 0.88 1.26 2k7sA8 VAL 46 H -0.14 0.13 -0.27 -0.55 8.24 7.42 2k7sA8 VAL 46 HA -0.16 0.04 0.43 -0.75 4.13 3.68 2k7sA8 VAL 46 HB -0.12 -0.05 0.10 -0.04 2.12 2.00 2k7sA8 VAL 46 HG13 -0.02 0.00 0.04 -0.04 0.97 0.95 2k7sA8 VAL 46 HG23 -0.07 0.02 -0.21 -0.04 0.95 0.65 2k7sA8 GLU 47 H -0.10 0.14 -0.39 -0.55 8.60 7.70 2k7sA8 GLU 47 HA -0.14 0.02 0.37 -0.75 4.29 3.79 2k7sA8 GLU 47 HB2 -0.23 0.30 0.14 -0.04 2.09 2.26 2k7sA8 GLU 47 HB3 -0.43 0.03 -0.03 -0.04 1.99 1.52 2k7sA8 GLU 47 HG2 -0.15 0.03 0.06 -0.04 2.34 2.24 2k7sA8 GLU 47 HG3 -0.13 -0.10 0.05 -0.04 2.34 2.13 2k7sA8 PHE 48 H 0.04 0.20 -0.57 -0.55 8.34 7.46 2k7sA8 PHE 48 HA -0.15 0.13 0.69 -0.75 4.62 4.54 2k7sA8 PHE 48 HB2 -1.00 0.09 0.08 -0.04 3.15 2.28 2k7sA8 PHE 48 HB3 -1.01 -0.02 0.02 -0.04 3.06 2.02 2k7sA8 PHE 48 HD2 -0.12 0.17 0.00 -0.04 7.28 7.29 2k7sA8 PHE 48 HE2 -0.48 -0.04 -0.12 -0.04 7.38 6.70 2k7sA8 PHE 48 HZ -0.20 0.13 0.00 -0.04 7.32 7.22 2k7sA8 CYS 49 H 0.00 0.05 -0.07 -0.55 8.50 7.94 2k7sA8 CYS 49 HA 0.48 0.05 0.31 -0.75 4.58 4.66 2k7sA8 CYS 49 HB2 -0.39 -0.03 -0.00 -0.04 2.97 2.51 2k7sA8 CYS 49 HB3 -0.10 0.06 0.18 -0.04 2.97 3.08 2k7sA8 HIS 50 H 0.05 0.11 0.27 -0.55 8.41 8.30 2k7sA8 HIS 50 HA -0.61 0.21 0.50 -0.75 4.63 3.97 2k7sA8 HIS 50 HB2 -1.45 0.08 0.23 -0.04 3.26 2.09 2k7sA8 HIS 50 HB3 -0.59 -0.17 0.17 -0.04 3.20 2.56 2k7sA8 HIS 50 HD2 -2.22 0.01 0.05 -0.04 6.97 4.77 2k7sA8 HIS 50 HE1 -0.17 0.02 0.05 -0.04 7.75 7.60 2k7sA8 PRO 51 HA -0.03 0.14 0.39 -0.51 4.44 4.43 2k7sA8 PRO 51 HB2 -0.00 -0.08 0.17 -0.04 2.28 2.32 2k7sA8 PRO 51 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 2k7sA8 PRO 51 HG2 -0.12 0.04 0.13 -0.04 2.03 2.04 2k7sA8 PRO 51 HG3 -0.05 0.14 0.14 -0.04 2.03 2.22 2k7sA8 PRO 51 HD2 -1.03 0.03 0.25 -0.04 3.68 2.88 2k7sA8 PRO 51 HD3 -0.13 0.32 0.27 -0.04 3.65 4.07 2k7sA8 GLU 52 H 0.28 0.18 -0.06 -0.55 8.60 8.46 2k7sA8 GLU 52 HA -0.01 0.09 0.36 -0.75 4.29 3.99 2k7sA8 GLU 52 HB2 -0.23 -0.02 0.03 -0.04 2.09 1.83 2k7sA8 GLU 52 HB3 -0.08 0.05 0.08 -0.04 1.99 2.00 2k7sA8 GLU 52 HG2 0.08 -0.05 0.08 -0.04 2.34 2.40 2k7sA8 GLU 52 HG3 0.02 0.03 0.05 -0.04 2.34 2.40 2k7sA8 ASP 53 H -0.02 0.28 -0.80 -0.55 8.40 7.31 2k7sA8 ASP 53 HA -0.05 0.18 0.84 -0.75 4.63 4.85 2k7sA8 ASP 53 HB2 -0.11 0.08 0.12 -0.04 2.71 2.77 2k7sA8 ASP 53 HB3 -0.01 -0.02 0.13 -0.04 2.70 2.76 2k7sA8 GLN 54 H -0.04 0.54 0.03 -0.55 8.47 8.45 2k7sA8 GLN 54 HA -0.13 -0.03 0.39 -0.75 4.36 3.84 2k7sA8 GLN 54 HB2 -0.05 0.05 0.06 -0.04 2.15 2.17 2k7sA8 GLN 54 HB3 -0.08 -0.09 0.02 -0.04 2.02 1.83 2k7sA8 GLN 54 HG2 -0.06 0.09 -0.21 -0.04 2.40 2.19 2k7sA8 GLN 54 HG3 -0.04 0.05 -0.17 -0.04 2.39 2.19 2k7sA8 GLN 54 HE21 -0.02 0.70 -0.06 -0.04 6.97 7.55 2k7sA8 GLN 54 HE22 -0.05 -0.14 -0.05 -0.04 7.69 7.41 2k7sA8 GLN 55 H -0.05 0.31 -0.28 -0.55 8.47 7.90 2k7sA8 GLN 55 HA -0.05 0.06 0.35 -0.75 4.36 3.96 2k7sA8 GLN 55 HB2 -0.03 0.03 0.05 -0.04 2.15 2.16 2k7sA8 GLN 55 HB3 -0.04 0.08 -0.02 -0.04 2.02 2.00 2k7sA8 GLN 55 HG2 -0.02 0.03 -0.03 -0.04 2.40 