============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 9 1.000 -7.477 36.105 108.639 -99.200 -91.000 PHE 24 1.000 2.695 27.546 106.315 -99.200 -91.000 PHE 29 1.000 -7.950 31.666 111.949 -99.200 -91.000 HIS 34 0.900 -17.705 36.023 126.018 -99.200 -91.000 TYR 38 0.840 -7.642 27.082 114.570 -99.200 -91.000 TYR 39 0.840 -15.675 27.443 113.887 -99.200 -91.000 TYR 41 0.840 -15.872 28.756 103.373 -99.200 -91.000 PHE 43 1.000 -15.819 26.972 96.549 -99.200 -91.000 PHE 89 1.000 -5.174 32.885 102.252 -99.200 -91.000 TYR 91 0.840 0.159 41.487 102.402 -99.200 -91.000 PHE 93 1.000 -3.468 37.875 112.194 -99.200 -91.000 TYR 97 0.840 -2.463 29.514 122.239 -99.200 -91.000 TYR 103 0.840 4.257 32.180 114.306 -99.200 -91.000 PHE 105 1.000 1.667 32.954 107.205 -99.200 -91.000 TRP 115 1.040 -9.431 39.360 111.165 -99.200 -91.000 TRP6 115 1.020 -10.340 37.637 112.507 -99.200 -91.000 HIS 117 0.900 -8.207 49.176 116.305 -99.200 -91.000 TYR 125 0.840 -10.828 46.525 129.174 -99.200 -91.000 TYR 133 0.840 6.856 41.958 118.953 -99.200 -91.000 HIS 134 0.900 10.489 35.362 121.064 -99.200 -91.000 PHE 137 1.000 6.346 33.456 110.124 -99.200 -91.000 TRP 138 1.040 9.838 27.961 117.888 -99.200 -91.000 TRP6 138 1.020 9.327 25.782 117.129 -99.200 -91.000 TYR 143 0.840 10.316 32.304 119.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z0pB1 ALA 2 HA 0.06 -0.04 0.15 -0.75 4.34 3.76 2z0pB1 ALA 2 HB3 0.14 -0.06 0.11 -0.04 1.41 1.56 2z0pB1 ALA 3 H 0.03 0.03 0.11 -0.55 8.40 8.03 2z0pB1 ALA 3 HA 0.02 0.08 0.49 -0.75 4.34 4.17 2z0pB1 ALA 3 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 2z0pB1 VAL 4 H 0.02 0.11 0.13 -0.55 8.24 7.95 2z0pB1 VAL 4 HA 0.03 0.21 0.77 -0.75 4.13 4.39 2z0pB1 VAL 4 HB 0.02 -0.04 0.13 -0.04 2.12 2.20 2z0pB1 VAL 4 HG13 0.06 -0.04 -0.20 -0.04 0.97 0.75 2z0pB1 VAL 4 HG23 0.04 0.00 -0.00 -0.04 0.95 0.95 2z0pB1 ILE 5 H -0.03 0.39 0.34 -0.55 8.25 8.41 2z0pB1 ILE 5 HA -0.07 -0.01 0.36 -0.75 4.18 3.71 2z0pB1 ILE 5 HB -0.14 -0.02 0.01 -0.04 1.89 1.70 2z0pB1 ILE 5 HG12 -0.07 -0.02 -0.03 -0.04 1.49 1.33 2z0pB1 ILE 5 HG13 -0.05 -0.00 0.00 -0.04 1.21 1.12 2z0pB1 ILE 5 HG23 -0.19 -0.01 -0.16 -0.04 0.93 0.53 2z0pB1 ILE 5 HD13 -0.08 0.01 -0.21 -0.04 0.88 0.56 2z0pB1 LEU 6 H -0.16 0.22 0.10 -0.55 8.37 7.98 2z0pB1 LEU 6 HA -0.11 0.21 0.77 -0.75 4.35 4.47 2z0pB1 LEU 6 HB2 -1.30 -0.05 -0.08 -0.04 1.64 0.17 2z0pB1 LEU 6 HB3 -0.61 -0.01 -0.07 -0.04 1.64 0.91 2z0pB1 LEU 6 HG -0.47 -0.04 -0.40 -0.04 1.64 0.69 2z0pB1 LEU 6 HD13 -1.27 0.01 -0.19 -0.04 0.93 -0.57 2z0pB1 LEU 6 HD23 -0.19 0.05 0.02 -0.04 0.89 0.72 2z0pB1 GLU 7 H 0.18 0.25 0.12 -0.55 8.60 8.60 2z0pB1 GLU 7 HA 0.43 0.44 0.91 -0.75 4.29 5.31 2z0pB1 GLU 7 HB2 0.13 0.01 -0.13 -0.04 2.09 2.07 2z0pB1 GLU 7 HB3 0.11 -0.03 0.08 -0.04 1.99 2.10 2z0pB1 GLU 7 HG2 0.10 -0.03 -0.24 -0.04 2.34 2.14 2z0pB1 GLU 7 HG3 0.14 0.07 -0.02 -0.04 2.34 2.50 2z0pB1 SER 8 H 0.26 0.55 0.33 -0.55 8.46 9.06 2z0pB1 SER 8 HA -0.03 0.14 0.75 -0.75 4.49 4.59 2z0pB1 SER 8 HB2 -1.21 -0.01 -0.16 -0.04 3.95 2.52 2z0pB1 SER 8 HB3 -0.47 0.04 0.06 -0.04 3.93 3.53 2z0pB1 ILE 9 H -0.22 0.22 0.19 -0.55 8.25 7.89 2z0pB1 ILE 9 HA -0.06 0.34 1.01 -0.75 4.18 4.71 2z0pB1 ILE 9 HB -0.01 0.03 0.19 -0.04 1.89 2.06 2z0pB1 ILE 9 HG12 -0.26 -0.01 -0.14 -0.04 1.49 1.04 2z0pB1 ILE 9 HG13 -0.22 -0.09 -0.14 -0.04 1.21 0.72 2z0pB1 ILE 9 HG23 0.08 0.01 -0.13 -0.04 0.93 0.85 2z0pB1 ILE 9 HD13 -0.52 0.00 -0.06 -0.04 0.88 0.26 2z0pB1 PHE 10 H 0.12 0.47 0.32 -0.55 8.34 8.70 2z0pB1 PHE 10 HA 0.08 0.29 0.96 -0.75 4.62 5.19 2z0pB1 PHE 10 HB2 -0.43 -0.06 -0.11 -0.04 3.15 2.51 2z0pB1 PHE 10 HB3 -0.26 0.06 -0.03 -0.04 3.06 2.78 2z0pB1 PHE 10 HD2 -0.67 0.09 -0.08 -0.04 7.28 6.58 2z0pB1 PHE 10 HE2 -1.44 -0.06 -0.14 -0.04 7.38 5.70 2z0pB1 PHE 10 HZ -1.48 -0.03 -0.19 -0.04 7.32 5.58 2z0pB1 LEU 11 H -0.11 0.62 0.29 -0.55 8.37 8.62 2z0pB1 LEU 11 HA -0.33 0.13 0.72 -0.75 4.35 4.12 2z0pB1 LEU 11 HB2 -0.99 0.05 -0.04 -0.04 1.64 0.62 2z0pB1 LEU 11 HB3 -0.05 -0.04 0.06 -0.04 1.64 1.58 2z0pB1 LEU 11 HG -0.00 -0.00 -0.21 -0.04 1.64 1.39 2z0pB1 LEU 11 HD13 -0.20 0.01 -0.27 -0.04 0.93 0.43 2z0pB1 LEU 11 HD23 -0.29 0.01 -0.14 -0.04 0.89 0.43 2z0pB1 LYS 12 H 0.01 0.89 0.37 -0.55 8.42 9.14 2z0pB1 LYS 12 HA 0.09 0.26 1.08 -0.75 4.32 4.99 2z0pB1 LYS 12 HB2 0.14 -0.06 -0.13 -0.04 1.87 1.78 2z0pB1 LYS 12 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.71 2z0pB1 LYS 12 HG2 -0.09 0.33 -0.07 -0.04 1.46 1.59 2z0pB1 LYS 12 HG3 -0.09 -0.02 -0.03 -0.04 1.46 1.28 2z0pB1 LYS 12 HD2 -0.48 -0.03 -0.10 -0.04 1.69 1.04 2z0pB1 LYS 12 HD3 -0.79 -0.07 -0.15 -0.04 1.68 0.62 2z0pB1 LYS 12 HE2 -0.00 -0.07 -0.14 -0.04 2.99 2.74 2z0pB1 LYS 12 HE3 -0.06 -0.04 -0.18 -0.04 2.99 2.67 2z0pB1 ARG 13 H 0.08 0.44 0.24 -0.55 8.46 8.67 2z0pB1 ARG 13 HA -0.80 0.12 0.76 -0.75 4.34 3.67 2z0pB1 ARG 13 HB2 0.07 -0.03 0.01 -0.04 1.90 1.90 2z0pB1 ARG 13 HB3 0.06 -0.00 0.00 -0.04 1.80 1.82 2z0pB1 ARG 13 HG2 -0.45 0.05 -0.02 -0.04 1.67 1.21 2z0pB1 ARG 13 HG3 -1.78 -0.04 -0.08 -0.04 1.67 -0.26 2z0pB1 ARG 13 HD2 -0.15 -0.03 -0.04 -0.04 3.22 2.96 2z0pB1 ARG 13 HD3 -0.04 -0.06 -0.05 -0.04 3.22 3.03 2z0pB1 SER 14 H -0.34 0.39 0.19 -0.55 8.46 8.15 2z0pB1 SER 14 HA -0.06 -0.04 0.45 -0.75 4.49 4.08 2z0pB1 SER 14 HB2 -0.12 0.06 0.32 -0.04 3.95 4.17 2z0pB1 SER 14 HB3 -0.06 0.00 0.14 -0.04 3.93 3.97 2z0pB1 GLN 15 H -0.00 0.05 0.18 -0.55 8.47 8.15 2z0pB1 GLN 15 HA -0.01 0.25 0.52 -0.75 4.36 4.36 2z0pB1 GLN 15 HB2 0.03 -0.16 0.06 -0.04 2.15 2.05 2z0pB1 GLN 15 HB3 -0.00 0.10 -0.03 -0.04 2.02 2.04 2z0pB1 GLN 15 HG2 0.02 0.09 -0.01 -0.04 2.40 2.46 2z0pB1 GLN 15 HG3 0.04 -0.03 0.04 -0.04 2.39 2.40 2z0pB1 GLN 15 HE21 0.26 -0.02 -0.05 -0.04 6.97 7.12 2z0pB1 GLN 15 HE22 0.25 -0.03 -0.03 -0.04 7.69 7.83 2z0pB1 GLN 16 H -0.01 -0.01 -0.17 -0.55 8.47 7.73 2z0pB1 GLN 16 HA -0.01 -0.02 0.14 -0.75 4.36 3.72 2z0pB1 GLN 16 HB2 -0.04 0.24 -0.22 -0.04 2.15 2.10 2z0pB1 GLN 16 HB3 0.01 -0.03 0.04 -0.04 2.02 1.99 2z0pB1 GLN 16 HG2 0.02 0.06 -0.29 -0.04 2.40 2.15 2z0pB1 GLN 16 HG3 0.04 0.05 -0.35 -0.04 2.39 2.08 2z0pB1 GLN 16 HE21 0.08 -0.12 -0.01 -0.04 6.97 6.88 2z0pB1 GLN 16 HE22 0.04 0.46 -0.10 -0.04 7.69 8.06 2z0pB1 LYS 17 H -0.02 0.01 -0.14 -0.55 8.42 7.72 2z0pB1 LYS 17 HA -0.07 0.18 0.38 -0.75 4.32 4.06 2z0pB1 LYS 17 HB2 -0.01 -0.07 0.07 -0.04 1.87 1.81 2z0pB1 LYS 17 HB3 -0.03 -0.00 0.00 -0.04 1.79 1.72 2z0pB1 LYS 17 HG2 -0.05 0.11 -0.03 -0.04 1.46 1.44 2z0pB1 LYS 17 HG3 0.00 -0.05 -0.07 -0.04 1.46 1.30 2z0pB1 LYS 17 HD2 0.03 -0.03 0.02 -0.04 1.69 1.66 2z0pB1 LYS 17 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 2z0pB1 LYS 17 HE2 0.06 0.09 0.02 -0.04 2.99 3.13 2z0pB1 LYS 17 HE3 0.14 0.00 -0.00 -0.04 2.99 3.09 2z0pB1 LYS 18 H -0.01 0.02 -0.24 -0.55 8.42 7.63 2z0pB1 LYS 18 HA -0.01 0.20 0.94 -0.75 4.32 4.69 2z0pB1 LYS 18 HB2 -0.00 -0.04 0.12 -0.04 1.87 1.90 2z0pB1 LYS 18 