============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 3 1.000 78.560 -3.563 7.033 -99.200 -91.000 TYR 5 0.840 82.533 -5.331 -3.764 -99.200 -91.000 PHE 22 1.000 95.272 19.685 2.163 -99.200 -91.000 PHE 23 1.000 92.935 18.375 6.731 -99.200 -91.000 PHE 31 1.000 91.328 30.458 -2.852 -99.200 -91.000 PHE 34 1.000 92.756 25.374 0.555 -99.200 -91.000 TYR 43 0.840 88.570 16.469 -1.230 -99.200 -91.000 HIS 92 0.900 75.077 19.314 8.716 -99.200 -91.000 PHE 107 1.000 72.309 25.469 -1.662 -99.200 -91.000 TRP 122 1.040 70.653 18.502 0.221 -99.200 -91.000 TRP6 122 1.020 69.050 18.209 1.939 -99.200 -91.000 TYR 126 0.840 68.845 29.333 0.918 -99.200 -91.000 HIS 143 0.900 65.417 12.271 2.940 -99.200 -91.000 PHE 170 1.000 67.608 10.685 10.973 -99.200 -91.000 PHE 171 1.000 69.634 11.176 15.821 -99.200 -91.000 TYR 189 0.840 78.690 7.930 15.373 -99.200 -91.000 PHE 203 1.000 75.176 26.299 25.378 -99.200 -91.000 PHE 215 1.000 61.036 21.286 22.734 -99.200 -91.000 PHE 216 1.000 66.168 12.709 27.509 -99.200 -91.000 PHE 222 1.000 78.668 7.629 28.265 -99.200 -91.000 PHE 228 1.000 66.801 17.791 26.957 -99.200 -91.000 TYR 236 0.840 75.228 28.212 30.530 -99.200 -91.000 PHE 247 1.000 78.890 13.224 24.965 -99.200 -91.000 TYR 287 0.840 85.803 6.426 3.180 -99.200 -91.000 TRP 293 1.040 88.140 16.471 11.650 -99.200 -91.000 TRP6 293 1.020 87.418 18.587 12.443 -99.200 -91.000 TYR 306 0.840 88.149 34.189 -2.003 -99.200 -91.000 PHE 307 1.000 86.422 35.734 2.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r5zA1 ASP 3 HA -0.15 -0.11 0.35 -0.75 4.63 3.97 1r5zA1 ASP 3 HB2 -0.04 -0.27 0.24 -0.04 2.71 2.60 1r5zA1 ASP 3 HB3 -0.02 0.09 0.19 -0.04 2.70 2.93 1r5zA1 ASP 4 H -0.16 0.38 0.31 -0.55 8.40 8.39 1r5zA1 ASP 4 HA 0.00 -0.00 0.03 -0.75 4.63 3.91 1r5zA1 ASP 4 HB2 0.04 0.07 0.00 -0.04 2.71 2.78 1r5zA1 ASP 4 HB3 0.00 0.26 0.64 -0.04 2.70 3.56 1r5zA1 PHE 5 H 0.25 0.18 0.19 -0.55 8.34 8.40 1r5zA1 PHE 5 HA 0.03 0.20 0.78 -0.75 4.62 4.87 1r5zA1 PHE 5 HB2 0.01 -0.02 0.10 -0.04 3.15 3.20 1r5zA1 PHE 5 HB3 0.00 0.08 0.11 -0.04 3.06 3.21 1r5zA1 PHE 5 HD2 0.01 -0.01 -0.01 -0.04 7.28 7.23 1r5zA1 PHE 5 HE2 0.02 0.06 -0.04 -0.04 7.38 7.38 1r5zA1 PHE 5 HZ 0.02 0.07 0.04 -0.04 7.32 7.40 1r5zA1 ALA 6 H 0.10 0.06 -0.05 -0.55 8.40 7.96 1r5zA1 ALA 6 HA 0.08 0.17 0.37 -0.75 4.34 4.21 1r5zA1 ALA 6 HB3 0.07 0.03 0.09 -0.04 1.41 1.55 1r5zA1 TYR 7 H 0.16 0.09 -0.08 -0.55 8.29 7.91 1r5zA1 TYR 7 HA -0.00 0.10 0.50 -0.75 4.56 4.41 1r5zA1 TYR 7 HB2 -0.01 0.01 0.11 -0.04 3.06 3.13 1r5zA1 TYR 7 HB3 -0.02 -0.01 0.15 -0.04 2.98 3.06 1r5zA1 TYR 7 HD2 -0.02 0.10 0.05 -0.04 7.15 7.24 1r5zA1 TYR 7 HE2 -0.01 0.03 0.01 -0.04 6.85 6.83 1r5zA1 LEU 8 H 0.07 0.08 -0.08 -0.55 8.37 7.90 1r5zA1 LEU 8 HA -0.21 0.10 0.42 -0.75 4.35 3.90 1r5zA1 LEU 8 HB2 0.01 0.13 0.06 -0.04 1.64 1.80 1r5zA1 LEU 8 HB3 0.09 -0.06 0.13 -0.04 1.64 1.76 1r5zA1 LEU 8 HG 0.06 -0.02 -0.28 -0.04 1.64 1.36 1r5zA1 LEU 8 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 1r5zA1 LEU 8 HD23 0.20 -0.01 -0.07 -0.04 0.89 0.97 1r5zA1 ASN 9 H 0.05 0.70 -0.10 -0.55 8.53 8.63 1r5zA1 ASN 9 HA -0.03 -0.04 0.42 -0.75 4.76 4.35 1r5zA1 ASN 9 HB2 0.03 0.11 0.13 -0.04 2.88 3.12 1r5zA1 ASN 9 HB3 -0.01 0.01 -0.04 -0.04 2.79 2.71 1r5zA1 ASN 9 HD21 -0.01 -0.00 -0.11 -0.04 7.03 6.86 1r5zA1 ASN 9 HD22 0.02 0.11 -0.06 -0.04 7.74 7.78 1r5zA1 ALA 10 H -0.06 0.45 -0.12 -0.55 8.40 8.13 1r5zA1 ALA 10 HA -0.06 0.03 0.63 -0.75 4.34 4.18 1r5zA1 ALA 10 HB3 -0.05 0.02 0.17 -0.04 1.41 1.51 1r5zA1 ARG 11 H -0.26 0.50 -0.10 -0.55 8.46 8.04 1r5zA1 ARG 11 HA -0.17 -0.00 0.40 -0.75 4.34 3.81 1r5zA1 ARG 11 HB2 -0.27 0.16 0.21 -0.04 1.90 1.96 1r5zA1 ARG 11 HB3 -0.20 -0.03 0.05 -0.04 1.80 1.58 1r5zA1 ARG 11 HG2 -0.77 0.07 0.05 -0.04 1.67 0.98 1r5zA1 ARG 11 HG3 -0.64 -0.02 -0.01 -0.04 1.67 0.96 1r5zA1 ARG 11 HD2 -0.18 -0.03 0.00 -0.04 3.22 2.97 1r5zA1 ARG 11 HD3 -0.22 -0.02 -0.01 -0.04 3.22 2.93 1r5zA1 VAL 12 H -0.18 0.53 -0.05 -0.55 8.24 7.99 1r5zA1 VAL 12 HA -0.40 0.03 0.49 -0.75 4.13 3.49 1r5zA1 VAL 12 HB -0.16 0.02 0.09 -0.04 2.12 2.03 1r5zA1 VAL 12 HG13 -0.47 -0.01 -0.14 -0.04 0.97 0.31 1r5zA1 VAL 12 HG23 -0.19 0.03 -0.01 -0.04 0.95 0.74 1r5zA1 ARG 13 H -0.12 0.62 -0.08 -0.55 8.46 8.32 1r5zA1 ARG 13 HA -0.08 0.01 0.41 -0.75 4.34 3.92 1r5zA1 ARG 13 HB2 -0.06 0.10 0.19 -0.04 1.90 2.10 1r5zA1 ARG 13 HB3 -0.04 -0.04 0.00 -0.04 1.80 1.67 1r5zA1 ARG 13 HG2 -0.04 -0.02 0.05 -0.04 1.67 1.62 1r5zA1 ARG 13 HG3 -0.05 0.09 0.06 -0.04 1.67 1.73 1r5zA1 ARG 13 HD2 -0.02 -0.02 0.01 -0.04 3.22 3.14 1r5zA1 ARG 13 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.13 1r5zA1 VAL 14 H -0.10 0.40 -0.20 -0.55 8.24 7.79 1r5zA1 VAL 14 HA -0.05 0.02 0.54 -0.75 4.13 3.88 1r5zA1 VAL 14 HB -0.09 0.17 0.20 -0.04 2.12 2.36 1r5zA1 VAL 14 HG13 -0.05 -0.02 -0.05 -0.04 0.97 0.82 1r5zA1 VAL 14 HG23 -0.05 0.00 0.06 -0.04 0.95 0.92 1r5zA1 ARG 15 H -0.16 0.46 -0.02 -0.55 8.46 8.19 1r5zA1 ARG 15 HA -0.05 0.01 0.52 -0.75 4.34 4.07 1r5zA1 ARG 15 HB2 -0.48 0.05 0.16 -0.04 1.90 1.59 1r5zA1 ARG 15 HB3 -0.02 -0.05 0.06 -0.04 1.80 1.75 1r5zA1 ARG 15 HG2 -0.06 -0.05 0.06 -0.04 1.67 1.58 1r5zA1 ARG 15 HG3 -0.14 0.18 0.11 -0.04 1.67 1.78 1r5zA1 ARG 15 HD2 -0.19 -0.04 0.00 -0.04 3.22 2.94 1r5zA1 ARG 15 HD3 0.04 0.05 0.09 -0.04 3.22 3.35 1r5zA1 ARG 16 H -0.13 0.62 -0.21 -0.55 8.46 8.18 1r5zA1 ARG 16 HA 0.15 -0.01 0.38 -0.75 4.34 4.11 1r5zA1 ARG 16 HB2 -0.02 0.16 0.13 -0.04 1.90 2.13 1r5zA1 ARG 16 HB3 0.05 -0.07 0.07 -0.04 1.80 1.80 1r5zA1 ARG 16 HG2 0.25 -0.06 0.04 -0.04 1.67 1.85 1r5zA1 ARG 16 HG3 -0.10 0.14 0.01 -0.04 1.67 1.69 1r5zA1 ARG 16 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.18 1r5zA1 ARG 16 HD3 0.02 0.02 0.00 -0.04 3.22 3.22 1r5zA1 GLY 17 H -0.02 0.47 -0.53 -0.55 8.43 7.81 1r5zA1 GLY 17 HA2 0.01 0.00 0.47 -0.51 4.01 3.99 1r5zA1 GLY 17 HA3 -0.01 0.03 0.34 -0.51 4.01 3.87 1r5zA1 THR 18 H 0.02 0.55 -0.31 -0.55 8.28 7.99 1r5zA1 THR 18 HA -0.01 0.20 0.95 -0.75 4.39 4.78 1r5zA1 THR 18 HB -0.05 -0.16 0.21 -0.04 4.32 4.28 1r5zA1 THR 18 HG23 -0.03 0.01 -0.06 -0.04 1.22 1.11 1r5zA1 LEU 19 H 0.06 0.38 -0.27 -0.55 8.37 7.98 1r5zA1 LEU 19 HA 0.07 -0.01 0.57 -0.75 4.35 4.22 1r5zA1 LEU 19 HB2 0.08 0.12 0.06 -0.04 1.64 1.86 1r5zA1 LEU 19 HB3 0.09 0.01 -0.07 -0.04 1.64 1.63 1r5zA1 LEU 19 HG 0.18 0.02 0.07 -0.04 1.64 1.87 1r5zA1 LEU 19 HD13 0.13 -0.00 0.02 -0.04 0.93 1.04 1r5zA1 LEU 19 HD23 0.05 -0.00 -0.05 -0.04 0.89 0.84 1r5zA1 LEU 20 H 0.06 0.08 0.16 -0.55 8.37 8.12 1r5zA1 LEU 20 HA -0.08 0.06 0.49 -0.75 4.35 4.07 1r5zA1 LEU 20 HB2 -0.00 -0.02 0.16 -0.04 1.64 1.74 1r5zA1 LEU 20 HB3 -0.49 0.02 -0.04 -0.04 1.64 1.09 1r5zA1 LEU 20 HG -0.72 -0.00 0.04 -0.04 1.64 0.92 1r5zA1 LEU 20 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 1r5zA1 LEU 20 HD23 -1.20 -0.00 -0.01 -0.04 0.89 -0.36 1r5zA1 LYS 21 H 0.02 0.09 0.18 -0.55 8.42 8.16 1r5zA1 LYS 21 HA 0.12 0.21 0.49 -0.75 4.32 4.39 1r5zA1 LYS 21 HB2 0.06 -0.05 0.13 -0.04 1.87 1.97 1r5zA1 LYS 21 HB3 0.08 -0.10 0.14 -0.04 1.79 1.86 1r5zA1 LYS 21 HG2 0.05 0.02 0.03 -0.04 1.46 1.53 1r5zA1 LYS 21 HG3 0.05 0.16 -0.03 -0.04 1.46 1.59 1r5zA1 LYS 21 HD2 0.03 0.05 0.06 -0.04 1.69 1.78 1r5zA1 LYS 21 HD3 0.03 -0.08 0.04 -0.04 1.68 1.64 1r5zA1 LYS 21 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 1r5zA1 LYS 21 HE3 0.03 -0.05 0.03 -0.04 2.99 2.95 1r5zA1 GLU 22 H 0.14 0.20 0.17 -0.55 8.60 8.57 1r5zA1 GLU 22 HA 0.40 0.15 0.40 -0.75 4.29 4.48 1r5zA1 GLU 22 HB2 0.11 -0.01 0.11 -0.04 2.09 2.26 1r5zA1 GLU 22 HB3 0.14 0.03 0.08 -0.04 1.99 2.20 1r5zA1 GLU 22 HG2 0.13 -0.02 0.13 -0.04 2.34 2.54 1r5zA1 GLU 22 HG3 0.10 0.04 0.06 -0.04 2.34 2.50 1r5zA1 SER 23 H 0.09 0.09 -0.28 -0.55 8.46 7.82 1r5zA1 SER 23 HA 0.06 0.07 0.25 -0.75 4.49 4.11 1r5zA1 SER 23 HB2 0.01 0.04 0.01 -0.04 3.95 3.97 1r5zA1 SER 23 HB3 0.03 0.03 0.05 -0.04 3.93 4.01 1r5zA1 PHE 24 H 0.10 0.29 -0.37 -0.55 8.34 7.80 1r5zA1 PHE 24 HA -0.19 0.05 0.49 -0.75 4.62 4.22 1r5zA1 PHE 24 HB2 -0.27 -0.06 0.09 -0.04 3.15 2.86 1r5zA1 PHE 24 HB3 -0.70 0.18 0.05 -0.04 3.06 2.55 1r5zA1 PHE 24 HD2 -0.77 0.02 -0.23 -0.04 7.28 6.27 1r5zA1 PHE 24 HE2 -0.29 0.08 -0.25 -0.04 7.38 6.88 1r5zA1 PHE 24 HZ -0.57 0.00 -0.11 -0.04 7.32 6.60 1r5zA1 PHE 25 H 0.10 0.32 -0.13 -0.55 8.34 8.07 1r5zA1 PHE 25 HA 0.12 0.04 0.28 -0.75 4.62 4.31 1r5zA1 PHE 25 HB2 0.03 0.09 0.08 -0.04 3.15 3.31 1r5zA1 PHE 25 HB3 -0.01 0.03 0.00 -0.04 3.06 3.05 1r5zA1 PHE 25 HD2 0.04 0.01 -0.06 -0.04 7.28 7.23 1r5zA1 PHE 25 HE2 -0.11 0.09 -0.14 -0.04 7.38 7.18 1r5zA1 PHE 25 HZ -0.21 -0.04 0.02 -0.04 7.32 7.05 1r5zA1 GLN 26 H 0.12 0.32 -0.19 -0.55 8.47 8.17 1r5zA1 GLN 26 HA 0.06 0.08 0.54 -0.75 4.36 4.29 1r5zA1 GLN 26 HB2 0.02 0.00 -0.05 -0.04 2.15 2.08 1r5zA1 GLN 26 HB3 0.05 -0.01 0.04 -0.04 2.02 2.07 1r5zA1 GLN 26 HG2 0.10 0.34 -0.01 -0.04 2.40 2.79 1r5zA1 GLN 26 HG3 0.04 -0.01 0.10 -0.04 2.39 2.47 1r5zA1 GLN 26 HE21 0.04 0.00 -0.05 -0.04 6.97 6.92 1r5zA1 GLN 26 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 1r5zA1 GLU 27 H -0.07 0.69 -0.05 -0.55 8.60 8.63 1r5zA1 GLU 27 HA -0.06 0.01 0.41 -0.75 4.29 3.90 1r5zA1 GLU 27 HB2 -0.24 0.04 0.02 -0.04 2.09 1.86 1r5zA1 GLU 27 HB3 -0.11 -0.07 0.06 -0.04 1.99 1.82 1r5zA1 GLU 27 HG2 -0.07 -0.12 0.09 -0.04 2.34 2.20 1r5zA1 GLU 27 HG3 -0.14 0.46 0.24 -0.04 2.34 2.86 1r5zA1 ALA 28 H -0.22 0.55 -0.21 -0.55 8.40 7.98 1r5zA1 ALA 28 HA -0.09 -0.05 0.21 -0.75 4.34 3.66 1r5zA1 ALA 28 HB3 -0.05 0.01 -0.02 -0.04 1.41 1.31 1r5zA1 LEU 29 H 0.01 0.33 -0.44 -0.55 8.37 7.72 1r5zA1 LEU 29 HA 0.02 0.03 0.49 -0.75 4.35 4.14 1r5zA1 LEU 29 HB2 0.02 0.18 0.06 -0.04 1.64 1.85 1r5zA1 LEU 29 HB3 0.02 -0.12 -0.04 -0.04 1.64 1.46 1r5zA1 LEU 29 HG 0.05 0.18 0.05 -0.04 1.64 1.88 1r5zA1 LEU 29 HD13 0.03 -0.03 -0.00 -0.04 0.93 0.89 1r5zA1 LEU 29 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 1r5zA1 ASP 30 H -0.01 0.49 -0.28 -0.55 8.40 8.05 1r5zA1 ASP 30 HA 0.00 0.23 1.01 -0.75 4.63 5.12 1r5zA1 ASP 30 HB2 -0.01 0.04 0.08 -0.04 2.71 2.78 1r5zA1 ASP 30 HB3 -0.00 -0.07 0.18 -0.04 2.70 2.76 1r5zA1 LEU 31 H 0.01 0.42 -0.20 -0.55 8.37 8.05 1r5zA1 LEU 31 HA -0.00 0.07 0.80 -0.75 4.35 4.47 1r5zA1 LEU 31 HB2 0.06 0.09 -0.02 -0.04 1.64 1.72 1r5zA1 LEU 31 HB3 0.01 -0.16 -0.08 -0.04 1.64 1.37 1r5zA1 LEU 31 HG -0.05 0.19 -0.18 -0.04 1.64 1.56 1r5zA1 LEU 31 HD13 -0.15 -0.01 -0.25 -0.04 0.93 0.48 1r5zA1 LEU 31 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 1r5zA1 SER 32 H 0.02 0.04 0.16 -0.55 8.46 8.13 1r5zA1 SER 32 HA 0.05 0.27 0.56 -0.75 4.49 4.62 1r5zA1 SER 32 HB2 0.05 -0.00 0.19 -0.04 3.95 4.14 1r5zA1 SER 32 HB3 0.02 0.11 0.16 -0.04 3.93 4.18 1r5zA1 PHE 33 H 0.18 0.25 0.16 -0.55 8.34 8.38 1r5zA1 PHE 33 HA 0.06 0.14 0.27 -0.75 4.62 4.33 1r5zA1 PHE 33 HB2 -0.03 0.25 -0.09 -0.04 3.15 3.24 1r5zA1 PHE 33 HB3 0.00 -0.05 0.09 -0.04 3.06 3.06 1r5zA1 PHE 33 HD2 0.01 0.03 -0.07 -0.04 7.28 7.21 1r5zA1 PHE 33 HE2 -0.02 0.17 -0.06 -0.04 7.38 7.44 1r5zA1 PHE 33 HZ -0.03 -0.01 -0.35 -0.04 7.32 6.89 1r5zA1 ALA 34 H 0.11 0.10 -0.07 -0.55 8.40 7.99 1r5zA1 ALA 34 HA -0.06 0.11 0.49 -0.75 4.34 4.12 1r5zA1 ALA 34 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1r5zA1 ASP 35 H -0.00 0.05 -0.30 -0.55 8.40 7.60 1r5zA1 ASP 35 HA -0.06 0.07 0.43 -0.75 4.63 4.31 1r5zA1 ASP 35 HB2 -0.01 -0.03 0.08 -0.04 2.71 2.71 1r5zA1 ASP 35 HB3 -0.05 0.06 -0.05 -0.04 2.70 2.61 1r5zA1 PHE 36 H 0.04 0.54 -0.27 -0.55 8.34 8.11 1r5zA1 PHE 36 HA -0.19 0.02 0.46 -0.75 4.62 4.16 1r5zA1 PHE 36 HB2 -0.09 0.14 0.03 -0.04 3.15 3.18 1r5zA1 PHE 36 HB3 -0.29 0.06 0.14 -0.04 3.06 2.93 1r5zA1 PHE 36 HD2 -0.26 0.04 -0.12 -0.04 7.28 6.90 1r5zA1 PHE 36 HE2 0.00 -0.02 -0.11 -0.04 7.38 7.22 1r5zA1 PHE 36 HZ 0.03 0.02 -0.03 -0.04 7.32 7.30 1r5zA1 LEU 37 H -0.23 0.66 -0.08 -0.55 8.37 8.18 1r5zA1 LEU 37 HA -0.25 0.00 0.47 -0.75 4.35 3.82 1r5zA1 LEU 37 HB2 -0.20 0.12 0.16 -0.04 1.64 1.69 1r5zA1 LEU 37 HB3 -0.14 -0.02 -0.00 -0.04 1.64 1.43 1r5zA1 LEU 37 HG -0.96 0.11 0.03 -0.04 1.64 0.79 1r5zA1 LEU 37 HD13 -0.05 0.01 0.00 -0.04 0.93 0.85 1r5zA1 LEU 37 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.65 1r5zA1 ARG 38 H -0.13 0.42 -0.20 -0.55 8.46 7.99 1r5zA1 ARG 38 HA -0.09 0.06 0.54 -0.75 4.34 4.09 1r5zA1 ARG 38 HB2 -0.09 0.08 0.14 -0.04 1.90 1.99 1r5zA1 ARG 38 HB3 -0.07 -0.03 -0.04 -0.04 1.80 1.62 1r5zA1 ARG 38 HG2 -0.05 -0.02 -0.00 -0.04 1.67 1.56 1r5zA1 ARG 38 HG3 -0.07 0.17 0.05 -0.04 1.67 1.78 1r5zA1 ARG 38 HD2 -0.05 -0.06 -0.10 -0.04 3.22 2.97 1r5zA1 ARG 38 HD3 -0.04 -0.00 -0.04 -0.04 3.22 3.10 1r5zA1 LEU 39 H -0.20 0.63 -0.11 -0.55 8.37 8.14 1r5zA1 LEU 39 HA -0.12 0.01 0.42 -0.75 4.35 3.90 1r5zA1 LEU 39 HB2 -0.28 0.06 0.13 -0.04 1.64 1.50 1r5zA1 LEU 39 HB3 -0.50 0.08 0.15 -0.04 1.64 1.33 1r5zA1 LEU 39 HG -0.43 -0.04 -0.10 -0.04 1.64 1.04 1r5zA1 LEU 39 HD13 -0.18 -0.01 0.01 -0.04 0.93 0.71 1r5zA1 LEU 39 HD23 -0.96 -0.00 -0.02 -0.04 0.89 -0.13 1r5zA1 LEU 40 H -0.34 0.69 -0.15 -0.55 8.37 8.03 1r5zA1 LEU 40 HA 0.01 -0.04 0.37 -0.75 4.35 3.94 1r5zA1 LEU 40 HB2 -0.56 0.03 0.06 -0.04 1.64 1.13 1r5zA1 LEU 40 HB3 -0.25 0.11 0.10 -0.04 1.64 1.56 1r5zA1 LEU 40 HG -0.03 -0.04 -0.23 -0.04 1.64 1.29 1r5zA1 LEU 40 HD13 -0.29 -0.02 -0.02 -0.04 0.93 0.57 1r5zA1 LEU 40 HD23 -0.03 0.00 -0.07 -0.04 0.89 0.74 1r5zA1 SER 41 H -0.10 0.52 -0.30 -0.55 8.46 8.03 1r5zA1 SER 41 HA -0.02 -0.06 0.28 -0.75 4.49 3.93 1r5zA1 SER 41 HB2 -0.03 -0.05 0.12 -0.04 3.95 3.95 1r5zA1 SER 41 HB3 -0.05 0.09 0.14 -0.04 3.93 4.06 1r5zA1 GLU 42 H -0.03 0.36 -0.56 -0.55 8.60 7.82 1r5zA1 GLU 42 HA -0.02 0.13 0.72 -0.75 4.29 4.37 1r5zA1 GLU 42 HB2 -0.01 -0.08 0.16 -0.04 2.09 2.12 1r5zA1 GLU 42 HB3 -0.02 -0.02 0.05 -0.04 1.99 1.96 1r5zA1 GLU 42 HG2 -0.00 0.40 0.18 -0.04 2.34 2.87 1r5zA1 GLU 42 HG3 0.01 -0.09 -0.03 -0.04 2.34 2.20 1r5zA1 THR 43 H 0.00 0.45 -0.24 -0.55 8.28 7.94 1r5zA1 THR 43 HA -0.02 0.16 0.60 -0.75 4.39 4.37 1r5zA1 THR 43 HB -0.03 -0.07 0.19 -0.04 4.32 4.37 1r5zA1 THR 43 HG23 -0.14 0.05 0.03 -0.04 1.22 1.12 1r5zA1 VAL 44 H -0.07 0.23 0.18 -0.55 8.24 8.03 1r5zA1 VAL 44 HA -0.08 0.11 0.34 -0.75 4.13 3.74 1r5zA1 VAL 44 HB -0.10 0.05 0.15 -0.04 2.12 2.17 1r5zA1 VAL 44 HG13 -0.37 0.01 0.01 -0.04 0.97 0.58 1r5zA1 VAL 44 HG23 -0.16 -0.00 0.01 -0.04 0.95 0.76 1r5zA1 TYR 45 H 0.05 0.05 -0.33 -0.55 8.29 7.52 1r5zA1 TYR 45 HA -0.04 0.09 0.40 -0.75 4.56 4.25 1r5zA1 TYR 45 HB2 -0.10 0.08 -0.04 -0.04 3.06 2.96 1r5zA1 TYR 45 HB3 -0.05 -0.03 -0.10 -0.04 2.98 2.76 1r5zA1 TYR 45 HD2 -0.11 0.02 -0.10 -0.04 7.15 6.93 1r5zA1 TYR 45 HE2 -0.08 0.03 0.02 -0.04 6.85 6.78 1r5zA1 GLY 46 H 0.02 0.55 -0.41 -0.55 8.43 8.05 1r5zA1 GLY 46 HA2 0.02 -0.06 0.24 -0.51 4.01 3.70 1r5zA1 GLY 46 HA3 0.00 0.33 0.38 -0.51 4.01 4.20 1r5zA1 GLY 47 H -0.02 0.31 -0.47 -0.55 8.43 7.70 1r5zA1 GLY 47 HA2 -0.01 0.06 0.25 -0.51 4.01 3.80 1r5zA1 GLY 47 HA3 -0.02 0.01 0.26 -0.51 4.01 3.75 1r5zA1 GLU 48 H 0.02 0.50 -0.43 -0.55 8.60 8.15 1r5zA1 GLU 48 HA 0.02 0.22 0.98 -0.75 4.29 4.75 1r5zA1 GLU 48 HB2 0.05 0.11 0.09 -0.04 2.09 2.30 1r5zA1 GLU 48 HB3 0.04 -0.10 0.17 -0.04 1.99 2.06 1r5zA1 GLU 48 HG2 -0.01 -0.02 -0.33 -0.04 2.34 1.94 1r5zA1 GLU 48 HG3 0.01 -0.07 -0.19 -0.04 2.34 2.05 1r5zA1 LEU 49 H 0.02 0.47 -0.14 -0.55 8.37 8.18 1r5zA1 LEU 49 HA 0.04 0.02 0.62 -0.75 4.35 4.27 1r5zA1 LEU 49 HB2 0.03 0.02 0.04 -0.04 1.64 1.69 1r5zA1 LEU 49 HB3 0.01 0.13 0.23 -0.04 1.64 1.97 1r5zA1 LEU 49 HG 0.01 -0.01 -0.09 -0.04 1.64 1.51 1r5zA1 LEU 49 HD13 0.03 -0.03 -0.06 -0.04 0.93 0.83 1r5zA1 LEU 49 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.77 1r5zA1 ALA 50 H 0.03 0.11 0.15 -0.55 8.40 8.14 1r5zA1 ALA 50 HA 0.02 0.25 0.75 -0.75 4.34 4.60 1r5zA1 ALA 50 HB3 0.02 -0.00 -0.01 -0.04 1.41 1.39 1r5zA1 GLY 51 H 0.03 0.38 0.06 -0.55 8.43 8.36 1r5zA1 GLY 51 HA2 0.03 0.13 0.37 -0.51 4.01 4.04 1r5zA1 GLY 51 HA3 0.04 -0.03 0.37 -0.51 4.01 3.89 1r5zA1 GLN 52 H 0.07 0.13 0.12 -0.55 8.47 8.25 1r5zA1 GLN 52 HA 0.09 0.25 0.76 -0.75 4.36 4.71 1r5zA1 GLN 52 HB2 0.10 -0.01 0.01 -0.04 2.15 2.21 1r5zA1 GLN 52 HB3 0.12 0.02 0.13 -0.04 2.02 2.25 1r5zA1 GLN 52 HG2 0.04 0.09 -0.16 -0.04 2.40 2.33 1r5zA1 GLN 52 HG3 0.05 -0.07 -0.16 -0.04 2.39 2.17 1r5zA1 GLN 52 HE21 0.03 -0.00 -0.02 -0.04 6.97 6.94 1r5zA1 GLN 52 HE22 0.03 0.02 -0.03 -0.04 7.69 7.67 1r5zA1 GLY 53 H 0.10 -0.01 -0.06 -0.55 8.43 7.92 1r5zA1 GLY 53 HA2 0.16 0.25 0.78 -0.51 4.01 4.70 1r5zA1 GLY 53 HA3 0.04 0.03 0.32 -0.51 4.01 3.89 1r5zA1 LEU 54 H -0.55 0.20 0.14 -0.55 8.37 7.62 1r5zA1 LEU 54 HA -0.14 0.10 0.46 -0.75 4.35 4.02 1r5zA1 LEU 54 HB2 -1.84 0.05 0.12 -0.04 1.64 -0.08 1r5zA1 LEU 54 HB3 -0.67 0.03 0.10 -0.04 1.64 1.05 1r5zA1 LEU 54 HG -0.25 -0.00 -0.19 -0.04 1.64 1.15 1r5zA1 LEU 54 HD13 -0.28 0.01 -0.06 -0.04 0.93 0.56 1r5zA1 LEU 54 HD23 -0.42 0.02 -0.04 -0.04 0.89 0.42 1r5zA1 PRO 55 HA -0.06 0.13 0.39 -0.51 4.44 4.39 1r5zA1 PRO 55 HB2 -0.02 0.02 -0.05 -0.04 2.28 2.19 1r5zA1 PRO 55 HB3 -0.02 0.07 0.06 -0.04 2.02 2.09 1r5zA1 PRO 55 HG2 -0.04 0.07 0.03 -0.04 2.03 2.04 1r5zA1 PRO 55 HG3 -0.08 0.10 0.02 -0.04 2.03 2.03 1r5zA1 PRO 55 HD2 -0.10 -0.02 -0.01 -0.04 3.68 3.50 1r5zA1 PRO 55 HD3 -0.27 0.12 0.13 -0.04 3.65 3.59 1r5zA1 ASP 56 H 0.02 0.18 -0.61 -0.55 8.40 7.44 1r5zA1 ASP 56 HA 0.03 0.07 0.34 -0.75 4.63 4.32 1r5zA1 ASP 56 HB2 0.08 0.24 -0.17 -0.04 2.71 2.82 1r5zA1 ASP 56 HB3 0.05 -0.04 -0.06 -0.04 2.70 2.61 1r5zA1 VAL 57 H 0.08 0.40 -0.15 -0.55 8.24 8.02 1r5zA1 VAL 57 HA 0.07 0.07 0.52 -0.75 4.13 4.03 1r5zA1 VAL 57 HB 0.10 0.14 0.16 -0.04 2.12 2.48 1r5zA1 VAL 57 HG13 0.16 -0.01 -0.17 -0.04 0.97 0.91 1r5zA1 VAL 57 HG23 0.23 0.02 -0.03 -0.04 0.95 1.13 1r5zA1 ASP 58 H 0.01 0.44 -0.09 -0.55 8.40 8.21 1r5zA1 ASP 58 HA -0.00 0.03 0.40 -0.75 4.63 4.30 1r5zA1 ASP 58 HB2 -0.03 0.07 0.14 -0.04 2.71 2.85 1r5zA1 ASP 58 HB3 -0.04 0.02 -0.04 -0.04 2.70 2.60 1r5zA1 ARG 59 H 0.02 0.48 -0.23 -0.55 8.46 8.17 1r5zA1 ARG 59 HA 0.04 0.00 0.60 -0.75 4.34 4.22 1r5zA1 ARG 59 HB2 0.04 0.05 0.11 -0.04 1.90 2.05 1r5zA1 ARG 59 HB3 0.04 -0.02 0.01 -0.04 1.80 1.79 1r5zA1 ARG 59 HG2 0.04 -0.05 0.02 -0.04 1.67 1.64 1r5zA1 ARG 59 HG3 0.02 0.15 0.05 -0.04 1.67 1.85 1r5zA1 ARG 59 HD2 0.04 0.00 -0.03 -0.04 3.22 3.19 1r5zA1 ARG 59 HD3 0.05 -0.04 -0.03 -0.04 3.22 3.16 1r5zA1 ALA 60 H 0.05 0.45 -0.20 -0.55 8.40 8.16 1r5zA1 ALA 60 HA 0.07 0.12 0.40 -0.75 4.34 4.19 1r5zA1 ALA 60 HB3 0.08 0.03 0.03 -0.04 1.41 1.51 1r5zA1 VAL 61 H 0.07 0.58 -0.18 -0.55 8.24 8.16 1r5zA1 VAL 61 HA 0.33 -0.00 0.37 -0.75 4.13 4.07 1r5zA1 VAL 61 HB 0.02 0.12 0.16 -0.04 2.12 2.38 1r5zA1 VAL 61 HG13 0.03 -0.00 -0.08 -0.04 0.97 0.87 1r5zA1 VAL 61 HG23 -0.17 0.03 -0.02 -0.04 0.95 0.75 1r5zA1 LEU 62 H 0.06 0.56 -0.09 -0.55 8.37 8.35 1r5zA1 LEU 62 HA 0.06 0.02 0.34 -0.75 4.35 4.02 1r5zA1 LEU 62 HB2 0.05 0.25 0.27 -0.04 1.64 2.17 1r5zA1 LEU 62 HB3 0.07 -0.02 0.05 -0.04 1.64 1.70 1r5zA1 LEU 62 HG 0.03 0.06 0.06 -0.04 1.64 1.75 1r5zA1 LEU 62 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.92 1r5zA1 LEU 62 HD23 0.11 -0.04 -0.01 -0.04 0.89 0.91 1r5zA1 ARG 63 H 0.07 0.69 -0.13 -0.55 8.46 8.55 1r5zA1 ARG 63 HA 0.05 -0.04 0.36 -0.75 4.34 3.96 1r5zA1 ARG 63 HB2 0.05 0.16 0.16 -0.04 1.90 2.23 1r5zA1 ARG 63 HB3 0.03 -0.04 0.04 -0.04 1.80 1.79 1r5zA1 ARG 63 HG2 0.05 -0.13 0.02 -0.04 1.67 1.57 1r5zA1 ARG 63 HG3 0.05 0.18 0.10 -0.04 1.67 1.96 1r5zA1 ARG 63 HD2 0.04 -0.03 0.01 -0.04 3.22 3.20 1r5zA1 ARG 63 HD3 0.04 -0.08 0.00 -0.04 3.22 3.14 1r5zA1 THR 64 H 0.08 0.56 -0.20 -0.55 8.28 8.16 1r5zA1 THR 64 HA -0.05 0.04 0.40 -0.75 4.39 4.03 1r5zA1 THR 64 HB 0.01 0.09 0.14 -0.04 4.32 4.53 1r5zA1 THR 64 HG23 -0.64 -0.04 -0.17 -0.04 1.22 0.34 1r5zA1 GLN 65 H 0.08 0.74 -0.05 -0.55 8.47 8.69 1r5zA1 GLN 65 HA 0.01 0.02 0.51 -0.75 4.36 4.15 1r5zA1 GLN 65 HB2 0.06 0.11 0.09 -0.04 2.15 2.37 1r5zA1 GLN 65 HB3 0.04 -0.09 0.02 -0.04 2.02 1.94 1r5zA1 GLN 65 HG2 0.18 -0.04 0.05 -0.04 2.40 2.55 1r5zA1 GLN 65 HG3 0.12 0.03 -0.03 -0.04 2.39 2.47 1r5zA1 GLN 65 HE21 0.07 0.27 0.08 -0.04 6.97 7.35 1r5zA1 GLN 65 HE22 0.29 -0.04 -0.01 -0.04 7.69 7.88 1r5zA1 ALA 66 H 0.05 0.60 -0.23 -0.55 8.40 8.28 1r5zA1 ALA 66 HA 0.06 -0.05 0.52 -0.75 4.34 4.12 1r5zA1 ALA 66 HB3 0.06 0.03 0.09 -0.04 1.41 1.55 1r5zA1 LYS 67 H 0.02 0.44 -0.27 -0.55 8.42 8.05 1r5zA1 LYS 67 HA 0.03 0.08 0.63 -0.75 4.32 4.30 1r5zA1 LYS 67 HB2 0.00 -0.05 0.06 -0.04 1.87 1.85 1r5zA1 LYS 67 HB3 0.01 -0.00 0.06 -0.04 1.79 1.82 1r5zA1 LYS 67 HG2 -0.02 0.30 0.16 -0.04 1.46 1.86 1r5zA1 LYS 67 HG3 -0.02 -0.06 -0.12 -0.04 1.46 1.22 1r5zA1 LYS 67 HD2 -0.00 0.05 -0.02 -0.04 1.69 1.68 1r5zA1 LYS 67 HD3 -0.04 -0.05 -0.03 -0.04 1.68 1.52 1r5zA1 LYS 67 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1r5zA1 LYS 67 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1r5zA1 LEU 68 H 0.01 0.43 -0.06 -0.55 8.37 8.20 1r5zA1 LEU 68 HA 0.05 0.19 0.91 -0.75 4.35 4.75 1r5zA1 LEU 68 HB2 0.01 0.00 0.03 -0.04 1.64 1.65 1r5zA1 LEU 68 HB3 0.14 -0.04 0.07 -0.04 1.64 1.77 1r5zA1 LEU 68 HG -0.07 0.19 0.02 -0.04 1.64 1.74 1r5zA1 LEU 68 HD13 -0.12 -0.02 -0.05 -0.04 0.93 0.71 1r5zA1 LEU 68 HD23 -0.01 0.01 -0.11 -0.04 0.89 0.74 1r5zA1 VAL 69 H 0.05 0.35 -0.06 -0.55 8.24 8.03 1r5zA1 VAL 69 HA 0.15 0.17 0.92 -0.75 4.13 4.61 1r5zA1 VAL 69 HB 0.03 0.12 0.10 -0.04 2.12 2.33 1r5zA1 VAL 69 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.82 1r5zA1 VAL 69 HG23 -0.10 -0.02 -0.12 -0.04 0.95 0.67 1r5zA1 GLY 70 H 0.06 0.31 0.15 -0.55 8.43 8.41 1r5zA1 GLY 70 HA2 0.07 0.08 0.32 -0.51 4.01 3.97 1r5zA1 GLY 70 HA3 0.07 0.06 0.42 -0.51 4.01 4.05 1r5zA1 ASP 71 H 0.05 0.13 -0.42 -0.55 8.40 7.62 1r5zA1 ASP 71 HA 0.05 0.14 0.75 -0.75 4.63 4.81 1r5zA1 ASP 71 HB2 0.03 -0.06 0.08 -0.04 2.71 2.73 1r5zA1 ASP 71 HB3 0.04 0.06 0.05 -0.04 2.70 2.81 1r5zA1 LEU 72 H 0.07 0.48 -0.39 -0.55 8.37 7.99 1r5zA1 LEU 72 HA 0.04 0.01 0.16 -0.75 4.35 3.82 1r5zA1 LEU 72 HB2 0.08 0.09 -0.00 -0.04 1.64 1.77 1r5zA1 LEU 72 HB3 0.08 -0.13 -0.07 -0.04 1.64 1.48 1r5zA1 LEU 72 HG 0.11 0.16 0.03 -0.04 1.64 1.90 1r5zA1 LEU 72 HD13 0.22 -0.00 0.05 -0.04 0.93 1.15 1r5zA1 LEU 72 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.86 1r5zA1 PRO 73 HA 0.04 -0.01 0.47 -0.51 4.44 4.42 1r5zA1 PRO 73 HB2 0.04 0.07 -0.05 -0.04 2.28 2.30 1r5zA1 PRO 73 HB3 0.04 -0.01 0.06 -0.04 2.02 2.07 1r5zA1 PRO 73 HG2 0.06 0.09 -0.03 -0.04 2.03 2.11 1r5zA1 PRO 73 HG3 0.06 -0.05 -0.13 -0.04 2.03 1.87 1r5zA1 PRO 73 HD2 0.05 0.27 -0.31 -0.04 3.68 3.65 1r5zA1 PRO 73 HD3 0.07 0.12 -0.11 -0.04 3.65 3.69 1r5zA1 ARG 74 H 0.04 0.49 -0.35 -0.55 8.46 8.09 1r5zA1 ARG 74 HA 0.02 0.06 0.46 -0.75 4.34 4.13 1r5zA1 ARG 74 HB2 0.03 -0.05 0.09 -0.04 1.90 1.93 1r5zA1 ARG 74 HB3 0.04 0.27 0.13 -0.04 1.80 2.19 1r5zA1 ARG 74 HG2 0.04 -0.00 -0.03 -0.04 1.67 1.63 1r5zA1 ARG 74 HG3 0.03 -0.02 0.11 -0.04 1.67 1.75 1r5zA1 ARG 74 HD2 0.02 -0.03 0.05 -0.04 3.22 3.21 1r5zA1 ARG 74 HD3 0.02 -0.00 0.04 -0.04 3.22 3.24 1r5zA1 LEU 75 H 0.04 0.42 -0.43 -0.55 8.37 7.86 1r5zA1 LEU 75 HA 0.13 0.18 0.71 -0.75 4.35 4.61 1r5zA1 LEU 75 HB2 0.03 0.07 0.07 -0.04 1.64 1.77 1r5zA1 LEU 75 HB3 0.09 -0.11 0.14 -0.04 1.64 1.71 1r5zA1 LEU 75 HG 0.04 0.10 -0.10 -0.04 1.64 1.64 1r5zA1 LEU 75 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 1r5zA1 LEU 75 HD23 0.09 0.01 -0.14 -0.04 0.89 0.81 1r5zA1 VAL 76 H 0.02 0.54 -0.24 -0.55 8.24 8.01 1r5zA1 VAL 76 HA -0.01 0.08 0.78 -0.75 4.13 4.23 1r5zA1 VAL 76 HB -0.16 -0.12 -0.01 -0.04 2.12 1.78 1r5zA1 VAL 76 HG13 -0.18 0.01 -0.05 -0.04 0.97 0.72 1r5zA1 VAL 76 HG23 -0.04 0.05 -0.23 -0.04 0.95 0.69 1r5zA1 THR 77 H -0.09 0.17 0.23 -0.55 8.28 8.05 1r5zA1 THR 77 HA -0.03 0.22 0.74 -0.75 4.39 4.57 1r5zA1 THR 77 HB -0.03 0.07 -0.30 -0.04 4.32 4.02 1r5zA1 THR 77 HG23 -0.04 -0.01 -0.07 -0.04 1.22 1.06 1r5zA1 GLY 78 H -0.03 0.19 0.17 -0.55 8.43 8.21 1r5zA1 GLY 78 HA2 -0.02 0.10 0.37 -0.51 4.01 3.95 1r5zA1 GLY 78 HA3 -0.03 0.12 0.32 -0.51 4.01 3.91 1r5zA1 GLU 79 H -0.02 0.24 0.25 -0.55 8.60 8.52 1r5zA1 GLU 79 HA 0.01 0.10 0.35 -0.75 4.29 3.99 1r5zA1 GLU 79 HB2 0.01 0.11 0.19 -0.04 2.09 2.36 1r5zA1 GLU 79 HB3 0.00 0.00 0.20 -0.04 1.99 2.16 1r5zA1 GLU 79 HG2 0.09 -0.06 -0.37 -0.04 2.34 1.95 1r5zA1 GLU 79 HG3 0.05 0.05 0.06 -0.04 2.34 2.46 1r5zA1 ALA 80 H -0.14 0.19 0.05 -0.55 8.40 7.96 1r5zA1 ALA 80 HA -0.19 -0.02 0.47 -0.75 4.34 3.85 1r5zA1 ALA 80 HB3 -0.81 0.00 0.06 -0.04 1.41 0.62 1r5zA1 ARG 81 H -0.09 0.42 -0.48 -0.55 8.46 7.76 1r5zA1 ARG 81 HA -0.02 0.04 0.36 -0.75 4.34 3.97 1r5zA1 ARG 81 HB2 -0.03 0.07 -0.39 -0.04 1.90 1.51 1r5zA1 ARG 81 HB3 -0.02 0.07 -0.18 -0.04 1.80 1.62 1r5zA1 ARG 81 HG2 0.01 -0.06 -0.26 -0.04 1.67 1.32 1r5zA1 ARG 81 HG3 0.01 0.03 0.07 -0.04 1.67 1.73 1r5zA1 ARG 81 HD2 -0.01 -0.11 -0.01 -0.04 3.22 3.06 1r5zA1 ARG 81 HD3 0.00 -0.03 -0.03 -0.04 3.22 3.13 1r5zA1 GLU 82 H 0.00 0.48 -0.22 -0.55 8.60 8.32 1r5zA1 GLU 82 HA 0.02 0.03 0.36 -0.75 4.29 3.95 1r5zA1 GLU 82 HB2 0.03 0.09 0.11 -0.04 2.09 2.27 1r5zA1 GLU 82 HB3 0.02 -0.00 0.00 -0.04 1.99 1.97 1r5zA1 GLU 82 HG2 0.00 -0.01 -0.03 -0.04 2.34 2.26 1r5zA1 GLU 82 HG3 0.00 0.12 -0.05 -0.04 2.34 2.36 1r5zA1 ALA 83 H 0.08 0.44 -0.19 -0.55 8.40 8.18 1r5zA1 ALA 83 HA 0.10 0.05 0.32 -0.75 4.34 4.05 1r5zA1 ALA 83 HB3 0.24 -0.00 0.10 -0.04 1.41 1.70 1r5zA1 VAL 84 H 0.12 0.49 -0.16 -0.55 8.24 8.13 1r5zA1 VAL 84 HA 0.11 -0.01 0.32 -0.75 4.13 3.80 1r5zA1 VAL 84 HB 0.07 0.11 0.08 -0.04 2.12 2.34 1r5zA1 VAL 84 HG13 0.09 -0.00 -0.23 -0.04 0.97 0.78 1r5zA1 VAL 84 HG23 0.19 0.04 -0.04 -0.04 0.95 1.10 1r5zA1 ARG 85 H 0.06 0.65 -0.14 -0.55 8.46 8.48 1r5zA1 ARG 85 HA 0.07 -0.01 0.36 -0.75 4.34 4.01 1r5zA1 ARG 85 HB2 0.04 0.06 0.10 -0.04 1.90 2.06 1r5zA1 ARG 85 HB3 0.04 0.11 0.15 -0.04 1.80 2.06 1r5zA1 ARG 85 HG2 0.04 -0.04 -0.11 -0.04 1.67 1.52 1r5zA1 ARG 85 HG3 0.05 -0.05 0.05 -0.04 1.67 1.67 1r5zA1 ARG 85 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 1r5zA1 ARG 85 HD3 0.01 0.01 -0.03 -0.04 3.22 3.16 1r5zA1 LEU 86 H 0.08 0.48 -0.30 -0.55 8.37 8.08 1r5zA1 LEU 86 HA 0.11 -0.02 0.25 -0.75 4.35 3.94 1r5zA1 LEU 86 HB2 0.09 0.12 0.12 -0.04 1.64 1.93 1r5zA1 LEU 86 HB3 0.10 -0.07 -0.00 -0.04 1.64 1.63 1r5zA1 LEU 86 HG 0.05 0.30 0.04 -0.04 1.64 1.98 1r5zA1 LEU 86 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.82 1r5zA1 LEU 86 HD23 -0.01 -0.03 -0.02 -0.04 0.89 0.78 1r5zA1 LEU 87 H 0.10 0.41 -0.15 -0.55 8.37 8.18 1r5zA1 LEU 87 HA 0.11 -0.01 0.48 -0.75 4.35 4.18 1r5zA1 LEU 87 HB2 0.07 0.19 0.13 -0.04 1.64 1.98 1r5zA1 LEU 87 HB3 0.04 -0.03 -0.00 -0.04 1.64 1.60 1r5zA1 LEU 87 HG 0.07 0.23 0.10 -0.04 1.64 1.99 1r5zA1 LEU 87 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 1r5zA1 LEU 87 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 1r5zA1 LEU 88 H 0.09 0.51 -0.09 -0.55 8.37 8.33 1r5zA1 LEU 88 HA 0.08 0.16 0.53 -0.75 4.35 4.36 1r5zA1 LEU 88 HB2 0.10 0.06 0.03 -0.04 1.64 1.79 1r5zA1 LEU 88 HB3 0.11 -0.16 -0.18 -0.04 1.64 1.37 1r5zA1 LEU 88 HG 0.08 0.10 -0.04 -0.04 1.64 1.73 1r5zA1 LEU 88 HD13 0.08 0.04 -0.11 -0.04 0.93 0.90 1r5zA1 LEU 88 HD23 0.07 0.00 -0.19 -0.04 0.89 0.73 1r5zA1 LEU 89 H 0.14 0.81 0.02 -0.55 8.37 8.79 1r5zA1 LEU 89 HA 0.23 -0.08 0.60 -0.75 4.35 4.35 1r5zA1 LEU 89 HB2 0.27 0.14 0.11 -0.04 1.64 2.12 1r5zA1 LEU 89 HB3 0.48 -0.07 -0.02 -0.04 1.64 1.99 1r5zA1 LEU 89 HG 0.11 0.13 0.04 -0.04 1.64 1.88 1r5zA1 LEU 89 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.85 1r5zA1 LEU 89 HD23 0.01 -0.03 0.02 -0.04 0.89 0.86 1r5zA1 ARG 90 H 0.14 0.60 -0.23 -0.55 8.46 8.41 1r5zA1 ARG 90 HA -0.77 -0.02 0.44 -0.75 4.34 3.23 1r5zA1 ARG 90 HB2 0.18 0.09 0.13 -0.04 1.90 2.25 1r5zA1 ARG 90 HB3 0.09 0.17 0.12 -0.04 1.80 2.14 1r5zA1 ARG 90 HG2 -0.17 -0.07 0.06 -0.04 1.67 1.45 1r5zA1 ARG 90 HG3 0.26 -0.02 -0.01 -0.04 1.67 1.87 1r5zA1 ARG 90 HD2 0.17 0.03 -0.08 -0.04 3.22 3.30 1r5zA1 ARG 90 HD3 0.04 -0.02 -0.34 -0.04 3.22 2.85 1r5zA1 ASN 91 H 0.03 0.43 -0.19 -0.55 8.53 8.26 1r5zA1 ASN 91 HA 0.01 0.02 0.68 -0.75 4.76 4.71 1r5zA1 ASN 91 HB2 0.06 0.23 0.14 -0.04 2.88 3.26 1r5zA1 ASN 91 HB3 0.02 -0.13 -0.26 -0.04 2.79 2.38 1r5zA1 ASN 91 HD21 -0.00 -0.10 -0.02 -0.04 7.03 6.87 1r5zA1 ASN 91 HD22 0.02 0.69 0.09 -0.04 7.74 8.50 1r5zA1 ASP 92 H 0.11 0.47 -0.03 -0.55 8.40 8.40 1r5zA1 ASP 92 HA 0.19 0.02 0.53 -0.75 4.63 4.62 1r5zA1 ASP 92 HB2 0.26 0.25 0.20 -0.04 2.71 3.37 1r5zA1 ASP 92 HB3 0.25 -0.06 0.02 -0.04 2.70 2.87 1r5zA1 LEU 93 H -0.20 0.52 -0.22 -0.55 8.37 7.92 1r5zA1 LEU 93 HA -0.09 -0.02 0.44 -0.75 4.35 3.93 1r5zA1 LEU 93 HB2 -0.77 -0.03 0.08 -0.04 1.64 0.88 1r5zA1 LEU 93 HB3 -0.63 0.22 0.19 -0.04 1.64 1.37 1r5zA1 LEU 93 HG -0.11 0.01 -0.35 -0.04 1.64 1.14 1r5zA1 LEU 93 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 1r5zA1 LEU 93 HD23 -0.23 -0.01 -0.00 -0.04 0.89 0.60 1r5zA1 HIS 94 H -0.05 0.56 -0.06 -0.55 8.41 8.31 1r5zA1 HIS 94 HA -0.08 -0.00 0.39 -0.75 4.63 4.18 1r5zA1 HIS 94 HB2 -0.06 -0.00 0.10 -0.04 3.26 3.27 1r5zA1 HIS 94 HB3 -0.11 0.12 0.18 -0.04 3.20 3.35 1r5zA1 HIS 94 HD2 -0.03 -0.02 -0.00 -0.04 6.97 6.87 1r5zA1 HIS 94 HE1 -0.10 0.14 -0.08 -0.04 7.75 7.67 1r5zA1 ASN 95 H -0.19 0.54 -0.23 -0.55 8.53 8.11 1r5zA1 ASN 95 HA -0.51 0.09 0.43 -0.75 4.76 4.02 1r5zA1 ASN 95 HB2 -1.00 0.10 0.18 -0.04 2.88 2.12 1r5zA1 ASN 95 HB3 -1.82 -0.06 -0.00 -0.04 2.79 0.86 1r5zA1 ASN 95 HD21 -0.13 0.48 -0.01 -0.04 7.03 7.32 1r5zA1 ASN 95 HD22 -0.53 -0.10 -0.03 -0.04 7.74 7.04 1r5zA1 LEU 96 H -0.28 0.63 -0.07 -0.55 8.37 8.11 1r5zA1 LEU 96 HA 0.04 0.01 0.50 -0.75 4.35 4.15 1r5zA1 LEU 96 HB2 0.31 -0.01 0.07 -0.04 1.64 1.97 1r5zA1 LEU 96 HB3 0.04 0.09 0.12 -0.04 1.64 1.86 1r5zA1 LEU 96 HG 0.07 -0.01 -0.24 -0.04 1.64 1.43 1r5zA1 LEU 96 HD13 0.21 -0.02 -0.01 -0.04 0.93 1.08 1r5zA1 LEU 96 HD23 0.11 -0.01 -0.07 -0.04 0.89 0.88 1r5zA1 GLN 97 H -0.14 0.66 -0.10 -0.55 8.47 8.35 1r5zA1 GLN 97 HA -0.03 -0.02 0.42 -0.75 4.36 3.97 1r5zA1 GLN 97 HB2 -0.15 0.15 0.14 -0.04 2.15 2.26 1r5zA1 GLN 97 HB3 -0.06 -0.07 -0.04 -0.04 2.02 1.81 1r5zA1 GLN 97 HG2 0.01 -0.06 0.04 -0.04 2.40 2.35 1r5zA1 GLN 97 HG3 -0.02 0.07 0.03 -0.04 2.39 2.43 1r5zA1 GLN 97 HE21 0.09 -0.05 -0.04 -0.04 6.97 6.93 1r5zA1 GLN 97 HE22 0.07 0.24 0.06 -0.04 7.69 8.02 1r5zA1 ALA 98 H -0.36 0.60 -0.19 -0.55 8.40 7.90 1r5zA1 ALA 98 HA -0.15 -0.02 0.41 -0.75 4.34 3.83 1r5zA1 ALA 98 HB3 -0.40 0.02 0.11 -0.04 1.41 1.10 1r5zA1 LEU 99 H -0.13 0.63 -0.11 -0.55 8.37 8.21 1r5zA1 LEU 99 HA 0.15 0.02 0.49 -0.75 4.35 4.26 1r5zA1 LEU 99 HB2 0.09 0.07 0.19 -0.04 1.64 1.95 1r5zA1 LEU 99 HB3 0.25 -0.04 -0.09 -0.04 1.64 1.71 1r5zA1 LEU 99 HG -0.02 0.04 0.03 -0.04 1.64 1.65 1r5zA1 LEU 99 HD13 0.19 -0.02 -0.10 -0.04 0.93 0.95 1r5zA1 LEU 99 HD23 0.58 -0.01 -0.01 -0.04 0.89 1.40 1r5zA1 LEU 100 H 0.03 0.66 -0.04 -0.55 8.37 8.48 1r5zA1 LEU 100 HA 0.02 0.03 0.52 -0.75 4.35 4.17 1r5zA1 LEU 100 HB2 0.01 0.11 0.10 -0.04 1.64 1.82 1r5zA1 LEU 100 HB3 0.02 -0.07 -0.06 -0.04 1.64 1.49 1r5zA1 LEU 100 HG 0.05 0.12 0.04 -0.04 1.64 1.82 1r5zA1 LEU 100 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 1r5zA1 LEU 100 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.84 1r5zA1 ARG 101 H 0.00 0.56 -0.21 -0.55 8.46 8.25 1r5zA1 ARG 101 HA 0.02 -0.02 0.50 -0.75 4.34 4.08 1r5zA1 ARG 101 HB2 0.00 -0.03 0.08 -0.04 1.90 1.90 1r5zA1 ARG 101 HB3 -0.01 0.14 0.16 -0.04 1.80 2.04 1r5zA1 ARG 101 HG2 0.01 0.03 -0.18 -0.04 1.67 1.50 1r5zA1 ARG 101 HG3 0.01 -0.06 0.00 -0.04 1.67 1.59 1r5zA1 ARG 101 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.16 1r5zA1 ARG 101 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.13 1r5zA1 ALA 102 H 0.05 0.63 -0.10 -0.55 8.40 8.43 1r5zA1 ALA 102 HA 0.07 -0.04 0.39 -0.75 4.34 4.01 1r5zA1 ALA 102 HB3 0.18 0.07 0.01 -0.04 1.41 1.62 1r5zA1 LYS 103 H 0.11 0.60 -0.15 -0.55 8.42 8.42 1r5zA1 LYS 103 HA -0.08 0.04 0.46 -0.75 4.32 3.98 1r5zA1 LYS 103 HB2 -0.34 0.04 0.14 -0.04 1.87 1.68 1r5zA1 LYS 103 HB3 -0.09 0.02 0.18 -0.04 1.79 1.86 1r5zA1 LYS 103 HG2 -0.22 -0.04 -0.02 -0.04 1.46 1.15 1r5zA1 LYS 103 HG3 -0.17 -0.04 -0.12 -0.04 1.46 1.09 1r5zA1 LYS 103 HD2 -0.55 -0.09 0.06 -0.04 1.69 1.07 1r5zA1 LYS 103 HD3 -1.23 0.04 0.08 -0.04 1.68 0.53 1r5zA1 LYS 103 HE2 -0.23 0.00 -0.01 -0.04 2.99 2.71 1r5zA1 LYS 103 HE3 -0.17 -0.11 -0.01 -0.04 2.99 2.65 1r5zA1 ALA 104 H 0.00 0.53 -0.12 -0.55 8.40 8.26 1r5zA1 ALA 104 HA -0.01 0.04 0.50 -0.75 4.34 4.12 1r5zA1 ALA 104 HB3 0.01 -0.02 0.11 -0.04 1.41 1.47 1r5zA1 THR 105 H 0.03 0.47 -0.25 -0.55 8.28 7.98 1r5zA1 THR 105 HA 0.02 0.17 0.96 -0.75 4.39 4.78 1r5zA1 THR 105 HB 0.02 -0.07 0.17 -0.04 4.32 4.40 1r5zA1 THR 105 HG23 0.02 -0.01 -0.00 -0.04 1.22 1.18 1r5zA1 GLY 106 H 0.05 0.36 -0.23 -0.55 8.43 8.06 1r5zA1 GLY 106 HA2 0.07 -0.00 0.22 -0.51 4.01 3.78 1r5zA1 GLY 106 HA3 0.04 0.03 0.31 -0.51 4.01 3.88 1r5zA1 ARG 107 H 0.09 0.52 -0.00 -0.55 8.46 8.52 1r5zA1 ARG 107 HA 0.03 0.08 0.64 -0.75 4.34 4.35 1r5zA1 ARG 107 HB2 0.02 -0.00 -0.03 -0.04 1.90 1.84 1r5zA1 ARG 107 HB3 0.06 -0.07 0.10 -0.04 1.80 1.85 1r5zA1 ARG 107 HG2 -0.02 0.15 -0.36 -0.04 1.67 1.40 1r5zA1 ARG 107 HG3 -0.01 -0.04 -0.07 -0.04 1.67 1.51 1r5zA1 ARG 107 HD2 -0.01 -0.05 -0.13 -0.04 3.22 2.99 1r5zA1 ARG 107 HD3 -0.04 0.16 -0.25 -0.04 3.22 3.05 1r5zA1 PRO 108 HA 0.05 0.18 0.42 -0.51 4.44 4.58 1r5zA1 PRO 108 HB2 -0.03 -0.16 0.02 -0.04 2.28 2.07 1r5zA1 PRO 108 HB3 0.03 0.08 0.08 -0.04 2.02 2.18 1r5zA1 PRO 108 HG2 -0.02 -0.04 0.04 -0.04 2.03 1.97 1r5zA1 PRO 108 HG3 0.02 0.09 0.07 -0.04 2.03 2.16 1r5zA1 PRO 108 HD2 -0.01 0.06 0.17 -0.04 3.68 3.87 1r5zA1 PRO 108 HD3 0.02 0.33 0.24 -0.04 3.65 4.21 1r5zA1 PHE 109 H -0.33 0.16 0.11 -0.55 8.34 7.72 1r5zA1 PHE 109 HA -0.65 0.15 0.28 -0.75 4.62 3.64 1r5zA1 PHE 109 HB2 -1.13 0.09 0.09 -0.04 3.15 2.16 1r5zA1 PHE 109 HB3 -0.34 -0.07 0.09 -0.04 3.06 2.71 1r5zA1 PHE 109 HD2 -0.15 0.01 -0.08 -0.04 7.28 7.02 1r5zA1 PHE 109 HE2 0.08 -0.01 -0.15 -0.04 7.38 7.26 1r5zA1 PHE 109 HZ 0.16 -0.00 -0.09 -0.04 7.32 7.35 1r5zA1 GLU 110 H -0.10 0.04 -0.24 -0.55 8.60 7.76 1r5zA1 GLU 110 HA -0.25 0.08 0.32 -0.75 4.29 3.68 1r5zA1 GLU 110 HB2 -0.05 0.00 -0.00 -0.04 2.09 2.00 1r5zA1 GLU 110 HB3 -0.06 0.00 0.03 -0.04 1.99 1.91 1r5zA1 GLU 110 HG2 0.01 0.00 0.00 -0.04 2.34 2.31 1r5zA1 GLU 110 HG3 0.04 0.02 -0.01 -0.04 2.34 2.35 1r5zA1 GLU 111 H -0.15 0.36 -0.52 -0.55 8.60 7.74 1r5zA1 GLU 111 HA -0.10 0.14 0.63 -0.75 4.29 4.21 1r5zA1 GLU 111 HB2 -0.06 0.09 -0.09 -0.04 2.09 1.99 1r5zA1 GLU 111 HB3 -0.05 -0.03 0.07 -0.04 1.99 1.94 1r5zA1 GLU 111 HG2 -0.04 -0.02 -0.12 -0.04 2.34 2.12 1r5zA1 GLU 111 HG3 -0.05 -0.10 -0.08 -0.04 2.34 2.08 1r5zA1 VAL 112 H -0.35 0.57 -0.34 -0.55 8.24 7.58 1r5zA1 VAL 112 HA -0.13 0.03 0.61 -0.75 4.13 3.89 1r5zA1 VAL 112 HB -0.50 0.07 0.04 -0.04 2.12 1.69 1r5zA1 VAL 112 HG13 -0.16 -0.02 -0.33 -0.04 0.97 0.42 1r5zA1 VAL 112 HG23 -0.09 0.01 -0.07 -0.04 0.95 0.75 1r5zA1 LEU 113 H -0.07 0.13 0.07 -0.55 8.37 7.96 1r5zA1 LEU 113 HA -0.07 0.07 0.44 -0.75 4.35 4.04 1r5zA1 LEU 113 HB2 -0.01 0.05 0.04 -0.04 1.64 1.68 1r5zA1 LEU 113 HB3 0.05 -0.03 0.15 -0.04 1.64 1.78 1r5zA1 LEU 113 HG 0.07 -0.08 -0.37 -0.04 1.64 1.21 1r5zA1 LEU 113 HD13 -0.03 0.02 -0.18 -0.04 0.93 0.70 1r5zA1 LEU 113 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.82 1r5zA1 LEU 114 H -0.09 0.23 0.10 -0.55 8.37 8.06 1r5zA1 LEU 114 HA -0.16 0.14 0.86 -0.75 4.35 4.43 1r5zA1 LEU 114 HB2 -0.06 -0.03 0.12 -0.04 1.64 1.62 1r5zA1 LEU 114 HB3 -0.14 0.04 -0.02 -0.04 1.64 1.48 1r5zA1 LEU 114 HG -0.24 0.14 -0.30 -0.04 1.64 1.20 1r5zA1 LEU 114 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.91 1r5zA1 LEU 114 HD23 -0.55 0.02 -0.04 -0.04 0.89 0.28 1r5zA1 LEU 115 H -0.01 0.13 -0.06 -0.55 8.37 7.89 1r5zA1 LEU 115 HA -0.03 0.14 0.58 -0.75 4.35 4.28 1r5zA1 LEU 115 HB2 -0.06 -0.02 0.04 -0.04 1.64 1.55 1r5zA1 LEU 115 HB3 -0.07 0.08 0.07 -0.04 1.64 1.69 1r5zA1 LEU 115 HG -0.31 -0.04 -0.13 -0.04 1.64 1.12 1r5zA1 LEU 115 HD13 -0.67 -0.01 -0.03 -0.04 0.93 0.18 1r5zA1 LEU 115 HD23 -0.11 0.01 -0.03 -0.04 0.89 0.71 1r5zA1 PRO 116 HA 0.08 0.03 0.42 -0.51 4.44 4.46 1r5zA1 PRO 116 HB2 0.04 0.04 -0.05 -0.04 2.28 2.27 1r5zA1 PRO 116 HB3 0.04 0.01 -0.03 -0.04 2.02 1.99 1r5zA1 PRO 116 HG2 0.01 0.02 0.09 -0.04 2.03 2.11 1r5zA1 PRO 116 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 1r5zA1 PRO 116 HD2 -0.02 0.05 0.17 -0.04 3.68 3.84 1r5zA1 PRO 116 HD3 -0.00 0.16 0.14 -0.04 3.65 3.91 1r5zA1 GLY 117 H 0.14 0.12 0.11 -0.55 8.43 8.25 1r5zA1 GLY 117 HA2 0.13 0.22 0.75 -0.51 4.01 4.60 1r5zA1 GLY 117 HA3 0.21 -0.04 0.20 -0.51 4.01 3.87 1r5zA1 THR 118 H 0.25 0.09 0.07 -0.55 8.28 8.14 1r5zA1 THR 118 HA 0.12 0.31 0.97 -0.75 4.39 5.04 1r5zA1 THR 118 HB 0.10 0.05 0.13 -0.04 4.32 4.56 1r5zA1 THR 118 HG23 0.13 0.01 -0.13 -0.04 1.22 1.18 1r5zA1 LEU 119 H 0.27 0.06 0.01 -0.55 8.37 8.16 1r5zA1 LEU 119 HA -0.01 0.24 1.02 -0.75 4.35 4.85 1r5zA1 LEU 119 HB2 -0.32 -0.03 0.04 -0.04 1.64 1.29 1r5zA1 LEU 119 HB3 -0.51 0.03 -0.00 -0.04 1.64 1.12 1r5zA1 LEU 119 HG 0.03 -0.11 -0.13 -0.04 1.64 1.38 1r5zA1 LEU 119 HD13 -0.89 0.00 -0.05 -0.04 0.93 -0.05 1r5zA1 LEU 119 HD23 -0.04 0.05 -0.02 -0.04 0.89 0.85 1r5zA1 ARG 120 H -0.03 0.16 0.11 -0.55 8.46 8.15 1r5zA1 ARG 120 HA 0.10 0.15 0.48 -0.75 4.34 4.31 1r5zA1 ARG 120 HB2 -0.02 -0.06 0.08 -0.04 1.90 1.85 1r5zA1 ARG 120 HB3 0.04 -0.09 0.05 -0.04 1.80 1.75 1r5zA1 ARG 120 HG2 0.04 0.07 0.04 -0.04 1.67 1.77 1r5zA1 ARG 120 HG3 0.01 0.06 0.07 -0.04 1.67 1.77 1r5zA1 ARG 120 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 1r5zA1 ARG 120 HD3 0.01 0.07 0.01 -0.04 3.22 3.27 1r5zA1 GLU 121 H 0.16 0.22 0.15 -0.55 8.60 8.59 1r5zA1 GLU 121 HA 0.46 0.13 0.37 -0.75 