2.34 2k7sA8 GLN 55 HG3 -0.03 0.00 -0.14 -0.04 2.39 2.18 2k7sA8 GLN 55 HE21 -0.04 -0.05 0.14 -0.04 6.97 6.97 2k7sA8 GLN 55 HE22 -0.02 0.02 -0.00 -0.04 7.69 7.64 2k7sA8 LEU 56 H -0.07 0.23 -0.55 -0.55 8.37 7.44 2k7sA8 LEU 56 HA -0.06 0.10 0.53 -0.75 4.35 4.17 2k7sA8 LEU 56 HB2 -0.01 0.01 0.09 -0.04 1.64 1.68 2k7sA8 LEU 56 HB3 -0.02 0.19 0.18 -0.04 1.64 1.95 2k7sA8 LEU 56 HG -0.03 -0.07 -0.22 -0.04 1.64 1.27 2k7sA8 LEU 56 HD13 0.02 -0.00 0.07 -0.04 0.93 0.97 2k7sA8 LEU 56 HD23 0.09 -0.06 -0.08 -0.04 0.89 0.81 2k7sA8 LEU 57 H -0.16 0.45 -0.08 -0.55 8.37 8.03 2k7sA8 LEU 57 HA -0.39 0.03 0.38 -0.75 4.35 3.62 2k7sA8 LEU 57 HB2 -0.38 0.04 0.02 -0.04 1.64 1.28 2k7sA8 LEU 57 HB3 -0.29 0.05 0.18 -0.04 1.64 1.53 2k7sA8 LEU 57 HG -0.48 0.01 -0.23 -0.04 1.64 0.90 2k7sA8 LEU 57 HD13 -0.46 -0.01 -0.08 -0.04 0.93 0.35 2k7sA8 LEU 57 HD23 -0.59 -0.02 -0.18 -0.04 0.89 0.06 2k7sA8 ARG 58 H -0.22 0.74 0.05 -0.55 8.46 8.48 2k7sA8 ARG 58 HA -0.04 0.07 0.35 -0.75 4.34 3.97 2k7sA8 ARG 58 HB2 -0.06 0.05 0.02 -0.04 1.90 1.87 2k7sA8 ARG 58 HB3 0.02 -0.00 0.00 -0.04 1.80 1.78 2k7sA8 ARG 58 HG2 0.02 0.04 0.05 -0.04 1.67 1.73 2k7sA8 ARG 58 HG3 -0.08 0.17 0.11 -0.04 1.67 1.83 2k7sA8 ARG 58 HD2 -0.04 -0.00 -0.10 -0.04 3.22 3.04 2k7sA8 ARG 58 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.13 2k7sA8 ASP 59 H -0.15 0.25 -0.67 -0.55 8.40 7.29 2k7sA8 ASP 59 HA -0.04 0.00 0.34 -0.75 4.63 4.18 2k7sA8 ASP 59 HB2 -0.06 0.22 0.20 -0.04 2.71 3.02 2k7sA8 ASP 59 HB3 -0.09 0.15 0.17 -0.04 2.70 2.89 2k7sA8 SER 60 H -0.24 0.52 -0.25 -0.55 8.46 7.95 2k7sA8 SER 60 HA -0.06 0.01 0.38 -0.75 4.49 4.07 2k7sA8 SER 60 HB2 -0.11 -0.05 0.00 -0.04 3.95 3.76 2k7sA8 SER 60 HB3 -0.42 0.27 0.19 -0.04 3.93 3.93 2k7sA8 PHE 61 H -0.57 0.46 -0.17 -0.55 8.34 7.51 2k7sA8 PHE 61 HA 0.08 -0.06 0.23 -0.75 4.62 4.12 2k7sA8 PHE 61 HB2 0.00 0.21 0.10 -0.04 3.15 3.42 2k7sA8 PHE 61 HB3 0.09 -0.08 0.01 -0.04 3.06 3.04 2k7sA8 PHE 61 HD2 0.01 0.02 -0.12 -0.04 7.28 7.15 2k7sA8 PHE 61 HE2 -0.03 -0.10 -0.14 -0.04 7.38 7.06 2k7sA8 PHE 61 HZ -0.10 -0.06 -0.12 -0.04 7.32 7.00 2k7sA8 GLN 62 H 0.06 0.53 -0.44 -0.55 8.47 8.08 2k7sA8 GLN 62 HA 0.08 -0.01 0.43 -0.75 4.36 4.10 2k7sA8 GLN 62 HB2 0.02 0.19 0.14 -0.04 2.15 2.45 2k7sA8 GLN 62 HB3 0.03 -0.08 0.06 -0.04 2.02 1.98 2k7sA8 GLN 62 HG2 0.07 -0.01 -0.03 -0.04 2.40 2.39 2k7sA8 GLN 62 HG3 0.01 -0.04 -0.20 -0.04 2.39 2.12 2k7sA8 GLN 62 HE21 0.01 -0.01 -0.12 -0.04 6.97 6.80 2k7sA8 GLN 62 HE22 0.01 -0.03 -0.05 -0.04 7.69 7.57 2k7sA8 GLN 63 H 0.04 0.55 -0.17 -0.55 8.47 8.34 2k7sA8 GLN 63 HA 0.03 0.04 0.57 -0.75 4.36 4.25 2k7sA8 GLN 63 HB2 0.02 0.12 0.20 -0.04 2.15 2.45 2k7sA8 GLN 63 HB3 0.02 -0.05 0.00 -0.04 2.02 1.96 2k7sA8 GLN 63 HG2 0.00 0.30 0.02 -0.04 2.40 2.68 2k7sA8 GLN 63 HG3 0.00 -0.07 -0.04 -0.04 2.39 2.24 2k7sA8 GLN 63 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 2k7sA8 GLN 63 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 2k7sA8 VAL 64 H 0.09 0.66 0.04 -0.55 8.24 8.48 2k7sA8 VAL 64 