============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. HIS 33 0.900 -17.438 12.267 0.489 -99.200 -91.000 TRP 34 1.040 -22.859 13.476 6.720 -99.200 -91.000 TRP6 34 1.020 -24.570 12.335 7.877 -99.200 -91.000 TYR 35 0.840 -23.708 12.542 -1.535 -99.200 -91.000 TRP 46 1.040 -26.342 20.031 3.555 -99.200 -91.000 TRP6 46 1.020 -27.379 21.403 1.945 -99.200 -91.000 TYR 48 0.840 -15.311 19.173 0.760 -99.200 -91.000 PHE 61 1.000 -27.979 21.886 7.148 -99.200 -91.000 TYR 70 0.840 -17.191 9.089 10.425 -99.200 -91.000 TYR 85 0.840 -30.371 16.688 5.696 -99.200 -91.000 TYR 86 0.840 -30.494 9.319 1.160 -99.200 -91.000 TRP 90 1.040 -16.575 8.155 -2.331 -99.200 -91.000 TRP6 90 1.020 -16.391 7.016 -4.395 -99.200 -91.000 PHE 97 1.000 -24.454 6.874 -1.751 -99.200 -91.000 PHE 117 1.000 -63.705 13.886 -5.162 -99.200 -91.000 PHE 134 1.000 -58.253 12.978 -4.129 -99.200 -91.000 PHE 138 1.000 -53.400 13.946 6.773 -99.200 -91.000 TYR 139 0.840 -47.251 17.861 11.836 -99.200 -91.000 TRP 147 1.040 -62.474 3.586 1.788 -99.200 -91.000 TRP6 147 1.020 -63.691 4.936 0.282 -99.200 -91.000 TRP 160 1.040 -50.316 8.900 4.281 -99.200 -91.000 TRP6 160 1.020 -50.989 6.634 4.264 -99.200 -91.000 TYR 170 0.840 -46.698 14.595 6.730 -99.200 -91.000 TYR 183 0.840 -71.040 2.926 -7.383 -99.200 -91.000 HIS 186 0.900 -73.966 -3.285 -0.754 -99.200 -91.000 TYR 189 0.840 -71.145 2.813 -2.305 -99.200 -91.000 HIS 195 0.900 -54.548 14.068 12.059 -99.200 -91.000 PHE 204 1.000 -70.611 8.084 -3.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z91D1 GLU 1 HA -0.03 -0.04 0.08 -0.75 4.29 3.55 2z91D1 GLU 1 HB2 -0.02 0.01 0.06 -0.04 2.09 2.09 2z91D1 GLU 1 HB3 -0.02 -0.04 0.17 -0.04 1.99 2.05 2z91D1 GLU 1 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.30 2z91D1 GLU 1 HG3 -0.02 0.02 0.05 -0.04 2.34 2.34 2z91D1 LEU 2 H -0.06 0.28 0.00 -0.55 8.37 8.05 2z91D1 LEU 2 HA -0.03 0.07 0.69 -0.75 4.35 4.32 2z91D1 LEU 2 HB2 -0.06 0.04 -0.01 -0.04 1.64 1.58 2z91D1 LEU 2 HB3 -0.09 -0.01 0.15 -0.04 1.64 1.65 2z91D1 LEU 2 HG -0.06 -0.06 -0.06 -0.04 1.64 1.42 2z91D1 LEU 2 HD13 -0.05 0.02 -0.23 -0.04 0.93 0.62 2z91D1 LEU 2 HD23 -0.02 0.02 -0.05 -0.04 0.89 0.80 2z91D1 VAL 3 H -0.02 0.19 0.08 -0.55 8.24 7.94 2z91D1 VAL 3 HA -0.03 0.12 0.55 -0.75 4.13 4.02 2z91D1 VAL 3 HB -0.00 -0.04 0.11 -0.04 2.12 2.15 2z91D1 VAL 3 HG13 0.00 0.00 -0.24 -0.04 0.97 0.69 2z91D1 VAL 3 HG23 -0.01 0.03 -0.05 -0.04 0.95 0.88 2z91D1 MET 4 H -0.02 0.25 0.15 -0.55 8.47 8.30 2z91D1 MET 4 HA -0.02 0.22 0.71 -0.75 4.52 4.68 2z91D1 MET 4 HB2 -0.03 0.03 -0.13 -0.04 2.15 1.98 2z91D1 MET 4 HB3 -0.07 -0.05 -0.19 -0.04 2.03 1.68 2z91D1 MET 4 HG2 -0.09 0.09 -0.26 -0.04 2.63 2.33 2z91D1 MET 4 HG3 -0.14 0.01 -0.47 -0.04 2.56 1.92 2z91D1 MET 4 HE3 -0.05 0.01 -0.32 -0.04 2.10 1.70 2z91D1 THR 5 H 0.02 0.87 0.28 -0.55 8.28 8.91 2z91D1 THR 5 HA 0.03 0.14 1.07 -0.75 4.39 4.88 2z91D1 THR 5 HB 0.04 0.01 0.16 -0.04 4.32 4.48 2z91D1 THR 5 HG23 0.03 -0.00 -0.15 -0.04 1.22 1.06 2z91D1 GLN 6 H 0.05 0.13 0.20 -0.55 8.47 8.31 2z91D1 GLN 6 HA 0.11 0.36 1.07 -0.75 4.36 5.14 2z91D1 GLN 6 HB2 0.08 -0.05 0.05 -0.04 2.15 2.19 2z91D1 GLN 6 HB3 0.14 0.16 -0.10 -0.04 2.02 2.17 2z91D1 GLN 6 HG2 0.07 0.14 -0.02 -0.04 2.40 2.55 2z91D1 GLN 6 HG3 0.04 -0.12 -0.14 -0.04 2.39 2.13 2z91D1 GLN 6 HE21 0.23 0.33 0.12 -0.04 6.97 7.61 2z91D1 GLN 6 HE22 0.34 0.13 -0.10 -0.04 7.69 8.02 2z91D1 THR 7 H 0.11 0.45 0.24 -0.55 8.28 8.53 2z91D1 THR 7 HA 0.05 0.07 0.82 -0.75 4.39 4.58 2z91D1 THR 7 HB 0.05 -0.01 0.01 -0.04 4.32 4.33 2z91D1 THR 7 HG23 0.03 -0.00 0.03 -0.04 1.22 1.24 2z91D1 PRO 8 HA 0.03 0.04 0.40 -0.51 4.44 4.41 2z91D1 PRO 8 HB2 0.02 0.05 0.15 -0.04 2.28 2.46 2z91D1 PRO 8 HB3 0.02 0.00 0.14 -0.04 2.02 2.14 2z91D1 PRO 8 HG2 0.03 -0.01 -0.42 -0.04 2.03 1.59 2z91D1 PRO 8 HG3 0.02 0.03 0.01 -0.04 2.03 2.05 2z91D1 PRO 8 HD2 0.04 0.10 0.29 -0.04 3.68 4.08 2z91D1 PRO 8 HD3 0.03 0.09 0.25 -0.04 3.65 3.98 2z91D1 ALA 9 H 0.02 0.08 0.21 -0.55 8.40 8.17 2z91D1 ALA 9 HA 0.03 0.29 0.61 -0.75 4.34 4.52 2z91D1 ALA 9 HB3 0.01 -0.01 0.15 -0.04 1.41 1.52 2z91D1 ILE 10 H 0.01 0.11 0.10 -0.55 8.25 7.92 2z91D1 ILE 10 HA 0.02 0.27 0.96 -0.75 4.18 4.68 2z91D1 ILE 10 HB -0.01 -0.06 0.04 -0.04 1.89 1.82 2z91D1 ILE 10 HG12 -0.01 0.11 -0.10 -0.04 1.49 1.46 2z91D1 ILE 10 HG13 -0.01 -0.12 -0.25 -0.04 1.21 0.78 2z91D1 ILE 10 HG23 0.00 0.00 -0.04 -0.04 0.93 0.86 2z91D1 ILE 10 HD13 -0.05 -0.00 -0.04 -0.04 0.88 0.75 2z91D1 MET 11 H 0.03 0.74 0.33 -0.55 8.47 9.03 2z91D1 MET 11 HA 0.02 0.04 0.68 -0.75 4.52 4.51 2z91D1 MET 11 HB2 0.02 0.03 0.09 -0.04 2.15 2.25 2z91D1 MET 11 HB3 0.02 0.01 -0.21 -0.04 2.03 1.82 2z91D1 MET 11 HG2 0.03 0.04 -0.17 -0.04 2.63 2.49 2z91D1 MET 11 HG3 0.03 -0.05 -0.22 -0.04 2.56 2.28 2z91D1 MET 11 HE3 -0.01 -0.02 -0.09 -0.04 2.10 1.94 2z91D1 SER 12 H 0.04 0.16 0.20 -0.55 8.46 8.31 2z91D1 SER 12 HA 0.07 0.28 1.10 -0.75 4.49 5.18 2z91D1 SER 12 HB2 0.13 0.07 -0.14 -0.04 3.95 3.97 2z91D1 SER 12 HB3 0.10 -0.05 -0.10 -0.04 3.93 3.84 2z91D1 ALA 13 H 0.05 0.58 0.29 -0.55 8.40 8.78 2z91D1 ALA 13 HA 0.02 0.09 0.76 -0.75 4.34 4.46 2z91D1 ALA 13 HB3 -0.00 0.04 -0.12 -0.04 1.41 1.29 2z91D1 SER 14 H 0.00 0.13 0.14 -0.55 8.46 8.18 2z91D1 SER 14 HA -0.01 0.17 0.63 -0.75 4.49 4.54 2z91D1 SER 14 HB2 -0.01 -0.03 0.02 -0.04 3.95 3.89 2z91D1 SER 14 HB3 -0.01 0.10 0.08 -0.04 3.93 4.05 2z91D1 PRO 15 HA -0.02 0.03 0.28 -0.51 4.44 4.23 2z91D1 PRO 15 HB2 -0.01 0.04 0.04 -0.04 2.28 2.31 2z91D1 PRO 15 HB3 -0.02 -0.05 0.09 -0.04 2.02 2.01 2z91D1 PRO 15 HG2 -0.02 0.02 0.12 -0.04 2.03 2.11 2z91D1 PRO 15 HG3 -0.02 0.04 0.11 -0.04 2.03 2.11 2z91D1 PRO 15 HD2 -0.02 0.05 0.22 -0.04 3.68 3.88 2z91D1 PRO 15 HD3 -0.03 0.26 0.27 -0.04 3.65 4.11 2z91D1 GLY 16 H -0.02 0.65 0.27 -0.55 8.43 8.78 2z91D1 GLY 16 HA2 -0.03 -0.02 0.36 -0.51 4.01 3.81 2z91D1 GLY 16 HA3 -0.02 0.13 0.68 -0.51 4.01 4.29 2z91D1 GLU 17 H -0.02 0.42 -0.31 -0.55 8.60 8.13 2z91D1 GLU 17 HA -0.03 0.18 0.89 -0.75 4.29 4.57 2z91D1 GLU 17 HB2 -0.02 0.02 0.14 -0.04 2.09 2.18 2z91D1 GLU 17 HB3 -0.02 -0.03 0.02 -0.04 1.99 1.92 2z91D1 GLU 17 HG2 -0.01 0.15 0.10 -0.04 2.34 2.53 2z91D1 GLU 17 HG3 -0.02 0.08 -0.03 -0.04 2.34 2.33 2z91D1 LYS 18 H -0.04 0.04 0.20 -0.55 8.42 8.06 2z91D1 LYS 18 HA -0.08 0.29 0.35 -0.75 4.32 4.12 2z91D1 LYS 18 HB2 -0.05 0.04 0.19 -0.04 1.87 2.01 2z91D1 LYS 18 HB3 -0.04 -0.10 0.07 -0.04 1.79 1.67 2z91D1 LYS 18 HG2 -0.07 -0.03 -0.16 -0.04 1.46 1.16 2z91D1 LYS 18 HG3 -0.07 0.06 0.05 -0.04 1.46 1.46 2z91D1 LYS 18 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.62 2z91D1 LYS 18 HD3 -0.04 -0.05 -0.05 -0.04 1.68 1.49 2z91D1 LYS 18 HE2 -0.05 -0.01 -0.14 -0.04 2.99 2.75 2z91D1 LYS 18 HE3 -0.05 0.01 -0.09 -0.04 2.99 2.82 2z91D1 VAL 19 H -0.11 0.64 0.27 -0.55 8.24 8.49 2z91D1 VAL 19 HA -0.06 0.15 0.83 -0.75 4.13 4.30 2z91D1 VAL 19 HB -0.15 -0.10 0.02 -0.04 2.12 1.84 2z91D1 VAL 19 HG13 -0.09 0.01 -0.21 -0.04 0.97 0.63 2z91D1 VAL 19 HG23 -0.07 0.05 -0.30 -0.04 0.95 0.58 2z91D1 THR 20 H -0.06 0.28 0.14 -0.55 8.28 8.10 2z91D1 THR 20 HA -0.11 0.33 1.01 -0.75 4.39 4.86 2z91D1 THR 20 HB -0.03 -0.03 0.00 -0.04 4.32 4.21 2z91D1 THR 20 HG23 -0.03 -0.01 -0.21 -0.04 1.22 0.93 2z91D1 MET 21 H -0.13 0.61 0.33 -0.55 8.47 8.73 2z91D1 MET 21 HA 0.03 0.23 0.97 -0.75 4.52 5.00 2z91D1 MET 21 HB2 0.13 0.05 0.01 -0.04 2.15 2.30 2z91D1 MET 21 HB3 -0.00 0.03 -0.05 -0.04 2.03 1.97 2z91D1 MET 21 HG2 -0.25 0.21 0.10 -0.04 2.63 2.65 2z91D1 MET 21 HG3 -0.28 -0.13 0.01 -0.04 2.56 2.13 2z91D1 MET 21 HE3 -0.23 -0.00 -0.21 -0.04 2.10 1.62 2z91D1 THR 22 H 0.12 0.49 0.31 -0.55 8.28 8.65 2z91D1 THR 22 HA 0.24 0.29 1.28 -0.75 4.39 5.44 2z91D1 THR 22 HB 0.13 0.01 0.08 -0.04 4.32 4.49 2z91D1 THR 22 HG23 0.06 -0.00 -0.12 -0.04 1.22 