HB3 -0.00 -0.01 0.01 -0.04 1.79 1.75 2z0pB1 LYS 18 HG2 -0.01 0.09 -0.09 -0.04 1.46 1.41 2z0pB1 LYS 18 HG3 -0.01 -0.06 -0.25 -0.04 1.46 1.10 2z0pB1 LYS 18 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.62 2z0pB1 LYS 18 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 2z0pB1 LYS 18 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.94 2z0pB1 LYS 18 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.91 2z0pB1 LYS 19 H -0.00 0.23 0.02 -0.55 8.42 8.11 2z0pB1 LYS 19 HA 0.02 0.12 0.32 -0.75 4.32 4.03 2z0pB1 LYS 19 HB2 0.01 -0.12 0.05 -0.04 1.87 1.76 2z0pB1 LYS 19 HB3 0.01 0.05 -0.03 -0.04 1.79 1.79 2z0pB1 LYS 19 HG2 0.01 0.06 0.07 -0.04 1.46 1.56 2z0pB1 LYS 19 HG3 0.00 -0.01 0.11 -0.04 1.46 1.52 2z0pB1 LYS 19 HD2 0.00 -0.03 0.02 -0.04 1.69 1.64 2z0pB1 LYS 19 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 2z0pB1 LYS 19 HE2 0.01 0.03 0.03 -0.04 2.99 3.01 2z0pB1 LYS 19 HE3 -0.00 0.01 0.04 -0.04 2.99 2.99 2z0pB1 THR 20 H 0.01 0.03 0.01 -0.55 8.28 7.79 2z0pB1 THR 20 HA 0.01 0.07 0.41 -0.75 4.39 4.14 2z0pB1 THR 20 HB 0.01 -0.01 0.09 -0.04 4.32 4.37 2z0pB1 THR 20 HG23 0.00 -0.01 0.04 -0.04 1.22 1.22 2z0pB1 SER 21 H 0.01 0.39 -0.08 -0.55 8.46 8.23 2z0pB1 SER 21 HA 0.00 -0.01 0.37 -0.75 4.49 4.09 2z0pB1 SER 21 HB2 0.00 -0.04 -0.04 -0.04 3.95 3.83 2z0pB1 SER 21 HB3 0.00 0.02 0.02 -0.04 3.93 3.93 2z0pB1 PRO 22 HA 0.01 0.11 0.53 -0.51 4.44 4.58 2z0pB1 PRO 22 HB2 -0.00 -0.07 0.04 -0.04 2.28 2.21 2z0pB1 PRO 22 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2z0pB1 PRO 22 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 2z0pB1 PRO 22 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 2z0pB1 PRO 22 HD2 0.00 0.04 0.22 -0.04 3.68 3.90 2z0pB1 PRO 22 HD3 0.00 0.09 0.21 -0.04 3.65 3.92 2z0pB1 LEU 23 H 0.01 0.16 0.11 -0.55 8.37 8.10 2z0pB1 LEU 23 HA -0.04 0.15 0.61 -0.75 4.35 4.31 2z0pB1 LEU 23 HB2 0.03 0.04 0.14 -0.04 1.64 1.81 2z0pB1 LEU 23 HB3 0.01 -0.05 0.25 -0.04 1.64 1.82 2z0pB1 LEU 23 HG -0.11 -0.01 0.04 -0.04 1.64 1.52 2z0pB1 LEU 23 HD13 0.10 0.03 0.01 -0.04 0.93 1.03 2z0pB1 LEU 23 HD23 0.02 -0.02 0.07 -0.04 0.89 0.92 2z0pB1 ASN 24 H -0.07 0.44 -0.26 -0.55 8.53 8.09 2z0pB1 ASN 24 HA 0.05 0.21 0.88 -0.75 4.76 5.15 2z0pB1 ASN 24 HB2 0.04 0.01 0.08 -0.04 2.88 2.98 2z0pB1 ASN 24 HB3 0.02 -0.03 -0.07 -0.04 2.79 2.66 2z0pB1 ASN 24 HD21 0.00 -0.02 -0.04 -0.04 7.03 6.93 2z0pB1 ASN 24 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 2z0pB1 PHE 25 H 0.23 0.15 0.18 -0.55 8.34 8.34 2z0pB1 PHE 25 HA -0.06 0.41 1.15 -0.75 4.62 5.37 2z0pB1 PHE 25 HB2 -0.13 -0.06 0.09 -0.04 3.15 3.01 2z0pB1 PHE 25 HB3 -0.18 0.04 -0.09 -0.04 3.06 2.78 2z0pB1 PHE 25 HD2 -0.26 -0.03 -0.16 -0.04 7.28 6.79 2z0pB1 PHE 25 HE2 -0.34 0.03 -0.09 -0.04 7.38 6.94 2z0pB1 PHE 25 HZ -0.27 -0.01 -0.07 -0.04 7.32 6.93 2z0pB1 LYS 26 H 0.01 0.70 0.34 -0.55 8.42 8.91 2z0pB1 LYS 26 HA 0.02 0.16 0.98 -0.75 4.32 4.73 2z0pB1 LYS 26 HB2 0.01 0.00 -0.04 -0.04 1.87 1.80 2z0pB1 LYS 26 HB3 0.03 0.06 -0.04 -0.04 1.79 1.80 2z0pB1 LYS 26 HG2 0.02 -0.02 -0.43 -0.04 1.46 0.98 2z0pB1 LYS 26 HG3 0.02 -0.03 -0.10 -0.04 1.46 1.32 2z0pB1 LYS 26 HD2 0.04 -0.01 0.09 -0.04 1.69 1.76 2z0pB1 LYS 26 HD3 0.03 0.12 0.13 -0.04 1.68 1.92 2z0pB1 LYS 26 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2z0pB1 LYS 26 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 2z0pB1 LYS 27 H 0.01 0.13 0.21 -0.55 8.42 8.21 2z0pB1 LYS 27 HA -0.11 0.33 0.90 -0.75 4.32 4.68 2z0pB1 LYS 27 HB2 0.04 -0.09 0.20 -0.04 1.87 1.98 2z0pB1 LYS 27 HB3 0.03 0.02 -0.01 -0.04 1.79 1.78 2z0pB1 LYS 27 HG2 -0.30 0.09 -0.11 -0.04 1.46 1.10 2z0pB1 LYS 27 HG3 -0.05 -0.07 -0.01 -0.04 1.46 1.29 2z0pB1 LYS 27 HD2 0.07 -0.11 0.04 -0.04 1.69 1.65 2z0pB1 LYS 27 HD3 0.15 0.06 -0.01 -0.04 1.68 1.83 2z0pB1 LYS 27 HE2 0.45 0.05 -0.10 -0.04 2.99 3.36 2z0pB1 LYS 27 HE3 0.10 -0.10 0.01 -0.04 2.99 2.96 2z0pB1 ARG 28 H 0.10 0.66 0.36 -0.55 8.46 9.02 2z0pB1 ARG 28 HA 0.13 0.13 0.97 -0.75 4.34 4.82 2z0pB1 ARG 28 HB2 0.10 -0.03 -0.13 -0.04 1.90 1.81 2z0pB1 ARG 28 HB3 0.02 0.02 -0.03 -0.04 1.80 1.76 2z0pB1 ARG 28 HG2 0.07 -0.06 -0.83 -0.04 1.67 0.81 2z0pB1 ARG 28 HG3 0.01 -0.03 -0.26 -0.04 1.67 1.35 2z0pB1 ARG 28 HD2 0.16 -0.09 -0.40 -0.04 3.22 2.84 2z0pB1 ARG 28 HD3 0.11 0.11 -0.02 -0.04 3.22 3.38 2z0pB1 LEU 29 H 0.17 0.60 0.23 -0.55 8.37 8.82 2z0pB1 LEU 29 HA 0.08 0.18 0.72 -0.75 4.35 4.57 2z0pB1 LEU 29 HB2 0.23 -0.06 -0.04 -0.04 1.64 1.74 2z0pB1 LEU 29 HB3 0.20 -0.08 0.07 -0.04 1.64 1.79 2z0pB1 LEU 29 HG 0.11 0.05 -0.27 -0.04 1.64 1.49 2z0pB1 LEU 29 HD13 0.01 0.04 -0.14 -0.04 0.93 0.79 2z0pB1 LEU 29 HD23 0.13 -0.02 -0.10 -0.04 0.89 0.86 2z0pB1 PHE 30 H 0.24 0.97 0.44 -0.55 8.34 9.44 2z0pB1 PHE 30 HA 0.29 0.22 1.08 -0.75 4.62 5.45 2z0pB1 PHE 30 HB2 -0.21 0.02 0.07 -0.04 3.15 2.99 2z0pB1 PHE 30 HB3 0.03 -0.01 -0.14 -0.04 3.06 2.90 2z0pB1 PHE 30 HD2 0.11 0.05 -0.22 -0.04 7.28 7.19 2z0pB1 PHE 30 HE2 -0.07 0.01 -0.24 -0.04 7.38 7.05 2z0pB1 PHE 30 HZ -0.42 0.02 -0.19 -0.04 7.32 6.70 2z0pB1 LEU 31 H 0.43 0.75 0.40 -0.55 8.37 9.40 2z0pB1 LEU 31 HA 0.42 0.29 1.11 -0.75 4.35 5.42 2z0pB1 LEU 31 HB2 0.36 -0.04 0.09 -0.04 1.64 2.00 2z0pB1 LEU 31 HB3 0.21 0.03 -0.00 -0.04 1.64 1.83 2z0pB1 LEU 31 HG 0.11 -0.02 -0.21 -0.04 1.64 1.49 2z0pB1 LEU 31 HD13 -0.04 -0.01 -0.07 -0.04 0.93 0.77 2z0pB1 LEU 31 HD23 0.13 0.05 -0.15 -0.04 0.89 0.88 2z0pB1 LEU 32 H 0.19 0.55 0.34 -0.55 8.37 8.91 2z0pB1 LEU 32 HA 0.21 0.29 1.21 -0.75 4.35 5.32 2z0pB1 LEU 32 HB2 0.21 0.00 -0.09 -0.04 1.64 1.72 2z0pB1 LEU 32 HB3 -0.26 -0.15 0.12 -0.04 1.64 1.31 2z0pB1 LEU 32 HG -0.05 0.01 -0.23 -0.04 1.64 1.33 2z0pB1 LEU 32 HD13 0.13 0.01 -0.01 -0.04 0.93 1.02 2z0pB1 LEU 32 HD23 -0.19 -0.00 -0.17 -0.04 0.89 0.49 2z0pB1 THR 33 H 0.08 0.55 0.34 -0.55 8.28 8.70 2z0pB1 THR 33 HA 0.00 0.20 0.92 -0.75 4.39 4.76 2z0pB1 THR 33 HB 0.06 -0.01 0.19 -0.04 4.32 4.52 2z0pB1 THR 33 HG23 0.09 0.07 -0.22 -0.04 1.22 1.11 2z0pB1 VAL 34 H -0.11 0.21 0.20 -0.55 8.24 7.98 2z0pB1 VAL 34 HA -0.11 0.16 0.49 -0.75 4.13 3.91 2z0pB1 VAL 34 HB -0.25 0.07 0.12 -0.04 2.12 2.02 2z0pB1 VAL 34 HG13 -0.09 0.01 0.04 -0.04 0.97 0.89 2z0pB1 VAL 34 HG23 -0.63 -0.00 0.05 -0.04 0.95 0.33 2z0pB1 HIS 35 H -0.07 -0.04 -0.21 -0.55 8.41 7.55 2z0pB1 HIS 35 HA 0.03 0.25 0.94 -0.75 4.63 5.09 2z0pB1 HIS 35 HB2 0.03 0.03 0.04 -0.04 3.26 3.32 2z0pB1 HIS 35 HB3 0.02 -0.01 0.06 -0.04 3.20 3.23 2z0pB1 HIS 35 HD2 0.02 0.07 0.04 -0.04 6.97 7.05 2z0pB1 HIS 35 HE1 0.01 0.02 -0.03 -0.04 7.75 7.71 2z0pB1 LYS 36 H 0.10 0.08 -0.00 -0.55 8.42 8.04 2z0pB1 LYS 36 HA 0.07 0.05 1.00 -0.75 4.32 4.69 2z0pB1 LYS 36 HB2 0.10 -0.08 -0.18 -0.04 1.87 1.67 2z0pB1 LYS 36 HB3 0.08 0.02 -0.23 -0.04 1.79 1.61 2z0pB1 LYS 36 HG2 0.02 0.20 -0.14 -0.04 1.46 1.50 2z0pB1 LYS 36 HG3 0.06 0.05 -0.04 -0.04 1.46 1.48 2z0pB1 LYS 36 HD2 0.01 -0.00 -0.15 -0.04 1.69 1.51 2z0pB1 LYS 36 HD3 0.01 -0.02 -0.16 -0.04 1.68 1.47 2z0pB1 LYS 36 HE2 0.04 0.00 -0.13 -0.04 2.99 2.86 2z0pB1 LYS 36 HE3 0.07 -0.03 -0.14 -0.04 2.99 2.84 2z0pB1 LEU 37 H 0.08 0.59 0.28 -0.55 8.37 8.77 2z0pB1 LEU 37 HA 0.26 0.26 1.00 -0.75 4.35 5.11 2z0pB1 LEU 37 HB2 0.21 0.03 0.02 -0.04 1.64 1.85 2z0pB1 LEU 37 HB3 0.12 -0.04 0.15 -0.04 1.64 1.83 2z0pB1 LEU 37 HG 0.35 -0.06 -0.30 -0.04 1.64 1.60 2z0pB1 LEU 37 HD13 0.66 0.05 -0.07 -0.04 0.93 1.53 2z0pB1 LEU 37 HD23 0.24 0.00 -0.12 -0.04 0.89 0.98 2z0pB1 SER 38 H 0.24 0.65 0.31 -0.55 8.46 9.12 2z0pB1 SER 38 HA -0.06 0.09 0.99 -0.75 4.49 4.77 2z0pB1 SER 38 HB2 -0.38 0.17 0.21 -0.04 3.95 3.91 2z0pB1 SER 38 HB3 -0.07 -0.08 -0.06 -0.04 3.93 3.68 2z0pB1 TYR 39 H -0.69 0.45 0.23 -0.55 8.29 7.72 2z0pB1 TYR 39 HA -0.25 0.39 1.16 -0.75 4.56 5.11 2z0pB1 TYR 39 HB2 -0.68 0.03 -0.10 -0.04 3.06 2.26 2z0pB1 TYR 39 HB3 -1.99 0.01 -0.16 -0.04 2.98 0.81 2z0pB1 TYR 39 HD2 -0.24 -0.00 -0.26 -0.04 7.15 6.61 2z0pB1 TYR 39 HE2 -0.07 0.04 -0.21 -0.04 6.85 6.57 2z0pB1 TYR 40 H 0.26 0.65 0.33 -0.55 8.29 8.98 2z0pB1 TYR 40 HA -0.05 0.04 1.07 -0.75 4.56 4.87 2z0pB1 TYR 40 HB2 0.05 -0.06 -0.11 -0.04 3.06 2.91 2z0pB1 TYR 40 HB3 0.01 0.09 -0.35 -0.04 2.98 2.69 2z0pB1 TYR 40 HD2 -0.01 0.11 -0.19 -0.04 7.15 7.02 2z0pB1 TYR 40 HE2 0.01 0.02 -0.13 -0.04 6.85 6.71 2z0pB1 GLU 41 H 0.14 0.76 0.24 -0.55 8.60 9.20 2z0pB1 GLU 41 HA 0.13 0.15 0.61 -0.75 4.29 4.42 2z0pB1 GLU 41 HB2 0.07 0.13 0.20 -0.04 2.09 2.44 2z0pB1 GLU 41 HB3 0.08 -0.21 0.13 -0.04 1.99 1.94 2z0pB1 GLU 41 HG2 0.07 0.04 0.03 -0.04 2.34 2.43 2z0pB1 GLU 41 HG3 0.07 0.06 0.10 -0.04 2.34 2.54 2z0pB1 TYR 42 H 0.22 0.26 0.22 -0.55 8.29 8.44 2z0pB1 TYR 42 HA 0.07 0.09 0.89 -0.75 4.56 4.86 2z0pB1 TYR 42 HB2 0.09 0.00 -0.07 -0.04 3.06 3.05 2z0pB1 TYR 42 HB3 0.10 0.02 0.06 -0.04 2.98 3.12 2z0pB1 TYR 42 HD2 0.12 -0.04 -0.17 -0.04 7.15 7.01 2z0pB1 TYR 42 HE2 0.17 0.01 -0.21 -0.04 6.85 6.78 2z0pB1 ASP 43 H -0.46 0.65 0.14 -0.55 8.40 8.19 2z0pB1 ASP 43 HA -0.11 0.09 0.72 -0.75 4.63 4.57 2z0pB1 ASP 43 HB2 -0.11 0.02 -0.08 -0.04 2.71 2.50 2z0pB1 ASP 43 HB3 -0.23 0.13 0.10 -0.04 2.70 2.66 2z0pB1 PHE 44 H 0.07 0.34 0.03 -0.55 8.34 8.22 2z0pB1 PHE 44 HA -0.09 0.09 0.33 -0.75 4.62 4.19 2z0pB1 PHE 44 HB2 0.20 0.06 0.07 -0.04 3.15 3.44 2z0pB1 PHE 44 HB3 0.04 -0.05 0.13 -0.04 3.06 3.14 2z0pB1 PHE 44 HD2 0.14 -0.03 -0.05 -0.04 7.28 7.31 2z0pB1 PHE 44 HE2 0.06 -0.00 -0.03 -0.04 7.38 7.37 2z0pB1 PHE 44 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.29 2z0pB1 GLU 45 H 0.02 0.05 -0.13 -0.55 8.60 7.99 2z0pB1 GLU 45 HA -0.28 0.11 0.40 -0.75 4.29 3.77 2z0pB1 GLU 45 HB2 -0.04 -0.10 0.11 -0.04 2.09 2.01 2z0pB1 GLU 45 HB3 -0.05 0.06 0.00 -0.04 1.99 1.97 2z0pB1 GLU 45 HG2 0.11 -0.06 0.08 -0.04 2.34 2.43 2z0pB1 GLU 45 HG3 0.04 0.03 0.03 -0.04 2.34 2.40 2z0pB1 ARG 46 H -0.12 0.02 -0.12 -0.55 8.46 7.69 2z0pB1 ARG 46 HA -0.10 0.09 0.38 -0.75 4.34 3.95 2z0pB1 ARG 46 HB2 -0.11 0.00 -0.05 -0.04 1.90 1.70 2z0pB1 ARG 46 HB3 -0.07 0.04 0.05 -0.04 1.80 1.78 2z0pB1 ARG 46 HG2 -0.05 0.02 -0.02 -0.04 1.67 1.58 2z0pB1 ARG 46 HG3 -0.06 -0.09 0.01 -0.04 1.67 1.49 2z0pB1 ARG 46 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 2z0pB1 ARG 46 HD3 -0.05 0.01 -0.03 -0.04 3.22 3.12 2z0pB1 GLY 47 H -0.26 0.08 -1.08 -0.55 8.43 6.63 2z0pB1 GLY 47 HA2 -0.16 -0.01 0.27 -0.51 4.01 3.60 2z0pB1 GLY 47 HA3 -0.10 -0.00 0.33 -0.51 4.01 3.72 2z0pB1 ARG 48 H -0.36 0.42 -0.01 -0.55 8.46 7.96 2z0pB1 ARG 48 HA -0.01 0.08 0.50 -0.75 4.34 4.16 2z0pB1 ARG 48 HB2 -0.04 -0.07 0.10 -0.04 1.90 1.84 2z0pB1 ARG 48 HB3 -0.06 0.24 -0.34 -0.04 1.80 1.60 2z0pB1 ARG 48 HG2 -0.11 -0.15 -0.29 -0.04 1.67 1.08 2z0pB1 ARG 48 HG3 -0.09 0.17 -0.40 -0.04 1.67 1.31 2z0pB1 ARG 48 HD2 -0.05 -0.06 -0.08 -0.04 3.22 2.99 2z0pB1 ARG 48 HD3 -0.04 0.00 -0.05 -0.04 3.22 3.09 2z0pB1 ARG 49 H -0.02 0.14 0.11 -0.55 8.46 8.14 2z0pB1 ARG 49 HA 0.07 -0.03 0.45 -0.75 4.34 4.07 2z0pB1 ARG 49 HB2 -0.08 -0.02 0.11 -0.04 1.90 1.87 2z0pB1 ARG 49 HB3 -0.12 0.03 0.08 -0.04 1.80 1.75 2z0pB1 ARG 49 HG2 -0.28 0.17 -0.12 -0.04 1.67 1.41 2z0pB1 ARG 49 HG3 -0.22 -0.06 -0.03 -0.04 1.67 1.32 2z0pB1 ARG 49 HD2 -1.74 -0.01 -0.11 -0.04 3.22 1.32 2z0pB1 ARG 49 HD3 -0.41 -0.02 -0.05 -0.04 3.22 2.71 2z0pB1 GLY 50 H 0.07 0.46 0.29 -0.55 8.43 8.70 2z0pB1 GLY 50 HA2 -0.00 0.12 0.69 -0.51 4.01 4.31 2z0pB1 GLY 50 HA3 0.03 -0.06 0.32 -0.51 4.01 3.80 2z0pB1 SER 51 H 0.06 0.07 0.16 -0.55 8.46 8.20 2z0pB1 SER 51 HA 0.11 0.19 0.74 -0.75 4.49 4.78 2z0pB1 SER 51 HB2 0.02 0.10 0.07 -0.04 3.95 4.09 2z0pB1 SER 51 HB3 0.03 0.01 0.07 -0.04 3.93 4.00 2z0pB1 LYS 52 H 0.05 0.13 0.17 -0.55 8.42 8.22 2z0pB1 LYS 52 HA -0.37 0.08 0.63 -0.75 4.32 3.91 2z0pB1 LYS 52 HB2 -0.27 0.02 0.09 -0.04 1.87 1.67 2z0pB1 LYS 52 HB3 -0.16 -0.02 0.12 -0.04 1.79 1.69 2z0pB1 LYS 52 HG2 -0.42 -0.06 -0.23 -0.04 1.46 0.71 2z0pB1 LYS 52 HG3 -0.87 0.12 0.06 -0.04 1.46 0.73 2z0pB1 LYS 52 HD2 -0.19 -0.03 -0.10 -0.04 1.69 1.33 2z0pB1 LYS 52 HD3 -0.30 -0.01 -0.18 -0.04 1.68 1.16 2z0pB1 LYS 52 HE2 -0.35 0.01 -0.06 -0.04 2.99 2.56 2z0pB1 LYS 52 HE3 -0.10 -0.01 -0.03 -0.04 2.99 2.80 2z0pB1 LYS 53 H -0.39 0.54 0.49 -0.55 8.42 8.51 2z0pB1 LYS 53 HA -0.12 0.17 0.93 -0.75 4.32 4.54 2z0pB1 LYS 53 HB2 -0.01 0.04 -0.02 -0.04 1.87 1.84 2z0pB1 LYS 53 HB3 0.05 -0.03 0.01 -0.04 1.79 1.78 2z0pB1 LYS 53 HG2 0.02 -0.01 -0.11 -0.04 1.46 1.31 2z0pB1 LYS 53 HG3 0.06 -0.01 -0.08 -0.04 1.46 1.39 2z0pB1 LYS 53 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 2z0pB1 LYS 53 HD3 -0.03 0.17 -0.14 -0.04 1.68 1.63 2z0pB1 LYS 53 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.92 2z0pB1 LYS 53 HE3 0.03 -0.05 -0.05 -0.04 2.99 2.88 2z0pB1 GLY 54 H -0.85 0.41 0.35 -0.55 8.43 7.79 2z0pB1 GLY 54 HA2 -0.37 0.11 0.52 -0.51 4.01 3.76 2z0pB1 GLY 54 HA3 -0.94 0.05 0.31 -0.51 4.01 2.93 2z0pB1 SER 55 H -0.22 0.33 0.19 -0.55 8.46 8.21 2z0pB1 SER 55 HA -0.19 0.12 0.77 -0.75 4.49 4.44 2z0pB1 SER 55 HB2 -0.25 0.09 -0.07 -0.04 3.95 3.68 2z0pB1 SER 55 HB3 -0.16 -0.04 -0.12 -0.04 3.93 3.57 2z0pB1 ILE 56 H -0.02 0.84 0.37 -0.55 8.25 8.88 2z0pB1 ILE 56 HA -0.10 0.16 0.98 -0.75 4.18 4.47 2z0pB1 ILE 56 HB -0.10 -0.00 0.06 -0.04 1.89 1.81 2z0pB1 ILE 56 HG12 -0.52 0.04 -0.09 -0.04 1.49 0.87 2z0pB1 ILE 56 HG13 -0.10 -0.08 -0.23 -0.04 1.21 0.76 2z0pB1 ILE 56 HG23 -0.31 0.03 -0.18 -0.04 0.93 0.42 2z0pB1 ILE 56 HD13 -0.61 0.01 -0.11 -0.04 0.88 0.14 2z0pB1 ASP 57 H -0.01 0.16 0.14 -0.55 8.40 8.14 2z0pB1 ASP 57 HA 0.03 0.20 0.83 -0.75 4.63 4.93 2z0pB1 ASP 57 HB2 0.03 -0.02 0.20 -0.04 2.71 2.88 2z0pB1 ASP 57 HB3 0.04 -0.04 0.08 -0.04 2.70 2.74 2z0pB1 VAL 58 H 0.05 0.52 0.22 -0.55 8.24 8.48 2z0pB1 VAL 58 HA 0.03 0.03 0.26 -0.75 4.13 3.69 2z0pB1 VAL 58 HB 0.04 0.07 0.00 -0.04 2.12 2.20 2z0pB1 VAL 58 HG13 0.01 0.03 -0.23 -0.04 0.97 0.75 2z0pB1 VAL 58 HG23 0.04 -0.02 -0.35 -0.04 0.95 0.59 2z0pB1 GLU 59 H 0.05 0.06 -0.26 -0.55 8.60 7.90 2z0pB1 