============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. HIS 18 0.900 49.326 12.838 54.743 -99.200 -91.000 TRP 19 1.040 41.369 11.458 56.781 -99.200 -91.000 TRP6 19 1.020 40.850 10.855 59.016 -99.200 -91.000 PHE 39 1.000 52.546 0.964 68.466 -99.200 -91.000 PHE 47 1.000 36.824 2.800 75.566 -99.200 -91.000 PHE 52 1.000 42.807 6.293 82.986 -99.200 -91.000 TRP 53 1.040 32.296 5.162 84.825 -99.200 -91.000 TRP6 53 1.020 31.446 7.369 84.754 -99.200 -91.000 TYR 59 0.840 40.253 6.155 94.611 -99.200 -91.000 TYR 66 0.840 40.018 10.063 87.787 -99.200 -91.000 PHE 72 1.000 43.001 5.996 88.589 -99.200 -91.000 TRP 73 1.040 47.736 7.485 89.096 -99.200 -91.000 TRP6 73 1.020 47.294 7.196 86.786 -99.200 -91.000 TRP 80 1.040 40.650 -1.438 88.922 -99.200 -91.000 TRP6 80 1.020 40.048 0.724 89.678 -99.200 -91.000 PHE 83 1.000 36.832 -5.391 84.837 -99.200 -91.000 HIS 97 0.900 55.610 -0.564 63.160 -99.200 -91.000 TYR 105 0.840 61.873 0.312 72.963 -99.200 -91.000 PHE 106 1.000 53.175 -1.538 73.789 -99.200 -91.000 PHE 126 1.000 47.309 -4.842 71.546 -99.200 -91.000 HIS 127 0.900 47.522 -12.962 70.670 -99.200 -91.000 PHE 138 1.000 54.472 2.960 84.265 -99.200 -91.000 TRP 151 1.040 61.716 7.380 79.240 -99.200 -91.000 TRP6 151 1.020 63.364 5.734 79.651 -99.200 -91.000 PHE 160 1.000 54.876 8.188 71.300 -99.200 -91.000 TYR 161 0.840 52.379 3.961 64.962 -99.200 -91.000 TYR 189 0.840 42.428 12.991 78.137 -99.200 -91.000 PHE 198 1.000 49.982 19.891 67.166 -99.200 -91.000 TYR 208 0.840 36.599 0.008 64.292 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z88A1 THR 7 HA 0.00 -0.00 0.02 -0.75 4.39 3.66 1z88A1 THR 7 HB 0.00 0.01 0.09 -0.04 4.32 4.38 1z88A1 THR 7 HG23 0.00 0.00 0.02 -0.04 1.22 1.20 1z88A1 LEU 8 H 0.00 0.20 0.07 -0.55 8.37 8.09 1z88A1 LEU 8 HA 0.00 0.09 0.55 -0.75 4.35 4.24 1z88A1 LEU 8 HB2 0.00 0.01 0.10 -0.04 1.64 1.71 1z88A1 LEU 8 HB3 0.00 -0.03 0.07 -0.04 1.64 1.64 1z88A1 LEU 8 HG -0.00 -0.01 -0.06 -0.04 1.64 1.53 1z88A1 LEU 8 HD13 0.00 0.01 0.08 -0.04 0.93 0.97 1z88A1 LEU 8 HD23 0.00 -0.01 0.00 -0.04 0.89 0.85 1z88A1 ASN 9 H 0.00 0.11 -0.17 -0.55 8.53 7.92 1z88A1 ASN 9 HA 0.00 0.18 0.77 -0.75 4.76 4.96 1z88A1 ASN 9 HB2 0.00 -0.00 0.15 -0.04 2.88 2.99 1z88A1 ASN 9 HB3 -0.00 -0.02 0.06 -0.04 2.79 2.79 1z88A1 ASN 9 HD21 -0.00 0.02 -0.07 -0.04 7.03 6.93 1z88A1 ASN 9 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.67 1z88A1 PRO 10 HA 0.00 0.07 0.48 -0.51 4.44 4.48 1z88A1 PRO 10 HB2 0.00 0.07 0.00 -0.04 2.28 2.31 1z88A1 PRO 10 HB3 0.00 0.03 0.04 -0.04 2.02 2.05 1z88A1 PRO 10 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1z88A1 PRO 10 HG3 0.00 0.04 0.02 -0.04 2.03 2.06 1z88A1 PRO 10 HD2 0.00 0.09 0.08 -0.04 3.68 3.81 1z88A1 PRO 10 HD3 0.00 0.30 -0.33 -0.04 3.65 3.58 1z88A1 GLY 11 H 0.00 0.03 -0.17 -0.55 8.43 7.75 1z88A1 GLY 11 HA2 0.00 -0.02 0.26 -0.51 4.01 3.74 1z88A1 GLY 11 HA3 0.00 0.10 0.41 -0.51 4.01 4.01 1z88A1 THR 12 H 0.00 0.27 0.23 -0.55 8.28 8.22 1z88A1 THR 12 HA 0.00 0.14 0.42 -0.75 4.39 4.20 1z88A1 THR 12 HB 0.00 0.16 -0.18 -0.04 4.32 4.26 1z88A1 THR 12 HG23 0.00 -0.02 -0.20 -0.04 1.22 0.96 1z88A1 ASN 13 H 0.00 0.27 0.24 -0.55 8.53 8.50 1z88A1 ASN 13 HA 0.00 0.21 0.70 -0.75 4.76 4.92 1z88A1 ASN 13 HB2 0.00 -0.03 0.17 -0.04 2.88 2.98 1z88A1 ASN 13 HB3 0.00 0.18 -0.09 -0.04 2.79 2.84 1z88A1 ASN 13 HD21 0.00 0.06 -0.02 -0.04 7.03 7.03 1z88A1 ASN 13 HD22 0.00 0.11 -0.10 -0.04 7.74 7.72 1z88A1 VAL 14 H 0.00 0.23 0.17 -0.55 8.24 8.09 1z88A1 VAL 14 HA 0.00 0.11 0.39 -0.75 4.13 3.88 1z88A1 VAL 14 HB 0.00 0.03 0.13 -0.04 2.12 2.24 1z88A1 VAL 14 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 1z88A1 VAL 14 HG23 0.00 0.03 0.03 -0.04 0.95 0.97 1z88A1 ALA 15 H 0.00 0.07 -0.16 -0.55 8.40 7.77 1z88A1 ALA 15 HA 0.01 0.13 0.45 -0.75 4.34 4.17 1z88A1 ALA 15 HB3 0.01 0.02 0.05 -0.04 1.41 1.44 1z88A1 LYS 16 H 0.01 0.03 -0.22 -0.55 8.42 7.68 1z88A1 LYS 16 HA 0.01 0.10 0.43 -0.75 4.32 4.10 1z88A1 LYS 16 HB2 0.01 -0.03 0.11 -0.04 1.87 1.91 1z88A1 LYS 16 HB3 0.01 0.01 0.21 -0.04 1.79 1.98 1z88A1 LYS 16 HG2 0.01 0.01 0.02 -0.04 1.46 1.45 1z88A1 LYS 16 HG3 0.01 0.06 -0.22 -0.04 1.46 1.26 1z88A1 LYS 16 HD2 0.01 0.02 0.11 -0.04 1.69 1.79 1z88A1 LYS 16 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 1z88A1 LYS 16 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 1z88A1 LYS 16 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1z88A1 LEU 17 H 0.01 0.27 -0.08 -0.55 8.37 8.02 1z88A1 LEU 17 HA 0.01 0.07 0.39 -0.75 4.35 4.06 1z88A1 LEU 17 HB2 0.00 0.00 0.10 -0.04 1.64 1.70 1z88A1 LEU 17 HB3 0.00 0.01 -0.00 -0.04 1.64 1.61 1z88A1 LEU 17 HG 0.00 0.05 -0.05 -0.04 1.64 1.60 1z88A1 LEU 17 HD13 -0.00 -0.03 -0.11 -0.04 0.93 0.75 1z88A1 LEU 17 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 1z88A1 ALA 18 H 0.01 0.32 -0.29 -0.55 8.40 7.89 1z88A1 ALA 18 HA 0.01 0.14 0.73 -0.75 4.34 4.46 1z88A1 ALA 18 HB3 0.01 -0.03 0.06 -0.04 1.41 1.41 1z88A1 GLU 19 H 0.02 0.20 -0.29 -0.55 8.60 7.97 1z88A1 GLU 19 HA 0.02 -0.07 0.42 -0.75 4.29 3.91 1z88A1 GLU 19 HB2 0.02 0.09 0.18 -0.04 2.09 2.34 1z88A1 GLU 19 HB3 0.02 0.11 0.14 -0.04 1.99 2.22 1z88A1 GLU 19 HG2 0.03 -0.01 -0.28 -0.04 2.34 2.04 1z88A1 GLU 19 HG3 0.02 -0.03 0.01 -0.04 2.34 2.30 1z88A1 GLN 20 H 0.04 0.13 0.22 -0.55 8.47 8.31 1z88A1 GLN 20 HA 0.08 0.15 0.94 -0.75 4.36 4.79 1z88A1 GLN 20 HB2 0.06 -0.06 0.09 -0.04 2.15 2.20 1z88A1 GLN 20 HB3 0.12 0.05 0.03 -0.04 2.02 2.18 1z88A1 GLN 20 HG2 0.04 0.29 -0.13 -0.04 2.40 2.56 1z88A1 GLN 20 HG3 0.05 -0.07 0.01 -0.04 2.39 2.35 1z88A1 GLN 20 HE21 0.01 -0.10 -0.01 -0.04 6.97 6.83 1z88A1 GLN 20 HE22 0.02 0.18 -0.24 -0.04 7.69 7.61 1z88A1 ALA 21 H 0.14 0.12 0.14 -0.55 8.40 8.25 1z88A1 ALA 21 HA 0.04 0.15 0.63 -0.75 4.34 4.42 1z88A1 ALA 21 HB3 0.07 0.00 0.03 -0.04 1.41 1.47 1z88A1 PRO 22 HA 0.03 0.09 0.50 -0.51 4.44 4.55 1z88A1 PRO 22 HB2 -0.01 0.02 0.15 -0.04 2.28 2.40 1z88A1 PRO 22 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 1z88A1 PRO 22 HG2 -0.02 0.02 0.13 -0.04 2.03 2.12 1z88A1 PRO 22 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 1z88A1 PRO 22 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 1z88A1 PRO 22 HD3 0.02 0.19 0.20 -0.04 3.65 4.02 1z88A1 VAL 23 H 0.01 0.46 0.27 -0.55 8.24 8.43 1z88A1 VAL 23 HA -0.17 0.18 0.86 -0.75 4.13 4.24 1z88A1 VAL 23 HB -0.45 0.01 -0.01 -0.04 2.12 1.63 1z88A1 VAL 23 HG13 -1.12 -0.03 -0.30 -0.04 0.97 -0.52 1z88A1 VAL 23 HG23 -0.18 -0.02 -0.28 -0.04 0.95 0.43 1z88A1 HIS 24 H -0.11 0.24 0.05 -0.55 8.41 8.04 1z88A1 HIS 24 HA -0.03 0.13 0.72 -0.75 4.63 4.70 1z88A1 HIS 24 HB2 -0.05 0.04 -0.01 -0.04 3.26 3.20 1z88A1 HIS 24 HB3 -0.09 0.06 0.01 -0.04 3.20 3.15 1z88A1 HIS 24 HD2 0.05 0.19 -0.24 -0.04 6.97 6.93 1z88A1 HIS 24 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 1z88A1 TRP 25 H 0.32 0.26 0.15 -0.55 7.97 8.14 1z88A1 TRP 25 HA 0.04 0.24 0.78 -0.75 4.62 4.94 1z88A1 TRP 25 HB2 0.06 -0.00 0.11 -0.04 3.23 3.35 1z88A1 TRP 25 HB3 0.04 -0.05 0.06 -0.04 3.23 3.24 1z88A1 TRP 25 HD1 0.04 0.09 0.06 -0.04 7.22 7.37 1z88A1 TRP 25 HE1 0.03 0.04 0.02 -0.04 10.20 10.25 1z88A1 TRP 25 HE3 0.02 0.16 -0.25 -0.04 7.59 7.49 1z88A1 TRP 25 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.42 1z88A1 TRP 25 HZ3 0.02 0.03 -0.21 -0.04 7.13 6.93 1z88A1 TRP 25 HH2 0.03 -0.02 -0.05 -0.04 7.19 7.10 1z88A1 VAL 26 H 0.28 0.57 0.36 -0.55 8.24 8.90 1z88A1 VAL 26 HA 0.15 0.17 0.75 -0.75 4.13 4.44 1z88A1 VAL 26 HB 0.05 -0.03 0.04 -0.04 2.12 2.14 1z88A1 VAL 26 HG13 -0.08 0.03 -0.29 -0.04 0.97 0.59 1z88A1 VAL 26 HG23 0.03 -0.01 -0.31 -0.04 0.95 0.62 1z88A1 SER 27 H 0.07 0.14 0.18 -0.55 8.46 8.31 1z88A1 SER 27 HA 0.05 0.23 0.93 -0.75 4.49 4.95 1z88A1 SER 27 HB2 0.02 -0.00 0.17 -0.04 3.95 4.10 1z88A1 SER 27 HB3 0.04 0.12 0.03 -0.04 3.93 4.08 1z88A1 VAL 28 H 0.01 0.23 0.17 -0.55 8.24 8.10 1z88A1 VAL 28 HA 0.02 0.14 0.42 -0.75 4.13 3.97 1z88A1 VAL 28 HB -0.01 -0.02 0.09 -0.04 2.12 2.15 1z88A1 VAL 28 HG13 -0.03 0.03 -0.16 -0.04 0.97 0.77 1z88A1 VAL 28 HG23 -0.01 0.02 0.03 -0.04 0.95 0.95 1z88A1 ALA 29 H 0.01 0.06 -0.10 -0.55 8.40 7.81 1z88A1 ALA 29 HA -0.00 