1.12 2z91D1 CYS 23 H 0.30 0.72 0.32 -0.55 8.50 9.29 2z91D1 CYS 23 HA 0.13 0.16 0.79 -0.75 4.58 4.92 2z91D1 CYS 23 HB2 0.10 0.00 -0.21 -0.04 2.97 2.82 2z91D1 CYS 23 HB3 0.31 -0.03 0.02 -0.04 2.97 3.22 2z91D1 SER 24 H 0.08 0.77 0.27 -0.55 8.46 9.04 2z91D1 SER 24 HA 0.12 0.34 1.13 -0.75 4.49 5.32 2z91D1 SER 24 HB2 0.07 -0.05 0.07 -0.04 3.95 4.00 2z91D1 SER 24 HB3 0.06 -0.02 0.22 -0.04 3.93 4.15 2z91D1 ALA 25 H 0.12 0.50 0.23 -0.55 8.40 8.71 2z91D1 ALA 25 HA 0.02 0.18 0.79 -0.75 4.34 4.56 2z91D1 ALA 25 HB3 0.06 -0.01 0.03 -0.04 1.41 1.46 2z91D1 SER 26 H 0.00 0.38 0.22 -0.55 8.46 8.52 2z91D1 SER 26 HA 0.02 0.07 0.50 -0.75 4.49 4.32 2z91D1 SER 26 HB2 0.00 -0.01 0.14 -0.04 3.95 4.04 2z91D1 SER 26 HB3 0.00 0.07 0.22 -0.04 3.93 4.17 2z91D1 SER 27 H 0.01 0.19 -0.13 -0.55 8.46 7.98 2z91D1 SER 27 HA 0.02 0.11 0.64 -0.75 4.49 4.51 2z91D1 SER 27 HB2 0.00 -0.01 -0.05 -0.04 3.95 3.85 2z91D1 SER 27 HB3 0.01 -0.01 0.04 -0.04 3.93 3.94 2z91D1 SER 29 H 0.03 0.08 0.04 -0.55 8.46 8.06 2z91D1 SER 29 HA 0.08 0.14 0.11 -0.75 4.49 4.07 2z91D1 SER 29 HB2 0.04 -0.02 0.05 -0.04 3.95 3.97 2z91D1 SER 29 HB3 0.06 0.03 -0.04 -0.04 3.93 3.93 2z91D1 VAL 30 H 0.15 0.61 0.31 -0.55 8.24 8.75 2z91D1 VAL 30 HA 0.03 0.05 0.74 -0.75 4.13 4.19 2z91D1 VAL 30 HB -0.06 -0.21 0.12 -0.04 2.12 1.94 2z91D1 VAL 30 HG13 -0.03 0.07 -0.17 -0.04 0.97 0.80 2z91D1 VAL 30 HG23 -0.11 0.06 -0.06 -0.04 0.95 0.80 2z91D1 SER 31 H 0.04 0.06 0.17 -0.55 8.46 8.18 2z91D1 SER 31 HA 0.12 0.15 0.77 -0.75 4.49 4.78 2z91D1 SER 31 HB2 0.07 0.03 0.02 -0.04 3.95 4.03 2z91D1 SER 31 HB3 0.06 0.02 0.06 -0.04 3.93 4.04 2z91D1 SER 32 H 0.03 -0.07 0.07 -0.55 8.46 7.94 2z91D1 SER 32 HA 0.09 0.26 0.77 -0.75 4.49 4.85 2z91D1 SER 32 HB2 0.12 0.08 -0.01 -0.04 3.95 4.09 2z91D1 SER 32 HB3 0.10 -0.11 0.04 -0.04 3.93 3.92 2z91D1 VAL 33 H 0.19 0.08 0.11 -0.55 8.24 8.07 2z91D1 VAL 33 HA -0.18 0.31 0.60 -0.75 4.13 4.10 2z91D1 VAL 33 HB -0.21 -0.07 -0.25 -0.04 2.12 1.55 2z91D1 VAL 33 HG13 -0.15 -0.01 -0.23 -0.04 0.97 0.54 2z91D1 VAL 33 HG23 -1.06 0.15 -0.07 -0.04 0.95 -0.08 2z91D1 HIS 34 H -0.05 0.63 0.40 -0.55 8.41 8.84 2z91D1 HIS 34 HA 0.12 0.28 1.03 -0.75 4.63 5.31 2z91D1 HIS 34 HB2 0.13 -0.02 0.02 -0.04 3.26 3.36 2z91D1 HIS 34 HB3 -0.08 0.09 0.16 -0.04 3.20 3.34 2z91D1 HIS 34 HD2 0.30 0.06 -0.05 -0.04 6.97 7.23 2z91D1 HIS 34 HE1 0.11 -0.02 -0.01 -0.04 7.75 7.79 2z91D1 TRP 35 H 0.27 0.52 0.40 -0.55 7.97 8.61 2z91D1 TRP 35 HA 0.26 0.42 1.08 -0.75 4.62 5.63 2z91D1 TRP 35 HB2 0.22 -0.06 -0.00 -0.04 3.23 3.35 2z91D1 TRP 35 HB3 0.29 0.05 -0.07 -0.04 3.23 3.46 2z91D1 TRP 35 HD1 0.13 -0.02 -0.39 -0.04 7.22 6.89 2z91D1 TRP 35 HE1 0.15 0.04 -0.22 -0.04 10.20 10.12 2z91D1 TRP 35 HE3 0.24 0.02 -0.34 -0.04 7.59 7.47 2z91D1 TRP 35 HZ2 0.15 -0.02 -0.39 -0.04 7.44 7.14 2z91D1 TRP 35 HZ3 0.12 0.05 -0.27 -0.04 7.13 7.00 2z91D1 TRP 35 HH2 0.10 0.04 -0.45 -0.04 7.19 6.84 2z91D1 TYR 36 H 0.61 0.63 0.38 -0.55 8.29 9.36 2z91D1 TYR 36 HA 0.37 0.14 1.11 -0.75 4.56 5.42 2z91D1 TYR 36 HB2 0.36 -0.02 0.01 -0.04 3.06 3.37 2z91D1 TYR 36 HB3 0.23 -0.01 -0.08 -0.04 2.98 3.08 2z91D1 TYR 36 HD2 0.28 0.04 -0.36 -0.04 7.15 7.08 2z91D1 TYR 36 HE2 0.20 -0.01 -0.17 -0.04 6.85 6.83 2z91D1 GLN 37 H 0.20 0.75 0.35 -0.55 8.47 9.22 2z91D1 GLN 37 HA -0.56 0.29 1.01 -0.75 4.36 4.35 2z91D1 GLN 37 HB2 -1.18 -0.02 -0.05 -0.04 2.15 0.86 2z91D1 GLN 37 HB3 -0.56 0.03 0.09 -0.04 2.02 1.54 2z91D1 GLN 37 HG2 -0.59 -0.04 -0.27 -0.04 2.40 1.45 2z91D1 GLN 37 HG3 -1.30 0.03 -0.09 -0.04 2.39 1.00 2z91D1 GLN 37 HE21 -0.63 -0.01 -0.06 -0.04 6.97 6.22 2z91D1 GLN 37 HE22 -0.59 0.05 -0.11 -0.04 7.69 7.00 2z91D1 GLN 38 H -0.32 0.52 0.26 -0.55 8.47 8.39 2z91D1 GLN 38 HA -0.05 0.19 0.68 -0.75 4.36 4.44 2z91D1 GLN 38 HB2 0.11 -0.07 -0.20 -0.04 2.15 1.95 2z91D1 GLN 38 HB3 0.15 -0.02 0.03 -0.04 2.02 2.14 2z91D1 GLN 38 HG2 0.03 -0.05 -0.33 -0.04 2.40 2.00 2z91D1 GLN 38 HG3 0.01 0.16 -0.24 -0.04 2.39 2.28 2z91D1 GLN 38 HE21 -0.06 -0.09 0.01 -0.04 6.97 6.80 2z91D1 GLN 38 HE22 -0.01 0.29 0.15 -0.04 7.69 8.08 2z91D1 LYS 39 H -0.07 0.19 0.02 -0.55 8.42 8.01 2z91D1 LYS 39 HA -0.08 0.13 0.83 -0.75 4.32 4.44 2z91D1 LYS 39 HB2 -0.04 -0.03 0.02 -0.04 1.87 1.78 2z91D1 LYS 39 HB3 -0.04 0.02 0.09 -0.04 1.79 1.82 2z91D1 LYS 39 HG2 -0.13 0.14 -0.01 -0.04 1.46 1.42 2z91D1 LYS 39 HG3 -0.13 -0.05 -0.08 -0.04 1.46 1.15 2z91D1 LYS 39 HD2 -0.03 -0.07 0.00 -0.04 1.69 1.55 2z91D1 LYS 39 HD3 -0.04 -0.00 0.05 -0.04 1.68 1.65 2z91D1 LYS 39 HE2 -0.07 0.21 -0.03 -0.04 2.99 3.05 2z91D1 LYS 39 HE3 -0.10 -0.09 -0.03 -0.04 2.99 2.74 2z91D1 SER 40 H -0.02 0.15 0.14 -0.55 8.46 8.19 2z91D1 SER 40 HA 0.00 0.03 0.40 -0.75 4.49 4.17 2z91D1 SER 40 HB2 0.01 0.01 0.13 -0.04 3.95 4.06 2z91D1 SER 40 HB3 -0.00 0.02 0.15 -0.04 3.93 4.06 2z91D1 GLY 41 H 0.00 0.13 0.19 -0.55 8.43 8.21 2z91D1 GLY 41 HA2 0.00 -0.03 0.37 -0.51 4.01 3.84 2z91D1 GLY 41 HA3 -0.00 0.08 0.49 -0.51 4.01 4.07 2z91D1 THR 42 H -0.01 0.45 -0.30 -0.55 8.28 7.88 2z91D1 THR 42 HA 0.00 0.20 1.02 -0.75 4.39 4.86 2z91D1 THR 42 HB 0.01 -0.09 0.17 -0.04 4.32 4.37 2z91D1 THR 42 HG23 0.00 -0.00 -0.11 -0.04 1.22 1.07 2z91D1 SER 43 H 0.01 0.09 0.15 -0.55 8.46 8.15 2z91D1 SER 43 HA -0.01 0.17 0.75 -0.75 4.49 4.64 2z91D1 SER 43 HB2 -0.01 -0.00 0.13 -0.04 3.95 4.03 2z91D1 SER 43 HB3 0.00 -0.08 0.09 -0.04 3.93 3.90 2z91D1 PRO 44 HA 0.08 0.20 0.42 -0.51 4.44 4.63 2z91D1 PRO 44 HB2 0.00 -0.03 -0.07 -0.04 2.28 2.14 2z91D1 PRO 44 HB3 0.05 -0.01 -0.04 -0.04 2.02 1.98 2z91D1 PRO 44 HG2 -0.21 0.02 0.02 -0.04 2.03 1.81 2z91D1 PRO 44 HG3 -0.10 0.06 0.01 -0.04 2.03 1.96 2z91D1 PRO 44 HD2 -0.04 0.06 0.16 -0.04 3.68 3.82 2z91D1 PRO 44 HD3 -0.06 0.12 0.21 -0.04 3.65 3.89 2z91D1 LYS 45 H 0.23 0.36 0.28 -0.55 8.42 8.74 2z91D1 LYS 45 HA 0.22 0.06 0.74 -0.75 4.32 4.58 2z91D1 LYS 45 HB2 0.15 0.07 -0.06 -0.04 1.87 1.99 2z91D1 LYS 45 HB3 0.21 0.01 0.14 -0.04 1.79 2.10 2z91D1 LYS 45 HG2 0.30 -0.02 -0.03 -0.04 1.46 1.66 2z91D1 LYS 45 HG3 0.33 0.19 -0.19 -0.04 1.46 1.75 2z91D1 LYS 45 HD2 0.16 -0.08 0.14 -0.04 1.69 1.86 2z91D1 LYS 45 HD3 0.13 -0.02 0.04 -0.04 1.68 1.79 2z91D1 LYS 45 HE2 0.11 0.02 -0.01 -0.04 2.99 3.07 2z91D1 LYS 45 HE3 0.10 0.07 0.01 -0.04 2.99 3.13 2z91D1 ARG 46 H 0.27 0.11 0.10 -0.55 8.46 8.39 2z91D1 ARG 46 HA -0.17 0.04 0.57 -0.75 4.34 4.03 2z91D1 ARG 46 HB2 0.16 -0.02 0.10 -0.04 1.90 2.10 2z91D1 ARG 46 HB3 0.05 0.01 0.06 -0.04 1.80 1.88 2z91D1 ARG 46 HG2 -0.06 -0.01 -0.22 -0.04 1.67 1.33 2z91D1 ARG 46 HG3 -0.51 0.04 0.04 -0.04 1.67 1.19 2z91D1 ARG 46 HD2 -0.12 -0.05 -0.09 -0.04 3.22 2.92 2z91D1 ARG 46 HD3 0.10 -0.00 -0.04 -0.04 3.22 3.24 2z91D1 TRP 47 H 0.20 0.80 0.56 -0.55 7.97 8.98 2z91D1 TRP 47 HA -0.01 0.20 0.89 -0.75 4.62 4.95 2z91D1 TRP 47 HB2 0.09 -0.07 -0.13 -0.04 3.23 3.08 2z91D1 TRP 47 HB3 0.14 -0.04 -0.20 -0.04 3.23 3.09 2z91D1 TRP 47 HD1 -0.19 -0.02 -0.19 -0.04 7.22 6.78 2z91D1 TRP 47 HE1 -3.02 -0.03 -0.07 -0.04 10.20 7.04 2z91D1 TRP 47 HE3 -0.03 0.08 -0.23 -0.04 7.59 7.37 2z91D1 TRP 47 HZ2 -0.41 -0.05 0.02 -0.04 7.44 6.96 2z91D1 TRP 47 HZ3 -0.04 -0.01 -0.07 -0.04 7.13 6.97 2z91D1 TRP 47 HH2 -0.05 0.01 0.01 -0.04 7.19 7.11 2z91D1 ILE 48 H 0.19 0.25 0.29 -0.55 8.25 8.44 2z91D1 ILE 48 HA 0.06 0.35 0.77 -0.75 4.18 4.61 2z91D1 ILE 48 HB 0.43 -0.16 -0.08 -0.04 1.89 2.04 2z91D1 ILE 48 HG12 -0.00 0.12 -0.16 -0.04 1.49 1.41 2z91D1 ILE 48 HG13 0.12 0.02 -0.82 -0.04 1.21 0.48 2z91D1 ILE 48 HG23 0.14 0.04 -0.46 -0.04 0.93 0.61 2z91D1 ILE 48 HD13 -0.03 -0.02 -0.30 -0.04 0.88 0.49 2z91D1 TYR 49 H 0.05 0.61 0.17 -0.55 8.29 8.57 2z91D1 TYR 49 HA -0.36 0.14 1.02 -0.75 4.56 4.61 2z91D1 TYR 49 HB2 -0.47 -0.06 0.09 -0.04 3.06 2.57 2z91D1 TYR 49 HB3 -0.29 0.02 -0.08 -0.04 2.98 2.59 2z91D1 TYR 49 HD2 -0.11 0.01 -0.17 -0.04 7.15 6.83 2z91D1 TYR 49 