HA 0.06 0.31 0.44 -0.75 4.13 4.18 2k7sA8 VAL 64 HB 0.09 0.20 0.04 -0.04 2.12 2.40 2k7sA8 VAL 64 HG13 0.18 -0.01 -0.21 -0.04 0.97 0.88 2k7sA8 VAL 64 HG23 0.11 -0.06 -0.31 -0.04 0.95 0.64 2k7sA8 VAL 65 H 0.09 0.41 -0.36 -0.55 8.24 7.83 2k7sA8 VAL 65 HA 0.05 0.08 0.57 -0.75 4.13 4.08 2k7sA8 VAL 65 HB 0.09 0.04 0.08 -0.04 2.12 2.29 2k7sA8 VAL 65 HG13 0.06 -0.02 -0.01 -0.04 0.97 0.97 2k7sA8 VAL 65 HG23 0.04 -0.02 0.05 -0.04 0.95 0.99 2k7sA8 LYS 66 H 0.05 0.24 -0.34 -0.55 8.42 7.82 2k7sA8 LYS 66 HA 0.03 0.04 0.54 -0.75 4.32 4.17 2k7sA8 LYS 66 HB2 0.03 0.07 0.34 -0.04 1.87 2.27 2k7sA8 LYS 66 HB3 0.02 -0.06 0.02 -0.04 1.79 1.72 2k7sA8 LYS 66 HG2 0.02 -0.09 0.09 -0.04 1.46 1.44 2k7sA8 LYS 66 HG3 0.03 0.12 0.16 -0.04 1.46 1.73 2k7sA8 LYS 66 HD2 0.02 -0.09 -0.00 -0.04 1.69 1.58 2k7sA8 LYS 66 HD3 0.02 0.02 -0.09 -0.04 1.68 1.59 2k7sA8 LYS 66 HE2 0.01 0.02 -0.00 -0.04 2.99 2.99 2k7sA8 LYS 66 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2k7sA8 LEU 67 H 0.03 0.56 -0.14 -0.55 8.37 8.28 2k7sA8 LEU 67 HA 0.02 0.12 0.64 -0.75 4.35 4.38 2k7sA8 LEU 67 HB2 0.03 0.01 0.04 -0.04 1.64 1.68 2k7sA8 LEU 67 HB3 0.02 -0.06 0.12 -0.04 1.64 1.68 2k7sA8 LEU 67 HG 0.02 0.17 0.10 -0.04 1.64 1.90 2k7sA8 LEU 67 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 2k7sA8 LEU 67 HD23 0.01 -0.00 -0.10 -0.04 0.89 0.76 2k7sA8 LYS 68 H 0.03 -0.03 -0.96 -0.55 8.42 6.90 2k7sA8 LYS 68 HA 0.03 0.05 0.50 -0.75 4.32 4.14 2k7sA8 LYS 68 HB2 0.02 0.07 -0.11 -0.04 1.87 1.81 2k7sA8 LYS 68 HB3 0.02 -0.03 0.15 -0.04 1.79 1.89 2k7sA8 LYS 68 HG2 0.01 -0.09 0.02 -0.04 1.46 1.37 2k7sA8 LYS 68 HG3 0.02 0.02 0.05 -0.04 1.46 1.51 2k7sA8 LYS 68 HD2 0.03 0.41 0.18 -0.04 1.69 2.27 2k7sA8 LYS 68 HD3 0.02 -0.11 0.06 -0.04 1.68 1.61 2k7sA8 LYS 68 HE2 0.02 -0.01 0.05 -0.04 2.99 3.02 2k7sA8 LYS 68 HE3 0.03 -0.01 0.12 -0.04 2.99 3.09 2k7sA8 GLY 69 H 0.03 0.34 0.12 -0.55 8.43 8.37 2k7sA8 GLY 69 HA2 0.02 0.00 0.37 -0.51 4.01 3.89 2k7sA8 GLY 69 HA3 0.02 0.23 0.90 -0.51 4.01 4.64 2k7sA8 GLN 70 H 0.03 0.29 -0.41 -0.55 8.47 7.83 2k7sA8 GLN 70 HA 0.02 -0.02 0.40 -0.75 4.36 4.02 2k7sA8 GLN 70 HB2 0.02 0.08 0.06 -0.04 2.15 2.26 2k7sA8 GLN 70 HB3 0.03 -0.02 0.00 -0.04 2.02 1.99 2k7sA8 GLN 70 HG2 0.02 -0.03 -0.04 -0.04 2.40 2.30 2k7sA8 GLN 70 HG3 0.02 0.11 -0.19 -0.04 2.39 2.29 2k7sA8 GLN 70 HE21 0.01 0.00 0.01 -0.04 6.97 6.96 2k7sA8 GLN 70 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 2k7sA8 VAL 71 H 0.03 0.06 0.22 -0.55 8.24 8.00 2k7sA8 VAL 71 HA 0.06 0.28 0.66 -0.75 4.13 4.38 2k7sA8 VAL 71 HB 0.04 0.04 0.06 -0.04 2.12 2.21 2k7sA8 VAL 71 HG13 0.03 -0.03 -0.06 -0.04 0.97 0.87 2k7sA8 VAL 71 HG23 0.05 0.02 -0.28 -0.04 0.95 0.71 2k7sA8 LEU 72 H 0.07 0.74 0.32 -0.55 8.37 8.96 2k7sA8 LEU 72 HA 0.03 0.14 0.84 -0.75 4.35 4.61 2k7sA8 LEU 72 HB2 0.07 0.03 0.10 -0.04 1.64 1.79 2k7sA8 LEU 72 HB3 0.01 -0.07 -0.03 -0.04 1.64 1.51 2k7sA8 LEU 72 HG 0.03 0.21 0.15 -0.04 1.64 1.99 2k7sA8 LEU 72 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 