0.16 0.39 -0.75 4.34 4.14 1z88A1 ALA 29 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1z88A1 GLN 30 H 0.03 -0.02 -0.28 -0.55 8.47 7.65 1z88A1 GLN 30 HA 0.03 0.12 0.45 -0.75 4.36 4.21 1z88A1 GLN 30 HB2 0.05 -0.11 0.15 -0.04 2.15 2.21 1z88A1 GLN 30 HB3 0.05 0.11 0.02 -0.04 2.02 2.17 1z88A1 GLN 30 HG2 0.04 0.10 0.03 -0.04 2.40 2.53 1z88A1 GLN 30 HG3 0.04 -0.10 0.04 -0.04 2.39 2.32 1z88A1 GLN 30 HE21 0.08 0.07 0.01 -0.04 6.97 7.08 1z88A1 GLN 30 HE22 0.05 0.02 0.01 -0.04 7.69 7.72 1z88A1 ILE 31 H 0.03 0.34 -0.24 -0.55 8.25 7.84 1z88A1 ILE 31 HA 0.03 0.06 0.37 -0.75 4.18 3.89 1z88A1 ILE 31 HB 0.04 0.07 0.14 -0.04 1.89 2.10 1z88A1 ILE 31 HG12 0.06 0.01 -0.07 -0.04 1.49 1.45 1z88A1 ILE 31 HG13 0.05 0.03 -0.03 -0.04 1.21 1.22 1z88A1 ILE 31 HG23 0.11 0.01 -0.18 -0.04 0.93 0.83 1z88A1 ILE 31 HD13 0.16 -0.03 -0.16 -0.04 0.88 0.81 1z88A1 GLU 32 H -0.00 0.55 -0.11 -0.55 8.60 8.49 1z88A1 GLU 32 HA -0.04 0.07 0.34 -0.75 4.29 3.91 1z88A1 GLU 32 HB2 -0.05 -0.01 0.08 -0.04 2.09 2.06 1z88A1 GLU 32 HB3 -0.01 0.03 0.14 -0.04 1.99 2.10 1z88A1 GLU 32 HG2 -0.01 0.01 -0.28 -0.04 2.34 2.01 1z88A1 GLU 32 HG3 -0.04 0.05 -0.02 -0.04 2.34 2.29 1z88A1 ASN 33 H 0.01 0.46 -0.24 -0.55 8.53 8.21 1z88A1 ASN 33 HA 0.01 0.01 0.43 -0.75 4.76 4.46 1z88A1 ASN 33 HB2 0.01 -0.02 0.12 -0.04 2.88 2.95 1z88A1 ASN 33 HB3 0.02 0.06 0.16 -0.04 2.79 2.99 1z88A1 ASN 33 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 1z88A1 ASN 33 HD22 0.01 -0.01 0.05 -0.04 7.74 7.74 1z88A1 SER 34 H 0.02 0.43 -0.27 -0.55 8.46 8.10 1z88A1 SER 34 HA 0.02 0.01 0.42 -0.75 4.49 4.19 1z88A1 SER 34 HB2 0.02 -0.06 0.10 -0.04 3.95 3.98 1z88A1 SER 34 HB3 0.03 -0.04 0.11 -0.04 3.93 3.99 1z88A1 LEU 35 H 0.01 0.34 -0.54 -0.55 8.37 7.64 1z88A1 LEU 35 HA 0.02 0.16 0.76 -0.75 4.35 4.54 1z88A1 LEU 35 HB2 0.01 0.07 0.04 -0.04 1.64 1.72 1z88A1 LEU 35 HB3 0.04 -0.01 0.10 -0.04 1.64 1.72 1z88A1 LEU 35 HG 0.03 0.20 -0.07 -0.04 1.64 1.76 1z88A1 LEU 35 HD13 0.09 -0.04 -0.10 -0.04 0.93 0.85 1z88A1 LEU 35 HD23 0.04 0.01 -0.13 -0.04 0.89 0.76 1z88A1 THR 36 H 0.01 0.31 -0.28 -0.55 8.28 7.78 1z88A1 THR 36 HA 0.01 -0.03 0.38 -0.75 4.39 3.99 1z88A1 THR 36 HB 0.01 0.02 0.11 -0.04 4.32 4.42 1z88A1 THR 36 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.08 1z88A1 GLY 37 H 0.01 0.10 0.19 -0.55 8.43 8.18 1z88A1 GLY 37 HA2 0.01 -0.06 0.34 -0.51 4.01 3.79 1z88A1 GLY 37 HA3 0.01 0.06 0.53 -0.51 4.01 4.11 1z88A1 ARG 38 H 0.02 0.51 -0.19 -0.55 8.46 8.25 1z88A1 ARG 38 HA 0.02 0.10 0.75 -0.75 4.34 4.45 1z88A1 ARG 38 HB2 0.03 0.04 0.12 -0.04 1.90 2.05 1z88A1 ARG 38 HB3 0.02 0.04 0.01 -0.04 1.80 1.83 1z88A1 ARG 38 HG2 0.01 -0.05 -0.12 -0.04 1.67 1.47 1z88A1 ARG 38 HG3 0.02 0.08 -0.14 -0.04 1.67 1.60 1z88A1 ARG 38 HD2 0.02 -0.02 0.00 -0.04 3.22 3.18 1z88A1 ARG 38 HD3 0.01 -0.05 0.00 -0.04 3.22 3.15 1z88A1 PRO 39 HA 0.02 0.05 0.42 -0.51 4.44 4.41 1z88A1 PRO 39 HB2 0.02 0.09 0.04 -0.04 2.28 2.39 1z88A1 PRO 39 HB3 0.02 -0.03 0.14 -0.04 2.02 2.11 1z88A1 PRO 39 HG2 0.01 -0.03 0.10 -0.04 2.03 2.08 1z88A1 PRO 39 HG3 0.01 0.01 0.11 -0.04 2.03 2.13 1z88A1 PRO 39 HD2 0.02 0.07 0.19 -0.04 3.68 3.91 1z88A1 PRO 39 HD3 0.01 0.17 0.32 -0.04 3.65 4.12 1z88A1 PRO 40 HA 0.05 0.01 0.30 -0.51 4.44 4.29 1z88A1 PRO 40 HB2 0.03 -0.09 0.03 -0.04 2.28 2.22 1z88A1 PRO 40 HB3 0.04 0.30 -0.15 -0.04 2.02 2.17 1z88A1 PRO 40 HG2 0.02 -0.06 0.12 -0.04 2.03 2.07 1z88A1 PRO 40 HG3 0.03 0.34 0.17 -0.04 2.03 2.53 1z88A1 PRO 40 HD2 0.02 0.00 0.22 -0.04 3.68 3.88 1z88A1 PRO 40 HD3 0.02 0.09 0.23 -0.04 3.65 3.95 1z88A1 MET 41 H 0.06 0.12 0.22 -0.55 8.47 8.32 1z88A1 MET 41 HA 0.04 0.17 0.71 -0.75 4.52 4.69 1z88A1 MET 41 HB2 0.03 -0.04 0.19 -0.04 2.15 2.29 1z88A1 MET 41 HB3 0.03 0.17 -0.14 -0.04 2.03 2.05 1z88A1 MET 41 HG2 0.07 -0.03 -0.05 -0.04 2.63 2.58 1z88A1 MET 41 HG3 0.03 -0.04 -0.32 -0.04 2.56 2.19 1z88A1 MET 41 HE3 0.08 -0.04 -0.10 -0.04 2.10 2.00 1z88A1 ALA 42 H 0.05 0.28 0.26 -0.55 8.40 8.43 1z88A1 ALA 42 HA 0.11 0.27 1.04 -0.75 4.34 5.01 1z88A1 ALA 42 HB3 0.19 0.04 0.01 -0.04 1.41 1.61 1z88A1 VAL 43 H 0.06 0.77 0.43 -0.55 8.24 8.95 1z88A1 VAL 43 HA -0.07 0.02 0.99 -0.75 4.13 4.32 1z88A1 VAL 43 HB -0.34 -0.01 0.05 -0.04 2.12 1.77 1z88A1 VAL 43 HG13 -0.19 -0.01 -0.25 -0.04 0.97 0.49 1z88A1 VAL 43 HG23 -0.32 0.01 -0.12 -0.04 0.95 0.48 1z88A1 GLY 44 H -0.07 0.66 0.42 -0.55 8.43 8.91 1z88A1 GLY 44 HA2 0.10 0.38 1.22 -0.51 4.01 5.20 1z88A1 GLY 44 HA3 0.26 -0.06 0.32 -0.51 4.01 4.02 1z88A1 PHE 45 H 0.13 0.67 0.49 -0.55 8.34 9.08 1z88A1 PHE 45 HA -0.31 0.11 1.15 -0.75 4.62 4.82 1z88A1 PHE 45 HB2 -0.13 -0.03 0.11 -0.04 3.15 3.06 1z88A1 PHE 45 HB3 -0.01 0.09 0.06 -0.04 3.06 3.16 1z88A1 PHE 45 HD2 -0.30 0.03 -0.10 -0.04 7.28 6.87 1z88A1 PHE 45 HE2 -0.42 0.01 -0.13 -0.04 7.38 6.80 1z88A1 PHE 45 HZ -0.13 0.02 -0.25 -0.04 7.32 6.92 1z88A1 ASP 46 H -0.25 0.60 0.36 -0.55 8.40 8.56 1z88A1 ASP 46 HA 0.20 0.33 0.69 -0.75 4.63 5.10 1z88A1 ASP 46 HB2 0.06 0.03 0.23 -0.04 2.71 3.00 1z88A1 ASP 46 HB3 0.00 -0.01 0.24 -0.04 2.70 2.89 1z88A1 ILE 47 H 0.13 0.05 0.20 -0.55 8.25 8.08 1z88A1 ILE 47 HA 0.14 0.31 1.08 -0.75 4.18 4.97 1z88A1 ILE 47 HB 0.09 -0.12 0.16 -0.04 1.89 1.99 1z88A1 ILE 47 HG12 0.03 0.09 -0.13 -0.04 1.49 1.44 1z88A1 ILE 47 HG13 0.12 0.08 -0.27 -0.04 1.21 1.10 1z88A1 ILE 47 HG23 0.06 0.00 -0.17 -0.04 0.93 0.79 1z88A1 ILE 47 HD13 -0.08 -0.00 -0.11 -0.04 0.88 0.65 1z88A1 ASP 48 H 0.13 0.08 0.18 -0.55 8.40 8.24 1z88A1 ASP 48 HA 0.11 0.11 0.60 -0.75 4.63 4.70 1z88A1 ASP 48 HB2 0.07 0.01 0.19 -0.04 2.71 2.94 1z88A1 ASP 48 HB3 -0.04 0.04 0.07 -0.04 2.70 2.73 1z88A1 ASP 49 H 0.10 0.64 0.44 -0.55 8.40 9.04 1z88A1 ASP 49 HA 0.16 0.05 0.30 -0.75 4.63 4.39 1z88A1 ASP 49 HB2 0.12 0.15 -0.04 -0.04 2.71 2.89 1z88A1 ASP 49 HB3 0.12 0.05 0.22 -0.04 2.70 3.04 1z88A1 THR 50 H 0.12 0.19 -0.56 -0.55 8.28 7.48 1z88A1 THR 50 HA 0.10 0.20 0.70 -0.75 4.39 4.63 1z88A1 THR 50 HB 0.12 0.03 -0.38 -0.04 4.32 4.05 1z88A1 THR 50 HG23 0.13 0.01 -0.22 -0.04 1.22 1.10 1z88A1 VAL 51 H 0.12 0.35 0.20 -0.55 8.24 8.37 1z88A1 VAL 51 HA 0.06 0.20 1.02 -0.75 4.13 4.65 1z88A1 VAL 51 HB -0.25 0.02 0.08 -0.04 2.12 1.92 1z88A1 VAL 51 HG13 -0.05 0.04 -0.08 -0.04 0.97 0.84 1z88A1 VAL 51 HG23 0.03 0.00 0.00 -0.04 0.95 0.94 1z88A1 LEU 52 H 0.14 0.28 0.20 -0.55 8.37 8.45 1z88A1 LEU 52 HA 0.20 0.33 0.91 -0.75 4.35 5.04 1z88A1 LEU 52 HB2 0.14 -0.13 -0.07 -0.04 1.64 1.54 1z88A1 LEU 52 HB3 0.15 0.01 -0.31 -0.04 1.64 1.45 1z88A1 LEU 52 HG 0.14 -0.02 -0.30 -0.04 1.64 1.41 1z88A1 LEU 52 HD13 0.08 -0.01 -0.12 -0.04 0.93 0.83 1z88A1 LEU 52 HD23 0.11 0.07 -0.24 -0.04 0.89 0.78 1z88A1 PHE 53 H 0.29 0.95 0.10 -0.55 8.34 9.13 1z88A1 PHE 53 HA 0.11 0.01 0.75 -0.75 4.62 4.73 1z88A1 PHE 53 HB2 0.09 0.09 0.13 -0.04 3.15 3.42 1z88A1 PHE 53 HB3 0.09 0.03 0.36 -0.04 3.06 3.50 1z88A1 PHE 53 HD2 0.08 0.03 0.11 -0.04 7.28 7.45 1z88A1 PHE 53 HE2 0.04 0.02 -0.10 -0.04 7.38 7.30 1z88A1 PHE 53 HZ 0.01 0.29 -0.19 -0.04 7.32 7.38 1z88A1 SER 54 H -0.02 0.22 0.05 -0.55 8.46 8.17 1z88A1 SER 54 HA 0.14 0.23 0.70 -0.75 4.49 4.80 1z88A1 SER 54 HB2 0.43 -0.00 0.10 -0.04 3.95 4.43 1z88A1 SER 54 HB3 0.22 0.05 -0.05 -0.04 3.93 4.10 1z88A1 SER 55 H -0.68 0.09 -0.20 -0.55 8.46 7.13 1z88A1 SER 55 HA 0.05 -0.01 0.36 -0.75 4.49 4.14 1z88A1 SER 55 HB2 -1.04 0.14 0.07 -0.04 3.95 3.08 1z88A1 SER 55 HB3 -0.12 0.12 0.03 -0.04 3.93 3.92 1z88A1 PRO 56 HA 0.10 0.09 0.42 -0.51 4.44 4.54 1z88A1 PRO 56 HB2 0.12 0.02 -0.03 -0.04 2.28 2.34 1z88A1 PRO 56 HB3 0.05 0.07 0.07 -0.04 2.02 2.17 1z88A1 PRO 56 HG2 0.24 0.34 0.12 -0.04 2.03 2.69 1z88A1 PRO 56 HG3 0.22 0.02 0.06 -0.04 2.03 2.29 1z88A1 PRO 56 HD2 0.06 0.04 -0.31 -0.04 3.68 3.44 1z88A1 PRO 56 HD3 -0.32 -0.02 -0.11 -0.04 3.65 3.15 1z88A1 GLY 57 H 0.18 0.29 -0.19 -0.55 8.43 8.17 1z88A1 GLY 57 HA2 -0.15 0.09 0.44 -0.51 4.01 3.88 1z88A1 GLY 57 HA3 0.26 0.04 0.25 -0.51 4.01 4.05 1z88A1 PHE 58 H 0.52 0.28 -0.13 -0.55 8.34 8.45 1z88A1 PHE 58 HA 0.30 0.04 0.44 -0.75 4.62 4.64 1z88A1 PHE 58 HB2 0.14 -0.00 0.08 -0.04 3.15 3.32 1z88A1 PHE 58 HB3 0.19 0.03 -0.02 -0.04 3.06 3.22 1z88A1 PHE 58 HD2 0.16 0.16 -0.06 -0.04 7.28 7.50 1z88A1 PHE 58 HE2 0.25 -0.00 -0.04 -0.04 7.38 7.54 1z88A1 PHE 58 HZ 0.41 -0.04 -0.03 -0.04 7.32 7.62 1z88A1 TRP 59 H 0.31 0.69 -0.17 -0.55 7.97 8.25 1z88A1 TRP 59 HA -0.11 0.04 0.44 -0.75 4.62 4.24 1z88A1 TRP 59 HB2 -0.03 -0.03 0.08 -0.04 3.23 3.21 1z88A1 TRP 59 HB3 -0.08 0.13 0.19 -0.04 3.23 3.42 1z88A1 TRP 59 HD1 -0.14 0.02 -0.06 -0.04 7.22 7.00 1z88A1 TRP 59 HE1 -0.09 0.01 -0.04 -0.04 10.20 10.04 1z88A1 TRP 59 HE3 -0.04 -0.03 0.03 -0.04 7.59 7.51 1z88A1 TRP 59 HZ2 -0.05 0.01 -0.01 -0.04 7.44 7.35 1z88A1 TRP 59 HZ3 -0.03 0.04 0.01 -0.04 7.13 7.11 1z88A1 TRP 59 HH2 -0.03 0.03 0.01 -0.04 7.19 7.15 1z88A1 ARG 60 H -0.10 0.52 -0.05 -0.55 8.46 8.27 1z88A1 ARG 60 HA -0.51 0.05 0.40 -0.75 4.34 3.53 1z88A1 ARG 60 HB2 -0.50 0.07 0.14 -0.04 1.90 1.56 1z88A1 ARG 60 HB3 -0.93 0.04 0.10 -0.04 1.80 0.96 1z88A1 ARG 60 HG2 -0.39 -0.03 -0.08 -0.04 1.67 1.13 1z88A1 ARG 60 HG3 -0.38 0.00 0.05 -0.04 1.67 1.30 1z88A1 ARG 60 HD2 -0.66 0.01 -0.00 -0.04 3.22 2.52 1z88A1 ARG 60 HD3 -1.36 -0.02 -0.03 -0.04 3.22 1.76 1z88A1 GLY 61 H -0.03 0.47 -0.29 -0.55 8.43 8.04 1z88A1 GLY 61 HA2 0.38 0.00 0.38 -0.51 4.01 4.26 1z88A1 GLY 61 HA3 -0.13 0.03 0.28 -0.51 4.01 3.67 1z88A1 LYS 62 H -0.82 0.60 -0.16 -0.55 8.42 7.49 1z88A1 LYS 62 HA -1.16 -0.10 0.36 -0.75 4.32 2.67 1z88A1 LYS 62 HB2 -1.04 -0.03 0.13 -0.04 1.87 0.89 1z88A1 LYS 62 HB3 -0.67 0.10 0.19 -0.04 1.79 1.37 1z88A1 LYS 62 HG2 -0.37 -0.01 -0.26 -0.04 1.46 0.78 1z88A1 LYS 62 HG3 -0.24 0.18 0.08 -0.04 1.46 1.43 1z88A1 LYS 62 HD2 0.04 -0.08 -0.02 -0.04 1.69 1.60 1z88A1 LYS 62 HD3 -0.08 -0.03 0.00 -0.04 1.68 1.53 1z88A1 LYS 62 HE2 0.12 -0.05 -0.04 -0.04 2.99 2.98 1z88A1 LYS 62 HE3 -0.04 0.13 -0.02 -0.04 2.99 3.02 1z88A1 LYS 63 H -0.77 0.59 -0.08 -0.55 8.42 7.61 1z88A1 LYS 63 HA -0.47 -0.00 0.40 -0.75 4.32 3.50 1z88A1 LYS 63 HB2 -0.76 0.09 0.16 -0.04 1.87 1.32 1z88A1 LYS 63 HB3 -0.44 -0.02 -0.03 -0.04 1.79 1.26 1z88A1 LYS 63 HG2 -1.53 0.01 0.05 -0.04 1.46 -0.05 1z88A1 LYS 63 HG3 -0.79 -0.04 0.01 -0.04 1.46 0.60 1z88A1 LYS 63 HD2 -0.28 -0.01 0.05 -0.04 1.69 1.41 1z88A1 LYS 63 HD3 -0.39 -0.00 0.11 -0.04 1.68 1.36 1z88A1 LYS 63 HE2 -0.30 0.02 0.03 -0.04 2.99 2.70 1z88A1 LYS 63 HE3 -0.05 -0.02 0.02 -0.04 2.99 2.89 1z88A1 THR 64 H -0.36 0.46 -0.30 -0.55 8.28 7.52 1z88A1 THR 64 HA -0.30 0.07 0.55 -0.75 4.39 3.95 1z88A1 THR 64 HB -0.45 0.01 0.15 -0.04 4.32 3.98 1z88A1 THR 64 HG23 -0.74 -0.03 -0.11 -0.04 1.22 0.30 1z88A1 TYR 65 H -0.17 0.61 0.06 -0.55 8.29 8.25 1z88A1 TYR 65 HA -0.04 0.22 0.96 -0.75 4.56 4.95 1z88A1 TYR 65 HB2 -0.02 0.02 0.09 -0.04 3.06 3.10 1z88A1 TYR 65 HB3 0.01 -0.07 0.05 -0.04 2.98 2.93 1z88A1 TYR 65 HD2 0.01 0.09 0.05 -0.04 7.15 7.26 1z88A1 TYR 65 HE2 0.11 -0.00 -0.05 -0.04 6.85 6.87 1z88A1 SER 66 H -0.11 0.62 0.01 -0.55 8.46 8.43 1z88A1 SER 66 HA 0.00 0.11 0.54 -0.75 4.49 4.38 1z88A1 SER 66 HB2 0.07 -0.16 0.07 -0.04 3.95 3.88 1z88A1 SER 66 HB3 0.08 0.14 -0.09 -0.04 3.93 4.02 1z88A1 PRO 67 HA -0.23 0.04 0.26 -0.51 4.44 4.00 1z88A1 PRO 67 HB2 -0.10 -0.02 0.02 -0.04 2.28 2.14 1z88A1 PRO 67 HB3 -0.19 0.11 0.18 -0.04 2.02 2.08 1z88A1 PRO 67 HG2 -0.06 -0.06 0.02 -0.04 2.03 1.88 1z88A1 PRO 67 HG3 -0.09 0.08 0.04 -0.04 2.03 2.02 1z88A1 PRO 67 HD2 -0.06 0.06 -0.06 -0.04 3.68 3.58 1z88A1 PRO 67 HD3 -0.14 0.31 -0.13 -0.04 3.65 3.65 1z88A1 ASP 68 H -0.03 0.01 -0.50 -0.55 8.40 7.34 1z88A1 ASP 68 HA -0.00 0.27 0.99 -0.75 4.63 5.14 1z88A1 ASP 68 HB2 0.00 -0.03 0.01 -0.04 2.71 2.65 1z88A1 ASP 68 HB3 0.01 -0.01 0.17 -0.04 2.70 2.83 1z88A1 SER 69 H 0.02 0.77 0.01 -0.55 8.46 8.71 1z88A1 SER 69 HA 0.06 0.16 0.52 -0.75 4.49 4.47 1z88A1 SER 69 HB2 0.05 -0.10 0.21 -0.04 3.95 4.07 1z88A1 SER 69 HB3 0.04 0.19 -0.22 -0.04 3.93 3.90 1z88A1 ASP 70 H 0.07 0.20 0.14 -0.55 8.40 8.27 1z88A1 ASP 70 HA 0.30 0.24 0.88 -0.75 4.63 5.30 1z88A1 ASP 70 HB2 0.03 0.03 0.09 -0.04 2.71 2.82 1z88A1 ASP 70 HB3 -0.06 -0.04 0.19 -0.04 2.70 2.75 1z88A1 ASP 71 H 0.07 0.16 -0.21 -0.55 8.40 7.87 1z88A1 ASP 71 HA -0.01 0.10 0.37 -0.75 4.63 4.34 1z88A1 ASP 71 HB2 0.05 0.05 0.01 -0.04 2.71 2.78 1z88A1 ASP 71 HB3 0.03 0.06 0.01 -0.04 2.70 2.76 1z88A1 TYR 72 H 0.22 0.16 -0.52 -0.55 8.29 7.60 1z88A1 TYR 72 HA -0.13 0.09 0.29 -0.75 4.56 4.06 1z88A1 TYR 72 HB2 -0.31 -0.01 -0.03 -0.04 3.06 2.67 1z88A1 TYR 72 HB3 -0.11 0.04 -0.07 -0.04 2.98 2.80 1z88A1 TYR 72 HD2 -0.98 -0.01 -0.12 -0.04 7.15 6.00 1z88A1 TYR 72 HE2 -0.37 -0.01 0.03 -0.04 6.85 6.45 1z88A1 LEU 73 H -0.66 0.52 -0.39 -0.55 8.37 7.30 1z88A1 LEU 73 HA -0.51 0.01 0.40 -0.75 4.35 3.50 1z88A1 LEU 73 HB2 -0.19 0.17 0.08 -0.04 1.64 1.66 1z88A1 LEU 73 HB3 0.10 -0.04 0.08 -0.04 1.64 1.74 1z88A1 LEU 73 HG -1.15 -0.01 0.05 -0.04 1.64 0.48 1z88A1 LEU 73 HD13 -0.11 0.00 0.03 -0.04 0.93 0.81 1z88A1 LEU 73 HD23 -0.09 -0.02 -0.01 -0.04 0.89 0.73 1z88A1 LYS 74 H -0.05 0.45 -0.48 -0.55 8.42 7.79 1z88A1 LYS 74 HA 0.25 0.18 0.87 -0.75 4.32 4.86 1z88A1 LYS 74 HB2 0.03 0.09 0.08 -0.04 1.87 2.04 1z88A1 LYS 74 HB3 0.06 -0.02 0.17 -0.04 1.79 1.96 1z88A1 LYS 74 HG2 0.10 0.05 -0.18 -0.04 1.46 1.40 1z88A1 LYS 74 HG3 0.03 -0.04 -0.15 -0.04 1.46 1.27 1z88A1 LYS 74 HD2 0.03 -0.00 -0.00 -0.04 1.69 1.67 1z88A1 LYS 74 HD3 0.04 0.00 0.01 -0.04 1.68 1.69 1z88A1 LYS 74 HE2 0.05 0.00 -0.04 -0.04 2.99 2.96 1z88A1 LYS 74 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 1z88A1 ASN 75 H -0.00 0.43 -0.27 -0.55 8.53 8.14 1z88A1 ASN 75 HA -0.00 0.24 0.87 -0.75 4.76 5.12 1z88A1 ASN 75 HB2 -0.09 0.08 0.06 -0.04 2.88 2.90 1z88A1 ASN 75 HB3 -0.27 -0.01 0.23 -0.04 2.79 2.70 1z88A1 ASN 75 HD21 -0.02 0.03 0.02 -0.04 7.03 7.02 1z88A1 ASN 75 HD22 -0.02 0.08 0.01 -0.04 7.74 7.76 1z88A1 PRO 76 HA 0.17 0.07 0.36 -0.51 4.44 4.53 1z88A1 PRO 76 HB2 -0.01 0.01 0.05 -0.04 2.28 2.29 1z88A1 PRO 76 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 1z88A1 PRO 76 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 1z88A1 PRO 76 HG3 0.05 0.07 0.04 -0.04 2.03 2.15 1z88A1 PRO 76 HD2 -0.00 0.07 0.24 -0.04 3.68 3.94 1z88A1 PRO 76 HD3 0.04 0.46 0.34 -0.04 3.65 4.46 1z88A1 ALA 77 H -0.13 0.15 -0.21 -0.55 8.40 7.66 1z88A1 ALA 77 HA -0.10 0.09 0.42 -0.75 4.34 3.99 1z88A1 ALA 77 HB3 -0.14 0.03 0.03 -0.04 1.41 1.29 1z88A1 PHE 78 H -0.38 0.23 -0.25 -0.55 8.34 7.39 1z88A1 PHE 78 HA -0.37 0.05 0.43 -0.75 4.62 3.98 1z88A1 PHE 78 HB2 -0.56 -0.01 0.12 -0.04 3.15 2.66 1z88A1 PHE 78 HB3 -0.60 0.30 0.23 -0.04 3.06 2.95 1z88A1 PHE 78 HD2 -0.84 0.07 0.01 -0.04 7.28 6.48 1z88A1 PHE 78 HE2 -1.04 0.06 -0.07 -0.04 7.38 6.28 1z88A1 PHE 78 HZ -1.31 -0.07 -0.13 -0.04 7.32 5.76 1z88A1 TRP 79 H -0.20 0.39 -0.09 -0.55 7.97 7.52 1z88A1 TRP 79 HA -0.75 -0.06 0.34 -0.75 4.62 3.40 1z88A1 TRP 79 HB2 -0.17 0.11 0.02 -0.04 3.23 3.14 1z88A1 TRP 79 HB3 -0.20 0.06 -0.06 -0.04 3.23 2.99 1z88A1 TRP 79 HD1 -0.01 0.02 -0.26 -0.04 7.22 6.93 1z88A1 TRP 79 HE1 0.07 0.66 0.07 -0.04 10.20 10.96 1z88A1 TRP 79 HE3 -0.24 -0.03 0.02 -0.04 7.59 7.31 1z88A1 TRP 79 HZ2 0.16 0.12 0.11 -0.04 7.44 7.78 1z88A1 TRP 79 HZ3 0.13 -0.05 -0.00 -0.04 7.13 7.16 1z88A1 TRP 79 HH2 0.40 -0.02 0.02 -0.04 7.19 7.55 1z88A1 GLU 80 H -0.14 0.41 -0.39 -0.55 8.60 7.93 1z88A1 GLU 80 HA -0.11 0.02 0.38 -0.75 4.29 3.83 1z88A1 GLU 80 HB2 -0.16 0.15 0.13 -0.04 2.09 2.17 1z88A1 GLU 80 HB3 -0.13 -0.02 -0.01 -0.04 1.99 1.78 1z88A1 GLU 80 HG2 -0.06 0.26 0.07 -0.04 2.34 2.57 1z88A1 GLU 80 HG3 -0.07 -0.03 0.01 -0.04 2.34 2.21 1z88A1 LYS 81 H -0.50 0.42 -0.17 -0.55 8.42 7.61 1z88A1 LYS 81 HA -0.51 0.11 0.51 -0.75 4.32 3.68 1z88A1 LYS 81 HB2 -1.48 0.11 0.14 -0.04 1.87 0.59 1z88A1 LYS 81 HB3 -2.00 -0.06 -0.01 -0.04 1.79 -0.32 1z88A1 LYS 81 HG2 -0.34 -0.01 -0.02 -0.04 1.46 1.05 1z88A1 LYS 81 HG3 -0.35 0.08 0.05 -0.04 1.46 1.20 1z88A1 LYS 81 HD2 -0.27 0.01 -0.01 -0.04 1.69 1.38 1z88A1 LYS 81 HD3 -0.09 -0.03 -0.02 -0.04 1.68 1.49 1z88A1 LYS 81 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1z88A1 LYS 81 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1z88A1 MET 82 H -0.84 0.63 -0.00 -0.55 8.47 7.71 1z88A1 MET 82 HA -0.14 -0.04 0.39 -0.75 4.52 3.97 1z88A1 MET 82 HB2 -1.42 0.10 0.00 -0.04 2.15 0.79 1z88A1 MET 82 HB3 -0.52 0.06 0.08 -0.04 2.03 1.60 1z88A1 MET 82 HG2 -0.62 -0.00 -0.09 -0.04 2.63 1.87 1z88A1 MET 82 HG3 -0.04 -0.04 -0.17 -0.04 2.56 2.27 1z88A1 MET 82 HE3 0.25 -0.01 -0.07 -0.04 2.10 2.23 1z88A1 ASN 83 H -0.14 0.72 -0.13 -0.55 8.53 8.44 1z88A1 ASN 83 HA 0.08 -0.01 0.56 -0.75 4.76 4.64 1z88A1 ASN 83 HB2 -0.02 0.25 0.12 -0.04 2.88 3.19 1z88A1 ASN 83 HB3 0.05 -0.11 0.22 -0.04 2.79 2.91 1z88A1 ASN 83 HD21 0.01 0.28 0.00 -0.04 7.03 7.29 1z88A1 ASN 83 HD22 -0.11 -0.03 -0.01 -0.04 7.74 7.55 1z88A1 ASN 84 H -0.14 0.32 -0.62 -0.55 8.53 7.54 1z88A1 ASN 84 HA -0.01 0.00 1.01 -0.75 4.76 5.01 1z88A1 ASN 84 HB2 -0.12 0.29 0.16 -0.04 2.88 3.18 1z88A1 ASN 84 HB3 -0.05 -0.03 0.18 -0.04 2.79 2.85 1z88A1 ASN 84 HD21 -0.08 0.06 -0.09 -0.04 7.03 6.89 1z88A1 ASN 84 HD22 -0.11 0.59 0.12 -0.04 7.74 8.30 1z88A1 GLY 85 H 0.05 0.05 -0.14 -0.55 8.43 7.84 1z88A1 GLY 85 HA2 0.08 0.03 0.30 -0.51 4.01 3.92 1z88A1 GLY 85 HA3 0.11 0.29 0.80 -0.51 4.01 4.70 1z88A1 TRP 86 H 0.20 0.50 0.15 -0.55 7.97 8.28 1z88A1 TRP 86 HA 0.24 0.14 0.46 -0.75 4.62 4.71 1z88A1 TRP 86 HB2 -0.00 0.07 0.14 -0.04 3.23 3.39 1z88A1 TRP 86 HB3 0.07 -0.09 0.08 -0.04 3.23 3.25 1z88A1 TRP 86 HD1 0.12 -0.02 -0.19 -0.04 7.22 7.09 1z88A1 TRP 86 HE1 0.03 0.04 -0.06 -0.04 10.20 10.17 1z88A1 TRP 86 HE3 -0.01 -0.08 -0.03 -0.04 7.59 7.44 1z88A1 TRP 86 HZ2 0.01 0.04 -0.05 -0.04 7.44 7.39 1z88A1 TRP 86 HZ3 0.30 -0.04 -0.00 -0.04 7.13 7.35 1z88A1 TRP 86 HH2 0.09 0.04 -0.12 -0.04 7.19 7.15 1z88A1 ASP 87 H 0.21 0.09 -0.33 -0.55 8.40 7.83 1z88A1 ASP 87 HA 0.21 0.06 0.53 -0.75 4.63 4.67 1z88A1 ASP 87 HB2 0.10 -0.00 -0.01 -0.04 2.71 2.76 1z88A1 ASP 87 HB3 0.09 0.06 0.08 -0.04 2.70 2.90 1z88A1 GLU 88 H 0.16 0.43 -0.53 -0.55 8.60 8.12 1z88A1 GLU 88 HA -0.05 0.09 0.49 -0.75 4.29 4.06 1z88A1 GLU 88 HB2 -0.10 0.10 0.08 -0.04 2.09 2.13 1z88A1 GLU 88 HB3 -0.28 -0.00 0.05 -0.04 1.99 1.72 1z88A1 GLU 88 HG2 0.03 -0.06 0.07 -0.04 2.34 2.34 1z88A1 GLU 88 HG3 -0.03 -0.00 0.06 -0.04 2.34 2.33 1z88A1 PHE 89 H 0.26 0.30 -0.37 -0.55 8.34 7.98 1z88A1 PHE 89 HA 0.04 0.20 0.72 -0.75 4.62 4.83 1z88A1 PHE 89 HB2 0.01 0.10 0.07 -0.04 3.15 3.29 1z88A1 PHE 89 HB3 0.02 -0.06 0.11 -0.04 3.06 3.09 1z88A1 PHE 89 HD2 -0.00 0.01 0.02 -0.04 7.28 7.27 1z88A1 PHE 89 HE2 -0.01 -0.00 -0.04 -0.04 7.38 7.29 1z88A1 PHE 89 HZ -0.02 0.00 -0.04 -0.04 7.32 7.23 1z88A1 SER 90 H 0.15 0.24 -0.45 -0.55 8.46 7.85 1z88A1 SER 90 HA 0.20 0.14 0.70 -0.75 4.49 4.77 1z88A1 SER 90 HB2 0.12 0.26 0.17 -0.04 3.95 4.45 1z88A1 SER 90 HB3 0.15 -0.11 -0.23 -0.04 3.93 3.70 1z88A1 ILE 91 H 0.27 0.33 0.26 -0.55 8.25 8.56 1z88A1 ILE 91 HA 0.07 0.27 0.74 -0.75 4.18 4.51 1z88A1 ILE 91 HB 0.22 -0.13 0.23 -0.04 1.89 2.15 1z88A1 ILE 91 HG12 0.09 0.07 -0.05 -0.04 1.49 1.55 1z88A1 ILE 91 HG13 0.20 0.09 -0.00 -0.04 1.21 1.46 1z88A1 ILE 91 HG23 0.04 0.05 -0.04 -0.04 0.93 0.94 1z88A1 ILE 91 HD13 0.09 -0.02 0.05 -0.04 0.88 0.96 1z88A1 PRO 92 HA 0.16 0.13 0.60 -0.51 4.44 4.81 1z88A1 PRO 92 HB2 -0.28 0.05 -0.03 -0.04 2.28 1.98 1z88A1 PRO 92 HB3 -0.45 0.03 0.07 -0.04 2.02 1.62 1z88A1 PRO 92 HG2 -0.08 -0.03 0.06 -0.04 2.03 1.94 1z88A1 PRO 92 HG3 -0.23 0.10 0.07 -0.04 2.03 1.93 1z88A1 PRO 92 HD2 -0.02 0.06 0.26 -0.04 3.68 3.94 1z88A1 PRO 92 HD3 -0.07 0.29 0.24 -0.04 3.65 4.07 1z88A1 LYS 93 H 0.28 0.55 0.24 -0.55 8.42 8.94 1z88A1 LYS 93 HA 0.12 0.05 0.77 -0.75 4.32 4.51 1z88A1 LYS 93 HB2 0.13 0.06 0.06 -0.04 1.87 2.08 1z88A1 LYS 93 HB3 0.07 0.03 -0.04 -0.04 1.79 1.81 1z88A1 LYS 93 HG2 0.16 -0.01 -0.19 -0.04 1.46 1.37 1z88A1 LYS 93 HG3 0.19 -0.05 -0.43 -0.04 1.46 1.13 1z88A1 LYS 93 HD2 0.19 -0.17 -0.48 -0.04 1.69 1.19 1z88A1 LYS 93 HD3 0.13 0.20 -0.64 -0.04 1.68 1.32 1z88A1 LYS 93 HE2 0.07 0.01 -0.13 -0.04 2.99 2.90 1z88A1 LYS 93 HE3 0.11 -0.09 -0.39 -0.04 2.99 2.59 1z88A1 GLU 94 H 0.08 0.02 0.18 -0.55 8.60 8.32 1z88A1 GLU 94 HA 0.08 0.12 0.42 -0.75 4.29 4.17 1z88A1 GLU 94 HB2 -0.03 -0.02 0.17 -0.04 2.09 2.17 1z88A1 GLU 94 HB3 0.02 0.04 0.04 -0.04 1.99 2.05 1z88A1 GLU 94 HG2 0.13 -0.02 0.10 -0.04 2.34 2.51 1z88A1 GLU 94 HG3 0.15 0.03 0.06 -0.04 2.34 2.54 1z88A1 ALA 95 H -0.08 0.44 -0.12 -0.55 8.40 8.09 1z88A1 ALA 95 HA -0.07 0.03 0.39 -0.75 4.34 3.94 1z88A1 ALA 95 HB3 -0.08 0.05 0.08 -0.04 1.41 1.42 1z88A1 ALA 96 H 0.03 0.15 -0.33 -0.55 8.40 7.70 1z88A1 ALA 96 HA -0.10 0.03 0.45 -0.75 4.34 3.97 1z88A1 ALA 96 HB3 -0.11 0.09 0.16 -0.04 1.41 1.51 1z88A1 ARG 97 H 0.14 0.40 -0.13 -0.55 8.46 8.32 1z88A1 ARG 97 HA 0.25 0.07 0.39 -0.75 4.34 4.29 1z88A1 ARG 97 HB2 0.27 0.02 0.09 -0.04 1.90 2.23 1z88A1 ARG 97 HB3 0.11 0.09 0.15 -0.04 1.80 2.11 1z88A1 ARG 97 HG2 0.13 -0.02 -0.08 -0.04 1.67 1.65 1z88A1 ARG 97 HG3 0.26 0.06 0.05 -0.04 1.67 2.00 1z88A1 ARG 97 HD2 0.07 -0.05 -0.01 -0.04 3.22 3.19 1z88A1 ARG 97 HD3 0.08 0.03 -0.01 -0.04 3.22 3.27 1z88A1 GLN 98 H 0.02 0.43 -0.24 -0.55 8.47 8.13 1z88A1 GLN 98 HA 0.01 0.06 0.46 -0.75 4.36 4.14 1z88A1 GLN 98 HB2 -0.02 0.12 0.15 -0.04 2.15 2.36 1z88A1 GLN 98 HB3 -0.01 -0.08 0.01 -0.04 2.02 1.89 1z88A1 GLN 98 HG2 0.01 -0.01 0.02 -0.04 2.40 2.37 1z88A1 GLN 98 HG3 0.01 0.13 0.06 -0.04 2.39 2.55 1z88A1 GLN 98 HE21 -0.03 -0.03 -0.05 -0.04 6.97 6.81 1z88A1 GLN 98 HE22 -0.00 0.02 -0.08 -0.04 7.69 7.58 1z88A1 LEU 99 H -0.04 0.47 -0.06 -0.55 8.37 8.19 1z88A1 LEU 99 HA -0.03 -0.00 0.42 -0.75 4.35 3.98 1z88A1 LEU 99 HB2 -0.05 0.07 0.18 -0.04 1.64 1.80 1z88A1 LEU 99 HB3 0.03 0.00 -0.05 -0.04 1.64 1.58 1z88A1 LEU 99 HG -0.09 0.06 0.05 -0.04 1.64 1.62 1z88A1 LEU 99 HD13 -0.56 -0.01 -0.09 -0.04 0.93 0.23 1z88A1 LEU 99 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.74 1z88A1 ILE 100 H -0.11 0.69 -0.12 -0.55 8.25 8.16 1z88A1 ILE 100 HA 0.03 0.02 0.37 -0.75 4.18 3.84 1z88A1 ILE 100 HB -0.18 0.11 0.11 -0.04 1.89 1.90 1z88A1 ILE 100 HG12 -0.76 -0.02 -0.05 -0.04 1.49 0.61 1z88A1 ILE 100 HG13 -0.70 -0.01 0.03 -0.04 1.21 0.48 1z88A1 ILE 100 HG23 -0.06 0.01 -0.16 -0.04 0.93 0.68 1z88A1 ILE 100 HD13 -0.94 -0.03 -0.10 -0.04 0.88 -0.22 1z88A1 ASP 101 H 0.01 0.53 -0.13 -0.55 8.40 8.27 1z88A1 ASP 101 HA 0.04 0.07 0.41 -0.75 4.63 4.40 1z88A1 ASP 101 HB2 0.02 0.03 0.18 -0.04 2.71 2.89 1z88A1 ASP 101 HB3 0.02 -0.06 0.01 -0.04 2.70 2.63 1z88A1 MET 102 H -0.01 0.48 -0.27 -0.55 8.47 8.13 1z88A1 MET 102 HA -0.03 -0.01 0.38 -0.75 4.52 4.10 1z88A1 MET 102 HB2 -0.06 0.04 0.14 -0.04 2.15 2.23 1z88A1 MET 102 HB3 -0.15 0.17 0.18 -0.04 2.03 2.19 1z88A1 MET 102 HG2 -0.08 -0.02 0.02 -0.04 2.63 2.51 1z88A1 MET 102 HG3 -0.09 -0.09 -0.02 -0.04 2.56 2.32 1z88A1 MET 102 HE3 -0.21 -0.02 -0.09 -0.04 2.10 1.74 1z88A1 HIS 103 H 0.05 0.55 -0.09 -0.55 8.41 8.38 1z88A1 HIS 103 HA 0.05 0.04 0.46 -0.75 4.63 4.42 1z88A1 HIS 103 HB2 0.09 0.06 0.08 -0.04 3.26 3.45 1z88A1 HIS 103 HB3 0.08 0.00 -0.09 -0.04 3.20 3.15 1z88A1 HIS 103 HD2 0.23 -0.02 -0.17 -0.04 6.97 6.97 1z88A1 HIS 103 HE1 0.08 0.02 -0.11 -0.04 7.75 7.71 1z88A1 VAL 104 H 0.08 0.62 -0.16 -0.55 8.24 8.24 1z88A1 VAL 104 HA 0.05 0.09 0.46 -0.75 4.13 3.98 1z88A1 VAL 104 HB 0.04 0.09 0.21 -0.04 2.12 2.41 1z88A1 VAL 104 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 1z88A1 VAL 104 HG23 0.04 0.05 0.03 -0.04 0.95 1.03 1z88A1 ARG 105 H 0.03 0.57 -0.13 -0.55 8.46 8.38 1z88A1 ARG 105 HA 0.02 -0.01 0.41 -0.75 4.34 4.01 1z88A1 ARG 105 HB2 0.00 0.16 0.15 -0.04 1.90 2.16 1z88A1 ARG 105 HB3 0.01 -0.08 0.03 -0.04 1.80 1.71 1z88A1 ARG 105 HG2 0.01 -0.06 0.05 -0.04 1.67 1.63 1z88A1 ARG 105 HG3 0.01 0.29 0.04 -0.04 1.67 1.96 1z88A1 ARG 105 HD2 0.00 -0.03 0.00 -0.04 3.22 3.15 1z88A1 ARG 105 HD3 0.00 -0.07 -0.03 -0.04 3.22 3.09 1z88A1 ARG 106 H 0.03 0.29 -0.32 -0.55 8.46 7.90 1z88A1 ARG 106 HA 0.02 0.03 0.49 -0.75 4.34 4.13 1z88A1 ARG 106 HB2 0.08 0.06 0.15 -0.04 1.90 2.14 1z88A1 ARG 106 HB3 0.06 0.01 0.03 -0.04 1.80 1.85 1z88A1 ARG 106 HG2 0.01 -0.02 0.01 -0.04 1.67 1.64 1z88A1 ARG 106 HG3 -0.01 0.05 0.03 -0.04 1.67 1.69 1z88A1 ARG 106 HD2 -0.01 -0.03 -0.05 -0.04 3.22 3.09 1z88A1 ARG 106 HD3 -0.06 -0.07 -0.08 -0.04 3.22 2.96 1z88A1 GLY 107 H 0.04 0.32 -0.48 -0.55 8.43 7.77 1z88A1 GLY 107 HA2 0.03 0.03 0.31 -0.51 4.01 3.87 1z88A1 GLY 107 HA3 0.03 0.03 0.58 -0.51 4.01 4.13 1z88A1 ASP 108 H 0.08 0.33 -0.01 -0.55 8.40 8.26 1z88A1 ASP 108 HA 0.05 -0.03 0.56 -0.75 4.63 4.46 1z88A1 ASP 108 HB2 0.13 -0.08 -0.04 -0.04 2.71 2.69 1z88A1 ASP 108 HB3 0.05 0.15 0.07 -0.04 2.70 2.93 1z88A1 SER 109 H 0.03 0.66 0.34 -0.55 8.46 8.94 1z88A1 SER 109 HA -0.09 0.18 0.79 -0.75 4.49 4.62 1z88A1 SER 109 HB2 0.08 -0.09 0.12 -0.04 3.95 4.02 1z88A1 SER 109 HB3 -0.19 0.01 -0.04 -0.04 3.93 3.67 1z88A1 ILE 110 H -0.20 0.58 0.26 -0.55 8.25 8.35 1z88A1 ILE 110 HA -0.12 0.20 0.99 -0.75 4.18 4.50 1z88A1 ILE 110 HB -0.18 0.07 0.07 -0.04 1.89 1.81 1z88A1 ILE 110 HG12 0.01 -0.05 -0.17 -0.04 1.49 1.24 1z88A1 ILE 110 HG13 -0.04 0.11 -0.30 -0.04 1.21 0.94 1z88A1 ILE 110 HG23 -0.53 -0.05 -0.20 -0.04 0.93 0.11 1z88A1 ILE 110 HD13 -0.04 -0.03 -0.09 -0.04 0.88 0.68 1z88A1 TYR 111 H -0.02 0.61 0.44 -0.55 8.29 8.76 1z88A1 TYR 111 HA -0.10 0.20 0.90 -0.75 4.56 4.80 1z88A1 TYR 111 HB2 -0.03 -0.02 -0.00 -0.04 3.06 2.97 1z88A1 TYR 111 HB3 -0.05 -0.07 -0.11 -0.04 2.98 2.71 1z88A1 TYR 111 HD2 -0.05 0.01 -0.12 -0.04 7.15 6.96 1z88A1 TYR 111 HE2 -0.00 0.01 -0.08 -0.04 6.85 6.73 1z88A1 PHE 112 H 0.17 0.31 0.11 -0.55 8.34 8.38 1z88A1 PHE 112 HA 0.13 0.28 1.00 -0.75 4.62 5.27 1z88A1 PHE 112 HB2 -0.04 -0.03 0.14 -0.04 3.15 3.17 1z88A1 PHE 112 HB3 -0.02 -0.08 -0.03 -0.04 3.06 2.88 1z88A1 PHE 112 HD2 -0.03 0.09 -0.08 -0.04 7.28 7.22 1z88A1 PHE 112 HE2 -0.32 0.02 -0.11 -0.04 7.38 6.92 1z88A1 PHE 112 HZ -0.39 0.05 -0.13 -0.04 7.32 6.80 1z88A1 VAL 113 H 0.25 0.60 0.22 -0.55 8.24 8.76 1z88A1 VAL 113 HA -0.08 0.31 1.06 -0.75 4.13 4.67 1z88A1 VAL 113 HB 0.31 -0.04 0.02 -0.04 2.12 2.36 1z88A1 VAL 113 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.74 1z88A1 VAL 113 HG23 0.01 0.02 -0.25 -0.04 0.95 0.69 1z88A1 THR 114 H -0.17 0.81 0.42 -0.55 8.28 8.80 1z88A1 THR 114 HA 0.06 0.09 1.16 -0.75 4.39 4.95 1z88A1 THR 114 HB -0.07 -0.00 -0.07 -0.04 4.32 4.13 1z88A1 THR 114 HG23 -0.55 0.09 -0.06 -0.04 1.22 0.66 1z88A1 GLY 115 H 0.08 0.05 0.21 -0.55 8.43 8.22 1z88A1 GLY 115 HA2 0.04 0.35 0.77 -0.51 4.01 4.65 1z88A1 GLY 115 HA3 0.06 -0.04 0.35 -0.51 4.01 3.87 1z88A1 ARG 116 H 0.03 -0.12 -0.20 -0.55 8.46 7.61 1z88A1 ARG 116 HA -0.29 0.03 0.41 -0.75 4.34 3.73 1z88A1 ARG 116 HB2 0.14 -0.01 -0.04 -0.04 1.90 1.94 1z88A1 ARG 116 HB3 -0.11 0.15 -0.03 -0.04 1.80 1.77 1z88A1 ARG 116 HG2 0.71 0.03 0.03 -0.04 1.67 2.39 1z88A1 ARG 116 HG3 0.26 -0.16 0.06 -0.04 1.67 1.79 1z88A1 ARG 116 HD2 0.25 0.02 -0.04 -0.04 3.22 3.41 1z88A1 ARG 116 HD3 0.52 0.07 -0.05 -0.04 3.22 3.71 1z88A1 SER 117 H -2.38 0.05 0.15 -0.55 8.46 5.73 1z88A1 SER 117 HA -0.46 0.07 0.43 -0.75 4.49 3.77 1z88A1 SER 117 HB2 -2.24 -0.09 0.06 -0.04 3.95 1.65 1z88A1 SER 117 HB3 -0.61 0.09 -0.02 -0.04 3.93 3.35 1z88A1 GLN 118 H -0.28 0.09 0.12 -0.55 8.47 7.85 1z88A1 GLN 118 HA -1.05 0.05 0.48 -0.75 4.36 3.09 1z88A1 GLN 118 HB2 -0.28 0.03 0.05 -0.04 2.15 1.91 1z88A1 GLN 118 HB3 -0.23 -0.05 0.05 -0.04 2.02 1.75 1z88A1 GLN 118 HG2 -0.30 0.02 -0.27 -0.04 2.40 1.80 1z88A1 GLN 118 HG3 -0.77 -0.00 0.02 -0.04 2.39 1.60 1z88A1 GLN 118 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 1z88A1 GLN 118 HE22 -0.18 0.03 -0.00 -0.04 7.69 7.50 1z88A1 THR 119 H -0.60 0.19 0.12 -0.55 8.28 7.44 1z88A1 THR 119 HA -0.18 0.16 0.80 -0.75 4.39 4.41 1z88A1 THR 119 HB -0.12 -0.11 0.08 -0.04 4.32 4.14 1z88A1 THR 119 HG23 -0.09 0.04 -0.35 -0.04 1.22 0.77 1z88A1 LYS 120 H -0.10 0.10 0.11 -0.55 8.42 7.98 1z88A1 LYS 120 HA -0.09 0.07 0.37 -0.75 4.32 3.92 1z88A1 LYS 120 HB2 -0.06 -0.07 0.15 -0.04 1.87 1.85 1z88A1 LYS 120 HB3 -0.05 0.04 -0.01 -0.04 1.79 1.73 1z88A1 LYS 120 HG2 -0.06 -0.03 0.08 -0.04 1.46 1.40 1z88A1 LYS 120 HG3 -0.04 0.01 0.04 -0.04 1.46 1.42 1z88A1 LYS 120 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 1z88A1 LYS 120 HD3 -0.06 0.02 0.01 -0.04 1.68 1.61 1z88A1 LYS 120 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1z88A1 LYS 120 HE3 -0.03 -0.00 0.00 -0.04 2.99 2.92 1z88A1 THR 121 H -0.08 0.06 -0.05 -0.55 8.28 7.66 1z88A1 THR 121 HA -0.04 0.26 0.91 -0.75 4.39 4.76 1z88A1 THR 121 HB -0.02 -0.00 0.06 -0.04 4.32 4.32 1z88A1 THR 121 HG23 -0.03 0.00 -0.12 -0.04 1.22 1.03 1z88A1 GLU 122 H -0.01 0.31 0.18 -0.55 8.60 8.55 1z88A1 GLU 122 HA 0.01 0.26 0.55 -0.75 4.29 4.35 1z88A1 GLU 122 HB2 0.16 -0.17 0.19 -0.04 2.09 2.23 1z88A1 GLU 122 HB3 0.01 0.17 -0.08 -0.04 1.99 2.05 1z88A1 GLU 122 HG2 0.29 0.09 -0.06 -0.04 2.34 2.62 1z88A1 GLU 122 HG3 0.06 0.05 -0.01 -0.04 2.34 2.40 1z88A1 THR 123 H 0.03 0.72 0.39 -0.55 8.28 8.87 1z88A1 THR 123 HA 0.02 0.22 0.94 -0.75 4.39 4.81 1z88A1 THR 123 HB 0.01 -0.00 0.13 -0.04 4.32 4.42 1z88A1 THR 123 HG23 0.00 0.04 -0.10 -0.04 1.22 1.12 1z88A1 VAL 124 H 0.07 0.19 0.05 -0.55 8.24 8.00 1z88A1 VAL 124 HA 0.02 0.09 0.44 -0.75 4.13 3.92 1z88A1 VAL 124 HB 0.04 0.01 0.09 -0.04 2.12 2.22 1z88A1 VAL 124 HG13 -0.03 0.01 -0.08 -0.04 0.97 0.83 1z88A1 VAL 124 HG23 0.12 0.03 0.11 -0.04 0.95 1.17 1z88A1 SER 125 H 0.02 0.15 -0.11 -0.55 8.46 7.98 1z88A1 SER 125 HA -0.07 0.09 0.38 -0.75 4.49 4.13 1z88A1 SER 125 HB2 0.02 0.06 0.04 -0.04 3.95 4.03 1z88A1 SER 125 HB3 0.01 0.14 0.01 -0.04 3.93 4.04 1z88A1 LYS 126 H -0.01 0.05 -0.51 -0.55 8.42 7.41 1z88A1 LYS 126 HA -0.02 0.10 0.42 -0.75 4.32 4.08 1z88A1 LYS 126 HB2 -0.00 0.01 0.07 -0.04 1.87 1.90 1z88A1 LYS 126 HB3 -0.01 0.12 0.13 -0.04 1.79 2.00 1z88A1 LYS 126 HG2 -0.01 0.00 -0.03 -0.04 1.46 1.38 1z88A1 LYS 126 HG3 -0.02 0.01 -0.34 -0.04 1.46 1.07 1z88A1 LYS 126 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 1z88A1 LYS 126 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 1z88A1 LYS 126 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.91 1z88A1 LYS 126 HE3 -0.02 -0.00 -0.04 -0.04 2.99 2.88 1z88A1 THR 127 H -0.02 0.40 -0.05 -0.55 8.28 8.06 1z88A1 THR 127 HA -0.06 0.05 0.40 -0.75 4.39 4.03 1z88A1 THR 127 HB -0.02 0.02 0.14 -0.04 4.32 4.42 1z88A1 THR 127 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.05 1z88A1 LEU 128 H -0.09 0.55 -0.17 -0.55 8.37 8.11 1z88A1 LEU 128 HA 0.01 0.01 0.35 -0.75 4.35 3.97 1z88A1 LEU 128 HB2 -0.27 0.09 0.09 -0.04 1.64 1.51 1z88A1 LEU 128 HB3 -0.50 0.02 -0.07 -0.04 1.64 1.05 1z88A1 LEU 128 HG -0.20 0.09 -0.01 -0.04 1.64 1.48 1z88A1 LEU 128 HD13 -0.91 -0.03 -0.10 -0.04 0.93 -0.16 1z88A1 LEU 128 HD23 -0.19 -0.02 -0.09 -0.04 0.89 0.56 1z88A1 ALA 129 H -0.05 0.48 -0.12 -0.55 8.40 8.16 1z88A1 ALA 129 HA 0.04 -0.00 0.33 -0.75 4.34 3.95 1z88A1 ALA 129 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 1z88A1 ASP 130 H -0.07 0.47 -0.26 -0.55 8.40 8.00 1z88A1 ASP 130 HA -0.13 0.06 0.48 -0.75 4.63 4.28 1z88A1 ASP 130 HB2 -0.11 0.03 0.16 -0.04 2.71 2.75 1z88A1 ASP 130 HB3 -0.12 -0.03 0.00 -0.04 2.70 2.50 1z88A1 ASN 131 H -0.20 0.61 0.07 -0.55 8.53 8.47 1z88A1 ASN 131 HA -0.35 0.01 0.41 -0.75 4.76 4.07 1z88A1 ASN 131 HB2 -0.45 0.06 0.15 -0.04 2.88 2.60 1z88A1 ASN 131 HB3 -0.70 -0.07 0.01 -0.04 2.79 1.98 1z88A1 ASN 131 HD21 -0.14 -0.00 0.05 -0.04 7.03 6.90 1z88A1 ASN 131 HD22 -0.21 -0.00 0.07 -0.04 7.74 7.55 1z88A1 PHE 132 H -0.09 0.53 -0.24 -0.55 8.34 7.99 1z88A1 PHE 132 HA 0.02 0.14 0.76 -0.75 4.62 4.79 1z88A1 PHE 132 HB2 -0.03 0.10 -0.02 -0.04 3.15 3.16 1z88A1 PHE 132 HB3 0.00 -0.02 0.07 -0.04 3.06 3.06 1z88A1 PHE 132 HD2 -0.07 0.08 -0.01 -0.04 7.28 7.24 1z88A1 PHE 132 HE2 -0.07 -0.05 -0.08 -0.04 7.38 7.14 1z88A1 PHE 132 HZ -0.02 0.12 0.11 -0.04 7.32 7.49 1z88A1 HIS 133 H -0.37 0.34 -0.50 -0.55 8.41 7.33 1z88A1 HIS 133 HA 0.02 0.07 0.34 -0.75 4.63 4.31 1z88A1 HIS 133 HB2 0.04 0.05 0.00 -0.04 3.26 3.31 1z88A1 HIS 133 HB3 0.02 -0.08 0.12 -0.04 3.20 3.21 1z88A1 HIS 133 HD2 -0.01 -0.07 0.03 -0.04 6.97 6.87 1z88A1 HIS 133 HE1 -0.05 -0.05 0.03 -0.04 7.75 7.64 1z88A1 ILE 134 H 0.08 0.28 -0.10 -0.55 8.25 7.96 1z88A1 ILE 134 HA 0.08 0.20 0.60 -0.75 4.18 4.31 1z88A1 ILE 134 HB 0.08 -0.12 0.04 -0.04 1.89 1.85 1z88A1 ILE 134 HG12 0.10 0.10 -0.16 -0.04 1.49 1.49 1z88A1 ILE 134 HG13 0.17 -0.04 -0.24 -0.04 1.21 1.06 1z88A1 ILE 134 HG23 0.04 0.04 -0.20 -0.04 0.93 0.77 1z88A1 ILE 134 HD13 0.19 -0.03 -0.17 -0.04 0.88 0.83 1z88A1 PRO 135 HA 0.03 0.03 0.43 -0.51 4.44 4.42 1z88A1 PRO 135 HB2 0.02 -0.04 0.05 -0.04 2.28 2.27 1z88A1 PRO 135 HB3 0.02 -0.00 0.12 -0.04 2.02 2.12 1z88A1 PRO 135 HG2 0.03 0.08 0.09 -0.04 2.03 2.20 1z88A1 PRO 135 HG3 0.04 0.07 0.09 -0.04 2.03 2.19 1z88A1 PRO 135 HD2 0.04 0.07 0.21 -0.04 3.68 3.96 1z88A1 PRO 135 HD3 0.06 0.42 0.39 -0.04 3.65 4.47 1z88A1 ALA 136 H 0.02 0.14 0.18 -0.55 8.40 8.19 1z88A1 ALA 136 HA 0.01 0.09 0.39 -0.75 4.34 4.08 1z88A1 ALA 136 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 1z88A1 ALA 137 H 0.01 0.01 -0.21 -0.55 8.40 7.66 1z88A1 ALA 137 HA 0.00 0.08 0.36 -0.75 4.34 4.03 1z88A1 ALA 137 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 1z88A1 ASN 138 H -0.00 0.31 -0.44 -0.55 8.53 7.85 1z88A1 ASN 138 HA -0.05 0.26 1.02 -0.75 4.76 5.24 1z88A1 ASN 138 HB2 -0.00 -0.04 0.00 -0.04 2.88 2.80 1z88A1 ASN 138 HB3 -0.02 0.07 0.14 -0.04 2.79 2.94 1z88A1 ASN 138 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.92 1z88A1 ASN 138 HD22 0.01 0.48 -0.10 -0.04 7.74 8.09 1z88A1 MET 139 H -0.01 0.24 -0.06 -0.55 8.47 8.10 1z88A1 MET 139 HA -0.02 0.05 0.54 -0.75 4.52 4.34 1z88A1 MET 139 HB2 0.03 0.06 -0.08 -0.04 2.15 2.11 1z88A1 MET 139 HB3 0.01 0.01 0.02 -0.04 2.03 2.03 1z88A1 MET 139 HG2 0.03 -0.06 -0.09 -0.04 2.63 2.46 1z88A1 MET 139 HG3 0.04 -0.02 -0.26 -0.04 2.56 2.28 1z88A1 MET 139 HE3 0.07 -0.01 -0.01 -0.04 2.10 2.11 1z88A1 ASN 140 H 0.01 0.20 0.20 -0.55 8.53 8.39 1z88A1 ASN 140 HA -0.03 0.14 0.69 -0.75 4.76 4.81 1z88A1 ASN 140 HB2 -0.28 0.03 0.15 -0.04 2.88 2.74 1z88A1 ASN 140 HB3 -0.00 -0.02 0.02 -0.04 2.79 2.75 1z88A1 ASN 140 HD21 -0.57 -0.05 -0.23 -0.04 7.03 6.13 1z88A1 ASN 140 HD22 -0.79 0.55 -0.15 -0.04 7.74 7.31 1z88A1 PRO 141 HA 0.04 -0.11 0.45 -0.51 4.44 4.31 1z88A1 PRO 141 HB2 0.04 0.09 0.02 -0.04 2.28 2.38 1z88A1 PRO 141 HB3 0.03 -0.02 0.12 -0.04 2.02 2.11 1z88A1 PRO 141 HG2 0.03 0.05 0.04 -0.04 2.03 2.11 1z88A1 PRO 141 HG3 0.04 0.04 0.07 -0.04 2.03 2.13 1z88A1 PRO 141 HD2 0.04 0.16 0.21 -0.04 3.68 4.04 1z88A1 PRO 141 HD3 0.03 0.13 0.13 -0.04 3.65 3.90 1z88A1 VAL 142 H 0.02 -0.09 0.19 -0.55 8.24 7.81 1z88A1 VAL 142 HA 0.02 0.13 0.48 -0.75 4.13 4.01 1z88A1 VAL 142 HB -0.08 -0.09 0.08 -0.04 2.12 1.98 1z88A1 VAL 142 HG13 -0.54 -0.01 -0.23 -0.04 0.97 0.16 1z88A1 VAL 142 HG23 -0.09 -0.03 -0.01 -0.04 0.95 0.79 1z88A1 ILE 143 H -0.17 0.76 0.44 -0.55 8.25 8.72 1z88A1 ILE 143 HA -0.30 0.17 0.86 -0.75 4.18 4.16 1z88A1 ILE 143 HB -0.38 -0.06 0.18 -0.04 1.89 1.59 1z88A1 ILE 143 HG12 -0.65 0.04 -0.05 -0.04 1.49 0.78 1z88A1 ILE 143 HG13 -0.20 0.14 -0.06 -0.04 1.21 1.05 1z88A1 ILE 143 HG23 -1.51 -0.02 -0.21 -0.04 0.93 -0.86 1z88A1 ILE 143 HD13 -0.44 -0.01 -0.10 -0.04 0.88 0.28 1z88A1 PHE 144 H 0.10 0.24 0.11 -0.55 8.34 8.23 1z88A1 PHE 144 HA -0.06 0.13 0.91 -0.75 4.62 4.84 1z88A1 PHE 144 HB2 -0.05 -0.01 0.15 -0.04 3.15 3.20 1z88A1 PHE 144 HB3 -0.08 0.10 -0.04 -0.04 3.06 3.00 1z88A1 PHE 144 HD2 -0.11 0.22 -0.20 -0.04 7.28 7.16 1z88A1 PHE 144 HE2 -0.06 -0.00 -0.13 -0.04 7.38 7.14 1z88A1 PHE 144 HZ -0.03 -0.11 -0.04 -0.04 7.32 7.10 1z88A1 ALA 145 H 0.02 0.48 0.26 -0.55 8.40 8.62 1z88A1 ALA 145 HA 0.34 0.28 0.73 -0.75 4.34 4.93 1z88A1 ALA 145 HB3 0.16 -0.07 -0.10 -0.04 1.41 1.35 1z88A1 GLY 146 H 0.14 0.59 0.11 -0.55 8.43 8.73 1z88A1 GLY 146 HA2 0.04 0.07 0.52 -0.51 4.01 4.13 1z88A1 GLY 146 HA3 0.04 0.06 0.24 -0.51 4.01 3.83 1z88A1 ASP 147 H 0.01 0.19 0.07 -0.55 8.40 8.12 1z88A1 ASP 147 HA -0.00 0.15 0.53 -0.75 4.63 4.56 1z88A1 ASP 147 HB2 0.00 0.02 0.09 -0.04 2.71 2.78 1z88A1 ASP 147 HB3 -0.00 0.05 0.18 -0.04 2.70 2.89 1z88A1 LYS 148 H 0.01 0.06 -0.70 -0.55 8.42 7.23 1z88A1 LYS 148 HA -0.01 0.25 0.79 -0.75 4.32 4.59 1z88A1 LYS 148 HB2 -0.00 -0.04 0.04 -0.04 1.87 1.84 1z88A1 LYS 148 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 1z88A1 LYS 148 HG2 -0.01 0.08 -0.06 -0.04 1.46 1.43 1z88A1 LYS 148 HG3 -0.01 -0.13 -0.11 -0.04 1.46 1.17 1z88A1 LYS 148 HD2 -0.04 -0.00 -0.03 -0.04 1.69 1.58 1z88A1 LYS 148 HD3 -0.03 0.03 -0.02 -0.04 1.68 1.63 1z88A1 LYS 148 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.93 1z88A1 LYS 148 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.85 1z88A1 PRO 149 HA -0.03 0.11 0.33 -0.51 4.44 4.35 1z88A1 PRO 149 HB2 -0.02 -0.00 0.02 -0.04 2.28 2.24 1z88A1 PRO 149 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 1z88A1 PRO 149 HG2 -0.01 0.03 0.09 -0.04 2.03 2.09 1z88A1 PRO 149 HG3 -0.02 0.06 0.09 -0.04 2.03 2.13 1z88A1 PRO 149 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 1z88A1 PRO 149 HD3 -0.01 0.25 0.30 -0.04 3.65 4.15 1z88A1 GLU 150 H -0.01 -0.10 -0.74 -0.55 8.60 7.20 1z88A1 GLU 150 HA -0.01 0.14 0.66 -0.75 4.29 4.33 1z88A1 GLU 150 HB2 0.00 -0.02 -0.08 -0.04 2.09 1.96 1z88A1 GLU 150 HB3 -0.00 0.02 0.05 -0.04 1.99 2.01 1z88A1 GLU 150 HG2 -0.01 -0.08 -0.06 -0.04 2.34 2.15 1z88A1 GLU 150 HG3 -0.01 0.01 -0.04 -0.04 2.34 2.26 1z88A1 GLN 151 H 0.01 0.51 0.04 -0.55 8.47 8.49 1z88A1 GLN 151 HA 0.11 0.17 0.87 -0.75 4.36 4.77 1z88A1 GLN 151 HB2 0.06 -0.09 -0.02 -0.04 2.15 2.06 1z88A1 GLN 151 HB3 0.18 0.07 0.16 -0.04 2.02 2.39 1z88A1 GLN 151 HG2 0.09 0.09 -0.06 -0.04 2.40 2.49 1z88A1 GLN 151 HG3 0.03 -0.13 -0.14 -0.04 2.39 2.11 1z88A1 GLN 151 HE21 0.01 -0.05 -0.15 -0.04 6.97 6.74 1z88A1 GLN 151 HE22 0.06 0.07 -0.08 -0.04 7.69 7.71 1z88A1 ASN 152 H 0.20 0.17 0.21 -0.55 8.53 8.56 1z88A1 ASN 152 HA -0.18 0.17 0.81 -0.75 4.76 4.80 1z88A1 ASN 152 HB2 -1.22 0.00 0.08 -0.04 2.88 1.70 1z88A1 ASN 152 HB3 -0.84 -0.05 -0.01 -0.04 2.79 1.84 1z88A1 ASN 152 HD21 -0.49 0.04 -0.07 -0.04 7.03 6.48 1z88A1 ASN 152 HD22 -1.30 -0.00 -0.08 -0.04 7.74 6.31 1z88A1 THR 153 H -0.12 0.12 0.12 -0.55 8.28 7.84 1z88A1 THR 153 HA 0.04 0.12 0.39 -0.75 4.39 4.19 1z88A1 THR 153 HB -0.02 -0.08 0.08 -0.04 4.32 4.26 1z88A1 THR 153 HG23 -0.04 0.05 -0.01 -0.04 1.22 1.18 1z88A1 ARG 154 H 0.03 0.16 0.06 -0.55 8.46 8.15 1z88A1 ARG 154 HA 0.12 0.12 0.32 -0.75 4.34 4.15 1z88A1 ARG 154 HB2 0.01 0.01 0.02 -0.04 1.90 1.90 1z88A1 ARG 154 HB3 -0.05 -0.03 0.06 -0.04 1.80 1.74 1z88A1 ARG 154 HG2 -0.29 0.05 -0.30 -0.04 1.67 1.09 1z88A1 ARG 154 HG3 -0.21 0.02 -0.09 -0.04 1.67 1.35 1z88A1 ARG 154 HD2 -0.07 0.03 -0.10 -0.04 3.22 3.04 1z88A1 ARG 154 HD3 -0.29 0.05 -0.10 -0.04 3.22 2.85 1z88A1 VAL 155 H -0.06 0.05 -0.17 -0.55 8.24 7.52 1z88A1 VAL 155 HA -0.12 0.14 0.26 -0.75 4.13 3.66 1z88A1 VAL 155 HB -0.07 -0.07 0.00 -0.04 2.12 1.93 1z88A1 VAL 155 HG13 -0.08 0.05 -0.19 -0.04 0.97 0.71 1z88A1 VAL 155 HG23 -0.08 0.02 0.02 -0.04 0.95 0.86 1z88A1 GLN 156 H -0.11 -0.00 -0.35 -0.55 8.47 7.46 1z88A1 GLN 156 HA -0.15 0.11 0.35 -0.75 4.36 3.91 1z88A1 GLN 156 HB2 -0.35 0.05 0.03 -0.04 2.15 1.84 1z88A1 GLN 156 HB3 -0.35 0.07 -0.02 -0.04 2.02 1.69 1z88A1 GLN 156 HG2 -0.15 0.08 0.00 -0.04 2.40 2.30 1z88A1 GLN 156 HG3 -0.13 -0.13 0.03 -0.04 2.39 2.11 1z88A1 GLN 156 HE21 -0.13 0.07 0.00 -0.04 6.97 6.87 1z88A1 GLN 156 HE22 -0.13 0.03 -0.00 -0.04 7.69 7.54 1z88A1 TRP 157 H -0.01 0.43 -0.30 -0.55 7.97 7.54 1z88A1 TRP 157 HA -0.10 0.05 0.38 -0.75 4.62 4.19 1z88A1 TRP 157 HB2 -0.11 0.09 0.05 -0.04 3.23 3.22 1z88A1 TRP 157 HB3 -0.11 -0.01 -0.12 -0.04 3.23 2.95 1z88A1 TRP 157 HD1 -0.04 -0.01 -0.29 -0.04 7.22 6.84 1z88A1 TRP 157 HE1 0.00 0.02 0.02 -0.04 10.20 10.20 1z88A1 TRP 157 HE3 -0.10 -0.01 -0.00 -0.04 7.59 7.43 1z88A1 TRP 157 HZ2 0.01 0.01 0.02 -0.04 7.44 7.44 1z88A1 TRP 157 HZ3 -0.03 0.04 -0.05 -0.04 7.13 7.05 1z88A1 TRP 157 HH2 0.01 0.03 -0.02 -0.04 7.19 7.16 1z88A1 LEU 158 H -0.00 0.43 -0.23 -0.55 8.37 8.03 1z88A1 LEU 158 HA -0.07 -0.00 0.29 -0.75 4.35 3.81 1z88A1 LEU 158 HB2 -0.12 0.12 0.05 -0.04 1.64 1.65 1z88A1 LEU 158 HB3 -0.13 0.05 -0.10 -0.04 1.64 1.42 1z88A1 LEU 158 HG -0.26 0.18 -0.13 -0.04 1.64 1.39 1z88A1 LEU 158 HD13 -0.40 0.00 -0.28 -0.04 0.93 0.22 1z88A1 LEU 158 HD23 -0.45 -0.03 -0.16 -0.04 0.89 0.21 1z88A1 GLN 159 H -0.07 0.43 -0.19 -0.55 8.47 8.10 1z88A1 GLN 159 HA -0.06 0.11 0.41 -0.75 4.36 4.06 1z88A1 GLN 159 HB2 -0.09 0.02 0.13 -0.04 2.15 2.17 1z88A1 GLN 159 HB3 -0.07 -0.01 -0.01 -0.04 2.02 1.88 1z88A1 GLN 159 HG2 -0.06 0.07 0.02 -0.04 2.40 2.38 1z88A1 GLN 159 HG3 -0.08 0.09 0.03 -0.04 2.39 2.39 1z88A1 GLN 159 HE21 -0.06 -0.05 -0.04 -0.04 6.97 6.78 1z88A1 GLN 159 HE22 -0.06 0.03 -0.02 -0.04 7.69 7.60 1z88A1 GLU 160 H -0.07 0.66 -0.07 -0.55 8.60 8.57 1z88A1 GLU 160 HA -0.06 -0.00 0.38 -0.75 4.29 3.84 1z88A1 GLU 160 HB2 -0.21 0.01 0.09 -0.04 2.09 1.94 1z88A1 GLU 160 HB3 0.05 0.01 0.16 -0.04 1.99 2.17 1z88A1 GLU 160 HG2 -0.16 -0.08 -0.05 -0.04 2.34 2.01 1z88A1 GLU 160 HG3 0.08 0.04 -0.22 -0.04 2.34 2.20 1z88A1 LYS 161 H -0.02 0.56 -0.20 -0.55 8.42 8.21 1z88A1 LYS 161 HA -0.07 0.10 0.53 -0.75 4.32 4.13 1z88A1 LYS 161 HB2 -0.34 0.02 -0.04 -0.04 1.87 1.47 1z88A1 LYS 161 HB3 -0.72 -0.02 0.04 -0.04 1.79 1.05 1z88A1 LYS 161 HG2 0.08 0.01 -0.02 -0.04 1.46 1.48 1z88A1 LYS 161 HG3 -0.61 -0.08 -0.07 -0.04 1.46 0.66 1z88A1 LYS 161 HD2 -0.23 0.03 -0.05 -0.04 1.69 1.40 1z88A1 LYS 161 HD3 0.00 0.06 -0.18 -0.04 1.68 1.52 1z88A1 LYS 161 HE2 0.40 -0.05 -0.08 -0.04 2.99 3.21 1z88A1 LYS 161 HE3 -0.01 -0.02 -0.06 -0.04 2.99 2.85 1z88A1 ASN 162 H -0.05 0.31 -0.78 -0.55 8.53 7.46 1z88A1 ASN 162 HA -0.04 0.06 0.31 -0.75 4.76 4.35 1z88A1 ASN 162 HB2 -0.01 0.03 -0.06 -0.04 2.88 2.79 1z88A1 ASN 162 HB3 -0.00 0.05 -0.00 -0.04 2.79 2.79 1z88A1 ASN 162 HD21 -0.00 -0.04 0.04 -0.04 7.03 6.99 1z88A1 ASN 162 HD22 0.01 -0.01 0.06 -0.04 7.74 7.76 1z88A1 MET 163 H -0.06 0.43 -0.11 -0.55 8.47 8.19 1z88A1 MET 163 HA -0.00 0.18 0.42 -0.75 4.52 4.36 1z88A1 MET 163 HB2 -0.05 -0.05 -0.01 -0.04 2.15 2.00 1z88A1 MET 163 HB3 -0.00 -0.06 -0.11 -0.04 2.03 1.82 1z88A1 MET 163 HG2 0.04 0.01 -0.37 -0.04 2.63 2.26 1z88A1 MET 163 HG3 -0.14 0.06 -0.24 -0.04 2.56 2.21 1z88A1 MET 163 HE3 -0.25 0.02 -0.25 -0.04 2.10 1.59 1z88A1 ARG 164 H -0.03 0.57 0.42 -0.55 8.46 8.87 1z88A1 ARG 164 HA -0.04 0.18 0.85 -0.75 4.34 4.58 1z88A1 ARG 164 HB2 -0.02 0.00 0.10 -0.04 1.90 1.94 1z88A1 ARG 164 HB3 -0.02 -0.05 0.13 -0.04 1.80 1.81 1z88A1 ARG 164 HG2 -0.00 0.07 0.14 -0.04 1.67 1.84 1z88A1 ARG 164 HG3 0.00 -0.01 0.05 -0.04 1.67 1.66 1z88A1 ARG 164 HD2 -0.02 0.09 -0.64 -0.04 3.22 2.61 1z88A1 ARG 164 HD3 -0.01 -0.00 -0.05 -0.04 3.22 3.12 1z88A1 ILE 165 H -0.09 0.17 0.25 -0.55 8.25 8.03 1z88A1 ILE 165 HA -0.16 0.33 0.93 -0.75 4.18 4.52 1z88A1 ILE 165 HB -0.29 -0.06 0.07 -0.04 1.89 1.57 1z88A1 ILE 165 HG12 -0.12 0.06 -0.03 -0.04 1.49 1.36 1z88A1 ILE 165 HG13 -0.07 -0.06 -0.47 -0.04 1.21 0.56 1z88A1 ILE 165 HG23 -0.71 -0.00 -0.14 -0.04 0.93 0.03 1z88A1 ILE 165 HD13 0.03 -0.00 -0.10 -0.04 0.88 0.77 1z88A1 PHE 166 H -0.20 0.62 0.27 -0.55 8.34 8.47 1z88A1 PHE 166 HA -0.32 0.32 1.05 -0.75 4.62 4.92 1z88A1 PHE 166 HB2 -0.15 0.02 -0.21 -0.04 3.15 2.78 1z88A1 PHE 166 HB3 -0.15 -0.05 0.00 -0.04 3.06 2.82 1z88A1 PHE 166 HD2 -0.08 0.05 -0.14 -0.04 7.28 7.06 1z88A1 PHE 166 HE2 0.00 -0.11 -0.19 -0.04 7.38 7.04 1z88A1 PHE 166 HZ 0.03 -0.03 -0.12 -0.04 7.32 7.16 1z88A1 TYR 167 H -0.78 0.68 0.39 -0.55 8.29 8.03 1z88A1 TYR 167 HA -0.28 0.38 1.01 -0.75 4.56 4.91 1z88A1 TYR 167 HB2 -0.61 -0.06 0.20 -0.04 3.06 2.55 1z88A1 TYR 167 HB3 -0.20 -0.03 0.01 -0.04 2.98 2.73 1z88A1 TYR 167 HD2 -1.00 0.07 -0.10 -0.04 7.15 6.07 1z88A1 TYR 167 HE2 -0.31 0.01 -0.14 -0.04 6.85 6.37 1z88A1 GLY 168 H -0.03 0.65 0.35 -0.55 8.43 8.85 1z88A1 GLY 168 HA2 -0.03 0.01 0.55 -0.51 4.01 4.04 1z88A1 GLY 168 HA3 -0.03 -0.02 0.29 -0.51 4.01 3.75 1z88A1 ASP 169 H 0.07 0.09 0.12 -0.55 8.40 8.14 1z88A1 ASP 169 HA 0.06 0.33 0.88 -0.75 4.63 5.15 1z88A1 ASP 169 HB2 0.07 -0.01 0.09 -0.04 2.71 2.81 1z88A1 ASP 169 HB3 0.08 0.17 -0.11 -0.04 2.70 2.80 1z88A1 SER 170 H 0.09 -0.04 0.02 -0.55 8.46 7.99 1z88A1 SER 170 HA 0.06 0.32 0.86 -0.75 4.49 4.98 1z88A1 SER 170 HB2 0.13 -0.08 0.05 -0.04 3.95 4.01 1z88A1 SER 170 HB3 0.12 -0.04 0.07 -0.04 3.93 4.04 1z88A1 ASP 171 H 0.09 0.25 0.15 -0.55 8.40 8.35 1z88A1 ASP 171 HA 0.19 0.11 0.36 -0.75 4.63 4.54 1z88A1 ASP 171 HB2 0.14 -0.01 0.13 -0.04 2.71 2.93 1z88A1 ASP 171 HB3 0.27 0.07 -0.02 -0.04 2.70 2.98 1z88A1 ASN 172 H 0.08 0.12 -0.17 -0.55 8.53 8.02 1z88A1 ASN 172 HA -0.02 0.12 0.41 -0.75 4.76 4.52 1z88A1 ASN 172 HB2 0.03 0.04 0.04 -0.04 2.88 2.95 1z88A1 ASN 172 HB3 0.05 0.06 0.04 -0.04 2.79 2.90 1z88A1 ASN 172 HD21 0.10 0.00 -0.05 -0.04 7.03 7.05 1z88A1 ASN 172 HD22 0.07 0.05 -0.04 -0.04 7.74 7.78 1z88A1 ASP 173 H 0.08 0.22 -0.60 -0.55 8.40 7.56 1z88A1 ASP 173 HA 0.21 0.08 0.37 -0.75 4.63 4.53 1z88A1 ASP 173 HB2 0.12 0.25 -0.02 -0.04 2.71 3.02 1z88A1 ASP 173 HB3 0.26 0.09 -0.18 -0.04 2.70 2.83 1z88A1 ILE 174 H -0.01 0.31 -0.20 -0.55 8.25 7.80 1z88A1 ILE 174 HA -0.02 0.11 0.37 -0.75 4.18 3.88 1z88A1 ILE 174 HB -0.27 0.06 0.07 -0.04 1.89 1.71 1z88A1 ILE 174 HG12 0.04 0.09 -0.13 -0.04 1.49 1.45 1z88A1 ILE 174 HG13 0.08 -0.07 -0.12 -0.04 1.21 1.06 1z88A1 ILE 174 HG23 -0.12 0.00 -0.13 -0.04 0.93 0.64 1z88A1 ILE 174 HD13 0.01 0.03 -0.35 -0.04 0.88 0.53 1z88A1 THR 175 H -0.28 0.51 -0.02 -0.55 8.28 7.94 1z88A1 THR 175 HA -0.33 0.10 0.40 -0.75 4.39 3.81 1z88A1 THR 175 HB -0.17 0.03 0.01 -0.04 4.32 4.14 1z88A1 THR 175 HG23 -0.57 0.05 0.00 -0.04 1.22 0.66 1z88A1 ALA 176 H -0.10 0.29 -0.56 -0.55 8.40 7.48 1z88A1 ALA 176 HA -0.11 0.00 0.35 -0.75 4.34 3.83 1z88A1 ALA 176 HB3 -0.16 0.05 -0.02 -0.04 1.41 1.24 1z88A1 ALA 177 H -0.08 0.32 -0.29 -0.55 8.40 7.80 1z88A1 ALA 177 HA -0.10 0.05 0.26 -0.75 4.34 3.79 1z88A1 ALA 177 HB3 -0.02 0.05 -0.12 -0.04 1.41 1.28 1z88A1 ARG 178 H -0.11 0.41 -0.21 -0.55 8.46 8.00 1z88A1 ARG 178 HA -0.06 0.11 0.42 -0.75 4.34 4.05 1z88A1 ARG 178 HB2 -0.15 -0.02 0.16 -0.04 1.90 1.85 1z88A1 ARG 178 HB3 -0.08 -0.01 -0.00 -0.04 1.80 1.67 1z88A1 ARG 178 HG2 -0.05 0.03 0.03 -0.04 1.67 1.64 1z88A1 ARG 178 HG3 -0.09 0.01 0.03 -0.04 1.67 1.58 1z88A1 ARG 178 HD2 -0.08 -0.00 -0.05 -0.04 3.22 3.05 1z88A1 ARG 178 HD3 -0.35 -0.08 -0.23 -0.04 3.22 2.51 1z88A1 ASP 179 H -0.09 0.43 -0.32 -0.55 8.40 7.88 1z88A1 ASP 179 HA -0.05 0.04 0.43 -0.75 4.63 4.29 1z88A1 ASP 179 HB2 -0.08 0.08 0.12 -0.04 2.71 2.79 1z88A1 ASP 179 HB3 -0.06 -0.07 0.02 -0.04 2.70 2.55 1z88A1 CYS 180 H -0.08 0.31 -0.34 -0.55 8.50 7.85 1z88A1 CYS 180 HA -0.06 0.08 0.59 -0.75 4.58 4.44 1z88A1 CYS 180 HB2 -0.08 0.03 0.01 -0.04 2.97 2.88 1z88A1 CYS 180 HB3 -0.07 0.04 0.03 -0.04 2.97 2.93 1z88A1 GLY 181 H -0.05 0.28 -0.56 -0.55 8.43 7.55 1z88A1 GLY 181 HA2 -0.04 0.01 0.29 -0.51 4.01 3.76 1z88A1 GLY 181 HA3 -0.03 0.01 0.39 -0.51 4.01 3.86 1z88A1 ILE 182 H -0.05 0.38 -0.20 -0.55 8.25 7.83 1z88A1 ILE 182 HA -0.04 0.26 0.96 -0.75 4.18 4.61 1z88A1 ILE 182 HB -0.05 0.10 -0.06 -0.04 1.89 1.84 1z88A1 ILE 182 HG12 -0.07 -0.01 -0.14 -0.04 1.49 1.23 1z88A1 ILE 182 HG13 -0.05 -0.11 -0.62 -0.04 1.21 0.38 1z88A1 ILE 182 HG23 -0.05 0.09 -0.22 -0.04 0.93 0.71 1z88A1 ILE 182 HD13 -0.05 -0.02 -0.47 -0.04 0.88 0.30 1z88A1 ARG 183 H -0.06 0.55 0.18 -0.55 8.46 8.58 1z88A1 ARG 183 HA -0.06 0.06 0.55 -0.75 4.34 4.13 1z88A1 ARG 183 HB2 -0.05 0.07 0.13 -0.04 1.90 2.00 1z88A1 ARG 183 HB3 -0.10 0.03 0.30 -0.04 1.80 1.99 1z88A1 ARG 183 HG2 -0.11 -0.09 -0.25 -0.04 1.67 1.18 1z88A1 ARG 183 HG3 -0.06 -0.00 -0.04 -0.04 1.67 1.53 1z88A1 ARG 183 HD2 -0.03 0.06 -0.02 -0.04 3.22 3.19 1z88A1 ARG 183 HD3 -0.06 0.01 -0.04 -0.04 3.22 3.09 1z88A1 GLY 184 H -0.06 0.23 0.19 -0.55 8.43 8.25 1z88A1 GLY 184 HA2 -0.08 0.21 0.91 -0.51 4.01 4.54 1z88A1 GLY 184 HA3 -0.04 -0.03 0.33 -0.51 4.01 3.76 1z88A1 ILE 185 H -0.21 0.63 0.29 -0.55 8.25 8.41 1z88A1 ILE 185 HA -0.06 0.21 0.97 -0.75 4.18 4.55 1z88A1 ILE 185 HB -0.19 -0.03 0.00 -0.04 1.89 1.63 1z88A1 ILE 185 HG12 -0.10 0.03 -0.24 -0.04 1.49 1.14 1z88A1 ILE 185 HG13 -0.23 0.02 -0.41 -0.04 1.21 0.54 1z88A1 ILE 185 HG23 0.10 -0.01 -0.23 -0.04 0.93 0.75 1z88A1 ILE 185 HD13 -0.08 0.00 -0.14 -0.04 0.88 0.62 1z88A1 ARG 186 H -0.01 0.66 0.28 -0.55 8.46 8.84 1z88A1 ARG 186 HA 0.03 0.33 0.81 -0.75 4.34 4.76 1z88A1 ARG 186 HB2 0.01 -0.06 0.02 -0.04 1.90 1.82 1z88A1 ARG 186 HB3 -0.03 0.05 0.12 -0.04 1.80 1.90 1z88A1 ARG 186 HG2 -0.01 -0.15 -0.12 -0.04 1.67 1.35 1z88A1 ARG 186 HG3 0.04 0.12 -0.34 -0.04 1.67 1.45 1z88A1 ARG 186 HD2 0.04 0.14 -0.05 -0.04 3.22 3.31 1z88A1 ARG 186 HD3 0.05 0.09 -0.06 -0.04 3.22 3.26 1z88A1 ILE 187 H 0.06 0.49 0.19 -0.55 8.25 8.44 1z88A1 ILE 187 HA 0.08 0.09 0.81 -0.75 4.18 4.41 1z88A1 ILE 187 HB 0.07 -0.15 -0.12 -0.04 1.89 1.65 1z88A1 ILE 