============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 8 1.000 5.409 -1.394 -13.595 -99.200 -91.000 TRP 28 1.040 -15.647 5.778 -3.464 -99.200 -91.000 TRP6 28 1.020 -13.295 5.384 -3.213 -99.200 -91.000 PHE 37 1.000 -20.544 -0.254 3.340 -99.200 -91.000 PHE 49 1.000 -13.341 -3.263 26.340 -99.200 -91.000 TYR 53 0.840 -6.833 -14.975 13.411 -99.200 -91.000 HIS 54 0.900 -0.413 -11.153 14.526 -99.200 -91.000 HIS 57 0.900 0.468 -18.058 5.176 -99.200 -91.000 TYR 62 0.840 0.895 -4.471 2.391 -99.200 -91.000 PHE 72 1.000 5.257 -0.525 -0.603 -99.200 -91.000 PHE 78 1.000 8.525 -13.010 7.481 -99.200 -91.000 TRP 84 1.040 6.923 -2.038 12.245 -99.200 -91.000 TRP6 84 1.020 7.487 0.288 12.405 -99.200 -91.000 PHE 87 1.000 5.305 -2.006 3.000 -99.200 -91.000 TYR 88 0.840 12.592 -5.594 3.940 -99.200 -91.000 HIS 94 0.900 2.921 -0.314 -9.087 -99.200 -91.000 HIS 119 0.900 -1.187 9.130 8.234 -99.200 -91.000 HIS 122 0.900 8.115 8.772 7.687 -99.200 -91.000 PHE 124 1.000 11.910 5.772 9.639 -99.200 -91.000 TYR 135 0.840 10.499 2.352 0.798 -99.200 -91.000 PHE 144 1.000 -0.356 -8.230 3.981 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k8dA16 MET 4 HA 0.00 -0.09 0.17 -0.75 4.52 3.85 2k8dA16 MET 4 HB2 0.01 -0.14 0.17 -0.04 2.15 2.15 2k8dA16 MET 4 HB3 -0.00 -0.04 0.09 -0.04 2.03 2.04 2k8dA16 MET 4 HG2 -0.00 -0.03 0.02 -0.04 2.63 2.58 2k8dA16 MET 4 HG3 0.01 0.28 -0.09 -0.04 2.56 2.73 2k8dA16 MET 4 HE3 -0.03 0.00 0.01 -0.04 2.10 2.04 2k8dA16 LYS 5 H 0.01 0.04 0.13 -0.55 8.42 8.05 2k8dA16 LYS 5 HA 0.01 0.04 0.47 -0.75 4.32 4.08 2k8dA16 LYS 5 HB2 0.02 0.10 0.07 -0.04 1.87 2.01 2k8dA16 LYS 5 HB3 0.01 -0.07 0.09 -0.04 1.79 1.78 2k8dA16 LYS 5 HG2 0.01 -0.01 0.10 -0.04 1.46 1.53 2k8dA16 LYS 5 HG3 0.02 -0.00 0.03 -0.04 1.46 1.47 2k8dA16 LYS 5 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 2k8dA16 LYS 5 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 2k8dA16 LYS 5 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2k8dA16 LYS 5 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2k8dA16 ASP 6 H 0.01 0.08 0.14 -0.55 8.40 8.09 2k8dA16 ASP 6 HA 0.02 0.22 0.38 -0.75 4.63 4.49 2k8dA16 ASP 6 HB2 0.01 -0.01 0.15 -0.04 2.71 2.83 2k8dA16 ASP 6 HB3 0.01 -0.03 0.14 -0.04 2.70 2.78 2k8dA16 ARG 7 H 0.02 0.55 -0.95 -0.55 8.46 7.52 2k8dA16 ARG 7 HA 0.02 0.01 0.78 -0.75 4.34 4.40 2k8dA16 ARG 7 HB2 0.02 -0.08 -0.17 -0.04 1.90 1.63 2k8dA16 ARG 7 HB3 0.02 0.14 -0.18 -0.04 1.80 1.74 2k8dA16 ARG 7 HG2 0.01 0.11 -0.49 -0.04 1.67 1.27 2k8dA16 ARG 7 HG3 0.01 -0.08 -0.24 -0.04 1.67 1.31 2k8dA16 ARG 7 HD2 0.01 0.08 -0.34 -0.04 3.22 2.93 2k8dA16 ARG 7 HD3 0.01 -0.03 -0.13 -0.04 3.22 3.03 2k8dA16 ILE 8 H 0.03 0.84 0.05 -0.55 8.25 8.63 2k8dA16 ILE 8 HA 0.04 0.26 0.73 -0.75 4.18 4.46 2k8dA16 ILE 8 HB 0.04 -0.08 -0.13 -0.04 1.89 1.68 2k8dA16 ILE 8 HG12 0.02 0.02 -0.56 -0.04 1.49 0.94 2k8dA16 ILE 8 HG13 0.03 -0.08 -0.11 -0.04 1.21 1.02 2k8dA16 ILE 8 HG23 0.02 0.00 -0.33 -0.04 0.93 0.58 2k8dA16 ILE 8 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.71 2k8dA16 PRO 9 HA 0.11 0.08 0.37 -0.51 4.44 4.49 2k8dA16 PRO 9 HB2 0.42 -0.04 -0.08 -0.04 2.28 2.53 2k8dA16 PRO 9 HB3 0.15 0.03 -0.03 -0.04 2.02 2.12 2k8dA16 PRO 9 HG2 0.20 0.00 0.15 -0.04 2.03 2.34 2k8dA16 PRO 9 HG3 0.15 0.05 0.08 -0.04 2.03 2.27 2k8dA16 PRO 9 HD2 0.07 0.23 0.22 -0.04 3.68 4.15 2k8dA16 PRO 9 HD3 0.07 0.18 0.08 -0.04 3.65 3.94 2k8dA16 ILE 10 H 0.11 0.87 0.24 -0.55 8.25 8.92 2k8dA16 ILE 10 HA 0.36 0.06 0.67 -0.75 4.18 4.52 2k8dA16 ILE 10 HB 0.07 0.07 0.30 -0.04 1.89 2.29 2k8dA16 ILE 10 HG12 0.12 -0.13 0.07 -0.04 1.49 1.51 2k8dA16 ILE 10 HG13 0.11 0.08 -0.16 -0.04 1.21 1.21 2k8dA16 ILE 10 HG23 0.09 0.03 -0.01 -0.04 0.93 1.00 2k8dA16 ILE 10 HD13 0.04 0.03 0.06 -0.04 0.88 0.97 2k8dA16 PHE 11 H -0.39 0.23 0.07 -0.55 8.34 7.71 2k8dA16 PHE 11 HA -0.19 0.27 0.78 -0.75 4.62 4.73 2k8dA16 PHE 11 HB2 -1.04 -0.08 0.15 -0.04 3.15 2.14 2k8dA16 PHE 11 HB3 -0.32 -0.03 0.01 -0.04 3.06 2.68 2k8dA16 PHE 11 HD2 -0.11 0.01 -0.17 -0.04 7.28 6.97 2k8dA16 PHE 11 HE2 -0.02 0.03 -0.06 -0.04 7.38 7.29 2k8dA16 PHE 11 HZ -0.02 0.03 -0.05 -0.04 7.32 7.24 2k8dA16 SER 12 H -0.06 0.36 -0.08 -0.55 8.46 8.14 2k8dA16 SER 12 HA -0.01 0.10 0.61 -0.75 4.49 4.44 2k8dA16 SER 12 HB2 -0.04 -0.01 0.07 -0.04 3.95 3.93 2k8dA16 SER 12 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.96 2k8dA16 VAL 13 H -0.03 0.60 -0.24 -0.55 8.24 8.02 2k8dA16 VAL 13 HA -0.01 0.08 0.26 -0.75 4.13 3.71 2k8dA16 VAL 13 HB 0.02 0.06 0.08 -0.04 2.12 2.24 2k8dA16 VAL 13 HG13 -0.01 0.01 0.03 -0.04 0.97 0.96 2k8dA16 VAL 13 HG23 0.06 0.04 0.05 -0.04 0.95 1.05 2k8dA16 ALA 14 H 0.01 0.11 -0.11 -0.55 8.40 7.86 2k8dA16 ALA 14 HA 0.01 0.09 0.37 -0.75 4.34 4.06 2k8dA16 ALA 14 HB3 0.03 0.05 0.10 -0.04 1.41 1.55 2k8dA16 LYS 15 H -0.01 0.34 -0.65 -0.55 8.42 7.54 2k8dA16 LYS 15 HA -0.00 0.15 0.66 -0.75 4.32 4.37 2k8dA16 LYS 15 HB2 0.00 -0.09 -0.21 -0.04 1.87 1.53 2k8dA16 LYS 15 HB3 -0.01 0.01 -0.04 -0.04 1.79 1.71 2k8dA16 LYS 15 HG2 -0.01 0.06 0.06 -0.04 1.46 1.53 2k8dA16 LYS 15 HG3 -0.00 0.03 0.04 -0.04 1.46 1.48 2k8dA16 LYS 15 HD2 -0.01 -0.00 -0.07 -0.04 1.69 1.57 2k8dA16 LYS 15 HD3 -0.00 0.05 -0.05 -0.04 1.68 1.63 2k8dA16 LYS 15 HE2 0.01 0.07 -0.09 -0.04 2.99 2.94 2k8dA16 LYS 15 HE3 0.01 -0.03 -0.17 -0.04 2.99 2.75 2k8dA16 ASN 16 H -0.02 0.39 -0.15 -0.55 8.53 8.20 2k8dA16 ASN 16 HA -0.05 -0.03 0.34 -0.75 4.76 4.27 2k8dA16 ASN 16 HB2 -0.02 0.03 0.08 -0.04 2.88 2.93 2k8dA16 ASN 16 HB3 -0.03 0.03 0.14 -0.04 2.79 2.89 2k8dA16 ASN 16 HD21 -0.02 0.03 0.05 -0.04 7.03 7.05 2k8dA16 ASN 16 HD22 -0.04 -0.03 -0.03 -0.04 7.74 7.60 2k8dA16 ARG 17 H -0.08 0.41 -0.16 -0.55 8.46 8.07 2k8dA16 ARG 17 HA -0.13 0.21 0.62 -0.75 4.34 4.30 2k8dA16 ARG 17 HB2 -0.07 -0.10 -0.09 -0.04 1.90 1.60 2k8dA16 ARG 17 HB3 -0.07 0.00 0.05 -0.04 1.80 1.74 2k8dA16 ARG 17 HG2 -0.05 0.33 -0.58 -0.04 1.67 1.33 2k8dA16 ARG 17 HG3 -0.04 -0.11 -0.26 -0.04 1.67 1.22 2k8dA16 ARG 17 HD2 -0.02 -0.03 -0.07 -0.04 3.22 3.05 2k8dA16 ARG 17 HD3 -0.03 -0.06 -0.07 -0.04 3.22 3.02 2k8dA16 VAL 18 H -0.16 0.27 -0.05 -0.55 8.24 7.75 2k8dA16 VAL 18 HA -0.28 0.14 0.58 -0.75 4.13 3.82 2k8dA16 VAL 18 HB -0.35 0.02 0.04 -0.04 2.12 1.79 2k8dA16 VAL 18 HG13 -0.29 -0.01 -0.27 -0.04 0.97 0.36 2k8dA16 VAL 18 HG23 -1.24 0.01 -0.30 -0.04 0.95 -0.62 2k8dA16 GLU 19 H -0.04 0.74 0.11 -0.55 8.60 8.86 2k8dA16 GLU 19 HA -0.03 0.15 0.76 -0.75 4.29 4.41 2k8dA16 GLU 19 HB2 0.01 -0.03 0.22 -0.04 2.09 2.26 2k8dA16 GLU 19 HB3 -0.01 0.06 0.02 -0.04 1.99 2.02 2k8dA16 GLU 19 HG2 -0.02 -0.00 0.02 -0.04 2.34 2.30 2k8dA16 GLU 19 HG3 -0.01 0.04 0.00 -0.04 2.34 2.33 2k8dA16 MET 20 H -0.02 0.25 0.04 -0.55 8.47 8.20 2k8dA16 MET 20 HA 0.04 0.14 0.70 -0.75 4.52 4.65 2k8dA16 MET 20 HB2 0.01 -0.01 0.01 -0.04 2.15 2.11 2k8dA16 MET 20 HB3 0.01 0.00 0.11 -0.04 2.03 2.11 2k8dA16 MET 20 HG2 0.03 0.11 -0.34 -0.04 2.63 2.39 2k8dA16 MET 20 HG3 0.05 -0.03 -0.27 -0.04 2.56 2.27 2k8dA16 MET 20 HE3 0.04 0.02 -0.18 -0.04 2.10 1.94 2k8dA16 VAL 21 H 0.03 0.56 0.22 -0.55 8.24 8.51 2k8dA16 VAL 21 HA 0.00 0.10 0.61 -0.75 4.13 4.09 2k8dA16 VAL 21 HB 0.02 0.05 0.10 -0.04 2.12 2.26 2k8dA16 VAL 21 HG13 -0.01 0.05 0.06 -0.04 0.97 1.03 2k8dA16 VAL 21 HG23 0.01 0.01 -0.06 -0.04 0.95 0.87 2k8dA16 GLU 22 H -0.00 0.11 0.13 -0.55 8.60 8.29 2k8dA16 GLU 22 HA 0.01 0.10 0.80 -0.75 4.29 4.45 2k8dA16 GLU 22 HB2 -0.00 0.05 0.08 -0.04 2.09 2.17 2k8dA16 GLU 22 HB3 0.00 0.08 0.17 -0.04 1.99 2.20 2k8dA16 GLU 22 HG2 0.00 -0.00 -0.17 -0.04 2.34 2.12 2k8dA16 GLU 22 HG3 -0.00 -0.04 0.05 -0.04 2.34 2.31 2k8dA16 ARG 23 H 0.02 0.57 0.27 -0.55 8.46 8.77 2k8dA16 ARG 23 HA 0.03 -0.04 0.38 -0.75 4.34 3.95 2k8dA16 ARG 23 HB2 0.02 0.04 0.05 -0.04 1.90 1.98 2k8dA16 ARG 23 HB3 0.04 0.09 -0.06 -0.04 1.80 1.82 2k8dA16 ARG 23 HG2 0.03 -0.05 -0.10 -0.04 1.67 1.51 2k8dA16 ARG 23 HG3 0.02 -0.04 -0.50 -0.04 1.67 1.11 2k8dA16 ARG 23 HD2 0.02 -0.08 -0.01 -0.04 3.22 3.11 2k8dA16 ARG 23 HD3 0.03 -0.02 -0.02 -0.04 3.22 3.17 2k8dA16 ILE 24 H 0.05 0.04 0.09 -0.55 8.25 7.88 2k8dA16 ILE 24 HA -0.01 0.09 0.52 -0.75 4.18 4.03 2k8dA16 ILE 24 HB 0.07 -0.05 0.11 -0.04 1.89 1.97 2k8dA16 ILE 24 HG12 -0.19 0.01 0.00 -0.04 1.49 1.27 2k8dA16 ILE 24 HG13 -0.14 -0.07 -0.09 -0.04 1.21 0.88 2k8dA16 ILE 24 HG23 0.32 0.00 -0.09 -0.04 0.93 1.12 2k8dA16 ILE 24 HD13 -0.22 0.02 0.00 -0.04 0.88 0.64 2k8dA16 GLU 25 H 0.01 0.31 0.07 -0.55 8.60 8.44 2k8dA16 GLU 25 HA 0.13 0.02 0.30 -0.75 4.29 3.99 2k8dA16 GLU 25 HB2 0.03 0.02 0.06 -0.04 2.09 2.16 2k8dA16 GLU 25 HB3 0.05 -0.03 0.02 -0.04 1.99 1.99 2k8dA16 GLU 25 HG2 0.05 0.12 -0.14 -0.04 2.34 2.33 2k8dA16 GLU 25 HG3 0.04 -0.05 -0.00 -0.04 2.34 2.29 2k8dA16 LEU 26 H 0.20 0.28 0.13 -0.55 8.37 8.43 2k8dA16 LEU 26 HA 0.02 0.16 0.63 -0.75 4.35 4.41 2k8dA16 LEU 26 HB2 0.23 0.01 -0.10 -0.04 1.64 1.74 2k8dA16 LEU 26 HB3 -0.03 -0.05 0.11 -0.04 1.64 1.63 2k8dA16 LEU 26 HG -0.20 -0.05 -0.46 -0.04 1.64 0.88 2k8dA16 LEU 26 HD13 -1.12 -0.00 -0.14 -0.04 0.93 -0.37 2k8dA16 LEU 26 HD23 -0.17 0.03 0.07 -0.04 0.89 0.77 2k8dA16 SER 27 H 0.08 0.16 0.19 -0.55 8.46 8.34 2k8dA16 SER 27 HA 0.11 0.22 0.82 -0.75 4.49 4.89 2k8dA16 SER 27 HB2 0.06 -0.04 0.08 -0.04 3.95 4.00 2k8dA16 SER 27 HB3 0.06 -0.00 0.12 -0.04 3.93 4.06 2k8dA16 ASP 28 H 0.10 0.24 0.12 -0.55 8.40 8.31 2k8dA16 ASP 28 HA 0.16 0.11 0.22 -0.75 4.63 4.37 2k8dA16 ASP 28 HB2 0.05 -0.02 0.09 -0.04 2.71 2.79 2k8dA16 ASP 28 HB3 0.02 0.08 0.04 -0.04 2.70 2.80 2k8dA16 ASP 29 H 0.08 0.07 -0.26 -0.55 8.40 7.74 2k8dA16 ASP 29 HA 0.04 0.14 0.30 -0.75 4.63 4.35 2k8dA16 ASP 29 HB2 0.03 -0.04 0.03 -0.04 2.71 2.68 2k8dA16 ASP 29 HB3 0.01 0.05 -0.03 -0.04 2.70 2.69 2k8dA16 GLU 30 H 0.13 0.44 -0.37 -0.55 8.60 8.26 2k8dA16 GLU 30 HA -0.04 0.07 0.39 -0.75 4.29 3.96 2k8dA16 GLU 30 HB2 -0.04 0.15 0.16 -0.04 2.09 2.32 2k8dA16 GLU 30 HB3 -0.17 0.03 0.03 -0.04 1.99 1.85 2k8dA16 GLU 30 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 2k8dA16 GLU 30 HG3 -0.00 -0.31 0.18 -0.04 2.34 2.17 2k8dA16 TRP 31 H 0.32 0.27 -0.15 -0.55 7.97 7.87 2k8dA16 TRP 31 HA -0.01 0.02 0.14 -0.75 4.62 4.01 2k8dA16 TRP 31 HB2 0.01 0.19 0.05 -0.04 3.23 3.44 2k8dA16 TRP 31 HB3 0.03 0.01 0.11 -0.04 3.23 3.34 2k8dA16 TRP 31 HD1 0.00 0.10 -0.12 -0.04 7.22 7.17 2k8dA16 TRP 31 HE1 0.01 -0.05 -0.20 -0.04 10.20 9.92 2k8dA16 TRP 31 HE3 0.04 -0.01 -0.04 -0.04 7.59 7.54 2k8dA16 TRP 31 HZ2 0.02 -0.03 -0.10 -0.04 7.44 7.29 2k8dA16 TRP 31 HZ3 0.03 0.02 -0.11 -0.04 7.13 7.03 2k8dA16 TRP 31 HH2 0.02 0.12 0.07 -0.04 7.19 7.36 2k8dA16 ARG 32 H -0.04 0.17 -0.89 -0.55 8.46 7.15 2k8dA16 ARG 32 HA -0.21 0.11 0.69 -0.75 4.34 4.18 2k8dA16 ARG 32 HB2 -1.49 -0.01 0.10 -0.04 1.90 0.46 2k8dA16 ARG 32 HB3 -0.73 0.04 -0.11 -0.04 1.80 0.96 2k8dA16 ARG 32 HG2 -0.20 0.13 -0.05 -0.04 1.67 1.50 2k8dA16 ARG 32 HG3 -0.39 -0.04 -0.07 -0.04 1.67 1.13 2k8dA16 ARG 32 HD2 -0.11 -0.00 -0.13 -0.04 3.22 2.94 2k8dA16 ARG 32 HD3 -0.02 -0.01 -0.14 -0.04 3.22 3.00 2k8dA16 GLU 33 H -0.10 0.35 0.28 -0.55 8.60 8.59 2k8dA16 GLU 33 HA -0.08 0.21 0.90 -0.75 4.29 4.56 2k8dA16 GLU 33 HB2 -0.06 -0.00 0.13 -0.04 2.09 2.11 2k8dA16 GLU 33 HB3 -0.10 0.02 -0.06 -0.04 1.99 1.81 2k8dA16 GLU 33 HG2 -0.07 0.14 0.18 -0.04 2.34 2.55 2k8dA16 GLU 33 HG3 -0.06 -0.02 0.03 -0.04 2.34 2.25 2k8dA16 ILE 34 H -0.09 0.40 0.29 -0.55 8.25 8.29 2k8dA16 ILE 34 HA -0.06 0.22 0.85 -0.75 4.18 4.43 2k8dA16 ILE 34 HB -0.10 0.01 0.13 -0.04 1.89 1.89 2k8dA16 ILE 34 HG12 -0.15 -0.11 0.01 -0.04 1.49 1.20 2k8dA16 ILE 34 HG13 -0.20 0.04 -0.22 -0.04 1.21 0.79 2k8dA16 ILE 34 HG23 -0.07 -0.00 -0.05 -0.04 0.93 0.76 2k8dA16 ILE 34 HD13 -0.25 -0.01 -0.11 -0.04 0.88 0.48 2k8dA16 LEU 35 H -0.07 0.01 -0.22 -0.55 8.37 7.55 2k8dA16 LEU 35 HA -0.10 0.15 0.43 -0.75 4.35 4.08 2k8dA16 LEU 35 HB2 -0.02 -0.10 -0.23 -0.04 1.64 1.25 2k8dA16 LEU 35 HB3 0.06 0.13 -0.18 -0.04 1.64 1.61 2k8dA16 LEU 35 HG -0.30 -0.02 -0.14 -0.04 1.64 1.14 2k8dA16 LEU 35 HD13 0.33 -0.01 -0.05 -0.04 0.93 1.17 2k8dA16 LEU 35 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 2k8dA16 ASP 36 H 0.01 0.12 0.08 -0.55 8.40 8.06 2k8dA16 ASP 36 HA 0.02 0.18 0.56 -0.75 4.63 4.64 2k8dA16 ASP 36 HB2 0.06 -0.04 0.15 -0.04 2.71 2.84 2k8dA16 ASP 36 HB3 0.05 -0.07 0.03 -0.04 2.70 2.67 2k8dA16 PRO 37 HA 0.11 0.16 0.16 -0.51 4.44 4.37 2k8dA16 PRO 37 HB2 0.07 0.03 0.03 -0.04 2.28 2.37 2k8dA16 PRO 37 HB3 0.06 0.11 0.09 -0.04 2.02 2.23 2k8dA16 PRO 37 HG2 0.04 -0.00 0.07 -0.04 2.03 2.09 2k8dA16 PRO 37 HG3 0.03 0.08 0.08 -0.04 2.03 2.18 2k8dA16 PRO 37 HD2 0.04 0.04 0.22 -0.04 3.68 3.94 2k8dA16 PRO 37 HD3 0.03 0.27 0.24 -0.04 3.65 4.14 2k8dA16 GLU 38 H 0.07 0.10 -0.33 -0.55 8.60 7.89 2k8dA16 GLU 38 HA 0.05 0.14 0.64 -0.75 4.29 4.37 2k8dA16 GLU 38 HB2 0.04 0.05 0.07 -0.04 2.09 2.20 2k8dA16 GLU 38 HB3 0.05 -0.00 0.03 -0.04 1.99 2.04 2k8dA16 GLU 38 HG2 0.05 0.03 -0.13 -0.04 2.34 2.24 2k8dA16 GLU 38 HG3 0.03 -0.08 0.08 -0.04 2.34 2.33 2k8dA16 ALA 39 H 0.11 0.36 -0.31 -0.55 8.40 8.01 2k8dA16 ALA 39 HA 0.12 0.02 0.17 -0.75 4.34 3.89 2k8dA16 ALA 39 HB3 0.17 0.03 0.07 -0.04 1.41 1.64 2k8dA16 PHE 40 H 0.26 0.23 -0.32 -0.55 8.34 7.96 2k8dA16 PHE 40 HA 0.10 0.12 0.38 -0.75 4.62 4.46 2k8dA16 PHE 40 HB2 0.07 0.05 0.15 -0.04 3.15 3.39 2k8dA16 PHE 40 HB3 0.05 0.11 0.09 -0.04 3.06 3.27 2k8dA16 PHE 40 HD2 0.05 0.03 0.04 -0.04 7.28 7.36 2k8dA16 PHE 40 HE2 0.03 -0.02 -0.02 -0.04 7.38 7.33 2k8dA16 PHE 40 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.25 2k8dA16 ARG 41 H 0.04 0.25 -0.23 -0.55 8.46 7.96 2k8dA16 ARG 41 HA -0.28 0.09 0.61 -0.75 4.34 4.00 2k8dA16 ARG 41 HB2 -0.09 -0.04 0.05 -0.04 1.90 1.77 2k8dA16 ARG 41 HB3 -0.14 0.02 0.11 -0.04 1.80 1.75 2k8dA16 ARG 41 HG2 0.01 0.05 0.24 -0.04 1.67 1.93 2k8dA16 ARG 41 HG3 -0.01 0.00 0.03 -0.04 1.67 1.65 2k8dA16 ARG 41 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 2k8dA16 ARG 41 HD3 -0.01 0.02 0.03 -0.04 3.22 3.21 2k8dA16 VAL 42 H 0.03 0.78 -0.04 -0.55 8.24 8.46 2k8dA16 VAL 42 HA 0.01 -0.17 0.27 -0.75 4.13 3.48 2k8dA16 VAL 42 HB 0.06 0.09 -0.03 -0.04 2.12 2.20 2k8dA16 VAL 42 HG13 0.05 -0.01 -0.08 -0.04 0.97 0.89 2k8dA16 VAL 42 HG23 0.03 -0.01 -0.02 -0.04 0.95 0.90 2k8dA16 ALA 43 H 0.06 0.60 -0.38 -0.55 8.40 8.14 2k8dA16 ALA 43 HA 0.02 -0.03 0.43 -0.75 4.34 4.01 2k8dA16 ALA 43 HB3 0.07 0.05 0.08 -0.04 1.41 1.57 2k8dA16 ARG 44 H -0.04 0.60 -0.17 -0.55 8.46 8.30 2k8dA16 ARG 44 HA -0.03 0.13 0.80 -0.75 4.34 4.48 2k8dA16 ARG 44 HB2 -0.05 -0.04 0.10 -0.04 1.90 1.87 2k8dA16 ARG 44 HB3 -0.08 -0.00 0.09 -0.04 1.80 1.77 2k8dA16 ARG 44 HG2 -0.15 -0.02 0.12 -0.04 1.67 1.58 2k8dA16 ARG 44 HG3 -0.07 0.02 0.08 -0.04 1.67 1.66 2k8dA16 ARG 44 HD2 -0.06 -0.02 -0.01 -0.04 3.22 3.08 2k8dA16 ARG 44 HD3 -0.08 -0.04 -0.02 -0.04 3.22 3.05 2k8dA16 LYS 45 H -0.03 0.40 0.02 -0.55 8.42 8.25 2k8dA16 LYS 45 HA -0.01 0.21 0.51 -0.75 4.32 4.27 2k8dA16 LYS 45 HB2 -0.01 -0.03 -0.15 -0.04 1.87 1.64 2k8dA16 LYS 45 HB3 -0.02 0.04 -0.06 -0.04 1.79 1.70 2k8dA16 LYS 45 HG2 -0.03 0.23 -0.35 -0.04 1.46 1.27 2k8dA16 LYS 45 HG3 -0.00 -0.21 -0.26 -0.04 1.46 0.95 2k8dA16 LYS 45 HD2 -0.00 0.03 -0.22 -0.04 1.69 1.46 2k8dA16 LYS 45 HD3 -0.00 -0.15 -0.15 -0.04 1.68 1.33 2k8dA16 LYS 45 HE2 -0.03 0.03 -0.06 -0.04 2.99 2.89 2k8dA16 LYS 45 HE3 -0.04 -0.01 -0.12 -0.04 2.99 2.78 2k8dA16 ALA 46 H -0.01 0.25 -0.47 -0.55 8.40 7.64 2k8dA16 ALA 46 HA 0.00 0.06 0.28 -0.75 4.34 3.93 2k8dA16 ALA 46 HB3 -0.01 0.02 0.02 -0.04 1.41 1.39 2k8dA16 GLY 47 H 0.01 0.00 -0.63 -0.55 8.43 7.27 2k8dA16 GLY 47 HA2 0.03 -0.06 0.31 -0.51 4.01 3.77 2k8dA16 GLY 47 HA3 0.03 0.18 0.77 -0.51 4.01 4.48 2k8dA16 THR 48 H 0.01 0.66 -0.16 -0.55 8.28 8.23 2k8dA16 THR 48 HA 0.01 -0.06 0.54 -0.75 4.39 4.13 2k8dA16 THR 48 HB 0.02 -0.03 -0.07 -0.04 4.32 4.20 2k8dA16 THR 48 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 2k8dA16 GLU 49 H 0.01 0.02 0.06 -0.55 8.60 8.15 2k8dA16 GLU 49 HA 0.01 0.09 0.55 -0.75 4.29 4.19 2k8dA16 GLU 49 HB2 0.02 -0.06 -0.05 -0.04 2.09 1.96 2k8dA16 GLU 49 HB3 0.02 0.12 -0.05 -0.04 1.99 2.04 2k8dA16 GLU 49 HG2 -0.00 -0.08 0.04 -0.04 2.34 2.25 2k8dA16 GLU 49 HG3 -0.00 -0.01 -0.01 -0.04 2.34 2.27 2k8dA16 PRO 50 HA 0.02 0.12 0.50 -0.51 4.44 4.58 2k8dA16 PRO 50 HB2 0.06 0.07 0.03 -0.04 2.28 2.40 2k8dA16 PRO 50 HB3 0.03 0.01 0.12 -0.04 2.02 2.14 2k8dA16 PRO 50 HG2 0.06 -0.02 0.12 -0.04 2.03 2.15 2k8dA16 PRO 50 HG3 0.04 0.02 0.10 -0.04 2.03 2.14 2k8dA16 PRO 50 HD2 0.02 0.01 0.22 -0.04 3.68 3.89 2k8dA16 PRO 50 HD3 0.02 0.18 0.22 -0.04 3.65 4.03 2k8dA16 PRO 51 HA 0.07 0.01 0.41 -0.51 4.44 4.42 2k8dA16 PRO 51 HB2 0.03 0.08 -0.02 -0.04 2.28 2.33 2k8dA16 PRO 51 HB3 0.04 0.01 0.05 -0.04 2.02 2.08 2k8dA16 PRO 51 HG2 -0.01 0.01 0.04 -0.04 2.03 2.04 2k8dA16 PRO 51 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 2k8dA16 PRO 51 HD2 0.01 0.04 0.24 -0.04 3.68 3.93 2k8dA16 PRO 51 HD3 0.02 0.28 0.24 -0.04 3.65 4.16 2k8dA16 PHE 52 H 0.14 0.02 0.05 -0.55 8.34 8.01 2k8dA16 PHE 52 HA 0.00 0.17 0.68 -0.75 4.62 4.71 2k8dA16 PHE 52 HB2 0.00 0.11 -0.25 -0.04 3.15 2.98 2k8dA16 PHE 52 HB3 0.00 -0.09 0.07 -0.04 3.06 3.00 2k8dA16 PHE 52 HD2 0.00 0.02 -0.12 -0.04 7.28 7.14 2k8dA16 PHE 52 HE2 -0.00 -0.02 -0.01 -0.04 7.38 7.31 2k8dA16 PHE 52 HZ -0.00 -0.02 0.00 -0.04 7.32 7.26 2k8dA16 THR 53 H 0.19 0.14 0.08 -0.55 8.28 8.15 2k8dA16 THR 53 HA 0.13 0.20 0.81 -0.75 4.39 4.78 2k8dA16 THR 53 HB 0.07 0.02 0.14 -0.04 4.32 4.51 2k8dA16 THR 53 HG23 0.13 0.01 -0.09 -0.04 1.22 1.24 2k8dA16 GLY 54 H 0.06 0.35 -0.06 -0.55 8.43 8.23 2k8dA16 GLY 54 HA2 0.05 0.03 0.27 -0.51 4.01 3.84 2k8dA16 GLY 54 HA3 0.05 0.12 0.64 -0.51 4.01 4.31 2k8dA16 LYS 55 H 0.07 0.35 0.23 -0.55 8.42 8.51 2k8dA16 LYS 55 HA 0.07 0.12 0.47 -0.75 4.32 4.23 2k8dA16 LYS 55 HB2 0.04 0.06 -0.08 -0.04 1.87 1.85 2k8dA16 LYS 55 HB3 0.05 -0.04 -0.03 -0.04 1.79 1.74 2k8dA16 LYS 55 HG2 0.06 0.11 0.04 -0.04 1.46 1.63 2k8dA16 LYS 55 HG3 0.06 0.03 0.16 -0.04 1.46 1.66 2k8dA16 LYS 55 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 2k8dA16 LYS 55 HD3 0.02 -0.05 -0.05 -0.04 1.68 1.56 2k8dA16 LYS 55 HE2 0.04 0.01 0.04 -0.04 2.99 3.04 2k8dA16 LYS 55 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.89 2k8dA16 TYR 56 H 0.13 0.39 0.24 -0.55 8.29 8.49 2k8dA16 TYR 56 HA 0.03 0.11 0.38 -0.75 4.56 4.33 2k8dA16 TYR 56 HB2 0.01 0.07 0.01 -0.04 3.06 3.10 2k8dA16 TYR 56 HB3 -0.01 -0.00 -0.01 -0.04 2.98 2.92 2k8dA16 TYR 56 HD2 -0.02 0.02 0.03 -0.04 7.15 7.14 2k8dA16 TYR 56 HE2 -0.03 -0.03 -0.02 -0.04 6.85 6.72 2k8dA16 HIS 57 H -1.51 0.33 0.23 -0.55 8.41 6.92 2k8dA16 HIS 57 HA -0.29 0.06 0.13 -0.75 4.63 3.78 2k8dA16 HIS 57 HB2 -0.17 0.07 0.10 -0.04 3.26 3.22 2k8dA16 HIS 57 HB3 -0.23 -0.02 -0.07 -0.04 3.20 2.84 2k8dA16 HIS 57 HD2 -0.06 0.04 0.15 -0.04 6.97 7.05 2k8dA16 HIS 57 HE1 -0.05 0.02 0.03 -0.04 7.75 7.71 2k8dA16 ASP 58 H -0.37 0.29 0.19 -0.55 8.40 7.97 2k8dA16 ASP 58 HA -0.15 0.16 0.72 -0.75 4.63 4.60 2k8dA16 ASP 58 HB2 -0.17 0.03 -0.00 -0.04 2.71 2.54 2k8dA16 ASP 58 HB3 -0.12 -0.05 0.04 -0.04 2.70 2.53 2k8dA16 LEU 59 H 0.02 0.20 0.04 -0.55 8.37 8.08 2k8dA16 LEU 59 HA 0.07 0.12 0.45 -0.75 4.35 4.23 2k8dA16 LEU 59 HB2 0.05 0.11 -0.12 -0.04 1.64 1.64 2k8dA16 LEU 59 HB3 0.09 -0.04 0.08 -0.04 1.64 1.72 2k8dA16 LEU 59 HG 0.01 0.06 0.07 -0.04 1.64 1.73 2k8dA16 LEU 59 HD13 -0.01 -0.00 -0.02 -0.04 0.93 0.86 2k8dA16 LEU 59 HD23 0.23 -0.01 -0.20 -0.04 0.89 0.86 2k8dA16 HIS 60 H 0.15 0.44 0.20 -0.55 8.41 8.66 2k8dA16 HIS 60 HA 0.08 0.11 0.41 -0.75 4.63 4.47 2k8dA16 HIS 60 HB2 -0.05 0.02 -0.03 -0.04 3.26 3.16 2k8dA16 HIS 60 HB3 0.01 -0.13 0.08 -0.04 3.20 3.12 2k8dA16 HIS 60 HD2 0.01 -0.06 0.00 -0.04 6.97 6.88 2k8dA16 HIS 60 HE1 0.02 0.01 0.05 -0.04 7.75 7.79 2k8dA16 ASP 61 H 0.01 0.15 0.10 -0.55 8.40 8.11 2k8dA16 ASP 61 HA 0.22 0.31 0.70 -0.75 4.63 5.10 2k8dA16 ASP 61 HB2 -0.32 0.04 0.11 -0.04 2.71 2.51 2k8dA16 ASP 61 HB3 -0.29 0.03 -0.09 -0.04 2.70 2.31 2k8dA16 ASP 62 H 0.15 0.14 -0.07 -0.55 8.40 8.07 2k8dA16 ASP 62 HA 0.09 0.16 0.69 -0.75 4.63 4.81 2k8dA16 ASP 62 HB2 0.04 0.00 -0.04 -0.04 2.71 2.67 2k8dA16 ASP 62 HB3 0.19 0.03 0.03 -0.04 2.70 2.90 2k8dA16 GLY 63 H 0.11 0.03 0.18 -0.55 8.43 8.21 2k8dA16 GLY 63 HA2 0.12 -0.25 0.36 -0.51 4.01 3.73 2k8dA16 GLY 63 HA3 0.19 0.33 0.62 -0.51 4.01 4.64 2k8dA16 ILE 64 H 0.16 0.74 0.21 -0.55 8.25 8.81 2k8dA16 ILE 64 HA 0.21 0.02 0.64 -0.75 4.18 4.30 2k8dA16 ILE 64 HB 0.12 0.16 0.08 -0.04 1.89 2.22 2k8dA16 ILE 64 HG12 0.08 -0.04 -0.33 -0.04 1.49 1.16 2k8dA16 ILE 64 HG13 0.09 0.06 -0.22 -0.04 1.21 1.10 2k8dA16 ILE 64 HG23 0.08 -0.08 -0.03 -0.04 0.93 0.86 2k8dA16 ILE 64 HD13 0.06 -0.02 -0.08 -0.04 0.88 0.80 2k8dA16 TYR 65 H 0.28 0.53 0.20 -0.55 8.29 8.75 2k8dA16 TYR 65 HA -0.17 0.18 0.88 -0.75 4.56 4.69 2k8dA16 TYR 65 HB2 0.04 -0.00 -0.20 -0.04 3.06 2.85 2k8dA16 TYR 65 HB3 -0.03 -0.10 -0.21 -0.04 2.98 2.60 2k8dA16 TYR 65 HD2 -0.12 0.01 -0.08 -0.04 7.15 6.92 2k8dA16 TYR 65 HE2 -0.17 0.00 -0.13 -0.04 6.85 6.51 2k8dA16 ARG 66 H -0.04 0.85 0.17 -0.55 8.46 8.88 2k8dA16 ARG 66 HA 0.08 0.12 0.85 -0.75 4.34 4.63 2k8dA16 ARG 66 HB2 0.05 0.07 -0.25 -0.04 1.90 1.73 2k8dA16 ARG 66 HB3 0.02 -0.01 -0.34 -0.04 1.80 1.42 2k8dA16 ARG 66 HG2 0.04 0.05 -0.13 -0.04 1.67 1.58 2k8dA16 ARG 66 HG3 0.04 -0.14 -0.16 -0.04 1.67 1.38 2k8dA16 ARG 66 HD2 0.05 -0.06 -0.40 -0.04 3.22 2.78 2k8dA16 ARG 66 HD3 0.05 0.07 -0.15 -0.04 3.22 3.15 2k8dA16 CYS 67 H 0.09 0.62 -0.01 -0.55 8.50 8.66 2k8dA16 CYS 67 HA 0.10 0.45 0.70 -0.75 4.58 5.07 2k8dA16 CYS 67 HB2 0.08 0.00 -0.12 -0.04 2.97 2.89 2k8dA16 CYS 67 HB3 0.07 -0.15 0.14 -0.04 2.97 2.99 2k8dA16 ILE 68 H 0.08 0.72 0.10 -0.55 8.25 8.60 2k8dA16 ILE 68 HA 0.07 0.02 0.19 -0.75 4.18 3.71 2k8dA16 ILE 68 HB 0.06 0.09 0.02 -0.04 1.89 2.03 2k8dA16 ILE 68 HG12 0.11 -0.01 0.01 -0.04 1.49 1.55 2k8dA16 ILE 68 HG13 0.07 -0.05 0.04 -0.04 1.21 1.23 2k8dA16 ILE 68 HG23 0.08 0.00 -0.16 -0.04 0.93 0.82 2k8dA16 ILE 68 HD13 0.07 -0.01 -0.14 -0.04 0.88 0.76 2k8dA16 CYS 69 H 0.12 0.07 -0.59 -0.55 8.50 7.56 2k8dA16 CYS 69 HA 0.29 0.16 0.43 -0.75 4.58 4.71 2k8dA16 CYS 69 HB2 0.12 -0.07 -0.03 -0.04 2.97 2.94 2k8dA16 CYS 69 HB3 0.13 0.01 0.02 -0.04 2.97 3.09 2k8dA16 CYS 70 H 0.12 0.22 -0.19 -0.55 8.50 8.11 2k8dA16 CYS 70 HA 0.01 0.12 0.03 -0.75 4.58 3.99 2k8dA16 CYS 70 HB2 0.03 0.03 0.12 -0.04 2.97 3.11 2k8dA16 CYS 70 HB3 0.19 0.12 0.18 -0.04 2.97 3.43 2k8dA16 GLY 71 H 0.05 0.43 0.21 -0.55 8.43 8.58 2k8dA16 GLY 71 HA2 0.02 -0.02 0.21 -0.51 4.01 3.71 2k8dA16 GLY 71 HA3 -0.02 0.17 0.68 -0.51 4.01 4.33 2k8dA16 THR 72 H 0.04 0.01 -0.04 -0.55 8.28 7.75 2k8dA16 THR 72 HA 0.05 0.15 0.62 -0.75 4.39 4.45 2k8dA16 THR 72 HB 0.05 -0.07 0.09 -0.04 4.32 4.35 2k8dA16 THR 72 HG23 0.05 -0.01 -0.13 -0.04 1.22 1.09 2k8dA16 ASP 73 H 0.11 0.26 0.18 -0.55 8.40 8.39 2k8dA16 ASP 73 HA 0.10 0.07 0.83 -0.75 4.63 4.88 2k8dA16 ASP 73 HB2 0.08 -0.08 -0.02 -0.04 2.71 2.64 2k8dA16 ASP 73 HB3 0.08 0.19 0.09 -0.04 2.70 3.03 2k8dA16 LEU 74 H 0.14 0.85 0.16 -0.55 8.37 8.97 2k8dA16 LEU 74 HA 0.17 0.08 0.43 -0.75 4.35 4.27 2k8dA16 LEU 74 HB2 -0.14 -0.21 0.16 -0.04 1.64 1.41 2k8dA16 LEU 74 HB3 0.01 0.10 0.12 -0.04 1.64 1.84 2k8dA16 LEU 74 HG 0.06 -0.03 -0.58 -0.04 1.64 1.05 2k8dA16 LEU 74 HD13 0.18 0.03 -0.35 -0.04 0.93 0.75 2k8dA16 LEU 74 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.70 2k8dA16 PHE 75 H -0.29 0.06 0.13 -0.55 8.34 7.70 2k8dA16 PHE 75 HA -0.27 -0.10 0.39 -0.75 4.62 3.89 2k8dA16 PHE 75 HB2 -0.64 0.01 -0.08 -0.04 3.15 2.40 2k8dA16 PHE 75 HB3 -0.67 0.15 -0.06 -0.04 3.06 2.43 2k8dA16 PHE 75 HD2 -0.78 0.04 -0.04 -0.04 7.28 6.46 2k8dA16 PHE 75 HE2 -0.78 0.10 -0.09 -0.04 7.38 6.58 2k8dA16 PHE 75 HZ -0.54 0.04 -0.15 -0.04 7.32 6.64 2k8dA16 ASP 76 H 0.00 0.01 0.06 -0.55 8.40 7.93 2k8dA16 ASP 76 HA 0.15 0.13 0.65 -0.75 4.63 4.81 2k8dA16 ASP 76 HB2 0.05 -0.01 0.09 -0.04 2.71 2.79 2k8dA16 ASP 76 HB3 0.08 0.07 0.11 -0.04 2.70 2.91 2k8dA16 SER 77 H 0.23 0.57 0.16 -0.55 8.46 8.87 2k8dA16 SER 77 HA 0.41 0.10 0.09 -0.75 4.49 4.33 2k8dA16 SER 77 HB2 0.22 -0.05 -0.34 -0.04 3.95 3.74 2k8dA16 SER 77 HB3 0.33 0.01 -0.21 -0.04 3.93 4.03 2k8dA16 GLU 78 H 0.14 0.03 -0.43 -0.55 8.60 7.80 2k8dA16 GLU 78 HA 0.13 0.13 0.39 -0.75 4.29 4.19 2k8dA16 GLU 78 HB2 0.10 0.02 0.06 -0.04 2.09 2.23 2k8dA16 GLU 78 HB3 0.07 0.03 0.07 -0.04 1.99 2.11 2k8dA16 GLU 78 HG2 0.09 -0.11 -0.09 -0.04 2.34 2.19 2k8dA16 GLU 78 HG3 0.10 0.04 -0.22 -0.04 2.34 2.23 2k8dA16 THR 79 H 0.15 0.56 -0.34 -0.55 8.28 8.09 2k8dA16 THR 79 HA -0.05 0.02 0.52 -0.75 4.39 4.13 2k8dA16 THR 79 HB -0.01 -0.03 0.06 -0.04 4.32 4.31 2k8dA16 THR 79 HG23 0.00 -0.06 -0.27 -0.04 1.22 0.85 2k8dA16 LYS 80 H 0.19 0.53 -0.51 -0.55 8.42 8.08 2k8dA16 LYS 80 HA -0.19 0.18 0.85 -0.75 4.32 4.40 2k8dA16 LYS 80 HB2 0.20 -0.11 -0.25 -0.04 1.87 1.67 2k8dA16 LYS 80 HB3 0.35 0.03 0.11 -0.04 1.79 2.24 2k8dA16 LYS 80 HG2 -0.62 0.26 0.04 -0.04 1.46 1.10 2k8dA16 LYS 80 HG3 -0.22 -0.08 -0.09 -0.04 1.46 1.02 2k8dA16 LYS 80 HD2 0.44 -0.04 -0.02 -0.04 1.69 2.03 2k8dA16 LYS 80 HD3 0.08 -0.09 -0.23 -0.04 1.68 1.40 2k8dA16 LYS 80 HE2 -0.08 0.22 -0.20 -0.04 2.99 2.89 2k8dA16 LYS 80 HE3 0.15 -0.11 -0.12 -0.04 2.99 2.87 2k8dA16 PHE 81 H 0.24 0.16 -0.02 -0.55 8.34 8.16 2k8dA16 PHE 81 HA 0.12 0.21 0.64 -0.75 4.62 4.84 2k8dA16 PHE 81 HB2 0.17 0.10 -0.25 -0.04 3.15 3.12 2k8dA16 PHE 81 HB3 0.19 -0.03 0.08 -0.04 3.06 3.26 2k8dA16 PHE 81 HD2 0.10 0.10 0.10 -0.04 7.28 7.53 2k8dA16 PHE 81 HE2 0.05 -0.00 -0.13 -0.04 7.38 7.25 2k8dA16 PHE 81 HZ 0.03 -0.03 -0.08 -0.04 7.32 7.20 2k8dA16 ASP 82 H 0.04 0.24 -0.03 -0.55 8.40 8.10 2k8dA16 ASP 82 HA 0.14 0.07 0.58 -0.75 4.63 4.67 2k8dA16 ASP 82 HB2 0.13 0.12 0.11 -0.04 2.71 3.03 2k8dA16 ASP 82 HB3 0.28 -0.10 0.17 -0.04 2.70 3.01 2k8dA16 SER 83 H 0.02 0.21 0.29 -0.55 8.46 8.44 2k8dA16 SER 83 HA -0.36 0.04 0.15 -0.75 4.49 3.57 2k8dA16 SER 83 HB2 0.01 -0.03 0.23 -0.04 3.95 4.11 2k8dA16 SER 83 HB3 -0.05 -0.00 0.05 -0.04 3.93 3.89 2k8dA16 GLY 84 H -0.16 0.23 0.12 -0.55 8.43 8.06 2k8dA16 GLY 84 HA2 -0.11 0.03 0.38 -0.51 4.01 3.79 2k8dA16 GLY 84 HA3 -0.07 0.14 0.74 -0.51 4.01 4.31 2k8dA16 THR 85 H -0.03 0.21 -0.43 -0.55 8.28 7.48 2k8dA16 THR 85 HA -0.04 0.09 0.35 -0.75 4.39 4.03 2k8dA16 THR 85 HB 0.19 -0.09 -0.02 -0.04 4.32 4.35 2k8dA16 THR 85 HG23 -0.38 0.01 -0.02 -0.04 1.22 0.79 2k8dA16 GLY 86 H 0.08 0.46 -0.05 -0.55 8.43 8.37 2k8dA16 GLY 86 HA2 0.10 -0.04 0.30 -0.51 4.01 3.86 2k8dA16 GLY 86 HA3 0.08 0.00 0.32 -0.51 4.01 3.90 2k8dA16 TRP 87 H 0.54 -0.11 -0.54 -0.55 7.97 7.32 2k8dA16 TRP 87 HA 0.00 0.15 0.51 -0.75 4.62 4.53 2k8dA16 TRP 87 HB2 -0.01 0.07 0.02 -0.04 3.23 3.28 2k8dA16 TRP 87 HB3 -0.00 0.02 0.01 -0.04 3.23 3.23 2k8dA16 TRP 87 HD1 -0.03 -0.15 -0.03 -0.04 7.22 6.97 2k8dA16 TRP 87 HE1 -0.00 -0.04 -0.06 -0.04 10.20 10.06 2k8dA16 TRP 87 HE3 0.03 0.05 -0.10 -0.04 7.59 7.54 2k8dA16 TRP 87 HZ2 0.06 -0.01 -0.08 -0.04 7.44 7.36 2k8dA16 TRP 87 HZ3 0.12 0.01 -0.08 -0.04 7.13 7.14 2k8dA16 TRP 87 HH2 0.22 -0.00 -0.08 -0.04 7.19 7.29 2k8dA16 PRO 88 HA -0.37 0.09 0.44 -0.51 4.44 4.09 2k8dA16 PRO 88 HB2 -0.12 -0.01 0.15 -0.04 2.28 2.26 2k8dA16 PRO 88 HB3 -0.01 0.01 0.11 -0.04 2.02 2.08 2k8dA16 PRO 88 HG2 0.01 0.13 0.26 -0.04 2.03 2.39 2k8dA16 PRO 88 HG3 0.05 -0.02 0.18 -0.04 2.03 2.21 2k8dA16 PRO 88 HD2 0.24 0.05 0.20 -0.04 3.68 4.13 2k8dA16 PRO 88 HD3 0.11 0.17 0.21 -0.04 3.65 4.09 2k8dA16 SER 89 H -0.84 0.60 0.31 -0.55 8.46 7.99 2k8dA16 SER 89 HA -0.70 0.16 0.58 -0.75 4.49 3.78 2k8dA16 SER 89 HB2 -0.75 0.11 0.15 -0.04 3.95 3.42 2k8dA16 SER 89 HB3 -1.70 -0.02 -0.06 -0.04 3.93 2.11 2k8dA16 PHE 90 H -0.18 0.67 0.38 -0.55 8.34 8.66 2k8dA16 PHE 90 HA -0.51 0.32 0.96 -0.75 4.62 4.64 2k8dA16 PHE 90 HB2 -0.33 -0.06 -0.02 -0.04 3.15 2.70 2k8dA16 PHE 90 HB3 -0.38 0.04 0.18 -0.04 3.06 2.85 2k8dA16 PHE 90 HD2 -0.47 0.01 -0.30 -0.04 7.28 6.48 2k8dA16 PHE 90 HE2 -0.94 0.02 -0.24 -0.04 7.38 6.18 2k8dA16 PHE 90 HZ -1.64 -0.00 -0.19 -0.04 7.32 5.45 2k8dA16 TYR 91 H -0.79 0.33 0.33 -0.55 8.29 7.61 2k8dA16 TYR 91 HA 0.20 0.30 0.91 -0.75 4.56 5.21 2k8dA16 TYR 91 HB2 0.08 -0.12 0.16 -0.04 3.06 3.14 2k8dA16 TYR 91 HB3 0.05 0.08 0.09 -0.04 2.98 3.16 2k8dA16 TYR 91 HD2 0.07 -0.03 -0.11 -0.04 7.15 7.04 2k8dA16 TYR 91 HE2 0.10 -0.03 -0.04 -0.04 6.85 6.84 2k8dA16 ASP 92 H -0.08 0.28 0.25 -0.55 8.40 8.30 2k8dA16 ASP 92 HA 0.10 0.13 0.43 -0.75 4.63 4.53 2k8dA16 ASP 92 HB2 0.24 0.03 -0.18 -0.04 2.71 2.76 2k8dA16 ASP 92 HB3 0.07 0.04 -0.01 -0.04 2.70 2.76 2k8dA16 VAL 93 H -0.19 0.21 0.10 -0.55 8.24 7.82 2k8dA16 VAL 93 HA -0.82 0.16 0.80 -0.75 4.13 3.52 2k8dA16 VAL 93 HB -0.65 -0.15 -0.01 -0.04 2.12 1.27 2k8dA16 VAL 93 HG13 -0.73 0.03 -0.24 -0.04 0.97 -0.01 2k8dA16 VAL 93 HG23 -0.19 0.03 -0.18 -0.04 0.95 0.56 2k8dA16 VAL 94 H -0.79 0.08 0.20 -0.55 8.24 7.18 2k8dA16 VAL 94 HA -0.15 0.12 0.70 -0.75 4.13 4.05 2k8dA16 VAL 94 HB -0.17 -0.19 0.15 -0.04 2.12 1.88 2k8dA16 VAL 94 HG13 -0.29 0.04 0.24 -0.04 0.97 0.91 2k8dA16 VAL 94 HG23 -0.11 0.04 0.02 -0.04 0.95 0.86 2k8dA16 SER 95 H -0.31 0.12 0.09 -0.55 8.46 7.81 2k8dA16 SER 95 HA -0.19 0.08 0.22 -0.75 4.49 3.84 2k8dA16 SER 95 HB2 -0.39 -0.10 -0.22 -0.04 3.95 3.19 2k8dA16 SER 95 HB3 -0.41 0.09 -0.10 -0.04 3.93 3.48 2k8dA16 GLU 96 H -0.17 0.21 0.04 -0.55 8.60 8.13 2k8dA16 GLU 96 HA -0.20 0.04 0.62 -0.75 4.29 4.00 2k8dA16 GLU 96 HB2 -0.11 0.01 0.20 -0.04 2.09 2.14 2k8dA16 GLU 96 HB3 -0.10 0.12 0.12 -0.04 1.99 2.08 2k8dA16 GLU 96 HG2 -0.05 0.06 0.02 -0.04 2.34 2.33 2k8dA16 GLU 96 HG3 -0.08 0.02 -0.03 -0.04 2.34 2.21 2k8dA16 HIS 97 H -0.36 0.17 0.08 -0.55 8.41 7.76 2k8dA16 HIS 97 HA -0.26 0.25 0.92 -0.75 4.63 4.78 2k8dA16 HIS 97 HB2 -0.38 0.16 0.09 -0.04 3.26 3.09 2k8dA16 HIS 97 HB3 -1.01 -0.04 -0.24 -0.04 3.20 1.87 2k8dA16 HIS 97 HD2 -0.34 0.05 0.04 -0.04 6.97 6.68 