============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 2 1.000 28.824 -66.278 81.908 -99.200 -91.000 TYR 10 0.840 15.338 -43.371 87.482 -99.200 -91.000 HIS 31 0.900 12.951 -59.902 92.327 -99.200 -91.000 HIS 50 0.900 18.657 -41.760 86.913 -99.200 -91.000 HIS 71 0.900 19.696 -37.155 76.746 -99.200 -91.000 PHE 87 1.000 35.238 -56.510 82.434 -99.200 -91.000 HIS 130 0.900 5.207 -72.520 67.661 -99.200 -91.000 PHE 136 1.000 1.421 -61.610 58.320 -99.200 -91.000 TYR 150 0.840 27.978 -68.252 62.022 -99.200 -91.000 TYR 153 0.840 17.232 -57.881 56.641 -99.200 -91.000 PHE 154 1.000 19.375 -60.417 63.668 -99.200 -91.000 TRP 161 1.040 5.190 -63.416 51.590 -99.200 -91.000 TRP6 161 1.020 4.167 -61.814 52.995 -99.200 -91.000 PHE 166 1.000 2.182 -65.857 55.555 -99.200 -91.000 PHE 174 1.000 6.937 -67.169 59.566 -99.200 -91.000 HIS 177 0.900 17.573 -60.625 68.136 -99.200 -91.000 TYR 181 0.840 21.632 -58.085 71.032 -99.200 -91.000 TYR 183 0.840 27.676 -57.453 72.497 -99.200 -91.000 PHE 187 1.000 31.588 -57.319 67.079 -99.200 -91.000 TYR 191 0.840 27.866 -52.412 67.341 -99.200 -91.000 TRP 194 1.040 32.789 -50.874 63.201 -99.200 -91.000 TRP6 194 1.020 31.756 -52.985 63.170 -99.200 -91.000 HIS 201 0.900 18.316 -43.257 61.962 -99.200 -91.000 TRP 212 1.040 26.377 -50.844 56.352 -99.200 -91.000 TRP6 212 1.020 25.145 -50.318 54.405 -99.200 -91.000 TYR 213 0.840 30.060 -50.685 59.191 -99.200 -91.000 HIS 218 0.900 25.633 -69.744 66.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k8eA1 SER 2 HA 0.08 -0.04 0.22 -0.75 4.49 4.00 3k8eA1 SER 2 HB2 0.03 0.01 0.11 -0.04 3.95 4.05 3k8eA1 SER 2 HB3 0.21 -0.01 0.07 -0.04 3.93 4.16 3k8eA1 PHE 3 H -0.15 0.19 0.18 -0.55 8.34 8.01 3k8eA1 PHE 3 HA -0.07 0.15 0.69 -0.75 4.62 4.64 3k8eA1 PHE 3 HB2 -0.04 0.01 0.00 -0.04 3.15 3.09 3k8eA1 PHE 3 HB3 -0.03 0.08 -0.28 -0.04 3.06 2.78 3k8eA1 PHE 3 HD2 -0.02 0.00 -0.29 -0.04 7.28 6.93 3k8eA1 PHE 3 HE2 -0.01 0.03 -0.18 -0.04 7.38 7.17 3k8eA1 PHE 3 HZ -0.01 0.12 -0.27 -0.04 7.32 7.12 3k8eA1 VAL 4 H 0.08 0.74 0.38 -0.55 8.24 8.90 3k8eA1 VAL 4 HA -0.16 0.05 0.97 -0.75 4.13 4.24 3k8eA1 VAL 4 HB -0.31 0.09 0.11 -0.04 2.12 1.98 3k8eA1 VAL 4 HG13 -0.12 -0.03 -0.29 -0.04 0.97 0.49 3k8eA1 VAL 4 HG23 -0.42 -0.01 -0.12 -0.04 0.95 0.36 3k8eA1 VAL 5 H -0.02 0.73 0.36 -0.55 8.24 8.77 3k8eA1 VAL 5 HA 0.11 0.22 1.17 -0.75 4.13 4.88 3k8eA1 VAL 5 HB 0.04 0.03 0.21 -0.04 2.12 2.37 3k8eA1 VAL 5 HG13 0.08 -0.01 -0.17 -0.04 0.97 0.83 3k8eA1 VAL 5 HG23 0.21 -0.00 -0.09 -0.04 0.95 1.02 3k8eA1 ILE 6 H 0.09 0.59 0.29 -0.55 8.25 8.67 3k8eA1 ILE 6 HA 0.08 0.21 0.99 -0.75 4.18 4.71 3k8eA1 ILE 6 HB 0.10 -0.03 0.05 -0.04 1.89 1.97 3k8eA1 ILE 6 HG12 0.14 0.03 -0.12 -0.04 1.49 1.50 3k8eA1 ILE 6 HG13 0.11 -0.05 -0.37 -0.04 1.21 0.85 3k8eA1 ILE 6 HG23 0.08 -0.01 -0.21 -0.04 0.93 0.74 3k8eA1 ILE 6 HD13 0.16 -0.01 -0.14 -0.04 0.88 0.86 3k8eA1 ILE 7 H 0.06 0.74 0.24 -0.55 8.25 8.74 3k8eA1 ILE 7 HA 0.06 0.38 0.99 -0.75 4.18 4.86 3k8eA1 ILE 7 HB 0.05 -0.11 0.14 -0.04 1.89 1.92 3k8eA1 ILE 7 HG12 0.05 0.09 -0.22 -0.04 1.49 1.36 3k8eA1 ILE 7 HG13 0.05 -0.04 -0.33 -0.04 1.21 0.85 3k8eA1 ILE 7 HG23 0.04 0.05 -0.23 -0.04 0.93 0.76 3k8eA1 ILE 7 HD13 0.04 0.00 -0.23 -0.04 0.88 0.65 3k8eA1 PRO 8 HA 0.05 0.16 0.74 -0.51 4.44 4.88 3k8eA1 PRO 8 HB2 0.05 -0.04 0.14 -0.04 2.28 2.40 3k8eA1 PRO 8 HB3 0.05 0.05 0.06 -0.04 2.02 2.14 3k8eA1 PRO 8 HG2 0.06 -0.07 0.07 -0.04 2.03 2.06 3k8eA1 PRO 8 HG3 0.07 0.06 0.01 -0.04 2.03 2.13 3k8eA1 PRO 8 HD2 0.06 0.22 0.08 -0.04 3.68 4.00 3k8eA1 PRO 8 HD3 0.07 0.27 0.00 -0.04 3.65 3.96 3k8eA1 ALA 9 H 0.06 0.34 0.25 -0.55 8.40 8.50 3k8eA1 ALA 9 HA 0.05 -0.06 0.46 -0.75 4.34 4.03 3k8eA1 ALA 9 HB3 0.07 0.00 0.06 -0.04 1.41 1.50 3k8eA1 ARG 10 H 0.05 0.16 0.19 -0.55 8.46 8.30 3k8eA1 ARG 10 HA 0.09 0.07 0.78 -0.75 4.34 4.52 3k8eA1 ARG 10 HB2 0.05 0.08 0.07 -0.04 1.90 2.06 3k8eA1 ARG 10 HB3 0.03 -0.03 0.21 -0.04 1.80 1.98 3k8eA1 ARG 10 HG2 0.05 0.12 -0.13 -0.04 1.67 1.66 3k8eA1 ARG 10 HG3 0.06 -0.03 0.05 -0.04 1.67 1.71 3k8eA1 ARG 10 HD2 0.02 0.05 0.03 -0.04 3.22 3.28 3k8eA1 ARG 10 HD3 0.03 -0.02 0.04 -0.04 3.22 3.23 3k8eA1 TYR 11 H 0.19 0.11 0.14 -0.55 8.29 8.18 3k8eA1 TYR 11 HA -0.09 0.08 0.36 -0.75 4.56 4.16 3k8eA1 TYR 11 HB2 -0.21 -0.00 0.05 -0.04 3.06 2.86 3k8eA1 TYR 11 HB3 -0.15 -0.02 0.15 -0.04 2.98 2.92 3k8eA1 TYR 11 HD2 -0.24 0.02 -0.12 -0.04 7.15 6.77 3k8eA1 TYR 11 HE2 -0.12 0.03 -0.04 -0.04 6.85 6.68 3k8eA1 ALA 12 H 0.19 0.04 0.11 -0.55 8.40 8.20 3k8eA1 ALA 12 HA 0.06 -0.00 0.49 -0.75 4.34 4.13 3k8eA1 ALA 12 HB3 0.13 0.01 0.08 -0.04 1.41 1.59 3k8eA1 SER 13 H -0.02 0.22 0.14 -0.55 8.46 8.25 3k8eA1 SER 13 HA -0.00 0.05 0.47 -0.75 4.49 4.26 3k8eA1 SER 13 HB2 -0.03 0.11 0.01 -0.04 3.95 4.00 3k8eA1 SER 13 HB3 -0.07 0.16 -0.07 -0.04 3.93 3.91 3k8eA1 THR 14 H 0.00 0.14 0.11 -0.55 8.28 7.98 3k8eA1 THR 14 HA -0.01 0.11 0.70 -0.75 4.39 4.43 3k8eA1 THR 14 HB -0.00 0.04 0.05 -0.04 4.32 4.37 3k8eA1 THR 14 HG23 -0.00 0.01 0.06 -0.04 1.22 1.24 3k8eA1 ARG 15 H -0.01 0.14 0.04 -0.55 8.46 8.07 3k8eA1 ARG 15 HA -0.01 -0.02 0.42 -0.75 4.34 3.98 3k8eA1 ARG 15 HB2 -0.02 0.25 0.52 -0.04 1.90 2.61 3k8eA1 ARG 15 HB3 -0.02 -0.11 0.21 -0.04 1.80 1.85 3k8eA1 ARG 15 HG2 -0.01 -0.09 0.05 -0.04 1.67 1.58 3k8eA1 ARG 15 HG3 -0.01 -0.17 -0.36 -0.04 1.67 1.09 3k8eA1 ARG 15 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3k8eA1 ARG 15 HD3 -0.01 0.23 0.14 -0.04 3.22 3.54 3k8eA1 LEU 16 H -0.03 0.25 -0.73 -0.55 8.37 7.31 3k8eA1 LEU 16 HA -0.04 0.21 0.84 -0.75 4.35 4.60 3k8eA1 LEU 16 HB2 -0.05 0.03 -0.02 -0.04 1.64 1.56 3k8eA1 LEU 16 HB3 -0.07 -0.00 -0.05 -0.04 1.64 1.48 3k8eA1 LEU 16 HG -0.03 -0.07 -0.57 -0.04 1.64 0.93 3k8eA1 LEU 16 HD13 -0.03 0.01 -0.36 -0.04 0.93 0.51 3k8eA1 LEU 16 HD23 -0.03 0.02 -0.12 -0.04 0.89 0.72 3k8eA1 PRO 17 HA -0.10 -0.03 0.60 -0.51 4.44 4.40 3k8eA1 GLY 18 H -0.42 0.13 0.28 -0.55 8.43 7.88 3k8eA1 GLY 18 HA2 -1.47 -0.07 0.31 -0.51 4.01 2.27 3k8eA1 GLY 18 HA3 -0.39 0.04 0.30 -0.51 4.01 3.45 3k8eA1 LYS 19 H -0.34 0.37 0.15 -0.55 8.42 8.04 3k8eA1 LYS 19 HA -0.12 0.03 0.05 -0.75 4.32 3.52 3k8eA1 LYS 19 HB2 -0.11 0.14 0.14 -0.04 1.87 2.00 3k8eA1 LYS 19 HB3 -0.10 0.10 0.16 -0.04 1.79 1.92 3k8eA1 LYS 19 HG2 -0.04 -0.05 -0.10 -0.04 1.46 1.23 3k8eA1 LYS 19 HG3 -0.05 -0.06 0.01 -0.04 1.46 1.31 3k8eA1 LYS 19 HD2 -0.03 0.05 0.04 -0.04 1.69 1.70 3k8eA1 LYS 19 HD3 -0.05 0.02 0.03 -0.04 1.68 1.64 3k8eA1 LYS 19 HE2 -0.02 -0.03 0.05 -0.04 2.99 2.95 3k8eA1 LYS 19 HE3 -0.02 0.00 0.03 -0.04 2.99 2.96 3k8eA1 PRO 20 HA -0.01 0.14 0.45 -0.51 4.44 4.51 3k8eA1 PRO 20 HB2 0.05 -0.00 -0.06 -0.04 2.28 2.22 3k8eA1 PRO 20 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 3k8eA1 PRO 20 HG2 0.10 -0.06 -0.17 -0.04 2.03 1.86 3k8eA1 PRO 20 HG3 0.02 0.02 -0.11 -0.04 2.03 1.93 3k8eA1 PRO 20 HD2 -0.25 -0.00 -0.25 -0.04 3.68 3.14 3k8eA1 PRO 20 HD3 -0.17 0.28 0.12 -0.04 3.65 3.85 3k8eA1 LEU 21 H -0.08 0.43 -0.22 -0.55 8.37 7.95 3k8eA1 LEU 21 HA 0.01 0.04 0.60 -0.75 4.35 4.24 3k8eA1 LEU 21 HB2 -0.02 0.08 0.06 -0.04 1.64 1.72 3k8eA1 LEU 21 HB3 0.01 0.01 0.02 -0.04 1.64 1.64 3k8eA1 LEU 21 HG 0.04 0.04 -0.01 -0.04 1.64 1.67 3k8eA1 LEU 21 HD13 0.05 -0.00 -0.14 -0.04 0.93 0.79 3k8eA1 LEU 21 HD23 0.15 -0.03 -0.22 -0.04 0.89 0.75 3k8eA1 VAL 22 H -0.05 0.35 -0.26 -0.55 8.24 7.74 3k8eA1 VAL 22 HA -0.02 0.00 0.46 -0.75 4.13 3.82 3k8eA1 VAL 22 HB -0.03 0.15 0.09 -0.04 2.12 2.28 3k8eA1 VAL 22 HG13 -0.01 -0.03 -0.28 -0.04 0.97 0.61 3k8eA1 VAL 22 HG23 -0.05 -0.00 -0.11 -0.04 0.95 0.74 3k8eA1 ASP 23 H 0.00 0.08 0.15 -0.55 8.40 8.08 3k8eA1 ASP 23 HA 0.03 0.14 0.21 -0.75 4.63 4.26 3k8eA1 ASP 23 HB2 0.01 0.04 0.04 -0.04 2.71 2.76 3k8eA1 ASP 23 HB3 0.01 -0.03 0.10 -0.04 2.70 2.74 3k8eA1 ILE 24 H 0.10 0.86 0.21 -0.55 8.25 8.87 3k8eA1 ILE 24 HA 0.01 0.11 0.80 -0.75 4.18 4.35 3k8eA1 ILE 24 HB 0.04 0.03 0.10 -0.04 1.89 2.02 3k8eA1 ILE 24 HG12 -0.02 0.04 -0.13 -0.04 1.49 1.33 3k8eA1 ILE 24 HG13 0.02 0.04 -0.30 -0.04 1.21 0.94 3k8eA1 ILE 24 HG23 -0.16 0.01 -0.16 -0.04 0.93 0.57 3k8eA1 ILE 24 HD13 -0.07 -0.01 -0.07 -0.04 0.88 0.68 3k8eA1 ASN 25 H 0.02 0.16 -0.02 -0.55 8.53 8.15 3k8eA1 ASN 25 HA 0.03 -0.00 0.31 -0.75 4.76 4.35 3k8eA1 ASN 25 HB2 0.06 0.13 -0.10 -0.04 2.88 2.92 3k8eA1 ASN 25 HB3 0.04 -0.01 0.17 -0.04 2.79 2.95 3k8eA1 ASN 25 HD21 -0.02 0.55 0.12 -0.04 7.03 7.64 3k8eA1 ASN 25 HD22 -0.03 -0.02 -0.08 -0.04 7.74 7.58 3k8eA1 GLY 26 H 0.04 0.01 -0.28 -0.55 8.43 7.66 3k8eA1 GLY 26 HA2 0.02 -0.05 0.23 -0.51 4.01 3.70 3k8eA1 GLY 26 HA3 0.02 0.18 0.41 -0.51 4.01 4.11 3k8eA1 LYS 27 H 0.10 0.45 -0.34 -0.55 8.42 8.07 3k8eA1 LYS 27 HA -0.03 0.21 0.83 -0.75 4.32 4.57 3k8eA1 LYS 27 HB2 -0.41 0.05 -0.03 -0.04 1.87 1.44 3k8eA1 LYS 27 HB3 -0.23 -0.01 0.04 -0.04 1.79 1.55 3k8eA1 LYS 27 HG2 -0.09 0.05 -0.06 -0.04 1.46 1.32 3k8eA1 LYS 27 HG3 -0.07 0.01 -0.29 -0.04 1.46 1.06 3k8eA1 LYS 27 HD2 -0.46 0.00 -0.08 -0.04 1.69 1.12 3k8eA1 LYS 27 HD3 -0.20 -0.02 -0.06 -0.04 1.68 1.36 3k8eA1 LYS 27 HE2 -0.08 -0.00 -0.03 -0.04 2.99 2.83 3k8eA1 LYS 27 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.84 