187 HG12 0.10 -0.02 -0.23 -0.04 1.49 1.29 1z88A1 ILE 187 HG13 0.07 -0.02 -0.11 -0.04 1.21 1.12 1z88A1 ILE 187 HG23 0.07 0.05 -0.07 -0.04 0.93 0.95 1z88A1 ILE 187 HD13 0.03 0.02 -0.05 -0.04 0.88 0.83 1z88A1 LEU 188 H 0.10 0.10 0.03 -0.55 8.37 8.06 1z88A1 LEU 188 HA 0.09 0.07 0.54 -0.75 4.35 4.30 1z88A1 LEU 188 HB2 0.12 -0.14 -0.22 -0.04 1.64 1.36 1z88A1 LEU 188 HB3 0.13 0.10 -0.13 -0.04 1.64 1.69 1z88A1 LEU 188 HG 0.25 0.08 -0.03 -0.04 1.64 1.90 1z88A1 LEU 188 HD13 0.26 -0.05 -0.01 -0.04 0.93 1.09 1z88A1 LEU 188 HD23 0.20 0.02 -0.06 -0.04 0.89 1.01 1z88A1 ARG 189 H 0.07 0.14 0.22 -0.55 8.46 8.34 1z88A1 ARG 189 HA 0.12 0.11 0.66 -0.75 4.34 4.47 1z88A1 ARG 189 HB2 0.05 -0.00 0.17 -0.04 1.90 2.07 1z88A1 ARG 189 HB3 0.04 0.01 0.21 -0.04 1.80 2.01 1z88A1 ARG 189 HG2 0.10 0.18 -0.07 -0.04 1.67 1.83 1z88A1 ARG 189 HG3 0.10 -0.14 0.12 -0.04 1.67 1.71 1z88A1 ARG 189 HD2 -0.05 0.05 0.05 -0.04 3.22 3.23 1z88A1 ARG 189 HD3 0.01 -0.02 0.04 -0.04 3.22 3.21 1z88A1 ALA 190 H 0.19 0.08 0.24 -0.55 8.40 8.36 1z88A1 ALA 190 HA 0.10 0.06 0.45 -0.75 4.34 4.19 1z88A1 ALA 190 HB3 0.15 0.03 0.17 -0.04 1.41 1.72 1z88A1 ALA 191 H 0.06 0.13 0.20 -0.55 8.40 8.24 1z88A1 ALA 191 HA 0.06 0.15 0.48 -0.75 4.34 4.27 1z88A1 ALA 191 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1z88A1 ASN 192 H 0.06 -0.02 -0.25 -0.55 8.53 7.78 1z88A1 ASN 192 HA 0.05 0.30 0.81 -0.75 4.76 5.16 1z88A1 ASN 192 HB2 0.04 0.02 0.13 -0.04 2.88 3.03 1z88A1 ASN 192 HB3 -0.01 0.02 0.01 -0.04 2.79 2.77 1z88A1 ASN 192 HD21 -0.30 0.00 -0.00 -0.04 7.03 6.69 1z88A1 ASN 192 HD22 -0.10 0.04 0.00 -0.04 7.74 7.64 1z88A1 SER 193 H 0.20 0.38 -0.49 -0.55 8.46 8.01 1z88A1 SER 193 HA 0.16 -0.08 0.45 -0.75 4.49 4.27 1z88A1 SER 193 HB2 0.23 -0.07 0.11 -0.04 3.95 4.18 1z88A1 SER 193 HB3 0.13 0.27 -0.00 -0.04 3.93 4.29 1z88A1 THR 194 H 0.02 -0.01 0.13 -0.55 8.28 7.88 1z88A1 THR 194 HA 0.09 0.27 0.59 -0.75 4.39 4.59 1z88A1 THR 194 HB 0.24 0.05 0.09 -0.04 4.32 4.66 1z88A1 THR 194 HG23 0.07 0.02 -0.03 -0.04 1.22 1.24 1z88A1 TYR 195 H 0.16 -0.04 -0.31 -0.55 8.29 7.55 1z88A1 TYR 195 HA 0.05 0.16 0.65 -0.75 4.56 4.66 1z88A1 TYR 195 HB2 -0.08 -0.10 0.01 -0.04 3.06 2.85 1z88A1 TYR 195 HB3 -0.02 -0.04 0.12 -0.04 2.98 3.00 1z88A1 TYR 195 HD2 0.01 0.03 -0.04 -0.04 7.15 7.11 1z88A1 TYR 195 HE2 0.04 -0.02 -0.05 -0.04 6.85 6.78 1z88A1 LYS 196 H 0.21 0.28 0.05 -0.55 8.42 8.41 1z88A1 LYS 196 HA -0.03 0.16 0.56 -0.75 4.32 4.25 1z88A1 LYS 196 HB2 0.08 0.02 -0.05 -0.04 1.87 1.89 1z88A1 LYS 196 HB3 0.04 -0.06 0.03 -0.04 1.79 1.76 1z88A1 LYS 196 HG2 0.08 -0.07 -0.59 -0.04 1.46 0.84 1z88A1 LYS 196 HG3 0.06 0.02 -0.12 -0.04 1.46 1.38 1z88A1 LYS 196 HD2 0.03 -0.08 -0.02 -0.04 1.69 1.58 1z88A1 LYS 196 HD3 0.02 0.00 -0.21 -0.04 1.68 1.46 1z88A1 LYS 196 HE2 0.05 -0.04 0.00 -0.04 2.99 2.96 1z88A1 LYS 196 HE3 0.07 0.22 -0.18 -0.04 2.99 3.05 1z88A1 PRO 197 HA 0.01 0.05 0.34 -0.51 4.44 4.32 1z88A1 PRO 197 HB2 -0.00 0.11 0.06 -0.04 2.28 2.40 1z88A1 PRO 197 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1z88A1 PRO 197 HG2 -0.02 0.03 -0.05 -0.04 2.03 1.94 1z88A1 PRO 197 HG3 0.01 0.02 0.05 -0.04 2.03 2.07 1z88A1 PRO 197 HD2 0.02 0.07 0.36 -0.04 3.68 4.09 1z88A1 PRO 197 HD3 0.04 0.08 0.12 -0.04 3.65 3.84 1z88A1 LEU 198 H -0.01 0.09 0.13 -0.55 8.37 8.03 1z88A1 LEU 198 HA -0.07 0.14 0.55 -0.75 4.35 4.21 1z88A1 LEU 198 HB2 0.01 -0.05 0.12 -0.04 1.64 1.68 1z88A1 LEU 198 HB3 0.01 0.07 0.10 -0.04 1.64 1.78 1z88A1 LEU 198 HG 0.02 -0.07 0.08 -0.04 1.64 1.63 1z88A1 LEU 198 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 1z88A1 LEU 198 HD23 0.03 0.06 -0.04 -0.04 0.89 0.89 1z88A1 PRO 199 HA -0.02 0.12 0.57 -0.51 4.44 4.60 1z88A1 PRO 199 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.24 1z88A1 PRO 199 HB3 -0.02 -0.07 0.13 -0.04 2.02 2.01 1z88A1 PRO 199 HG2 0.01 0.01 0.13 -0.04 2.03 2.14 1z88A1 PRO 199 HG3 -0.02 0.06 0.13 -0.04 2.03 2.16 1z88A1 PRO 199 HD2 -0.04 0.05 0.29 -0.04 3.68 3.94 1z88A1 PRO 199 HD3 -0.15 0.20 0.21 -0.04 3.65 3.87 1z88A1 GLN 200 H -0.02 0.11 0.09 -0.55 8.47 8.11 1z88A1 GLN 200 HA -0.01 0.19 0.75 -0.75 4.36 4.54 1z88A1 GLN 200 HB2 -0.06 -0.07 0.19 -0.04 2.15 2.16 1z88A1 GLN 200 HB3 -0.06 0.06 0.01 -0.04 2.02 2.00 1z88A1 GLN 200 HG2 -0.02 -0.00 -0.01 -0.04 2.40 2.32 1z88A1 GLN 200 HG3 -0.04 0.01 0.01 -0.04 2.39 2.34 1z88A1 GLN 200 HE21 0.00 0.01 -0.02 -0.04 6.97 6.92 1z88A1 GLN 200 HE22 -0.02 -0.01 -0.03 -0.04 7.69 7.59 1z88A1 ALA 201 H -0.01 0.29 0.01 -0.55 8.40 8.15 1z88A1 ALA 201 HA -0.01 -0.02 0.40 -0.75 4.34 3.95 1z88A1 ALA 201 HB3 -0.06 0.03 -0.01 -0.04 1.41 1.33 1z88A1 GLY 202 H -0.04 0.08 0.13 -0.55 8.43 8.06 1z88A1 GLY 202 HA2 -0.11 0.11 0.33 -0.51 4.01 3.84 1z88A1 GLY 202 HA3 -0.18 0.24 0.69 -0.51 4.01 4.25 1z88A1 ALA 203 H -0.09 0.43 -0.12 -0.55 8.40 8.06 1z88A1 ALA 203 HA -0.19 0.13 0.34 -0.75 4.34 3.87 1z88A1 ALA 203 HB3 -0.33 -0.00 0.10 -0.04 1.41 1.14 1z88A1 PHE 204 H 0.04 -0.09 -0.47 -0.55 8.34 7.26 1z88A1 PHE 204 HA -0.02 0.27 0.86 -0.75 4.62 4.97 1z88A1 PHE 204 HB2 -0.03 -0.09 -0.02 -0.04 3.15 2.98 1z88A1 PHE 204 HB3 -0.02 0.09 0.11 -0.04 3.06 3.20 1z88A1 PHE 204 HD2 -0.01 0.00 -0.03 -0.04 7.28 7.20 1z88A1 PHE 204 HE2 -0.00 -0.04 -0.02 -0.04 7.38 7.28 1z88A1 PHE 204 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.20 1z88A1 GLY 205 H -0.02 0.63 -0.14 -0.55 8.43 8.35 1z88A1 GLY 205 HA2 -0.01 0.08 0.35 -0.51 4.01 3.93 1z88A1 GLY 205 HA3 0.03 0.08 0.43 -0.51 4.01 4.04 1z88A1 GLU 206 H 0.05 -0.22 -0.33 -0.55 8.60 7.55 1z88A1 GLU 206 HA -0.00 0.20 0.57 -0.75 4.29 4.31 1z88A1 GLU 206 HB2 -0.02 0.27 0.16 -0.04 2.09 2.46 1z88A1 GLU 206 HB3 0.05 -0.03 -0.03 -0.04 1.99 1.94 1z88A1 GLU 206 HG2 -0.04 0.12 -0.46 -0.04 2.34 1.92 1z88A1 GLU 206 HG3 0.01 0.00 -0.10 -0.04 2.34 2.21 1z88A1 GLU 207 H -0.11 0.18 0.20 -0.55 8.60 8.32 1z88A1 GLU 207 HA -0.34 0.29 0.54 -0.75 4.29 4.03 1z88A1 GLU 207 HB2 -0.14 -0.05 0.08 -0.04 2.09 1.95 1z88A1 GLU 207 HB3 -0.22 -0.03 -0.07 -0.04 1.99 1.63 1z88A1 GLU 207 HG2 -0.83 0.04 -0.04 -0.04 2.34 1.47 1z88A1 GLU 207 HG3 -0.26 0.00 0.07 -0.04 2.34 2.11 1z88A1 VAL 208 H -0.16 0.62 0.33 -0.55 8.24 8.48 1z88A1 VAL 208 HA -0.04 0.17 0.94 -0.75 4.13 4.46 1z88A1 VAL 208 HB -0.71 -0.02 -0.06 -0.04 2.12 1.29 1z88A1 VAL 208 HG13 -0.07 0.01 -0.24 -0.04 0.97 0.63 1z88A1 VAL 208 HG23 -0.29 0.04 -0.33 -0.04 0.95 0.34 1z88A1 ILE 209 H 0.10 0.62 0.23 -0.55 8.25 8.65 1z88A1 ILE 209 HA 0.17 0.22 0.64 -0.75 4.18 4.46 1z88A1 ILE 209 HB 0.09 -0.06 0.15 -0.04 1.89 2.04 1z88A1 ILE 209 HG12 0.10 -0.01 -0.19 -0.04 1.49 1.35 1z88A1 ILE 209 HG13 0.11 0.07 -0.07 -0.04 1.21 1.27 1z88A1 ILE 209 HG23 0.05 0.03 -0.08 -0.04 0.93 0.90 1z88A1 ILE 209 HD13 0.10 -0.01 -0.13 -0.04 0.88 0.80 1z88A1 VAL 210 H 0.19 0.52 0.39 -0.55 8.24 8.80 1z88A1 VAL 210 HA 0.06 0.05 0.47 -0.75 4.13 3.96 1z88A1 VAL 210 HB -0.20 -0.01 0.07 -0.04 2.12 1.94 1z88A1 VAL 210 HG13 -0.06 0.04 0.03 -0.04 0.97 0.94 1z88A1 VAL 210 HG23 -0.00 0.01 0.00 -0.04 0.95 0.92 1z88A1 ASN 211 H -0.12 0.16 0.19 -0.55 8.53 8.22 1z88A1 ASN 211 HA -0.00 -0.00 0.38 -0.75 4.76 4.38 1z88A1 ASN 211 HB2 -0.09 0.13 0.02 -0.04 2.88 2.89 1z88A1 ASN 211 HB3 0.01 -0.01 0.19 -0.04 2.79 2.95 1z88A1 ASN 211 HD21 -0.06 0.03 -0.05 -0.04 7.03 6.92 1z88A1 ASN 211 HD22 -0.03 0.02 -0.09 -0.04 7.74 7.61 1z88A1 SER 212 H 0.06 0.23 -0.31 -0.55 8.46 7.88 1z88A1 SER 212 HA -0.13 0.18 0.71 -0.75 4.49 4.50 1z88A1 SER 212 HB2 0.03 -0.01 0.21 -0.04 3.95 4.14 1z88A1 SER 212 HB3 0.03 0.07 -0.03 -0.04 3.93 3.95 1z88A1 GLU 213 H 0.03 0.04 -0.44 -0.55 8.60 7.68 1z88A1 GLU 213 HA 0.10 0.43 0.47 -0.75 4.29 4.54 1z88A1 GLU 213 HB2 0.11 -0.08 -0.01 -0.04 2.09 2.07 1z88A1 GLU 213 HB3 0.12 -0.01 -0.06 -0.04 1.99 2.00 1z88A1 GLU 213 HG2 0.40 0.05 -0.32 -0.04 2.34 2.43 1z88A1 GLU 213 HG3 0.15 -0.02 -0.07 -0.04 2.34 2.36 1z88A1 TYR 214 H -0.22 0.24 -0.37 -0.55 8.29 7.39 1z88A1 TYR 214 HA 0.01 0.24 0.55 -0.75 4.56 4.60 1z88A1 TYR 214 HB2 -0.03 0.05 0.08 -0.04 3.06 3.13 1z88A1 TYR 214 HB3 -0.04 0.06 -0.16 -0.04 2.98 2.80 1z88A1 TYR 214 HD2 -0.01 -0.06 -0.03 -0.04 7.15 7.01 1z88A1 TYR 214 HE2 -0.01 -0.01 0.04 -0.04 6.85 6.82