GLU 59 HA 0.04 0.15 0.40 -0.75 4.29 4.12 2z0pB1 GLU 59 HB2 0.04 -0.01 0.12 -0.04 2.09 2.20 2z0pB1 GLU 59 HB3 0.05 0.02 0.10 -0.04 1.99 2.12 2z0pB1 GLU 59 HG2 0.04 0.03 -0.16 -0.04 2.34 2.21 2z0pB1 GLU 59 HG3 0.04 -0.01 -0.06 -0.04 2.34 2.27 2z0pB1 LYS 60 H 0.04 0.59 -0.27 -0.55 8.42 8.22 2z0pB1 LYS 60 HA 0.06 0.10 0.69 -0.75 4.32 4.42 2z0pB1 LYS 60 HB2 0.08 0.08 0.10 -0.04 1.87 2.08 2z0pB1 LYS 60 HB3 0.14 -0.14 0.18 -0.04 1.79 1.93 2z0pB1 LYS 60 HG2 0.05 -0.04 0.04 -0.04 1.46 1.47 2z0pB1 LYS 60 HG3 0.08 -0.05 0.08 -0.04 1.46 1.52 2z0pB1 LYS 60 HD2 0.05 0.10 -0.14 -0.04 1.69 1.66 2z0pB1 LYS 60 HD3 0.04 -0.02 -0.03 -0.04 1.68 1.64 2z0pB1 LYS 60 HE2 0.07 -0.04 0.09 -0.04 2.99 3.08 2z0pB1 LYS 60 HE3 0.04 0.03 0.03 -0.04 2.99 3.05 2z0pB1 ILE 61 H 0.04 0.39 -0.22 -0.55 8.25 7.91 2z0pB1 ILE 61 HA 0.08 0.19 0.67 -0.75 4.18 4.37 2z0pB1 ILE 61 HB 0.02 0.17 0.12 -0.04 1.89 2.15 2z0pB1 ILE 61 HG12 -0.05 0.01 -0.13 -0.04 1.49 1.28 2z0pB1 ILE 61 HG13 -0.01 -0.03 -0.12 -0.04 1.21 1.02 2z0pB1 ILE 61 HG23 0.03 -0.00 -0.15 -0.04 0.93 0.77 2z0pB1 ILE 61 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.74 2z0pB1 THR 62 H 0.07 0.36 0.22 -0.55 8.28 8.37 2z0pB1 THR 62 HA 0.02 0.22 0.86 -0.75 4.39 4.74 2z0pB1 THR 62 HB 0.02 0.21 0.17 -0.04 4.32 4.67 2z0pB1 THR 62 HG23 0.04 -0.00 -0.14 -0.04 1.22 1.08 2z0pB1 CYS 63 H 0.03 0.20 0.13 -0.55 8.50 8.33 2z0pB1 CYS 63 HA -0.02 0.16 0.50 -0.75 4.58 4.46 2z0pB1 CYS 63 HB2 -0.00 0.20 -0.20 -0.04 2.97 2.92 2z0pB1 CYS 63 HB3 0.03 -0.12 -0.09 -0.04 2.97 2.75 2z0pB1 VAL 64 H -0.04 0.29 0.08 -0.55 8.24 8.03 2z0pB1 VAL 64 HA 0.06 0.37 1.03 -0.75 4.13 4.84 2z0pB1 VAL 64 HB 0.01 -0.00 0.03 -0.04 2.12 2.11 2z0pB1 VAL 64 HG13 0.10 -0.00 -0.16 -0.04 0.97 0.86 2z0pB1 VAL 64 HG23 0.07 -0.02 -0.20 -0.04 0.95 0.75 2z0pB1 GLU 65 H 0.08 0.46 0.29 -0.55 8.60 8.89 2z0pB1 GLU 65 HA -0.03 0.12 0.66 -0.75 4.29 4.29 2z0pB1 GLU 65 HB2 -0.03 -0.04 -0.13 -0.04 2.09 1.85 2z0pB1 GLU 65 HB3 0.01 0.10 0.09 -0.04 1.99 2.16 2z0pB1 GLU 65 HG2 -0.27 0.10 -0.24 -0.04 2.34 1.89 2z0pB1 GLU 65 HG3 -0.84 -0.05 -0.08 -0.04 2.34 1.33 2z0pB1 THR 66 H 0.03 0.08 0.15 -0.55 8.28 8.00 2z0pB1 THR 66 HA 0.09 0.14 0.69 -0.75 4.39 4.56 2z0pB1 THR 66 HB 0.05 0.11 0.14 -0.04 4.32 4.58 2z0pB1 THR 66 HG23 0.01 -0.02 0.02 -0.04 1.22 1.19 2z0pB1 VAL 67 H -0.00 0.53 0.20 -0.55 8.24 8.42 2z0pB1 VAL 67 HA -0.07 0.22 0.81 -0.75 4.13 4.35 2z0pB1 VAL 67 HB -0.41 -0.01 -0.24 -0.04 2.12 1.42 2z0pB1 VAL 67 HG13 -0.99 0.04 -0.25 -0.04 0.97 -0.27 2z0pB1 VAL 67 HG23 -0.01 -0.00 -0.52 -0.04 0.95 0.37 2z0pB1 VAL 68 H -0.10 0.73 0.30 -0.55 8.24 8.62 2z0pB1 VAL 68 HA 0.01 0.02 0.47 -0.75 4.13 3.88 2z0pB1 VAL 68 HB -0.03 -0.10 0.15 -0.04 2.12 2.10 2z0pB1 VAL 68 HG13 0.04 0.04 -0.09 -0.04 0.97 0.91 2z0pB1 VAL 68 HG23 -0.00 0.01 0.03 -0.04 0.95 0.94 2z0pB1 PRO 69 HA 0.25 0.01 0.44 -0.51 4.44 4.62 2z0pB1 PRO 69 HB2 0.09 0.04 0.07 -0.04 2.28 2.43 2z0pB1 PRO 69 HB3 0.11 0.08 0.18 -0.04 2.02 2.34 2z0pB1 PRO 69 HG2 0.09 -0.04 0.13 -0.04 2.03 2.17 2z0pB1 PRO 69 HG3 0.11 0.11 0.21 -0.04 2.03 2.41 2z0pB1 PRO 69 HD2 0.06 0.03 0.21 -0.04 3.68 3.94 2z0pB1 PRO 69 HD3 0.05 0.10 0.32 -0.04 3.65 4.08 2z0pB1 GLU 70 H 0.29 0.10 0.14 -0.55 8.60 8.57 2z0pB1 GLU 70 HA 0.16 0.02 0.37 -0.75 4.29 4.09 2z0pB1 GLU 70 HB2 0.01 0.04 -0.08 -0.04 2.09 2.02 2z0pB1 GLU 70 HB3 -0.03 -0.09 -0.03 -0.04 1.99 1.79 2z0pB1 GLU 70 HG2 -0.33 -0.02 -0.00 -0.04 2.34 1.95 2z0pB1 GLU 70 HG3 0.16 0.02 0.07 -0.04 2.34 2.55 2z0pB1 LYS 71 H 0.03 0.00 0.10 -0.55 8.42 7.99 2z0pB1 LYS 71 HA 0.03 0.16 0.51 -0.75 4.32 4.26 2z0pB1 LYS 71 HB2 0.00 -0.09 0.12 -0.04 1.87 1.86 2z0pB1 LYS 71 HB3 0.01 0.01 0.02 -0.04 1.79 1.78 2z0pB1 LYS 71 HG2 0.01 -0.00 0.01 -0.04 1.46 1.44 2z0pB1 LYS 71 HG3 0.03 0.09 -0.01 -0.04 1.46 1.53 2z0pB1 LYS 71 HD2 0.00 -0.01 0.04 -0.04 1.69 1.67 2z0pB1 LYS 71 HD3 0.02 0.03 -0.00 -0.04 1.68 1.69 2z0pB1 LYS 71 HE2 0.09 0.12 0.01 -0.04 2.99 3.17 2z0pB1 LYS 71 HE3 0.04 0.00 0.29 -0.04 2.99 3.28 2z0pB1 ASN 72 H -0.02 0.02 -0.05 -0.55 8.53 7.93 2z0pB1 ASN 72 HA -0.02 0.27 0.86 -0.75 4.76 5.12 2z0pB1 ASN 72 HB2 -0.03 -0.07 0.10 -0.04 2.88 2.83 2z0pB1 ASN 72 HB3 -0.04 0.00 0.12 -0.04 2.79 2.83 2z0pB1 ASN 72 HD21 -0.02 -0.03 -0.02 -0.04 7.03 6.92 2z0pB1 ASN 72 HD22 -0.03 0.00 -0.03 -0.04 7.74 7.64 2z0pB1 PRO 73 HA -0.13 0.05 0.40 -0.51 4.44 4.25 2z0pB1 PRO 73 HB2 -0.06 -0.00 -0.23 -0.04 2.28 1.94 2z0pB1 PRO 73 HB3 -0.08 0.09 -0.07 -0.04 2.02 1.92 2z0pB1 PRO 73 HG2 -0.00 0.08 -0.07 -0.04 2.03 2.00 2z0pB1 PRO 73 HG3 0.00 -0.12 -0.25 -0.04 2.03 1.62 2z0pB1 PRO 73 HD2 -0.03 0.06 -0.00 -0.04 3.68 3.67 2z0pB1 PRO 73 HD3 -0.01 0.28 -1.24 -0.04 3.65 2.63 2z0pB1 PRO 74 HA -0.09 0.16 0.50 -0.51 4.44 4.50 2z0pB1 PRO 74 HB2 -0.12 -0.03 0.08 -0.04 2.28 2.16 2z0pB1 PRO 74 HB3 -0.12 0.06 0.09 -0.04 2.02 2.01 2z0pB1 PRO 74 HG2 -0.26 -0.10 -0.05 -0.04 2.03 1.58 2z0pB1 PRO 74 HG3 -0.29 0.06 0.04 -0.04 2.03 1.79 2z0pB1 PRO 74 HD2 -0.28 0.10 0.15 -0.04 3.68 3.61 2z0pB1 PRO 74 HD3 -0.20 0.19 0.16 -0.04 3.65 3.76 2z0pB1 PRO 75 HA -0.05 0.09 0.37 -0.51 4.44 4.33 2z0pB1 PRO 75 HB2 -0.05 -0.04 0.11 -0.04 2.28 2.26 2z0pB1 PRO 75 HB3 -0.04 0.06 0.05 -0.04 2.02 2.05 2z0pB1 PRO 75 HG2 -0.04 0.03 0.08 -0.04 2.03 2.07 2z0pB1 PRO 75 HG3 -0.04 0.07 0.09 -0.04 2.03 2.10 2z0pB1 PRO 75 HD2 -0.07 0.08 0.19 -0.04 3.68 3.84 2z0pB1 PRO 75 HD3 -0.06 0.17 0.20 -0.04 3.65 3.92 2z0pB1 GLU 76 H -0.08 0.07 -0.15 -0.55 8.60 7.89 2z0pB1 GLU 76 HA -0.02 0.12 0.35 -0.75 4.29 3.99 2z0pB1 GLU 76 HB2 -0.06 -0.07 0.09 -0.04 2.09 2.02 2z0pB1 GLU 76 HB3 -0.15 -0.03 -0.04 -0.04 1.99 1.74 2z0pB1 GLU 76 HG2 0.04 0.00 -0.06 -0.04 2.34 2.28 2z0pB1 GLU 76 HG3 0.08 0.21 0.13 -0.04 2.34 2.72 2z0pB1 ARG 77 H -0.14 0.38 -0.60 -0.55 8.46 7.54 2z0pB1 ARG 77 HA -0.05 0.15 0.68 -0.75 4.34 4.36 2z0pB1 ARG 77 HB2 -0.28 -0.07 -0.01 -0.04 1.90 1.51 2z0pB1 ARG 77 HB3 -0.16 0.02 0.15 -0.04 1.80 1.77 2z0pB1 ARG 77 HG2 -0.25 0.17 -0.21 -0.04 1.67 1.34 2z0pB1 ARG 77 HG3 -0.45 -0.16 -0.28 -0.04 1.67 0.75 2z0pB1 ARG 77 HD2 -1.43 0.06 -0.05 -0.04 3.22 1.76 2z0pB1 ARG 77 HD3 -1.20 -0.06 -0.13 -0.04 3.22 1.78 2z0pB1 GLN 78 H -0.08 0.53 -0.10 -0.55 8.47 8.28 2z0pB1 GLN 78 HA -0.06 0.10 0.66 -0.75 4.36 4.30 2z0pB1 GLN 78 HB2 -0.05 0.04 0.02 -0.04 2.15 2.12 2z0pB1 GLN 78 HB3 -0.04 -0.12 -0.05 -0.04 2.02 1.77 2z0pB1 GLN 78 HG2 -0.05 0.05 -0.22 -0.04 2.40 2.13 2z0pB1 GLN 78 HG3 -0.07 0.32 -0.85 -0.04 2.39 1.74 2z0pB1 GLN 78 HE21 -0.03 -0.07 -0.05 -0.04 6.97 6.78 2z0pB1 GLN 78 HE22 -0.03 -0.03 -0.07 -0.04 7.69 7.52 2z0pB1 ILE 79 H -0.06 0.13 0.04 -0.55 8.25 7.81 2z0pB1 ILE 79 HA -0.11 0.16 0.26 -0.75 4.18 3.74 2z0pB1 ILE 79 HB 0.00 -0.01 0.08 -0.04 1.89 1.93 2z0pB1 ILE 79 HG12 -0.22 0.04 -0.05 -0.04 1.49 1.22 2z0pB1 ILE 79 HG13 -0.06 0.03 0.07 -0.04 1.21 1.21 2z0pB1 ILE 79 HG23 0.10 -0.01 0.03 -0.04 0.93 1.01 2z0pB1 ILE 79 HD13 0.10 -0.00 0.02 -0.04 0.88 0.95 2z0pB1 GLU 88 HA -0.00 -0.01 0.23 -0.75 4.29 3.76 2z0pB1 GLU 88 HB2 -0.00 0.03 0.09 -0.04 2.09 2.16 2z0pB1 GLU 88 HB3 -0.00 -0.15 0.17 -0.04 1.99 1.96 2z0pB1 GLU 88 HG2 0.00 -0.03 -0.15 -0.04 2.34 2.12 2z0pB1 GLU 88 HG3 0.00 0.02 -0.01 -0.04 2.34 2.31 2z0pB1 MET 89 H -0.00 0.07 0.17 -0.55 8.47 8.17 2z0pB1 MET 89 HA 0.00 0.31 1.06 -0.75 4.52 5.14 2z0pB1 MET 89 HB2 0.01 0.08 0.02 -0.04 2.15 2.21 2z0pB1 MET 89 HB3 0.01 -0.10 0.10 -0.04 2.03 2.00 2z0pB1 MET 89 HG2 0.01 0.07 0.06 -0.04 2.63 2.73 2z0pB1 MET 89 HG3 0.01 -0.16 0.13 -0.04 2.56 2.50 2z0pB1 MET 89 HE3 0.01 0.01 0.05 -0.04 2.10 2.13 2z0pB1 GLU 90 H 0.00 0.21 0.17 -0.55 8.60 8.43 2z0pB1 GLU 90 HA -0.01 0.14 0.63 -0.75 4.29 4.30 2z0pB1 GLU 90 HB2 0.00 0.04 0.16 -0.04 2.09 2.26 2z0pB1 GLU 90 HB3 0.00 0.07 0.10 -0.04 1.99 2.12 2z0pB1 GLU 90 HG2 0.01 -0.08 0.08 -0.04 2.34 2.30 2z0pB1 GLU 90 HG3 0.01 0.04 -0.08 -0.04 2.34 2.27 2z0pB1 GLN 91 H 0.01 0.06 -0.25 -0.55 8.47 7.74 2z0pB1 GLN 91 HA 0.02 0.18 0.59 -0.75 4.36 4.40 2z0pB1 GLN 91 HB2 0.03 0.02 0.07 -0.04 2.15 2.22 2z0pB1 GLN 91 HB3 0.02 -0.06 0.07 -0.04 2.02 2.02 2z0pB1 GLN 91 HG2 0.05 0.04 -0.31 -0.04 2.40 2.14 2z0pB1 GLN 91 HG3 0.05 0.03 0.03 -0.04 2.39 2.46 2z0pB1 GLN 91 HE21 0.06 0.01 -0.01 -0.04 6.97 6.98 2z0pB1 GLN 91 HE22 0.07 0.02 -0.01 -0.04 7.69 7.73 2z0pB1 ILE 92 H 0.00 0.06 -0.08 -0.55 8.25 7.68 2z0pB1 ILE 92 HA -0.00 0.23 0.70 -0.75 4.18 4.35 2z0pB1 ILE 92 HB -0.01 0.03 0.12 -0.04 1.89 1.99 2z0pB1 ILE 92 HG12 0.01 0.07 -0.05 -0.04 1.49 1.48 2z0pB1 ILE 92 HG13 0.02 -0.14 -0.13 -0.04 1.21 0.92 2z0pB1 ILE 92 HG23 -0.02 0.02 -0.15 -0.04 0.93 0.75 2z0pB1 ILE 92 HD13 0.01 0.01 -0.00 -0.04 0.88 0.85 2z0pB1 SER 93 H -0.02 0.29 0.10 -0.55 8.46 8.28 2z0pB1 SER 93 HA -0.07 0.08 0.44 -0.75 4.49 4.19 2z0pB1 SER 93 HB2 -0.05 0.08 0.09 -0.04 3.95 4.03 2z0pB1 SER 93 HB3 -0.03 0.09 0.10 -0.04 3.93 4.05 2z0pB1 ILE 94 H -0.05 0.09 -0.58 -0.55 8.25 7.16 2z0pB1 ILE 94 HA -0.13 0.15 0.49 -0.75 4.18 3.94 2z0pB1 ILE 94 HB -0.02 0.16 0.13 -0.04 1.89 2.11 2z0pB1 ILE 94 HG12 -0.01 0.01 0.16 -0.04 1.49 1.61 2z0pB1 ILE 94 HG13 -0.01 -0.04 0.10 -0.04 1.21 1.22 2z0pB1 ILE 94 HG23 -0.01 0.00 -0.18 -0.04 0.93 0.70 2z0pB1 ILE 94 HD13 0.02 -0.02 0.06 -0.04 0.88 0.89 2z0pB1 ILE 95 H -0.08 0.28 -0.52 -0.55 8.25 7.37 2z0pB1 ILE 95 HA 0.06 0.25 0.86 -0.75 4.18 4.59 2z0pB1 ILE 95 HB 0.08 -0.06 0.14 -0.04 1.89 2.02 2z0pB1 ILE 95 HG12 -0.00 0.05 0.07 -0.04 1.49 1.56 2z0pB1 ILE 95 HG13 -0.01 0.06 -0.19 -0.04 1.21 1.03 2z0pB1 ILE 95 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.76 2z0pB1 ILE 95 HD13 0.00 -0.04 0.01 -0.04 0.88 0.81 2z0pB1 GLU 96 H -0.22 0.11 -0.24 -0.55 8.60 7.71 2z0pB1 GLU 96 HA 0.12 0.15 0.94 -0.75 4.29 4.75 2z0pB1 GLU 96 HB2 -0.06 0.00 0.10 -0.04 2.09 2.09 2z0pB1 GLU 96 HB3 -0.02 -0.03 -0.06 -0.04 1.99 1.84 2z0pB1 GLU 96 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 2z0pB1 GLU 96 HG3 -0.02 0.03 -0.21 -0.04 2.34 2.11 2z0pB1 ARG 97 H -0.29 0.42 0.22 -0.55 8.46 8.25 2z0pB1 ARG 97 HA -0.06 0.30 0.94 -0.75 4.34 4.77 2z0pB1 ARG 97 HB2 -0.11 -0.16 0.13 -0.04 1.90 1.72 2z0pB1 ARG 97 HB3 -0.13 0.00 0.13 -0.04 1.80 1.76 2z0pB1 ARG 97 HG2 -0.08 0.14 -0.05 -0.04 1.67 1.64 2z0pB1 ARG 97 HG3 -0.06 -0.04 -0.02 -0.04 1.67 1.51 2z0pB1 ARG 97 HD2 -0.05 0.03 0.05 -0.04 3.22 3.21 2z0pB1 ARG 97 HD3 -0.05 0.00 -0.00 -0.04 3.22 3.14 2z0pB1 PHE 98 H 0.13 0.78 0.22 -0.55 8.34 8.92 2z0pB1 PHE 98 HA 0.10 0.17 0.62 -0.75 4.62 4.75 2z0pB1 PHE 98 HB2 0.02 -0.03 0.03 -0.04 3.15 3.13 2z0pB1 PHE 98 HB3 0.21 -0.03 -0.31 -0.04 3.06 2.88 2z0pB1 PHE 98 HD2 0.12 0.11 -0.19 -0.04 7.28 7.27 2z0pB1 PHE 98 HE2 0.05 0.20 -0.30 -0.04 7.38 7.29 2z0pB1 PHE 98 HZ 0.03 -0.02 -0.30 -0.04 7.32 6.98 2z0pB1 PRO 99 HA 0.04 0.27 0.85 -0.51 4.44 5.09 2z0pB1 PRO 99 HB2 -0.45 -0.10 -0.15 -0.04 2.28 1.54 2z0pB1 PRO 99 HB3 -0.19 0.04 -0.81 -0.04 2.02 1.02 2z0pB1 PRO 99 HG2 -1.65 -0.07 -0.12 -0.04 2.03 0.15 2z0pB1 PRO 99 HG3 -0.34 0.07 -0.19 -0.04 2.03 1.53 2z0pB1 PRO 99 HD2 -0.06 0.18 0.13 -0.04 3.68 3.88 2z0pB1 PRO 99 HD3 -0.12 0.10 -0.43 -0.04 3.65 3.17 2z0pB1 TYR 100 H 0.08 0.49 -0.08 -0.55 8.29 8.23 2z0pB1 TYR 100 HA 0.10 0.24 0.86 -0.75 4.56 5.02 2z0pB1 TYR 100 HB2 0.09 -0.06 -0.03 -0.04 3.06 3.03 2z0pB1 TYR 100 HB3 0.06 -0.01 -0.04 -0.04 2.98 2.94 2z0pB1 TYR 100 HD2 0.07 0.07 -0.36 -0.04 7.15 6.89 2z0pB1 TYR 100 HE2 0.03 0.12 -0.01 -0.04 6.85 6.95 2z0pB1 PRO 101 HA -0.22 0.28 0.88 -0.51 4.44 4.87 2z0pB1 PRO 101 HB2 -0.53 -0.00 -0.13 -0.04 2.28 1.58 2z0pB1 PRO 101 HB3 -1.55 -0.01 -0.11 -0.04 2.02 0.32 2z0pB1 PRO 101 HG2 -0.07 0.11 0.02 -0.04 2.03 2.04 2z0pB1 PRO 101 HG3 0.19 -0.03 -0.04 -0.04 2.03 2.11 2z0pB1 PRO 101 HD2 0.12 0.06 0.30 -0.04 3.68 4.12 2z0pB1 PRO 101 HD3 0.16 0.47 0.10 -0.04 3.65 4.33 2z0pB1 PHE 102 H -0.33 0.73 0.43 -0.55 8.34 8.62 2z0pB1 PHE 102 HA -0.09 0.08 0.80 -0.75 4.62 4.65 2z0pB1 PHE 102 HB2 -0.07 0.14 0.03 -0.04 3.15 3.21 2z0pB1 PHE 102 HB3 -0.09 -0.04 -0.13 -0.04 3.06 2.77 2z0pB1 PHE 102 HD2 -0.18 0.07 -0.15 -0.04 7.28 6.97 2z0pB1 PHE 102 HE2 -0.63 -0.03 -0.23 -0.04 7.38 6.45 2z0pB1 PHE 102 HZ -1.02 -0.04 -0.19 -0.04 7.32 6.02 2z0pB1 GLN 103 H 0.14 0.81 0.30 -0.55 8.47 9.18 2z0pB1 GLN 103 HA -0.18 0.35 1.20 -0.75 4.36 4.98 2z0pB1 GLN 103 HB2 -0.16 -0.03 -0.14 -0.04 2.15 1.79 2z0pB1 GLN 103 HB3 0.14 -0.01 -0.25 -0.04 2.02 1.86 2z0pB1 GLN 103 HG2 0.12 0.17 -0.03 -0.04 2.40 2.62 2z0pB1 GLN 103 HG3 0.08 -0.12 -0.12 -0.04 2.39 2.19 2z0pB1 GLN 103 HE21 0.15 0.45 0.05 -0.04 6.97 7.58 2z0pB1 GLN 103 HE22 0.19 0.27 -0.17 -0.04 7.69 7.95 2z0pB1 VAL 104 H -0.15 0.71 0.26 -0.55 8.24 8.50 2z0pB1 VAL 104 HA 0.05 0.24 1.03 -0.75 4.13 4.69 2z0pB1 VAL 104 HB -0.05 -0.06 0.18 -0.04 2.12 2.15 2z0pB1 VAL 104 HG13 0.01 0.00 -0.13 -0.04 0.97 0.81 2z0pB1 VAL 104 HG23 0.04 -0.00 -0.17 -0.04 0.95 0.78 2z0pB1 VAL 105 H 0.05 0.63 0.22 -0.55 8.24 8.59 2z0pB1 VAL 105 HA 0.10 0.10 0.67 -0.75 4.13 4.25 2z0pB1 VAL 105 HB 0.06 -0.09 0.05 -0.04 2.12 2.10 2z0pB1 VAL 105 HG13 0.04 0.03 -0.07 -0.04 0.97 0.94 2z0pB1 VAL 105 HG23 0.05 0.02 -0.11 -0.04 0.95 0.87 2z0pB1 TYR 106 H 0.10 0.42 0.05 -0.55 8.29 8.31 2z0pB1 TYR 106 HA -0.00 0.15 0.48 -0.75 4.56 4.43 2z0pB1 TYR 106 HB2 0.01 -0.06 0.09 -0.04 3.06 3.05 2z0pB1 TYR 106 HB3 0.01 0.08 -0.22 -0.04 2.98 2.81 2z0pB1 TYR 106 HD2 -0.01 -0.08 -0.06 -0.04 7.15 6.96 2z0pB1 TYR 106 HE2 -0.02 -0.04 -0.07 -0.04 6.85 6.67 2z0pB1 ASP 107 H 0.09 0.14 0.13 -0.55 8.40 8.21 2z0pB1 ASP 107 HA -0.08 0.06 0.38 -0.75 4.63 4.24 2z0pB1 ASP 107 HB2 -0.13 -0.19 0.21 -0.04 2.71 2.57 2z0pB1 ASP 107 HB3 -0.06 0.01 0.09 -0.04 2.70 2.69 2z0pB1 GLU 108 H -0.52 0.03 -0.01 -0.55 8.60 7.56 2z0pB1 GLU 108 HA -0.28 0.03 0.43 -0.75 4.29 3.72 2z0pB1 GLU 108 HB2 -0.46 0.02 0.16 -0.04 2.09 1.76 2z0pB1 GLU 108 HB3 -0.20 0.02 0.11 -0.04 1.99 1.87 2z0pB1 GLU 108 HG2 -0.12 0.02 