HE2 -0.06 0.05 -0.29 -0.04 6.85 6.50 2z91D1 ASP 50 H -0.06 0.12 0.15 -0.55 8.40 8.06 2z91D1 ASP 50 HA 0.07 -0.01 0.38 -0.75 4.63 4.32 2z91D1 ASP 50 HB2 -0.24 -0.03 -0.22 -0.04 2.71 2.17 2z91D1 ASP 50 HB3 -0.24 0.03 0.33 -0.04 2.70 2.77 2z91D1 THR 51 H 0.15 0.44 -0.02 -0.55 8.28 8.30 2z91D1 THR 51 HA 0.27 0.11 0.19 -0.75 4.39 4.21 2z91D1 THR 51 HB 0.30 -0.03 -0.16 -0.04 4.32 4.39 2z91D1 THR 51 HG23 0.15 0.06 -0.33 -0.04 1.22 1.06 2z91D1 SER 52 H -0.05 0.48 -0.49 -0.55 8.46 7.86 2z91D1 SER 52 HA 0.02 0.07 0.74 -0.75 4.49 4.57 2z91D1 SER 52 HB2 -0.01 0.01 0.22 -0.04 3.95 4.13 2z91D1 SER 52 HB3 0.04 0.01 -0.27 -0.04 3.93 3.67 2z91D1 LYS 53 H -0.30 0.51 0.18 -0.55 8.42 8.24 2z91D1 LYS 53 HA -0.19 0.15 0.87 -0.75 4.32 4.40 2z91D1 LYS 53 HB2 -1.62 0.00 0.05 -0.04 1.87 0.26 2z91D1 LYS 53 HB3 -0.54 -0.01 0.05 -0.04 1.79 1.26 2z91D1 LYS 53 HG2 -0.21 0.04 -0.02 -0.04 1.46 1.23 2z91D1 LYS 53 HG3 -0.31 0.01 0.06 -0.04 1.46 1.18 2z91D1 LYS 53 HD2 -0.42 -0.06 -0.01 -0.04 1.69 1.16 2z91D1 LYS 53 HD3 -0.17 -0.01 0.00 -0.04 1.68 1.47 2z91D1 LYS 53 HE2 -0.08 0.02 0.01 -0.04 2.99 2.90 2z91D1 LYS 53 HE3 -0.10 0.03 0.05 -0.04 2.99 2.92 2z91D1 LEU 54 H -0.07 0.13 0.19 -0.55 8.37 8.07 2z91D1 LEU 54 HA -0.06 0.29 1.03 -0.75 4.35 4.86 2z91D1 LEU 54 HB2 -0.07 -0.11 0.12 -0.04 1.64 1.54 2z91D1 LEU 54 HB3 -0.16 0.14 0.03 -0.04 1.64 1.60 2z91D1 LEU 54 HG -0.06 -0.05 -0.07 -0.04 1.64 1.41 2z91D1 LEU 54 HD13 -0.05 0.10 -0.02 -0.04 0.93 0.92 2z91D1 LEU 54 HD23 -0.12 0.02 -0.20 -0.04 0.89 0.55 2z91D1 PRO 55 HA -0.00 0.03 0.64 -0.51 4.44 4.60 2z91D1 PRO 55 HB2 -0.09 0.09 -0.01 -0.04 2.28 2.23 2z91D1 PRO 55 HB3 -0.11 -0.06 -0.02 -0.04 2.02 1.79 2z91D1 PRO 55 HG2 -0.21 0.12 -0.05 -0.04 2.03 1.85 2z91D1 PRO 55 HG3 -0.05 -0.01 -0.25 -0.04 2.03 1.67 2z91D1 PRO 55 HD2 -0.15 0.46 0.07 -0.04 3.68 4.01 2z91D1 PRO 55 HD3 0.17 -0.02 -0.15 -0.04 3.65 3.61 2z91D1 SER 56 H -0.06 0.05 0.14 -0.55 8.46 8.05 2z91D1 SER 56 HA -0.06 0.02 0.38 -0.75 4.49 4.07 2z91D1 SER 56 HB2 -0.04 -0.00 0.10 -0.04 3.95 3.97 2z91D1 SER 56 HB3 -0.04 0.01 0.03 -0.04 3.93 3.89 2z91D1 GLY 57 H -0.08 0.09 0.13 -0.55 8.43 8.03 2z91D1 GLY 57 HA2 -0.05 -0.06 0.32 -0.51 4.01 3.71 2z91D1 GLY 57 HA3 -0.07 0.18 0.71 -0.51 4.01 4.31 2z91D1 VAL 58 H -0.27 0.42 -0.14 -0.55 8.24 7.70 2z91D1 VAL 58 HA -0.80 0.14 0.73 -0.75 4.13 3.46 2z91D1 VAL 58 HB -0.46 -0.04 0.12 -0.04 2.12 1.70 2z91D1 VAL 58 HG13 -1.16 0.06 -0.08 -0.04 0.97 -0.26 2z91D1 VAL 58 HG23 -1.09 0.07 0.01 -0.04 0.95 -0.09 2z91D1 PRO 59 HA 0.06 -0.03 0.38 -0.51 4.44 4.35 2z91D1 PRO 59 HB2 0.52 -0.02 0.07 -0.04 2.28 2.81 2z91D1 PRO 59 HB3 0.19 -0.02 0.11 -0.04 2.02 2.26 2z91D1 PRO 59 HG2 0.44 0.03 0.07 -0.04 2.03 2.53 2z91D1 PRO 59 HG3 0.19 0.04 0.09 -0.04 2.03 2.31 2z91D1 PRO 59 HD2 0.30 0.09 0.19 -0.04 3.68 4.22 2z91D1 PRO 59 HD3 0.05 0.38 0.36 -0.04 3.65 4.40 2z91D1 GLY 60 H 0.04 0.08 0.19 -0.55 8.43 8.20 2z91D1 GLY 60 HA2 0.01 0.24 0.50 -0.51 4.01 4.25 2z91D1 GLY 60 HA3 0.01 -0.03 0.38 -0.51 4.01 3.86 2z91D1 ARG 61 H 0.06 -0.02 -0.36 -0.55 8.46 7.59 2z91D1 ARG 61 HA -0.05 0.07 0.45 -0.75 4.34 4.05 2z91D1 ARG 61 HB2 -0.17 -0.13 0.10 -0.04 1.90 1.66 2z91D1 ARG 61 HB3 -0.05 -0.01 0.07 -0.04 1.80 1.77 2z91D1 ARG 61 HG2 0.06 -0.11 0.01 -0.04 1.67 1.58 2z91D1 ARG 61 HG3 -0.11 0.09 -0.11 -0.04 1.67 1.50 2z91D1 ARG 61 HD2 -0.17 0.16 0.02 -0.04 3.22 3.19 2z91D1 ARG 61 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.14 2z91D1 PHE 62 H 0.19 0.33 -0.47 -0.55 8.34 7.84 2z91D1 PHE 62 HA 0.01 0.21 0.73 -0.75 4.62 4.82 2z91D1 PHE 62 HB2 0.02 0.27 0.05 -0.04 3.15 3.45 2z91D1 PHE 62 HB3 0.09 -0.01 -0.10 -0.04 3.06 3.00 2z91D1 PHE 62 HD2 0.20 -0.00 -0.06 -0.04 7.28 7.38 2z91D1 PHE 62 HE2 0.01 -0.03 -0.10 -0.04 7.38 7.23 2z91D1 PHE 62 HZ 0.12 0.02 -0.05 -0.04 7.32 7.37 2z91D1 SER 63 H 0.05 0.44 0.33 -0.55 8.46 8.74 2z91D1 SER 63 HA 0.01 0.11 0.57 -0.75 4.49 4.43 2z91D1 SER 63 HB2 -0.02 0.01 0.11 -0.04 3.95 4.01 2z91D1 SER 63 HB3 -0.02 0.12 -0.24 -0.04 3.93 3.74 2z91D1 GLY 64 H -0.02 0.25 0.25 -0.55 8.43 8.37 2z91D1 GLY 64 HA2 -0.11 0.24 1.19 -0.51 4.01 4.82 2z91D1 GLY 64 HA3 -0.01 0.09 0.42 -0.51 4.01 4.00 2z91D1 SER 65 H 0.11 0.47 0.44 -0.55 8.46 8.94 2z91D1 SER 65 HA 0.07 0.09 0.49 -0.75 4.49 4.39 2z91D1 SER 65 HB2 0.01 -0.08 0.15 -0.04 3.95 3.99 2z91D1 SER 65 HB3 0.01 0.12 -0.25 -0.04 3.93 3.77 2z91D1 GLY 66 H 0.01 0.16 0.20 -0.55 8.43 8.25 2z91D1 GLY 66 HA2 -0.16 0.01 0.41 -0.51 4.01 3.76 2z91D1 GLY 66 HA3 -0.26 0.17 1.13 -0.51 4.01 4.55 2z91D1 SER 67 H -0.76 0.72 0.35 -0.55 8.46 8.22 2z91D1 SER 67 HA -0.12 0.13 0.40 -0.75 4.49 4.15 2z91D1 SER 67 HB2 -0.02 -0.07 0.16 -0.04 3.95 3.98 2z91D1 SER 67 HB3 -0.06 0.21 -0.04 -0.04 3.93 4.01 2z91D1 GLY 68 H 0.07 0.19 0.17 -0.55 8.43 8.31 2z91D1 GLY 68 HA2 0.07 0.00 0.41 -0.51 4.01 3.99 2z91D1 GLY 68 HA3 0.00 0.00 0.48 -0.51 4.01 3.98 2z91D1 THR 69 H 0.01 0.14 0.26 -0.55 8.28 8.14 2z91D1 THR 69 HA 0.19 0.22 0.95 -0.75 4.39 4.98 2z91D1 THR 69 HB 0.06 0.28 0.23 -0.04 4.32 4.85 2z91D1 THR 69 HG23 0.05 -0.02 -0.38 -0.04 1.22 0.82 2z91D1 SER 70 H -0.17 0.56 0.05 -0.55 8.46 8.36 2z91D1 SER 70 HA 0.10 0.27 1.10 -0.75 4.49 5.20 2z91D1 SER 70 HB2 -0.00 -0.02 -0.07 -0.04 3.95 3.81 2z91D1 SER 70 HB3 -0.09 -0.04 0.17 -0.04 3.93 3.94 2z91D1 TYR 71 H 0.29 0.64 0.37 -0.55 8.29 9.04 2z91D1 TYR 71 HA 0.15 0.18 1.08 -0.75 4.56 5.22 2z91D1 TYR 71 HB2 0.23 -0.04 -0.00 -0.04 3.06 3.20 2z91D1 TYR 71 HB3 0.37 0.08 0.07 -0.04 2.98 3.45 2z91D1 TYR 71 HD2 0.12 0.07 -0.34 -0.04 7.15 6.96 2z91D1 TYR 71 HE2 0.06 0.14 -0.41 -0.04 6.85 6.59 2z91D1 SER 72 H 0.31 0.66 0.40 -0.55 8.46 9.29 2z91D1 SER 72 HA 0.30 0.15 0.76 -0.75 4.49 4.95 2z91D1 SER 72 HB2 0.00 0.05 -0.01 -0.04 3.95 3.96 2z91D1 SER 72 HB3 0.10 -0.00 -0.14 -0.04 3.93 3.85 2z91D1 LEU 73 H -0.37 0.58 0.33 -0.55 8.37 8.36 2z91D1 LEU 73 HA -0.50 0.26 1.02 -0.75 4.35 4.38 2z91D1 LEU 73 HB2 -2.46 -0.04 -0.08 -0.04 1.64 -0.98 2z91D1 LEU 73 HB3 -1.01 -0.05 0.09 -0.04 1.64 0.63 2z91D1 LEU 73 HG -0.27 0.11 -0.07 -0.04 1.64 1.37 2z91D1 LEU 73 HD13 -0.24 -0.02 -0.17 -0.04 0.93 0.46 2z91D1 LEU 73 HD23 -0.31 -0.01 -0.39 -0.04 0.89 0.13 2z91D1 THR 74 H -0.17 0.77 0.36 -0.55 8.28 8.69 2z91D1 THR 74 HA -0.16 0.33 1.24 -0.75 4.39 5.05 2z91D1 THR 74 HB -0.09 0.01 0.04 -0.04 4.32 4.24 2z91D1 THR 74 HG23 -0.10 -0.00 -0.23 -0.04 1.22 0.85 2z91D1 ILE 75 H -0.19 0.83 0.30 -0.55 8.25 8.64 2z91D1 ILE 75 HA -0.47 0.26 0.80 -0.75 4.18 4.01 2z91D1 ILE 75 HB -0.25 -0.05 0.05 -0.04 1.89 1.60 2z91D1 ILE 75 HG12 -0.93 0.05 -0.23 -0.04 1.49 0.34 2z91D1 ILE 75 HG13 -0.30 -0.01 -0.34 -0.04 1.21 0.52 2z91D1 ILE 75 HG23 -0.53 -0.04 -0.28 -0.04 0.93 0.04 2z91D1 ILE 75 HD13 -0.18 -0.01 -0.15 -0.04 0.88 0.50 2z91D1 SER 76 H -0.19 0.69 0.15 -0.55 8.46 8.57 2z91D1 SER 76 HA -0.09 -0.00 0.40 -0.75 4.49 4.04 2z91D1 SER 76 HB2 -0.06 -0.04 0.02 -0.04 3.95 3.83 2z91D1 SER 76 HB3 -0.08 0.04 0.10 -0.04 3.93 3.95 2z91D1 SER 77 H -0.14 0.17 -0.27 -0.55 8.46 7.68 2z91D1 SER 77 HA -0.07 0.21 0.10 -0.75 4.49 3.98 2z91D1 SER 77 HB2 -0.04 0.01 -0.00 -0.04 3.95 3.87 2z91D1 SER 77 HB3 -0.05 0.10 -0.13 -0.04 3.93 3.81 2z91D1 MET 78 H -0.06 0.39 -0.14 -0.55 8.47 8.11 2z91D1 MET 78 HA -0.09 0.11 0.61 -0.75 4.52 4.39 2z91D1 MET 78 HB2 -0.05 0.03 -0.07 -0.04 2.15 2.01 2z91D1 MET 78 HB3 -0.04 0.22 0.04 -0.04 2.03 2.20 2z91D1 MET 78 HG2 -0.01 -0.12 -0.45 -0.04 2.63 2.00 2z91D1 MET 78 HG3 -0.00 0.02 -0.60 -0.04 2.56 1.93 2z91D1 MET 78 HE3 0.03 0.02 -0.26 -0.04 2.10 1.85 2z91D1 GLU 79 H 0.01 0.27 0.18 -0.55 8.60 8.51 2z91D1 GLU 79 HA 0.01 0.16 0.75 -0.75 4.29 4.46 2z91D1 GLU 79 HB2 0.05 0.08 0.05 -0.04 2.09 2.23 2z91D1 GLU 79 HB3 0.07 -0.13 -0.03 -0.04 1.99 1.85 2z91D1 GLU 79 HG2 0.05 0.03 0.01 -0.04 2.34 2.39 2z91D1 