4.29 4.50 1r5zA1 GLU 121 HB2 0.18 0.08 0.12 -0.04 2.09 2.44 1r5zA1 GLU 121 HB3 0.15 -0.02 0.06 -0.04 1.99 2.15 1r5zA1 GLU 121 HG2 0.41 -0.06 0.03 -0.04 2.34 2.68 1r5zA1 GLU 121 HG3 0.20 0.09 0.01 -0.04 2.34 2.60 1r5zA1 GLU 122 H 0.07 0.10 -0.23 -0.55 8.60 7.99 1r5zA1 GLU 122 HA 0.02 0.09 0.38 -0.75 4.29 4.03 1r5zA1 GLU 122 HB2 -0.01 0.06 -0.05 -0.04 2.09 2.05 1r5zA1 GLU 122 HB3 0.02 0.04 0.03 -0.04 1.99 2.05 1r5zA1 GLU 122 HG2 -0.01 -0.15 -0.11 -0.04 2.34 2.03 1r5zA1 GLU 122 HG3 -0.01 0.08 -0.10 -0.04 2.34 2.27 1r5zA1 VAL 123 H -0.07 0.19 -0.34 -0.55 8.24 7.47 1r5zA1 VAL 123 HA -0.14 0.11 0.70 -0.75 4.13 4.04 1r5zA1 VAL 123 HB -0.47 0.13 0.03 -0.04 2.12 1.77 1r5zA1 VAL 123 HG13 -0.41 0.02 -0.13 -0.04 0.97 0.40 1r5zA1 VAL 123 HG23 -0.14 -0.02 0.03 -0.04 0.95 0.79 1r5zA1 TRP 124 H -0.06 0.33 -0.16 -0.55 7.97 7.54 1r5zA1 TRP 124 HA 0.05 0.03 0.34 -0.75 4.62 4.28 1r5zA1 TRP 124 HB2 0.28 0.12 0.11 -0.04 3.23 3.70 1r5zA1 TRP 124 HB3 0.32 0.02 -0.00 -0.04 3.23 3.52 1r5zA1 TRP 124 HD1 0.09 -0.03 -0.20 -0.04 7.22 7.05 1r5zA1 TRP 124 HE1 0.04 0.02 -0.05 -0.04 10.20 10.16 1r5zA1 TRP 124 HE3 0.06 -0.00 -0.06 -0.04 7.59 7.55 1r5zA1 TRP 124 HZ2 -0.06 -0.11 0.04 -0.04 7.44 7.27 1r5zA1 TRP 124 HZ3 -0.04 -0.01 -0.08 -0.04 7.13 6.96 1r5zA1 TRP 124 HH2 -0.15 0.03 -0.01 -0.04 7.19 7.02 1r5zA1 ARG 125 H -0.00 0.47 -0.13 -0.55 8.46 8.25 1r5zA1 ARG 125 HA -1.55 0.04 0.29 -0.75 4.34 2.36 1r5zA1 ARG 125 HB2 -0.45 0.01 0.04 -0.04 1.90 1.46 1r5zA1 ARG 125 HB3 -0.18 0.01 0.11 -0.04 1.80 1.70 1r5zA1 ARG 125 HG2 -0.23 0.03 -0.29 -0.04 1.67 1.13 1r5zA1 ARG 125 HG3 -0.54 -0.04 -0.00 -0.04 1.67 1.05 1r5zA1 ARG 125 HD2 -0.06 0.01 -0.07 -0.04 3.22 3.06 1r5zA1 ARG 125 HD3 -0.05 -0.01 -0.05 -0.04 3.22 3.07 1r5zA1 GLN 126 H -0.11 0.52 -0.20 -0.55 8.47 8.14 1r5zA1 GLN 126 HA -0.07 0.01 0.42 -0.75 4.36 3.97 1r5zA1 GLN 126 HB2 -0.08 0.17 0.16 -0.04 2.15 2.35 1r5zA1 GLN 126 HB3 -0.05 -0.05 -0.11 -0.04 2.02 1.77 1r5zA1 GLN 126 HG2 -0.04 -0.05 0.03 -0.04 2.40 2.29 1r5zA1 GLN 126 HG3 -0.06 0.08 0.07 -0.04 2.39 2.45 1r5zA1 GLN 126 HE21 -0.04 -0.00 -0.01 -0.04 6.97 6.88 1r5zA1 GLN 126 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.58 1r5zA1 ALA 127 H -0.03 0.45 -0.32 -0.55 8.40 7.95 1r5zA1 ALA 127 HA -0.00 -0.00 0.51 -0.75 4.34 4.09 1r5zA1 ALA 127 HB3 0.08 0.01 0.07 -0.04 1.41 1.53 1r5zA1 TYR 128 H 0.11 0.53 -0.11 -0.55 8.29 8.27 1r5zA1 TYR 128 HA 0.06 0.02 0.31 -0.75 4.56 4.20 1r5zA1 TYR 128 HB2 0.10 0.01 0.10 -0.04 3.06 3.23 1r5zA1 TYR 128 HB3 -0.22 0.07 0.13 -0.04 2.98 2.92 1r5zA1 TYR 128 HD2 0.12 0.02 -0.15 -0.04 7.15 7.10 1r5zA1 TYR 128 HE2 0.09 0.01 -0.13 -0.04 6.85 6.78 1r5zA1 GLU 129 H 0.04 0.37 -0.27 -0.55 8.60 8.19 1r5zA1 GLU 129 HA 0.09 0.06 0.39 -0.75 4.29 4.07 1r5zA1 GLU 129 HB2 -0.01 0.03 0.10 -0.04 2.09 2.16 1r5zA1 GLU 129 HB3 0.02 -0.09 0.07 -0.04 1.99 1.95 1r5zA1 GLU 129 HG2 0.11 -0.03 -0.00 -0.04 2.34 2.38 1r5zA1 GLU 129 HG3 0.03 0.07 0.03 -0.04 2.34 2.42 1r5zA1 ALA 130 H -0.01 0.28 -0.62 -0.55 8.40 7.51 1r5zA1 ALA 130 HA -0.01 -0.05 0.19 -0.75 4.34 3.71 1r5zA1 ALA 130 HB3 -0.02 -0.02 -0.10 -0.04 1.41 1.24 1r5zA1 GLN 131 H -0.01 -0.00 0.18 -0.55 8.47 8.09 1r5zA1 GLN 131 HA -0.01 0.17 0.23 -0.75 4.36 3.99 1r5zA1 GLN 131 HB2 -0.01 -0.12 0.13 -0.04 2.15 2.11 1r5zA1 GLN 131 HB3 -0.01 0.01 0.06 -0.04 2.02 2.04 1r5zA1 GLN 131 HG2 -0.01 -0.00 0.11 -0.04 2.40 2.46 1r5zA1 GLN 131 HG3 -0.01 -0.03 0.06 -0.04 2.39 2.37 1r5zA1 GLN 131 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1r5zA1 GLN 131 HE22 -0.00 0.09 -0.00 -0.04 7.69 7.73 1r5zA1 ASP 132 H -0.02 0.08 0.01 -0.55 8.40 7.93 1r5zA1 ASP 132 HA -0.02 0.29 0.71 -0.75 4.63 4.86 1r5zA1 ASP 132 HB2 -0.01 0.01 0.13 -0.04 2.71 2.80 1r5zA1 ASP 132 HB3 -0.01 0.19 -0.12 -0.04 2.70 2.72 1r5zA1 PRO 133 HA -0.00 0.12 0.38 -0.51 4.44 4.43 1r5zA1 PRO 133 HB2 0.00 0.02 0.01 -0.04 2.28 2.28 1r5zA1 PRO 133 HB3 0.01 0.08 0.07 -0.04 2.02 2.13 1r5zA1 PRO 133 HG2 0.00 0.09 0.09 -0.04 2.03 2.17 1r5zA1 PRO 133 HG3 -0.01 0.11 0.08 -0.04 2.03 2.17 1r5zA1 PRO 133 HD2 -0.00 0.08 0.20 -0.04 3.68 3.92 1r5zA1 PRO 133 HD3 -0.01 0.23 0.23 -0.04 3.65 4.05 1r5zA1 ALA 134 H -0.00 0.15 -0.18 -0.55 8.40 7.83 1r5zA1 ALA 134 HA 0.00 0.12 0.50 -0.75 4.34 4.21 1r5zA1 ALA 134 HB3 -0.00 0.02 0.00 -0.04 1.41 1.39 1r5zA1 GLY 135 H -0.01 0.10 -0.19 -0.55 8.43 7.78 1r5zA1 GLY 135 HA2 -0.01 0.06 0.50 -0.51 4.01 4.05 1r5zA1 GLY 135 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.77 1r5zA1 MET 136 H -0.01 0.40 -0.15 -0.55 8.47 8.16 1r5zA1 MET 136 HA -0.01 0.10 0.49 -0.75 4.52 4.35 1r5zA1 MET 136 HB2 -0.01 0.10 0.05 -0.04 2.15 2.25 1r5zA1 MET 136 HB3 0.01 0.06 0.11 -0.04 2.03 2.17 1r5zA1 MET 136 HG2 0.04 -0.11 -0.14 -0.04 2.63 2.39 1r5zA1 MET 136 HG3 0.04 0.12 0.02 -0.04 2.56 2.69 1r5zA1 MET 136 HE3 -0.01 0.07 -0.11 -0.04 2.10 2.00 1r5zA1 ALA 137 H 0.00 0.54 -0.11 -0.55 8.40 8.28 1r5zA1 ALA 137 HA 0.01 0.01 0.46 -0.75 4.34 4.07 1r5zA1 ALA 137 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1r5zA1 GLN 138 H -0.01 0.47 -0.20 -0.55 8.47 8.19 1r5zA1 GLN 138 HA -0.01 0.01 0.40 -0.75 4.36 4.01 1r5zA1 GLN 138 HB2 -0.01 0.08 0.17 -0.04 2.15 2.35 1r5zA1 GLN 138 HB3 -0.01 -0.03 0.02 -0.04 2.02 1.95 1r5zA1 GLN 138 HG2 -0.00 -0.04 0.01 -0.04 2.40 2.32 1r5zA1 GLN 138 HG3 -0.00 0.24 0.08 -0.04 2.39 2.67 1r5zA1 GLN 138 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.87 1r5zA1 GLN 138 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 1r5zA1 VAL 139 H -0.03 0.54 -0.21 -0.55 8.24 8.00 1r5zA1 VAL 139 HA -0.05 -0.01 0.41 -0.75 4.13 3.72 1r5zA1 VAL 139 HB -0.05 0.17 0.13 -0.04 2.12 2.33 1r5zA1 VAL 139 HG13 -0.13 -0.03 -0.16 -0.04 0.97 0.62 1r5zA1 VAL 139 HG23 -0.04 0.05 -0.08 -0.04 0.95 0.84 1r5zA1 LEU 140 H -0.06 0.42 -0.21 -0.55 8.37 7.97 1r5zA1 LEU 140 HA -0.17 0.03 0.43 -0.75 4.35 3.89 1r5zA1 LEU 140 HB2 -0.02 0.10 0.04 -0.04 1.64 1.72 1r5zA1 LEU 140 HB3 -0.06 -0.17 -0.03 -0.04 1.64 1.33 1r5zA1 LEU 140 HG -0.07 0.24 0.04 -0.04 1.64 1.80 1r5zA1 LEU 140 HD13 0.04 -0.03 -0.15 -0.04 0.93 0.75 1r5zA1 LEU 140 HD23 -0.38 -0.02 -0.10 -0.04 0.89 0.35 1r5zA1 ALA 141 H -0.02 0.48 -0.21 -0.55 8.40 8.10 1r5zA1 ALA 141 HA 0.01 -0.02 0.64 -0.75 4.34 4.22 1r5zA1 ALA 141 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 1r5zA1 VAL 142 H -0.03 0.48 -0.14 -0.55 8.24 7.99 1r5zA1 VAL 142 HA -0.02 -0.00 0.39 -0.75 4.13 3.75 1r5zA1 VAL 142 HB -0.02 -0.06 0.08 -0.04 2.12 2.07 1r5zA1 VAL 142 HG13 -0.02 0.05 0.05 -0.04 0.97 1.01 1r5zA1 VAL 142 HG23 -0.05 0.08 0.12 -0.04 0.95 1.06 1r5zA1 PRO 143 HA -0.01 0.12 0.56 -0.51 4.44 4.60 1r5zA1 PRO 143 HB2 0.00 0.00 0.12 -0.04 2.28 2.37 1r5zA1 PRO 143 HB3 -0.03 -0.03 0.10 -0.04 2.02 2.02 1r5zA1 PRO 143 HG2 -0.01 0.02 -0.02 -0.04 2.03 1.98 1r5zA1 PRO 143 HG3 -0.09 -0.06 0.06 -0.04 2.03 1.89 1r5zA1 PRO 143 HD2 -0.05 0.15 -0.35 -0.04 3.68 3.40 1r5zA1 PRO 143 HD3 -0.06 0.09 0.12 -0.04 3.65 3.75 1r5zA1 GLY 144 H 0.00 0.65 -0.73 -0.55 8.43 7.80 1r5zA1 GLY 144 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 1r5zA1 GLY 144 HA3 -0.00 0.01 0.40 -0.51 4.01 3.90 1r5zA1 HIS 145 H 0.09 0.41 -0.07 -0.55 8.41 8.29 1r5zA1 HIS 145 HA 0.01 0.16 0.31 -0.75 4.63 4.35 1r5zA1 HIS 145 HB2 -0.06 0.09 0.04 -0.04 3.26 3.29 1r5zA1 HIS 145 HB3 -0.03 -0.08 0.07 -0.04 3.20 3.11 1r5zA1 HIS 145 HD2 0.01 0.05 -0.06 -0.04 6.97 6.92 1r5zA1 HIS 145 HE1 0.16 0.04 -0.01 -0.04 7.75 7.89 1r5zA1 PRO 146 HA 0.05 0.09 0.42 -0.51 4.44 4.49 1r5zA1 PRO 146 HB2 0.06 0.01 0.03 -0.04 2.28 2.33 1r5zA1 PRO 146 HB3 -0.02 0.08 0.13 -0.04 2.02 2.17 1r5zA1 PRO 146 HG2 0.01 -0.04 0.07 -0.04 2.03 2.03 1r5zA1 PRO 146 HG3 -0.10 0.07 0.07 -0.04 2.03 2.03 1r5zA1 PRO 146 HD2 -1.09 0.05 0.23 -0.04 3.68 2.83 1r5zA1 PRO 146 HD3 -0.23 0.26 0.23 -0.04 3.65 3.88 1r5zA1 LEU 147 H 0.77 0.14 -0.30 -0.55 8.37 8.43 1r5zA1 LEU 147 HA 0.19 0.08 0.47 -0.75 4.35 4.33 1r5zA1 LEU 147 HB2 0.07 0.03 -0.08 -0.04 1.64 1.62 1r5zA1 LEU 147 HB3 0.12 0.02 -0.05 -0.04 1.64 1.69 1r5zA1 LEU 147 HG 0.43 -0.03 -0.05 -0.04 1.64 1.94 1r5zA1 LEU 147 HD13 0.05 -0.00 -0.22 -0.04 0.93 0.72 1r5zA1 LEU 147 HD23 0.16 0.01 -0.04 -0.04 0.89 0.98 1r5zA1 ALA 148 H 0.14 0.46 -0.34 -0.55 8.40 8.10 1r5zA1 ALA 148 HA 0.04 0.03 0.48 -0.75 4.34 4.14 1r5zA1 ALA 148 HB3 0.04 0.03 -0.08 -0.04 1.41 1.35 1r5zA1 ARG 149 H 0.06 0.26 -0.20 -0.55 8.46 8.03 1r5zA1 ARG 149 HA 0.03 0.05 0.32 -0.75 4.34 3.99 1r5zA1 ARG 149 HB2 0.04 0.08 0.09 -0.04 1.90 2.07 1r5zA1 ARG 149 HB3 0.03 0.01 -0.04 -0.04 1.80 1.75 1r5zA1 ARG 149 HG2 0.02 -0.01 -0.02 -0.04 1.67 1.62 1r5zA1 ARG 149 HG3 0.02 0.00 -0.04 -0.04 1.67 1.62 1r5zA1 ARG 149 HD2 0.01 0.01 -0.02 -0.04 3.22 3.19 1r5zA1 ARG 149 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 1r5zA1 ALA 150 H 0.08 0.37 -0.17 -0.55 8.40 8.13 1r5zA1 ALA 150 HA 0.06 0.06 0.45 -0.75 4.34 4.16 1r5zA1 ALA 150 HB3 0.10 0.01 0.07 -0.04 1.41 1.55 1r5zA1 LEU 151 H 0.07 0.65 -0.15 -0.55 8.37 8.39 1r5zA1 LEU 151 HA 0.06 0.01 0.37 -0.75 4.35 4.03 1r5zA1 LEU 151 HB2 0.07 0.01 0.09 -0.04 1.64 1.77 1r5zA1 LEU 151 HB3 0.05 0.12 0.17 -0.04 1.64 1.93 1r5zA1 LEU 151 HG 0.04 -0.02 -0.16 -0.04 1.64 1.46 1r5zA1 LEU 151 HD13 0.05 -0.01 -0.00 -0.04 0.93 0.92 1r5zA1 LEU 151 HD23 0.04 -0.01 -0.07 -0.04 0.89 0.81 1r5zA1 ARG 152 H 0.04 0.49 -0.17 -0.55 8.46 8.27 1r5zA1 ARG 152 HA 0.03 -0.01 0.29 -0.75 4.34 3.89 1r5zA1 ARG 152 HB2 0.03 0.10 0.10 -0.04 1.90 2.08 1r5zA1 ARG 152 HB3 0.02 -0.04 -0.03 -0.04 1.80 1.71 1r5zA1 ARG 152 HG2 0.02 0.03 0.06 -0.04 1.67 1.75 1r5zA1 ARG 152 HG3 0.02 -0.02 -0.05 -0.04 1.67 1.58 1r5zA1 ARG 152 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 1r5zA1 ARG 152 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 1r5zA1 ALA 153 H 0.03 0.51 -0.24 -0.55 8.40 8.16 1r5zA1 ALA 153 HA 0.02 0.02 0.44 -0.75 4.34 4.07 1r5zA1 ALA 153 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 1r5zA1 VAL 154 H 0.04 0.50 -0.12 -0.55 8.24 8.11 1r5zA1 VAL 154 HA 0.04 0.05 0.48 -0.75 4.13 3.94 1r5zA1 VAL 154 HB 0.06 0.08 0.14 -0.04 2.12 2.36 1r5zA1 VAL 154 HG13 0.07 0.02 -0.10 -0.04 0.97 0.91 1r5zA1 VAL 154 HG23 0.06 0.02 -0.11 -0.04 0.95 0.89 1r5zA1 LEU 155 H 0.04 0.59 -0.01 -0.55 8.37 8.44 1r5zA1 LEU 155 HA 0.03 0.29 0.57 -0.75 4.35 4.48 1r5zA1 LEU 155 HB2 0.03 0.07 0.09 -0.04 1.64 1.78 1r5zA1 LEU 155 HB3 0.02 -0.07 0.04 -0.04 1.64 1.59 1r5zA1 LEU 155 HG 0.04 0.09 0.08 -0.04 1.64 1.81 1r5zA1 LEU 155 HD13 0.02 -0.04 -0.06 -0.04 0.93 0.82 1r5zA1 LEU 155 HD23 0.03 0.01 0.05 -0.04 0.89 0.94 1r5zA1 ARG 156 H 0.02 0.35 -0.41 -0.55 8.46 7.87 1r5zA1 ARG 156 HA 0.02 -0.01 0.41 -0.75 4.34 4.01 1r5zA1 ARG 156 HB2 0.02 0.20 0.12 -0.04 1.90 2.19 1r5zA1 ARG 156 HB3 0.01 -0.08 0.02 -0.04 1.80 1.72 1r5zA1 ARG 156 HG2 0.01 -0.08 0.02 -0.04 1.67 1.59 1r5zA1 ARG 156 HG3 0.02 0.32 0.09 -0.04 1.67 2.05 1r5zA1 ARG 156 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 1r5zA1 ARG 156 HD3 0.01 -0.07 -0.02 -0.04 3.22 3.10 1r5zA1 GLU 157 H 0.03 0.31 -0.45 -0.55 8.60 7.94 1r5zA1 GLU 157 HA 0.02 0.07 0.61 -0.75 4.29 4.24 1r5zA1 GLU 157 HB2 0.03 0.16 0.12 -0.04 2.09 2.35 1r5zA1 GLU 157 HB3 0.02 -0.11 0.01 -0.04 1.99 1.87 1r5zA1 GLU 157 HG2 0.01 0.15 0.05 -0.04 2.34 2.51 1r5zA1 GLU 157 HG3 0.00 -0.05 0.02 -0.04 2.34 2.28 1r5zA1 THR 158 H 0.04 0.58 0.12 -0.55 8.28 8.47 1r5zA1 THR 158 HA 0.04 0.07 0.60 -0.75 4.39 4.35 1r5zA1 THR 158 HB 0.08 0.15 -0.19 -0.04 4.32 4.31 1r5zA1 THR 158 HG23 0.10 0.02 -0.23 -0.04 1.22 1.07 1r5zA1 GLN 159 H 0.03 0.10 0.11 -0.55 8.47 8.18 1r5zA1 GLN 159 HA 0.03 0.22 0.66 -0.75 4.36 4.52 1r5zA1 GLN 159 HB2 0.02 -0.02 0.03 -0.04 2.15 2.14 1r5zA1 GLN 159 HB3 0.02 -0.01 0.17 -0.04 2.02 2.15 1r5zA1 GLN 159 HG2 0.02 -0.03 -0.01 -0.04 2.40 2.33 1r5zA1 GLN 159 HG3 0.02 0.16 -0.06 -0.04 2.39 2.47 1r5zA1 GLN 159 HE21 0.02 0.04 -0.32 -0.04 6.97 6.66 1r5zA1 GLN 159 HE22 0.02 0.57 -0.27 -0.04 7.69 7.97 1r5zA1 ASP 160 H 0.04 0.06 0.04 -0.55 8.40 7.99 1r5zA1 ASP 160 HA 0.02 0.14 0.61 -0.75 4.63 4.65 1r5zA1 ASP 160 HB2 0.03 0.09 0.13 -0.04 2.71 2.92 1r5zA1 ASP 160 HB3 0.05 -0.04 0.14 -0.04 2.70 2.81 1r5zA1 LEU 161 H 0.02 0.22 0.17 -0.55 8.37 8.23 1r5zA1 LEU 161 HA 0.03 0.10 0.20 -0.75 4.35 3.92 1r5zA1 LEU 161 HB2 0.01 0.11 0.11 -0.04 1.64 1.83 1r5zA1 LEU 161 HB3 0.01 -0.03 0.15 -0.04 1.64 1.73 1r5zA1 LEU 161 HG 0.02 -0.03 -0.27 -0.04 1.64 1.32 1r5zA1 LEU 161 HD13 0.02 0.01 -0.14 -0.04 0.93 0.77 1r5zA1 LEU 161 HD23 0.01 0.01 -0.01 -0.04 0.89 0.87 1r5zA1 ALA 162 H 0.01 0.13 -0.10 -0.55 8.40 7.89 