2k7sA8 LEU 72 HD23 0.04 0.08 -0.42 -0.04 0.89 0.55 2k7sA8 SER 73 H 0.03 0.20 0.14 -0.55 8.46 8.28 2k7sA8 SER 73 HA 0.06 0.62 1.12 -0.75 4.49 5.54 2k7sA8 SER 73 HB2 0.04 0.01 -0.10 -0.04 3.95 3.86 2k7sA8 SER 73 HB3 0.04 -0.04 0.14 -0.04 3.93 4.03 2k7sA8 VAL 74 H 0.09 0.34 0.26 -0.55 8.24 8.38 2k7sA8 VAL 74 HA 0.08 0.18 0.92 -0.75 4.13 4.55 2k7sA8 VAL 74 HB 0.04 0.03 -0.11 -0.04 2.12 2.04 2k7sA8 VAL 74 HG13 -0.03 0.05 -0.18 -0.04 0.97 0.77 2k7sA8 VAL 74 HG23 -0.02 -0.02 -0.06 -0.04 0.95 0.81 2k7sA8 MET 75 H 0.17 0.18 0.18 -0.55 8.47 8.46 2k7sA8 MET 75 HA 0.31 0.44 1.25 -0.75 4.52 5.77 2k7sA8 MET 75 HB2 0.26 -0.04 0.17 -0.04 2.15 2.50 2k7sA8 MET 75 HB3 0.58 0.00 0.02 -0.04 2.03 2.59 2k7sA8 MET 75 HG2 0.16 0.06 -0.07 -0.04 2.63 2.74 2k7sA8 MET 75 HG3 0.10 -0.03 -0.05 -0.04 2.56 2.53 2k7sA8 MET 75 HE3 0.10 -0.01 -0.13 -0.04 2.10 2.02 2k7sA8 PHE 76 H 0.18 0.60 0.38 -0.55 8.34 8.94 2k7sA8 PHE 76 HA -0.31 0.17 0.82 -0.75 4.62 4.54 2k7sA8 PHE 76 HB2 -0.13 -0.08 0.02 -0.04 3.15 2.92 2k7sA8 PHE 76 HB3 -0.02 0.05 -0.31 -0.04 3.06 2.75 2k7sA8 PHE 76 HD2 0.06 0.02 -0.25 -0.04 7.28 7.07 2k7sA8 PHE 76 HE2 0.22 0.01 -0.22 -0.04 7.38 7.35 2k7sA8 PHE 76 HZ 0.65 0.01 -0.14 -0.04 7.32 7.80 2k7sA8 ARG 77 H -0.42 0.11 0.13 -0.55 8.46 7.72 2k7sA8 ARG 77 HA -0.62 0.20 0.43 -0.75 4.34 3.60 2k7sA8 ARG 77 HB2 -0.75 -0.08 0.20 -0.04 1.90 1.23 2k7sA8 ARG 77 HB3 -0.15 -0.01 -0.10 -0.04 1.80 1.50 2k7sA8 ARG 77 HG2 -1.78 0.10 -0.10 -0.04 1.67 -0.15 2k7sA8 ARG 77 HG3 -2.29 -0.07 -0.14 -0.04 1.67 -0.87 2k7sA8 ARG 77 HD2 -0.55 0.05 -0.01 -0.04 3.22 2.66 2k7sA8 ARG 77 HD3 -1.05 -0.08 0.04 -0.04 3.22 2.09 2k7sA8 PHE 78 H -0.05 0.81 0.05 -0.55 8.34 8.60 2k7sA8 PHE 78 HA 0.51 0.12 0.42 -0.75 4.62 4.92 2k7sA8 PHE 78 HB2 -0.17 -0.02 -0.02 -0.04 3.15 2.90 2k7sA8 PHE 78 HB3 0.09 -0.02 0.14 -0.04 3.06 3.23 2k7sA8 PHE 78 HD2 0.56 -0.06 -0.48 -0.04 7.28 7.27 2k7sA8 PHE 78 HE2 0.34 0.02 -0.05 -0.04 7.38 7.64 2k7sA8 PHE 78 HZ -0.56 0.01 -0.06 -0.04 7.32 6.68 2k7sA8 ARG 79 H 0.36 0.66 0.09 -0.55 8.46 9.02 2k7sA8 ARG 79 HA -0.12 0.03 0.31 -0.75 4.34 3.81 2k7sA8 ARG 79 HB2 -0.89 0.00 0.06 -0.04 1.90 1.03 2k7sA8 ARG 79 HB3 -0.02 0.07 0.25 -0.04 1.80 2.05 2k7sA8 ARG 79 HG2 -0.39 -0.17 -0.16 -0.04 1.67 0.92 2k7sA8 ARG 79 HG3 -0.45 0.01 -0.03 -0.04 1.67 1.16 2k7sA8 ARG 79 HD2 0.09 -0.01 -0.01 -0.04 3.22 3.25 2k7sA8 ARG 79 HD3 0.20 0.28 -0.43 -0.04 3.22 3.23 2k7sA8 SER 80 H 0.13 0.34 0.42 -0.55 8.46 8.80 2k7sA8 SER 80 HA 0.42 0.20 0.57 -0.75 4.49 4.92 2k7sA8 SER 80 HB2 -0.11 0.02 0.25 -0.04 3.95 4.07 2k7sA8 SER 80 HB3 0.09 0.16 0.26 -0.04 3.93 4.40 2k7sA8 LYS 81 H -0.54 0.63 0.27 -0.55 8.42 8.23 2k7sA8 LYS 81 HA -0.48 0.13 0.43 -0.75 4.32 3.65 2k7sA8 LYS 81 HB2 -0.85 0.00 0.13 -0.04 1.87 1.11 2k7sA8 LYS 81 HB3 -0.31 -0.02 0.03 -0.04 1.79 1.44 2k7sA8 LYS 81 HG2 -0.14 0.00 -0.02 -0.04 1.46 1.26 2k7sA8 LYS 81 HG3 -0.12 0.02 0.14 -0.04 1.46 1.46 2k7sA8 LYS 81 HD2 -0.29 -0.03 -0.13 -0.04 1.69 1.20 2k7sA8 LYS 81 HD3 -0.12 0.14 -0.13 -0.04 1.68 1.53 2k7sA8 LYS 81 HE2 0.10 -0.05 0.01 -0.04 2.99 3.01 2k7sA8 LYS 81 HE3 0.03 0.01 0.01 -0.04 2.99 2.99 2k7sA8 ASN 82 H -0.14 -0.00 -0.39 -0.55 8.53 7.46 2k7sA8 ASN 82 HA -0.06 0.24 0.67 -0.75 4.76 4.85 2k7sA8 ASN 82 HB2 -0.06 -0.08 -0.01 -0.04 2.88 2.69 2k7sA8 ASN 82 HB3 -0.05 0.04 0.08 -0.04 2.79 2.83 2k7sA8 ASN 82 HD21 -0.05 0.05 -0.04 -0.04 7.03 6.95 2k7sA8 ASN 82 HD22 -0.04 -0.02 -0.02 -0.04 7.74 7.63 2k7sA8 GLN 83 H -0.04 0.44 -0.66 -0.55 8.47 7.66 2k7sA8 GLN 83 HA -0.12 0.13 0.21 -0.75 4.36 3.83 2k7sA8 GLN 83 HB2 -0.10 0.12 0.00 -0.04 2.15 2.13 2k7sA8 GLN 83 HB3 -0.15 -0.04 0.12 -0.04 2.02 1.91 2k7sA8 GLN 83 HG2 -0.04 -0.02 -0.05 -0.04 2.40 2.25 2k7sA8 GLN 83 HG3 -0.01 0.10 -0.18 -0.04 2.39 2.26 2k7sA8 GLN 83 HE21 -0.03 -0.02 -0.05 -0.04 6.97 6.83 2k7sA8 GLN 83 HE22 -0.04 -0.03 -0.05 -0.04 7.69 7.53 2k7sA8 GLU 84 H -0.09 -0.01 -0.14 -0.55 8.60 7.81 2k7sA8 GLU 84 HA -0.19 0.23 0.90 -0.75 4.29 4.48 2k7sA8 GLU 84 HB2 -0.02 -0.10 -0.04 -0.04 2.09 1.89 2k7sA8 GLU 84 HB3 0.02 -0.01 -0.09 -0.04 1.99 1.87 2k7sA8 GLU 84 HG2 -0.06 0.33 -0.47 -0.04 2.34 2.10 2k7sA8 GLU 84 HG3 -0.02 -0.05 -0.09 -0.04 2.34 2.14 2k7sA8 TRP 85 H -0.02 0.20 0.06 -0.55 7.97 7.66 2k7sA8 TRP 85 HA 0.00 0.10 0.14 -0.75 4.62 4.10 2k7sA8 TRP 85 HB2 0.03 0.00 0.20 -0.04 3.23 3.41 2k7sA8 TRP 85 HB3 -0.15 -0.04 0.03 -0.04 3.23 3.03 2k7sA8 TRP 85 HD1 0.08 0.00 0.05 -0.04 7.22 7.31 2k7sA8 TRP 85 HE1 -0.00 0.02 0.02 -0.04 10.20 10.20 2k7sA8 TRP 85 HE3 -0.02 -0.12 -0.50 -0.04 7.59 6.92 2k7sA8 TRP 85 HZ2 -0.30 -0.00 0.03 -0.04 7.44 7.13 2k7sA8 TRP 85 HZ3 -0.01 0.45 0.05 -0.04 7.13 7.58 2k7sA8 TRP 85 HH2 -0.17 0.14 -0.05 -0.04 7.19 7.07 2k7sA8 LEU 86 H 0.25 0.72 0.21 -0.55 8.37 9.00 2k7sA8 LEU 86 HA 0.15 0.02 0.54 -0.75 4.35 4.31 2k7sA8 LEU 86 HB2 0.20 0.19 0.33 -0.04 1.64 2.32 2k7sA8 LEU 86 HB3 0.08 -0.02 0.03 -0.04 1.64 1.69 2k7sA8 LEU 86 HG 0.10 0.07 0.21 -0.04 1.64 1.98 2k7sA8 LEU 86 HD13 0.01 -0.06 0.13 -0.04 0.93 0.97 2k7sA8 LEU 86 HD23 0.07 -0.04 -0.14 -0.04 0.89 0.74 2k7sA8 TRP 87 H 0.29 0.27 0.30 -0.55 7.97 8.28 2k7sA8 TRP 87 HA -0.06 0.15 0.50 -0.75 4.62 4.46 2k7sA8 TRP 87 HB2 0.02 0.30 0.35 -0.04 3.23 3.86 2k7sA8 TRP 87 HB3 -0.02 -0.04 0.05 -0.04 3.23 3.18 2k7sA8 TRP 87 HD1 0.05 0.06 0.12 -0.04 7.22 7.41 2k7sA8 TRP 87 HE1 -0.01 -0.01 -0.01 -0.04 10.20 10.13 2k7sA8 TRP 87 HE3 -0.03 0.07 -0.10 -0.04 7.59 7.48 2k7sA8 TRP 87 HZ2 -0.11 -0.00 -0.04 -0.04 7.44 7.24 2k7sA8 TRP 87 HZ3 -0.00 0.17 -0.44 -0.04 7.13 6.81 2k7sA8 TRP 87 HH2 -0.07 0.03 -0.05 -0.04 7.19 7.05 2k7sA8 MET 88 H -0.07 0.63 0.51 -0.55 8.47 9.00 2k7sA8 MET 88 HA 0.05 0.28 0.92 -0.75 4.52 5.01 2k7sA8 MET 88 HB2 -0.56 -0.06 -0.04 -0.04 2.15 1.45 2k7sA8 MET 88 HB3 -0.04 -0.08 -0.13 -0.04 2.03 1.75 2k7sA8 MET 88 HG2 -0.07 0.09 -0.83 -0.04 2.63 1.77 2k7sA8 MET 88 HG3 -0.14 -0.05 -0.14 -0.04 2.56 2.20 2k7sA8 MET 88 HE3 -0.01 -0.01 -0.17 -0.04 2.10 1.87 2k7sA8 ARG 89 H 0.07 0.67 0.33 -0.55 8.46 8.98 2k7sA8 ARG 89 HA 0.18 0.22 1.00 -0.75 