GLU 79 HG3 0.03 -0.02 0.09 -0.04 2.34 2.39 2z91D1 ALA 80 H 0.01 0.21 0.14 -0.55 8.40 8.22 2z91D1 ALA 80 HA 0.01 0.09 0.37 -0.75 4.34 4.05 2z91D1 ALA 80 HB3 -0.01 0.04 0.10 -0.04 1.41 1.50 2z91D1 GLU 81 H 0.04 -0.01 -0.37 -0.55 8.60 7.71 2z91D1 GLU 81 HA 0.03 0.14 0.41 -0.75 4.29 4.13 2z91D1 GLU 81 HB2 0.09 0.06 0.01 -0.04 2.09 2.21 2z91D1 GLU 81 HB3 0.05 0.03 0.08 -0.04 1.99 2.11 2z91D1 GLU 81 HG2 0.07 -0.11 -0.07 -0.04 2.34 2.20 2z91D1 GLU 81 HG3 0.08 0.05 -0.02 -0.04 2.34 2.41 2z91D1 ASP 82 H 0.08 0.56 -0.46 -0.55 8.40 8.04 2z91D1 ASP 82 HA 0.20 0.12 0.51 -0.75 4.63 4.70 2z91D1 ASP 82 HB2 0.10 0.08 0.04 -0.04 2.71 2.89 2z91D1 ASP 82 HB3 0.27 0.00 0.01 -0.04 2.70 2.94 2z91D1 ALA 83 H 0.05 0.33 -0.27 -0.55 8.40 7.97 2z91D1 ALA 83 HA 0.08 0.15 0.43 -0.75 4.34 4.24 2z91D1 ALA 83 HB3 0.02 -0.04 0.16 -0.04 1.41 1.51 2z91D1 ALA 84 H 0.09 0.45 0.47 -0.55 8.40 8.86 2z91D1 ALA 84 HA -0.08 -0.04 0.47 -0.75 4.34 3.93 2z91D1 ALA 84 HB3 -0.36 0.05 -0.15 -0.04 1.41 0.91 2z91D1 THR 85 H -0.27 0.51 0.32 -0.55 8.28 8.28 2z91D1 THR 85 HA -0.10 0.31 1.11 -0.75 4.39 4.96 2z91D1 THR 85 HB -0.16 0.01 0.14 -0.04 4.32 4.27 2z91D1 THR 85 HG23 -0.51 -0.01 -0.25 -0.04 1.22 0.40 2z91D1 TYR 86 H 0.06 0.75 0.38 -0.55 8.29 8.93 2z91D1 TYR 86 HA 0.00 0.42 1.26 -0.75 4.56 5.49 2z91D1 TYR 86 HB2 0.15 -0.02 0.11 -0.04 3.06 3.25 2z91D1 TYR 86 HB3 0.37 -0.03 -0.04 -0.04 2.98 3.23 2z91D1 TYR 86 HD2 -0.06 0.04 -0.15 -0.04 7.15 6.93 2z91D1 TYR 86 HE2 -0.63 0.04 -0.11 -0.04 6.85 6.12 2z91D1 TYR 87 H 0.37 0.57 0.32 -0.55 8.29 8.99 2z91D1 TYR 87 HA 0.16 0.07 0.95 -0.75 4.56 4.98 2z91D1 TYR 87 HB2 0.29 -0.08 0.06 -0.04 3.06 3.29 2z91D1 TYR 87 HB3 0.23 0.09 -0.01 -0.04 2.98 3.25 2z91D1 TYR 87 HD2 0.05 0.05 -0.21 -0.04 7.15 7.00 2z91D1 TYR 87 HE2 -0.03 0.10 -0.22 -0.04 6.85 6.65 2z91D1 CYS 88 H -0.12 0.06 0.20 -0.55 8.50 8.09 2z91D1 CYS 88 HA -0.88 0.37 1.07 -0.75 4.58 4.39 2z91D1 CYS 88 HB2 -0.97 0.03 0.02 -0.04 2.97 2.01 2z91D1 CYS 88 HB3 -2.64 0.02 -0.05 -0.04 2.97 0.26 2z91D1 GLN 89 H -0.34 0.51 0.37 -0.55 8.47 8.45 2z91D1 GLN 89 HA -0.41 0.25 0.81 -0.75 4.36 4.26 2z91D1 GLN 89 HB2 -0.70 0.03 -0.18 -0.04 2.15 1.25 2z91D1 GLN 89 HB3 -0.08 -0.13 -0.10 -0.04 2.02 1.67 2z91D1 GLN 89 HG2 -0.80 0.01 -0.20 -0.04 2.40 1.37 2z91D1 GLN 89 HG3 -1.69 0.20 -0.17 -0.04 2.39 0.69 2z91D1 GLN 89 HE21 -0.33 -0.08 -0.09 -0.04 6.97 6.43 2z91D1 GLN 89 HE22 -1.18 0.25 -0.07 -0.04 7.69 6.65 2z91D1 GLN 90 H -0.48 0.66 0.19 -0.55 8.47 8.30 2z91D1 GLN 90 HA -0.25 0.07 0.92 -0.75 4.36 4.35 2z91D1 GLN 90 HB2 -0.17 -0.16 0.06 -0.04 2.15 1.84 2z91D1 GLN 90 HB3 -0.24 0.08 -0.12 -0.04 2.02 1.69 2z91D1 GLN 90 HG2 -0.16 0.05 -0.07 -0.04 2.40 2.17 2z91D1 GLN 90 HG3 -0.27 0.14 0.09 -0.04 2.39 2.31 2z91D1 GLN 90 HE21 -0.16 0.17 -0.05 -0.04 6.97 6.89 2z91D1 GLN 90 HE22 -0.19 0.04 0.14 -0.04 7.69 7.64 2z91D1 TRP 91 H 0.01 0.06 0.07 -0.55 7.97 7.57 2z91D1 TRP 91 HA -0.16 0.31 0.89 -0.75 4.62 4.91 2z91D1 TRP 91 HB2 -0.16 -0.10 0.02 -0.04 3.23 2.95 2z91D1 TRP 91 HB3 -0.08 0.04 0.10 -0.04 3.23 3.25 2z91D1 TRP 91 HD1 -0.80 -0.08 -0.19 -0.04 7.22 6.11 2z91D1 TRP 91 HE1 -0.09 0.00 -0.10 -0.04 10.20 9.97 2z91D1 TRP 91 HE3 -0.06 0.01 0.05 -0.04 7.59 7.55 2z91D1 TRP 91 HZ2 0.01 -0.00 -0.03 -0.04 7.44 7.38 2z91D1 TRP 91 HZ3 -0.02 -0.01 0.01 -0.04 7.13 7.07 2z91D1 TRP 91 HH2 -0.00 -0.00 0.00 -0.04 7.19 7.14 2z91D1 SER 92 H -0.01 0.00 -0.00 -0.55 8.46 7.90 2z91D1 SER 92 HA 0.07 0.08 0.48 -0.75 4.49 4.36 2z91D1 SER 92 HB2 -0.01 0.07 0.17 -0.04 3.95 4.13 2z91D1 SER 92 HB3 0.02 0.12 0.05 -0.04 3.93 4.08 2z91D1 SER 93 H -0.05 0.06 -0.16 -0.55 8.46 7.76 2z91D1 SER 93 HA 0.00 0.21 0.87 -0.75 4.49 4.81 2z91D1 SER 93 HB2 -0.06 0.03 -0.12 -0.04 3.95 3.76 2z91D1 SER 93 HB3 -0.03 0.04 0.02 -0.04 3.93 3.92 2z91D1 ASN 94 H -0.02 0.17 0.10 -0.55 8.53 8.23 2z91D1 ASN 94 HA -0.07 0.07 0.71 -0.75 4.76 4.71 2z91D1 ASN 94 HB2 -0.01 0.02 -0.01 -0.04 2.88 2.84 2z91D1 ASN 94 HB3 0.01 0.00 -0.00 -0.04 2.79 2.76 2z91D1 ASN 94 HD21 -0.01 -0.02 0.04 -0.04 7.03 7.01 2z91D1 ASN 94 HD22 -0.01 0.02 -0.05 -0.04 7.74 7.66 2z91D1 PRO 95 HA -0.12 0.05 0.42 -0.51 4.44 4.29 2z91D1 PRO 95 HB2 -0.13 0.07 -0.03 -0.04 2.28 2.15 2z91D1 PRO 95 HB3 -0.07 -0.02 0.07 -0.04 2.02 1.96 2z91D1 PRO 95 HG2 -0.10 -0.01 -0.04 -0.04 2.03 1.85 2z91D1 PRO 95 HG3 -0.06 0.01 0.04 -0.04 2.03 1.97 2z91D1 PRO 95 HD2 -0.06 0.28 0.35 -0.04 3.68 4.21 2z91D1 PRO 95 HD3 -0.05 0.06 0.15 -0.04 3.65 3.76 2z91D1 PRO 96 HA -0.59 0.26 0.62 -0.51 4.44 4.22 2z91D1 PRO 96 HB2 -1.17 -0.04 0.23 -0.04 2.28 1.26 2z91D1 PRO 96 HB3 -2.22 0.00 0.15 -0.04 2.02 -0.09 2z91D1 PRO 96 HG2 -1.24 -0.01 0.10 -0.04 2.03 0.84 2z91D1 PRO 96 HG3 -0.76 0.08 0.11 -0.04 2.03 1.43 2z91D1 PRO 96 HD2 -0.34 0.09 0.15 -0.04 3.68 3.54 2z91D1 PRO 96 HD3 -0.22 0.03 0.24 -0.04 3.65 3.66 2z91D1 THR 97 H -0.30 0.26 0.37 -0.55 8.28 8.06 2z91D1 THR 97 HA -0.15 0.06 0.42 -0.75 4.39 3.97 2z91D1 THR 97 HB -0.09 0.02 0.15 -0.04 4.32 4.36 2z91D1 THR 97 HG23 -0.10 0.05 0.02 -0.04 1.22 1.14 2z91D1 PHE 98 H 0.08 0.18 0.26 -0.55 8.34 8.30 2z91D1 PHE 98 HA -0.14 0.20 1.06 -0.75 4.62 4.99 2z91D1 PHE 98 HB2 -0.15 -0.04 0.08 -0.04 3.15 2.99 2z91D1 PHE 98 HB3 -0.11 0.10 0.12 -0.04 3.06 3.13 2z91D1 PHE 98 HD2 -0.16 -0.02 -0.08 -0.04 7.28 6.97 2z91D1 PHE 98 HE2 -0.49 -0.03 -0.09 -0.04 7.38 6.73 2z91D1 PHE 98 HZ -0.30 -0.05 -0.08 -0.04 7.32 6.85 2z91D1 GLY 99 H 0.12 0.39 0.30 -0.55 8.43 8.69 2z91D1 GLY 99 HA2 0.04 0.30 0.79 -0.51 4.01 4.63 2z91D1 GLY 99 HA3 0.05 -0.08 0.36 -0.51 4.01 3.82 2z91D1 ALA 100 H 0.08 0.16 0.25 -0.55 8.40 8.34 2z91D1 ALA 100 HA 0.13 0.12 0.52 -0.75 4.34 4.35 2z91D1 ALA 100 HB3 0.06 0.01 0.18 -0.04 1.41 1.62 2z91D1 GLY 101 H 0.15 -0.15 -0.38 -0.55 8.43 7.50 2z91D1 GLY 101 HA2 -0.08 0.14 0.37 -0.51 4.01 3.94 2z91D1 GLY 101 HA3 -0.30 0.10 0.38 -0.51 4.01 3.68 2z91D1 THR 102 H -0.03 0.49 0.30 -0.55 8.28 8.49 2z91D1 THR 102 HA 0.04 0.37 1.01 -0.75 4.39 5.06 2z91D1 THR 102 HB 0.18 -0.09 0.10 -0.04 4.32 4.48 2z91D1 THR 102 HG23 0.08 -0.02 -0.35 -0.04 1.22 0.88 2z91D1 LYS 103 H 0.02 0.76 0.29 -0.55 8.42 8.94 2z91D1 LYS 103 HA 0.02 0.16 0.91 -0.75 4.32 4.65 2z91D1 LYS 103 HB2 -0.00 0.02 0.11 -0.04 1.87 1.96 2z91D1 LYS 103 HB3 0.02 -0.08 0.29 -0.04 1.79 1.98 2z91D1 LYS 103 HG2 0.04 -0.01 -0.20 -0.04 1.46 1.26 2z91D1 LYS 103 HG3 0.01 0.01 -0.08 -0.04 1.46 1.36 2z91D1 LYS 103 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2z91D1 LYS 103 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 2z91D1 LYS 103 HE2 0.08 -0.02 -0.06 -0.04 2.99 2.95 2z91D1 LYS 103 HE3 0.05 -0.02 -0.04 -0.04 2.99 2.94 2z91D1 LEU 104 H 0.12 0.89 0.46 -0.55 8.37 9.30 2z91D1 LEU 104 HA 0.07 0.25 0.88 -0.75 4.35 4.80 2z91D1 LEU 104 HB2 0.11 -0.02 -0.03 -0.04 1.64 1.66 2z91D1 LEU 104 HB3 0.24 -0.00 0.24 -0.04 1.64 2.08 2z91D1 LEU 104 HG 0.07 -0.04 -0.36 -0.04 1.64 1.27 2z91D1 LEU 104 HD13 0.01 0.01 -0.16 -0.04 0.93 0.75 2z91D1 LEU 104 HD23 0.03 0.04 -0.17 -0.04 0.89 0.74 2z91D1 GLU 105 H 0.07 0.52 0.37 -0.55 8.60 9.02 2z91D1 GLU 105 HA 0.07 0.16 0.98 -0.75 4.29 4.74 2z91D1 GLU 105 HB2 0.14 -0.03 0.00 -0.04 2.09 2.16 2z91D1 GLU 105 HB3 0.17 0.04 0.07 -0.04 1.99 2.22 2z91D1 GLU 105 HG2 0.11 0.00 -0.11 -0.04 2.34 2.30 2z91D1 GLU 105 HG3 0.08 0.01 -0.35 -0.04 2.34 2.04 2z91D1 VAL 106 H 0.05 0.14 0.17 -0.55 8.24 8.05 2z91D1 VAL 106 HA 0.03 0.20 0.65 -0.75 4.13 4.25 2z91D1 VAL 106 HB -0.03 0.01 0.09 -0.04 2.12 2.15 2z91D1 VAL 106 HG13 -0.04 0.03 -0.08 -0.04 0.97 0.85 2z91D1 VAL 106 HG23 0.00 -0.02 0.09 -0.04 0.95 0.99 2z91D1 LYS 107 H 0.01 0.60 0.23 -0.55 8.42 8.71 2z91D1 LYS 107 HA 0.15 0.07 0.56 -0.75 4.32 4.35 2z91D1 LYS 107 HB2 0.08 -0.05 -0.23 -0.04 1.87 1.62 2z91D1 LYS 107 HB3 0.02 -0.04 -0.41 -0.04 1.79 1.33 