1r5zA1 ALA 162 HA 0.02 0.07 0.33 -0.75 4.34 4.01 1r5zA1 ALA 162 HB3 -0.01 0.03 0.02 -0.04 1.41 1.40 1r5zA1 ARG 163 H 0.02 0.08 -0.30 -0.55 8.46 7.70 1r5zA1 ARG 163 HA 0.06 0.08 0.51 -0.75 4.34 4.23 1r5zA1 ARG 163 HB2 0.10 0.03 -0.02 -0.04 1.90 1.98 1r5zA1 ARG 163 HB3 0.27 0.03 -0.09 -0.04 1.80 1.97 1r5zA1 ARG 163 HG2 -0.12 0.03 -0.04 -0.04 1.67 1.50 1r5zA1 ARG 163 HG3 -0.01 -0.07 -0.01 -0.04 1.67 1.53 1r5zA1 ARG 163 HD2 0.11 -0.02 -0.00 -0.04 3.22 3.27 1r5zA1 ARG 163 HD3 0.20 0.03 -0.03 -0.04 3.22 3.38 1r5zA1 VAL 164 H 0.07 0.66 -0.17 -0.55 8.24 8.24 1r5zA1 VAL 164 HA 0.09 0.06 0.48 -0.75 4.13 4.01 1r5zA1 VAL 164 HB 0.05 0.09 -0.01 -0.04 2.12 2.20 1r5zA1 VAL 164 HG13 0.05 -0.02 -0.19 -0.04 0.97 0.78 1r5zA1 VAL 164 HG23 0.05 0.05 -0.29 -0.04 0.95 0.72 1r5zA1 GLU 165 H 0.06 0.60 -0.14 -0.55 8.60 8.57 1r5zA1 GLU 165 HA 0.06 -0.00 0.33 -0.75 4.29 3.92 1r5zA1 GLU 165 HB2 0.05 0.12 0.16 -0.04 2.09 2.38 1r5zA1 GLU 165 HB3 0.05 -0.04 -0.03 -0.04 1.99 1.92 1r5zA1 GLU 165 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 1r5zA1 GLU 165 HG3 0.03 0.11 0.01 -0.04 2.34 2.44 1r5zA1 ALA 166 H 0.10 0.52 -0.13 -0.55 8.40 8.34 1r5zA1 ALA 166 HA 0.14 -0.01 0.38 -0.75 4.34 4.09 1r5zA1 ALA 166 HB3 0.20 0.02 0.09 -0.04 1.41 1.68 1r5zA1 LEU 167 H 0.21 0.64 -0.09 -0.55 8.37 8.59 1r5zA1 LEU 167 HA 0.14 0.05 0.55 -0.75 4.35 4.34 1r5zA1 LEU 167 HB2 0.12 0.09 0.08 -0.04 1.64 1.89 1r5zA1 LEU 167 HB3 0.06 -0.06 0.04 -0.04 1.64 1.64 1r5zA1 LEU 167 HG 0.36 -0.00 0.04 -0.04 1.64 2.00 1r5zA1 LEU 167 HD13 0.06 -0.01 -0.06 -0.04 0.93 0.87 1r5zA1 LEU 167 HD23 -0.23 -0.02 -0.00 -0.04 0.89 0.60 1r5zA1 LEU 168 H 0.11 0.66 -0.22 -0.55 8.37 8.38 1r5zA1 LEU 168 HA 0.11 0.01 0.51 -0.75 4.35 4.23 1r5zA1 LEU 168 HB2 0.08 0.27 0.11 -0.04 1.64 2.06 1r5zA1 LEU 168 HB3 0.09 0.06 0.04 -0.04 1.64 1.79 1r5zA1 LEU 168 HG 0.08 -0.07 -0.10 -0.04 1.64 1.51 1r5zA1 LEU 168 HD13 0.09 -0.01 -0.11 -0.04 0.93 0.85 1r5zA1 LEU 168 HD23 0.06 -0.00 -0.11 -0.04 0.89 0.79 1r5zA1 ALA 169 H 0.14 0.58 -0.13 -0.55 8.40 8.44 1r5zA1 ALA 169 HA 0.23 -0.03 0.48 -0.75 4.34 4.27 1r5zA1 ALA 169 HB3 0.23 0.04 0.09 -0.04 1.41 1.73 1r5zA1 LYS 170 H 0.16 0.51 -0.18 -0.55 8.42 8.36 1r5zA1 LYS 170 HA 0.14 -0.02 0.25 -0.75 4.32 3.93 1r5zA1 LYS 170 HB2 0.10 0.13 0.05 -0.04 1.87 2.11 1r5zA1 LYS 170 HB3 0.08 0.07 0.14 -0.04 1.79 2.03 1r5zA1 LYS 170 HG2 0.02 -0.06 -0.20 -0.04 1.46 1.18 1r5zA1 LYS 170 HG3 -0.00 -0.11 -0.09 -0.04 1.46 1.22 1r5zA1 LYS 170 HD2 0.02 0.06 -0.38 -0.04 1.69 1.35 1r5zA1 LYS 170 HD3 -0.03 0.07 -0.05 -0.04 1.68 1.63 1r5zA1 LYS 170 HE2 -0.03 0.19 -0.17 -0.04 2.99 2.94 1r5zA1 LYS 170 HE3 -0.03 0.04 -0.38 -0.04 2.99 2.57 1r5zA1 ARG 171 H 0.12 0.62 -0.17 -0.55 8.46 8.48 1r5zA1 ARG 171 HA 0.05 0.00 0.44 -0.75 4.34 4.08 1r5zA1 ARG 171 HB2 0.06 0.03 0.11 -0.04 1.90 2.05 1r5zA1 ARG 171 HB3 0.10 0.13 0.21 -0.04 1.80 2.19 1r5zA1 ARG 171 HG2 0.06 0.00 0.03 -0.04 1.67 1.72 1r5zA1 ARG 171 HG3 0.07 -0.04 -0.18 -0.04 1.67 1.48 1r5zA1 ARG 171 HD2 0.02 -0.06 0.06 -0.04 3.22 3.20 1r5zA1 ARG 171 HD3 0.02 0.03 0.01 -0.04 3.22 3.24 1r5zA1 PHE 172 H 0.23 0.68 -0.19 -0.55 8.34 8.51 1r5zA1 PHE 172 HA -0.02 -0.03 0.39 -0.75 4.62 4.21 1r5zA1 PHE 172 HB2 -0.02 -0.02 0.08 -0.04 3.15 3.15 1r5zA1 PHE 172 HB3 -0.09 0.10 0.16 -0.04 3.06 3.20 1r5zA1 PHE 172 HD2 -0.63 0.03 -0.13 -0.04 7.28 6.51 1r5zA1 PHE 172 HE2 -0.34 -0.01 -0.11 -0.04 7.38 6.88 1r5zA1 PHE 172 HZ -0.10 0.05 -0.15 -0.04 7.32 7.08 1r5zA1 PHE 173 H 0.32 0.77 -0.07 -0.55 8.34 8.81 1r5zA1 PHE 173 HA -0.08 -0.05 0.44 -0.75 4.62 4.18 1r5zA1 PHE 173 HB2 0.06 0.17 0.10 -0.04 3.15 3.45 1r5zA1 PHE 173 HB3 0.01 -0.01 -0.02 -0.04 3.06 2.99 1r5zA1 PHE 173 HD2 0.13 0.10 0.01 -0.04 7.28 7.49 1r5zA1 PHE 173 HE2 0.14 -0.02 -0.04 -0.04 7.38 7.41 1r5zA1 PHE 173 HZ 0.12 -0.01 -0.05 -0.04 7.32 7.33 1r5zA1 GLU 174 H 0.08 0.61 -0.17 -0.55 8.60 8.58 1r5zA1 GLU 174 HA 0.01 0.01 0.64 -0.75 4.29 4.20 1r5zA1 GLU 174 HB2 0.01 0.12 0.16 -0.04 2.09 2.34 1r5zA1 GLU 174 HB3 -0.01 -0.07 0.03 -0.04 1.99 1.90 1r5zA1 GLU 174 HG2 0.00 -0.08 0.05 -0.04 2.34 2.27 1r5zA1 GLU 174 HG3 0.03 0.06 0.06 -0.04 2.34 2.45 1r5zA1 ASP 175 H -0.12 0.51 -0.17 -0.55 8.40 8.07 1r5zA1 ASP 175 HA -0.09 0.03 0.62 -0.75 4.63 4.44 1r5zA1 ASP 175 HB2 -0.26 0.10 0.20 -0.04 2.71 2.72 1r5zA1 ASP 175 HB3 -0.14 -0.08 0.04 -0.04 2.70 2.48 1r5zA1 VAL 176 H -0.55 0.79 0.13 -0.55 8.24 8.05 1r5zA1 VAL 176 HA -0.25 -0.04 0.37 -0.75 4.13 3.46 1r5zA1 VAL 176 HB -0.28 0.09 0.13 -0.04 2.12 2.02 1r5zA1 VAL 176 HG13 -0.01 -0.03 -0.09 -0.04 0.97 0.80 1r5zA1 VAL 176 HG23 -1.23 0.06 0.03 -0.04 0.95 -0.22 1r5zA1 ALA 177 H -0.06 0.60 -0.35 -0.55 8.40 8.04 1r5zA1 ALA 177 HA 0.01 -0.06 0.33 -0.75 4.34 3.88 1r5zA1 ALA 177 HB3 0.01 0.05 0.08 -0.04 1.41 1.51 1r5zA1 LYS 178 H -0.05 0.41 -0.18 -0.55 8.42 8.05 1r5zA1 LYS 178 HA -0.01 0.02 0.51 -0.75 4.32 4.09 1r5zA1 LYS 178 HB2 -0.04 0.06 0.14 -0.04 1.87 1.99 1r5zA1 LYS 178 HB3 -0.02 -0.05 0.06 -0.04 1.79 1.74 1r5zA1 LYS 178 HG2 -0.02 -0.06 0.05 -0.04 1.46 1.39 1r5zA1 LYS 178 HG3 -0.03 0.32 0.19 -0.04 1.46 1.90 1r5zA1 LYS 178 HD2 -0.03 -0.00 0.03 -0.04 1.69 1.65 1r5zA1 LYS 178 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.60 1r5zA1 LYS 178 HE2 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1r5zA1 LYS 178 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 1r5zA1 ALA 179 H -0.05 0.44 -0.05 -0.55 8.40 8.19 1r5zA1 ALA 179 HA -0.02 0.03 0.51 -0.75 4.34 4.11 1r5zA1 ALA 179 HB3 -0.04 0.01 0.06 -0.04 1.41 1.40 1r5zA1 ALA 180 H -0.01 0.81 -0.03 -0.55 8.40 8.62 1r5zA1 ALA 180 HA 0.03 -0.05 0.39 -0.75 4.34 3.95 1r5zA1 ALA 180 HB3 0.04 -0.02 0.01 -0.04 1.41 1.40 1r5zA1 LYS 181 H 0.00 0.62 -0.17 -0.55 8.42 8.32 1r5zA1 LYS 181 HA 0.01 -0.01 0.43 -0.75 4.32 4.00 1r5zA1 LYS 181 HB2 0.00 0.11 0.17 -0.04 1.87 2.10 1r5zA1 LYS 181 HB3 0.00 -0.08 0.10 -0.04 1.79 1.78 1r5zA1 LYS 181 HG2 0.01 -0.09 0.04 -0.04 1.46 1.38 1r5zA1 LYS 181 HG3 0.01 0.13 0.10 -0.04 1.46 1.65 1r5zA1 LYS 181 HD2 -0.00 0.02 -0.11 -0.04 1.69 1.56 1r5zA1 LYS 181 HD3 -0.00 -0.06 -0.00 -0.04 1.68 1.58 1r5zA1 LYS 181 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 1r5zA1 LYS 181 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 1r5zA1 GLY 182 H 0.01 0.30 -0.53 -0.55 8.43 7.66 1r5zA1 GLY 182 HA2 0.01 0.03 0.47 -0.51 4.01 4.01 1r5zA1 GLY 182 HA3 0.01 -0.01 0.31 -0.51 4.01 3.80 1r5zA1 LEU 183 H 0.02 0.52 -0.34 -0.55 8.37 8.03 1r5zA1 LEU 183 HA 0.04 0.11 0.88 -0.75 4.35 4.63 1r5zA1 LEU 183 HB2 0.05 0.03 0.02 -0.04 1.64 1.70 1r5zA1 LEU 183 HB3 0.06 -0.17 0.05 -0.04 1.64 1.55 1r5zA1 LEU 183 HG 0.03 0.21 -0.05 -0.04 1.64 1.79 1r5zA1 LEU 183 HD13 0.06 -0.03 -0.09 -0.04 0.93 0.83 1r5zA1 LEU 183 HD23 0.04 0.01 -0.06 -0.04 0.89 0.84 1r5zA1 ASP 184 H 0.05 0.11 -0.01 -0.55 8.40 8.01 1r5zA1 ASP 184 HA 0.03 0.24 0.77 -0.75 4.63 4.91 1r5zA1 ASP 184 HB2 0.03 0.11 -0.08 -0.04 2.71 2.73 1r5zA1 ASP 184 HB3 0.03 -0.06 0.21 -0.04 2.70 2.84 1r5zA1 GLN 185 H 0.04 0.34 -0.20 -0.55 8.47 8.10 1r5zA1 GLN 185 HA 0.02 0.19 0.89 -0.75 4.36 4.70 1r5zA1 GLN 185 HB2 0.04 0.09 0.16 -0.04 2.15 2.39 1r5zA1 GLN 185 HB3 -0.01 -0.18 0.15 -0.04 2.02 1.94 1r5zA1 GLN 185 HG2 0.08 -0.05 -0.39 -0.04 2.40 2.00 1r5zA1 GLN 185 HG3 0.12 0.06 -0.02 -0.04 2.39 2.51 1r5zA1 GLN 185 HE21 0.25 -0.04 0.04 -0.04 6.97 7.18 1r5zA1 GLN 185 HE22 0.18 0.00 -0.07 -0.04 7.69 7.76 1r5zA1 PRO 186 HA 0.02 0.13 0.40 -0.51 4.44 4.48 1r5zA1 PRO 186 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 1r5zA1 PRO 186 HB3 0.01 0.10 0.05 -0.04 2.02 2.14 1r5zA1 PRO 186 HG2 0.01 0.09 0.04 -0.04 2.03 2.12 1r5zA1 PRO 186 HG3 0.01 0.10 0.01 -0.04 2.03 2.11 1r5zA1 PRO 186 HD2 -0.00 0.05 0.16 -0.04 3.68 3.85 1r5zA1 PRO 186 HD3 0.02 0.28 -0.24 -0.04 3.65 3.67 1r5zA1 ALA 187 H -0.01 0.08 -0.18 -0.55 8.40 7.74 1r5zA1 ALA 187 HA 0.02 0.16 0.49 -0.75 4.34 4.26 1r5zA1 ALA 187 HB3 -0.04 0.01 0.02 -0.04 1.41 1.37 1r5zA1 LEU 188 H 0.01 0.07 -0.25 -0.55 8.37 7.65 1r5zA1 LEU 188 HA 0.10 0.08 0.42 -0.75 4.35 4.19 1r5zA1 LEU 188 HB2 0.03 -0.12 0.09 -0.04 1.64 1.60 1r5zA1 LEU 188 HB3 0.05 0.16 0.10 -0.04 1.64 1.91 1r5zA1 LEU 188 HG 0.10 0.03 -0.11 -0.04 1.64 1.63 1r5zA1 LEU 188 HD13 0.10 -0.00 0.01 -0.04 0.93 1.00 1r5zA1 LEU 188 HD23 0.07 0.01 -0.01 -0.04 0.89 0.93 1r5zA1 ARG 189 H 0.04 0.40 -0.12 -0.55 8.46 8.23 1r5zA1 ARG 189 HA 0.05 0.08 0.43 -0.75 4.34 4.14 1r5zA1 ARG 189 HB2 0.03 0.06 0.12 -0.04 1.90 2.06 1r5zA1 ARG 189 HB3 0.02 0.02 0.02 -0.04 1.80 1.82 1r5zA1 ARG 189 HG2 0.03 0.03 -0.03 -0.04 1.67 1.67 1r5zA1 ARG 189 HG3 0.03 -0.03 -0.11 -0.04 1.67 1.53 1r5zA1 ARG 189 HD2 0.01 0.02 -0.01 -0.04 3.22 3.21 1r5zA1 ARG 189 HD3 0.02 0.08 -0.03 -0.04 3.22 3.25 1r5zA1 ASP 190 H 0.06 0.42 -0.18 -0.55 8.40 8.15 1r5zA1 ASP 190 HA 0.03 0.05 0.37 -0.75 4.63 4.32 1r5zA1 ASP 190 HB2 0.07 0.11 0.14 -0.04 2.71 2.99 1r5zA1 ASP 190 HB3 0.06 -0.03 -0.08 -0.04 2.70 2.61 1r5zA1 TYR 191 H 0.18 0.44 -0.15 -0.55 8.29 8.21 1r5zA1 TYR 191 HA 0.03 0.04 0.48 -0.75 4.56 4.36 1r5zA1 TYR 191 HB2 0.02 0.06 0.06 -0.04 3.06 3.16 1r5zA1 TYR 191 HB3 0.04 0.01 0.13 -0.04 2.98 3.11 1r5zA1 TYR 191 HD2 0.04 0.01 -0.16 -0.04 7.15 6.99 1r5zA1 TYR 191 HE2 0.03 0.14 -0.00 -0.04 6.85 6.97 1r5zA1 LEU 192 H 0.17 0.73 -0.07 -0.55 8.37 8.65 1r5zA1 LEU 192 HA 0.14 -0.01 0.35 -0.75 4.35 4.07 1r5zA1 LEU 192 HB2 0.10 0.15 0.12 -0.04 1.64 1.97 1r5zA1 LEU 192 HB3 0.11 0.00 -0.09 -0.04 1.64 1.62 1r5zA1 LEU 192 HG 0.25 -0.04 -0.01 -0.04 1.64 1.80 1r5zA1 LEU 192 HD13 0.22 0.09 0.02 -0.04 0.93 1.22 1r5zA1 LEU 192 HD23 0.11 -0.01 -0.10 -0.04 0.89 0.86 1r5zA1 ALA 193 H 0.02 0.46 -0.24 -0.55 8.40 8.09 1r5zA1 ALA 193 HA -0.05 0.26 0.52 -0.75 4.34 4.32 1r5zA1 ALA 193 HB3 -0.03 0.01 0.02 -0.04 1.41 1.37 1r5zA1 LEU 194 H -0.04 0.51 -0.20 -0.55 8.37 8.09 1r5zA1 LEU 194 HA 0.18 -0.09 0.57 -0.75 4.35 4.26 1r5zA1 LEU 194 HB2 -0.16 0.19 0.18 -0.04 1.64 1.81 1r5zA1 LEU 194 HB3 -0.13 -0.03 -0.07 -0.04 1.64 1.37 1r5zA1 LEU 194 HG 0.09 0.07 0.05 -0.04 1.64 1.80 1r5zA1 LEU 194 HD13 -0.13 0.00 -0.03 -0.04 0.93 0.73 1r5zA1 LEU 194 HD23 0.00 -0.04 0.02 -0.04 0.89 0.83 1r5zA1 GLU 195 H -0.22 0.64 -0.08 -0.55 8.60 8.39 1r5zA1 GLU 195 HA -0.14 0.02 0.52 -0.75 4.29 3.94 1r5zA1 GLU 195 HB2 -0.05 0.14 0.11 -0.04 2.09 2.24 1r5zA1 GLU 195 HB3 -0.05 -0.04 -0.07 -0.04 1.99 1.79 1r5zA1 GLU 195 HG2 -0.58 0.00 0.01 -0.04 2.34 1.74 1r5zA1 GLU 195 HG3 -0.01 -0.02 -0.09 -0.04 2.34 2.18 1r5zA1 VAL 196 H -0.20 0.60 -0.22 -0.55 8.24 7.88 1r5zA1 VAL 196 HA -0.52 0.04 0.50 -0.75 4.13 3.40 1r5zA1 VAL 196 HB -0.17 0.11 -0.03 -0.04 2.12 1.99 1r5zA1 VAL 196 HG13 -0.29 -0.07 -0.40 -0.04 0.97 0.17 1r5zA1 VAL 196 HG23 -0.27 0.05 -0.06 -0.04 0.95 0.63 1r5zA1 ASP 197 H -0.05 0.51 -0.08 -0.55 8.40 8.23 1r5zA1 ASP 197 HA -0.10 -0.00 0.41 -0.75 4.63 4.18 1r5zA1 ASP 197 HB2 0.27 0.23 0.21 -0.04 2.71 3.38 1r5zA1 ASP 197 HB3 -0.23 0.00 -0.04 -0.04 2.70 2.40 1r5zA1 ALA 198 H 0.02 0.59 -0.24 -0.55 8.40 8.23 1r5zA1 ALA 198 HA -0.14 -0.01 0.47 -0.75 4.34 3.91 1r5zA1 ALA 198 HB3 0.09 0.02 0.07 -0.04 1.41 1.55 1r5zA1 GLU 199 H -0.14 0.63 -0.14 -0.55 8.60 8.40 1r5zA1 GLU 199 HA -0.00 -0.00 0.51 -0.75 4.29 4.05 1r5zA1 GLU 199 HB2 -0.20 0.12 0.14 -0.04 2.09 2.11 1r5zA1 GLU 199 HB3 -0.22 0.06 0.10 -0.04 1.99 1.88 1r5zA1 GLU 199 HG2 0.07 0.00 -0.05 -0.04 2.34 2.33 1r5zA1 GLU 199 HG3 0.04 -0.04 -0.05 -0.04 2.34 2.26 1r5zA1 ASN 200 H -0.13 0.65 -0.15 -0.55 8.53 8.36 1r5zA1 ASN 200 HA 0.10 0.04 0.48 -0.75 4.76 4.63 1r5zA1 ASN 200 HB2 -0.10 0.11 0.19 -0.04 2.88 3.04 1r5zA1 ASN 200 HB3 0.14 -0.08 -0.05 -0.04 2.79 2.76 1r5zA1 ASN 200 HD21 -1.08 0.49 0.13 -0.04 7.03 6.52 1r5zA1 ASN 200 HD22 -0.38 -0.09 -0.03 -0.04 7.74 7.19 1r5zA1 LEU 201 H -0.03 0.60 -0.12 -0.55 8.37 8.28 1r5zA1 LEU 201 HA 0.09 -0.00 0.44 -0.75 4.35 4.13 1r5zA1 LEU 201 HB2 -0.11 0.14 0.13 -0.04 1.64 1.76 1r5zA1 LEU 201 HB3 -0.04 -0.04 -0.08 -0.04 1.64 1.44 1r5zA1 LEU 201 HG -0.18 0.10 0.03 -0.04 1.64 1.55 1r5zA1 LEU 201 HD13 -0.63 -0.01 -0.09 -0.04 0.93 0.16 1r5zA1 LEU 201 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.69 1r5zA1 ARG 202 H 0.03 0.60 -0.12 -0.55 8.46 8.42 1r5zA1 ARG 202 HA 0.06 0.01 0.50 -0.75 4.34 4.16 1r5zA1 ARG 202 HB2 0.03 -0.06 0.06 -0.04 1.90 1.89 1r5zA1 ARG 202 HB3 0.01 0.03 0.07 -0.04 1.80 1.88 1r5zA1 ARG 202 HG2 0.04 0.10 0.21 -0.04 1.67 1.98 1r5zA1 ARG 202 HG3 0.06 0.01 -0.09 -0.04 1.67 1.61 1r5zA1 ARG 202 HD2 0.06 -0.01 -0.02 -0.04 3.22 3.21 1r5zA1 ARG 202 HD3 0.05 -0.03 -0.04 -0.04 3.22 3.16 1r5zA1 