4.34 4.99 2k7sA8 ARG 89 HB2 0.07 0.01 0.15 -0.04 1.90 2.09 2k7sA8 ARG 89 HB3 0.08 0.01 -0.03 -0.04 1.80 1.83 2k7sA8 ARG 89 HG2 0.11 -0.03 -0.37 -0.04 1.67 1.34 2k7sA8 ARG 89 HG3 0.06 0.10 -0.11 -0.04 1.67 1.67 2k7sA8 ARG 89 HD2 0.06 -0.02 -0.10 -0.04 3.22 3.12 2k7sA8 ARG 89 HD3 0.03 -0.01 -0.09 -0.04 3.22 3.10 2k7sA8 THR 90 H 0.22 0.65 0.32 -0.55 8.28 8.92 2k7sA8 THR 90 HA 0.17 0.20 0.66 -0.75 4.39 4.67 2k7sA8 THR 90 HB 0.26 -0.04 -0.09 -0.04 4.32 4.40 2k7sA8 THR 90 HG23 0.39 0.03 -0.09 -0.04 1.22 1.52 2k7sA8 SER 91 H 0.11 0.18 0.10 -0.55 8.46 8.30 2k7sA8 SER 91 HA 0.08 0.45 1.00 -0.75 4.49 5.26 2k7sA8 SER 91 HB2 0.05 0.00 0.27 -0.04 3.95 4.23 2k7sA8 SER 91 HB3 0.05 0.01 0.22 -0.04 3.93 4.17 2k7sA8 SER 92 H 0.14 0.40 -0.10 -0.55 8.46 8.35 2k7sA8 SER 92 HA 0.18 0.18 0.45 -0.75 4.49 4.54 2k7sA8 SER 92 HB2 0.27 -0.02 -0.10 -0.04 3.95 4.06 2k7sA8 SER 92 HB3 0.60 0.02 -0.17 -0.04 3.93 4.34 2k7sA8 GLN 93 H 0.07 0.43 0.08 -0.55 8.47 8.51 2k7sA8 GLN 93 HA 0.07 0.07 0.39 -0.75 4.36 4.14 2k7sA8 GLN 93 HB2 0.04 0.25 -0.10 -0.04 2.15 2.29 2k7sA8 GLN 93 HB3 0.05 -0.04 -0.23 -0.04 2.02 1.76 2k7sA8 GLN 93 HG2 0.04 0.09 -0.11 -0.04 2.40 2.38 2k7sA8 GLN 93 HG3 0.03 0.01 -0.17 -0.04 2.39 2.21 2k7sA8 GLN 93 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 2k7sA8 GLN 93 HE22 0.03 -0.03 -0.05 -0.04 7.69 7.60 2k7sA8 THR 94 H 0.04 0.10 0.03 -0.55 8.28 7.90 2k7sA8 THR 94 HA 0.02 0.23 0.44 -0.75 4.39 4.32 2k7sA8 THR 94 HB 0.02 0.38 0.15 -0.04 4.32 4.83 2k7sA8 THR 94 HG23 0.03 -0.08 0.10 -0.04 1.22 1.23 2k7sA8 ALA 95 H 0.01 0.10 -0.25 -0.55 8.40 7.71 2k7sA8 ALA 95 HA 0.02 0.03 0.33 -0.75 4.34 3.96 2k7sA8 ALA 95 HB3 0.09 -0.06 -0.18 -0.04 1.41 1.21 2k7sA8 GLN 96 H 0.03 -0.00 0.01 -0.55 8.47 7.96 2k7sA8 GLN 96 HA -0.03 0.21 0.42 -0.75 4.36 4.22 2k7sA8 GLN 96 HB2 -0.07 -0.19 0.22 -0.04 2.15 2.07 2k7sA8 GLN 96 HB3 -0.05 0.07 0.07 -0.04 2.02 2.07 2k7sA8 GLN 96 HG2 -0.00 -0.08 0.08 -0.04 2.40 2.35 2k7sA8 GLN 96 HG3 -0.03 0.00 0.04 -0.04 2.39 2.37 2k7sA8 GLN 96 HE21 -0.02 -0.03 0.00 -0.04 6.97 6.88 2k7sA8 GLN 96 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.65 2k7sA8 ASN 97 H -0.20 0.21 0.08 -0.55 8.53 8.07 2k7sA8 ASN 97 HA -0.22 -0.14 0.35 -0.75 4.76 4.00 2k7sA8 ASN 97 HB2 -0.10 0.29 -0.06 -0.04 2.88 2.96 2k7sA8 ASN 97 HB3 -0.14 -0.01 -0.14 -0.04 2.79 2.46 2k7sA8 ASN 97 HD21 -0.16 -0.02 -0.29 -0.04 7.03 6.52 2k7sA8 ASN 97 HD22 -0.11 0.01 -0.09 -0.04 7.74 7.51 2k7sA8 PRO 98 HA -0.18 0.15 0.34 -0.51 4.44 4.24 2k7sA8 PRO 98 HB2 -0.07 0.05 0.13 -0.04 2.28 2.35 2k7sA8 PRO 98 HB3 -0.12 0.08 0.12 -0.04 2.02 2.05 2k7sA8 PRO 98 HG2 -0.08 0.02 -0.07 -0.04 2.03 1.86 2k7sA8 PRO 98 HG3 -0.08 0.08 0.06 -0.04 2.03 2.05 2k7sA8 PRO 98 HD2 -1.21 0.08 0.23 -0.04 3.68 2.74 2k7sA8 PRO 98 HD3 -0.33 0.15 0.23 -0.04 3.65 3.66 2k7sA8 TYR 99 H -0.89 0.13 -0.35 -0.55 8.29 6.62 2k7sA8 TYR 99 HA -0.01 0.19 0.46 -0.75 4.56 4.45 2k7sA8 TYR 99 HB2 -0.03 -0.05 -0.07 -0.04 3.06 2.87 2k7sA8 TYR 99 HB3 -0.01 0.03 0.02 -0.04 