2z91D1 LYS 107 HG2 0.03 -0.06 -0.15 -0.04 1.46 1.25 2z91D1 LYS 107 HG3 0.02 0.09 -0.32 -0.04 1.46 1.21 2z91D1 LYS 107 HD2 0.16 0.06 -0.04 -0.04 1.69 1.83 2z91D1 LYS 107 HD3 0.18 -0.02 -0.06 -0.04 1.68 1.74 2z91D1 LYS 107 HE2 0.06 -0.01 -0.06 -0.04 2.99 2.94 2z91D1 LYS 107 HE3 0.08 0.00 -0.04 -0.04 2.99 2.98 2z91D1 ARG 108 H -0.49 0.24 0.14 -0.55 8.46 7.80 2z91D1 ARG 108 HA -0.17 0.07 0.60 -0.75 4.34 4.09 2z91D1 ARG 108 HB2 -0.26 -0.04 0.08 -0.04 1.90 1.64 2z91D1 ARG 108 HB3 -0.27 0.04 -0.20 -0.04 1.80 1.33 2z91D1 ARG 108 HG2 -0.78 0.09 -0.16 -0.04 1.67 0.78 2z91D1 ARG 108 HG3 -1.80 -0.08 -0.18 -0.04 1.67 -0.43 2z91D1 ARG 108 HD2 -0.23 0.06 -0.10 -0.04 3.22 2.92 2z91D1 ARG 108 HD3 -0.26 0.01 -0.30 -0.04 3.22 2.63 2z91D1 ALA 109 H -0.11 0.10 0.12 -0.55 8.40 7.97 2z91D1 ALA 109 HA 0.02 -0.03 0.46 -0.75 4.34 4.04 2z91D1 ALA 109 HB3 -0.00 0.01 0.12 -0.04 1.41 1.49 2z91D1 ASP 110 H 0.13 -0.01 0.20 -0.55 8.40 8.17 2z91D1 ASP 110 HA 0.46 0.13 0.34 -0.75 4.63 4.80 2z91D1 ASP 110 HB2 0.15 -0.10 0.12 -0.04 2.71 2.84 2z91D1 ASP 110 HB3 0.25 0.07 0.22 -0.04 2.70 3.20 2z91D1 ALA 111 H 0.37 0.67 0.41 -0.55 8.40 9.29 2z91D1 ALA 111 HA 0.14 0.03 0.64 -0.75 4.34 4.39 2z91D1 ALA 111 HB3 0.13 0.03 0.00 -0.04 1.41 1.53 2z91D1 ALA 112 H 0.11 0.12 0.19 -0.55 8.40 8.28 2z91D1 ALA 112 HA 0.12 0.04 0.75 -0.75 4.34 4.49 2z91D1 ALA 112 HB3 0.08 0.00 0.13 -0.04 1.41 1.57 2z91D1 PRO 113 HA 0.11 0.36 0.42 -0.51 4.44 4.82 2z91D1 PRO 113 HB2 -0.12 -0.05 -0.17 -0.04 2.28 1.89 2z91D1 PRO 113 HB3 -0.46 0.04 -0.11 -0.04 2.02 1.45 2z91D1 PRO 113 HG2 -0.10 0.02 0.00 -0.04 2.03 1.92 2z91D1 PRO 113 HG3 -0.27 0.02 -0.08 -0.04 2.03 1.66 2z91D1 PRO 113 HD2 -0.02 0.03 0.22 -0.04 3.68 3.87 2z91D1 PRO 113 HD3 -0.30 0.13 0.17 -0.04 3.65 3.62 2z91D1 THR 114 H 0.09 0.43 0.16 -0.55 8.28 8.42 2z91D1 THR 114 HA 0.03 0.13 0.76 -0.75 4.39 4.55 2z91D1 THR 114 HB 0.07 -0.10 0.20 -0.04 4.32 4.45 2z91D1 THR 114 HG23 0.05 -0.00 -0.08 -0.04 1.22 1.15 2z91D1 VAL 115 H 0.00 0.21 0.03 -0.55 8.24 7.93 2z91D1 VAL 115 HA 0.04 0.34 0.81 -0.75 4.13 4.57 2z91D1 VAL 115 HB -0.04 0.00 -0.03 -0.04 2.12 2.02 2z91D1 VAL 115 HG13 -0.07 0.01 -0.21 -0.04 0.97 0.65 2z91D1 VAL 115 HG23 -0.06 0.04 -0.12 -0.04 0.95 0.76 2z91D1 SER 116 H 0.11 0.42 0.30 -0.55 8.46 8.74 2z91D1 SER 116 HA -0.06 0.13 0.80 -0.75 4.49 4.60 2z91D1 SER 116 HB2 0.43 -0.08 0.14 -0.04 3.95 4.40 2z91D1 SER 116 HB3 -0.04 0.01 -0.01 -0.04 3.93 3.85 2z91D1 ILE 117 H -0.19 0.22 0.15 -0.55 8.25 7.88 2z91D1 ILE 117 HA 0.14 0.26 1.08 -0.75 4.18 4.90 2z91D1 ILE 117 HB -0.01 -0.04 -0.13 -0.04 1.89 1.67 2z91D1 ILE 117 HG12 0.52 0.00 -0.31 -0.04 1.49 1.66 2z91D1 ILE 117 HG13 0.32 0.15 -0.04 -0.04 1.21 1.60 2z91D1 ILE 117 HG23 0.10 -0.03 -0.11 -0.04 0.93 0.86 2z91D1 ILE 117 HD13 0.15 -0.03 -0.26 -0.04 0.88 0.70 2z91D1 PHE 118 H 0.36 0.69 0.24 -0.55 8.34 9.07 2z91D1 PHE 118 HA -0.14 0.21 0.99 -0.75 4.62 4.93 2z91D1 PHE 118 HB2 -0.12 -0.10 0.05 -0.04 3.15 2.95 2z91D1 PHE 118 HB3 -0.11 0.06 0.02 -0.04 3.06 2.99 2z91D1 PHE 118 HD2 -0.09 0.05 -0.19 -0.04 7.28 7.00 2z91D1 PHE 118 HE2 0.07 -0.00 -0.14 -0.04 7.38 7.26 2z91D1 PHE 118 HZ 0.19 -0.00 -0.09 -0.04 7.32 7.38 2z91D1 PRO 119 HA -0.37 0.11 0.49 -0.51 4.44 4.16 2z91D1 PRO 119 HB2 -0.33 0.04 -0.05 -0.04 2.28 1.89 2z91D1 PRO 119 HB3 -0.57 0.04 0.05 -0.04 2.02 1.50 2z91D1 PRO 119 HG2 -0.70 0.02 0.00 -0.04 2.03 1.31 2z91D1 PRO 119 HG3 -3.06 0.02 -0.08 -0.04 2.03 -1.14 2z91D1 PRO 119 HD2 -0.27 0.07 0.16 -0.04 3.68 3.59 2z91D1 PRO 119 HD3 -0.45 0.20 0.15 -0.04 3.65 3.51 2z91D1 PRO 120 HA -0.21 0.07 0.50 -0.51 4.44 4.29 2z91D1 PRO 120 HB2 -0.49 0.04 0.07 -0.04 2.28 1.86 2z91D1 PRO 120 HB3 -0.35 -0.13 0.09 -0.04 2.02 1.58 2z91D1 PRO 120 HG2 -1.63 0.03 -0.11 -0.04 2.03 0.28 2z91D1 PRO 120 HG3 -0.51 0.08 -0.48 -0.04 2.03 1.09 2z91D1 PRO 120 HD2 -0.65 0.09 0.12 -0.04 3.68 3.20 2z91D1 PRO 120 HD3 -0.30 0.11 0.11 -0.04 3.65 3.53 2z91D1 SER 121 H -0.11 0.04 0.19 -0.55 8.46 8.03 2z91D1 SER 121 HA -0.06 0.17 0.38 -0.75 4.49 4.22 2z91D1 SER 121 HB2 -0.04 -0.07 0.15 -0.04 3.95 3.95 2z91D1 SER 121 HB3 -0.06 0.12 0.14 -0.04 3.93 4.09 2z91D1 SER 122 H -0.03 0.14 0.15 -0.55 8.46 8.17 2z91D1 SER 122 HA -0.02 0.17 0.41 -0.75 4.49 4.29 2z91D1 SER 122 HB2 -0.02 -0.11 0.23 -0.04 3.95 4.01 2z91D1 SER 122 HB3 -0.01 0.06 0.03 -0.04 3.93 3.97 2z91D1 GLU 123 H -0.02 0.11 0.05 -0.55 8.60 8.19 2z91D1 GLU 123 HA -0.02 0.08 0.32 -0.75 4.29 3.91 2z91D1 GLU 123 HB2 -0.03 -0.04 0.04 -0.04 2.09 2.02 2z91D1 GLU 123 HB3 -0.02 0.07 0.01 -0.04 1.99 2.00 2z91D1 GLU 123 HG2 -0.02 0.06 0.04 -0.04 2.34 2.38 2z91D1 GLU 123 HG3 -0.01 0.02 0.08 -0.04 2.34 2.39 2z91D1 GLN 124 H -0.05 0.01 -0.47 -0.55 8.47 7.42 2z91D1 GLN 124 HA -0.04 0.02 0.31 -0.75 4.36 3.90 2z91D1 GLN 124 HB2 -0.07 -0.06 0.03 -0.04 2.15 2.01 2z91D1 GLN 124 HB3 -0.09 0.10 0.02 -0.04 2.02 2.01 2z91D1 GLN 124 HG2 -0.09 0.44 -0.52 -0.04 2.40 2.20 2z91D1 GLN 124 HG3 -0.06 -0.04 -0.07 -0.04 2.39 2.18 2z91D1 GLN 124 HE21 -0.09 0.03 -0.07 -0.04 6.97 6.80 2z91D1 GLN 124 HE22 -0.07 0.04 -0.11 -0.04 7.69 7.50 2z91D1 LEU 125 H -0.06 0.46 -0.05 -0.55 8.37 8.18 2z91D1 LEU 125 HA -0.03 0.13 0.42 -0.75 4.35 4.11 2z91D1 LEU 125 HB2 -0.01 0.09 0.17 -0.04 1.64 1.85 2z91D1 LEU 125 HB3 0.02 -0.07 0.02 -0.04 1.64 1.57 2z91D1 LEU 125 HG -0.10 0.06 0.04 -0.04 1.64 1.59 2z91D1 LEU 125 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 2z91D1 LEU 125 HD23 -0.06 0.00 -0.02 -0.04 0.89 0.77 2z91D1 THR 126 H -0.02 0.46 -0.22 -0.55 8.28 7.96 2z91D1 THR 126 HA -0.00 -0.02 0.34 -0.75 4.39 3.96 2z91D1 THR 126 HB -0.01 0.26 0.17 -0.04 4.32 4.70 2z91D1 THR 126 HG23 -0.01 -0.02 -0.15 -0.04 1.22 1.00 2z91D1 SER 127 H -0.02 0.42 -0.30 -0.55 8.46 8.01 2z91D1 SER 127 HA -0.01 0.03 0.52 -0.75 4.49 4.28 2z91D1 SER 127 HB2 -0.03 0.06 0.16 -0.04 3.95 4.10 2z91D1 SER 127 HB3 -0.02 -0.08 0.15 -0.04 3.93 3.94 2z91D1 GLY 128 H -0.01 0.72 -0.29 -0.55 8.43 8.30 2z91D1 GLY 128 HA2 0.00 -0.02 0.40 -0.51 4.01 3.88 2z91D1 GLY 128 HA3 -0.01 0.11 0.75 -0.51 4.01 4.35 2z91D1 GLY 129 H -0.03 0.33 -0.16 -0.55 8.43 8.02 2z91D1 GLY 129 HA2 -0.03 0.17 0.92 -0.51 4.01 4.56 2z91D1 GLY 129 HA3 -0.05 0.00 0.23 -0.51 4.01 3.69 2z91D1 ALA 130 H -0.08 0.69 0.10 -0.55 8.40 8.56 2z91D1 ALA 130 HA -0.22 0.08 0.64 -0.75 4.34 4.08 2z91D1 ALA 130 HB3 -0.24 0.00 -0.31 -0.04 1.41 0.83 2z91D1 SER 131 H -0.18 0.11 0.03 -0.55 8.46 7.87 2z91D1 SER 131 HA -0.18 0.29 0.94 -0.75 4.49 4.79 2z91D1 SER 131 HB2 -0.13 -0.06 0.05 -0.04 3.95 3.77 2z91D1 SER 131 HB3 -0.14 0.05 -0.17 -0.04 3.93 3.64 2z91D1 VAL 132 H -0.25 0.81 0.30 -0.55 8.24 8.55 2z91D1 VAL 132 HA -0.04 0.25 0.89 -0.75 4.13 4.47 2z91D1 VAL 132 HB -0.33 -0.05 0.17 -0.04 2.12 1.86 2z91D1 VAL 132 HG13 0.61 0.02 -0.14 -0.04 0.97 1.42 2z91D1 VAL 132 HG23 -0.08 0.01 -0.10 -0.04 0.95 0.74 2z91D1 VAL 133 H 0.04 0.33 0.17 -0.55 8.24 8.22 2z91D1 VAL 133 HA 0.01 0.25 0.97 -0.75 4.13 4.60 2z91D1 VAL 133 HB -0.25 -0.01 0.03 -0.04 2.12 1.85 2z91D1 VAL 133 HG13 -0.66 0.00 -0.10 -0.04 0.97 0.18 2z91D1 VAL 133 HG23 -0.15 -0.00 -0.16 -0.04 0.95 0.59 2z91D1 CYS 134 H -0.04 0.35 0.30 -0.55 8.50 8.56 2z91D1 CYS 134 HA 0.11 0.28 0.93 -0.75 4.58 5.15 2z91D1 CYS 134 HB2 0.16 0.05 -0.23 -0.04 2.97 2.91 2z91D1 CYS 134 HB3 0.26 -0.03 0.04 -0.04 2.97 3.20 2z91D1 PHE 135 H 0.21 0.67 0.35 -0.55 8.34 9.02 2z91D1 PHE 135 HA 0.05 0.25 1.22 -0.75 4.62 5.39 2z91D1 PHE 135 HB2 0.18 -0.01 0.18 -0.04 3.15 3.47 2z91D1 PHE 135 HB3 0.08 0.01 -0.02 -0.04 3.06 3.09 2z91D1 PHE 135 HD2 0.07 0.07 -0.00 -0.04 7.28 7.37 2z91D1 PHE 135 HE2 -0.23 -0.00 -0.09 -0.04 7.38 7.02 2z91D1 PHE 135 HZ -0.16 -0.01 -0.08 -0.04 7.32 7.03 2z91D1 LEU 136 H 0.16 0.60 0.22 -0.55 8.37 8.80 2z91D1 LEU 136 HA 0.05 0.15 0.66 -0.75 4.35 