3k8eA1 PRO 28 HA 0.03 0.22 0.36 -0.51 4.44 4.55 3k8eA1 PRO 28 HB2 0.01 -0.18 0.01 -0.04 2.28 2.08 3k8eA1 PRO 28 HB3 0.02 0.05 0.13 -0.04 2.02 2.17 3k8eA1 PRO 28 HG2 -0.00 0.03 0.06 -0.04 2.03 2.08 3k8eA1 PRO 28 HG3 0.01 0.07 0.06 -0.04 2.03 2.12 3k8eA1 PRO 28 HD2 -0.05 0.12 0.21 -0.04 3.68 3.92 3k8eA1 PRO 28 HD3 -0.01 0.20 0.12 -0.04 3.65 3.92 3k8eA1 MET 29 H 0.05 0.55 0.16 -0.55 8.47 8.68 3k8eA1 MET 29 HA 0.17 0.03 0.37 -0.75 4.52 4.34 3k8eA1 MET 29 HB2 0.03 0.07 0.12 -0.04 2.15 2.33 3k8eA1 MET 29 HB3 0.02 0.08 0.19 -0.04 2.03 2.27 3k8eA1 MET 29 HG2 0.03 0.08 -0.21 -0.04 2.63 2.49 3k8eA1 MET 29 HG3 0.02 -0.08 0.01 -0.04 2.56 2.47 3k8eA1 MET 29 HE3 -0.01 -0.04 -0.09 -0.04 2.10 1.92 3k8eA1 ILE 30 H 0.03 0.58 -0.01 -0.55 8.25 8.30 3k8eA1 ILE 30 HA 0.04 0.07 0.48 -0.75 4.18 4.02 3k8eA1 ILE 30 HB 0.03 -0.04 0.15 -0.04 1.89 1.99 3k8eA1 ILE 30 HG12 0.04 -0.04 -0.04 -0.04 1.49 1.42 3k8eA1 ILE 30 HG13 0.03 0.02 -0.05 -0.04 1.21 1.17 3k8eA1 ILE 30 HG23 0.03 0.03 -0.11 -0.04 0.93 0.84 3k8eA1 ILE 30 HD13 0.04 -0.01 0.06 -0.04 0.88 0.94 3k8eA1 VAL 31 H 0.00 0.34 -0.30 -0.55 8.24 7.73 3k8eA1 VAL 31 HA -0.02 0.03 0.44 -0.75 4.13 3.83 3k8eA1 VAL 31 HB -0.11 0.14 0.10 -0.04 2.12 2.21 3k8eA1 VAL 31 HG13 -0.12 0.01 -0.08 -0.04 0.97 0.74 3k8eA1 VAL 31 HG23 -0.02 -0.02 -0.03 -0.04 0.95 0.83 3k8eA1 HIS 32 H 0.03 0.38 -0.18 -0.55 8.41 8.10 3k8eA1 HIS 32 HA 0.00 0.05 0.48 -0.75 4.63 4.41 3k8eA1 HIS 32 HB2 0.00 0.14 0.17 -0.04 3.26 3.53 3k8eA1 HIS 32 HB3 0.00 0.08 0.05 -0.04 3.20 3.29 3k8eA1 HIS 32 HD2 -0.00 -0.02 -0.25 -0.04 6.97 6.65 3k8eA1 HIS 32 HE1 0.00 0.01 -0.02 -0.04 7.75 7.69 3k8eA1 VAL 33 H 0.09 0.38 -0.21 -0.55 8.24 7.95 3k8eA1 VAL 33 HA 0.05 0.10 0.40 -0.75 4.13 3.93 3k8eA1 VAL 33 HB 0.04 0.07 0.05 -0.04 2.12 2.23 3k8eA1 VAL 33 HG13 0.03 0.02 -0.15 -0.04 0.97 0.83 3k8eA1 VAL 33 HG23 0.04 0.04 -0.37 -0.04 0.95 0.62 3k8eA1 LEU 34 H 0.03 0.49 -0.15 -0.55 8.37 8.20 3k8eA1 LEU 34 HA 0.02 -0.04 0.42 -0.75 4.35 4.00 3k8eA1 LEU 34 HB2 0.01 -0.05 0.10 -0.04 1.64 1.67 3k8eA1 LEU 34 HB3 -0.00 0.19 0.19 -0.04 1.64 1.98 3k8eA1 LEU 34 HG 0.00 0.03 -0.22 -0.04 1.64 1.41 3k8eA1 LEU 34 HD13 0.01 -0.02 0.02 -0.04 0.93 0.89 3k8eA1 LEU 34 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 3k8eA1 GLU 35 H 0.01 0.53 -0.22 -0.55 8.60 8.38 3k8eA1 GLU 35 HA 0.01 0.01 0.47 -0.75 4.29 4.03 3k8eA1 GLU 35 HB2 0.03 0.14 0.19 -0.04 2.09 2.41 3k8eA1 GLU 35 HB3 0.03 -0.05 0.01 -0.04 1.99 1.94 3k8eA1 GLU 35 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.28 3k8eA1 GLU 35 HG3 -0.03 0.02 0.02 -0.04 2.34 2.32 3k8eA1 ARG 36 H 0.04 0.50 -0.10 -0.55 8.46 8.36 3k8eA1 ARG 36 HA 0.03 -0.02 0.48 -0.75 4.34 4.08 3k8eA1 ARG 36 HB2 0.03 0.06 0.08 -0.04 1.90 2.03 3k8eA1 ARG 36 HB3 0.03 -0.03 -0.08 -0.04 1.80 1.67 3k8eA1 ARG 36 HG2 0.05 0.23 0.06 -0.04 1.67 1.97 3k8eA1 ARG 36 HG3 0.03 -0.12 -0.16 -0.04 1.67 1.38 3k8eA1 ARG 36 HD2 0.02 0.06 -0.16 -0.04 3.22 3.10 3k8eA1 ARG 36 HD3 0.03 -0.15 -0.00 -0.04 3.22 3.06 3k8eA1 ALA 37 H 0.03 0.59 -0.16 -0.55 8.40 8.32 3k8eA1 ALA 37 HA 0.06 -0.04 0.35 -0.75 4.34 3.96 3k8eA1 ALA 37 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 3k8eA1 ARG 38 H 0.02 0.54 -0.18 -0.55 8.46 8.29 3k8eA1 ARG 38 HA -0.01 0.04 0.39 -0.75 4.34 4.00 3k8eA1 ARG 38 HB2 0.01 0.14 0.18 -0.04 1.90 2.19 3k8eA1 ARG 38 HB3 -0.00 -0.04 -0.04 -0.04 1.80 1.67 3k8eA1 ARG 38 HG2 -0.01 -0.02 0.01 -0.04 1.67 1.61 3k8eA1 ARG 38 HG3 -0.00 0.03 0.03 -0.04 1.67 1.69 3k8eA1 ARG 38 HD2 -0.00 -0.00 -0.09 -0.04 3.22 3.09 3k8eA1 ARG 38 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 3k8eA1 GLU 39 H 0.02 0.50 -0.15 -0.55 8.60 8.42 3k8eA1 GLU 39 HA 0.02 0.02 0.40 -0.75 4.29 3.97 3k8eA1 GLU 39 HB2 0.03 0.15 0.15 -0.04 2.09 2.38 3k8eA1 GLU 39 HB3 0.02 -0.12 0.07 -0.04 1.99 1.93 3k8eA1 GLU 39 HG2 0.02 -0.07 0.06 -0.04 2.34 2.30 3k8eA1 GLU 39 HG3 0.02 0.15 0.11 -0.04 2.34 2.58 3k8eA1 SER 40 H 0.05 0.37 -0.55 -0.55 8.46 7.79 3k8eA1 SER 40 HA 0.09 -0.01 0.45 -0.75 4.49 4.27 3k8eA1 SER 40 HB2 0.22 -0.11 0.09 -0.04 3.95 4.10 3k8eA1 SER 40 HB3 0.11 0.01 0.14 -0.04 3.93 4.15 3k8eA1 GLY 41 H 0.01 0.54 -0.36 -0.55 8.43 8.08 3k8eA1 GLY 41 HA2 -0.03 0.04 0.27 -0.51 4.01 3.79 3k8eA1 GLY 41 HA3 0.03 0.05 0.59 -0.51 4.01 4.17 3k8eA1 ALA 42 H -0.16 0.10 -0.22 -0.55 8.40 7.58 3k8eA1 ALA 42 HA -1.21 0.08 0.47 -0.75 4.34 2.93 3k8eA1 ALA 42 HB3 -0.26 -0.01 0.02 -0.04 1.41 1.11 3k8eA1 GLU 43 H -0.40 0.51 0.39 -0.55 8.60 8.56 3k8eA1 GLU 43 HA -0.12 0.15 0.61 -0.75 4.29 4.18 3k8eA1 GLU 43 HB2 -0.07 -0.04 0.12 -0.04 2.09 2.06 3k8eA1 GLU 43 HB3 -0.14 0.04 0.15 -0.04 1.99 2.00 3k8eA1 GLU 43 HG2 -0.17 0.11 -0.01 -0.04 2.34 2.22 3k8eA1 GLU 43 HG3 -0.07 -0.05 -0.24 -0.04 2.34 1.95 3k8eA1 ARG 44 H -0.14 0.16 0.14 -0.55 8.46 8.06 3k8eA1 ARG 44 HA -0.00 0.17 0.55 -0.75 4.34 4.30 3k8eA1 ARG 44 HB2 0.02 -0.11 0.04 -0.04 1.90 1.81 3k8eA1 ARG 44 HB3 0.10 -0.00 -0.02 -0.04 1.80 1.84 3k8eA1 ARG 44 HG2 0.02 -0.03 -0.48 -0.04 1.67 1.14 3k8eA1 ARG 44 HG3 0.20 -0.02 -0.10 -0.04 1.67 1.71 3k8eA1 ARG 44 HD2 0.04 0.11 0.14 -0.04 3.22 3.47 3k8eA1 ARG 44 HD3 0.07 0.01 -0.03 -0.04 3.22 3.23 3k8eA1 ILE 45 H 0.01 0.23 0.03 -0.55 8.25 7.97 3k8eA1 ILE 45 HA 0.02 0.32 0.90 -0.75 4.18 4.67 3k8eA1 ILE 45 HB 0.01 -0.02 0.15 -0.04 1.89 1.99 3k8eA1 ILE 45 HG12 0.00 -0.05 -0.21 -0.04 1.49 1.19 3k8eA1 ILE 45 HG13 -0.02 0.09 -0.23 -0.04 1.21 1.01 3k8eA1 ILE 45 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 3k8eA1 ILE 45 HD13 -0.03 0.01 -0.27 -0.04 0.88 0.55 3k8eA1 ILE 46 H 0.06 0.70 0.25 -0.55 8.25 8.72 3k8eA1 ILE 46 HA 0.04 0.31 0.83 -0.75 4.18 4.60 3k8eA1 ILE 46 HB 0.11 -0.04 0.04 -0.04 1.89 1.96 3k8eA1 ILE 46 HG12 0.07 0.05 -0.25 -0.04 1.49 1.31 3k8eA1 ILE 46 HG13 0.11 -0.09 -0.31 -0.04 1.21 0.89 3k8eA1 ILE 46 HG23 0.05 -0.02 -0.37 -0.04 0.93 0.55 3k8eA1 ILE 46 HD13 0.18 0.01 -0.15 -0.04 0.88 0.87 3k8eA1 VAL 47 H 0.03 0.62 0.30 -0.55 8.24 8.64 3k8eA1 VAL 47 HA 0.05 0.15 0.88 -0.75 4.13 4.45 3k8eA1 VAL 47 HB 0.03 0.00 0.15 -0.04 2.12 2.26 3k8eA1 VAL 47 HG13 0.05 -0.02 -0.13 -0.04 0.97 0.82 3k8eA1 VAL 47 HG23 0.03 0.03 -0.01 -0.04 0.95 0.96 3k8eA1 ALA 48 H 0.05 0.55 0.27 -0.55 8.40 8.72 3k8eA1 ALA 48 HA 0.03 0.31 0.89 -0.75 4.34 4.82 3k8eA1 ALA 48 HB3 0.04 -0.02 -0.03 -0.04 1.41 1.35 3k8eA1 THR 49 H 0.03 0.58 0.30 -0.55 8.28 8.63 3k8eA1 THR 49 HA 0.07 0.17 0.59 -0.75 4.39 4.47 3k8eA1 THR 49 HB 0.08 0.14 -0.15 -0.04 4.32 4.35 3k8eA1 THR 49 HG23 0.05 0.01 -0.18 -0.04 1.22 1.05 3k8eA1 ASP 50 H 0.05 0.17 0.13 -0.55 8.40 8.20 3k8eA1 ASP 50 HA -0.07 0.23 0.84 -0.75 4.63 4.89 3k8eA1 ASP 50 HB2 -0.16 -0.04 0.11 -0.04 2.71 2.58 3k8eA1 ASP 50 HB3 -0.07 0.21 -0.18 -0.04 2.70 2.62 3k8eA1 HIS 51 H 0.07 0.08 -0.09 -0.55 8.41 7.92 3k8eA1 HIS 51 HA -0.14 0.22 0.91 -0.75 4.63 4.87 3k8eA1 HIS 51 HB2 -0.14 -0.00 0.11 -0.04 3.26 3.19 3k8eA1 HIS 51 HB3 -0.29 -0.09 -0.00 -0.04 3.20 2.78 3k8eA1 HIS 51 HD2 -0.09 -0.04 0.01 -0.04 6.97 6.80 3k8eA1 HIS 51 HE1 -0.35 0.05 -0.01 -0.04 7.75 7.40 3k8eA1 GLU 52 H -0.05 0.25 0.14 -0.55 8.60 8.39 3k8eA1 GLU 52 HA -0.00 0.13 0.38 -0.75 4.29 4.05 3k8eA1 GLU 52 HB2 -0.02 -0.03 0.16 -0.04 2.09 2.16 3k8eA1 GLU 52 HB3 -0.00 0.06 -0.06 -0.04 1.99 1.94 3k8eA1 GLU 52 HG2 -0.04 0.03 0.04 -0.04 2.34 2.33 3k8eA1 GLU 52 HG3 -0.02 0.05 0.02 -0.04 2.34 2.35 3k8eA1 ASP 53 H 0.02 0.09 -0.09 -0.55 8.40 7.87 3k8eA1 ASP 53 HA 0.03 0.12 0.35 -0.75 4.63 4.39 3k8eA1 ASP 53 HB2 0.07 0.09 0.02 -0.04 2.71 2.85 3k8eA1 ASP 53 HB3 0.04 0.04 0.08 -0.04 2.70 2.81 3k8eA1 VAL 54 H 0.08 0.05 -0.37 -0.55 8.24 7.44 3k8eA1 VAL 54 HA 0.08 0.11 0.45 -0.75 4.13 4.01 3k8eA1 VAL 54 HB 0.11 0.03 0.04 -0.04 2.12 2.26 3k8eA1 VAL 54 HG13 0.07 0.02 -0.22 -0.04 0.97 0.80 3k8eA1 VAL 54 HG23 0.19 -0.01 -0.07 -0.04 0.95 1.02 3k8eA1 ALA 55 H 0.04 0.38 -0.14 -0.55 8.40 8.14 3k8eA1 ALA 55 HA 0.03 0.04 0.33 -0.75 4.34 3.98 3k8eA1 ALA 55 HB3 0.01 0.03 0.03 -0.04 1.41 1.45 3k8eA1 ARG 56 H 0.02 0.44 -0.21 -0.55 8.46 8.16 3k8eA1 ARG 56 HA 0.01 0.07 0.46 -0.75 4.34 4.12 3k8eA1 ARG 56 HB2 0.02 0.03 0.09 -0.04 1.90 1.99 3k8eA1 ARG 56 HB3 0.01 0.01 0.02 -0.04 1.80 1.80 3k8eA1 ARG 56 HG2 0.00 0.01 -0.01 -0.04 1.67 1.63 3k8eA1 ARG 56 HG3 0.01 0.01 -0.02 -0.04 1.67 1.63 3k8eA1 ARG 56 HD2 0.01 0.01 -0.03 -0.04 3.22 3.17 3k8eA1 ARG 56 HD3 0.00 -0.03 -0.05 -0.04 3.22 3.10 3k8eA1 ALA 57 H 0.03 0.34 -0.17 -0.55 8.40 8.05 3k8eA1 ALA 57 HA 0.01 0.05 0.49 -0.75 4.34 4.14 3k8eA1 ALA 57 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 3k8eA1 VAL 58 H 0.02 0.48 -0.16 -0.55 8.24 8.02 3k8eA1 VAL 58 HA 0.01 0.02 0.37 -0.75 4.13 3.78 3k8eA1 VAL 58 HB 0.02 0.07 0.03 -0.04 2.12 2.21 3k8eA1 VAL 58 HG13 0.01 0.05 -0.27 -0.04 0.97 0.72 3k8eA1 VAL 58 HG23 0.03 0.00 -0.07 -0.04 0.95 0.87 3k8eA1 GLU 59 H 0.01 0.47 -0.13 -0.55 8.60 8.40 3k8eA1 GLU 59 HA 0.00 0.15 0.49 -0.75 4.29 4.18 3k8eA1 GLU 59 HB2 0.00 0.02 0.18 -0.04 2.09 2.25 3k8eA1 GLU 59 HB3 0.00 -0.05 0.03 -0.04 1.99 1.94 3k8eA1 GLU 59 HG2 0.00 0.05 0.06 -0.04 2.34 2.41 3k8eA1 GLU 59 HG3 0.01 0.03 0.08 -0.04 2.34 2.42 3k8eA1 ALA 60 H 0.00 0.70 -0.03 -0.55 8.40 8.53 3k8eA1 ALA 60 HA -0.00 -0.01 0.54 -0.75 4.34 4.11 3k8eA1 ALA 60 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 3k8eA1 ALA 61 H -0.01 0.35 -0.31 -0.55 8.40 7.89 3k8eA1 ALA 61 HA -0.02 0.08 0.66 -0.75 4.34 4.31 3k8eA1 ALA 61 HB3 -0.02 -0.01 0.13 -0.04 1.41 1.47 3k8eA1 GLY 62 H -0.00 0.51 -0.50 -0.55 8.43 7.89 3k8eA1 GLY 62 HA2 -0.00 0.01 0.31 -0.51 4.01 3.82 3k8eA1 GLY 62 HA3 -0.00 0.03 0.58 -0.51 4.01 4.10 3k8eA1 GLY 63 H 0.00 0.61 0.00 -0.55 8.43 8.49 3k8eA1 GLY 63 HA2 0.00 0.11 0.64 -0.51 4.01 4.25 3k8eA1 GLY 63 HA3 0.01 -0.04 0.19 -0.51 4.01 3.65 3k8eA1 GLU 64 H 0.01 0.22 0.23 -0.55 8.60 8.51 3k8eA1 GLU 64 HA 0.01 0.08 0.71 -0.75 4.29 4.34 3k8eA1 GLU 64 HB2 0.02 0.03 0.13 -0.04 2.09 2.23 3k8eA1 GLU 64 HB3 0.03 0.04 0.07 -0.04 1.99 2.09 3k8eA1 GLU 64 HG2 0.01 0.03 -0.11 -0.04 2.34 2.23 3k8eA1 GLU 64 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 3k8eA1 VAL 65 H 0.01 0.22 0.20 -0.55 8.24 8.12 3k8eA1 VAL 65 HA 0.02 0.23 0.98 -0.75 4.13 4.61 3k8eA1 VAL 65 HB 0.01 0.00 0.08 -0.04 2.12 2.16 3k8eA1 VAL 65 HG13 0.01 -0.03 -0.23 -0.04 0.97 0.67 3k8eA1 VAL 65 HG23 0.02 0.01 -0.13 -0.04 0.95 0.81 3k8eA1 CYS 66 H 0.02 0.65 0.24 -0.55 8.50 8.85 3k8eA1 CYS 66 HA -0.01 0.16 0.81 -0.75 4.58 4.78 3k8eA1 CYS 66 HB2 0.01 0.03 -0.13 -0.04 2.97 2.83 3k8eA1 CYS 66 HB3 0.01 -0.07 -0.01 -0.04 2.97 2.87 3k8eA1 MET 67 H -0.01 0.17 0.07 -0.55 8.47 8.15 3k8eA1 MET 67 HA -0.01 0.33 0.66 -0.75 4.52 4.75 3k8eA1 MET 67 HB2 -0.02 -0.02 0.10 -0.04 2.15 2.17 3k8eA1 MET 67 HB3 -0.03 0.00 0.01 -0.04 2.03 1.97 3k8eA1 MET 67 HG2 -0.03 -0.04 -0.05 -0.04 2.63 2.47 3k8eA1 MET 67 HG3 -0.03 0.05 0.05 -0.04 2.56 2.59 3k8eA1 MET 67 HE3 -0.01 0.00 -0.09 -0.04 2.10 1.97 3k8eA1 THR 68 H -0.02 0.30 0.05 -0.55 8.28 8.06 3k8eA1 THR 68 HA -0.02 0.19 0.72 -0.75 4.39 4.53 3k8eA1 THR 68 HB -0.01 -0.01 0.00 -0.04 4.32 4.27 3k8eA1 THR 68 HG23 0.00 0.05 -0.20 -0.04 1.22 1.03 3k8eA1 ARG 69 H -0.03 0.12 0.06 -0.55 8.46 8.06 3k8eA1 ARG 69 HA -0.05 0.07 0.47 -0.75 4.34 4.07 3k8eA1 ARG 69 HB2 -0.03 0.03 0.06 -0.04 1.90 1.92 3k8eA1 ARG 69 HB3 -0.04 -0.02 -0.10 -0.04 1.80 1.59 3k8eA1 ARG 69 HG2 -0.04 -0.05 0.03 -0.04 1.67 1.57 3k8eA1 ARG 69 HG3 -0.03 0.03 -0.03 -0.04 1.67 1.60 3k8eA1 ARG 69 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.16 3k8eA1 ARG 69 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.17 3k8eA1 ALA 70 H -0.08 0.09 0.15 -0.55 8.40 8.02 3k8eA1 ALA 70 HA -0.11 0.07 0.46 -0.75 4.34 4.01 3k8eA1 ALA 70 HB3 -0.14 -0.01 0.12 -0.04 1.41 1.34 3k8eA1 ASP 71 H -0.10 0.02 -0.01 -0.55 8.40 7.77 3k8eA1 ASP 71 HA -0.14 -0.05 0.31 -0.75 4.63 4.00 3k8eA1 HIS 72 H -0.43 -0.06 0.08 -0.55 8.41 7.45 3k8eA1 HIS 72 HA 0.02 0.05 0.38 -0.75 4.63 4.31 3k8eA1 HIS 72 HB2 0.01 -0.01 0.11 -0.04 3.26 3.33 3k8eA1 HIS 72 HB3 0.02 -0.01 0.04 -0.04 3.20 3.21 3k8eA1 HIS 72 HD2 0.01 -0.00 0.04 -0.04 6.97 6.97 3k8eA1 HIS 72 HE1 0.02 -0.02 0.01 -0.04 7.75 7.72 3k8eA1 GLN 73 H 0.08 0.16 0.19 -0.55 8.47 8.35 3k8eA1 GLN 73 HA 0.05 0.12 1.01 -0.75 4.36 4.78 3k8eA1 GLN 73 HB2 0.02 0.06 -0.08 -0.04 2.15 2.11 3k8eA1 GLN 73 HB3 0.02 -0.01 -0.09 -0.04 2.02 1.90 3k8eA1 GLN 73 HG2 0.01 -0.14 -0.01 -0.04 2.40 2.23 3k8eA1 GLN 73 HG3 0.02 0.29 -0.18 -0.04 2.39 2.47 3k8eA1 GLN 73 HE21 -0.01 -0.09 -0.13 -0.04 6.97 6.70 3k8eA1 GLN 73 HE22 -0.00 -0.09 -0.32 -0.04 7.69 7.23 3k8eA1 SER 74 H 0.03 0.14 0.18 -0.55 8.46 8.27 3k8eA1 SER 74 HA 0.04 0.17 0.66 -0.75 4.49 4.60 3k8eA1 SER 74 HB2 0.03 -0.06 0.17 -0.04 3.95 4.05 3k8eA1 SER 74 HB3 0.03 0.14 0.15 -0.04 3.93 4.21 3k8eA1 GLY 75 H 0.04 0.20 0.18 -0.55 8.43 8.30 3k8eA1 GLY 75 HA2 0.04 0.15 0.39 -0.51 4.01 4.07 3k8eA1 GLY 75 HA3 0.04 0.12 0.32 -0.51 4.01 3.98 3k8eA1 THR 76 H 0.01 0.04 -0.19 -0.55 8.28 7.59 3k8eA1 THR 76 HA -0.06 0.16 0.49 -0.75 4.39 4.23 3k8eA1 THR 76 HB 0.00 -0.04 0.04 -0.04 4.32 4.27 3k8eA1 THR 76 HG23 -0.18 0.04 -0.18 -0.04 1.22 0.86 3k8eA1 GLU 77 H 0.01 0.03 -0.16 -0.55 8.60 7.93 3k8eA1 GLU 77 HA -0.02 0.13 0.54 -0.75 4.29 4.18 3k8eA1 GLU 77 HB2 0.01 0.00 0.11 -0.04 2.09 2.17 3k8eA1 GLU 77 HB3 -0.00 0.07 0.02 -0.04 1.99 2.04 3k8eA1 GLU 77 HG2 -0.01 0.12 0.05 -0.04 2.34 2.47 3k8eA1 GLU 77 HG3 0.02 -0.11 0.05 -0.04 2.34 2.25 3k8eA1 ARG 78 H 0.01 0.43 -0.32 -0.55 8.46 8.02 3k8eA1 ARG 78 HA 0.00 0.03 0.40 -0.75 4.34 4.02 3k8eA1 ARG 78 HB2 0.02 0.04 0.05 -0.04 1.90 1.98 3k8eA1 ARG 78 HB3 0.02 -0.03 -0.11 -0.04 1.80 1.65 3k8eA1 ARG 78 HG2 0.01 -0.05 -0.08 -0.04 1.67 1.52 3k8eA1 ARG 78 HG3 0.02 0.02 -0.12 -0.04 1.67 1.54 3k8eA1 ARG 78 HD2 0.04 -0.01 -0.23 -0.04 3.22 2.98 3k8eA1 ARG 78 HD3 0.04 -0.01 -0.12 -0.04 3.22 3.10 3k8eA1 LEU 79 H -0.00 0.41 -0.26 -0.55 8.37 7.96 3k8eA1 LEU 79 HA 0.03 0.03 0.50 -0.75 4.35 4.15 3k8eA1 LEU 79 HB2 -0.06 0.09 0.16 -0.04 1.64 1.78 3k8eA1 LEU 79 HB3 -0.04 -0.02 -0.11 -0.04 1.64 1.43 3k8eA1 LEU 79 HG 0.05 -0.03 -0.03 -0.04 1.64 1.59 3k8eA1 LEU 79 HD13 0.06 0.05 -0.12 -0.04 0.93 0.88 3k8eA1 LEU 79 HD23 0.10 0.01 -0.09 -0.04 0.89 0.87 3k8eA1 ALA 80 H -0.05 0.49 -0.22 -0.55 8.40 8.07 3k8eA1 ALA 80 HA -0.06 0.01 0.33 -0.75 4.34 3.87 3k8eA1 ALA 80 HB3 -0.06 0.06 0.08 -0.04 1.41 1.45 3k8eA1 GLU 81 H -0.02 0.38 -0.36 -0.55 8.60 8.06 3k8eA1 GLU 81 HA -0.03 0.03 0.20 -0.75 4.29 3.74 3k8eA1 GLU 81 HB2 -0.02 0.09 0.10 -0.04 2.09 2.22 3k8eA1 GLU 81 HB3 -0.01 0.05 -0.01 -0.04 1.99 1.97 3k8eA1 GLU 81 HG2 -0.03 -0.00 0.05 -0.04 2.34 2.32 3k8eA1 GLU 81 HG3 -0.02 0.01 0.01 -0.04 2.34 2.29 3k8eA1 VAL 82 H 0.00 0.40 -0.28 -0.55 8.24 7.81 3k8eA1 VAL 82 HA -0.02 0.02 0.39 -0.75 4.13 3.77 3k8eA1 VAL 82 HB 0.05 0.10 0.05 -0.04 2.12 2.29 3k8eA1 VAL 82 HG13 0.08 -0.01 -0.19 -0.04 0.97 0.80 3k8eA1 VAL 82 HG23 0.02 0.06 -0.07 -0.04 0.95 0.93 3k8eA1 VAL 83 H 0.03 0.57 -0.21 -0.55 8.24 8.08 3k8eA1 VAL 83 HA 0.14 -0.01 0.41 -0.75 4.13 3.92 3k8eA1 VAL 83 HB 0.03 0.16 0.12 -0.04 2.12 2.39 3k8eA1 VAL 83 HG13 0.07 0.01 -0.17 -0.04 0.97 0.83 3k8eA1 VAL 83 HG23 0.18 -0.01 -0.05 -0.04 0.95 1.02 3k8eA1 GLU 84 H -0.03 0.49 -0.18 -0.55 8.60 8.34 3k8eA1 GLU 84 HA -0.04 0.04 0.50 -0.75 4.29 4.04 3k8eA1 GLU 84 HB2 -0.03 0.11 0.12 -0.04 2.09 2.24 3k8eA1 GLU 84 HB3 -0.04 0.01 -0.03 -0.04 1.99 1.89 3k8eA1 GLU 84 HG2 -0.03 -0.02 0.00 -0.04 2.34 2.26 3k8eA1 GLU 84 HG3 -0.03 -0.03 -0.02 -0.04 2.34 2.22 3k8eA1 LYS 85 H -0.06 0.56 -0.04 -0.55 8.42 8.32 3k8eA1 LYS 85 HA -0.07 0.02 0.37 -0.75 4.32 3.88 3k8eA1 LYS 85 HB2 -0.06 0.03 0.15 -0.04 1.87 1.95 3k8eA1 LYS 85 HB3 -0.07 -0.04 0.02 -0.04 1.79 1.67 3k8eA1 LYS 85 HG2 -0.04 -0.04 0.03 -0.04 1.46 1.37 3k8eA1 LYS 85 HG3 -0.04 0.03 0.04 -0.04 1.46 1.44 3k8eA1 LYS 85 HD2 -0.03 -0.07 -0.00 -0.04 1.69 1.55 3k8eA1 LYS 85 HD3 -0.03 -0.00 -0.08 -0.04 1.68 1.53 3k8eA1 LYS 85 HE2 -0.03 -0.00 0.04 -0.04 2.99 2.96 3k8eA1 LYS 85 HE3 -0.04 0.00 0.02 -0.04 2.99 2.93 3k8eA1 CYS 86 H -0.23 0.51 -0.27 -0.55 8.50 7.97 3k8eA1 CYS 86 HA -0.26 0.10 0.60 -0.75 4.58 4.26 3k8eA1 CYS 86 HB2 -1.11 0.02 -0.01 -0.04 2.97 1.83 3k8eA1 CYS 86 HB3 -1.08 -0.05 -0.00 -0.04 2.97 1.80 3k8eA1 ALA 87 H -0.20 0.28 -0.43 -0.55 8.40 7.50 3k8eA1 ALA 87 HA -0.08 0.05 0.31 -0.75 4.34 3.86 3k8eA1 ALA 87 HB3 -0.07 0.02 -0.06 -0.04 1.41 1.25 3k8eA1 PHE 88 H -0.20 0.19 -0.14 -0.55 8.34 7.64 3k8eA1 PHE 88 HA 0.01 0.06 0.55 -0.75 4.62 4.49 3k8eA1 PHE 88 HB2 0.01 -0.04 0.01 -0.04 3.15 3.09 3k8eA1 PHE 88 HB3 0.02 0.01 -0.02 -0.04 3.06 3.03 3k8eA1 PHE 88 HD2 0.01 -0.02 -0.04 -0.04 7.28 7.19 3k8eA1 PHE 88 HE2 0.01 -0.01 -0.13 -0.04 7.38 7.21 3k8eA1 PHE 88 HZ 0.01 -0.03 -0.12 -0.04 7.32 7.13 3k8eA1 SER 89 H 0.18 0.11 0.16 -0.55 8.46 8.37 3k8eA1 SER 89 HA 0.07 0.12 0.49 -0.75 4.49 4.41 3k8eA1 SER 89 HB2 0.05 -0.03 0.09 -0.04 3.95 4.03 3k8eA1 SER 89 HB3 0.07 0.12 0.14 -0.04 3.93 4.21 3k8eA1 ASP 90 H 0.05 0.18 0.14 -0.55 8.40 8.22 3k8eA1 ASP 90 HA 0.06 0.06 0.19 -0.75 4.63 4.19 3k8eA1 ASP 90 HB2 0.05 0.01 0.11 -0.04 2.71 2.84 3k8eA1 ASP 90 HB3 0.05 -0.01 0.01 -0.04 2.70 2.71 3k8eA1 ASP 91 H 0.05 0.06 -0.31 -0.55 8.40 7.65 3k8eA1 ASP 91 HA 0.05 0.14 0.69 -0.75 4.63 4.75 3k8eA1 ASP 91 HB2 0.03 0.09 0.13 -0.04 2.71 2.92 3k8eA1 ASP 91 HB3 0.04 -0.05 0.03 -0.04 2.70 2.68 3k8eA1 THR 92 H 0.04 0.48 -0.22 -0.55 8.28 8.04 3k8eA1 THR 92 HA -0.01 0.09 0.58 -0.75 4.39 4.29 3k8eA1 THR 92 HB -0.06 -0.06 0.04 -0.04 4.32 4.20 3k8eA1 THR 92 HG23 -0.40 0.03 -0.12 -0.04 1.22 0.68 3k8eA1 VAL 93 H 0.01 0.24 0.28 -0.55 8.24 8.22 3k8eA1 VAL 93 HA 0.04 0.13 0.72 -0.75 4.13 4.26 3k8eA1 VAL 93 HB 0.09 0.12 0.32 -0.04 2.12 2.60 3k8eA1 VAL 93 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 3k8eA1 VAL 93 HG23 0.02 0.02 0.05 -0.04 0.95 1.00 3k8eA1 ILE 94 H 0.09 0.77 0.43 -0.55 8.25 8.99 3k8eA1 ILE 94 HA 0.04 0.23 0.96 -0.75 4.18 4.65 3k8eA1 ILE 94 HB 0.20 0.03 0.07 -0.04 1.89 2.15 3k8eA1 ILE 94 HG12 -0.02 0.09 -0.33 -0.04 1.49 1.19 3k8eA1 ILE 94 HG13 0.05 -0.06 -0.15 -0.04 1.21 1.01 3k8eA1 ILE 94 HG23 0.14 -0.03 -0.25 -0.04 0.93 0.74 3k8eA1 ILE 94 HD13 -0.24 0.01 -0.16 -0.04 0.88 0.45 3k8eA1 VAL 95 H 0.13 0.73 0.46 -0.55 8.24 9.01 3k8eA1 VAL 95 HA 0.03 0.30 1.22 -0.75 4.13 4.92 3k8eA1 VAL 95 HB 0.12 -0.05 0.09 -0.04 2.12 2.24 3k8eA1 VAL 95 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.77 3k8eA1 VAL 95 HG23 -0.09 0.02 -0.17 -0.04 0.95 0.67 3k8eA1 ASN 96 H 0.08 0.58 0.29 -0.55 8.53 8.93 3k8eA1 ASN 96 HA 0.12 0.30 0.90 -0.75 4.76 5.32 3k8eA1 ASN 96 HB2 0.29 -0.01 0.03 -0.04 2.88 3.14 3k8eA1 ASN 96 HB3 0.23 -0.07 0.21 -0.04 2.79 3.12 3k8eA1 ASN 96 HD21 0.11 -0.09 -0.14 -0.04 7.03 6.87 3k8eA1 ASN 96 HD22 0.18 -0.02 -0.10 -0.04 7.74 7.75 3k8eA1 VAL 97 H 0.07 0.51 0.25 -0.55 8.24 8.52 3k8eA1 VAL 97 HA 0.02 0.10 0.93 -0.75 4.13 4.43 3k8eA1 VAL 97 HB 0.05 -0.02 0.01 -0.04 2.12 2.12 3k8eA1 VAL 97 HG13 0.02 0.06 -0.12 -0.04 0.97 0.89 3k8eA1 VAL 97 HG23 0.05 0.02 -0.18 -0.04 0.95 0.79 3k8eA1 GLN 98 H 0.02 0.17 0.15 -0.55 8.47 8.26 3k8eA1 GLN 98 HA 0.04 0.07 0.33 -0.75 4.36 4.06 3k8eA1 GLN 98 HB2 0.01 0.00 0.07 -0.04 2.15 2.18 3k8eA1 GLN 98 HB3 0.02 -0.10 0.08 -0.04 2.02 1.98 3k8eA1 GLN 98 HG2 0.05 -0.03 0.07 -0.04 2.40 2.45 3k8eA1 GLN 98 HG3 0.03 0.17 0.15 -0.04 2.39 2.70 3k8eA1 GLN 98 HE21 0.00 0.01 0.03 -0.04 6.97 6.98 3k8eA1 GLN 98 HE22 0.02 -0.03 0.04 -0.04 7.69 7.68 3k8eA1 GLY 99 H 0.03 0.19 0.08 -0.55 8.43 8.18 3k8eA1 GLY 99 HA2 0.03 0.20 0.41 -0.51 4.01 4.14 3k8eA1 GLY 99 HA3 0.03 -0.02 0.24 -0.51 4.01 3.75 3k8eA1 ASP 100 H 0.01 0.04 -0.42 -0.55 8.40 7.49 3k8eA1 ASP 100 HA 0.00 0.27 0.82 -0.75 4.63 4.97 3k8eA1 ASP 100 HB2 -0.01 0.11 0.22 -0.04 2.71 2.99 3k8eA1 ASP 100 HB3 -0.00 0.03 0.03 -0.04 2.70 2.72 3k8eA1 GLU 101 H 0.01 0.24 -0.49 -0.55 8.60 7.82 3k8eA1 GLU 101 HA -0.01 0.19 0.81 -0.75 4.29 4.52 3k8eA1 GLU 101 HB2 0.00 0.14 0.09 -0.04 2.09 2.28 3k8eA1 GLU 101 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.98 3k8eA1 GLU 101 HG2 -0.02 0.11 -0.30 -0.04 2.34 2.10 3k8eA1 GLU 101 HG3 -0.01 -0.14 -0.34 -0.04 2.34 1.81 3k8eA1 PRO 102 HA 0.05 0.08 0.16 -0.51 4.44 4.22 3k8eA1 PRO 102 HB2 -0.13 0.09 -0.06 -0.04 2.28 2.14 3k8eA1 PRO 102 HB3 0.01 0.07 0.06 -0.04 2.02 2.11 3k8eA1 PRO 102 HG2 -0.06 0.05 -0.08 -0.04 2.03 1.90 3k8eA1 PRO 102 HG3 -0.05 0.04 -0.06 -0.04 2.03 1.93 3k8eA1 PRO 102 HD2 -0.02 0.19 -0.13 -0.04 3.68 3.68 3k8eA1 PRO 102 HD3 -0.00 0.08 -0.28 -0.04 3.65 3.41 3k8eA1 MET 103 H -0.02 0.02 -0.53 -0.55 8.47 7.39 3k8eA1 MET 103 HA -0.02 0.27 0.77 -0.75 4.52 4.79 3k8eA1 MET 103 HB2 -0.03 -0.01 -0.09 -0.04 2.15 1.98 3k8eA1 MET 103 HB3 -0.03 -0.02 0.08 -0.04 2.03 2.02 3k8eA1 MET 103 HG2 -0.06 0.13 -0.24 -0.04 2.63 2.42 3k8eA1 MET 103 HG3 -0.06 -0.05 -0.19 -0.04 2.56 2.22 3k8eA1 MET 103 HE3 -0.07 0.03 -0.01 -0.04 2.10 2.02 3k8eA1 ILE 104 H -0.00 0.33 -0.27 -0.55 8.25 7.76 3k8eA1 ILE 104 HA -0.02 0.03 0.32 -0.75 4.18 3.76 3k8eA1 ILE 104 HB -0.01 -0.03 0.06 -0.04 1.89 1.87 3k8eA1 ILE 104 HG12 -0.01 0.08 -0.15 -0.04 1.49 1.37 3k8eA1 ILE 104 HG13 -0.03 -0.01 0.03 -0.04 1.21 1.17 3k8eA1 ILE 104 HG23 0.01 0.02 -0.12 -0.04 0.93 0.80 3k8eA1 ILE 104 HD13 -0.03 -0.02 -0.06 -0.04 0.88 0.73 3k8eA1 PRO 105 HA 0.00 0.13 0.61 -0.51 4.44 4.67 3k8eA1 PRO 105 HB2 -0.01 -0.22 0.03 -0.04 2.28 2.03 3k8eA1 PRO 105 HB3 -0.01 0.06 0.06 -0.04 2.02 2.10 3k8eA1 PRO 105 HG2 -0.02 0.05 -0.10 -0.04 2.03 1.92 3k8eA1 PRO 105 HG3 -0.01 0.13 0.01 -0.04 2.03 2.11 3k8eA1 PRO 105 HD2 -0.02 0.03 0.17 -0.04 3.68 3.82 3k8eA1 PRO 105 HD3 -0.02 0.18 0.21 -0.04 3.65 3.99 3k8eA1 ALA 106 H 0.01 0.24 0.14 -0.55 8.40 8.24 3k8eA1 ALA 106 HA 0.03 0.12 0.34 -0.75 4.34 4.07 3k8eA1 ALA 106 HB3 0.03 0.05 -0.11 -0.04 1.41 1.34 3k8eA1 THR 107 H 0.00 0.06 -0.34 -0.55 8.28 7.45 3k8eA1 THR 107 HA 0.00 0.15 0.33 -0.75 4.39 4.11 3k8eA1 THR 107 HB -0.01 0.03 -0.06 -0.04 4.32 4.24 3k8eA1 THR 107 HG23 0.00 0.02 -0.01 -0.04 1.22 1.19 3k8eA1 ILE 108 H -0.02 0.23 -0.25 -0.55 8.25 7.66 3k8eA1 ILE 108 HA -0.04 0.03 0.51 -0.75 4.18 3.92 3k8eA1 ILE 108 HB -0.05 -0.03 0.06 -0.04 1.89 1.83 3k8eA1 ILE 108 HG12 -0.03 0.19 0.03 -0.04 1.49 1.64 3k8eA1 ILE 108 HG13 -0.04 0.02 -0.30 -0.04 1.21 0.84 3k8eA1 ILE 108 HG23 -0.03 0.01 0.02 -0.04 0.93 0.89 3k8eA1 ILE 108 HD13 -0.05 0.00 -0.01 -0.04 0.88 0.78 3k8eA1 ILE 109 H -0.01 0.32 -0.34 -0.55 8.25 7.66 3k8eA1 ILE 109 HA -0.05 0.02 0.41 -0.75 4.18 3.81 3k8eA1 ILE 109 HB 0.05 0.19 0.11 -0.04 1.89 2.19 3k8eA1 ILE 109 HG12 0.02 -0.05 -0.09 -0.04 1.49 1.32 3k8eA1 ILE 109 HG13 0.00 0.03 -0.10 -0.04 1.21 1.10 3k8eA1 ILE 109 HG23 0.11 -0.00 -0.18 -0.04 0.93 0.82 3k8eA1 ILE 109 HD13 0.05 0.01 -0.20 -0.04 0.88 0.70 3k8eA1 ARG 110 H -0.03 0.47 -0.14 -0.55 8.46 8.21 3k8eA1 ARG 110 HA -0.38 0.04 0.39 -0.75 4.34 3.63 3k8eA1 ARG 110 HB2 0.02 0.14 0.17 -0.04 1.90 2.19 3k8eA1 ARG 110 HB3 -0.04 0.05 0.08 -0.04 1.80 1.85 3k8eA1 ARG 110 HG2 -0.02 -0.08 -0.05 -0.04 1.67 1.47 3k8eA1 ARG 110 HG3 0.01 -0.00 0.05 -0.04 1.67 1.69 3k8eA1 ARG 110 HD2 0.08 0.09 0.04 -0.04 3.22 3.40 3k8eA1 ARG 110 HD3 0.04 -0.10 -0.01 -0.04 3.22 3.11 3k8eA1 GLN 111 H -0.08 0.46 -0.18 -0.55 8.47 8.12 3k8eA1 GLN 111 HA -0.07 0.02 0.36 -0.75 4.36 3.91 3k8eA1 GLN 111 HB2 -0.05 0.08 0.12 -0.04 2.15 2.26 3k8eA1 GLN 111 HB3 -0.06 0.07 0.12 -0.04 2.02 2.12 3k8eA1 GLN 111 HG2 -0.04 0.00 -0.20 -0.04 2.40 2.12 3k8eA1 GLN 111 HG3 -0.04 0.01 0.01 -0.04 2.39 2.33 3k8eA1 GLN 111 HE21 -0.03 0.48 -0.00 -0.04 6.97 7.38 3k8eA1 GLN 111 HE22 -0.02 -0.02 -0.05 -0.04 7.69 7.55 3k8eA1 VAL 112 H -0.11 0.49 -0.25 -0.55 8.24 7.82 3k8eA1 VAL 112 HA -0.07 0.02 0.27 -0.75 4.13 3.59 3k8eA1 VAL 112 HB -0.13 0.13 -0.06 -0.04 2.12 2.02 3k8eA1 VAL 112 HG13 -0.10 -0.04 -0.33 -0.04 0.97 0.46 3k8eA1 VAL 112 HG23 -0.09 0.05 -0.13 -0.04 0.95 0.74 3k8eA1 ALA 113 H -0.29 0.40 -0.31 -0.55 8.40 7.66 3k8eA1 ALA 113 HA -0.23 -0.01 0.37 -0.75 4.34 3.72 3k8eA1 ALA 113 HB3 -0.86 0.04 0.01 -0.04 1.41 0.57 3k8eA1 ASP 114 H -0.20 0.69 -0.08 -0.55 8.40 8.27 3k8eA1 ASP 114 HA -0.08 0.02 0.41 -0.75 4.63 4.23 3k8eA1 ASP 114 HB2 -0.08 0.08 0.09 -0.04 2.71 2.76 3k8eA1 ASP 114 HB3 -0.05 -0.06 -0.01 -0.04 2.70 2.54 3k8eA1 ASN 115 H -0.08 0.59 -0.18 -0.55 8.53 8.32 3k8eA1 ASN 115 HA -0.07 0.01 0.38 -0.75 4.76 4.33 3k8eA1 ASN 115 HB2 -0.02 0.11 0.09 -0.04 2.88 3.01 3k8eA1 ASN 115 HB3 0.05 -0.08 -0.08 -0.04 2.79 2.64 3k8eA1 ASN 115 HD21 -0.01 -0.07 -0.04 -0.04 7.03 6.87 3k8eA1 ASN 115 HD22 -0.03 -0.05 -0.08 -0.04 7.74 7.54 3k8eA1 LEU 116 H -0.07 0.41 -0.39 -0.55 8.37 7.78 3k8eA1 LEU 116 HA -0.03 -0.02 0.33 -0.75 4.35 3.88 3k8eA1 LEU 116 HB2 -0.06 0.06 0.05 -0.04 1.64 1.65 3k8eA1 LEU 116 HB3 -0.05 0.12 0.07 -0.04 1.64 1.73 3k8eA1 LEU 116 HG -0.02 -0.11 -0.35 -0.04 1.64 1.11 3k8eA1 LEU 116 HD13 0.00 -0.01 -0.24 -0.04 0.93 0.64 3k8eA1 LEU 116 HD23 -0.03 -0.01 -0.25 -0.04 0.89 0.56 3k8eA1 ALA 117 H -0.05 0.47 -0.04 -0.55 8.40 8.22 3k8eA1 ALA 117 HA -0.01 0.03 0.34 -0.75 4.34 3.95 3k8eA1 ALA 117 HB3 -0.02 -0.00 0.10 -0.04 1.41 1.46 3k8eA1 GLN 118 H -0.05 0.38 -0.35 -0.55 8.47 7.91 3k8eA1 GLN 118 HA -0.02 0.05 0.41 -0.75 4.36 4.04 3k8eA1 GLN 118 HB2 -0.03 -0.10 0.12 -0.04 2.15 2.10 3k8eA1 GLN 118 HB3 -0.04 0.04 0.07 -0.04 2.02 2.06 3k8eA1 GLN 118 HG2 -0.09 0.21 -0.10 -0.04 2.40 2.38 3k8eA1 GLN 118 HG3 -0.08 -0.10 -0.11 -0.04 2.39 2.07 3k8eA1 GLN 118 HE21 -0.03 -0.06 -0.05 -0.04 6.97 6.78 3k8eA1 GLN 118 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.59 3k8eA1 ARG 119 H -0.03 0.49 -0.49 -0.55 8.46 7.87 3k8eA1 ARG 119 HA -0.02 0.10 0.82 -0.75 4.34 4.49 3k8eA1 ARG 119 HB2 -0.10 0.27 -0.03 -0.04 1.90 2.00 3k8eA1 ARG 119 HB3 -0.00 -0.17 -0.03 -0.04 1.80 1.55 3k8eA1 ARG 119 HG2 0.03 -0.12 0.06 -0.04 1.67 1.60 3k8eA1 ARG 119 HG3 -0.09 0.12 -0.02 -0.04 1.67 1.64 3k8eA1 ARG 119 HD2 -0.22 -0.09 -0.06 -0.04 3.22 2.81 3k8eA1 ARG 119 HD3 -0.30 -0.03 -0.03 -0.04 3.22 2.82 3k8eA1 GLN 120 H 0.03 0.10 0.06 -0.55 8.47 8.11 3k8eA1 GLN 120 HA 0.01 0.28 0.85 -0.75 4.36 4.75 3k8eA1 GLN 120 HB2 0.01 0.04 0.03 -0.04 2.15 2.19 3k8eA1 GLN 120 HB3 0.02 -0.04 0.14 -0.04 2.02 2.10 3k8eA1 GLN 120 HG2 0.02 -0.05 0.15 -0.04 2.40 2.48 3k8eA1 GLN 120 HG3 0.02 0.03 0.12 -0.04 2.39 2.52 3k8eA1 GLN 120 HE21 0.02 -0.03 -0.00 -0.04 6.97 6.92 3k8eA1 GLN 120 HE22 0.02 0.09 0.00 -0.04 7.69 7.76 3k8eA1 VAL 121 H 0.02 0.29 -0.37 -0.55 8.24 7.63 3k8eA1 VAL 121 HA 0.01 0.17 0.94 -0.75 4.13 4.49 3k8eA1 VAL 121 HB 0.08 0.06 -0.13 -0.04 2.12 2.09 3k8eA1 VAL 121 HG13 0.13 -0.01 -0.01 -0.04 0.97 1.04 3k8eA1 VAL 121 HG23 0.25 0.01 -0.15 -0.04 0.95 1.02 3k8eA1 GLY 122 H -0.13 0.13 0.22 -0.55 8.43 8.10 3k8eA1 GLY 122 HA2 -0.39 0.03 0.49 -0.51 4.01 3.63 3k8eA1 GLY 122 HA3 -1.15 0.00 0.39 -0.51 4.01 2.75 3k8eA1 MET 123 H -0.14 0.19 -0.02 -0.55 8.47 7.94 3k8eA1 MET 123 HA -0.09 0.34 1.07 -0.75 4.52 5.08 3k8eA1 MET 123 HB2 -0.15 -0.08 -0.27 -0.04 2.15 1.62 3k8eA1 MET 123 HB3 0.05 -0.03 0.09 -0.04 2.03 2.09 3k8eA1 MET 123 HG2 0.03 0.07 -0.06 -0.04 2.63 2.63 3k8eA1 MET 123 HG3 -0.05 0.07 0.03 -0.04 2.56 2.56 3k8eA1 MET 123 HE3 0.41 -0.00 -0.11 -0.04 2.10 2.36 3k8eA1 ALA 124 H -0.08 0.76 0.44 -0.55 8.40 8.97 3k8eA1 ALA 124 HA 0.08 0.17 1.00 -0.75 4.34 4.83 3k8eA1 ALA 124 HB3 0.01 0.01 0.00 -0.04 1.41 1.39 3k8eA1 THR 125 H 0.03 0.68 0.41 -0.55 8.28 8.86 3k8eA1 THR 125 HA -0.06 0.15 0.67 -0.75 4.39 4.39 3k8eA1 THR 125 HB 0.15 -0.03 -0.11 -0.04 4.32 4.29 3k8eA1 THR 125 HG23 0.22 -0.00 -0.16 -0.04 1.22 1.24 3k8eA1 LEU 126 H -0.04 0.32 0.35 -0.55 8.37 8.45 3k8eA1 LEU 126 HA -0.04 0.31 1.05 -0.75 4.35 4.92 3k8eA1 LEU 126 HB2 -0.11 -0.02 0.05 -0.04 1.64 1.51 3k8eA1 LEU 126 HB3 -0.08 -0.02 -0.01 -0.04 1.64 1.49 3k8eA1 LEU 126 HG -0.05 -0.01 -0.03 -0.04 1.64 1.51 3k8eA1 LEU 126 HD13 -0.05 0.00 -0.17 -0.04 0.93 0.67 3k8eA1 LEU 126 HD23 -0.07 -0.01 -0.04 -0.04 0.89 0.73 3k8eA1 ALA 127 H -0.03 0.52 0.41 -0.55 8.40 8.76 3k8eA1 ALA 127 HA 0.00 0.14 0.88 -0.75 4.34 4.60 3k8eA1 ALA 127 HB3 0.03 -0.00 -0.16 -0.04 1.41 1.23 3k8eA1 VAL 128 H -0.02 0.66 0.35 -0.55 8.24 8.68 3k8eA1 VAL 128 HA -0.04 0.15 0.88 -0.75 4.13 4.36 3k8eA1 VAL 128 HB -0.06 0.10 0.08 -0.04 2.12 2.20 3k8eA1 VAL 128 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.77 3k8eA1 VAL 128 HG23 -0.05 0.01 -0.04 -0.04 0.95 0.82 3k8eA1 PRO 129 HA -0.03 0.24 0.58 -0.51 4.44 4.72 3k8eA1 PRO 129 HB2 -0.24 0.07 -0.07 -0.04 2.28 2.00 3k8eA1 PRO 129 HB3 0.01 0.05 0.09 -0.04 2.02 2.14 3k8eA1 PRO 129 HG2 -0.14 0.00 0.06 -0.04 2.03 1.90 3k8eA1 PRO 129 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 3k8eA1 PRO 129 HD2 -0.06 0.07 0.22 -0.04 3.68 3.87 3k8eA1 PRO 129 HD3 -0.03 0.12 0.17 -0.04 3.65 3.87 3k8eA1 ILE 130 H 0.02 0.63 0.20 -0.55 8.25 8.55 3k8eA1 ILE 130 HA -0.12 0.08 0.79 -0.75 4.18 4.17 3k8eA1 ILE 130 HB 0.09 -0.03 -0.09 -0.04 1.89 1.82 3k8eA1 ILE 130 HG12 -0.01 -0.01 -0.16 -0.04 1.49 1.27 3k8eA1 ILE 130 HG13 0.03 -0.03 -0.40 -0.04 1.21 0.77 3k8eA1 ILE 130 HG23 -0.07 -0.03 -0.21 -0.04 0.93 0.59 3k8eA1 ILE 130 HD13 0.06 0.02 -0.30 -0.04 0.88 0.62 3k8eA1 HIS 131 H -0.03 -0.01 0.12 -0.55 8.41 7.94 3k8eA1 HIS 131 HA 0.00 0.41 0.90 -0.75 4.63 5.19 3k8eA1 HIS 131 HB2 -0.00 -0.08 0.00 -0.04 3.26 3.14 3k8eA1 HIS 131 HB3 0.00 0.03 0.12 -0.04 3.20 3.31 3k8eA1 HIS 131 HD2 0.00 -0.04 -0.06 -0.04 6.97 6.83 3k8eA1 HIS 131 HE1 0.02 -0.03 -0.04 -0.04 7.75 7.66 3k8eA1 ASN 132 H 0.01 -0.01 0.11 -0.55 8.53 8.09 3k8eA1 ASN 132 HA 0.02 0.31 0.96 -0.75 4.76 5.30 3k8eA1 ASN 132 HB2 0.00 -0.10 0.10 -0.04 2.88 2.85 3k8eA1 ASN 132 HB3 0.01 -0.07 0.06 -0.04 2.79 2.75 3k8eA1 ASN 132 HD21 0.01 0.06 -0.01 -0.04 7.03 7.06 3k8eA1 ASN 132 HD22 0.01 -0.05 0.01 -0.04 7.74 7.66 3k8eA1 ALA 133 H 0.00 0.32 0.08 -0.55 8.40 8.26 3k8eA1 ALA 133 HA -0.02 0.11 0.42 -0.75 4.34 4.09 3k8eA1 ALA 133 HB3 0.04 0.04 -0.00 -0.04 1.41 1.45 3k8eA1 GLU 134 H 0.01 0.13 -0.09 -0.55 8.60 8.10 3k8eA1 GLU 134 HA 0.03 0.09 0.30 -0.75 4.29 3.96 3k8eA1 GLU 134 HB2 0.00 0.02 0.09 -0.04 2.09 2.15 3k8eA1 GLU 134 HB3 0.01 -0.03 -0.00 -0.04 1.99 1.92 3k8eA1 GLU 134 HG2 0.00 0.01 -0.04 -0.04 2.34 2.27 3k8eA1 GLU 134 HG3 0.01 0.03 -0.13 -0.04 2.34 2.21 3k8eA1 GLU 135 H -0.00 0.03 -0.44 -0.55 8.60 7.64 3k8eA1 GLU 135 HA 0.01 0.06 0.46 -0.75 4.29 4.06 3k8eA1 GLU 135 HB2 -0.01 -0.06 0.05 -0.04 2.09 2.03 3k8eA1 GLU 135 HB3 -0.02 0.04 0.07 -0.04 1.99 2.03 3k8eA1 GLU 135 HG2 -0.02 0.10 -0.14 -0.04 2.34 2.24 3k8eA1 GLU 135 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 3k8eA1 ALA 136 H -0.07 0.36 -0.16 -0.55 8.40 7.97 3k8eA1 ALA 136 HA -0.16 0.09 0.46 -0.75 4.34 3.97 3k8eA1 ALA 136 HB3 -0.51 -0.01 0.01 -0.04 1.41 0.86 3k8eA1 PHE 137 H 0.12 0.46 -0.22 -0.55 8.34 8.15 3k8eA1 PHE 137 HA -0.00 0.13 0.68 -0.75 4.62 4.68 3k8eA1 PHE 137 HB2 -0.08 0.02 0.01 -0.04 3.15 3.06 3k8eA1 PHE 137 HB3 -0.03 -0.05 0.10 -0.04 3.06 3.03 3k8eA1 PHE 137 HD2 -0.10 0.07 -0.02 -0.04 7.28 7.19 3k8eA1 PHE 137 HE2 -0.37 -0.04 -0.04 -0.04 7.38 6.89 3k8eA1 PHE 137 HZ -1.76 -0.03 -0.04 -0.04 7.32 5.45 3k8eA1 ASN 138 H 0.05 0.13 -0.45 -0.55 8.53 7.71 3k8eA1 ASN 138 HA 0.06 0.03 0.69 -0.75 4.76 4.78 3k8eA1 ASN 138 HB2 0.03 0.11 0.22 -0.04 2.88 3.20 3k8eA1 ASN 138 HB3 0.02 0.13 0.22 -0.04 2.79 3.12 3k8eA1 ASN 138 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 3k8eA1 ASN 138 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.69 3k8eA1 PRO 139 HA 0.06 0.39 0.69 -0.51 4.44 5.07 3k8eA1 PRO 139 HB2 0.04 -0.02 0.01 -0.04 2.28 2.27 3k8eA1 PRO 139 HB3 0.06 0.03 0.10 -0.04 2.02 2.17 3k8eA1 PRO 139 HG2 0.04 -0.06 0.09 -0.04 2.03 2.06 3k8eA1 PRO 139 HG3 0.05 0.01 0.10 -0.04 2.03 2.15 3k8eA1 PRO 139 HD2 0.05 -0.04 0.31 -0.04 3.68 3.96 3k8eA1 PRO 139 HD3 0.08 0.38 0.31 -0.04 3.65 4.38 3k8eA1 ASN 140 H 0.03 0.04 -0.14 -0.55 8.53 7.91 3k8eA1 ASN 140 HA 0.03 0.11 0.60 -0.75 4.76 4.74 3k8eA1 ASN 140 HB2 0.02 -0.03 0.04 -0.04 2.88 2.86 3k8eA1 ASN 140 HB3 0.01 -0.02 0.03 -0.04 2.79 2.78 3k8eA1 ASN 140 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 3k8eA1 ASN 140 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 3k8eA1 ALA 141 H 0.03 0.31 -0.47 -0.55 8.40 7.72 3k8eA1 ALA 141 HA 0.02 0.02 0.78 -0.75 4.34 4.41 3k8eA1 ALA 141 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 3k8eA1 VAL 142 H 0.06 0.10 0.16 -0.55 8.24 8.01 3k8eA1 VAL 142 HA 0.08 0.27 0.69 -0.75 4.13 4.42 3k8eA1 VAL 142 HB 0.19 -0.05 0.17 -0.04 2.12 2.39 3k8eA1 VAL 142 HG13 0.19 -0.01 -0.15 -0.04 0.97 0.95 3k8eA1 VAL 142 HG23 0.09 0.01 -0.07 -0.04 0.95 0.94 3k8eA1 LYS 143 H 0.09 0.67 0.45 -0.55 8.42 9.06 3k8eA1 LYS 143 HA 0.09 0.32 1.04 -0.75 4.32 5.01 3k8eA1 LYS 143 HB2 0.10 0.13 0.23 -0.04 1.87 2.29 3k8eA1 LYS 143 HB3 0.11 0.07 0.19 -0.04 1.79 2.12 3k8eA1 LYS 143 HG2 0.22 -0.10 0.04 -0.04 1.46 1.58 3k8eA1 LYS 143 HG3 0.10 -0.04 -0.17 -0.04 1.46 1.30 3k8eA1 LYS 143 HD2 0.11 -0.12 0.08 -0.04 1.69 1.72 3k8eA1 LYS 143 HD3 0.03 -0.06 0.06 -0.04 1.68 1.68 3k8eA1 LYS 143 HE2 0.05 -0.11 -0.11 -0.04 2.99 2.78 3k8eA1 LYS 143 HE3 0.07 -0.05 0.12 -0.04 2.99 3.09 3k8eA1 VAL 144 H 0.01 0.46 0.31 -0.55 8.24 8.46 3k8eA1 VAL 144 HA -0.24 0.24 1.01 -0.75 4.13 4.38 3k8eA1 VAL 144 HB -0.14 -0.02 -0.20 -0.04 2.12 1.72 3k8eA1 VAL 144 HG13 -0.02 0.01 -0.20 -0.04 0.97 0.72 3k8eA1 VAL 144 HG23 -0.71 -0.00 -0.17 -0.04 0.95 0.03 3k8eA1 VAL 145 H -0.16 0.40 0.28 -0.55 8.24 8.20 3k8eA1 VAL 145 HA -0.10 0.27 0.94 -0.75 4.13 4.49 3k8eA1 VAL 145 HB -0.07 0.06 0.11 -0.04 2.12 2.18 3k8eA1 VAL 145 HG13 -0.01 0.04 -0.28 -0.04 0.97 0.68 3k8eA1 VAL 145 HG23 -0.02 -0.01 -0.15 -0.04 0.95 0.73 3k8eA1 LEU 146 H -0.07 0.23 0.16 -0.55 8.37 8.14 3k8eA1 LEU 146 HA -0.07 0.17 0.82 -0.75 4.35 4.52 3k8eA1 LEU 146 HB2 -0.07 0.01 -0.02 -0.04 1.64 1.53 3k8eA1 LEU 146 HB3 -0.08 0.00 -0.08 -0.04 1.64 1.43 3k8eA1 LEU 146 HG -0.11 -0.03 -0.27 -0.04 1.64 1.19 3k8eA1 LEU 146 HD13 -0.12 0.02 -0.13 -0.04 0.93 0.66 3k8eA1 LEU 146 HD23 -0.17 0.03 -0.48 -0.04 0.89 0.23 3k8eA1 ASP 147 H 0.02 0.56 0.20 -0.55 8.40 8.63 3k8eA1 ASP 147 HA 0.01 0.20 0.80 -0.75 4.63 4.88 3k8eA1 ASP 147 HB2 0.04 -0.03 0.19 -0.04 2.71 2.87 3k8eA1 ASP 147 HB3 0.05 0.09 0.07 -0.04 2.70 2.87 3k8eA1 ALA 148 H 0.03 0.15 0.15 -0.55 8.40 8.19 3k8eA1 ALA 148 HA 0.01 0.14 0.22 -0.75 4.34 3.95 3k8eA1 ALA 148 HB3 0.02 0.01 0.11 -0.04 1.41 1.51 3k8eA1 GLU 149 H 0.10 -0.03 -0.29 -0.55 8.60 7.83 3k8eA1 GLU 149 HA 0.04 0.26 0.69 -0.75 4.29 4.53 3k8eA1 GLU 149 HB2 0.30 -0.07 0.02 -0.04 2.09 2.30 3k8eA1 GLU 149 HB3 0.16 0.07 0.11 -0.04 1.99 2.29 3k8eA1 GLU 149 HG2 0.07 0.10 -0.14 -0.04 2.34 2.32 3k8eA1 GLU 149 HG3 0.09 -0.10 -0.07 -0.04 2.34 2.23 3k8eA1 GLY 150 H -0.01 0.33 -0.32 -0.55 8.43 7.88 3k8eA1 GLY 150 HA2 -0.15 0.08 0.25 -0.51 4.01 3.68 3k8eA1 GLY 150 HA3 -0.24 0.19 0.59 -0.51 4.01 4.03 3k8eA1 TYR 151 H 0.09 -0.08 -0.19 -0.55 8.29 7.56 3k8eA1 TYR 151 HA 0.02 0.25 0.78 -0.75 4.56 4.86 3k8eA1 TYR 151 HB2 0.04 -0.11 -0.01 -0.04 3.06 2.94 3k8eA1 TYR 151 HB3 0.06 0.09 -0.02 -0.04 2.98 3.06 3k8eA1 TYR 151 HD2 0.09 -0.09 -0.27 -0.04 7.15 6.85 3k8eA1 TYR 151 HE2 0.05 -0.00 -0.11 -0.04 6.85 6.75 3k8eA1 ALA 152 H 0.12 0.62 0.28 -0.55 8.40 8.87 3k8eA1 ALA 152 HA -0.16 0.11 0.46 -0.75 4.34 4.00 3k8eA1 ALA 152 HB3 -0.24 -0.01 -0.02 -0.04 1.41 1.10 3k8eA1 LEU 153 H -0.06 0.55 0.41 -0.55 8.37 8.73 3k8eA1 LEU 153 HA 0.06 0.10 0.76 -0.75 4.35 4.52 3k8eA1 LEU 153 HB2 0.01 0.03 0.02 -0.04 1.64 1.66 3k8eA1 LEU 153 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.58 3k8eA1 LEU 153 HG 0.01 -0.03 -0.21 -0.04 1.64 1.36 3k8eA1 LEU 153 HD13 -0.00 -0.01 -0.15 -0.04 0.93 0.73 3k8eA1 LEU 153 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 3k8eA1 TYR 154 H -0.07 0.33 0.18 -0.55 8.29 8.18 3k8eA1 TYR 154 HA 0.05 0.08 0.56 -0.75 4.56 4.49 3k8eA1 TYR 154 HB2 0.02 0.10 -0.38 -0.04 3.06 2.76 3k8eA1 TYR 154 HB3 -0.01 -0.07 -0.12 -0.04 2.98 2.74 3k8eA1 TYR 154 HD2 0.08 -0.01 -0.05 -0.04 7.15 7.13 3k8eA1 TYR 154 HE2 0.10 -0.09 -0.02 -0.04 6.85 6.80 3k8eA1 PHE 155 H -0.24 0.16 0.15 -0.55 8.34 7.85 3k8eA1 PHE 155 HA -0.17 0.37 0.98 -0.75 4.62 5.05 3k8eA1 PHE 155 HB2 -0.20 -0.12 0.02 -0.04 3.15 2.81 3k8eA1 PHE 155 HB3 -0.14 0.08 -0.01 -0.04 3.06 2.94 3k8eA1 PHE 155 HD2 -0.17 0.02 -0.13 -0.04 7.28 6.96 3k8eA1 PHE 155 HE2 -0.39 0.03 -0.14 -0.04 7.38 6.84 3k8eA1 PHE 155 HZ -0.12 0.03 -0.17 -0.04 7.32 7.03 3k8eA1 SER 156 H -0.00 0.74 0.32 -0.55 8.46 8.97 3k8eA1 SER 156 HA -0.09 0.05 0.70 -0.75 4.49 4.40 3k8eA1 SER 156 HB2 0.01 0.05 -0.19 -0.04 3.95 3.77 3k8eA1 SER 156 HB3 0.08 0.08 -0.15 -0.04 3.93 3.90 3k8eA1 ARG 157 H 0.06 0.06 0.21 -0.55 8.46 8.24 3k8eA1 ARG 157 HA 0.06 0.30 0.88 -0.75 4.34 4.83 3k8eA1 ARG 157 HB2 0.06 -0.09 0.09 -0.04 1.90 1.92 3k8eA1 ARG 157 HB3 0.05 0.12 0.22 -0.04 1.80 2.15 3k8eA1 ARG 157 HG2 0.05 -0.02 -0.07 -0.04 1.67 1.58 3k8eA1 ARG 157 HG3 0.04 -0.10 0.09 -0.04 1.67 1.65 3k8eA1 ARG 157 HD2 0.03 0.41 0.11 -0.04 3.22 3.73 3k8eA1 ARG 157 HD3 0.04 -0.12 0.04 -0.04 3.22 3.14 3k8eA1 ALA 158 H 0.10 -0.13 0.00 -0.55 8.40 7.83 3k8eA1 ALA 158 HA 0.12 0.11 0.54 -0.75 4.34 4.36 3k8eA1 ALA 158 HB3 0.14 -0.02 -0.04 -0.04 1.41 1.46 3k8eA1 THR 159 H 0.22 0.07 0.02 -0.55 8.28 8.04 3k8eA1 THR 159 HA 0.10 0.28 0.53 -0.75 4.39 4.55 3k8eA1 THR 159 HB 0.15 -0.14 0.13 -0.04 4.32 4.42 3k8eA1 THR 159 HG23 -0.32 0.00 -0.18 -0.04 1.22 0.69 3k8eA1 ILE 160 H 0.19 0.41 0.05 -0.55 8.25 8.36 3k8eA1 ILE 160 HA 0.22 -0.01 0.51 -0.75 4.18 4.15 3k8eA1 ILE 160 HB 0.10 -0.04 -0.09 -0.04 1.89 1.83 3k8eA1 ILE 160 HG12 0.12 0.15 -0.17 -0.04 1.49 1.55 3k8eA1 ILE 160 HG13 0.06 0.03 -0.30 -0.04 1.21 0.96 3k8eA1 ILE 160 HG23 0.20 -0.02 -0.34 -0.04 0.93 0.72 3k8eA1 ILE 160 HD13 0.18 -0.01 -0.28 -0.04 0.88 0.73 3k8eA1 PRO 161 HA 0.06 0.01 0.31 -0.51 4.44 4.31 3k8eA1 PRO 161 HB2 -0.08 0.05 -0.11 -0.04 2.28 2.10 3k8eA1 PRO 161 HB3 -0.08 0.03 0.05 -0.04 2.02 1.98 3k8eA1 PRO 161 HG2 -0.51 -0.07 -0.08 -0.04 2.03 1.33 3k8eA1 PRO 161 HG3 -0.28 0.07 0.04 -0.04 2.03 1.82 3k8eA1 PRO 161 HD2 -0.89 0.07 0.14 -0.04 3.68 2.96 3k8eA1 PRO 161 HD3 -0.26 0.15 0.24 -0.04 3.65 3.73 3k8eA1 TRP 162 H 0.30 0.11 0.10 -0.55 7.97 7.93 3k8eA1 TRP 162 HA 0.25 0.17 0.56 -0.75 4.62 4.84 3k8eA1 TRP 162 HB2 0.11 0.07 0.14 -0.04 3.23 3.52 3k8eA1 TRP 162 HB3 0.07 -0.05 0.19 -0.04 3.23 3.40 3k8eA1 TRP 162 HD1 0.10 -0.07 -0.08 -0.04 7.22 7.13 3k8eA1 TRP 162 HE1 0.20 -0.00 -0.05 -0.04 10.20 10.30 3k8eA1 TRP 162 HE3 0.17 0.31 0.06 -0.04 7.59 8.08 3k8eA1 TRP 162 HZ2 0.20 -0.01 -0.03 -0.04 7.44 7.56 3k8eA1 TRP 162 HZ3 0.15 -0.01 0.02 -0.04 7.13 7.25 3k8eA1 TRP 162 HH2 0.23 -0.00 -0.01 -0.04 7.19 7.36 3k8eA1 ASP 163 H -0.40 0.26 0.05 -0.55 8.40 7.76 3k8eA1 ASP 163 HA -0.21 0.17 0.86 -0.75 4.63 4.69 3k8eA1 ASP 163 HB2 -0.22 0.12 -0.09 -0.04 2.71 2.47 3k8eA1 ASP 163 HB3 -0.46 -0.01 0.17 -0.04 2.70 2.35 3k8eA1 ARG 164 H -0.13 0.25 -0.05 -0.55 8.46 7.98 3k8eA1 ARG 164 HA -0.14 0.05 0.29 -0.75 4.34 3.78 3k8eA1 ARG 164 HB2 0.02 -0.06 0.09 -0.04 1.90 1.90 3k8eA1 ARG 164 HB3 0.10 0.07 0.00 -0.04 1.80 1.93 3k8eA1 ARG 164 HG2 0.36 0.02 0.01 -0.04 1.67 2.02 3k8eA1 ARG 164 HG3 0.33 -0.04 0.01 -0.04 1.67 1.93 3k8eA1 ARG 164 HD2 0.20 0.04 0.04 -0.04 3.22 3.46 3k8eA1 ARG 164 HD3 0.09 -0.01 0.04 -0.04 3.22 3.30 3k8eA1 ASP 165 H -0.14 -0.03 -0.22 -0.55 8.40 7.47 3k8eA1 ASP 165 HA -0.05 0.08 0.20 -0.75 4.63 4.11 3k8eA1 ASP 165 HB2 -0.10 -0.11 0.04 -0.04 2.71 2.50 3k8eA1 ASP 165 HB3 -0.06 0.06 -0.07 -0.04 2.70 2.59 3k8eA1 ARG 166 H -0.24 -0.06 -0.17 -0.55 8.46 7.43 3k8eA1 ARG 166 HA -0.06 0.03 0.39 -0.75 4.34 3.95 3k8eA1 ARG 166 HB2 -0.41 0.05 0.15 -0.04 1.90 1.65 3k8eA1 ARG 166 HB3 -0.03 0.01 0.01 -0.04 1.80 1.75 3k8eA1 ARG 166 HG2 -0.08 -0.03 0.07 -0.04 1.67 1.58 3k8eA1 ARG 166 HG3 0.02 -0.21 0.10 -0.04 1.67 1.54 3k8eA1 ARG 166 HD2 0.01 -0.07 0.00 -0.04 3.22 3.13 3k8eA1 ARG 166 HD3 0.00 0.14 -0.00 -0.04 3.22 3.32 3k8eA1 PHE 167 H -0.68 0.18 -0.12 -0.55 8.34 7.17 3k8eA1 PHE 167 HA -0.03 -0.18 0.38 -0.75 4.62 4.03 3k8eA1 PHE 167 HB2 -0.09 0.12 0.16 -0.04 3.15 3.30 3k8eA1 PHE 167 HB3 -0.06 -0.11 0.04 -0.04 3.06 2.90 3k8eA1 PHE 167 HD2 -0.33 -0.04 -0.07 -0.04 7.28 6.79 3k8eA1 PHE 167 HE2 -1.14 -0.04 -0.08 -0.04 7.38 6.09 3k8eA1 PHE 167 HZ -0.37 0.06 -0.04 -0.04 7.32 6.93 3k8eA1 ALA 168 H 0.09 -0.19 0.14 -0.55 8.40 7.89 3k8eA1 ALA 168 HA 0.04 -0.18 0.48 -0.75 4.34 3.93 3k8eA1 ALA 168 HB3 0.04 0.06 0.19 -0.04 1.41 1.66 3k8eA1 GLU 169 H 0.02 0.07 0.18 -0.55 8.60 8.32 3k8eA1 GLU 169 HA 0.01 -0.02 0.35 -0.75 4.29 3.87 3k8eA1 GLY 170 H 0.02 -0.07 -0.08 -0.55 8.43 7.76 3k8eA1 GLY 170 HA2 0.00 -0.02 0.19 -0.51 4.01 3.68 3k8eA1 GLY 170 HA3 0.00 0.08 0.14 -0.51 4.01 3.72 3k8eA1 VAL 174 HA 0.05 -0.12 0.21 -0.75 4.13 3.52 3k8eA1 VAL 174 HB -0.03 -0.07 -0.26 -0.04 2.12 1.73 3k8eA1 VAL 174 HG13 -0.18 0.00 -0.36 -0.04 0.97 0.39 3k8eA1 VAL 174 HG23 0.07 -0.02 -0.07 -0.04 0.95 0.89 3k8eA1 GLY 175 H 0.11 -0.06 0.03 -0.55 8.43 7.96 3k8eA1 GLY 175 HA2 0.03 0.16 0.10 -0.51 4.01 3.79 3k8eA1 GLY 175 HA3 0.06 -0.14 0.39 -0.51 4.01 3.81 3k8eA1 ASP 176 H 0.08 0.01 0.18 -0.55 8.40 8.12 3k8eA1 ASP 176 HA 0.16 0.32 0.87 -0.75 4.63 5.23 3k8eA1 ASP 176 HB2 0.02 -0.06 0.01 -0.04 2.71 2.64 3k8eA1 ASP 176 HB3 0.04 0.02 0.16 -0.04 2.70 2.88 3k8eA1 ASN 177 H 0.12 0.01 0.09 -0.55 8.53 8.21 3k8eA1 ASN 177 HA -0.06 0.22 0.71 -0.75 4.76 4.88 3k8eA1 ASN 177 HB2 -0.38 0.02 -0.00 -0.04 2.88 2.48 3k8eA1 ASN 177 HB3 -0.21 0.04 0.12 -0.04 2.79 2.70 3k8eA1 ASN 177 HD21 -0.05 0.02 0.01 -0.04 7.03 6.96 3k8eA1 ASN 177 HD22 -0.11 0.02 0.01 -0.04 7.74 7.62 3k8eA1 PHE 178 H 0.27 0.06 -0.09 -0.55 8.34 8.02 3k8eA1 PHE 178 HA -0.01 0.23 0.79 -0.75 4.62 4.87 3k8eA1 PHE 178 HB2 0.01 0.03 0.02 -0.04 3.15 3.17 3k8eA1 PHE 178 HB3 -0.01 0.09 -0.09 -0.04 3.06 3.00 3k8eA1 PHE 178 HD2 -0.01 0.00 -0.12 -0.04 7.28 7.12 3k8eA1 PHE 178 HE2 -0.06 -0.08 -0.22 -0.04 7.38 6.98 3k8eA1 PHE 178 HZ -0.05 -0.13 -0.04 -0.04 7.32 7.06 3k8eA1 LEU 179 H 0.04 0.31 0.28 -0.55 8.37 8.45 3k8eA1 LEU 179 HA 0.02 0.16 0.78 -0.75 4.35 4.56 3k8eA1 LEU 179 HB2 -0.02 0.17 0.16 -0.04 1.64 1.90 3k8eA1 LEU 179 HB3 -0.00 -0.03 -0.13 -0.04 1.64 1.44 3k8eA1 LEU 179 HG -0.03 0.02 -0.29 -0.04 1.64 1.30 3k8eA1 LEU 179 HD13 -0.06 -0.01 -0.15 -0.04 0.93 0.68 3k8eA1 LEU 179 HD23 -0.02 0.00 -0.25 -0.04 0.89 0.58 3k8eA1 ARG 180 H 0.01 0.86 0.26 -0.55 8.46 9.04 3k8eA1 ARG 180 HA 0.07 0.31 0.85 -0.75 4.34 4.82 3k8eA1 ARG 180 HB2 0.01 -0.04 -0.04 -0.04 1.90 1.78 3k8eA1 ARG 180 HB3 -0.01 -0.02 0.07 -0.04 1.80 1.80 3k8eA1 ARG 180 HG2 -0.00 0.05 -0.27 -0.04 1.67 1.41 3k8eA1 ARG 180 HG3 0.03 0.03 0.02 -0.04 1.67 1.70 3k8eA1 ARG 180 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 3k8eA1 ARG 180 HD3 -0.03 -0.03 -0.07 -0.04 3.22 3.06 3k8eA1 HIS 181 H 0.17 0.82 0.29 -0.55 8.41 9.14 3k8eA1 HIS 181 HA 0.03 0.08 0.70 -0.75 4.63 4.69 3k8eA1 HIS 181 HB2 0.23 -0.02 -0.07 -0.04 3.26 3.37 3k8eA1 HIS 181 HB3 0.13 -0.03 0.08 -0.04 3.20 3.34 3k8eA1 HIS 181 HD2 0.09 0.09 0.09 -0.04 6.97 7.19 3k8eA1 HIS 181 HE1 -0.04 -0.14 -0.09 -0.04 7.75 7.43 3k8eA1 LEU 182 H -0.19 0.62 0.41 -0.55 8.37 8.67 3k8eA1 LEU 182 HA -0.23 0.08 0.74 -0.75 4.35 4.19 3k8eA1 LEU 182 HB2 -0.17 0.09 0.00 -0.04 1.64 1.52 3k8eA1 LEU 182 HB3 -0.21 -0.07 -0.05 -0.04 1.64 1.27 3k8eA1 LEU 182 HG -0.11 -0.01 -0.03 -0.04 1.64 1.45 3k8eA1 LEU 182 HD13 -0.08 0.02 -0.12 -0.04 0.93 0.71 3k8eA1 LEU 182 HD23 -0.07 -0.01 -0.13 -0.04 0.89 0.63 3k8eA1 GLY 183 H -0.25 0.14 0.09 -0.55 8.43 7.87 3k8eA1 GLY 183 HA2 -0.54 0.13 0.49 -0.51 4.01 3.58 3k8eA1 GLY 183 HA3 -0.18 -0.03 0.40 -0.51 4.01 3.69 3k8eA1 ILE 184 H -0.49 0.45 -0.29 -0.55 8.25 7.37 3k8eA1 ILE 184 HA -0.14 0.24 0.87 -0.75 4.18 4.40 3k8eA1 ILE 184 HB -0.12 -0.06 -0.05 -0.04 1.89 1.62 3k8eA1 ILE 184 HG12 -0.09 0.02 -0.20 -0.04 1.49 1.18 3k8eA1 ILE 184 HG13 -0.05 0.19 0.10 -0.04 1.21 1.41 3k8eA1 ILE 184 HG23 -0.17 -0.02 -0.07 -0.04 0.93 0.64 3k8eA1 ILE 184 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.63 3k8eA1 TYR 185 H 0.01 0.40 0.29 -0.55 8.29 8.44 3k8eA1 TYR 185 HA -0.16 0.35 1.24 -0.75 4.56 5.24 3k8eA1 TYR 185 HB2 -0.27 -0.10 0.03 -0.04 3.06 2.68 3k8eA1 TYR 185 HB3 -0.64 0.07 0.02 -0.04 2.98 2.39 3k8eA1 TYR 185 HD2 -0.03 0.06 -0.10 -0.04 7.15 7.04 3k8eA1 TYR 185 HE2 0.01 -0.03 -0.09 -0.04 6.85 6.70 3k8eA1 GLY 186 H -0.19 0.77 0.44 -0.55 8.43 8.90 3k8eA1 GLY 186 HA2 -0.16 0.30 1.13 -0.51 4.01 4.77 3k8eA1 GLY 186 HA3 -0.13 0.03 0.34 -0.51 4.01 3.74 3k8eA1 TYR 187 H 0.10 0.70 0.43 -0.55 8.29 8.97 3k8eA1 TYR 187 HA -0.02 0.24 0.82 -0.75 4.56 4.84 3k8eA1 TYR 187 HB2 0.08 0.05 -0.15 -0.04 3.06 3.00 3k8eA1 TYR 187 HB3 0.12 0.13 0.24 -0.04 2.98 3.42 3k8eA1 TYR 187 HD2 0.07 0.06 -0.09 -0.04 7.15 7.15 3k8eA1 TYR 187 HE2 -0.15 -0.04 -0.13 -0.04 6.85 6.49 3k8eA1 ARG 188 H 0.14 0.27 0.27 -0.55 8.46 8.59 3k8eA1 ARG 188 HA 0.08 0.31 0.78 -0.75 4.34 4.76 3k8eA1 ARG 188 HB2 0.11 -0.26 0.10 -0.04 1.90 1.81 3k8eA1 ARG 188 HB3 0.07 0.09 0.14 -0.04 1.80 2.06 3k8eA1 ARG 188 HG2 0.05 0.04 0.16 -0.04 1.67 1.88 3k8eA1 ARG 188 HG3 0.06 -0.04 0.04 -0.04 1.67 1.69 3k8eA1 ARG 188 HD2 0.03 -0.07 -0.13 -0.04 3.22 3.01 3k8eA1 ARG 188 HD3 0.02 0.15 -0.02 -0.04 3.22 3.33 3k8eA1 ALA 189 H 0.06 0.62 0.19 -0.55 8.40 8.72 3k8eA1 ALA 189 HA 0.05 -0.02 0.33 -0.75 4.34 3.95 3k8eA1 ALA 189 HB3 0.09 0.01 -0.06 -0.04 1.41 1.41 3k8eA1 GLY 190 H 0.08 0.77 0.02 -0.55 8.43 8.75 3k8eA1 GLY 190 HA2 0.03 0.03 0.43 -0.51 4.01 3.99 3k8eA1 GLY 190 HA3 0.07 0.04 0.30 -0.51 4.01 3.90 3k8eA1 PHE 191 H 0.20 0.25 -0.19 -0.55 8.34 8.04 3k8eA1 PHE 191 HA -0.03 0.03 0.50 -0.75 4.62 4.37 3k8eA1 PHE 191 HB2 0.05 -0.01 0.21 -0.04 3.15 3.36 3k8eA1 PHE 191 HB3 0.01 