2.98 2.98 2k7sA8 TYR 99 HD2 -0.04 -0.03 -0.15 -0.04 7.15 6.88 2k7sA8 TYR 99 HE2 -0.08 0.02 -0.03 -0.04 6.85 6.72 2k7sA8 SER 100 H -0.04 0.10 -1.10 -0.55 8.46 6.86 2k7sA8 SER 100 HA 0.01 0.42 0.01 -0.75 4.49 4.17 2k7sA8 SER 100 HB2 -0.04 0.27 0.10 -0.04 3.95 4.24 2k7sA8 SER 100 HB3 -0.02 -0.10 -0.01 -0.04 3.93 3.76 2k7sA8 ASP 101 H 0.03 0.10 -0.31 -0.55 8.40 7.67 2k7sA8 ASP 101 HA 0.02 0.16 0.47 -0.75 4.63 4.54 2k7sA8 ASP 101 HB2 0.02 0.01 0.07 -0.04 2.71 2.77 2k7sA8 ASP 101 HB3 0.04 -0.05 -0.01 -0.04 2.70 2.64 2k7sA8 GLU 102 H 0.06 0.25 -0.87 -0.55 8.60 7.50 2k7sA8 GLU 102 HA 0.03 0.03 0.61 -0.75 4.29 4.20 2k7sA8 GLU 102 HB2 0.08 0.24 0.12 -0.04 2.09 2.49 2k7sA8 GLU 102 HB3 -0.01 -0.02 0.21 -0.04 1.99 2.13 2k7sA8 GLU 102 HG2 0.14 -0.10 -0.03 -0.04 2.34 2.30 2k7sA8 GLU 102 HG3 0.04 -0.05 -0.10 -0.04 2.34 2.20 2k7sA8 ILE 103 H -0.12 0.43 0.21 -0.55 8.25 8.22 2k7sA8 ILE 103 HA -0.05 0.10 0.50 -0.75 4.18 3.98 2k7sA8 ILE 103 HB -0.27 0.01 -0.13 -0.04 1.89 1.46 2k7sA8 ILE 103 HG12 0.06 0.06 -0.22 -0.04 1.49 1.35 2k7sA8 ILE 103 HG13 0.02 -0.06 -0.91 -0.04 1.21 0.22 2k7sA8 ILE 103 HG23 0.10 -0.03 -0.38 -0.04 0.93 0.58 2k7sA8 ILE 103 HD13 0.15 -0.01 -0.15 -0.04 0.88 0.82 2k7sA8 GLU 104 H -0.04 0.59 0.08 -0.55 8.60 8.68 2k7sA8 GLU 104 HA -0.08 -0.05 0.62 -0.75 4.29 4.03 2k7sA8 GLU 104 HB2 0.00 -0.12 0.10 -0.04 2.09 2.03 2k7sA8 GLU 104 HB3 0.01 0.16 0.14 -0.04 1.99 2.25 2k7sA8 GLU 104 HG2 0.03 0.01 -0.24 -0.04 2.34 2.10 2k7sA8 GLU 104 HG3 0.02 -0.09 -0.11 -0.04 2.34 2.12 2k7sA8 THR 105 H -0.06 0.55 0.31 -0.55 8.28 8.54 2k7sA8 THR 105 HA 0.13 0.27 0.63 -0.75 4.39 4.66 2k7sA8 THR 105 HB 0.32 0.15 0.15 -0.04 4.32 4.90 2k7sA8 THR 105 HG23 0.36 -0.05 -0.28 -0.04 1.22 1.21 2k7sA8 ILE 106 H 0.07 0.43 0.06 -0.55 8.25 8.26 2k7sA8 ILE 106 HA -0.07 0.09 0.78 -0.75 4.18 4.22 2k7sA8 ILE 106 HB 0.03 0.04 0.20 -0.04 1.89 2.12 2k7sA8 ILE 106 HG12 0.03 0.03 -0.07 -0.04 1.49 1.44 2k7sA8 ILE 106 HG13 0.03 -0.12 -0.14 -0.04 1.21 0.93 2k7sA8 ILE 106 HG23 -0.01 -0.01 -0.32 -0.04 0.93 0.55 2k7sA8 ILE 106 HD13 0.04 -0.00 -0.11 -0.04 0.88 0.76 2k7sA8 ILE 107 H -0.41 0.48 0.29 -0.55 8.25 8.06 2k7sA8 ILE 107 HA 0.03 0.17 0.56 -0.75 4.18 4.18 2k7sA8 ILE 107 HB -1.22 -0.03 0.23 -0.04 1.89 0.82 2k7sA8 ILE 107 HG12 0.36 -0.01 -0.13 -0.04 1.49 1.67 2k7sA8 ILE 107 HG13 -0.06 0.05 -0.06 -0.04 1.21 1.10 2k7sA8 ILE 107 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.71 2k7sA8 ILE 107 HD13 0.36 0.00 -0.01 -0.04 0.88 1.19 2k7sA8 CYS 108 H 0.02 0.70 0.38 -0.55 8.50 9.06 2k7sA8 CYS 108 HA -0.00 0.04 1.16 -0.75 4.58 5.02 2k7sA8 CYS 108 HB2 0.01 -0.09 0.04 -0.04 2.97 2.89 2k7sA8 CYS 108 HB3 0.03 0.01 0.23 -0.04 2.97 3.21 2k7sA8 THR 109 H 0.03 0.25 0.14 -0.55 8.28 8.15 2k7sA8 THR 109 HA 0.04 0.10 0.47 -0.75 4.39 4.25 2k7sA8 THR 109 HB 0.04 -0.00 -0.05 -0.04 4.32 4.27 2k7sA8 THR 109 HG23 0.03 -0.05 -0.01 -0.04 1.22 1.15 2k7sA8 ASN 110 H 0.10 0.50 0.25 -0.55 8.53 8.83 2k7sA8 ASN 110 HA 0.04 0.22 0.92 -0.75 4.76 5.18 