4.46 2z91D1 LEU 136 HB2 -0.03 -0.04 0.12 -0.04 1.64 1.64 2z91D1 LEU 136 HB3 -0.26 0.03 -0.08 -0.04 1.64 1.29 2z91D1 LEU 136 HG -0.11 0.03 -0.22 -0.04 1.64 1.30 2z91D1 LEU 136 HD13 -0.06 -0.04 -0.36 -0.04 0.93 0.43 2z91D1 LEU 136 HD23 -0.25 0.01 -0.24 -0.04 0.89 0.36 2z91D1 ASN 137 H 0.13 0.55 0.09 -0.55 8.53 8.76 2z91D1 ASN 137 HA 0.18 0.13 1.11 -0.75 4.76 5.42 2z91D1 ASN 137 HB2 0.08 0.09 0.09 -0.04 2.88 3.10 2z91D1 ASN 137 HB3 0.04 -0.05 0.07 -0.04 2.79 2.80 2z91D1 ASN 137 HD21 -0.23 0.00 -0.10 -0.04 7.03 6.67 2z91D1 ASN 137 HD22 -0.05 -0.05 -0.02 -0.04 7.74 7.58 2z91D1 ASN 138 H 0.04 0.03 0.10 -0.55 8.53 8.15 2z91D1 ASN 138 HA -0.04 -0.00 0.30 -0.75 4.76 4.26 2z91D1 ASN 138 HB2 0.04 0.05 -0.05 -0.04 2.88 2.89 2z91D1 ASN 138 HB3 0.01 0.02 0.09 -0.04 2.79 2.87 2z91D1 ASN 138 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.90 2z91D1 ASN 138 HD22 -0.02 0.01 -0.03 -0.04 7.74 7.66 2z91D1 PHE 139 H -0.30 0.70 0.15 -0.55 8.34 8.34 2z91D1 PHE 139 HA 0.03 0.22 0.69 -0.75 4.62 4.80 2z91D1 PHE 139 HB2 -0.40 0.12 -0.01 -0.04 3.15 2.83 2z91D1 PHE 139 HB3 -0.11 -0.04 -0.40 -0.04 3.06 2.47 2z91D1 PHE 139 HD2 -0.13 0.07 -0.40 -0.04 7.28 6.78 2z91D1 PHE 139 HE2 0.12 0.05 -0.21 -0.04 7.38 7.31 2z91D1 PHE 139 HZ 0.26 -0.01 -0.28 -0.04 7.32 7.25 2z91D1 TYR 140 H 0.31 0.54 0.25 -0.55 8.29 8.84 2z91D1 TYR 140 HA 0.30 -0.01 0.47 -0.75 4.56 4.57 2z91D1 TYR 140 HB2 0.05 0.06 -0.24 -0.04 3.06 2.88 2z91D1 TYR 140 HB3 0.13 0.02 -0.04 -0.04 2.98 3.04 2z91D1 TYR 140 HD2 0.07 0.03 -0.16 -0.04 7.15 7.05 2z91D1 TYR 140 HE2 0.11 0.05 0.04 -0.04 6.85 7.00 2z91D1 PRO 141 HA -0.90 0.10 0.32 -0.51 4.44 3.45 2z91D1 PRO 141 HB2 -0.06 -0.01 0.03 -0.04 2.28 2.20 2z91D1 PRO 141 HB3 -0.27 -0.01 0.14 -0.04 2.02 1.84 2z91D1 PRO 141 HG2 -0.07 0.06 0.10 -0.04 2.03 2.08 2z91D1 PRO 141 HG3 -0.19 0.04 0.06 -0.04 2.03 1.90 2z91D1 PRO 141 HD2 -0.02 0.13 0.27 -0.04 3.68 4.02 2z91D1 PRO 141 HD3 0.16 0.14 0.46 -0.04 3.65 4.37 2z91D1 LYS 142 H -0.34 0.13 0.08 -0.55 8.42 7.74 2z91D1 LYS 142 HA -0.07 0.14 0.36 -0.75 4.32 4.00 2z91D1 LYS 142 HB2 -0.70 0.03 0.05 -0.04 1.87 1.21 2z91D1 LYS 142 HB3 -2.37 0.02 0.02 -0.04 1.79 -0.58 2z91D1 LYS 142 HG2 -0.45 -0.07 0.05 -0.04 1.46 0.96 2z91D1 LYS 142 HG3 -0.40 0.02 -0.17 -0.04 1.46 0.87 2z91D1 LYS 142 HD2 -0.50 0.02 -0.05 -0.04 1.69 1.12 2z91D1 LYS 142 HD3 -0.68 0.01 -0.03 -0.04 1.68 0.94 2z91D1 LYS 142 HE2 -0.24 0.00 -0.05 -0.04 2.99 2.66 2z91D1 LYS 142 HE3 -0.16 0.01 -0.04 -0.04 2.99 2.75 2z91D1 ASP 143 H -0.02 -0.02 -0.32 -0.55 8.40 7.50 2z91D1 ASP 143 HA -0.01 0.07 0.49 -0.75 4.63 4.44 2z91D1 ASP 143 HB2 -0.07 -0.07 0.04 -0.04 2.71 2.57 2z91D1 ASP 143 HB3 -0.02 0.03 0.06 -0.04 2.70 2.73 2z91D1 ILE 144 H 0.26 0.32 0.18 -0.55 8.25 8.46 2z91D1 ILE 144 HA 0.15 0.20 0.58 -0.75 4.18 4.36 2z91D1 ILE 144 HB 0.22 0.10 -0.47 -0.04 1.89 1.70 2z91D1 ILE 144 HG12 -0.09 0.01 -0.29 -0.04 1.49 1.08 2z91D1 ILE 144 HG13 0.07 0.07 -0.22 -0.04 1.21 1.09 2z91D1 ILE 144 HG23 0.09 0.00 -0.24 -0.04 0.93 0.74 2z91D1 ILE 144 HD13 -0.77 -0.02 -0.21 -0.04 0.88 -0.17 2z91D1 ASN 145 H 0.06 0.43 0.19 -0.55 8.53 8.66 2z91D1 ASN 145 HA 0.16 0.17 1.03 -0.75 4.76 5.35 2z91D1 ASN 145 HB2 0.06 0.08 -0.02 -0.04 2.88 2.96 2z91D1 ASN 145 HB3 0.09 -0.00 -0.00 -0.04 2.79 2.83 2z91D1 ASN 145 HD21 0.02 0.04 -0.04 -0.04 7.03 7.01 2z91D1 ASN 145 HD22 0.04 -0.03 -0.06 -0.04 7.74 7.65 2z91D1 VAL 146 H 0.07 0.15 0.16 -0.55 8.24 8.07 2z91D1 VAL 146 HA -0.09 0.33 0.98 -0.75 4.13 4.59 2z91D1 VAL 146 HB -0.21 -0.01 -0.12 -0.04 2.12 1.74 2z91D1 VAL 146 HG13 -0.09 -0.00 -0.28 -0.04 0.97 0.56 2z91D1 VAL 146 HG23 0.10 -0.02 -0.10 -0.04 0.95 0.90 2z91D1 LYS 147 H -0.20 0.59 0.26 -0.55 8.42 8.52 2z91D1 LYS 147 HA 0.03 0.12 0.89 -0.75 4.32 4.61 2z91D1 LYS 147 HB2 -0.02 0.02 -0.17 -0.04 1.87 1.65 2z91D1 LYS 147 HB3 -0.08 -0.05 0.08 -0.04 1.79 1.70 2z91D1 LYS 147 HG2 -0.01 0.06 -0.29 -0.04 1.46 1.17 2z91D1 LYS 147 HG3 0.02 -0.01 0.02 -0.04 1.46 1.45 2z91D1 LYS 147 HD2 -0.03 -0.04 -0.09 -0.04 1.69 1.48 2z91D1 LYS 147 HD3 -0.01 0.01 -0.08 -0.04 1.68 1.56 2z91D1 LYS 147 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 2z91D1 LYS 147 HE3 -0.01 0.01 -0.11 -0.04 2.99 2.84 2z91D1 TRP 148 H 0.25 0.16 0.07 -0.55 7.97 7.90 2z91D1 TRP 148 HA -0.01 0.22 0.88 -0.75 4.62 4.96 2z91D1 TRP 148 HB2 0.01 -0.01 -0.01 -0.04 3.23 3.18 2z91D1 TRP 148 HB3 0.02 0.06 -0.14 -0.04 3.23 3.13 2z91D1 TRP 148 HD1 0.00 0.01 -0.18 -0.04 7.22 7.02 2z91D1 TRP 148 HE1 -0.02 -0.08 -0.24 -0.04 10.20 9.82 2z91D1 TRP 148 HE3 0.08 0.05 -0.09 -0.04 7.59 7.59 2z91D1 TRP 148 HZ2 -0.02 0.11 -0.22 -0.04 7.44 7.27 2z91D1 TRP 148 HZ3 0.14 -0.04 -0.22 -0.04 7.13 6.97 2z91D1 TRP 148 HH2 0.06 0.05 -0.52 -0.04 7.19 6.74 2z91D1 LYS 149 H 0.06 0.48 0.31 -0.55 8.42 8.72 2z91D1 LYS 149 HA 0.02 0.51 0.94 -0.75 4.32 5.04 2z91D1 LYS 149 HB2 -0.06 -0.03 0.06 -0.04 1.87 1.80 2z91D1 LYS 149 HB3 -0.07 -0.21 -0.04 -0.04 1.79 1.43 2z91D1 LYS 149 HG2 -0.03 0.10 0.17 -0.04 1.46 1.66 2z91D1 LYS 149 HG3 -0.02 0.06 -0.32 -0.04 1.46 1.14 2z91D1 LYS 149 HD2 -0.06 -0.01 -0.10 -0.04 1.69 1.49 2z91D1 LYS 149 HD3 -0.05 -0.12 -0.04 -0.04 1.68 1.43 2z91D1 LYS 149 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.87 2z91D1 LYS 149 HE3 -0.03 0.03 -0.10 -0.04 2.99 2.85 2z91D1 ILE 150 H -0.09 0.41 -0.17 -0.55 8.25 7.85 2z91D1 ILE 150 HA -0.37 0.39 1.07 -0.75 4.18 4.52 2z91D1 ILE 150 HB -0.25 0.07 0.07 -0.04 1.89 1.74 2z91D1 ILE 150 HG12 -0.15 0.03 -0.06 -0.04 1.49 1.27 2z91D1 ILE 150 HG13 0.05 -0.03 -0.42 -0.04 1.21 0.77 2z91D1 ILE 150 HG23 -0.69 -0.00 -0.11 -0.04 0.93 0.09 2z91D1 ILE 150 HD13 0.13 0.00 -0.10 -0.04 0.88 0.87 2z91D1 ASP 151 H -0.28 0.33 0.17 -0.55 8.40 8.08 2z91D1 ASP 151 HA -0.14 -0.06 0.36 -0.75 4.63 4.04 2z91D1 ASP 151 HB2 -0.23 0.26 -0.01 -0.04 2.71 2.70 2z91D1 ASP 151 HB3 -0.07 0.01 0.26 -0.04 2.70 2.87 2z91D1 GLY 152 H -0.12 -0.02 -0.38 -0.55 8.43 7.37 2z91D1 GLY 152 HA2 -0.06 0.01 0.11 -0.51 4.01 3.56 2z91D1 GLY 152 HA3 -0.06 0.23 0.63 -0.51 4.01 4.30 2z91D1 ARG 155 HA 0.06 -0.11 0.31 -0.75 4.34 3.85 2z91D1 ARG 155 HB2 0.01 -0.03 -0.04 -0.04 1.90 1.80 2z91D1 ARG 155 HB3 0.01 0.00 0.12 -0.04 1.80 1.88 2z91D1 ARG 155 HG2 0.01 -0.01 -0.02 -0.04 1.67 1.61 2z91D1 ARG 155 HG3 0.03 -0.06 0.03 -0.04 1.67 1.63 2z91D1 ARG 155 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2z91D1 ARG 155 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 2z91D1 GLN 156 H 0.07 0.05 0.14 -0.55 8.47 8.18 2z91D1 GLN 156 HA 0.04 -0.07 0.33 -0.75 4.36 3.90 2z91D1 GLN 156 HB2 0.04 1.08 1.21 -0.04 2.15 4.44 2z91D1 GLN 156 HB3 0.05 -0.11 -0.14 -0.04 2.02 1.78 2z91D1 GLN 156 HG2 -0.00 0.53 0.11 -0.04 2.40 2.99 2z91D1 GLN 156 HG3 0.01 -0.22 0.19 -0.04 2.39 2.34 2z91D1 GLN 156 HE21 0.02 -0.07 0.01 -0.04 6.97 6.90 2z91D1 GLN 156 HE22 0.00 0.01 0.07 -0.04 7.69 7.73 2z91D1 ASN 157 H 0.02 0.17 0.18 -0.55 8.53 8.35 2z91D1 ASN 157 HA 0.02 0.13 0.86 -0.75 4.76 5.02 2z91D1 ASN 157 HB2 0.01 0.02 0.12 -0.04 2.88 2.99 2z91D1 ASN 157 HB3 0.01 -0.01 0.12 -0.04 2.79 2.86 2z91D1 ASN 157 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 2z91D1 ASN 157 HD22 0.02 0.00 0.03 -0.04 7.74 7.75 2z91D1 GLY 158 H -0.01 0.08 0.25 -0.55 8.43 8.20 2z91D1 GLY 158 HA2 -0.03 0.00 0.34 -0.51 4.01 3.81 2z91D1 GLY 158 HA3 -0.05 0.23 0.87 -0.51 4.01 4.55 2z91D1 VAL 159 H -0.03 -0.04 0.18 -0.55 8.24 7.80 2z91D1 VAL 159 HA -0.17 0.31 0.92 -0.75 4.13 4.43 2z91D1 VAL 159 HB 0.03 -0.02 0.07 -0.04 2.12 2.17 2z91D1 VAL 159 HG13 0.04 -0.01 -0.28 -0.04 0.97 0.68 2z91D1 VAL 159 HG23 -0.13 -0.01 -0.31 -0.04 0.95 0.46 2z91D1 LEU 160 H -0.07 0.61 0.30 -0.55 8.37 8.65 2z91D1 LEU 160 HA 0.03 0.15 1.04 -0.75 4.35 4.81 2z91D1 LEU 160 HB2 -0.03 0.02 0.17 -0.04 1.64 1.76 2z91D1 