THR 203 H 0.13 0.63 -0.19 -0.55 8.28 8.31 1r5zA1 THR 203 HA 0.08 -0.00 0.26 -0.75 4.39 3.98 1r5zA1 THR 203 HB 0.30 0.11 0.17 -0.04 4.32 4.86 1r5zA1 THR 203 HG23 0.26 0.01 -0.17 -0.04 1.22 1.28 1r5zA1 ALA 204 H 0.16 0.55 -0.19 -0.55 8.40 8.37 1r5zA1 ALA 204 HA -0.36 -0.00 0.29 -0.75 4.34 3.51 1r5zA1 ALA 204 HB3 -0.33 -0.02 0.00 -0.04 1.41 1.02 1r5zA1 PHE 205 H 0.16 0.53 -0.25 -0.55 8.34 8.23 1r5zA1 PHE 205 HA -0.03 0.04 0.42 -0.75 4.62 4.30 1r5zA1 PHE 205 HB2 0.01 0.10 0.07 -0.04 3.15 3.29 1r5zA1 PHE 205 HB3 0.01 0.04 0.09 -0.04 3.06 3.16 1r5zA1 PHE 205 HD2 0.07 0.03 -0.17 -0.04 7.28 7.17 1r5zA1 PHE 205 HE2 0.07 -0.03 -0.13 -0.04 7.38 7.25 1r5zA1 PHE 205 HZ -0.05 0.13 -0.53 -0.04 7.32 6.82 1r5zA1 LYS 206 H 0.14 0.59 -0.16 -0.55 8.42 8.43 1r5zA1 LYS 206 HA 0.11 -0.01 0.26 -0.75 4.32 3.92 1r5zA1 LYS 206 HB2 0.04 0.09 0.09 -0.04 1.87 2.05 1r5zA1 LYS 206 HB3 0.03 -0.10 0.02 -0.04 1.79 1.70 1r5zA1 LYS 206 HG2 0.11 -0.09 0.02 -0.04 1.46 1.46 1r5zA1 LYS 206 HG3 0.14 0.10 0.08 -0.04 1.46 1.75 1r5zA1 LYS 206 HD2 0.06 0.02 -0.14 -0.04 1.69 1.59 1r5zA1 LYS 206 HD3 0.05 -0.04 -0.03 -0.04 1.68 1.61 1r5zA1 LYS 206 HE2 0.04 -0.02 -0.04 -0.04 2.99 2.94 1r5zA1 LYS 206 HE3 0.05 -0.04 -0.02 -0.04 2.99 2.94 1r5zA1 LEU 207 H -0.09 0.47 -0.28 -0.55 8.37 7.93 1r5zA1 LEU 207 HA -0.13 0.08 0.63 -0.75 4.35 4.18 1r5zA1 LEU 207 HB2 -0.24 0.08 0.02 -0.04 1.64 1.45 1r5zA1 LEU 207 HB3 -0.29 -0.14 0.10 -0.04 1.64 1.27 1r5zA1 LEU 207 HG -0.17 0.18 -0.02 -0.04 1.64 1.58 1r5zA1 LEU 207 HD13 -0.82 -0.03 -0.10 -0.04 0.93 -0.06 1r5zA1 LEU 207 HD23 -0.19 -0.01 -0.24 -0.04 0.89 0.41 1r5zA1 GLN 208 H -0.17 0.33 -0.55 -0.55 8.47 7.53 1r5zA1 GLN 208 HA -0.22 0.30 0.44 -0.75 4.36 4.12 1r5zA1 GLN 208 HB2 -0.32 -0.11 0.02 -0.04 2.15 1.70 1r5zA1 GLN 208 HB3 -0.35 0.13 0.17 -0.04 2.02 1.94 1r5zA1 GLN 208 HG2 -0.19 -0.02 0.07 -0.04 2.40 2.21 1r5zA1 GLN 208 HG3 -0.21 -0.09 -0.14 -0.04 2.39 1.92 1r5zA1 GLN 208 HE21 -0.59 -0.19 -0.01 -0.04 6.97 6.15 1r5zA1 GLN 208 HE22 -0.17 -0.04 0.04 -0.04 7.69 7.47 1r5zA1 GLY 209 H -0.16 0.41 0.27 -0.55 8.43 8.40 1r5zA1 GLY 209 HA2 -0.10 0.00 0.39 -0.51 4.01 3.79 1r5zA1 GLY 209 HA3 -0.10 0.07 0.36 -0.51 4.01 3.83 1r5zA1 SER 210 H -0.11 0.53 -0.37 -0.55 8.46 7.96 1r5zA1 SER 210 HA -0.05 0.08 0.48 -0.75 4.49 4.24 1r5zA1 SER 210 HB2 -0.06 -0.09 0.08 -0.04 3.95 3.85 1r5zA1 SER 210 HB3 -0.09 0.11 0.06 -0.04 3.93 3.96 1r5zA1 GLY 211 H -0.06 0.08 -0.33 -0.55 8.43 7.57 1r5zA1 GLY 211 HA2 -0.03 0.00 0.22 -0.51 4.01 3.70 1r5zA1 GLY 211 HA3 -0.02 0.10 0.48 -0.51 4.01 4.06 1r5zA1 LEU 212 H -0.04 0.04 -0.22 -0.55 8.37 7.61 1r5zA1 LEU 212 HA 0.08 0.09 0.27 -0.75 4.35 4.03 1r5zA1 LEU 212 HB2 -0.03 0.00 -0.10 -0.04 1.64 1.48 1r5zA1 LEU 212 HB3 0.33 0.01 -0.06 -0.04 1.64 1.87 1r5zA1 LEU 212 HG -0.03 0.00 -0.19 -0.04 1.64 1.38 1r5zA1 LEU 212 HD13 -0.31 0.01 -0.05 -0.04 0.93 0.53 1r5zA1 LEU 212 HD23 0.14 0.01 -0.06 -0.04 0.89 0.93 1r5zA1 ALA 213 H 0.13 0.13 0.12 -0.55 8.40 8.24 1r5zA1 ALA 213 HA 0.08 0.19 0.70 -0.75 4.34 4.56 1r5zA1 ALA 213 HB3 0.07 -0.00 0.10 -0.04 1.41 1.53 1r5zA1 PRO 214 HA 0.40 0.10 0.11 -0.51 4.44 4.55 1r5zA1 PRO 214 HB2 0.36 -0.01 -0.05 -0.04 2.28 2.54 1r5zA1 PRO 214 HB3 0.07 0.10 0.04 -0.04 2.02 2.19 1r5zA1 PRO 214 HG2 0.09 -0.07 0.09 -0.04 2.03 2.10 1r5zA1 PRO 214 HG3 0.04 0.05 0.09 -0.04 2.03 2.17 1r5zA1 PRO 214 HD2 0.06 0.06 0.23 -0.04 3.68 3.99 1r5zA1 PRO 214 HD3 0.04 0.33 0.22 -0.04 3.65 4.21 1r5zA1 ASP 215 H 0.12 0.12 -0.21 -0.55 8.40 7.88 1r5zA1 ASP 215 HA 0.14 0.04 0.37 -0.75 4.63 4.43 1r5zA1 ASP 215 HB2 0.04 0.02 0.02 -0.04 2.71 2.74 1r5zA1 ASP 215 HB3 0.04 0.06 0.06 -0.04 2.70 2.81 1r5zA1 ALA 216 H 0.06 0.39 -0.28 -0.55 8.40 8.02 1r5zA1 ALA 216 HA -0.12 0.11 0.62 -0.75 4.34 4.19 1r5zA1 ALA 216 HB3 -0.36 0.00 0.04 -0.04 1.41 1.05 1r5zA1 PHE 217 H 0.25 0.42 -0.30 -0.55 8.34 8.16 1r5zA1 PHE 217 HA 0.11 0.20 0.74 -0.75 4.62 4.91 1r5zA1 PHE 217 HB2 0.37 0.03 -0.05 -0.04 3.15 3.46 1r5zA1 PHE 217 HB3 0.29 -0.05 -0.06 -0.04 3.06 3.20 1r5zA1 PHE 217 HD2 0.11 0.03 -0.16 -0.04 7.28 7.22 1r5zA1 PHE 217 HE2 0.06 -0.02 -0.07 -0.04 7.38 7.31 1r5zA1 PHE 217 HZ 0.04 -0.02 -0.07 -0.04 7.32 7.23 1r5zA1 PHE 218 H 0.22 0.19 -0.02 -0.55 8.34 8.17 1r5zA1 PHE 218 HA -0.92 0.01 0.29 -0.75 4.62 3.25 1r5zA1 PHE 218 HB2 -0.41 -0.01 -0.05 -0.04 3.15 2.64 1r5zA1 PHE 218 HB3 -0.17 0.02 0.02 -0.04 3.06 2.88 1r5zA1 PHE 218 HD2 -0.91 0.01 -0.20 -0.04 7.28 6.14 1r5zA1 PHE 218 HE2 -0.12 -0.01 -0.22 -0.04 7.38 6.99 1r5zA1 PHE 218 HZ -0.09 -0.01 -0.06 -0.04 7.32 7.12 1r5zA1 LEU 219 H -0.93 0.10 0.13 -0.55 8.37 7.13 1r5zA1 LEU 219 HA -0.26 0.17 0.83 -0.75 4.35 4.34 1r5zA1 LEU 219 HB2 -0.21 0.07 0.00 -0.04 1.64 1.46 1r5zA1 LEU 219 HB3 -0.44 -0.08 0.11 -0.04 1.64 1.20 1r5zA1 LEU 219 HG -0.22 0.17 -0.15 -0.04 1.64 1.39 1r5zA1 LEU 219 HD13 0.01 -0.04 0.01 -0.04 0.93 0.87 1r5zA1 LEU 219 HD23 -0.22 -0.02 -0.07 -0.04 0.89 0.54 1r5zA1 LYS 220 H -0.18 0.19 0.10 -0.55 8.42 7.98 1r5zA1 LYS 220 HA -0.21 0.04 0.65 -0.75 4.32 4.05 1r5zA1 LYS 220 HB2 -0.04 0.05 0.05 -0.04 1.87 1.89 1r5zA1 LYS 220 HB3 -0.01 -0.03 0.07 -0.04 1.79 1.78 1r5zA1 LYS 220 HG2 0.18 -0.04 -0.07 -0.04 1.46 1.48 1r5zA1 LYS 220 HG3 0.04 0.10 -0.01 -0.04 1.46 1.55 1r5zA1 LYS 220 HD2 0.05 -0.03 -0.00 -0.04 1.69 1.67 1r5zA1 LYS 220 HD3 0.07 0.01 -0.02 -0.04 1.68 1.70 1r5zA1 LYS 220 HE2 0.01 0.04 0.00 -0.04 2.99 3.01 1r5zA1 LYS 220 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1r5zA1 GLY 221 H -0.06 0.09 0.14 -0.55 8.43 8.05 1r5zA1 GLY 221 HA2 -0.04 0.02 0.32 -0.51 4.01 3.80 1r5zA1 GLY 221 HA3 -0.06 0.22 0.79 -0.51 4.01 4.45 1r5zA1 GLY 222 H -0.11 -0.00 -0.04 -0.55 8.43 7.73 1r5zA1 GLY 222 HA2 -0.08 0.26 0.47 -0.51 4.01 4.15 1r5zA1 GLY 222 HA3 -0.09 -0.05 0.31 -0.51 4.01 3.68 1r5zA1 ARG 223 H -0.03 -0.13 0.16 -0.55 8.46 7.92 1r5zA1 ARG 223 HA -0.19 0.22 0.79 -0.75 4.34 4.42 1r5zA1 ARG 223 HB2 -0.20 0.14 -0.18 -0.04 1.90 1.61 1r5zA1 ARG 223 HB3 -0.26 -0.07 -0.04 -0.04 1.80 1.40 1r5zA1 ARG 223 HG2 -1.95 -0.01 -0.22 -0.04 1.67 -0.55 1r5zA1 ARG 223 HG3 -0.55 0.02 0.01 -0.04 1.67 1.11 1r5zA1 ARG 223 HD2 -0.22 0.03 -0.02 -0.04 3.22 2.97 1r5zA1 ARG 223 HD3 -0.25 -0.01 -0.04 -0.04 3.22 2.88 1r5zA1 PHE 224 H 0.11 0.01 0.17 -0.55 8.34 8.08 1r5zA1 PHE 224 HA 0.07 0.29 0.84 -0.75 4.62 5.07 1r5zA1 PHE 224 HB2 0.25 -0.03 0.03 -0.04 3.15 3.36 1r5zA1 PHE 224 HB3 0.16 0.06 0.05 -0.04 3.06 3.29 1r5zA1 PHE 224 HD2 0.14 0.02 0.01 -0.04 7.28 7.42 1r5zA1 PHE 224 HE2 0.01 0.06 0.01 -0.04 7.38 7.42 1r5zA1 PHE 224 HZ 0.00 0.03 0.01 -0.04 7.32 7.33 1r5zA1 VAL 225 H 0.10 0.00 -0.07 -0.55 8.24 7.72 1r5zA1 VAL 225 HA 0.10 0.19 0.80 -0.75 4.13 4.47 1r5zA1 VAL 225 HB 0.02 -0.06 0.18 -0.04 2.12 2.22 1r5zA1 VAL 225 HG13 0.15 0.02 -0.15 -0.04 0.97 0.95 1r5zA1 VAL 225 HG23 -0.16 0.02 -0.12 -0.04 0.95 0.65 1r5zA1 ASP 226 H 0.09 0.18 0.03 -0.55 8.40 8.15 1r5zA1 ASP 226 HA 0.13 0.20 0.42 -0.75 4.63 4.63 1r5zA1 ASP 226 HB2 -0.01 -0.05 0.08 -0.04 2.71 2.69 1r5zA1 ASP 226 HB3 0.04 0.16 -0.03 -0.04 2.70 2.83 1r5zA1 ARG 227 H -0.23 0.21 0.11 -0.55 8.46 8.00 1r5zA1 ARG 227 HA -1.24 0.12 0.20 -0.75 4.34 2.67 1r5zA1 ARG 227 HB2 -0.30 0.01 -0.00 -0.04 1.90 1.57 1r5zA1 ARG 227 HB3 -0.56 0.03 -0.01 -0.04 1.80 1.22 1r5zA1 ARG 227 HG2 -1.22 0.07 -0.03 -0.04 1.67 0.45 1r5zA1 ARG 227 HG3 -0.57 -0.07 0.08 -0.04 1.67 1.07 1r5zA1 ARG 227 HD2 -0.15 -0.02 0.01 -0.04 3.22 3.02 1r5zA1 ARG 227 HD3 -0.16 0.04 -0.02 -0.04 3.22 3.04 1r5zA1 VAL 228 H -0.09 0.06 -0.23 -0.55 8.24 7.43 1r5zA1 VAL 228 HA -0.05 0.11 0.45 -0.75 4.13 3.90 1r5zA1 VAL 228 HB -0.02 -0.03 0.05 -0.04 2.12 2.08 1r5zA1 VAL 228 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.82 1r5zA1 VAL 228 HG23 -0.04 0.01 0.00 -0.04 0.95 0.88 1r5zA1 ARG 229 H 0.02 0.06 -0.19 -0.55 8.46 7.79 1r5zA1 ARG 229 HA 0.01 0.07 0.48 -0.75 4.34 4.14 1r5zA1 ARG 229 HB2 0.07 -0.04 0.07 -0.04 1.90 1.96 1r5zA1 ARG 229 HB3 0.06 0.05 -0.11 -0.04 1.80 1.76 1r5zA1 ARG 229 HG2 0.03 0.02 0.02 -0.04 1.67 1.70 1r5zA1 ARG 229 HG3 0.03 -0.07 0.01 -0.04 1.67 1.60 1r5zA1 ARG 229 HD2 0.06 -0.07 0.06 -0.04 3.22 3.24 1r5zA1 ARG 229 HD3 0.05 0.08 -0.00 -0.04 3.22 3.30 1r5zA1 PHE 230 H 0.19 0.55 -0.25 -0.55 8.34 8.28 1r5zA1 PHE 230 HA 0.05 0.05 0.38 -0.75 4.62 4.34 1r5zA1 PHE 230 HB2 0.26 0.02 -0.09 -0.04 3.15 3.30 1r5zA1 PHE 230 HB3 -0.06 0.07 0.06 -0.04 3.06 3.08 1r5zA1 PHE 230 HD2 0.10 -0.01 -0.15 -0.04 7.28 7.17 1r5zA1 PHE 230 HE2 0.16 0.09 -0.03 -0.04 7.38 7.57 1r5zA1 PHE 230 HZ 0.21 0.05 -0.30 -0.04 7.32 7.23 1r5zA1 ALA 231 H 0.12 0.57 -0.09 -0.55 8.40 8.46 1r5zA1 ALA 231 HA -0.13 0.01 0.46 -0.75 4.34 3.93 1r5zA1 ALA 231 HB3 0.00 0.01 0.12 -0.04 1.41 1.49 1r5zA1 ARG 232 H -0.04 0.55 -0.15 -0.55 8.46 8.26 1r5zA1 ARG 232 HA -0.08 0.01 0.27 -0.75 4.34 3.78 1r5zA1 ARG 232 HB2 -0.04 0.07 0.15 -0.04 1.90 2.03 1r5zA1 ARG 232 HB3 -0.06 -0.07 -0.01 -0.04 1.80 1.62 1r5zA1 ARG 232 HG2 -0.04 -0.03 0.01 -0.04 1.67 1.57 1r5zA1 ARG 232 HG3 -0.03 0.20 0.07 -0.04 1.67 1.87 1r5zA1 ARG 232 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.09 1r5zA1 ARG 232 HD3 -0.01 -0.05 -0.13 -0.04 3.22 2.98 1r5zA1 LEU 233 H -0.10 0.62 -0.09 -0.55 8.37 8.25 1r5zA1 LEU 233 HA -0.17 0.05 0.54 -0.75 4.35 4.01 1r5zA1 LEU 233 HB2 -0.04 -0.05 0.07 -0.04 1.64 1.57 1r5zA1 LEU 233 HB3 -0.12 0.09 0.09 -0.04 1.64 1.67 1r5zA1 LEU 233 HG -0.11 0.07 -0.47 -0.04 1.64 1.09 1r5zA1 LEU 233 HD13 0.01 -0.04 -0.15 -0.04 0.93 0.71 1r5zA1 LEU 233 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.85 1r5zA1 MET 234 H -0.32 0.58 -0.13 -0.55 8.47 8.06 1r5zA1 MET 234 HA -0.29 0.31 0.39 -0.75 4.52 4.18 1r5zA1 MET 234 HB2 -0.61 0.03 0.07 -0.04 2.15 1.60 1r5zA1 MET 234 HB3 -0.27 0.04 0.04 -0.04 2.03 1.80 1r5zA1 MET 234 HG2 -0.20 -0.04 -0.08 -0.04 2.63 2.27 1r5zA1 MET 234 HG3 -0.29 0.07 -0.09 -0.04 2.56 2.21 1r5zA1 MET 234 HE3 -0.46 0.02 -0.17 -0.04 2.10 1.44 1r5zA1 GLU 235 H -0.18 0.40 -0.32 -0.55 8.60 7.95 1r5zA1 GLU 235 HA -0.13 0.02 0.69 -0.75 4.29 4.11 1r5zA1 GLU 235 HB2 -0.12 0.09 0.06 -0.04 2.09 2.08 1r5zA1 GLU 235 HB3 -0.10 -0.06 0.12 -0.04 1.99 1.92 1r5zA1 GLU 235 HG2 -0.11 0.22 0.05 -0.04 2.34 2.46 1r5zA1 GLU 235 HG3 -0.08 -0.10 -0.06 -0.04 2.34 2.06 1r5zA1 GLY 236 H -0.28 0.51 -0.39 -0.55 8.43 7.73 1r5zA1 GLY 236 HA2 -0.52 0.06 0.27 -0.51 4.01 3.30 1r5zA1 GLY 236 HA3 -0.29 0.15 0.83 -0.51 4.01 4.19 1r5zA1 ASP 237 H -0.22 0.54 0.12 -0.55 8.40 8.29 1r5zA1 ASP 237 HA -0.17 0.11 0.82 -0.75 4.63 4.64 1r5zA1 ASP 237 HB2 -0.10 0.08 0.05 -0.04 2.71 2.71 1r5zA1 ASP 237 HB3 -0.09 -0.04 -0.03 -0.04 2.70 2.50 1r5zA1 TYR 238 H -0.17 0.38 0.20 -0.55 8.29 8.15 1r5zA1 TYR 238 HA 0.01 0.11 0.34 -0.75 4.56 4.26 1r5zA1 TYR 238 HB2 0.00 -0.02 0.08 -0.04 3.06 3.09 1r5zA1 TYR 238 HB3 0.05 0.06 0.08 -0.04 2.98 3.13 1r5zA1 TYR 238 HD2 0.02 -0.04 0.05 -0.04 7.15 7.14 1r5zA1 TYR 238 HE2 -0.52 -0.01 0.01 -0.04 6.85 6.29 1r5zA1 ALA 239 H 0.06 0.11 -0.31 -0.55 8.40 7.72 1r5zA1 ALA 239 HA 0.07 0.10 0.44 -0.75 4.34 4.19 1r5zA1 ALA 239 HB3 0.03 0.03 -0.00 -0.04 1.41 1.43 1r5zA1 VAL 240 H 0.03 0.41 -0.41 -0.55 8.24 7.72 1r5zA1 VAL 240 HA 0.03 0.01 0.39 -0.75 4.13 3.81 1r5zA1 VAL 240 HB 0.02 0.13 0.07 -0.04 2.12 2.30 1r5zA1 VAL 240 HG13 0.03 -0.00 -0.16 -0.04 0.97 0.80 1r5zA1 VAL 240 HG23 -0.01 -0.00 0.02 -0.04 0.95 0.92 1r5zA1 LEU 241 H 0.10 0.54 -0.36 -0.55 8.37 8.11 1r5zA1 LEU 241 HA 0.04 0.04 0.21 -0.75 4.35 3.89 1r5zA1 LEU 241 HB2 0.11 0.17 0.08 -0.04 1.64 1.97 1r5zA1 LEU 241 HB3 0.06 0.06 0.01 -0.04 1.64 1.74 1r5zA1 LEU 241 HG 0.19 -0.05 -0.01 -0.04 1.64 1.73 1r5zA1 LEU 241 HD13 0.21 0.04 -0.03 -0.04 0.93 1.10 1r5zA1 LEU 241 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.81 1r5zA1 ASP 242 H 0.05 0.38 -0.51 -0.55 8.40 7.78 1r5zA1 ASP 242 HA 0.03 0.12 0.86 -0.75 4.63 4.88 1r5zA1 ASP 242 HB2 0.03 0.13 0.07 -0.04 2.71 2.90 1r5zA1 ASP 242 HB3 0.02 -0.03 0.17 -0.04 2.70 2.82 1r5zA1 GLU 243 H 0.04 0.48 -0.33 -0.55 8.60 8.25 1r5zA1 GLU 243 HA 0.03 0.13 0.70 -0.75 4.29 4.39 1r5zA1 GLU 243 HB2 0.03 0.11 0.08 -0.04 2.09 2.28 1r5zA1 GLU 243 HB3 0.03 -0.05 0.16 -0.04 1.99 2.09 1r5zA1 GLU 243 HG2 0.02 -0.02 -0.06 -0.04 2.34 2.24 1r5zA1 GLU 243 HG3 0.03 0.26 -0.13 -0.04 2.34 2.46 1r5zA1 LEU 244 H 0.03 0.18 -0.49 -0.55 8.37 7.55 1r5zA1 LEU 244 HA 0.05 0.27 0.79 -0.75 4.35 4.71 1r5zA1 LEU 244 HB2 0.07 0.12 -0.24 -0.04 1.64 1.54 1r5zA1 LEU 244 HB3 0.09 -0.15 -0.03 -0.04 1.64 1.51 1r5zA1 LEU 244 HG 0.04 0.03 -0.17 -0.04 1.64 1.50 1r5zA1 LEU 244 