2k7sA8 ASN 110 HB2 0.09 -0.00 -0.15 -0.04 2.88 2.78 2k7sA8 ASN 110 HB3 0.12 -0.14 0.09 -0.04 2.79 2.82 2k7sA8 ASN 110 HD21 0.03 -0.00 -0.11 -0.04 7.03 6.90 2k7sA8 ASN 110 HD22 -0.03 -0.01 -0.07 -0.04 7.74 7.59 2k7sA8 THR 111 H 0.13 0.22 0.21 -0.55 8.28 8.29 2k7sA8 THR 111 HA 0.05 0.13 0.57 -0.75 4.39 4.39 2k7sA8 THR 111 HB -0.01 0.13 -0.16 -0.04 4.32 4.24 2k7sA8 THR 111 HG23 -0.08 -0.02 -0.12 -0.04 1.22 0.95 2k7sA8 ASN 112 H 0.06 0.29 0.10 -0.55 8.53 8.43 2k7sA8 ASN 112 HA 0.19 0.16 0.77 -0.75 4.76 5.13 2k7sA8 ASN 112 HB2 0.12 0.00 -0.18 -0.04 2.88 2.78 2k7sA8 ASN 112 HB3 0.08 0.09 -0.12 -0.04 2.79 2.79 2k7sA8 ASN 112 HD21 0.06 0.11 0.04 -0.04 7.03 7.19 2k7sA8 ASN 112 HD22 0.07 -0.02 0.01 -0.04 7.74 7.75 2k7sA8 VAL 113 H 0.13 0.14 0.14 -0.55 8.24 8.10 2k7sA8 VAL 113 HA 0.06 0.07 0.38 -0.75 4.13 3.89 2k7sA8 VAL 113 HB 0.07 -0.04 0.12 -0.04 2.12 2.24 2k7sA8 VAL 113 HG13 0.05 0.01 -0.05 -0.04 0.97 0.94 2k7sA8 VAL 113 HG23 0.12 0.01 0.10 -0.04 0.95 1.13 2k7sA8 LYS 114 H 0.06 0.07 -0.14 -0.55 8.42 7.85 2k7sA8 LYS 114 HA 0.03 0.23 0.79 -0.75 4.32 4.61 2k7sA8 LYS 114 HB2 0.02 0.06 -0.07 -0.04 1.87 1.84 2k7sA8 LYS 114 HB3 0.03 0.06 -0.15 -0.04 1.79 1.68 2k7sA8 LYS 114 HG2 0.03 -0.09 -0.01 -0.04 1.46 1.35 2k7sA8 LYS 114 HG3 0.02 -0.06 -0.14 -0.04 1.46 1.24 2k7sA8 LYS 114 HD2 0.01 0.06 -0.11 -0.04 1.69 1.61 2k7sA8 LYS 114 HD3 0.02 0.02 -0.07 -0.04 1.68 1.61 2k7sA8 LYS 114 HE2 0.01 -0.04 -0.05 -0.04 2.99 2.87 2k7sA8 LYS 114 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 2k7sA8 ASN 115 H 0.02 0.21 0.03 -0.55 8.53 8.23 2k7sA8 ASN 115 HA 0.02 0.04 0.51 -0.75 4.76 4.57 2k7sA8 ASN 115 HB2 0.01 0.01 0.18 -0.04 2.88 3.03 2k7sA8 ASN 115 HB3 0.01 0.12 0.00 -0.04 2.79 2.88 2k7sA8 ASN 115 HD21 0.01 0.05 -0.01 -0.04 7.03 7.04 2k7sA8 ASN 115 HD22 0.01 -0.00 -0.02 -0.04 7.74 7.69 2k7sA8 SER 116 H 0.01 0.23 0.07 -0.55 8.46 8.23 2k7sA8 SER 116 HA -0.00 0.13 0.48 -0.75 4.49 4.34 2k7sA8 SER 116 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 2k7sA8 SER 116 HB3 -0.01 -0.19 0.18 -0.04 3.93 3.88 2k7sA8 SER 117 H -0.01 -0.13 0.13 -0.55 8.46 7.89 2k7sA8 SER 117 HA -0.02 0.27 0.90 -0.75 4.49 4.89 2k7sA8 SER 117 HB2 -0.05 -0.12 0.07 -0.04 3.95 3.82 2k7sA8 SER 117 HB3 -0.04 0.07 0.04 -0.04 3.93 3.95 2k7sA8 GLN 118 H -0.02 -0.19 0.15 -0.55 8.47 7.87 2k7sA8 GLN 118 HA -0.03 0.34 0.48 -0.75 4.36 4.40 2k7sA8 GLN 118 HB2 -0.00 -0.15 0.20 -0.04 2.15 2.16 2k7sA8 GLN 118 HB3 -0.03 0.22 0.22 -0.04 2.02 2.39 2k7sA8 GLN 118 HG2 0.02 -0.01 -0.22 -0.04 2.40 2.15 2k7sA8 GLN 118 HG3 0.03 0.00 -0.01 -0.04 2.39 2.37 2k7sA8 GLN 118 HE21 0.01 0.01 0.10 -0.04 6.97 7.04 2k7sA8 GLN 118 HE22 0.02 0.10 0.07 -0.04 7.69 7.84 2k7sA8 GLU 119 H 0.00 0.04 0.00 -0.55 8.60 8.10 2k7sA8 GLU 119 HA 0.01 0.05 0.06 -0.75 4.29 3.65 2k7sA8 GLU 119 HB2 0.02 0.08 -0.06 -0.04 2.09 2.09 2k7sA8 GLU 119 HB3 0.03 -0.05 -0.18 -0.04 1.99 1.75 2k7sA8 GLU 119 HG2 0.02 -0.18 -0.70 -0.04 2.34 1.45 2k7sA8 GLU 119 HG3 0.01 0.21 -0.21 -0.04 2.34 2.31