LEU 160 HB3 0.01 0.04 0.02 -0.04 1.64 1.66 2z91D1 LEU 160 HG -0.02 -0.03 -0.27 -0.04 1.64 1.27 2z91D1 LEU 160 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2z91D1 LEU 160 HD23 0.02 0.04 0.08 -0.04 0.89 0.99 2z91D1 ASN 161 H 0.07 0.17 0.20 -0.55 8.53 8.44 2z91D1 ASN 161 HA -0.06 0.44 1.18 -0.75 4.76 5.56 2z91D1 ASN 161 HB2 0.16 -0.02 0.07 -0.04 2.88 3.05 2z91D1 ASN 161 HB3 -0.47 0.02 0.07 -0.04 2.79 2.36 2z91D1 ASN 161 HD21 0.15 0.02 -0.05 -0.04 7.03 7.10 2z91D1 ASN 161 HD22 0.21 0.01 0.01 -0.04 7.74 7.93 2z91D1 SER 162 H -0.28 0.42 0.37 -0.55 8.46 8.42 2z91D1 SER 162 HA 0.22 0.10 0.75 -0.75 4.49 4.80 2z91D1 SER 162 HB2 0.05 0.05 -0.28 -0.04 3.95 3.73 2z91D1 SER 162 HB3 0.02 -0.07 0.02 -0.04 3.93 3.87 2z91D1 TRP 163 H 0.50 0.18 0.20 -0.55 7.97 8.30 2z91D1 TRP 163 HA 0.11 0.26 1.20 -0.75 4.62 5.43 2z91D1 TRP 163 HB2 0.04 -0.07 0.11 -0.04 3.23 3.27 2z91D1 TRP 163 HB3 0.05 0.18 0.07 -0.04 3.23 3.50 2z91D1 TRP 163 HD1 0.08 -0.00 0.00 -0.04 7.22 7.26 2z91D1 TRP 163 HE1 0.24 0.15 0.00 -0.04 10.20 10.55 2z91D1 TRP 163 HE3 0.05 -0.06 -0.08 -0.04 7.59 7.46 2z91D1 TRP 163 HZ2 0.07 0.21 0.07 -0.04 7.44 7.75 2z91D1 TRP 163 HZ3 0.05 0.01 -0.10 -0.04 7.13 7.05 2z91D1 TRP 163 HH2 0.05 -0.01 0.00 -0.04 7.19 7.19 2z91D1 THR 164 H 0.24 0.43 0.33 -0.55 8.28 8.72 2z91D1 THR 164 HA 0.12 0.10 0.74 -0.75 4.39 4.60 2z91D1 THR 164 HB 0.05 0.00 0.12 -0.04 4.32 4.45 2z91D1 THR 164 HG23 0.03 -0.01 -0.06 -0.04 1.22 1.13 2z91D1 ASP 165 H 0.08 0.04 0.11 -0.55 8.40 8.09 2z91D1 ASP 165 HA 0.17 0.10 0.47 -0.75 4.63 4.63 2z91D1 ASP 165 HB2 0.04 -0.02 0.05 -0.04 2.71 2.74 2z91D1 ASP 165 HB3 0.06 0.02 0.12 -0.04 2.70 2.86 2z91D1 GLN 166 H 0.12 0.07 0.10 -0.55 8.47 8.21 2z91D1 GLN 166 HA -0.63 0.23 0.40 -0.75 4.36 3.60 2z91D1 GLN 166 HB2 -0.11 -0.03 0.07 -0.04 2.15 2.04 2z91D1 GLN 166 HB3 -0.05 -0.06 0.08 -0.04 2.02 1.96 2z91D1 GLN 166 HG2 -0.17 0.10 -0.25 -0.04 2.40 2.03 2z91D1 GLN 166 HG3 -0.49 0.16 -0.24 -0.04 2.39 1.78 2z91D1 GLN 166 HE21 0.15 0.52 0.19 -0.04 6.97 7.78 2z91D1 GLN 166 HE22 0.05 0.24 0.08 -0.04 7.69 8.02 2z91D1 ASP 167 H -0.26 0.73 0.24 -0.55 8.40 8.55 2z91D1 ASP 167 HA -0.07 0.04 0.41 -0.75 4.63 4.26 2z91D1 ASP 167 HB2 -0.11 0.16 0.08 -0.04 2.71 2.81 2z91D1 ASP 167 HB3 -0.11 -0.28 0.09 -0.04 2.70 2.37 2z91D1 SER 168 H -0.04 0.13 0.19 -0.55 8.46 8.20 2z91D1 SER 168 HA -0.04 0.21 0.48 -0.75 4.49 4.38 2z91D1 SER 168 HB2 -0.02 0.04 0.08 -0.04 3.95 4.01 2z91D1 SER 168 HB3 -0.02 0.08 0.12 -0.04 3.93 4.06 2z91D1 LYS 169 H -0.04 -0.06 -0.16 -0.55 8.42 7.61 2z91D1 LYS 169 HA -0.02 0.25 0.80 -0.75 4.32 4.59 2z91D1 LYS 169 HB2 -0.03 -0.09 0.10 -0.04 1.87 1.81 2z91D1 LYS 169 HB3 -0.02 0.06 -0.04 -0.04 1.79 1.75 2z91D1 LYS 169 HG2 -0.01 0.07 -0.02 -0.04 1.46 1.45 2z91D1 LYS 169 HG3 -0.02 -0.06 -0.04 -0.04 1.46 1.30 2z91D1 LYS 169 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 2z91D1 LYS 169 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.64 2z91D1 LYS 169 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 2z91D1 LYS 169 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2z91D1 ASP 170 H -0.05 -0.04 -0.03 -0.55 8.40 7.73 2z91D1 ASP 170 HA -0.05 0.31 0.91 -0.75 4.63 5.04 2z91D1 ASP 170 HB2 -0.04 0.09 0.09 -0.04 2.71 2.80 2z91D1 ASP 170 HB3 -0.03 0.03 -0.02 -0.04 2.70 2.63 2z91D1 SER 171 H -0.08 0.16 -0.29 -0.55 8.46 7.69 2z91D1 SER 171 HA -0.13 0.27 0.28 -0.75 4.49 4.16 2z91D1 SER 171 HB2 -0.15 0.17 -0.23 -0.04 3.95 3.70 2z91D1 SER 171 HB3 -0.14 0.02 0.09 -0.04 3.93 3.86 2z91D1 THR 172 H -0.14 -0.16 -0.34 -0.55 8.28 7.09 2z91D1 THR 172 HA -0.04 0.30 0.74 -0.75 4.39 4.63 2z91D1 THR 172 HB -0.08 0.10 -0.09 -0.04 4.32 4.22 2z91D1 THR 172 HG23 -0.01 0.06 -0.29 -0.04 1.22 0.94 2z91D1 TYR 173 H -0.30 0.94 0.35 -0.55 8.29 8.74 2z91D1 TYR 173 HA -0.15 0.18 0.89 -0.75 4.56 4.73 2z91D1 TYR 173 HB2 -0.87 0.09 -0.13 -0.04 3.06 2.11 2z91D1 TYR 173 HB3 -0.24 0.04 -0.02 -0.04 2.98 2.73 2z91D1 TYR 173 HD2 -0.07 0.13 -0.20 -0.04 7.15 6.97 2z91D1 TYR 173 HE2 -0.04 -0.06 -0.05 -0.04 6.85 6.66 2z91D1 SER 174 H 0.07 0.29 0.26 -0.55 8.46 8.53 2z91D1 SER 174 HA 0.18 0.31 0.95 -0.75 4.49 5.17 2z91D1 SER 174 HB2 0.01 -0.03 0.06 -0.04 3.95 3.95 2z91D1 SER 174 HB3 0.03 0.08 0.07 -0.04 3.93 4.06 2z91D1 MET 175 H 0.20 0.63 0.36 -0.55 8.47 9.12 2z91D1 MET 175 HA -0.25 0.29 1.03 -0.75 4.52 4.84 2z91D1 MET 175 HB2 -1.11 0.05 -0.03 -0.04 2.15 1.01 2z91D1 MET 175 HB3 -0.07 -0.01 -0.03 -0.04 2.03 1.88 2z91D1 MET 175 HG2 -0.32 -0.06 -0.48 -0.04 2.63 1.73 2z91D1 MET 175 HG3 -1.04 -0.03 0.02 -0.04 2.56 1.47 2z91D1 MET 175 HE3 -0.53 -0.02 -0.08 -0.04 2.10 1.43 2z91D1 SER 176 H -0.24 0.54 0.41 -0.55 8.46 8.63 2z91D1 SER 176 HA 0.20 0.26 1.09 -0.75 4.49 5.29 2z91D1 SER 176 HB2 0.32 -0.01 -0.06 -0.04 3.95 4.15 2z91D1 SER 176 HB3 0.07 -0.01 0.11 -0.04 3.93 4.06 2z91D1 SER 177 H 0.08 0.69 0.36 -0.55 8.46 9.05 2z91D1 SER 177 HA 0.07 0.21 0.93 -0.75 4.49 4.95 2z91D1 SER 177 HB2 0.12 -0.03 -0.12 -0.04 3.95 3.88 2z91D1 SER 177 HB3 0.39 -0.00 0.06 -0.04 3.93 4.34 2z91D1 THR 178 H -0.01 0.53 0.22 -0.55 8.28 8.47 2z91D1 THR 178 HA -0.13 0.30 1.09 -0.75 4.39 4.91 2z91D1 THR 178 HB -0.07 0.02 0.15 -0.04 4.32 4.38 2z91D1 THR 178 HG23 -0.13 -0.02 -0.32 -0.04 1.22 0.71 2z91D1 LEU 179 H -0.67 0.69 0.22 -0.55 8.37 8.07 2z91D1 LEU 179 HA -0.41 0.25 0.84 -0.75 4.35 4.28 2z91D1 LEU 179 HB2 -1.71 -0.05 -0.05 -0.04 1.64 -0.21 2z91D1 LEU 179 HB3 -1.07 -0.01 0.18 -0.04 1.64 0.70 2z91D1 LEU 179 HG -0.27 -0.01 -0.26 -0.04 1.64 1.05 2z91D1 LEU 179 HD13 -0.25 0.06 -0.25 -0.04 0.93 0.45 2z91D1 LEU 179 HD23 -0.27 -0.01 -0.15 -0.04 0.89 0.42 2z91D1 THR 180 H -0.18 0.44 0.26 -0.55 8.28 8.25 2z91D1 THR 180 HA -0.15 0.08 0.91 -0.75 4.39 4.48 2z91D1 THR 180 HB -0.08 0.03 0.12 -0.04 4.32 4.35 2z91D1 THR 180 HG23 -0.07 -0.02 -0.16 -0.04 1.22 0.93 2z91D1 LEU 181 H -0.09 0.56 0.22 -0.55 8.37 8.51 2z91D1 LEU 181 HA -0.01 0.17 0.81 -0.75 4.35 4.57 2z91D1 LEU 181 HB2 0.04 0.08 -0.01 -0.04 1.64 1.71 2z91D1 LEU 181 HB3 0.08 -0.15 0.10 -0.04 1.64 1.63 2z91D1 LEU 181 HG -0.04 -0.02 -0.52 -0.04 1.64 1.02 2z91D1 LEU 181 HD13 0.20 0.00 -0.15 -0.04 0.93 0.94 2z91D1 LEU 181 HD23 0.02 0.05 -0.03 -0.04 0.89 0.89 2z91D1 THR 182 H 0.04 0.13 0.17 -0.55 8.28 8.07 2z91D1 THR 182 HA -0.00 0.28 0.93 -0.75 4.39 4.84 2z91D1 THR 182 HB 0.02 0.08 0.16 -0.04 4.32 4.53 2z91D1 THR 182 HG23 0.00 0.03 -0.00 -0.04 1.22 1.21 2z91D1 LYS 183 H 0.01 1.01 0.04 -0.55 8.42 8.94 2z91D1 LYS 183 HA 0.07 0.05 0.14 -0.75 4.32 3.83 2z91D1 LYS 183 HB2 0.01 0.02 0.01 -0.04 1.87 1.87 2z91D1 LYS 183 HB3 0.03 -0.08 0.12 -0.04 1.79 1.82 2z91D1 LYS 183 HG2 0.06 -0.04 -0.19 -0.04 1.46 1.26 2z91D1 LYS 183 HG3 0.06 -0.03 0.01 -0.04 1.46 1.45 2z91D1 LYS 183 HD2 0.01 0.34 0.08 -0.04 1.69 2.09 2z91D1 LYS 183 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.57 2z91D1 LYS 183 HE2 0.02 -0.09 -0.22 -0.04 2.99 2.67 2z91D1 LYS 183 HE3 0.02 0.00 -0.10 -0.04 2.99 2.86 2z91D1 ASP 184 H 0.04 0.10 -0.26 -0.55 8.40 7.73 2z91D1 ASP 184 HA 0.04 0.09 0.32 -0.75 4.63 4.32 2z91D1 ASP 184 HB2 0.02 -0.05 0.07 -0.04 2.71 2.72 2z91D1 ASP 184 HB3 0.02 0.05 -0.09 -0.04 2.70 2.64 2z91D1 GLU 185 H 0.06 0.05 -0.10 -0.55 8.60 8.07 2z91D1 GLU 185 HA 0.05 0.07 0.42 -0.75 4.29 4.08 2z91D1 GLU 185 HB2 0.06 -0.02 0.13 -0.04 2.09 2.22 2z91D1 GLU 185 HB3 0.09 -0.13 0.19 -0.04 1.99 2.10 2z91D1 GLU 185 HG2 0.10 -0.01 0.01 -0.04 2.34 2.40 2z91D1 GLU 185 HG3 0.19 0.05 -0.28 -0.04 2.34 2.26 2z91D1 TYR 186 H 0.20 0.54 -0.30 -0.55 8.29 8.19 2z91D1 TYR 186 HA 0.18 0.03 0.37 -0.75 4.56 4.38 2z91D1 TYR 186 HB2 0.00 -0.07 -0.08 -0.04 3.06 2.87 2z91D1 TYR 186 HB3 0.01 0.19 0.07 -0.04 2.98 3.21 2z91D1 TYR 186 HD2 -0.12 0.01 -0.07 -0.04 7.15 6.93 2z91D1 TYR 186 HE2 -0.37 -0.00 -0.05 -0.04 6.85 6.38 2z91D1 GLU 187 H 0.09 0.51 -0.05 -0.55 8.60 8.60 2z91D1 GLU 187 HA -0.18 0.08 0.47 -0.75 4.29 3.91 2z91D1 GLU 187 HB2 0.02 0.06 0.07 -0.04 2.09 2.20 2z91D1 GLU 187 HB3 -0.01 -0.05 0.14 -0.04 1.99 2.03 2z91D1 GLU 187 HG2 0.04 -0.02 0.01 -0.04 2.34 2.33 2z91D1 GLU 187 HG3 0.15 0.03 0.03 -0.04 2.34 2.51 2z91D1 ARG 188 H -0.01 0.23 -0.94 -0.55 8.46 7.19 2z91D1 ARG 188 HA -0.11 0.05 0.64 -0.75 4.34 4.16 2z91D1 ARG 188 HB2 -0.07 0.00 0.05 -0.04 1.90 1.84 2z91D1 ARG 188 HB3 -0.11 0.30 0.13 -0.04 1.80 2.08 2z91D1 ARG 188 HG2 -0.52 -0.01 0.04 -0.04 1.67 1.13 2z91D1 ARG 188 HG3 -0.17 -0.06 0.07 -0.04 1.67 1.47 2z91D1 ARG 188 HD2 -0.10 -0.06 0.01 -0.04 3.22 3.02 2z91D1 ARG 188 HD3 -0.06 -0.05 0.01 -0.04 3.22 3.08 2z91D1 HIS 189 H 0.03 0.41 -0.09 -0.55 8.41 8.22 2z91D1 HIS 189 HA -0.05 0.16 0.87 -0.75 4.63 4.86 2z91D1 HIS 189 HB2 0.02 0.09 0.01 -0.04 3.26 3.34 2z91D1 HIS 189 HB3 -0.27 -0.19 0.07 -0.04 3.20 2.77 2z91D1 HIS 189 HD2 0.04 0.04 -0.08 -0.04 6.97 6.92 2z91D1 HIS 189 HE1 -0.03 -0.02 0.00 -0.04 7.75 7.65 2z91D1 ASN 190 H -0.04 0.01 0.15 -0.55 8.53 8.11 2z91D1 ASN 190 HA 0.10 0.23 1.10 -0.75 4.76 5.44 2z91D1 ASN 190 HB2 -0.02 -0.03 0.10 -0.04 2.88 2.89 2z91D1 ASN 190 HB3 0.01 -0.05 -0.01 -0.04 2.79 2.70 2z91D1 ASN 190 HD21 -0.01 0.07 -0.13 -0.04 7.03 6.92 2z91D1 ASN 190 HD22 0.00 -0.03 -0.04 -0.04 7.74 7.63 2z91D1 SER 191 H -0.19 0.04 0.22 -0.55 8.46 7.98 2z91D1 SER 191 HA -0.13 0.26 0.88 -0.75 4.49 4.74 2z91D1 SER 191 HB2 -0.19 -0.25 0.26 -0.04 3.95 3.73 2z91D1 SER 191 HB3 -0.14 0.08 0.02 -0.04 3.93 3.85 2z91D1 TYR 192 H -0.28 0.62 0.36 -0.55 8.29 8.44 2z91D1 TYR 192 HA -0.10 0.30 1.07 -0.75 4.56 5.07 2z91D1 TYR 192 HB2 -1.55 -0.05 0.10 -0.04 3.06 1.53 2z91D1 TYR 192 HB3 -0.13 0.02 -0.02 -0.04 2.98 2.81 2z91D1 TYR 192 HD2 -0.05 0.05 -0.17 -0.04 7.15 6.94 2z91D1 TYR 192 HE2 0.03 0.06 -0.24 -0.04 6.85 6.66 2z91D1 THR 193 H -0.04 0.63 0.31 -0.55 8.28 8.63 2z91D1 THR 193 HA -0.13 0.24 1.22 -0.75 4.39 4.97 2z91D1 THR 193 HB -0.11 -0.05 0.10 -0.04 4.32 4.23 2z91D1 THR 193 HG23 -0.13 0.03 -0.19 -0.04 1.22 0.89 2z91D1 CYS 194 H -0.23 0.68 0.26 -0.55 8.50 8.66 2z91D1 CYS 194 HA -0.97 0.15 0.81 -0.75 4.58 3.82 2z91D1 CYS 194 HB2 -0.71 0.01 -0.12 -0.04 2.97 2.11 2z91D1 CYS 194 HB3 -0.31 -0.04 0.04 -0.04 2.97 2.62 2z91D1 GLU 195 H -0.38 0.64 0.18 -0.55 8.60 8.50 2z91D1 GLU 195 HA -0.15 0.22 0.80 -0.75 4.29 4.40 2z91D1 GLU 195 HB2 -0.15 -0.02 -0.06 -0.04 2.09 1.83 2z91D1 GLU 195 HB3 -0.13 -0.04 0.12 -0.04 1.99 1.91 2z91D1 GLU 195 HG2 -0.07 -0.02 -0.26 -0.04 2.34 1.95 2z91D1 GLU 195 HG3 -0.08 0.03 -0.19 -0.04 2.34 2.06 2z91D1 ALA 196 H -0.11 0.63 0.14 -0.55 8.40 8.51 2z91D1 ALA 196 HA -0.09 0.31 1.12 -0.75 4.34 4.93 2z91D1 ALA 196 HB3 -0.13 -0.00 -0.08 -0.04 1.41 1.15 2z91D1 THR 197 H -0.03 0.59 0.21 -0.55 8.28 8.49 2z91D1 THR 197 HA -0.01 0.07 0.84 -0.75 4.39 4.54 2z91D1 THR 197 HB -0.01 -0.03 0.11 -0.04 4.32 4.36 2z91D1 THR 197 HG23 -0.01 0.04 -0.21 -0.04 1.22 1.00 2z91D1 HIS 198 H 0.06 0.10 -0.06 -0.55 8.41 7.96 2z91D1 HIS 198 HA -0.01 0.25 0.84 -0.75 4.63 4.95 2z91D1 HIS 198 HB2 -0.13 -0.02 -0.19 -0.04 3.26 2.88 2z91D1 HIS 198 HB3 -0.04 -0.05 0.12 -0.04 3.20 3.18 2z91D1 HIS 198 HD2 0.05 0.11 -0.14 -0.04 6.97 6.96 2z91D1 HIS 198 HE1 0.20 0.41 -0.08 -0.04 7.75 8.23 2z91D1 LYS 199 H 0.53 0.12 0.04 -0.55 8.42 8.55 2z91D1 LYS 199 HA -0.18 0.08 0.18 -0.75 4.32 3.64 2z91D1 LYS 199 HB2 0.36 0.06 -0.04 -0.04 1.87 2.20 2z91D1 LYS 199 HB3 0.14 -0.01 0.04 -0.04 1.79 1.91 2z91D1 LYS 199 HG2 0.06 0.02 0.05 -0.04 1.46 1.55 2z91D1 LYS 199 HG3 0.10 0.01 0.03 -0.04 1.46 1.56 2z91D1 LYS 199 HD2 0.14 -0.05 -0.14 -0.04 1.69 1.60 2z91D1 LYS 199 HD3 0.09 -0.01 -0.01 -0.04 1.68 1.71 2z91D1 LYS 199 HE2 0.06 -0.00 -0.00 -0.04 2.99 3.00 2z91D1 LYS 199 HE3 0.09 -0.01 -0.06 -0.04 2.99 2.97 2z91D1 THR 202 HA -0.00 -0.04 0.10 -0.75 4.39 3.69 2z91D1 THR 202 HB 0.01 0.03 0.11 -0.04 4.32 4.43 2z91D1 THR 202 HG23 0.01 -0.00 0.06 -0.04 1.22 1.24 2z91D1 SER 203 H 0.00 0.12 0.09 -0.55 8.46 8.12 2z91D1 SER 203 HA -0.01 0.18 0.76 -0.75 4.49 4.67 2z91D1 SER 203 HB2 -0.00 -0.05 0.12 -0.04 3.95 3.98 2z91D1 SER 203 HB3 -0.01 0.04 -0.01 -0.04 3.93 3.91 2z91D1 PRO 204 HA -0.03 0.13 0.30 -0.51 4.44 4.32 2z91D1 PRO 204 HB2 -0.05 -0.03 -0.15 -0.04 2.28 2.00 2z91D1 PRO 204 HB3 -0.04 0.03 -0.11 -0.04 2.02 1.87 2z91D1 PRO 204 HG2 -0.03 -0.01 0.04 -0.04 2.03 1.98 2z91D1 PRO 204 HG3 -0.03 0.03 0.01 -0.04 2.03 2.00 2z91D1 PRO 204 HD2 -0.02 0.05 0.20 -0.04 3.68 3.87 2z91D1 PRO 204 HD3 -0.02 0.22 0.12 -0.04 3.65 3.93 2z91D1 ILE 205 H -0.03 0.42 0.37 -0.55 8.25 8.46 2z91D1 ILE 205 HA -0.03 0.02 0.56 -0.75 4.18 3.97 2z91D1 ILE 205 HB -0.05 -0.01 0.29 -0.04 1.89 2.08 2z91D1 ILE 205 HG12 -0.01 0.00 0.13 -0.04 1.49 1.57 2z91D1 ILE 205 HG13 -0.00 0.04 0.21 -0.04 1.21 1.41 2z91D1 ILE 205 HG23 -0.03 0.01 -0.04 -0.04 0.93 0.83 2z91D1 ILE 205 HD13 0.00 -0.01 0.09 -0.04 0.88 0.92 2z91D1 VAL 206 H -0.04 0.16 0.31 -0.55 8.24 8.12 2z91D1 VAL 206 HA -0.09 0.22 0.96 -0.75 4.13 4.46 2z91D1 VAL 206 HB -0.05 -0.03 0.09 -0.04 2.12 2.10 2z91D1 VAL 206 HG13 -0.07 -0.03 -0.18 -0.04 0.97 0.64 2z91D1 VAL 206 HG23 -0.06 0.11 -0.10 -0.04 0.95 0.86 2z91D1 LYS 207 H -0.11 0.45 0.31 -0.55 8.42 8.51 2z91D1 LYS 207 HA -0.04 0.13 0.72 -0.75 4.32 4.37 2z91D1 LYS 207 HB2 -0.08 0.04 -0.14 -0.04 1.87 1.66 2z91D1 LYS 207 HB3 -0.07 -0.07 -0.08 -0.04 1.79 1.53 2z91D1 LYS 207 HG2 -0.04 0.05 -0.14 -0.04 1.46 1.29 2z91D1 LYS 207 HG3 -0.04 -0.04 0.14 -0.04 1.46 1.47 2z91D1 LYS 207 HD2 -0.03 0.11 0.27 -0.04 1.69 2.00 2z91D1 LYS 207 HD3 -0.04 -0.02 -0.11 -0.04 1.68 1.47 2z91D1 LYS 207 HE2 -0.02 0.15 0.10 -0.04 2.99 3.18 2z91D1 LYS 207 HE3 -0.02 -0.06 0.10 -0.04 2.99 2.96 2z91D1 SER 208 H -0.00 0.29 0.25 -0.55 8.46 8.45 2z91D1 SER 208 HA -0.00 0.10 0.55 -0.75 4.49 4.39 2z91D1 SER 208 HB2 -0.11 0.11 0.17 -0.04 3.95 4.07 2z91D1 SER 208 HB3 -0.09 0.05 0.04 -0.04 3.93 3.89 2z91D1 PHE 209 H -0.26 0.60 0.41 -0.55 8.34 8.53 2z91D1 PHE 209 HA 0.03 0.10 0.58 -0.75 4.62 4.58 2z91D1 PHE 209 HB2 0.04 -0.03 0.09 -0.04 3.15 3.22 2z91D1 PHE 209 HB3 0.01 0.10 -0.15 -0.04 3.06 2.99 2z91D1 PHE 209 HD2 0.09 -0.02 -0.42 -0.04 7.28 6.89 2z91D1 PHE 209 HE2 0.13 0.02 -0.21 -0.04 7.38 7.29 2z91D1 PHE 209 HZ -0.08 0.02 -0.09 -0.04 7.32 7.13 2z91D1 ASN 210 H 0.28 0.25 0.13 -0.55 8.53 8.64 2z91D1 ASN 210 HA 0.10 0.45 1.02 -0.75 4.76 5.58 2z91D1 ASN 210 HB2 0.05 -0.02 -0.08 -0.04 2.88 2.78 2z91D1 ASN 210 HB3 0.09 0.08 0.09 -0.04 2.79 3.01 2z91D1 ASN 210 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.93 2z91D1 ASN 210 HD22 0.02 -0.00 -0.06 -0.04 7.74 7.65 2z91D1 ARG 211 H 0.28 0.49 0.22 -0.55 8.46 8.89 2z91D1 ARG 211 HA 0.29 0.00 0.33 -0.75 4.34 4.20 2z91D1 ARG 211 HB2 -0.02 -0.01 0.10 -0.04 1.90 1.92 2z91D1 ARG 211 HB3 0.08 0.00 0.10 -0.04 1.80 1.94 2z91D1 ARG 211 HG2 0.15 -0.03 0.27 -0.04 1.67 2.02 2z91D1 ARG 211 HG3 0.02 -0.08 0.01 -0.04 1.67 1.58 2z91D1 ARG 211 HD2 -0.72 -0.09 -0.00 -0.04 3.22 2.36 2z91D1 ARG 211 HD3 -0.08 0.93 0.28 -0.04 3.22 4.32 2z91D1 ASN 212 H 0.09 0.05 -0.46 -0.55 8.53 7.67 2z91D1 ASN 212 HA 0.04 0.06 0.45 -0.75 4.76 4.56 2z91D1 ASN 212 HB2 0.04 0.01 0.04 -0.04 2.88 2.93 2z91D1 ASN 212 HB3 0.03 -0.01 0.17 -0.04 2.79 2.94 2z91D1 ASN 212 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 2z91D1 ASN 212 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 2z91D1 GLU 213 H 0.09 0.17 -1.43 -0.55 8.60 6.89 2z91D1 GLU 213 HA 0.06 0.03 0.13 -0.75 4.29 3.75 2z91D1 GLU 213 HB2 0.03 0.14 -0.18 -0.04 2.09 2.04 2z91D1 GLU 213 HB3 0.03 -0.04 0.11 -0.04 1.99 2.05 2z91D1 GLU 213 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 2z91D1 GLU 213 HG3 0.03 0.04 -0.05 -0.04 2.34 2.32