0.15 0.18 -0.04 3.06 3.36 3k8eA1 PHE 191 HD2 0.05 0.02 -0.04 -0.04 7.28 7.26 3k8eA1 PHE 191 HE2 0.20 -0.00 -0.05 -0.04 7.38 7.49 3k8eA1 PHE 191 HZ 0.37 -0.01 -0.06 -0.04 7.32 7.58 3k8eA1 ILE 192 H -0.03 0.41 -0.23 -0.55 8.25 7.85 3k8eA1 ILE 192 HA -0.42 -0.02 0.35 -0.75 4.18 3.33 3k8eA1 ILE 192 HB -0.12 0.23 0.09 -0.04 1.89 2.04 3k8eA1 ILE 192 HG12 -0.40 0.10 -0.10 -0.04 1.49 1.06 3k8eA1 ILE 192 HG13 -0.36 -0.01 -0.13 -0.04 1.21 0.66 3k8eA1 ILE 192 HG23 -0.18 -0.01 -0.26 -0.04 0.93 0.44 3k8eA1 ILE 192 HD13 -1.25 -0.02 -0.09 -0.04 0.88 -0.52 3k8eA1 ARG 193 H -0.11 0.42 -0.15 -0.55 8.46 8.06 3k8eA1 ARG 193 HA -0.12 0.01 0.37 -0.75 4.34 3.84 3k8eA1 ARG 193 HB2 -0.06 0.09 0.11 -0.04 1.90 2.00 3k8eA1 ARG 193 HB3 -0.06 -0.02 -0.04 -0.04 1.80 1.63 3k8eA1 ARG 193 HG2 -0.04 -0.03 -0.01 -0.04 1.67 1.55 3k8eA1 ARG 193 HG3 -0.03 0.10 0.02 -0.04 1.67 1.71 3k8eA1 ARG 193 HD2 0.00 -0.04 -0.07 -0.04 3.22 3.08 3k8eA1 ARG 193 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.10 3k8eA1 ARG 194 H -0.25 0.38 -0.27 -0.55 8.46 7.77 3k8eA1 ARG 194 HA -0.22 0.04 0.45 -0.75 4.34 3.86 3k8eA1 ARG 194 HB2 -0.45 0.11 0.18 -0.04 1.90 1.71 3k8eA1 ARG 194 HB3 -0.23 -0.03 -0.04 -0.04 1.80 1.46 3k8eA1 ARG 194 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 3k8eA1 ARG 194 HG3 -0.05 0.06 0.05 -0.04 1.67 1.69 3k8eA1 ARG 194 HD2 0.09 -0.05 -0.04 -0.04 3.22 3.19 3k8eA1 ARG 194 HD3 0.08 0.01 -0.05 -0.04 3.22 3.21 3k8eA1 TYR 195 H -0.80 0.68 0.02 -0.55 8.29 7.64 3k8eA1 TYR 195 HA -2.36 -0.00 0.27 -0.75 4.56 1.72 3k8eA1 TYR 195 HB2 -1.44 0.05 0.07 -0.04 3.06 1.69 3k8eA1 TYR 195 HB3 -0.72 0.08 0.11 -0.04 2.98 2.41 3k8eA1 TYR 195 HD2 -0.41 0.04 -0.24 -0.04 7.15 6.51 3k8eA1 TYR 195 HE2 0.03 -0.09 -0.12 -0.04 6.85 6.63 3k8eA1 VAL 196 H -0.27 0.44 -0.31 -0.55 8.24 7.55 3k8eA1 VAL 196 HA -0.14 -0.00 0.37 -0.75 4.13 3.60 3k8eA1 VAL 196 HB -0.07 -0.06 0.04 -0.04 2.12 1.99 3k8eA1 VAL 196 HG13 -0.02 -0.03 -0.09 -0.04 0.97 0.79 3k8eA1 VAL 196 HG23 -0.12 0.07 -0.01 -0.04 0.95 0.85 3k8eA1 ASN 197 H -0.30 0.35 -0.36 -0.55 8.53 7.67 3k8eA1 ASN 197 HA -0.06 0.06 0.66 -0.75 4.76 4.67 3k8eA1 ASN 197 HB2 -0.12 0.15 0.16 -0.04 2.88 3.04 3k8eA1 ASN 197 HB3 -0.01 -0.10 0.12 -0.04 2.79 2.76 3k8eA1 ASN 197 HD21 -0.04 -0.07 -0.00 -0.04 7.03 6.88 3k8eA1 ASN 197 HD22 -0.04 -0.04 0.02 -0.04 7.74 7.64 3k8eA1 TRP 198 H -0.30 0.36 -0.36 -0.55 7.97 7.12 3k8eA1 TRP 198 HA -0.22 -0.00 0.64 -0.75 4.62 4.29 3k8eA1 TRP 198 HB2 -0.39 0.06 0.04 -0.04 3.23 2.90 3k8eA1 TRP 198 HB3 -0.57 0.03 -0.00 -0.04 3.23 2.65 3k8eA1 TRP 198 HD1 -0.26 -0.00 -0.22 -0.04 7.22 6.70 3k8eA1 TRP 198 HE1 -0.19 -0.05 -0.11 -0.04 10.20 9.81 3k8eA1 TRP 198 HE3 -0.22 -0.01 -0.10 -0.04 7.59 7.23 3k8eA1 TRP 198 HZ2 -0.06 -0.02 -0.06 -0.04 7.44 7.26 3k8eA1 TRP 198 HZ3 0.27 -0.09 -0.10 -0.04 7.13 7.17 3k8eA1 TRP 198 HH2 0.25 -0.04 -0.04 -0.04 7.19 7.32 3k8eA1 GLN 199 H 0.13 0.05 0.15 -0.55 8.47 8.26 3k8eA1 GLN 199 HA 0.08 0.08 0.51 -0.75 4.36 4.27 3k8eA1 GLN 199 HB2 0.11 -0.02 0.15 -0.04 2.15 2.36 3k8eA1 GLN 199 HB3 0.22 -0.03 0.04 -0.04 2.02 2.21 3k8eA1 GLN 199 HG2 0.08 -0.06 0.02 -0.04 2.40 2.39 3k8eA1 GLN 199 HG3 0.06 0.12 0.04 -0.04 2.39 2.57 3k8eA1 GLN 199 HE21 0.02 -0.03 0.02 -0.04 6.97 6.94 3k8eA1 GLN 199 HE22 0.03 -0.02 0.02 -0.04 7.69 7.67 3k8eA1 PRO 200 HA 0.07 0.05 0.53 -0.51 4.44 4.58 3k8eA1 PRO 200 HB2 0.01 -0.00 -0.06 -0.04 2.28 2.19 3k8eA1 PRO 200 HB3 0.04 -0.04 0.08 -0.04 2.02 2.06 3k8eA1 PRO 200 HG2 0.03 -0.01 0.06 -0.04 2.03 2.07 3k8eA1 PRO 200 HG3 0.03 0.09 0.08 -0.04 2.03 2.19 3k8eA1 PRO 200 HD2 0.03 0.04 0.19 -0.04 3.68 3.89 3k8eA1 PRO 200 HD3 0.04 0.18 0.24 -0.04 3.65 4.08 3k8eA1 SER 201 H -0.10 0.03 0.16 -0.55 8.46 8.01 3k8eA1 SER 201 HA -0.69 0.28 0.62 -0.75 4.49 3.94 3k8eA1 SER 201 HB2 -1.66 -0.05 0.09 -0.04 3.95 2.29 3k8eA1 SER 201 HB3 -1.01 0.18 0.09 -0.04 3.93 3.14 3k8eA1 PRO 202 HA -0.20 0.12 0.47 -0.51 4.44 4.32 3k8eA1 PRO 202 HB2 -0.28 0.02 -0.00 -0.04 2.28 1.98 3k8eA1 PRO 202 HB3 -0.17 0.06 0.09 -0.04 2.02 1.96 3k8eA1 PRO 202 HG2 -0.36 0.07 0.09 -0.04 2.03 1.79 3k8eA1 PRO 202 HG3 -0.25 0.10 0.09 -0.04 2.03 1.93 3k8eA1 PRO 202 HD2 -2.14 0.06 0.22 -0.04 3.68 1.79 3k8eA1 PRO 202 HD3 -0.80 0.26 0.24 -0.04 3.65 3.32 3k8eA1 LEU 203 H -0.61 0.19 -0.11 -0.55 8.37 7.30 3k8eA1 LEU 203 HA -0.04 0.10 0.44 -0.75 4.35 4.10 3k8eA1 LEU 203 HB2 -0.21 -0.00 0.05 -0.04 1.64 1.43 3k8eA1 LEU 203 HB3 0.05 0.02 -0.16 -0.04 1.64 1.51 3k8eA1 LEU 203 HG 0.16 0.02 0.05 -0.04 1.64 1.83 3k8eA1 LEU 203 HD13 0.37 0.02 0.01 -0.04 0.93 1.29 3k8eA1 LEU 203 HD23 0.18 0.00 0.05 -0.04 0.89 1.08 3k8eA1 GLU 204 H -0.14 0.21 -0.38 -0.55 8.60 7.75 3k8eA1 GLU 204 HA 0.01 0.06 0.25 -0.75 4.29 3.85 3k8eA1 GLU 204 HB2 0.01 -0.01 -0.15 -0.04 2.09 1.91 3k8eA1 GLU 204 HB3 -0.00 -0.06 0.03 -0.04 1.99 1.91 3k8eA1 GLU 204 HG2 -0.01 0.37 0.03 -0.04 2.34 2.69 3k8eA1 GLU 204 HG3 0.02 0.00 -0.28 -0.04 2.34 2.04 3k8eA1 HIS 205 H 0.06 0.30 -0.37 -0.55 8.41 7.86 3k8eA1 HIS 205 HA -0.02 0.07 0.61 -0.75 4.63 4.54 3k8eA1 HIS 205 HB2 -0.07 0.07 0.09 -0.04 3.26 3.31 3k8eA1 HIS 205 HB3 -0.04 0.03 -0.08 -0.04 3.20 3.07 3k8eA1 HIS 205 HD2 -0.04 -0.00 -0.08 -0.04 6.97 6.80 3k8eA1 HIS 205 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 3k8eA1 ILE 206 H 0.04 0.29 -0.18 -0.55 8.25 7.85 3k8eA1 ILE 206 HA 0.04 0.09 0.54 -0.75 4.18 4.10 3k8eA1 ILE 206 HB 0.04 0.04 0.22 -0.04 1.89 2.15 3k8eA1 ILE 206 HG12 0.02 -0.02 0.01 -0.04 1.49 1.46 3k8eA1 ILE 206 HG13 0.02 -0.01 -0.02 -0.04 1.21 1.17 3k8eA1 ILE 206 HG23 0.05 -0.01 -0.07 -0.04 0.93 0.85 3k8eA1 ILE 206 HD13 -0.01 -0.02 -0.12 -0.04 0.88 0.69 3k8eA1 GLU 207 H 0.04 0.48 0.06 -0.55 8.60 8.63 3k8eA1 GLU 207 HA 0.04 0.10 0.46 -0.75 4.29 4.15 3k8eA1 GLU 207 HB2 0.04 0.01 0.08 -0.04 2.09 2.18 3k8eA1 GLU 207 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.94 3k8eA1 GLU 207 HG2 0.11 -0.03 0.00 -0.04 2.34 2.39 3k8eA1 GLU 207 HG3 0.14 0.02 0.06 -0.04 2.34 2.52 3k8eA1 MET 208 H -0.01 0.17 -0.54 -0.55 8.47 7.54 3k8eA1 MET 208 HA -0.07 0.08 0.29 -0.75 4.52 4.07 3k8eA1 MET 208 HB2 -0.00 0.21 0.17 -0.04 2.15 2.48 3k8eA1 MET 208 HB3 -0.03 -0.10 0.22 -0.04 2.03 2.08 3k8eA1 MET 208 HG2 -0.02 0.14 -0.26 -0.04 2.63 2.45 3k8eA1 MET 208 HG3 -0.02 -0.05 -0.04 -0.04 2.56 2.42 3k8eA1 MET 208 HE3 -0.06 -0.02 0.01 -0.04 2.10 1.99 3k8eA1 LEU 209 H -0.00 0.22 -0.10 -0.55 8.37 7.94 3k8eA1 LEU 209 HA 0.01 0.17 0.80 -0.75 4.35 4.57 3k8eA1 LEU 209 HB2 -0.00 -0.04 0.00 -0.04 1.64 1.56 3k8eA1 LEU 209 HB3 -0.04 -0.10 -0.07 -0.04 1.64 1.39 3k8eA1 LEU 209 HG 0.02 0.23 -0.59 -0.04 1.64 1.26 3k8eA1 LEU 209 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.64 3k8eA1 LEU 209 HD23 0.04 0.05 -0.04 -0.04 0.89 0.89 3k8eA1 GLU 210 H 0.02 0.25 0.05 -0.55 8.60 8.37 3k8eA1 GLU 210 HA 0.05 0.07 0.31 -0.75 4.29 3.97 3k8eA1 GLU 210 HB2 0.03 0.04 0.10 -0.04 2.09 2.23 3k8eA1 GLU 210 HB3 0.04 0.02 0.03 -0.04 1.99 2.04 3k8eA1 GLU 210 HG2 0.22 0.02 -0.02 -0.04 2.34 2.52 3k8eA1 GLU 210 HG3 0.08 0.03 0.04 -0.04 2.34 2.46 3k8eA1 GLN 211 H -0.02 0.13 -0.25 -0.55 8.47 7.78 3k8eA1 GLN 211 HA 0.08 0.08 0.26 -0.75 4.36 4.02 3k8eA1 GLN 211 HB2 -0.20 0.05 0.01 -0.04 2.15 1.97 3k8eA1 GLN 211 HB3 -0.11 0.02 0.02 -0.04 2.02 1.91 3k8eA1 GLN 211 HG2 -0.45 0.00 -0.22 -0.04 2.40 1.69 3k8eA1 GLN 211 HG3 -1.51 0.08 -0.13 -0.04 2.39 0.79 3k8eA1 GLN 211 HE21 0.07 0.06 -0.07 -0.04 6.97 6.99 3k8eA1 GLN 211 HE22 -0.74 0.05 -0.10 -0.04 7.69 6.86 3k8eA1 LEU 212 H 0.04 0.42 -0.44 -0.55 8.37 7.84 3k8eA1 LEU 212 HA 0.21 0.06 0.43 -0.75 4.35 4.30 3k8eA1 LEU 212 HB2 0.08 0.14 0.01 -0.04 1.64 1.84 3k8eA1 LEU 212 HB3 0.18 -0.06 -0.02 -0.04 1.64 1.70 3k8eA1 LEU 212 HG 0.03 -0.04 -0.02 -0.04 1.64 1.57 3k8eA1 LEU 212 HD13 0.06 0.03 -0.03 -0.04 0.93 0.95 3k8eA1 LEU 212 HD23 0.16 0.03 0.08 -0.04 0.89 1.12 3k8eA1 ARG 213 H 0.19 0.53 -0.22 -0.55 8.46 8.41 3k8eA1 ARG 213 HA 0.22 -0.03 0.49 -0.75 4.34 4.26 3k8eA1 ARG 213 HB2 0.16 -0.01 0.17 -0.04 1.90 2.18 3k8eA1 ARG 213 HB3 0.30 0.04 0.03 -0.04 1.80 2.13 3k8eA1 ARG 213 HG2 0.68 0.02 -0.06 -0.04 1.67 2.26 3k8eA1 ARG 213 HG3 0.29 -0.13 0.10 -0.04 1.67 1.89 3k8eA1 ARG 213 HD2 -0.58 -0.01 -0.07 -0.04 3.22 2.52 3k8eA1 ARG 213 HD3 0.09 0.19 -0.13 -0.04 3.22 3.32 3k8eA1 VAL 214 H 0.44 0.32 -0.28 -0.55 8.24 8.17 3k8eA1 VAL 214 HA 0.82 0.08 0.36 -0.75 4.13 4.63 3k8eA1 VAL 214 HB 0.39 0.11 0.04 -0.04 2.12 2.62 3k8eA1 VAL 214 HG13 0.52 0.04 -0.34 -0.04 0.97 1.14 3k8eA1 VAL 214 HG23 0.67 -0.01 -0.04 -0.04 0.95 1.53 3k8eA1 LEU 215 H 0.33 0.15 -0.11 -0.55 8.37 8.20 3k8eA1 LEU 215 HA 0.23 0.27 0.47 -0.75 4.35 4.56 3k8eA1 LEU 215 HB2 0.31 -0.02 0.12 -0.04 1.64 2.01 3k8eA1 LEU 215 HB3 0.23 0.06 0.07 -0.04 1.64 1.96 3k8eA1 LEU 215 HG 0.35 -0.05 0.01 -0.04 1.64 1.91 3k8eA1 LEU 215 HD13 0.35 0.03 -0.16 -0.04 0.93 1.11 3k8eA1 LEU 215 HD23 0.25 0.06 -0.01 -0.04 0.89 1.14 3k8eA1 TRP 216 H 0.38 0.55 -0.18 -0.55 7.97 8.17 3k8eA1 TRP 216 HA -0.04 0.01 0.33 -0.75 4.62 4.16 3k8eA1 TRP 216 HB2 -0.03 -0.10 0.12 -0.04 3.23 3.17 3k8eA1 TRP 216 HB3 -0.09 0.09 0.19 -0.04 3.23 3.38 3k8eA1 TRP 216 HD1 -1.56 