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.79 1r5zA1 LEU 244 HD23 0.06 0.00 -0.12 -0.04 0.89 0.79 1r5zA1 SER 245 H 0.02 0.12 -0.34 -0.55 8.46 7.71 1r5zA1 SER 245 HA -0.01 0.00 0.48 -0.75 4.49 4.21 1r5zA1 SER 245 HB2 -0.00 -0.03 0.02 -0.04 3.95 3.90 1r5zA1 SER 245 HB3 0.01 0.05 0.07 -0.04 3.93 4.02 1r5zA1 GLY 246 H -0.03 0.11 0.16 -0.55 8.43 8.13 1r5zA1 GLY 246 HA2 -0.02 -0.00 0.35 -0.51 4.01 3.82 1r5zA1 GLY 246 HA3 0.00 0.09 0.47 -0.51 4.01 4.07 1r5zA1 THR 247 H -0.10 0.24 -0.21 -0.55 8.28 7.66 1r5zA1 THR 247 HA -0.45 0.22 0.74 -0.75 4.39 4.15 1r5zA1 THR 247 HB -1.23 -0.04 0.14 -0.04 4.32 3.15 1r5zA1 THR 247 HG23 0.03 0.09 -0.23 -0.04 1.22 1.07 1r5zA1 PRO 248 HA -0.29 0.12 0.46 -0.51 4.44 4.21 1r5zA1 PRO 248 HB2 -0.87 0.01 -0.01 -0.04 2.28 1.37 1r5zA1 PRO 248 HB3 -0.39 0.08 0.10 -0.04 2.02 1.76 1r5zA1 PRO 248 HG2 -0.27 0.04 0.05 -0.04 2.03 1.82 1r5zA1 PRO 248 HG3 -0.27 0.07 0.03 -0.04 2.03 1.82 1r5zA1 PRO 248 HD2 -1.49 0.07 0.18 -0.04 3.68 2.40 1r5zA1 PRO 248 HD3 -1.07 0.19 0.19 -0.04 3.65 2.91 1r5zA1 PHE 249 H -0.23 0.10 -0.43 -0.55 8.34 7.23 1r5zA1 PHE 249 HA -0.10 0.20 0.63 -0.75 4.62 4.60 1r5zA1 PHE 249 HB2 -0.08 0.05 -0.01 -0.04 3.15 3.06 1r5zA1 PHE 249 HB3 -0.05 0.02 0.10 -0.04 3.06 3.09 1r5zA1 PHE 249 HD2 -0.09 0.03 -0.05 -0.04 7.28 7.13 1r5zA1 PHE 249 HE2 0.06 -0.03 -0.02 -0.04 7.38 7.35 1r5zA1 PHE 249 HZ -0.03 0.15 0.02 -0.04 7.32 7.42 1r5zA1 SER 250 H -0.08 0.39 -0.35 -0.55 8.46 7.88 1r5zA1 SER 250 HA 0.02 0.03 -0.05 -0.75 4.49 3.74 1r5zA1 SER 250 HB2 -0.02 -0.04 0.01 -0.04 3.95 3.86 1r5zA1 SER 250 HB3 -0.04 -0.02 0.15 -0.04 3.93 3.98 1r5zA1 GLY 251 H -0.03 0.15 -0.28 -0.55 8.43 7.72 1r5zA1 GLY 251 HA2 -0.01 0.08 0.52 -0.51 4.01 4.08 1r5zA1 GLY 251 HA3 -0.03 0.03 0.26 -0.51 4.01 3.77 1r5zA1 LEU 252 H 0.04 0.52 -0.39 -0.55 8.37 8.00 1r5zA1 LEU 252 HA 0.00 0.08 0.72 -0.75 4.35 4.39 1r5zA1 LEU 252 HB2 0.05 0.18 0.09 -0.04 1.64 1.92 1r5zA1 LEU 252 HB3 0.02 -0.11 0.12 -0.04 1.64 1.62 1r5zA1 LEU 252 HG 0.14 0.02 0.02 -0.04 1.64 1.78 1r5zA1 LEU 252 HD13 0.06 -0.03 -0.02 -0.04 0.93 0.90 1r5zA1 LEU 252 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1r5zA1 SER 253 H 0.01 0.29 -0.28 -0.55 8.46 7.94 1r5zA1 SER 253 HA 0.02 0.00 0.28 -0.75 4.49 4.04 1r5zA1 SER 253 HB2 0.01 0.06 0.20 -0.04 3.95 4.18 1r5zA1 SER 253 HB3 0.01 -0.00 0.14 -0.04 3.93 4.03 1r5zA1 GLY 254 H 0.02 0.11 0.09 -0.55 8.43 8.10 1r5zA1 GLY 254 HA2 0.00 -0.04 0.26 -0.51 4.01 3.72 1r5zA1 GLY 254 HA3 -0.00 0.11 0.41 -0.51 4.01 4.02 1r5zA1 VAL 255 H 0.00 0.58 -0.29 -0.55 8.24 7.99 1r5zA1 VAL 255 HA -0.04 -0.03 0.41 -0.75 4.13 3.71 1r5zA1 VAL 255 HB -0.02 0.15 0.13 -0.04 2.12 2.33 1r5zA1 VAL 255 HG13 -0.14 -0.07 -0.16 -0.04 0.97 0.55 1r5zA1 VAL 255 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.81 1r5zA1 ARG 256 H -0.06 0.02 0.22 -0.55 8.46 8.08 1r5zA1 ARG 256 HA -0.10 0.20 0.75 -0.75 4.34 4.44 1r5zA1 ARG 256 HB2 -0.10 -0.01 0.04 -0.04 1.90 1.79 1r5zA1 ARG 256 HB3 -0.27 -0.02 0.18 -0.04 1.80 1.65 1r5zA1 ARG 256 HG2 -0.08 0.13 -0.71 -0.04 1.67 0.97 1r5zA1 ARG 256 HG3 -0.11 -0.04 -0.09 -0.04 1.67 1.39 1r5zA1 ARG 256 HD2 -0.58 -0.05 0.04 -0.04 3.22 2.59 1r5zA1 ARG 256 HD3 -0.23 0.20 0.09 -0.04 3.22 3.24 1r5zA1 ASP 257 H -0.10 0.09 0.18 -0.55 8.40 8.03 1r5zA1 ASP 257 HA 0.24 0.27 0.52 -0.75 4.63 4.91 1r5zA1 ASP 257 HB2 0.02 -0.05 0.16 -0.04 2.71 2.81 1r5zA1 ASP 257 HB3 0.02 0.21 0.04 -0.04 2.70 2.93 1r5zA1 LEU 258 H 0.07 0.27 0.14 -0.55 8.37 8.31 1r5zA1 LEU 258 HA -0.56 0.11 0.27 -0.75 4.35 3.41 1r5zA1 LEU 258 HB2 0.15 0.10 0.09 -0.04 1.64 1.94 1r5zA1 LEU 258 HB3 0.02 0.01 0.11 -0.04 1.64 1.74 1r5zA1 LEU 258 HG -0.04 -0.03 -0.14 -0.04 1.64 1.39 1r5zA1 LEU 258 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 1r5zA1 LEU 258 HD23 0.06 0.03 -0.02 -0.04 0.89 0.92 1r5zA1 LYS 259 H -0.05 0.10 -0.15 -0.55 8.42 7.77 1r5zA1 LYS 259 HA -0.04 0.12 0.39 -0.75 4.32 4.04 1r5zA1 LYS 259 HB2 -0.02 0.03 0.09 -0.04 1.87 1.94 1r5zA1 LYS 259 HB3 -0.03 -0.05 0.05 -0.04 1.79 1.72 1r5zA1 LYS 259 HG2 -0.01 0.02 -0.16 -0.04 1.46 1.27 1r5zA1 LYS 259 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 1r5zA1 LYS 259 HD2 -0.00 0.01 0.01 -0.04 1.69 1.66 1r5zA1 LYS 259 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 1r5zA1 LYS 259 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1r5zA1 LYS 259 HE3 0.00 0.04 -0.00 -0.04 2.99 2.98 1r5zA1 ALA 260 H -0.08 0.06 -0.16 -0.55 8.40 7.67 1r5zA1 ALA 260 HA -0.05 0.11 0.44 -0.75 4.34 4.09 1r5zA1 ALA 260 HB3 -0.07 0.02 0.11 -0.04 1.41 1.43 1r5zA1 LEU 261 H -0.23 0.42 -0.22 -0.55 8.37 7.79 1r5zA1 LEU 261 HA -0.14 0.04 0.40 -0.75 4.35 3.89 1r5zA1 LEU 261 HB2 -0.55 -0.00 -0.02 -0.04 1.64 1.02 1r5zA1 LEU 261 HB3 -0.38 0.09 0.12 -0.04 1.64 1.43 1r5zA1 LEU 261 HG -0.13 -0.02 -0.33 -0.04 1.64 1.11 1r5zA1 LEU 261 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.74 1r5zA1 LEU 261 HD23 -0.27 0.00 -0.17 -0.04 0.89 0.41 1r5zA1 GLU 262 H -0.11 0.61 -0.06 -0.55 8.60 8.50 1r5zA1 GLU 262 HA -0.04 -0.01 0.39 -0.75 4.29 3.87 1r5zA1 GLU 262 HB2 -0.03 0.09 0.17 -0.04 2.09 2.28 1r5zA1 GLU 262 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.96 1r5zA1 GLU 262 HG2 -0.04 -0.06 0.01 -0.04 2.34 2.21 1r5zA1 GLU 262 HG3 -0.06 0.13 0.07 -0.04 2.34 2.43 1r5zA1 ARG 263 H -0.04 0.53 -0.15 -0.55 8.46 8.25 1r5zA1 ARG 263 HA -0.03 0.04 0.45 -0.75 4.34 4.05 1r5zA1 ARG 263 HB2 -0.01 0.07 0.13 -0.04 1.90 2.05 1r5zA1 ARG 263 HB3 -0.03 0.06 0.14 -0.04 1.80 1.93 1r5zA1 ARG 263 HG2 -0.02 -0.04 -0.19 -0.04 1.67 1.38 1r5zA1 ARG 263 HG3 0.04 0.04 0.02 -0.04 1.67 1.73 1r5zA1 ARG 263 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.08 1r5zA1 ARG 263 HD3 0.04 0.31 -0.07 -0.04 3.22 3.46 1r5zA1 GLY 264 H -0.05 0.64 -0.09 -0.55 8.43 8.39 1r5zA1 GLY 264 HA2 -0.06 0.01 0.42 -0.51 4.01 3.87 1r5zA1 GLY 264 HA3 -0.03 0.09 0.28 -0.51 4.01 3.84 1r5zA1 LEU 265 H -0.03 0.56 -0.21 -0.55 8.37 8.14 1r5zA1 LEU 265 HA 0.08 -0.03 0.32 -0.75 4.35 3.97 1r5zA1 LEU 265 HB2 -0.01 0.11 0.12 -0.04 1.64 1.82 1r5zA1 LEU 265 HB3 0.04 -0.08 0.00 -0.04 1.64 1.56 1r5zA1 LEU 265 HG -0.01 0.21 0.04 -0.04 1.64 1.84 1r5zA1 LEU 265 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1r5zA1 LEU 265 HD23 0.13 -0.04 -0.02 -0.04 0.89 0.92 1r5zA1 ARG 266 H -0.08 0.56 -0.16 -0.55 8.46 8.22 1r5zA1 ARG 266 HA -0.10 -0.01 0.40 -0.75 4.34 3.87 1r5zA1 ARG 266 HB2 -0.09 -0.00 0.10 -0.04 1.90 1.87 1r5zA1 ARG 266 HB3 -0.20 0.16 0.16 -0.04 1.80 1.88 1r5zA1 ARG 266 HG2 -0.49 -0.04 -0.33 -0.04 1.67 0.77 1r5zA1 ARG 266 HG3 -0.18 -0.06 0.02 -0.04 1.67 1.42 1r5zA1 ARG 266 HD2 -0.92 0.05 -0.09 -0.04 3.22 2.22 1r5zA1 ARG 266 HD3 -0.08 -0.05 -0.06 -0.04 3.22 2.98 1r5zA1 CYS 267 H -0.21 0.55 -0.20 -0.55 8.50 8.09 1r5zA1 CYS 267 HA -0.42 0.00 0.39 -0.75 4.58 3.80 1r5zA1 CYS 267 HB2 -0.15 0.15 0.12 -0.04 2.97 3.05 1r5zA1 CYS 267 HB3 -0.17 -0.09 -0.06 -0.04 2.97 2.61 1r5zA1 VAL 268 H -0.13 0.61 -0.10 -0.55 8.24 8.08 1r5zA1 VAL 268 HA -0.19 0.04 0.61 -0.75 4.13 3.83 1r5zA1 VAL 268 HB -0.12 0.08 0.13 -0.04 2.12 2.18 1r5zA1 VAL 268 HG13 -0.70 -0.04 -0.20 -0.04 0.97 -0.02 1r5zA1 VAL 268 HG23 -0.13 0.09 0.04 -0.04 0.95 0.90 1r5zA1 LEU 269 H -0.11 0.67 -0.09 -0.55 8.37 8.29 1r5zA1 LEU 269 HA -0.08 -0.02 0.43 -0.75 4.35 3.93 1r5zA1 LEU 269 HB2 -0.02 0.13 0.12 -0.04 1.64 1.82 1r5zA1 LEU 269 HB3 0.08 -0.06 0.02 -0.04 1.64 1.63 1r5zA1 LEU 269 HG -0.05 0.10 0.05 -0.04 1.64 1.69 1r5zA1 LEU 269 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1r5zA1 LEU 269 HD23 -0.32 -0.01 -0.17 -0.04 0.89 0.35 1r5zA1 LEU 270 H -0.15 0.56 -0.20 -0.55 8.37 8.03 1r5zA1 LEU 270 HA -0.06 -0.00 0.42 -0.75 4.35 3.96 1r5zA1 LEU 270 HB2 -0.36 0.06 0.09 -0.04 1.64 1.39 1r5zA1 LEU 270 HB3 -0.32 0.09 0.15 -0.04 1.64 1.53 1r5zA1 LEU 270 HG -0.15 -0.02 -0.26 -0.04 1.64 1.17 1r5zA1 LEU 270 HD13 -0.05 -0.01 -0.07 -0.04 0.93 0.75 1r5zA1 LEU 270 HD23 -0.62 -0.00 -0.05 -0.04 0.89 0.17 1r5zA1 LYS 271 H -0.13 0.58 -0.14 -0.55 8.42 8.17 1r5zA1 LYS 271 HA -0.06 0.02 0.46 -0.75 4.32 3.99 1r5zA1 LYS 271 HB2 -0.10 0.02 0.15 -0.04 1.87 1.90 1r5zA1 LYS 271 HB3 -0.11 0.13 0.21 -0.04 1.79 1.97 1r5zA1 LYS 271 HG2 -0.07 -0.02 -0.23 -0.04 1.46 1.10 1r5zA1 LYS 271 HG3 -0.05 -0.04 0.04 -0.04 1.46 1.37 1r5zA1 LYS 271 HD2 -0.07 -0.00 0.02 -0.04 1.69 1.60 1r5zA1 LYS 271 HD3 -0.10 0.03 0.03 -0.04 1.68 1.60 1r5zA1 LYS 271 HE2 -0.07 -0.02 -0.03 -0.04 2.99 2.83 1r5zA1 LYS 271 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.87 1r5zA1 GLU 272 H -0.05 0.53 -0.20 -0.55 8.60 8.34 1r5zA1 GLU 272 HA -0.00 0.01 0.41 -0.75 4.29 3.95 1r5zA1 GLU 272 HB2 -0.06 -0.00 0.08 -0.04 2.09 2.08 1r5zA1 GLU 272 HB3 0.06 0.13 0.15 -0.04 1.99 2.30 1r5zA1 GLU 272 HG2 0.07 -0.02 -0.07 -0.04 2.34 2.28 1r5zA1 GLU 272 HG3 0.21 -0.03 -0.30 -0.04 2.34 2.18 1r5zA1 ALA 273 H 0.11 0.61 -0.13 -0.55 8.40 8.44 1r5zA1 ALA 273 HA -0.03 -0.07 0.31 -0.75 4.34 3.80 1r5zA1 ALA 273 HB3 -0.08 0.03 0.04 -0.04 1.41 1.36 1r5zA1 LYS 274 H -0.01 0.51 -0.41 -0.55 8.42 7.96 1r5zA1 LYS 274 HA -0.00 0.00 0.49 -0.75 4.32 4.05 1r5zA1 LYS 274 HB2 -0.02 0.19 0.14 -0.04 1.87 2.14 1r5zA1 LYS 274 HB3 -0.00 -0.08 0.05 -0.04 1.79 1.72 1r5zA1 LYS 274 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 1r5zA1 LYS 274 HG3 -0.01 0.12 0.02 -0.04 1.46 1.54 1r5zA1 LYS 274 HD2 -0.03 0.02 -0.08 -0.04 1.69 1.56 1r5zA1 LYS 274 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 1r5zA1 LYS 274 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 1r5zA1 LYS 274 HE3 0.02 0.00 -0.06 -0.04 2.99 2.91 1r5zA1 LYS 275 H 0.00 0.46 -0.33 -0.55 8.42 8.00 1r5zA1 LYS 275 HA -0.00 0.04 0.42 -0.75 4.32 4.02 1r5zA1 LYS 275 HB2 0.01 0.15 0.13 -0.04 1.87 2.12 1r5zA1 LYS 275 HB3 0.00 -0.10 0.04 -0.04 1.79 1.69 1r5zA1 LYS 275 HG2 -0.00 -0.06 0.06 -0.04 1.46 1.41 1r5zA1 LYS 275 HG3 -0.01 0.16 0.11 -0.04 1.46 1.69 1r5zA1 LYS 275 HD2 -0.00 -0.02 0.07 -0.04 1.69 1.70 1r5zA1 LYS 275 HD3 0.02 -0.01 0.06 -0.04 1.68 1.70 1r5zA1 LYS 275 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 1r5zA1 LYS 275 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1r5zA1 GLY 276 H -0.01 0.39 -0.36 -0.55 8.43 7.90 1r5zA1 GLY 276 HA2 -0.02 0.10 0.46 -0.51 4.01 4.05 1r5zA1 GLY 276 HA3 -0.03 -0.08 0.25 -0.51 4.01 3.63 1r5zA1 VAL 277 H -0.01 0.48 -0.33 -0.55 8.24 7.84 1r5zA1 VAL 277 HA -0.00 0.04 0.28 -0.75 4.13 3.69 1r5zA1 VAL 277 HB 0.01 -0.01 -0.04 -0.04 2.12 2.04 1r5zA1 VAL 277 HG13 0.02 0.01 0.07 -0.04 0.97 1.03 1r5zA1 VAL 277 HG23 0.01 0.08 0.02 -0.04 0.95 1.01 1r5zA1 GLN 278 H -0.01 0.15 -0.27 -0.55 8.47 7.80 1r5zA1 GLN 278 HA -0.01 0.24 0.87 -0.75 4.36 4.71 1r5zA1 GLN 278 HB2 -0.00 0.01 0.04 -0.04 2.15 2.15 1r5zA1 GLN 278 HB3 -0.00 -0.02 0.16 -0.04 2.02 2.11 1r5zA1 GLN 278 HG2 0.00 0.06 -0.15 -0.04 2.40 2.27 1r5zA1 GLN 278 HG3 0.00 0.00 -0.04 -0.04 2.39 2.31 1r5zA1 GLN 278 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.91 1r5zA1 GLN 278 HE22 0.00 0.04 -0.03 -0.04 7.69 7.66 1r5zA1 ASP 279 H -0.02 0.51 -0.44 -0.55 8.40 7.90 1r5zA1 ASP 279 HA -0.02 0.07 0.45 -0.75 4.63 4.38 1r5zA1 ASP 279 HB2 -0.06 -0.01 0.15 -0.04 2.71 2.75 1r5zA1 ASP 279 HB3 -0.05 0.12 0.04 -0.04 2.70 2.77 1r5zA1 PRO 280 HA -0.00 0.13 0.46 -0.51 4.44 4.52 1r5zA1 PRO 280 HB2 0.01 -0.03 0.01 -0.04 2.28 2.23 1r5zA1 PRO 280 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 1r5zA1 PRO 280 HG2 0.00 -0.07 0.11 -0.04 2.03 2.03 1r5zA1 PRO 280 HG3 0.00 0.05 0.11 -0.04 2.03 2.14 1r5zA1 PRO 280 HD2 -0.01 -0.00 0.28 -0.04 3.68 3.91 1r5zA1 PRO 280 HD3 -0.00 0.36 0.31 -0.04 3.65 4.27 1r5zA1 LEU 281 H -0.01 0.11 -0.09 -0.55 8.37 7.84 1r5zA1 LEU 281 HA 0.04 0.13 0.91 -0.75 4.35 4.68 1r5zA1 LEU 281 HB2 0.00 -0.01 0.03 -0.04 1.64 1.63 1r5zA1 LEU 281 HB3 0.03 -0.04 0.10 -0.04 1.64 1.69 1r5zA1 LEU 281 HG 0.01 -0.01 -0.09 -0.04 1.64 1.52 1r5zA1 LEU 281 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 1r5zA1 LEU 281 HD23 0.04 0.04 -0.02 -0.04 0.89 0.91 1r5zA1 GLY 282 H 0.07 0.04 0.17 -0.55 8.43 8.16 1r5zA1 GLY 282 HA2 -0.13 0.05 0.38 -0.51 4.01 3.81 1r5zA1 GLY 282 HA3 -0.16 0.02 0.29 -0.51 4.01 3.66 1r5zA1 VAL 283 H -0.39 0.10 0.19 -0.55 8.24 7.59 1r5zA1 VAL 283 HA -1.16 0.13 0.17 -0.75 4.13 2.51 1r5zA1 VAL 283 HB -0.29 0.00 0.10 -0.04 2.12 1.88 1r5zA1 VAL 283 HG13 -0.11 -0.00 -0.08 -0.04 0.97 0.75 1r5zA1 VAL 283 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 1r5zA1 GLY 284 H -0.22 0.17 -0.24 -0.55 8.43 7.60 1r5zA1 GLY 284 HA2 -0.10 0.00 0.23 -0.51 4.01 3.63 1r5zA1 GLY 284 HA3 -0.09 0.12 0.33 -0.51 