2k8dA16 HIS 97 HE1 0.00 0.29 0.22 -0.04 7.75 8.22 2k8dA16 ASN 98 H -1.42 0.05 0.18 -0.55 8.53 6.79 2k8dA16 ASN 98 HA -0.15 0.31 0.81 -0.75 4.76 4.97 2k8dA16 ASN 98 HB2 -0.12 0.11 -0.07 -0.04 2.88 2.75 2k8dA16 ASN 98 HB3 -0.34 -0.04 0.10 -0.04 2.79 2.47 2k8dA16 ASN 98 HD21 -0.06 -0.19 0.21 -0.04 7.03 6.95 2k8dA16 ASN 98 HD22 0.00 -0.00 -0.04 -0.04 7.74 7.66 2k8dA16 ILE 99 H -0.25 0.25 -0.17 -0.55 8.25 7.53 2k8dA16 ILE 99 HA -0.10 0.09 0.86 -0.75 4.18 4.28 2k8dA16 ILE 99 HB -0.28 -0.09 -0.15 -0.04 1.89 1.34 2k8dA16 ILE 99 HG12 -0.03 0.08 -0.09 -0.04 1.49 1.41 2k8dA16 ILE 99 HG13 -0.02 0.09 -0.03 -0.04 1.21 1.21 2k8dA16 ILE 99 HG23 -0.27 -0.06 0.01 -0.04 0.93 0.57 2k8dA16 ILE 99 HD13 -0.09 -0.03 -0.13 -0.04 0.88 0.59 2k8dA16 LYS 100 H -0.03 0.80 0.12 -0.55 8.42 8.76 2k8dA16 LYS 100 HA -0.03 0.14 0.77 -0.75 4.32 4.44 2k8dA16 LYS 100 HB2 -0.02 -0.01 -0.47 -0.04 1.87 1.33 2k8dA16 LYS 100 HB3 -0.00 -0.01 -0.16 -0.04 1.79 1.58 2k8dA16 LYS 100 HG2 -0.01 0.05 -0.07 -0.04 1.46 1.39 2k8dA16 LYS 100 HG3 -0.00 0.04 -0.12 -0.04 1.46 1.34 2k8dA16 LYS 100 HD2 0.00 -0.08 -0.38 -0.04 1.69 1.19 2k8dA16 LYS 100 HD3 -0.00 0.02 -0.38 -0.04 1.68 1.28 2k8dA16 LYS 100 HE2 -0.00 0.03 -0.11 -0.04 2.99 2.86 2k8dA16 LYS 100 HE3 -0.00 -0.05 -0.16 -0.04 2.99 2.74 2k8dA16 LEU 101 H -0.01 0.24 0.10 -0.55 8.37 8.15 2k8dA16 LEU 101 HA 0.02 0.26 0.71 -0.75 4.35 4.59 2k8dA16 LEU 101 HB2 0.01 -0.05 -0.02 -0.04 1.64 1.53 2k8dA16 LEU 101 HB3 0.02 0.07 -0.07 -0.04 1.64 1.62 2k8dA16 LEU 101 HG 0.06 0.12 -0.27 -0.04 1.64 1.50 2k8dA16 LEU 101 HD13 -0.02 -0.05 -0.31 -0.04 0.93 0.51 2k8dA16 LEU 101 HD23 0.16 0.00 -0.14 -0.04 0.89 0.86 2k8dA16 ARG 102 H 0.01 0.24 0.13 -0.55 8.46 8.29 2k8dA16 ARG 102 HA 0.00 0.11 0.74 -0.75 4.34 4.43 2k8dA16 ARG 102 HB2 0.01 -0.04 0.11 -0.04 1.90 1.93 2k8dA16 ARG 102 HB3 0.01 0.07 -0.02 -0.04 1.80 1.82 2k8dA16 ARG 102 HG2 0.00 0.01 0.00 -0.04 1.67 1.64 2k8dA16 ARG 102 HG3 0.00 0.02 0.10 -0.04 1.67 1.75 2k8dA16 ARG 102 HD2 0.00 0.11 -0.60 -0.04 3.22 2.69 2k8dA16 ARG 102 HD3 0.00 -0.02 -0.20 -0.04 3.22 2.96 2k8dA16 GLU 103 H 0.00 0.16 0.12 -0.55 8.60 8.34 2k8dA16 GLU 103 HA -0.00 0.03 0.64 -0.75 4.29 4.21 2k8dA16 GLU 103 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 2k8dA16 GLU 103 HB3 -0.00 0.01 0.09 -0.04 1.99 2.04 2k8dA16 GLU 103 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 2k8dA16 GLU 103 HG3 -0.01 -0.00 -0.02 -0.04 2.34 2.27 2k8dA16 ASP 104 H 0.01 0.37 0.25 -0.55 8.40 8.47 2k8dA16 ASP 104 HA 0.01 0.13 0.43 -0.75 4.63 4.45 2k8dA16 ASP 104 HB2 0.01 0.11 0.01 -0.04 2.71 2.80 2k8dA16 ASP 104 HB3 0.02 0.07 0.18 -0.04 2.70 2.93 2k8dA16 ARG 105 H 0.01 0.20 0.20 -0.55 8.46 8.32 2k8dA16 ARG 105 HA 0.01 0.17 0.65 -0.75 4.34 4.42 2k8dA16 ARG 105 HB2 0.01 0.00 0.07 -0.04 1.90 1.94 2k8dA16 ARG 105 HB3 0.01 0.03 0.11 -0.04 1.80 1.90 2k8dA16 ARG 105 HG2 0.01 0.04 0.04 -0.04 1.67 1.72 2k8dA16 ARG 105 HG3 0.01 0.15 0.03 -0.04 1.67 1.81 2k8dA16 ARG 105 HD2 0.00 -0.18 -0.12 -0.04 3.22 2.88 2k8dA16 ARG 105 HD3 0.00 0.03 -0.03 -0.04 3.22 3.19 2k8dA16 SER 106 H 0.02 0.13 -0.04 -0.55 8.46 8.02 2k8dA16 SER 106 HA 0.01 0.08 0.09 -0.75 4.49 3.92 2k8dA16 SER 106 HB2 0.01 -0.01 0.12 -0.04 3.95 4.03 2k8dA16 SER 106 HB3 0.03 0.05 -0.01 -0.04 3.93 3.96 2k8dA16 LEU 107 H 0.02 0.09 -0.25 -0.55 8.37 7.69 2k8dA16 LEU 107 HA 0.00 0.22 0.84 -0.75 4.35 4.66 2k8dA16 LEU 107 HB2 -0.01 0.07 0.10 -0.04 1.64 1.76 2k8dA16 LEU 107 HB3 0.00 -0.01 -0.02 -0.04 1.64 1.57 2k8dA16 LEU 107 HG 0.03 -0.26 -0.16 -0.04 1.64 1.21 2k8dA16 LEU 107 HD13 0.03 0.03 -0.25 -0.04 0.93 0.70 2k8dA16 LEU 107 HD23 0.06 -0.00 -0.01 -0.04 0.89 0.91 2k8dA16 GLY 108 H 0.01 0.50 0.27 -0.55 8.43 8.66 2k8dA16 GLY 108 HA2 0.01 0.00 0.33 -0.51 4.01 3.84 2k8dA16 GLY 108 HA3 0.01 0.17 0.77 -0.51 4.01 4.45 2k8dA16 MET 109 H 0.02 -0.01 -0.05 -0.55 8.47 7.88 2k8dA16 MET 109 HA 0.01 0.16 0.59 -0.75 4.52 4.54 2k8dA16 MET 109 HB2 0.03 0.13 -0.16 -0.04 2.15 2.11 2k8dA16 MET 109 HB3 0.04 -0.13 0.13 -0.04 2.03 2.03 2k8dA16 MET 109 HG2 0.02 0.03 0.03 -0.04 2.63 2.68 2k8dA16 MET 109 HG3 0.02 -0.02 -0.04 -0.04 2.56 2.48 2k8dA16 MET 109 HE3 0.02 0.05 0.07 -0.04 2.10 2.19 2k8dA16 VAL 110 H 0.03 0.24 0.13 -0.55 8.24 8.08 2k8dA16 VAL 110 HA 0.01 0.24 0.89 -0.75 4.13 4.52 2k8dA16 VAL 110 HB -0.01 -0.06 0.10 -0.04 2.12 2.11 2k8dA16 VAL 110 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.83 2k8dA16 VAL 110 HG23 -0.00 0.02 -0.16 -0.04 0.95 0.77 2k8dA16 ARG 111 H 0.02 0.57 0.03 -0.55 8.46 8.52 2k8dA16 ARG 111 HA 0.04 0.32 0.86 -0.75 4.34 4.80 2k8dA16 ARG 111 HB2 0.04 -0.19 -0.21 -0.04 1.90 1.50 2k8dA16 ARG 111 HB3 0.05 -0.09 -0.01 -0.04 1.80 1.71 2k8dA16 ARG 111 HG2 0.19 0.09 -0.11 -0.04 1.67 1.79 2k8dA16 ARG 111 HG3 0.06 0.04 0.01 -0.04 1.67 1.75 2k8dA16 ARG 111 HD2 0.04 -0.01 -0.25 -0.04 3.22 2.95 2k8dA16 ARG 111 HD3 0.08 -0.02 -0.15 -0.04 3.22 3.08 2k8dA16 CYS 112 H -0.00 0.86 0.33 -0.55 8.50 9.14 2k8dA16 CYS 112 HA 0.02 0.21 1.08 -0.75 4.58 5.14 2k8dA16 CYS 112 HB2 -0.03 -0.10 -0.04 -0.04 2.97 2.76 2k8dA16 CYS 112 HB3 -0.06 0.01 0.09 -0.04 2.97 2.97 2k8dA16 GLU 113 H 0.03 0.51 0.33 -0.55 8.60 8.93 2k8dA16 GLU 113 HA 0.10 0.14 0.67 -0.75 4.29 4.44 2k8dA16 GLU 113 HB2 0.02 0.12 0.15 -0.04 2.09 2.34 2k8dA16 GLU 113 HB3 0.02 0.00 0.16 -0.04 1.99 2.14 2k8dA16 GLU 113 HG2 0.02 -0.10 0.23 -0.04 2.34 2.44 2k8dA16 GLU 113 HG3 0.02 0.04 -0.19 -0.04 2.34 2.17 2k8dA16 VAL 114 H 0.08 0.74 0.31 -0.55 8.24 8.82 2k8dA16 VAL 114 HA 0.07 0.16 0.65 -0.75 4.13 4.27 2k8dA16 VAL 114 HB 0.14 -0.03 -0.27 -0.04 2.12 1.92 2k8dA16 VAL 114 HG13 0.16 -0.03 -0.26 -0.04 0.97 0.80 2k8dA16 VAL 114 HG23 0.18 0.00 -0.40 -0.04 0.95 0.69 2k8dA16 LEU 115 H 0.03 0.73 0.28 -0.55 8.37 8.86 2k8dA16 LEU 115 HA 0.04 0.16 0.73 -0.75 4.35 4.52 2k8dA16 LEU 115 HB2 0.01 0.01 -0.00 -0.04 1.64 1.62 2k8dA16 LEU 115 HB3 0.01 -0.05 0.09 -0.04 1.64 1.66 2k8dA16 LEU 115 HG 0.00 0.19 -0.12 -0.04 1.64 1.67 2k8dA16 LEU 115 HD13 0.00 -0.05 -0.16 -0.04 0.93 0.68 2k8dA16 LEU 115 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 2k8dA16 CYS 116 H 0.03 0.19 0.07 -0.55 8.50 8.23 2k8dA16 CYS 116 HA -0.01 0.12 0.77 -0.75 4.58 4.71 2k8dA16 CYS 116 HB2 0.04 0.04 0.07 -0.04 2.97 3.07 2k8dA16 CYS 116 HB3 0.03 -0.00 -0.37 -0.04 2.97 2.60 2k8dA16 ALA 117 H -0.05 0.66 -0.01 -0.55 8.40 8.46 2k8dA16 ALA 117 HA -0.02 0.18 0.32 -0.75 4.34 4.07 2k8dA16 ALA 117 HB3 -0.05 0.02 -0.26 -0.04 1.41 1.09 2k8dA16 ARG 118 H 0.02 -0.12 -0.43 -0.55 8.46 7.38 2k8dA16 ARG 118 HA 0.03 0.26 0.36 -0.75 4.34 4.24 2k8dA16 ARG 118 HB2 0.03 0.18 -0.06 -0.04 1.90 2.01 2k8dA16 ARG 118 HB3 0.04 -0.11 -0.02 -0.04 1.80 1.68 2k8dA16 ARG 118 HG2 0.06 -0.32 0.07 -0.04 1.67 1.44 2k8dA16 ARG 118 HG3 0.09 0.02 -0.25 -0.04 1.67 1.49 2k8dA16 ARG 118 HD2 0.05 0.00 0.11 -0.04 3.22 3.35 2k8dA16 ARG 118 HD3 0.04 0.06 0.04 -0.04 3.22 3.33 2k8dA16 CYS 119 H 0.06 0.06 -0.04 -0.55 8.50 8.04 2k8dA16 CYS 119 HA 0.10 0.28 0.77 -0.75 4.58 4.98 2k8dA16 CYS 119 HB2 0.14 0.04 0.06 -0.04 2.97 3.17 2k8dA16 CYS 119 HB3 0.19 0.18 -0.08 -0.04 2.97 3.21 2k8dA16 ASP 120 H 0.04 0.56 -0.62 -0.55 8.40 7.83 2k8dA16 ASP 120 HA 0.03 -0.05 0.24 -0.75 4.63 4.09 2k8dA16 ASP 120 HB2 0.02 0.02 0.06 -0.04 2.71 2.77 2k8dA16 ASP 120 HB3 0.01 0.03 0.10 -0.04 2.70 2.81 2k8dA16 ALA 121 H 0.05 0.59 0.22 -0.55 8.40 8.71 2k8dA16 ALA 121 HA 0.04 0.14 0.57 -0.75 4.34 4.33 2k8dA16 ALA 121 HB3 0.06 -0.03 0.11 -0.04 1.41 1.50 2k8dA16 HIS 122 H 0.14 0.07 0.18 -0.55 8.41 8.25 2k8dA16 HIS 122 HA 0.00 0.05 0.31 -0.75 4.63 4.24 2k8dA16 HIS 122 HB2 0.01 -0.06 0.22 -0.04 3.26 3.39 2k8dA16 HIS 122 HB3 0.02 -0.01 0.35 -0.04 3.20 3.51 2k8dA16 HIS 122 HD2 -0.00 -0.05 0.04 -0.04 6.97 6.92 2k8dA16 HIS 122 HE1 -0.00 -0.03 0.00 -0.04 7.75 7.67 2k8dA16 LEU 123 H 0.20 -0.00 0.05 -0.55 8.37 8.07 2k8dA16 LEU 123 HA 0.13 -0.11 0.23 -0.75 4.35 3.84 2k8dA16 LEU 123 HB2 0.05 0.34 0.04 -0.04 1.64 2.03 2k8dA16 LEU 123 HB3 0.07 0.01 0.15 -0.04 1.64 1.83 2k8dA16 LEU 123 HG 0.05 -0.08 -0.01 -0.04 1.64 1.56 2k8dA16 LEU 123 HD13 0.06 -0.01 -0.24 -0.04 0.93 0.69 2k8dA16 LEU 123 HD23 0.08 -0.04 -0.14 -0.04 0.89 0.74 2k8dA16 GLY 124 H 0.07 0.50 0.38 -0.55 8.43 8.83 2k8dA16 GLY 124 HA2 -0.06 0.05 0.33 -0.51 4.01 3.81 2k8dA16 GLY 124 HA3 0.12 0.14 0.87 -0.51 4.01 4.63 2k8dA16 HIS 125 H 0.33 0.79 0.43 -0.55 8.41 9.41 2k8dA16 HIS 125 HA 0.04 -0.02 0.77 -0.75 4.63 4.67 2k8dA16 HIS 125 HB2 0.05 0.11 0.05 -0.04 3.26 3.44 2k8dA16 HIS 125 HB3 0.03 0.05 -0.32 -0.04 3.20 2.92 2k8dA16 HIS 125 HD2 0.02 -0.04 -0.15 -0.04 6.97 6.76 2k8dA16 HIS 125 HE1 0.08 -0.00 -0.07 -0.04 7.75 7.71 2k8dA16 VAL 126 H 0.00 0.84 0.35 -0.55 8.24 8.88 2k8dA16 VAL 126 HA -0.28 0.35 0.95 -0.75 4.13 4.40 2k8dA16 VAL 126 HB -0.74 -0.05 -0.07 -0.04 2.12 1.22 2k8dA16 VAL 126 HG13 -0.30 0.01 -0.11 -0.04 0.97 0.52 2k8dA16 VAL 126 HG23 -0.90 -0.02 -0.37 -0.04 0.95 -0.39 2k8dA16 PHE 127 H -0.49 0.65 0.30 -0.55 8.34 8.25 2k8dA16 PHE 127 HA -0.15 0.29 0.94 -0.75 4.62 4.94 2k8dA16 PHE 127 HB2 -0.10 0.03 0.13 -0.04 3.15 3.17 2k8dA16 PHE 127 HB3 -0.31 -0.03 -0.08 -0.04 3.06 2.60 2k8dA16 PHE 127 HD2 -0.41 0.09 -0.22 -0.04 7.28 6.69 2k8dA16 PHE 127 HE2 0.05 0.01 -0.09 -0.04 7.38 7.31 2k8dA16 PHE 127 HZ 0.24 -0.01 -0.08 -0.04 7.32 7.43 2k8dA16 ASP 128 H 0.11 0.30 0.28 -0.55 8.40 8.54 2k8dA16 ASP 128 HA -0.03 0.12 0.63 -0.75 4.63 4.60 2k8dA16 ASP 128 HB2 0.03 -0.07 0.21 -0.04 2.71 2.84 2k8dA16 ASP 128 HB3 0.07 -0.04 0.23 -0.04 2.70 2.92 2k8dA16 ASP 129 H -0.06 0.28 0.50 -0.55 8.40 8.57 2k8dA16 ASP 129 HA 0.09 0.08 0.52 -0.75 4.63 4.57 2k8dA16 ASP 129 HB2 0.11 0.07 -0.16 -0.04 2.71 2.70 2k8dA16 ASP 129 HB3 -0.33 -0.05 -0.12 -0.04 2.70 2.17 2k8dA16 GLY 130 H -0.03 0.20 -0.26 -0.55 8.43 7.79 2k8dA16 GLY 130 HA2 0.03 0.13 0.31 -0.51 4.01 3.97 2k8dA16 GLY 130 HA3 0.02 -0.06 0.04 -0.51 4.01 3.49 2k8dA16 PRO 131 HA 0.01 0.13 0.41 -0.51 4.44 4.49 2k8dA16 PRO 131 HB2 0.00 0.01 -0.00 -0.04 2.28 2.24 2k8dA16 PRO 131 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2k8dA16 PRO 131 HG2 -0.02 0.10 0.13 -0.04 2.03 2.20 2k8dA16 PRO 131 HG3 0.00 0.02 0.09 -0.04 2.03 2.11 2k8dA16 PRO 131 HD2 0.00 0.10 0.23 -0.04 3.68 3.97 2k8dA16 PRO 131 HD3 0.03 0.18 0.21 -0.04 3.65 4.02 2k8dA16 ARG 132 H -0.01 0.33 0.01 -0.55 8.46 8.24 2k8dA16 ARG 132 HA 0.00 0.11 0.12 -0.75 4.34 3.81 2k8dA16 ARG 132 HB2 -0.01 -0.03 0.11 -0.04 1.90 1.93 2k8dA16 ARG 132 HB3 -0.00 0.21 0.25 -0.04 1.80 2.22 2k8dA16 ARG 132 HG2 -0.02 -0.08 -0.26 -0.04 1.67 1.27 2k8dA16 ARG 132 HG3 -0.01 -0.01 -0.13 -0.04 1.67 1.47 2k8dA16 ARG 132 HD2 -0.00 0.11 -0.31 -0.04 3.22 2.98 2k8dA16 ARG 132 HD3 -0.00 -0.04 -0.11 -0.04 3.22 3.02 2k8dA16 PRO 133 HA -0.00 0.13 0.37 -0.51 4.44 4.43 2k8dA16 PRO 133 HB2 0.01 0.06 0.00 -0.04 2.28 2.31 2k8dA16 PRO 133 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 2k8dA16 PRO 133 HG2 0.03 -0.03 0.15 -0.04 2.03 2.13 2k8dA16 PRO 133 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 2k8dA16 PRO 133 HD2 -0.07 0.13 0.48 -0.04 3.68 4.17 2k8dA16 PRO 133 HD3 -0.06 0.13 0.13 -0.04 3.65 3.81 2k8dA16 THR 134 H 0.04 0.23 0.01 -0.55 8.28 8.02 2k8dA16 THR 134 HA 0.04 0.10 0.31 -0.75 4.39 4.10 2k8dA16 THR 134 HB 0.12 -0.01 0.11 -0.04 4.32 4.50 2k8dA16 THR 134 HG23 0.12 -0.01 0.10 -0.04 1.22 1.38 2k8dA16 GLY 135 H 0.03 -0.01 -0.38 -0.55 8.43 7.51 2k8dA16 GLY 135 HA2 0.01 0.22 -0.01 -0.51 4.01 3.72 2k8dA16 GLY 135 HA3 0.00 0.13 0.31 -0.51 4.01 3.95 2k8dA16 LYS 136 H 0.03 0.07 -0.46 -0.55 8.42 7.50 2k8dA16 LYS 136 HA -0.14 0.15 0.89 -0.75 4.32 4.46 2k8dA16 LYS 136 HB2 -0.26 -0.00 -0.18 -0.04 1.87 1.40 2k8dA16 LYS 136 HB3 -0.09 0.09 -0.25 -0.04 1.79 1.50 2k8dA16 LYS 136 HG2 0.08 -0.01 -0.08 -0.04 1.46 1.42 2k8dA16 LYS 136 HG3 -0.27 -0.04 -0.35 -0.04 1.46 0.76 2k8dA16 LYS 136 HD2 0.01 0.16 -0.04 -0.04 1.69 1.77 2k8dA16 LYS 136 HD3 0.19 -0.04 -0.09 -0.04 