0.12 -0.15 -0.04 7.22 5.59 3k8eA1 TRP 216 HE1 -0.51 0.04 -0.04 -0.04 10.20 9.65 3k8eA1 TRP 216 HE3 -0.04 0.02 0.06 -0.04 7.59 7.58 3k8eA1 TRP 216 HZ2 -0.12 0.03 0.03 -0.04 7.44 7.35 3k8eA1 TRP 216 HZ3 -0.04 0.00 0.04 -0.04 7.13 7.09 3k8eA1 TRP 216 HH2 -0.06 0.01 0.04 -0.04 7.19 7.14 3k8eA1 TYR 217 H 0.24 0.33 -0.38 -0.55 8.29 7.93 3k8eA1 TYR 217 HA -0.30 0.10 0.69 -0.75 4.56 4.30 3k8eA1 TYR 217 HB2 -0.39 0.08 0.12 -0.04 3.06 2.83 3k8eA1 TYR 217 HB3 -0.73 -0.05 0.15 -0.04 2.98 2.31 3k8eA1 TYR 217 HD2 -0.12 0.12 0.04 -0.04 7.15 7.15 3k8eA1 TYR 217 HE2 0.05 0.02 -0.01 -0.04 6.85 6.87 3k8eA1 GLY 218 H 0.03 0.53 -0.34 -0.55 8.43 8.11 3k8eA1 GLY 218 HA2 -0.01 0.03 0.30 -0.51 4.01 3.82 3k8eA1 GLY 218 HA3 -0.03 0.02 0.44 -0.51 4.01 3.93 3k8eA1 GLU 219 H 0.19 0.44 0.01 -0.55 8.60 8.69 3k8eA1 GLU 219 HA 0.15 0.13 0.76 -0.75 4.29 4.58 3k8eA1 GLU 219 HB2 0.51 0.06 -0.01 -0.04 2.09 2.61 3k8eA1 GLU 219 HB3 0.41 -0.12 0.06 -0.04 1.99 2.31 3k8eA1 GLU 219 HG2 0.20 0.10 -0.35 -0.04 2.34 2.25 3k8eA1 GLU 219 HG3 0.60 -0.02 -0.06 -0.04 2.34 2.82 3k8eA1 LYS 220 H 0.12 0.08 0.19 -0.55 8.42 8.26 3k8eA1 LYS 220 HA 0.14 0.20 0.59 -0.75 4.32 4.50 3k8eA1 LYS 220 HB2 -0.01 -0.06 0.13 -0.04 1.87 1.89 3k8eA1 LYS 220 HB3 -0.02 0.00 -0.04 -0.04 1.79 1.70 3k8eA1 LYS 220 HG2 -0.05 0.09 -0.18 -0.04 1.46 1.28 3k8eA1 LYS 220 HG3 -0.05 0.05 -0.07 -0.04 1.46 1.35 3k8eA1 LYS 220 HD2 -0.32 0.01 -0.02 -0.04 1.69 1.32 3k8eA1 LYS 220 HD3 -0.85 -0.04 -0.06 -0.04 1.68 0.69 3k8eA1 LYS 220 HE2 -0.12 0.06 -0.03 -0.04 2.99 2.85 3k8eA1 LYS 220 HE3 -0.25 -0.03 -0.03 -0.04 2.99 2.63 3k8eA1 ILE 221 H 0.25 0.23 0.17 -0.55 8.25 8.35 3k8eA1 ILE 221 HA 0.18 0.37 0.86 -0.75 4.18 4.84 3k8eA1 ILE 221 HB 0.32 -0.08 0.09 -0.04 1.89 2.18 3k8eA1 ILE 221 HG12 0.22 0.06 -0.12 -0.04 1.49 1.61 3k8eA1 ILE 221 HG13 0.28 -0.02 -0.27 -0.04 1.21 1.16 3k8eA1 ILE 221 HG23 0.23 0.02 -0.31 -0.04 0.93 0.82 3k8eA1 ILE 221 HD13 0.24 -0.00 -0.09 -0.04 0.88 1.00 3k8eA1 HIS 222 H 0.22 0.52 0.26 -0.55 8.41 8.86 3k8eA1 HIS 222 HA -0.16 0.11 0.71 -0.75 4.63 4.54 3k8eA1 HIS 222 HB2 -0.11 -0.05 -0.00 -0.04 3.26 3.05 3k8eA1 HIS 222 HB3 -0.07 -0.01 0.06 -0.04 3.20 3.14 3k8eA1 HIS 222 HD2 -0.11 -0.07 -0.24 -0.04 6.97 6.51 3k8eA1 HIS 222 HE1 -0.24 0.16 0.08 -0.04 7.75 7.70 3k8eA1 VAL 223 H -0.75 0.72 0.24 -0.55 8.24 7.90 3k8eA1 VAL 223 HA -0.12 0.20 0.79 -0.75 4.13 4.25 3k8eA1 VAL 223 HB -0.20 0.07 -0.01 -0.04 2.12 1.93 3k8eA1 VAL 223 HG13 -0.05 -0.03 -0.40 -0.04 0.97 0.45 3k8eA1 VAL 223 HG23 -0.01 -0.02 -0.34 -0.04 0.95 0.54 3k8eA1 ALA 224 H -0.11 0.48 0.29 -0.55 8.40 8.52 3k8eA1 ALA 224 HA -0.13 0.15 0.85 -0.75 4.34 4.45 3k8eA1 ALA 224 HB3 -0.00 0.01 0.01 -0.04 1.41 1.39 3k8eA1 VAL 225 H -0.05 0.14 0.10 -0.55 8.24 7.88 3k8eA1 VAL 225 HA -0.04 0.16 0.62 -0.75 4.13 4.11 3k8eA1 VAL 225 HB -0.03 -0.04 0.10 -0.04 2.12 2.11 3k8eA1 VAL 225 HG13 -0.02 0.03 -0.14 -0.04 0.97 0.80 3k8eA1 VAL 225 HG23 -0.03 -0.00 -0.05 -0.04 0.95 0.82 3k8eA1 ALA 226 H -0.04 0.80 0.41 -0.55 8.40 9.03 3k8eA1 ALA 226 HA -0.04 -0.05 0.39 -0.75 4.34 3.88 3k8eA1 ALA 226 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 3k8eA1 GLN 227 H -0.03 0.10 0.18 -0.55 8.47 8.18 3k8eA1 GLN 227 HA -0.02 0.09 0.42 -0.75 4.36 4.09 3k8eA1 GLN 227 HB2 -0.02 0.02 0.13 -0.04 2.15 2.23 3k8eA1 GLN 227 HB3 -0.02 -0.06 -0.08 -0.04 2.02 1.82 3k8eA1 GLN 227 HG2 -0.01 -0.03 -0.01 -0.04 2.40 2.31 3k8eA1 GLN 227 HG3 -0.01 0.03 0.09 -0.04 2.39 2.46 3k8eA1 GLN 227 HE21 -0.01 0.03 -0.02 -0.04 6.97 6.92 3k8eA1 GLN 227 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.57 3k8eA1 GLU 228 H -0.03 0.14 -0.93 -0.55 8.60 7.24 3k8eA1 GLU 228 HA -0.01 0.07 0.59 -0.75 4.29 4.18 3k8eA1 GLU 228 HB2 -0.01 0.16 -0.38 -0.04 2.09 1.82 3k8eA1 GLU 228 HB3 -0.02 -0.14 -0.18 -0.04 1.99 1.61 3k8eA1 GLU 228 HG2 -0.01 0.01 -0.26 -0.04 2.34 2.03 3k8eA1 GLU 228 HG3 -0.01 0.04 -0.02 -0.04 2.34 2.31 3k8eA1 VAL 229 H -0.02 0.15 0.07 -0.55 8.24 7.90 3k8eA1 VAL 229 HA -0.03 0.12 0.44 -0.75 4.13 3.90 3k8eA1 VAL 229 HB -0.02 -0.05 0.16 -0.04 2.12 2.17 3k8eA1 VAL 229 HG13 -0.04 0.02 -0.14 -0.04 0.97 0.77 3k8eA1 VAL 229 HG23 -0.03 0.00 0.00 -0.04 0.95 0.88 3k8eA1 PRO 230 HA -0.03 0.04 0.27 -0.51 4.44 4.22 3k8eA1 PRO 230 HB2 -0.04 0.13 -0.03 -0.04 2.28 2.30 3k8eA1 PRO 230 HB3 -0.03 -0.02 0.09 -0.04 2.02 2.01 3k8eA1 PRO 230 HG2 -0.05 0.01 0.00 -0.04 2.03 1.95 3k8eA1 PRO 230 HG3 -0.06 -0.02 0.04 -0.04 2.03 1.95 3k8eA1 PRO 230 HD2 -0.05 0.03 0.19 -0.04 3.68 3.81 3k8eA1 PRO 230 HD3 -0.04 0.29 0.33 -0.04 3.65 4.19 3k8eA1 GLY 231 H -0.02 0.10 0.08 -0.55 8.43 8.04 3k8eA1 GLY 231 HA2 -0.02 0.07 0.57 -0.51 4.01 4.12 3k8eA1 GLY 231 HA3 -0.02 0.03 0.29 -0.51 4.01 3.80 3k8eA1 THR 232 H -0.02 0.06 0.13 -0.55 8.28 7.89 3k8eA1 THR 232 HA -0.03 0.04 0.36 -0.75 4.39 4.00 3k8eA1 THR 232 HB -0.02 -0.01 0.10 -0.04 4.32 4.35 3k8eA1 THR 232 HG23 -0.02 0.03 0.02 -0.04 1.22 1.21 3k8eA1 GLY 233 H -0.02 0.02 0.13 -0.55 8.43 8.02 3k8eA1 GLY 233 HA2 -0.02 0.15 0.48 -0.51 4.01 4.11 3k8eA1 GLY 233 HA3 -0.02 -0.04 0.34 -0.51 4.01 3.79 3k8eA1 VAL 234 H -0.02 0.54 0.22 -0.55 8.24 8.44 3k8eA1 VAL 234 HA -0.02 0.06 0.89 -0.75 4.13 4.30 3k8eA1 VAL 234 HB -0.02 0.01 0.15 -0.04 2.12 2.23 3k8eA1 VAL 234 HG13 -0.02 -0.02 -0.21 -0.04 0.97 0.68 3k8eA1 VAL 234 HG23 -0.03 0.03 -0.18 -0.04 0.95 0.74 3k8eA1 ASP 235 H -0.02 0.09 0.10 -0.55 8.40 8.02 3k8eA1 ASP 235 HA -0.02 0.26 0.94 -0.75 4.63 5.06 3k8eA1 ASP 235 HB2 -0.01 -0.02 0.01 -0.04 2.71 2.65 3k8eA1 ASP 235 HB3 -0.01 0.03 0.09 -0.04 2.70 2.77 3k8eA1 THR 236 H -0.02 -0.00 0.17 -0.55 8.28 7.89 3k8eA1 THR 236 HA -0.02 0.33 0.87 -0.75 4.39 4.81 3k8eA1 THR 236 HB -0.01 -0.02 0.14 -0.04 4.32 4.39 3k8eA1 THR 236 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.10 3k8eA1 PRO 237 HA -0.02 0.13 0.52 -0.51 4.44 4.56 3k8eA1 PRO 237 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 3k8eA1 PRO 237 HB3 -0.01 0.09 0.11 -0.04 2.02 2.16 3k8eA1 PRO 237 HG2 -0.01 0.05 0.13 -0.04 2.03 2.15 3k8eA1 PRO 237 HG3 -0.02 0.19 0.13 -0.04 2.03 2.30 3k8eA1 PRO 237 HD2 -0.01 0.06 0.25 -0.04 3.68 3.94 3k8eA1 PRO 237 HD3 -0.02 0.23 0.17 -0.04 3.65 4.00 3k8eA1 GLU 238 H -0.01 0.13 -0.18 -0.55 8.60 7.99 3k8eA1 GLU 238 HA -0.01 0.12 0.46 -0.75 4.29 4.11 3k8eA1 GLU 238 HB2 -0.01 -0.04 0.03 -0.04 2.09 2.03 3k8eA1 GLU 238 HB3 -0.01 0.08 0.00 -0.04 1.99 2.02 3k8eA1 GLU 238 HG2 -0.01 0.07 0.02 -0.04 2.34 2.38 3k8eA1 GLU 238 HG3 -0.01 0.01 0.03 -0.04 2.34 2.33 3k8eA1 ASP 239 H -0.01 0.03 -0.17 -0.55 8.40 7.70 3k8eA1 ASP 239 HA -0.02 0.10 0.45 -0.75 4.63 4.41 3k8eA1 ASP 239 HB2 -0.02 -0.08 0.23 -0.04 2.71 2.80 3k8eA1 ASP 239 HB3 -0.02 0.23 0.15 -0.04 2.70 3.03 3k8eA1 LEU 240 H -0.02 0.33 -0.29 -0.55 8.37 7.85 3k8eA1 LEU 240 HA -0.03 0.05 0.37 -0.75 4.35 4.00 3k8eA1 LEU 240 HB2 -0.02 0.00 0.02 -0.04 1.64 1.59 3k8eA1 LEU 240 HB3 -0.02 0.10 0.16 -0.04 1.64 1.84 3k8eA1 LEU 240 HG -0.02 0.01 -0.18 -0.04 1.64 1.42 3k8eA1 LEU 240 HD13 -0.02 0.02 -0.08 -0.04 0.93 0.81 3k8eA1 LEU 240 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.78 3k8eA1 GLU 241 H -0.02 0.61 -0.00 -0.55 8.60 8.64 3k8eA1 GLU 241 HA -0.01 0.03 0.44 -0.75 4.29 4.00 3k8eA1 GLU 241 HB2 -0.01 -0.00 0.13 -0.04 2.09 2.17 3k8eA1 GLU 241 HB3 -0.01 0.05 0.18 -0.04 1.99 2.17 3k8eA1 GLU 241 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 3k8eA1 GLU 241 HG3 -0.01 0.02 -0.18 -0.04 2.34 2.13 3k8eA1 ARG 242 H -0.02 0.46 -0.26 -0.55 8.46 8.09 3k8eA1 ARG 242 HA -0.02 0.02 0.38 -0.75 4.34 3.97 3k8eA1 ARG 242 HB2 -0.02 -0.04 0.09 -0.04 1.90 1.89 3k8eA1 ARG 242 HB3 -0.02 0.10 0.20 -0.04 1.80 2.04 3k8eA1 ARG 242 HG2 -0.02 0.05 -0.25 -0.04 1.67 1.40 3k8eA1 ARG 242 HG3 -0.02 -0.03 -0.08 -0.04 1.67 1.49 3k8eA1 ARG 242 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 3k8eA1 ARG 242 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.12 3k8eA1 VAL 243 H -0.03 0.64 0.01 -0.55 8.24 8.31 3k8eA1 VAL 243 HA -0.04 -0.04 0.35 -0.75 4.13 3.65 3k8eA1 VAL 243 HB -0.04 0.06 0.11 -0.04 2.12 2.21 3k8eA1 VAL 243 HG13 -0.09 -0.01 -0.17 -0.04 0.97 0.66 3k8eA1 VAL 243 HG23 -0.04 -0.01 -0.02 -0.04 0.95 0.85 3k8eA1 ARG 244 H -0.03 0.52 -0.33 -0.55 8.46 8.07 3k8eA1 ARG 244 HA -0.04 -0.01 0.40 -0.75 4.34 3.94 3k8eA1 ARG 244 HB2 -0.02 0.14 0.17 -0.04 1.90 2.15 3k8eA1 ARG 244 HB3 -0.02 -0.07 -0.01 -0.04 1.80 1.67 3k8eA1 ARG 244 HG2 -0.02 -0.16 0.11 -0.04 1.67 1.56 3k8eA1 ARG 244 HG3 -0.02 0.08 0.07 -0.04 1.67 1.76 3k8eA1 ARG 244 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.07 3k8eA1 ARG 244 HD3 -0.01 -0.06 0.02 -0.04 3.22 3.13 3k8eA1 ALA 245 H -0.02 0.37 -0.25 -0.55 8.40 7.94 3k8eA1 ALA 245 HA -0.01 0.03 0.50 -0.75 4.34 4.11 3k8eA1 ALA 245 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 3k8eA1 GLU 246 H -0.03 0.26 -0.29 -0.55 8.60 8.00 3k8eA1 GLU 246 HA -0.02 0.19 0.71 -0.75 4.29 4.41 3k8eA1 GLU 246 HB2 -0.03 -0.02 0.04 -0.04 2.09 2.04 3k8eA1 GLU 246 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.92 3k8eA1 GLU 246 HG2 -0.02 0.00 -0.10 -0.04 2.34 2.18 3k8eA1 GLU 246 HG3 -0.03 0.04 -0.07 -0.04 2.34 2.24