4.01 3.86 1r5zA1 LEU 285 H -0.12 0.19 -0.16 -0.55 8.37 7.73 1r5zA1 LEU 285 HA -0.02 0.13 0.41 -0.75 4.35 4.11 1r5zA1 LEU 285 HB2 -0.03 0.20 0.10 -0.04 1.64 1.86 1r5zA1 LEU 285 HB3 -0.05 -0.08 0.09 -0.04 1.64 1.56 1r5zA1 LEU 285 HG -0.04 -0.09 -0.23 -0.04 1.64 1.25 1r5zA1 LEU 285 HD13 -0.01 0.03 0.05 -0.04 0.93 0.96 1r5zA1 LEU 285 HD23 -0.04 0.02 0.01 -0.04 0.89 0.84 1r5zA1 VAL 286 H -0.06 0.09 -0.14 -0.55 8.24 7.57 1r5zA1 VAL 286 HA 0.10 0.09 0.43 -0.75 4.13 4.00 1r5zA1 VAL 286 HB 0.10 -0.01 0.04 -0.04 2.12 2.20 1r5zA1 VAL 286 HG13 0.09 -0.00 -0.03 -0.04 0.97 0.99 1r5zA1 VAL 286 HG23 0.14 0.01 -0.02 -0.04 0.95 1.04 1r5zA1 LEU 287 H -0.07 0.62 -0.15 -0.55 8.37 8.22 1r5zA1 LEU 287 HA -0.08 -0.01 0.35 -0.75 4.35 3.85 1r5zA1 LEU 287 HB2 -0.14 -0.09 0.00 -0.04 1.64 1.37 1r5zA1 LEU 287 HB3 -0.12 0.08 0.08 -0.04 1.64 1.64 1r5zA1 LEU 287 HG -0.28 0.08 -0.26 -0.04 1.64 1.14 1r5zA1 LEU 287 HD13 -0.67 -0.02 -0.00 -0.04 0.93 0.20 1r5zA1 LEU 287 HD23 -0.19 -0.04 -0.10 -0.04 0.89 0.53 1r5zA1 ALA 288 H -0.03 0.49 -0.24 -0.55 8.40 8.07 1r5zA1 ALA 288 HA -0.05 -0.00 0.27 -0.75 4.34 3.81 1r5zA1 ALA 288 HB3 0.01 0.04 0.10 -0.04 1.41 1.51 1r5zA1 TYR 289 H 0.13 0.51 -0.17 -0.55 8.29 8.21 1r5zA1 TYR 289 HA 0.00 0.01 0.33 -0.75 4.56 4.14 1r5zA1 TYR 289 HB2 -0.01 0.04 0.09 -0.04 3.06 3.13 1r5zA1 TYR 289 HB3 -0.01 0.03 0.20 -0.04 2.98 3.16 1r5zA1 TYR 289 HD2 0.00 -0.02 -0.02 -0.04 7.15 7.07 1r5zA1 TYR 289 HE2 -0.00 0.15 -0.07 -0.04 6.85 6.88 1r5zA1 VAL 290 H 0.05 0.66 -0.03 -0.55 8.24 8.36 1r5zA1 VAL 290 HA -0.22 0.02 0.49 -0.75 4.13 3.66 1r5zA1 VAL 290 HB -0.03 0.07 0.13 -0.04 2.12 2.24 1r5zA1 VAL 290 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.74 1r5zA1 VAL 290 HG23 0.07 0.02 0.04 -0.04 0.95 1.03 1r5zA1 LYS 291 H -0.08 0.57 -0.10 -0.55 8.42 8.26 1r5zA1 LYS 291 HA -0.03 0.01 0.61 -0.75 4.32 4.15 1r5zA1 LYS 291 HB2 -0.06 0.10 0.07 -0.04 1.87 1.94 1r5zA1 LYS 291 HB3 -0.03 -0.07 -0.01 -0.04 1.79 1.64 1r5zA1 LYS 291 HG2 -0.21 0.21 0.08 -0.04 1.46 1.50 1r5zA1 LYS 291 HG3 -0.12 -0.03 -0.01 -0.04 1.46 1.25 1r5zA1 LYS 291 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.66 1r5zA1 LYS 291 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.55 1r5zA1 LYS 291 HE2 -0.10 -0.00 -0.04 -0.04 2.99 2.81 1r5zA1 LYS 291 HE3 -0.25 -0.03 -0.02 -0.04 2.99 2.64 1r5zA1 GLU 292 H -0.03 0.71 -0.06 -0.55 8.60 8.68 1r5zA1 GLU 292 HA 0.10 -0.01 0.59 -0.75 4.29 4.22 1r5zA1 GLU 292 HB2 -0.01 0.13 0.16 -0.04 2.09 2.33 1r5zA1 GLU 292 HB3 0.05 -0.06 0.01 -0.04 1.99 1.95 1r5zA1 GLU 292 HG2 0.07 -0.07 0.04 -0.04 2.34 2.34 1r5zA1 GLU 292 HG3 0.03 0.09 0.07 -0.04 2.34 2.48 1r5zA1 ARG 293 H -0.20 0.63 -0.14 -0.55 8.46 8.20 1r5zA1 ARG 293 HA -0.05 -0.01 0.49 -0.75 4.34 4.02 1r5zA1 ARG 293 HB2 -0.29 0.15 0.21 -0.04 1.90 1.93 1r5zA1 ARG 293 HB3 -0.12 -0.08 0.01 -0.04 1.80 1.58 1r5zA1 ARG 293 HG2 -0.62 0.07 0.04 -0.04 1.67 1.12 1r5zA1 ARG 293 HG3 -0.67 0.01 -0.05 -0.04 1.67 0.91 1r5zA1 ARG 293 HD2 -0.05 -0.04 -0.02 -0.04 3.22 3.07 1r5zA1 ARG 293 HD3 -0.03 -0.06 0.01 -0.04 3.22 3.10 1r5zA1 GLU 294 H -0.04 0.66 -0.02 -0.55 8.60 8.65 1r5zA1 GLU 294 HA 0.00 -0.01 0.53 -0.75 4.29 4.06 1r5zA1 GLU 294 HB2 0.03 0.14 0.19 -0.04 2.09 2.41 1r5zA1 GLU 294 HB3 0.00 -0.08 0.01 -0.04 1.99 1.88 1r5zA1 GLU 294 HG2 -0.03 -0.08 0.09 -0.04 2.34 2.27 1r5zA1 GLU 294 HG3 -0.03 0.34 0.14 -0.04 2.34 2.75 1r5zA1 TRP 295 H 0.20 0.54 -0.18 -0.55 7.97 7.98 1r5zA1 TRP 295 HA -0.09 0.01 0.37 -0.75 4.62 4.16 1r5zA1 TRP 295 HB2 -0.07 0.03 0.10 -0.04 3.23 3.24 1r5zA1 TRP 295 HB3 -0.09 0.12 0.13 -0.04 3.23 3.34 1r5zA1 TRP 295 HD1 -0.12 0.01 -0.05 -0.04 7.22 7.01 1r5zA1 TRP 295 HE1 -0.14 -0.03 -0.07 -0.04 10.20 9.91 1r5zA1 TRP 295 HE3 -0.08 -0.04 0.03 -0.04 7.59 7.45 1r5zA1 TRP 295 HZ2 -0.09 -0.05 -0.50 -0.04 7.44 6.76 1r5zA1 TRP 295 HZ3 -0.06 0.03 -0.03 -0.04 7.13 7.03 1r5zA1 TRP 295 HH2 -0.06 0.18 -0.21 -0.04 7.19 7.05 1r5zA1 GLU 296 H 0.05 0.58 -0.18 -0.55 8.60 8.50 1r5zA1 GLU 296 HA -0.25 0.01 0.61 -0.75 4.29 3.91 1r5zA1 GLU 296 HB2 0.05 0.10 0.18 -0.04 2.09 2.38 1r5zA1 GLU 296 HB3 0.05 0.15 0.23 -0.04 1.99 2.38 1r5zA1 GLU 296 HG2 0.04 -0.03 -0.05 -0.04 2.34 2.26 1r5zA1 GLU 296 HG3 0.26 -0.05 0.09 -0.04 2.34 2.60 1r5zA1 ALA 297 H 0.00 0.56 -0.17 -0.55 8.40 8.25 1r5zA1 ALA 297 HA -0.07 -0.03 0.33 -0.75 4.34 3.82 1r5zA1 ALA 297 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1r5zA1 VAL 298 H -0.01 0.59 -0.02 -0.55 8.24 8.25 1r5zA1 VAL 298 HA -0.02 -0.01 0.41 -0.75 4.13 3.76 1r5zA1 VAL 298 HB 0.15 0.09 0.13 -0.04 2.12 2.45 1r5zA1 VAL 298 HG13 0.12 -0.01 -0.14 -0.04 0.97 0.91 1r5zA1 VAL 298 HG23 0.06 0.03 0.01 -0.04 0.95 1.01 1r5zA1 ARG 299 H -0.35 0.53 -0.26 -0.55 8.46 7.83 1r5zA1 ARG 299 HA -0.30 0.05 0.37 -0.75 4.34 3.70 1r5zA1 ARG 299 HB2 -0.66 0.10 0.18 -0.04 1.90 1.49 1r5zA1 ARG 299 HB3 -0.37 -0.08 0.01 -0.04 1.80 1.32 1r5zA1 ARG 299 HG2 -1.08 -0.04 0.08 -0.04 1.67 0.58 1r5zA1 ARG 299 HG3 -2.09 0.12 0.08 -0.04 1.67 -0.26 1r5zA1 ARG 299 HD2 -1.19 -0.08 0.05 -0.04 3.22 1.96 1r5zA1 ARG 299 HD3 -1.47 0.15 0.03 -0.04 3.22 1.89 1r5zA1 LEU 300 H -0.04 0.65 -0.06 -0.55 8.37 8.38 1r5zA1 LEU 300 HA 0.23 -0.02 0.37 -0.75 4.35 4.17 1r5zA1 LEU 300 HB2 -0.11 0.12 0.14 -0.04 1.64 1.75 1r5zA1 LEU 300 HB3 -0.03 -0.08 -0.05 -0.04 1.64 1.44 1r5zA1 LEU 300 HG 0.02 0.14 0.08 -0.04 1.64 1.84 1r5zA1 LEU 300 HD13 -0.79 -0.02 -0.07 -0.04 0.93 0.01 1r5zA1 LEU 300 HD23 -0.11 -0.03 -0.03 -0.04 0.89 0.68 1r5zA1 ARG 301 H -0.03 0.60 -0.19 -0.55 8.46 8.29 1r5zA1 ARG 301 HA -0.01 -0.02 0.42 -0.75 4.34 3.97 1r5zA1 ARG 301 HB2 -0.03 0.13 0.09 -0.04 1.90 2.05 1r5zA1 ARG 301 HB3 -0.03 -0.04 -0.07 -0.04 1.80 1.62 1r5zA1 ARG 301 HG2 -0.03 -0.09 -0.00 -0.04 1.67 1.51 1r5zA1 ARG 301 HG3 -0.03 0.14 0.07 -0.04 1.67 1.80 1r5zA1 ARG 301 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.08 1r5zA1 ARG 301 HD3 -0.03 0.02 -0.09 -0.04 3.22 3.07 1r5zA1 LEU 302 H -0.03 0.55 -0.09 -0.55 8.37 8.26 1r5zA1 LEU 302 HA -0.01 0.02 0.70 -0.75 4.35 4.30 1r5zA1 LEU 302 HB2 -0.05 0.15 0.15 -0.04 1.64 1.85 1r5zA1 LEU 302 HB3 -0.02 -0.04 -0.09 -0.04 1.64 1.44 1r5zA1 LEU 302 HG -0.01 0.03 0.06 -0.04 1.64 1.68 1r5zA1 LEU 302 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1r5zA1 LEU 302 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 1r5zA1 LEU 303 H 0.00 0.70 -0.07 -0.55 8.37 8.45 1r5zA1 LEU 303 HA -0.04 0.06 0.61 -0.75 4.35 4.22 1r5zA1 LEU 303 HB2 0.17 0.04 0.03 -0.04 1.64 1.84 1r5zA1 LEU 303 HB3 0.06 -0.01 -0.09 -0.04 1.64 1.56 1r5zA1 LEU 303 HG 0.06 0.13 0.03 -0.04 1.64 1.81 1r5zA1 LEU 303 HD13 0.31 -0.02 -0.09 -0.04 0.93 1.09 1r5zA1 LEU 303 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.77 1r5zA1 ALA 304 H -0.19 0.71 -0.10 -0.55 8.40 8.27 1r5zA1 ALA 304 HA -1.15 0.01 0.54 -0.75 4.34 2.98 1r5zA1 ALA 304 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 1r5zA1 ARG 305 H -0.07 0.50 -0.24 -0.55 8.46 8.10 1r5zA1 ARG 305 HA -0.03 -0.04 0.47 -0.75 4.34 3.98 1r5zA1 ARG 305 HB2 0.04 0.16 0.17 -0.04 1.90 2.23 1r5zA1 ARG 305 HB3 0.23 -0.05 0.00 -0.04 1.80 1.93 1r5zA1 ARG 305 HG2 0.15 -0.09 0.02 -0.04 1.67 1.71 1r5zA1 ARG 305 HG3 -0.02 -0.04 0.05 -0.04 1.67 1.61 1r5zA1 ARG 305 HD2 -0.00 0.18 -0.04 -0.04 3.22 3.32 1r5zA1 ARG 305 HD3 0.04 -0.04 -0.00 -0.04 3.22 3.18 1r5zA1 ARG 306 H -0.02 0.57 -0.11 -0.55 8.46 8.35 1r5zA1 ARG 306 HA 0.07 -0.06 0.41 -0.75 4.34 4.01 1r5zA1 ARG 306 HB2 0.00 0.07 0.11 -0.04 1.90 2.04 1r5zA1 ARG 306 HB3 -0.02 0.13 0.08 -0.04 1.80 1.95 1r5zA1 ARG 306 HG2 0.03 -0.07 -0.01 -0.04 1.67 1.57 1r5zA1 ARG 306 HG3 0.02 -0.06 -0.13 -0.04 1.67 1.45 1r5zA1 ARG 306 HD2 0.01 0.04 -0.22 -0.04 3.22 3.02 1r5zA1 ARG 306 HD3 0.01 -0.11 -0.05 -0.04 3.22 3.03 1r5zA1 ALA 307 H -0.09 0.53 -0.28 -0.55 8.40 8.02 1r5zA1 ALA 307 HA 0.03 0.14 0.41 -0.75 4.34 4.17 1r5zA1 ALA 307 HB3 0.02 -0.00 -0.04 -0.04 1.41 1.35 1r5zA1 TYR 308 H 0.01 0.63 -0.05 -0.55 8.29 8.32 1r5zA1 TYR 308 HA -0.55 -0.07 0.46 -0.75 4.56 3.64 1r5zA1 TYR 308 HB2 -0.89 0.06 0.13 -0.04 3.06 2.32 1r5zA1 TYR 308 HB3 -0.79 0.07 0.17 -0.04 2.98 2.39 1r5zA1 TYR 308 HD2 -2.42 0.05 -0.03 -0.04 7.15 4.70 1r5zA1 TYR 308 HE2 -0.49 0.00 0.04 -0.04 6.85 6.36 1r5zA1 PHE 309 H 0.02 0.56 -0.13 -0.55 8.34 8.24 1r5zA1 PHE 309 HA -0.16 0.11 0.63 -0.75 4.62 4.44 1r5zA1 PHE 309 HB2 -0.01 0.11 0.07 -0.04 3.15 3.27 1r5zA1 PHE 309 HB3 -0.03 -0.04 0.08 -0.04 3.06 3.03 1r5zA1 PHE 309 HD2 -0.01 0.08 0.02 -0.04 7.28 7.33 1r5zA1 PHE 309 HE2 0.04 -0.02 -0.01 -0.04 7.38 7.35 1r5zA1 PHE 309 HZ 0.05 -0.04 -0.02 -0.04 7.32 7.27 1r5zA1 GLY 310 H 0.02 0.24 -0.40 -0.55 8.43 7.74 1r5zA1 GLY 310 HA2 0.02 0.07 0.31 -0.51 4.01 3.90 1r5zA1 GLY 310 HA3 0.01 -0.04 0.39 -0.51 4.01 3.86 1r5zA1 LEU 311 H 0.07 0.17 -0.01 -0.55 8.37 8.05 1r5zA1 LEU 311 HA 0.02 0.10 0.59 -0.75 4.35 4.32 1r5zA1 LEU 311 HB2 0.03 -0.03 -0.01 -0.04 1.64 1.59 1r5zA1 LEU 311 HB3 0.02 -0.02 0.05 -0.04 1.64 1.65 1r5zA1 LEU 311 HG 0.12 -0.02 -0.03 -0.04 1.64 1.67 1r5zA1 LEU 311 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.82 1r5zA1 LEU 311 HD23 0.00 0.01 -0.10 -0.04 0.89 0.77 1r5zA1 PRO 312 HA 0.01 0.11 0.51 -0.51 4.44 4.55 1r5zA1 PRO 312 HB2 0.00 -0.18 0.04 -0.04 2.28 2.11 1r5zA1 PRO 312 HB3 0.00 0.10 0.15 -0.04 2.02 2.23 1r5zA1 PRO 312 HG2 0.00 -0.10 0.10 -0.04 2.03 2.00 1r5zA1 PRO 312 HG3 -0.00 0.08 0.10 -0.04 2.03 2.16 1r5zA1 PRO 312 HD2 0.01 0.09 0.23 -0.04 3.68 3.96 1r5zA1 PRO 312 HD3 0.00 0.21 0.21 -0.04 3.65 4.03 1r5zA1 ARG 313 H 0.01 0.17 0.20 -0.55 8.46 8.29 1r5zA1 ARG 313 HA 0.01 0.20 0.40 -0.75 4.34 4.20 1r5zA1 ARG 313 HB2 0.01 0.24 0.11 -0.04 1.90 2.23 1r5zA1 ARG 313 HB3 0.01 -0.06 0.17 -0.04 1.80 1.88 1r5zA1 ARG 313 HG2 0.01 -0.09 -0.38 -0.04 1.67 1.17 1r5zA1 ARG 313 HG3 0.02 0.05 -0.00 -0.04 1.67 1.69 1r5zA1 ARG 313 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1r5zA1 ARG 313 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.09 1r5zA1 ALA 314 H 0.01 0.11 -0.16 -0.55 8.40 7.82 1r5zA1 ALA 314 HA 0.01 0.05 0.33 -0.75 4.34 3.98 1r5zA1 ALA 314 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 1r5zA1 GLN 315 H 0.01 0.23 -0.46 -0.55 8.47 7.70 1r5zA1 GLN 315 HA 0.00 0.04 0.45 -0.75 4.36 4.10 1r5zA1 GLN 315 HB2 0.00 -0.05 0.08 -0.04 2.15 2.14 1r5zA1 GLN 315 HB3 0.01 0.10 -0.11 -0.04 2.02 1.98 1r5zA1 GLN 315 HG2 -0.00 -0.00 0.09 -0.04 2.40 2.44 1r5zA1 GLN 315 HG3 -0.00 -0.05 0.05 -0.04 2.39 2.35 1r5zA1 GLN 315 HE21 -0.03 0.01 0.00 -0.04 6.97 6.91 1r5zA1 GLN 315 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.62 1r5zA1 VAL 316 H 0.01 0.28 -0.41 -0.55 8.24 7.57 1r5zA1 VAL 316 HA 0.01 0.19 0.96 -0.75 4.13 4.55 1r5zA1 VAL 316 HB 0.01 -0.02 -0.01 -0.04 2.12 2.06 1r5zA1 VAL 316 HG13 0.01 0.03 -0.26 -0.04 0.97 0.71 1r5zA1 VAL 316 HG23 0.01 0.02 -0.14 -0.04 0.95 0.80 1r5zA1 GLU 317 H 0.02 0.42 0.19 -0.55 8.60 8.68 1r5zA1 GLU 317 HA 0.03 0.09 0.22 -0.75 4.29 3.88 1r5zA1 GLU 317 HB2 0.02 0.10 0.08 -0.04 2.09 2.25 1r5zA1 GLU 317 HB3 0.02 -0.05 0.07 -0.04 1.99 2.00 1r5zA1 GLU 317 HG2 0.03 -0.01 -0.15 -0.04 2.34 2.17 1r5zA1 GLU 317 HG3 0.03 0.03 0.00 -0.04 2.34 2.37 1r5zA1 GLU 318 H 0.02 0.16 -0.24 -0.55 8.60 8.00 1r5zA1 GLU 318 HA 0.04 0.07 0.32 -0.75 4.29 3.96 1r5zA1 GLU 318 HB2 0.02 -0.00 0.06 -0.04 2.09 2.12 1r5zA1 GLU 318 HB3 0.02 0.03 -0.01 -0.04 1.99 1.98 1r5zA1 GLU 318 HG2 0.02 0.02 -0.09 -0.04 2.34 2.24 1r5zA1 GLU 318 HG3 0.02 0.00 0.04 -0.04 2.34 2.36 1r5zA1 GLU 319 H 0.04 0.11 -0.41 -0.55 8.60 7.79 1r5zA1 GLU 319 HA 0.09 0.05 0.48 -0.75 4.29 4.15 1r5zA1 GLU 319 HB2 0.03 0.17 0.05 -0.04 2.09 2.30 1r5zA1 GLU 319 HB3 0.06 -0.02 0.02 -0.04 1.99 2.01 1r5zA1 GLU 319 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 1r5zA1 GLU 319 HG3 0.03 -0.00 0.02 -0.04 2.34 2.34 1r5zA1 VAL 320 H 0.06 0.41 -0.40 -0.55 8.24 7.76 1r5zA1 VAL 320 HA -0.07 0.20 0.93 -0.75 4.13 4.43 1r5zA1 VAL 320 HB -0.25 -0.08 0.15 -0.04 2.12 1.89 1r5zA1 VAL 320 HG13 -0.09 0.01 -0.14 -0.04 0.97 0.71 1r5zA1 VAL 320 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 1r5zA1 VAL 321 H 0.16 0.35 -0.10 -0.55 8.24 8.10 1r5zA1 VAL 321 HA 0.21 0.13 0.88 -0.75 4.13 4.59 1r5zA1 VAL 321 HB 0.08 0.06 0.05 -0.04 2.12 2.26 1r5zA1 VAL 321 HG13 0.07 -0.05 -0.10 -0.04 0.97 0.86 1r5zA1 VAL 321 HG23 0.06 -0.01 -0.16 -0.04 0.95 0.80 1r5zA1 CYS 322 H 0.17 0.17 -0.00 -0.55 8.50 8.30 1r5zA1 CYS 322 HA -0.00 0.30 0.73 -0.75 4.58 4.85 1r5zA1 CYS 322 HB2 -0.01 -0.01 0.06 -0.04 2.97 2.96 1r5zA1 CYS 322 HB3 -0.09 0.01 0.05 -0.04 2.97 2.90