0.04 -0.04 2.34 2.24 2z0pB1 GLU 108 HG3 -0.15 -0.10 0.12 -0.04 2.34 2.17 2z0pB1 GLY 109 H -0.28 0.41 0.24 -0.55 8.43 8.25 2z0pB1 GLY 109 HA2 -0.23 0.07 0.25 -0.51 4.01 3.59 2z0pB1 GLY 109 HA3 -0.30 0.07 0.29 -0.51 4.01 3.55 2z0pB1 PRO 110 HA -0.04 0.12 0.64 -0.51 4.44 4.65 2z0pB1 PRO 110 HB2 -0.72 -0.01 -0.13 -0.04 2.28 1.38 2z0pB1 PRO 110 HB3 -0.18 -0.02 -0.11 -0.04 2.02 1.67 2z0pB1 PRO 110 HG2 0.22 0.03 0.02 -0.04 2.03 2.25 2z0pB1 PRO 110 HG3 0.06 0.04 -0.02 -0.04 2.03 2.08 2z0pB1 PRO 110 HD2 -0.19 0.10 0.20 -0.04 3.68 3.75 2z0pB1 PRO 110 HD3 -0.17 0.15 0.21 -0.04 3.65 3.79 2z0pB1 LEU 111 H -0.05 0.61 0.20 -0.55 8.37 8.59 2z0pB1 LEU 111 HA -0.08 0.14 0.71 -0.75 4.35 4.37 2z0pB1 LEU 111 HB2 0.06 0.02 0.02 -0.04 1.64 1.70 2z0pB1 LEU 111 HB3 -0.06 0.02 0.19 -0.04 1.64 1.74 2z0pB1 LEU 111 HG -0.14 -0.01 -0.39 -0.04 1.64 1.06 2z0pB1 LEU 111 HD13 -0.10 -0.00 -0.05 -0.04 0.93 0.74 2z0pB1 LEU 111 HD23 0.08 -0.02 -0.14 -0.04 0.89 0.76 2z0pB1 TYR 112 H 0.02 0.23 0.10 -0.55 8.29 8.09 2z0pB1 TYR 112 HA -0.15 0.28 0.94 -0.75 4.56 4.87 2z0pB1 TYR 112 HB2 0.19 -0.04 0.09 -0.04 3.06 3.26 2z0pB1 TYR 112 HB3 0.26 0.02 -0.08 -0.04 2.98 3.14 2z0pB1 TYR 112 HD2 0.06 0.07 -0.15 -0.04 7.15 7.09 2z0pB1 TYR 112 HE2 0.13 0.05 -0.14 -0.04 6.85 6.85 2z0pB1 VAL 113 H -0.54 0.83 0.33 -0.55 8.24 8.31 2z0pB1 VAL 113 HA -0.28 0.24 0.98 -0.75 4.13 4.31 2z0pB1 VAL 113 HB -2.36 -0.02 -0.02 -0.04 2.12 -0.32 2z0pB1 VAL 113 HG13 -1.28 -0.01 -0.24 -0.04 0.97 -0.61 2z0pB1 VAL 113 HG23 -0.60 0.00 -0.36 -0.04 0.95 -0.05 2z0pB1 PHE 114 H 0.10 0.79 0.26 -0.55 8.34 8.94 2z0pB1 PHE 114 HA 0.05 0.13 0.75 -0.75 4.62 4.80 2z0pB1 PHE 114 HB2 0.05 -0.08 0.12 -0.04 3.15 3.19 2z0pB1 PHE 114 HB3 0.17 0.19 -0.21 -0.04 3.06 3.17 2z0pB1 PHE 114 HD2 0.10 0.14 -0.24 -0.04 7.28 7.23 2z0pB1 PHE 114 HE2 0.23 -0.02 -0.15 -0.04 7.38 7.40 2z0pB1 PHE 114 HZ -0.10 -0.04 -0.12 -0.04 7.32 7.01 2z0pB1 SER 115 H 0.20 0.66 0.08 -0.55 8.46 8.85 2z0pB1 SER 115 HA 0.64 0.17 0.74 -0.75 4.49 5.28 2z0pB1 SER 115 HB2 0.00 -0.04 -0.00 -0.04 3.95 3.86 2z0pB1 SER 115 HB3 0.21 0.20 0.14 -0.04 3.93 4.44 2z0pB1 PRO 116 HA 0.01 0.31 0.78 -0.51 4.44 5.02 2z0pB1 PRO 116 HB2 -0.08 -0.10 0.16 -0.04 2.28 2.21 2z0pB1 PRO 116 HB3 -0.45 0.19 0.17 -0.04 2.02 1.90 2z0pB1 PRO 116 HG2 0.12 -0.18 0.18 -0.04 2.03 2.10 2z0pB1 PRO 116 HG3 0.06 0.19 0.23 -0.04 2.03 2.47 2z0pB1 PRO 116 HD2 0.46 -0.06 0.29 -0.04 3.68 4.33 2z0pB1 PRO 116 HD3 0.55 0.32 0.31 -0.04 3.65 4.79 2z0pB1 THR 117 H 0.23 0.11 0.01 -0.55 8.28 8.08 2z0pB1 THR 117 HA 0.13 0.34 0.99 -0.75 4.39 5.10 2z0pB1 THR 117 HB -0.01 -0.06 0.14 -0.04 4.32 4.36 2z0pB1 THR 117 HG23 0.06 0.06 -0.13 -0.04 1.22 1.17 2z0pB1 GLU 118 H -0.43 0.24 0.15 -0.55 8.60 8.01 2z0pB1 GLU 118 HA -0.27 0.17 0.45 -0.75 4.29 3.88 2z0pB1 GLU 118 HB2 -0.31 -0.03 0.12 -0.04 2.09 1.83 2z0pB1 GLU 118 HB3 -0.22 0.04 0.03 -0.04 1.99 1.79 2z0pB1 GLU 118 HG2 -0.52 0.07 0.01 -0.04 2.34 1.86 2z0pB1 GLU 118 HG3 -1.90 0.01 0.01 -0.04 2.34 0.43 2z0pB1 GLU 119 H -0.08 0.07 -0.13 -0.55 8.60 7.92 2z0pB1 GLU 119 HA -0.04 0.13 0.42 -0.75 4.29 4.05 2z0pB1 GLU 119 HB2 -0.03 0.03 0.10 -0.04 2.09 2.14 2z0pB1 GLU 119 HB3 0.01 -0.04 0.08 -0.04 1.99 2.00 2z0pB1 GLU 119 HG2 -0.02 0.01 0.02 -0.04 2.34 2.31 2z0pB1 GLU 119 HG3 -0.01 0.04 0.00 -0.04 2.34 2.32 2z0pB1 LEU 120 H 0.06 0.07 -0.16 -0.55 8.37 7.79 2z0pB1 LEU 120 HA 0.19 0.06 0.36 -0.75 4.35 4.21 2z0pB1 LEU 120 HB2 0.16 -0.02 0.12 -0.04 1.64 1.87 2z0pB1 LEU 120 HB3 0.24 0.07 0.11 -0.04 1.64 2.02 2z0pB1 LEU 120 HG 0.56 0.00 -0.12 -0.04 1.64 2.05 2z0pB1 LEU 120 HD13 0.30 0.00 0.02 -0.04 0.93 1.22 2z0pB1 LEU 120 HD23 0.20 0.01 0.06 -0.04 0.89 1.12 2z0pB1 ARG 121 H 0.07 0.42 -0.25 -0.55 8.46 8.14 2z0pB1 ARG 121 HA -0.21 0.01 0.32 -0.75 4.34 3.71 2z0pB1 ARG 121 HB2 0.01 0.08 0.06 -0.04 1.90 2.02 2z0pB1 ARG 121 HB3 -0.04 0.06 0.07 -0.04 1.80 1.84 2z0pB1 ARG 121 HG2 -0.15 -0.02 -0.35 -0.04 1.67 1.10 2z0pB1 ARG 121 HG3 -0.52 -0.07 -0.09 -0.04 1.67 0.96 2z0pB1 ARG 121 HD2 0.07 0.04 -0.29 -0.04 3.22 2.99 2z0pB1 ARG 121 HD3 0.14 0.23 -0.31 -0.04 3.22 3.24 2z0pB1 LYS 122 H -0.03 0.41 -0.33 -0.55 8.42 7.91 2z0pB1 LYS 122 HA -0.05 0.02 0.39 -0.75 4.32 3.92 2z0pB1 LYS 122 HB2 -0.05 0.18 0.21 -0.04 1.87 2.17 2z0pB1 LYS 122 HB3 -0.03 0.14 0.20 -0.04 1.79 2.06 2z0pB1 LYS 122 HG2 -0.07 -0.03 -0.07 -0.04 1.46 1.25 2z0pB1 LYS 122 HG3 -0.05 -0.02 0.04 -0.04 1.46 1.39 2z0pB1 LYS 122 HD2 -0.05 0.00 -0.01 -0.04 1.69 1.59 2z0pB1 LYS 122 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.56 2z0pB1 LYS 122 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.88 2z0pB1 LYS 122 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2z0pB1 ARG 123 H 0.04 0.46 -0.14 -0.55 8.46 8.27 2z0pB1 ARG 123 HA 0.01 0.02 0.40 -0.75 4.34 4.01 2z0pB1 ARG 123 HB2 0.08 0.11 0.12 -0.04 1.90 2.17 2z0pB1 ARG 123 HB3 -0.05 -0.04 0.00 -0.04 1.80 1.68 2z0pB1 ARG 123 HG2 -0.03 -0.03 0.00 -0.04 1.67 1.58 2z0pB1 ARG 123 HG3 -0.00 0.09 0.04 -0.04 1.67 1.76 2z0pB1 ARG 123 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 2z0pB1 ARG 123 HD3 0.05 -0.05 -0.12 -0.04 3.22 3.06 2z0pB1 TRP 124 H 0.24 0.55 -0.12 -0.55 7.97 8.09 2z0pB1 TRP 124 HA 0.00 -0.00 0.41 -0.75 4.62 4.28 2z0pB1 TRP 124 HB2 -0.39 0.08 0.06 -0.04 3.23 2.95 2z0pB1 TRP 124 HB3 -0.24 -0.00 -0.14 -0.04 3.23 2.81 2z0pB1 TRP 124 HD1 0.21 0.19 -0.07 -0.04 7.22 7.51 2z0pB1 TRP 124 HE1 0.16 -0.01 -0.18 -0.04 10.20 10.13 2z0pB1 TRP 124 HE3 0.22 0.02 -0.15 -0.04 7.59 7.64 2z0pB1 TRP 124 HZ2 0.14 -0.08 -0.38 -0.04 7.44 7.08 2z0pB1 TRP 124 HZ3 0.32 0.02 -0.25 -0.04 7.13 7.17 2z0pB1 TRP 124 HH2 0.31 0.03 -0.62 -0.04 7.19 6.87 2z0pB1 ILE 125 H -0.12 0.66 -0.15 -0.55 8.25 8.08 2z0pB1 ILE 125 HA -0.05 -0.00 0.30 -0.75 4.18 3.67 2z0pB1 ILE 125 HB -0.09 0.13 0.09 -0.04 1.89 1.98 2z0pB1 ILE 125 HG12 -0.14 -0.04 -0.15 -0.04 1.49 1.11 2z0pB1 ILE 125 HG13 -0.55 0.05 -0.03 -0.04 1.21 0.63 2z0pB1 ILE 125 HG23 -0.04 -0.01 -0.18 -0.04 0.93 0.67 2z0pB1 ILE 125 HD13 -0.09 -0.02 -0.20 -0.04 0.88 0.53 2z0pB1 HIS 126 H 0.05 0.45 -0.30 -0.55 8.41 8.06 2z0pB1 HIS 126 HA -0.06 0.05 0.43 -0.75 4.63 4.30 2z0pB1 HIS 126 HB2 -0.06 0.12 0.10 -0.04 3.26 3.38 2z0pB1 HIS 126 HB3 -0.07 0.01 0.14 -0.04 3.20 3.23 2z0pB1 HIS 126 HD2 -0.05 0.01 -0.01 -0.04 6.97 6.88 2z0pB1 HIS 126 HE1 -0.04 -0.02 -0.05 -0.04 7.75 7.60 2z0pB1 GLN 127 H -0.04 0.70 0.02 -0.55 8.47 8.60 2z0pB1 GLN 127 HA -0.15 -0.01 0.38 -0.75 4.36 3.83 2z0pB1 GLN 127 HB2 -0.25 0.10 0.11 -0.04 2.15 2.07 2z0pB1 GLN 127 HB3 -0.19 -0.07 -0.05 -0.04 2.02 1.66 2z0pB1 GLN 127 HG2 -0.08 0.04 0.06 -0.04 2.40 2.38 2z0pB1 GLN 127 HG3 -0.22 -0.01 -0.05 -0.04 2.39 2.06 2z0pB1 GLN 127 HE21 -0.05 -0.02 -0.02 -0.04 6.97 6.85 2z0pB1 GLN 127 HE22 -0.06 0.02 -0.02 -0.04 7.69 7.58 2z0pB1 LEU 128 H -0.04 0.73 -0.24 -0.55 8.37 8.28 2z0pB1 LEU 128 HA -0.00 -0.02 0.37 -0.75 4.35 3.94 2z0pB1 LEU 