1.68 1.70 2k8dA16 LYS 136 HE2 -0.55 -0.03 -0.20 -0.04 2.99 2.17 2k8dA16 LYS 136 HE3 -0.16 0.02 -0.15 -0.04 2.99 2.66 2k8dA16 ARG 137 H -0.45 0.81 0.33 -0.55 8.46 8.59 2k8dA16 ARG 137 HA -0.16 0.30 0.95 -0.75 4.34 4.67 2k8dA16 ARG 137 HB2 -0.39 -0.03 -0.09 -0.04 1.90 1.36 2k8dA16 ARG 137 HB3 -1.52 -0.00 0.11 -0.04 1.80 0.35 2k8dA16 ARG 137 HG2 -0.48 -0.02 -0.12 -0.04 1.67 1.01 2k8dA16 ARG 137 HG3 -0.51 0.01 -0.49 -0.04 1.67 0.64 2k8dA16 ARG 137 HD2 -0.42 -0.02 -0.10 -0.04 3.22 2.64 2k8dA16 ARG 137 HD3 -0.22 0.13 -0.02 -0.04 3.22 3.07 2k8dA16 TYR 138 H 0.08 0.83 0.29 -0.55 8.29 8.94 2k8dA16 TYR 138 HA -0.08 0.18 0.89 -0.75 4.56 4.80 2k8dA16 TYR 138 HB2 0.08 -0.10 0.07 -0.04 3.06 3.07 2k8dA16 TYR 138 HB3 0.03 0.02 -0.09 -0.04 2.98 2.89 2k8dA16 TYR 138 HD2 0.05 0.07 -0.34 -0.04 7.15 6.89 2k8dA16 TYR 138 HE2 0.01 0.07 -0.34 -0.04 6.85 6.55 2k8dA16 CYS 139 H 0.08 0.91 0.39 -0.55 8.50 9.33 2k8dA16 CYS 139 HA -0.25 0.21 0.95 -0.75 4.58 4.74 2k8dA16 CYS 139 HB2 -0.02 -0.03 -0.17 -0.04 2.97 2.71 2k8dA16 CYS 139 HB3 0.41 -0.03 0.09 -0.04 2.97 3.39 2k8dA16 MET 140 H -0.08 0.64 0.26 -0.55 8.47 8.74 2k8dA16 MET 140 HA 0.13 0.24 0.44 -0.75 4.52 4.58 2k8dA16 MET 140 HB2 0.08 -0.12 -0.19 -0.04 2.15 1.88 2k8dA16 MET 140 HB3 0.08 -0.01 -0.34 -0.04 2.03 1.72 2k8dA16 MET 140 HG2 0.04 0.00 -0.24 -0.04 2.63 2.39 2k8dA16 MET 140 HG3 0.00 0.07 -0.24 -0.04 2.56 2.35 2k8dA16 MET 140 HE3 -0.11 -0.01 -0.24 -0.04 2.10 1.70 2k8dA16 ASN 141 H 0.18 0.77 0.22 -0.55 8.53 9.16 2k8dA16 ASN 141 HA 0.04 0.09 0.65 -0.75 4.76 4.79 2k8dA16 ASN 141 HB2 0.03 0.03 0.02 -0.04 2.88 2.92 2k8dA16 ASN 141 HB3 -0.14 -0.03 -0.01 -0.04 2.79 2.58 2k8dA16 ASN 141 HD21 0.07 0.56 0.10 -0.04 7.03 7.72 2k8dA16 ASN 141 HD22 0.13 -0.06 0.05 -0.04 7.74 7.82 2k8dA16 SER 142 H 0.03 0.45 0.25 -0.55 8.46 8.64 2k8dA16 SER 142 HA -0.03 0.15 0.27 -0.75 4.49 4.12 2k8dA16 SER 142 HB2 0.06 -0.06 0.24 -0.04 3.95 4.14 2k8dA16 SER 142 HB3 0.09 0.04 0.39 -0.04 3.93 4.42 2k8dA16 ALA 143 H 0.02 0.13 0.15 -0.55 8.40 8.15 2k8dA16 ALA 143 HA 0.04 0.27 0.37 -0.75 4.34 4.26 2k8dA16 ALA 143 HB3 0.04 -0.00 -0.08 -0.04 1.41 1.33 2k8dA16 ALA 144 H 0.06 0.03 -0.42 -0.55 8.40 7.52 2k8dA16 ALA 144 HA 0.09 -0.02 0.21 -0.75 4.34 3.87 2k8dA16 ALA 144 HB3 0.09 -0.01 0.04 -0.04 1.41 1.49 2k8dA16 LEU 145 H 0.07 0.29 -0.82 -0.55 8.37 7.36 2k8dA16 LEU 145 HA 0.17 0.08 0.52 -0.75 4.35 4.36 2k8dA16 LEU 145 HB2 0.09 0.13 0.15 -0.04 1.64 1.96 2k8dA16 LEU 145 HB3 0.21 0.04 -0.00 -0.04 1.64 1.85 2k8dA16 LEU 145 HG 0.08 -0.11 -0.20 -0.04 1.64 1.37 2k8dA16 LEU 145 HD13 0.07 0.01 -0.10 -0.04 0.93 0.87 2k8dA16 LEU 145 HD23 0.11 0.00 -0.32 -0.04 0.89 0.65 2k8dA16 LYS 146 H -0.00 0.45 0.32 -0.55 8.42 8.63 2k8dA16 LYS 146 HA -0.01 0.21 0.90 -0.75 4.32 4.66 2k8dA16 LYS 146 HB2 0.03 -0.07 0.02 -0.04 1.87 1.82 2k8dA16 LYS 146 HB3 0.01 -0.02 0.05 -0.04 1.79 1.80 2k8dA16 LYS 146 HG2 0.06 -0.02 0.22 -0.04 1.46 1.68 2k8dA16 LYS 146 HG3 0.05 0.03 0.10 -0.04 1.46 1.59 2k8dA16 LYS 146 HD2 0.04 -0.05 0.04 -0.04 1.69 1.68 2k8dA16 LYS 146 HD3 0.05 -0.10 0.00 -0.04 1.68 1.59 2k8dA16 LYS 146 HE2 0.04 -0.03 -0.07 -0.04 2.99 2.89 2k8dA16 LYS 146 HE3 0.05 0.19 0.12 -0.04 2.99 3.31 2k8dA16 PHE 147 H 0.12 0.22 0.23 -0.55 8.34 8.36 2k8dA16 PHE 147 HA -0.20 0.18 0.94 -0.75 4.62 4.79 2k8dA16 PHE 147 HB2 -0.10 -0.05 0.03 -0.04 3.15 2.99 2k8dA16 PHE 147 HB3 -0.07 0.05 0.02 -0.04 3.06 3.02 2k8dA16 PHE 147 HD2 -0.13 -0.01 -0.11 -0.04 7.28 7.00 2k8dA16 PHE 147 HE2 0.02 0.04 -0.09 -0.04 7.38 7.32 2k8dA16 PHE 147 HZ 0.10 0.07 -0.07 -0.04 7.32 7.38 2k8dA16 ILE 148 H 0.15 0.76 0.37 -0.55 8.25 8.98 2k8dA16 ILE 148 HA 0.08 0.10 0.43 -0.75 4.18 4.03 2k8dA16 ILE 148 HB 0.06 -0.01 0.10 -0.04 1.89 2.00 2k8dA16 ILE 148 HG12 0.07 -0.06 -0.32 -0.04 1.49 1.14 2k8dA16 ILE 148 HG13 0.08 0.01 -0.15 -0.04 1.21 1.12 2k8dA16 ILE 148 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.83 2k8dA16 ILE 148 HD13 0.05 -0.01 -0.07 -0.04 0.88 0.81 2k8dA16 PRO 149 HA 0.08 0.10 0.62 -0.51 4.44 4.73 2k8dA16 PRO 149 HB2 0.04 -0.15 -0.02 -0.04 2.28 2.11 2k8dA16 PRO 149 HB3 0.05 0.15 0.08 -0.04 2.02 2.26 2k8dA16 PRO 149 HG2 0.04 -0.06 -0.07 -0.04 2.03 1.89 2k8dA16 PRO 149 HG3 0.03 0.16 0.03 -0.04 2.03 2.21 2k8dA16 PRO 149 HD2 0.05 0.19 0.20 -0.04 3.68 4.08 2k8dA16 PRO 149 HD3 0.04 0.20 0.07 -0.04 3.65 3.92 2k8dA16 ARG 150 H 0.06 0.18 0.10 -0.55 8.46 8.25 2k8dA16 ARG 150 HA 0.07 0.07 0.04 -0.75 4.34 3.77 2k8dA16 ARG 150 HB2 0.04 -0.06 0.07 -0.04 1.90 1.90 2k8dA16 ARG 150 HB3 0.03 0.10 -0.15 -0.04 1.80 1.74 2k8dA16 ARG 150 HG2 0.04 0.16 0.05 -0.04 1.67 1.87 2k8dA16 ARG 150 HG3 0.06 0.01 0.05 -0.04 1.67 1.74 2k8dA16 ARG 150 HD2 0.05 0.00 0.11 -0.04 3.22 3.34 2k8dA16 ARG 150 HD3 0.06 -0.17 0.16 -0.04 3.22 3.23 2k8dA16 ASP 151 H 0.04 -0.03 -0.73 -0.55 8.40 7.13 2k8dA16 ASP 151 HA 0.04 0.14 0.17 -0.75 4.63 4.22 2k8dA16 ASP 151 HB2 0.02 0.08 0.31 -0.04 2.71 3.08 2k8dA16 ASP 151 HB3 0.02 -0.06 -0.10 -0.04 2.70 2.51 2k8dA16 GLN 152 H 0.02 0.13 0.04 -0.55 8.47 8.11 2k8dA16 GLN 152 HA 0.02 0.12 0.56 -0.75 4.36 4.31 2k8dA16 GLN 152 HB2 0.01 0.02 -0.06 -0.04 2.15 2.08 2k8dA16 GLN 152 HB3 0.01 0.05 0.13 -0.04 2.02 2.17 2k8dA16 GLN 152 HG2 0.01 -0.01 -0.48 -0.04 2.40 1.88 2k8dA16 GLN 152 HG3 0.00 0.02 -0.08 -0.04 2.39 2.29 2k8dA16 GLN 152 HE21 0.02 0.62 0.32 -0.04 6.97 7.88 2k8dA16 GLN 152 HE22 0.02 -0.04 0.06 -0.04 7.69 7.69 2k8dA16 ILE 153 H 0.02 -0.05 0.02 -0.55 8.25 7.70 2k8dA16 ILE 153 HA 0.01 0.23 0.66 -0.75 4.18 4.32 2k8dA16 ILE 153 HB 0.02 0.10 0.12 -0.04 1.89 2.09 2k8dA16 ILE 153 HG12 0.03 0.08 0.02 -0.04 1.49 1.58 2k8dA16 ILE 153 HG13 0.03 -0.25 0.01 -0.04 1.21 0.96 2k8dA16 ILE 153 HG23 0.01 0.01 -0.00 -0.04 0.93 0.92 2k8dA16 ILE 153 HD13 0.03 0.03 -0.18 -0.04 0.88 0.72 2k8dA16 GLY 154 H 0.02 -0.14 -0.47 -0.55 8.43 7.30 2k8dA16 GLY 154 HA2 0.02 0.21 -0.05 -0.51 4.01 3.67 2k8dA16 GLY 154 HA3 0.02 0.06 0.20 -0.51 4.01 3.78