128 HB2 0.06 0.13 0.07 -0.04 1.64 1.86 2z0pB1 LEU 128 HB3 0.07 -0.03 -0.10 -0.04 1.64 1.54 2z0pB1 LEU 128 HG 0.24 0.02 -0.05 -0.04 1.64 1.81 2z0pB1 LEU 128 HD13 0.37 -0.02 -0.19 -0.04 0.93 1.05 2z0pB1 LEU 128 HD23 0.18 -0.02 -0.07 -0.04 0.89 0.94 2z0pB1 LYS 129 H -0.09 0.55 -0.22 -0.55 8.42 8.10 2z0pB1 LYS 129 HA -0.08 0.02 0.37 -0.75 4.32 3.87 2z0pB1 LYS 129 HB2 -0.17 0.16 0.17 -0.04 1.87 1.99 2z0pB1 LYS 129 HB3 -0.13 -0.07 0.02 -0.04 1.79 1.57 2z0pB1 LYS 129 HG2 -0.07 -0.06 0.05 -0.04 1.46 1.34 2z0pB1 LYS 129 HG3 -0.06 0.16 0.11 -0.04 1.46 1.63 2z0pB1 LYS 129 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.55 2z0pB1 LYS 129 HD3 -0.08 -0.05 0.02 -0.04 1.68 1.53 2z0pB1 LYS 129 HE2 -0.08 0.01 0.08 -0.04 2.99 2.95 2z0pB1 LYS 129 HE3 -0.06 0.04 0.05 -0.04 2.99 2.98 2z0pB1 ASN 130 H -0.19 0.36 -0.35 -0.55 8.53 7.80 2z0pB1 ASN 130 HA -0.19 0.04 0.51 -0.75 4.76 4.36 2z0pB1 ASN 130 HB2 -0.16 0.14 0.18 -0.04 2.88 3.00 2z0pB1 ASN 130 HB3 -0.10 -0.07 -0.02 -0.04 2.79 2.56 2z0pB1 ASN 130 HD21 -0.12 -0.04 -0.03 -0.04 7.03 6.80 2z0pB1 ASN 130 HD22 -0.09 -0.03 -0.02 -0.04 7.74 7.57 2z0pB1 VAL 131 H -0.09 0.52 -0.02 -0.55 8.24 8.11 2z0pB1 VAL 131 HA -0.03 0.00 0.39 -0.75 4.13 3.74 2z0pB1 VAL 131 HB -0.03 0.01 0.09 -0.04 2.12 2.14 2z0pB1 VAL 131 HG13 -0.06 0.02 -0.01 -0.04 0.97 0.87 2z0pB1 VAL 131 HG23 -0.02 0.03 0.02 -0.04 0.95 0.94 2z0pB1 ILE 132 H -0.08 0.36 -0.42 -0.55 8.25 7.56 2z0pB1 ILE 132 HA -0.03 0.13 0.70 -0.75 4.18 4.23 2z0pB1 ILE 132 HB -0.03 0.03 0.03 -0.04 1.89 1.88 2z0pB1 ILE 132 HG12 -0.07 0.13 0.05 -0.04 1.49 1.56 2z0pB1 ILE 132 HG13 -0.09 0.06 -0.31 -0.04 1.21 0.83 2z0pB1 ILE 132 HG23 -0.00 0.03 -0.08 -0.04 0.93 0.84 2z0pB1 ILE 132 HD13 -0.03 -0.03 -0.25 -0.04 0.88 0.53 2z0pB1 ARG 133 H -0.22 0.35 -0.38 -0.55 8.46 7.65 2z0pB1 ARG 133 HA -0.28 0.04 0.36 -0.75 4.34 3.71 2z0pB1 ARG 133 HB2 -1.31 -0.09 0.10 -0.04 1.90 0.56 2z0pB1 ARG 133 HB3 -1.01 -0.08 -0.01 -0.04 1.80 0.66 2z0pB1 ARG 133 HG2 -0.28 0.39 0.38 -0.04 1.67 2.12 2z0pB1 ARG 133 HG3 -0.34 -0.15 0.12 -0.04 1.67 1.26 2z0pB1 ARG 133 HD2 -0.23 -0.11 0.05 -0.04 3.22 2.88 2z0pB1 ARG 133 HD3 -0.23 0.05 0.11 -0.04 3.22 3.11 2z0pB1 TYR 134 H -0.39 0.12 -0.26 -0.55 8.29 7.21 2z0pB1 TYR 134 HA -0.01 0.18 0.71 -0.75 4.56 4.68 2z0pB1 TYR 134 HB2 -0.01 -0.01 0.04 -0.04 3.06 3.05 2z0pB1 TYR 134 HB3 -0.01 -0.04 0.15 -0.04 2.98 3.04 2z0pB1 TYR 134 HD2 -0.02 0.05 -0.02 -0.04 7.15 7.12 2z0pB1 TYR 134 HE2 -0.02 -0.00 -0.01 -0.04 6.85 6.77 2z0pB1 ASN 135 H -0.03 0.67 -0.34 -0.55 8.53 8.27 2z0pB1 ASN 135 HA 0.04 -0.03 0.48 -0.75 4.76 4.50 2z0pB1 ASN 135 HB2 -0.01 0.19 0.10 -0.04 2.88 3.12 2z0pB1 ASN 135 HB3 0.01 -0.17 0.08 -0.04 2.79 2.67 2z0pB1 ASN 135 HD21 0.01 0.13 0.09 -0.04 7.03 7.22 2z0pB1 ASN 135 HD22 0.00 0.23 0.10 -0.04 7.74 8.04 2z0pB1 SER 136 H 0.03 0.10 0.20 -0.55 8.46 8.24 2z0pB1 SER 136 HA 0.02 0.21 0.68 -0.75 4.49 4.64 2z0pB1 SER 136 HB2 0.02 -0.03 0.17 -0.04 3.95 4.07 2z0pB1 SER 136 HB3 0.02 -0.02 0.04 -0.04 3.93 3.93 2z0pB1 ASP 137 H 0.02 0.11 0.02 -0.55 8.40 8.00 2z0pB1 ASP 137 HA 0.01 0.26 0.83 -0.75 4.63 4.97 2z0pB1 ASP 137 HB2 0.01 -0.01 0.20 -0.04 2.71 2.87 2z0pB1 ASP 137 HB3 0.01 -0.01 0.02 -0.04 2.70 2.68 2z0pB1 LEU 138 H -0.00 0.23 -0.42 -0.55 8.37 7.63 2z0pB1 LEU 138 HA -0.01 0.19 0.55 -0.75 4.35 4.33 2z0pB1 LEU 138 HB2 -0.03 -0.04 0.13 -0.04 1.64 1.66 2z0pB1 LEU 138 HB3 -0.04 0.06 0.07 -0.04 1.64 1.68 2z0pB1 LEU 138 HG -0.03 -0.09 -0.10 -0.04 1.64 1.39 2z0pB1 LEU 138 HD13 -0.08 0.03 -0.00 -0.04 0.93 0.84 2z0pB1 LEU 138 HD23 -0.03 -0.00 -0.09 -0.04 0.89 0.73 2z0pB1 VAL 139 H -0.00 0.19 0.38 -0.55 8.24 8.26 2z0pB1 VAL 139 HA -0.01 -0.01 0.36 -0.75 4.13 3.72 2z0pB1 VAL 139 HB -0.01 -0.20 0.18 -0.04 2.12 2.05 2z0pB1 VAL 139 HG13 0.00 0.04 0.09 -0.04 0.97 1.06 2z0pB1 VAL 139 HG23 0.00 0.02 -0.04 -0.04 0.95 0.90 2z0pB1 GLN 140 H -0.01 0.06 0.15 -0.55 8.47 8.12 2z0pB1 GLN 140 HA -0.04 0.29 0.87 -0.75 4.36 4.73 2z0pB1 GLN 140 HB2 -0.01 -0.07 0.10 -0.04 2.15 2.13 2z0pB1 GLN 140 HB3 -0.02 -0.03 0.23 -0.04 2.02 2.16 2z0pB1 GLN 140 HG2 -0.02 -0.04 0.01 -0.04 2.40 2.31 2z0pB1 GLN 140 HG3 -0.03 0.21 -0.16 -0.04 2.39 2.37 2z0pB1 GLN 140 HE21 -0.01 -0.10 -0.04 -0.04 6.97 6.78 2z0pB1 GLN 140 HE22 -0.02 0.64 -0.02 -0.04 7.69 8.24 2z0pB1 LYS 141 H -0.00 0.19 -0.02 -0.55 8.42 8.03 2z0pB1 LYS 141 HA 0.07 0.38 0.86 -0.75 4.32 4.88 2z0pB1 LYS 141 HB2 -0.03 -0.12 0.04 -0.04 1.87 1.72 2z0pB1 LYS 141 HB3 -0.06 0.04 -0.09 -0.04 1.79 1.64 2z0pB1 LYS 141 HG2 -0.00 0.05 -0.21 -0.04 1.46 1.25 2z0pB1 LYS 141 HG3 -0.00 -0.09 -0.42 -0.04 1.46 0.91 2z0pB1 LYS 141 HD2 -0.01 -0.07 -0.07 -0.04 1.69 1.50 2z0pB1 LYS 141 HD3 -0.02 0.14 -0.11 -0.04 1.68 1.65 2z0pB1 LYS 141 HE2 -0.00 0.01 -0.11 -0.04 2.99 2.85 2z0pB1 LYS 141 HE3 -0.00 -0.02 -0.08 -0.04 2.99 2.85 2z0pB1 TYR 142 H 0.13 0.61 0.22 -0.55 8.29 8.70 2z0pB1 TYR 142 HA -0.24 0.11 0.55 -0.75 4.56 4.23 2z0pB1 TYR 142 HB2 -0.07 0.01 -0.02 -0.04 3.06 2.94 2z0pB1 TYR 142 HB3 -0.07 0.09 -0.45 -0.04 2.98 2.51 2z0pB1 TYR 142 HD2 -0.05 0.06 -0.26 -0.04 7.15 6.87 2z0pB1 TYR 142 HE2 -0.02 0.18 -0.17 -0.04 6.85 6.79 2z0pB1 HIS 143 H -0.17 0.27 0.10 -0.55 8.41 8.06 2z0pB1 HIS 143 HA -0.41 0.03 0.85 -0.75 4.63 4.35 2z0pB1 HIS 143 HB2 -0.39 0.09 0.15 -0.04 3.26 3.08 2z0pB1 HIS 143 HB3 -0.53 -0.00 0.10 -0.04 3.20 2.73 2z0pB1 HIS 143 HD2 -0.40 0.06 -0.05 -0.04 6.97 6.54 2z0pB1 HIS 143 HE1 -0.10 0.05 -0.13 -0.04 7.75 7.54 2z0pB1 PRO 144 HA -0.20 0.22 0.52 -0.51 4.44 4.47 2z0pB1 PRO 144 HB2 -0.12 0.01 0.01 -0.04 2.28 2.14 2z0pB1 PRO 144 HB3 -0.10 0.04 0.08 -0.04 2.02 2.00 2z0pB1 PRO 144 HG2 -0.23 0.05 0.03 -0.04 2.03 1.84 2z0pB1 PRO 144 HG3 -0.86 0.09 -0.08 -0.04 2.03 1.14 2z0pB1 PRO 144 HD2 -0.20 0.03 0.21 -0.04 3.68 3.68 2z0pB1 PRO 144 HD3 -0.48 0.23 0.31 -0.04 3.65 3.67 2z0pB1 CYS 145 H -0.06 0.01 -0.24 -0.55 8.50 7.66 2z0pB1 CYS 145 HA -0.12 0.25 1.05 -0.75 4.58 5.01 2z0pB1 CYS 145 HB2 0.06 -0.44 0.16 -0.04 2.97 2.71 2z0pB1 CYS 145 HB3 0.07 0.09 0.08 -0.04 2.97 3.17 2z0pB1 PHE 146 H -0.03 0.18 0.06 -0.55 8.34 8.00 2z0pB1 PHE 146 HA -0.22 0.09 0.25 -0.75 4.62 3.99 2z0pB1 PHE 146 HB2 -0.05 -0.04 -0.06 -0.04 3.15 2.96 2z0pB1 PHE 146 HB3 -0.15 0.04 -0.08 -0.04 3.06 2.83 2z0pB1 PHE 146 HD2 -0.73 -0.00 -0.06 -0.04 7.28 6.44 2z0pB1 PHE 146 HE2 -0.09 -0.03 -0.11 -0.04 7.38 7.10 2z0pB1 PHE 146 HZ -0.10 0.02 -0.13 -0.04 7.32 7.06 2z0pB1 TRP 147 H 0.43 0.22 0.05 -0.55 7.97 8.11 2z0pB1 TRP 147 HA -0.14 0.14 0.67 -0.75 4.62 4.53 2z0pB1 TRP 147 HB2 -0.13 0.03 -0.04 -0.04 3.23 3.04 2z0pB1 TRP 147 HB3 0.14 -0.00 0.14 -0.04 3.23 3.46 2z0pB1 TRP 147 HD1 -1.81 0.01 -0.31 -0.04 7.22 5.07 2z0pB1 TRP 147 HE1 -0.30 0.02 -0.59 -0.04 10.20 9.29 2z0pB1 TRP 147 HE3 -0.00 0.02 -0.03 -0.04 7.59 7.54 2z0pB1 TRP 147 HZ2 -0.09 0.06 -0.13 -0.04 7.44 7.24 2z0pB1 TRP 147 HZ3 -0.03 0.02 -0.04 -0.04 7.13 7.03 2z0pB1 TRP 147 HH2 -0.05 0.01 -0.02 -0.04 7.19 7.09 2z0pB1 ILE 148 H -0.31 0.51 0.08 -0.55 8.25 7.97 2z0pB1 ILE 148 HA -0.26 0.13 0.97 -0.75 4.18 4.27 2z0pB1 ILE 148 HB -0.13 0.05 -0.03 -0.04 1.89 1.73 2z0pB1 ILE 148 HG12 -0.05 0.09 -0.21 -0.04 1.49 1.28 2z0pB1 ILE 148 HG13 0.04 -0.09 -0.48 -0.04 1.21 0.64 2z0pB1 ILE 148 HG23 -0.12 -0.00 -0.10 -0.04 0.93 0.66 2z0pB1 ILE 148 HD13 -0.06 -0.00 -0.08 -0.04 0.88 0.69 2z0pB1 ASP 149 H -0.38 0.12 0.10 -0.55 8.40 7.69 2z0pB1 ASP 149 HA -0.29 -0.01 0.37 -0.75 4.63 3.95 2z0pB1 ASP 149 HB2 -0.23 0.22 0.13 -0.04 2.71 2.79 2z0pB1 ASP 149 HB3 -0.18 -0.01 0.11 -0.04 2.70 2.58 2z0pB1 GLY 150 H -0.80 0.08 -0.02 -0.55 8.43 7.14 2z0pB1 GLY 150 HA2 -0.20 -0.01 0.26 -0.51 4.01 3.55 2z0pB1 GLY 150 HA3 -0.20 0.01 0.29 -0.51 4.01 3.60 2z0pB1 GLN 151 H -1.08 0.23 -0.94 -0.55 8.47 6.14 2z0pB1 GLN 151 HA -0.33 0.05 0.55 -0.75 4.36 3.87 2z0pB1 GLN 151 HB2 -0.12 0.12 -0.08 -0.04 2.15 2.03 2z0pB1 GLN 151 HB3 -0.17 -0.05 -0.26 -0.04 2.02 1.49 2z0pB1 GLN 151 HG2 -0.26 0.16 -0.01 -0.04 2.40 2.25 2z0pB1 GLN 151 HG3 -0.22 0.14 -0.31 -0.04 2.39 1.96 2z0pB1 GLN 151 HE21 -0.04 -0.17 0.02 -0.04 6.97 6.74 2z0pB1 GLN 151 HE22 -0.06 0.44 0.07 -0.04 7.69 8.09 2z0pB1 TYR 152 H -0.06 0.41 0.06 -0.55 8.29 8.15 2z0pB1 TYR 152 HA -0.05 0.12 0.72 -0.75 4.56 4.60 2z0pB1 TYR 152 HB2 -0.12 -0.06 -0.02 -0.04 3.06 2.81 2z0pB1 TYR 152 HB3 -0.08 -0.25 0.14 -0.04 2.98 2.74 2z0pB1 TYR 152 HD2 -0.08 0.10 -0.13 -0.04 7.15 7.01 2z0pB1 TYR 152 HE2 0.12 0.06 -0.08 -0.04 6.85 6.91 2z0pB1 LEU 153 H 0.18 0.07 0.20 -0.55 8.37 8.27 2z0pB1 LEU 153 HA 0.02 0.22 0.82 -0.75 4.35 4.65 2z0pB1 LEU 153 HB2 0.07 -0.09 0.03 -0.04 1.64 1.61 2z0pB1 LEU 153 HB3 0.03 -0.01 -0.00 -0.04 1.64 1.62 2z0pB1 LEU 153 HG 0.07 0.08 -0.15 -0.04 1.64 1.59 2z0pB1 LEU 153 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 2z0pB1 LEU 153 HD23 -0.04 0.05 -0.20 -0.04 0.89 0.66 2z0pB1 CYS 154 H 0.07 -0.04 0.16 -0.55 8.50 8.14 2z0pB1 CYS 154 HA 0.00 0.06 0.40 -0.75 4.58 4.29 2z0pB1 CYS 154 HB2 -0.04 0.06 0.06 -0.04 2.97 3.00 2z0pB1 CYS 154 HB3 -0.05 -0.06 0.17 -0.04 2.97 2.99 2z0pB1 CYS 155 H 0.06 0.04 -0.10 -0.55 8.50 7.96 2z0pB1 CYS 155 HA 0.04 0.20 0.64 -0.75 4.58 4.70 2z0pB1 CYS 155 HB2 0.07 -0.02 0.11 -0.04 2.97 3.09 2z0pB1 CYS 155 HB3 0.07 0.05 -0.01 -0.04 2.97 3.03 2z0pB1 SER 156 H 0.05 0.11 0.05 -0.55 8.46 8.12 2z0pB1 SER 156 HA 0.02 0.51 0.89 -0.75 4.49 5.16 2z0pB1 SER 156 HB2 0.02 -0.07 0.05 -0.04 3.95 3.90 2z0pB1 SER 156 HB3 -0.00 0.04 0.14 -0.04 3.93 4.06 2z0pB1 GLN 157 H 0.11 -0.02 -0.26 -0.55 8.47 7.77 2z0pB1 GLN 157 HA 0.08 0.05 0.39 -0.75 4.36 4.12 2z0pB1 GLN 157 HB2 0.24 0.05 0.01 -0.04 2.15 2.41 2z0pB1 GLN 157 HB3 0.17 -0.09 0.08 -0.04 2.02 2.14 2z0pB1 GLN 157 HG2 0.09 0.01 0.02 -0.04 2.40 2.49 2z0pB1 GLN 157 HG3 0.12 -0.09 0.02 -0.04 2.39 2.40 2z0pB1 GLN 157 HE21 0.12 0.15 -0.14 -0.04 6.97 7.05 2z0pB1 GLN 157 HE22 0.14 -0.10 -0.07 -0.04 7.69 7.62 2z0pB1 THR 158 H 0.08 0.06 0.18 -0.55 8.28 8.05 2z0pB1 THR 158 HA 0.05 0.34 1.06 -0.75 4.39 5.09 2z0pB1 THR 158 HB 0.05 0.10 0.29 -0.04 4.32 4.72 2z0pB1 THR 158 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.18 2z0pB1 ALA 159 H 0.16 0.04 -0.11 -0.55 8.40 7.95 2z0pB1 ALA 159 HA 0.10 0.18 0.84 -0.75 4.34 4.70 2z0pB1 ALA 159 HB3 0.10 -0.00 0.00 -0.04 1.41 1.47 2z0pB1 LYS 160 H -0.01 0.19 0.11 -0.55 8.42 8.16 2z0pB1 LYS 160 HA -0.51 0.11 0.32 -0.75 4.32 3.49 2z0pB1 LYS 160 HB2 -0.29 0.02 0.13 -0.04 1.87 1.69 2z0pB1 LYS 160 HB3 -0.23 -0.02 0.07 -0.04 1.79 1.57 2z0pB1 LYS 160 HG2 -0.54 0.06 -0.01 -0.04 1.46 0.94 2z0pB1 LYS 160 HG3 -0.51 -0.03 0.03 -0.04 1.46 0.91 2z0pB1 LYS 160 HD2 -1.95 -0.01 0.01 -0.04 1.69 -0.30 2z0pB1 LYS 160 HD3 -1.86 -0.04 -0.05 -0.04 1.68 -0.31 2z0pB1 LYS 160 HE2 -0.91 0.08 0.01 -0.04 2.99 2.12 2z0pB1 LYS 160 HE3 -3.04 -0.03 -0.05 -0.04 2.99 -0.16 2z0pB1 ASN 161 H -0.02 0.01 -0.18 -0.55 8.53 7.80 2z0pB1 ASN 161 HA 0.03 0.26 0.72 -0.75 4.76 5.02 2z0pB1 ASN 161 HB2 -0.02 0.08 0.18 -0.04 2.88 3.07 2z0pB1 ASN 161 HB3 -0.07 0.01 0.11 -0.04 2.79 2.80 2z0pB1 ASN 161 HD21 0.01 -0.04 0.00 -0.04 7.03 6.95 2z0pB1 ASN 161 HD22 -0.00 0.05 0.06 -0.04 7.74 7.81 2z0pB1 ALA 162 H 0.23 0.47 -0.72 -0.55 8.40 7.84 2z0pB1 ALA 162 HA 0.13 -0.02 0.45 -0.75 4.34 4.14 2z0pB1 ALA 162 HB3 0.27 -0.03 0.03 -0.04 1.41 1.64 2z0pB1 MET 163 H 0.09 0.02 0.12 -0.55 8.47 8.15 2z0pB1 MET 163 HA 0.00 0.04 0.31 -0.75 4.52 4.12 2z0pB1 MET 163 HB2 0.02 -0.01 0.11 -0.04 2.15 2.23 2z0pB1 MET 163 HB3 0.03 -0.05 0.05 -0.04 2.03 2.02 2z0pB1 MET 163 HG2 -0.03 0.30 -0.23 -0.04 2.63 2.63 2z0pB1 MET 163 HG3 -0.02 -0.09 0.03 -0.04 2.56 2.44 2z0pB1 MET 163 HE3 0.01 -0.00 0.01 -0.04 2.10 2.07 2z0pB1 GLY 164 H -0.15 0.08 -0.02 -0.55 8.43 7.79 2z0pB1 GLY 164 HA2 -1.45 0.04 0.12 -0.51 4.01 2.21 2z0pB1 GLY 164 HA3 -0.38 -0.04 -0.07 -0.51 4.01 3.01 2z0pB1 CYS 165 H -0.43 0.13 0.00 -0.55 8.50 7.66 2z0pB1 CYS 165 HA -0.04 0.18 0.69 -0.75 4.58 4.65 2z0pB1 CYS 165 HB2 0.01 0.02 0.09 -0.04 2.97 3.05 2z0pB1 CYS 165 HB3 0.09 -0.04 0.02 -0.04 2.97 3.00 2z0pB1 GLN 166 H -0.18 0.27 0.03 -0.55 8.47 8.05 2z0pB1 GLN 166 HA -0.02 0.15 0.87 -0.75 4.36 4.60 2z0pB1 GLN 166 HB2 -0.23 -0.03 0.02 -0.04 2.15 1.87 2z0pB1 GLN 166 HB3 0.02 0.16 -0.03 -0.04 2.02 2.13 2z0pB1 GLN 166 HG2 -0.05 0.08 -0.10 -0.04 2.40 2.29 2z0pB1 GLN 166 HG3 -0.05 -0.03 -0.00 -0.04 2.39 2.27 2z0pB1 GLN 166 HE21 0.01 -0.03 0.04 -0.04 6.97 6.95 2z0pB1 GLN 166 HE22 0.00 -0.01 0.03 -0.04 7.69 7.67 2z0pB1 ILE 167 H 0.04 0.08 0.14 -0.55 8.25 7.96 2z0pB1 ILE 167 HA 0.05 0.18 0.61 -0.75 4.18 4.27 2z0pB1 ILE 167 HB 0.02 -0.04 0.11 -0.04 1.89 1.93 2z0pB1 ILE 167 HG12 0.01 0.24 -0.05 -0.04 1.49 1.65 2z0pB1 ILE 167 HG13 0.01 0.06 0.18 -0.04 1.21 1.42 2z0pB1 ILE 167 HG23 0.03 -0.02 -0.05 -0.04 0.93 0.84 2z0pB1 ILE 167 HD13 0.00 -0.03 0.02 -0.04 0.88 0.83 2z0pB1 LEU 168 H 0.01 0.46 0.25 -0.55 8.37 8.55 2z0pB1 LEU 168 HA -0.12 0.04 0.62 -0.75 4.35 4.13 2z0pB1 LEU 168 HB2 -0.09 -0.07 -0.30 -0.04 1.64 1.14 2z0pB1 LEU 168 HB3 -0.08 0.06 0.00 -0.04 1.64 1.59 2z0pB1 LEU 168 HG -0.19 0.13 -0.14 -0.04 1.64 1.39 2z0pB1 LEU 168 HD13 -0.66 -0.03 -0.13 -0.04 0.93 0.06 2z0pB1 LEU 168 HD23 -0.13 0.01 -0.08 -0.04 0.89 0.65 2z0pB1 GLU 169 H -0.12 0.10 0.10 -0.55 8.60 8.13 2z0pB1 GLU 169 HA -0.02 0.01 0.51 -0.75 4.29 4.03 2z0pB1 GLU 169 HB2 -0.06 0.00 0.15 -0.04 2.09 2.14 2z0pB1 GLU 169 HB3 -0.03 -0.02 -0.01 -0.04 1.99 1.89 2z0pB1 GLU 169 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2z0pB1 GLU 169 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 2z0pB1 ASN 170 H -0.03 0.06 0.11 -0.55 8.53 8.12 2z0pB1 ASN 170 HA -0.03 0.01 0.19 -0.75 4.76 4.19 2z0pB1 ASN 170 HB2 -0.04 0.26 0.25 -0.04 2.88 3.31 2z0pB1 ASN 170 HB3 -0.03 -0.02 0.06 -0.04 2.79 2.76 2z0pB1 ASN 170 HD21 -0.02 -0.05 -0.15 -0.04 7.03 6.76 2z0pB1 ASN 170 HD22 -0.04 0.21 -0.20 -0.04 7.74 7.67