============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. PHE 6 1.000 16.966 -38.302 72.490 -99.200 -91.000 TYR 15 0.840 9.584 -33.768 89.052 -99.200 -91.000 HIS 29 0.900 24.260 -45.001 77.634 -99.200 -91.000 PHE 55 1.000 18.784 -30.843 79.198 -99.200 -91.000 HIS 71 0.900 -2.564 -16.387 82.644 -99.200 -91.000 HIS 88 0.900 3.626 -23.512 76.560 -99.200 -91.000 TRP 90 1.040 2.999 -31.492 69.603 -99.200 -91.000 TRP6 90 1.020 2.637 -32.872 71.492 -99.200 -91.000 TYR 95 0.840 14.962 -28.632 68.566 -99.200 -91.000 PHE 100 1.000 8.251 -33.950 77.341 -99.200 -91.000 PHE 115 1.000 15.400 -38.242 67.593 -99.200 -91.000 TRP 128 1.040 -7.344 -48.784 80.080 -99.200 -91.000 TRP6 128 1.020 -9.126 -49.656 81.364 -99.200 -91.000 PHE 132 1.000 -0.229 -41.836 74.058 -99.200 -91.000 PHE 137 1.000 5.148 -36.957 74.150 -99.200 -91.000 TYR 139 0.840 7.286 -33.374 70.523 -99.200 -91.000 TYR 146 0.840 0.694 -24.528 72.441 -99.200 -91.000 HIS 151 0.900 -11.227 -26.511 70.720 -99.200 -91.000 PHE 159 1.000 -8.082 -40.744 80.251 -99.200 -91.000 PHE 170 1.000 -4.859 -33.755 69.147 -99.200 -91.000 PHE 171 1.000 -1.141 -36.877 69.374 -99.200 -91.000 TRP 174 1.040 -0.112 -45.903 71.096 -99.200 -91.000 TRP6 174 1.020 -0.572 -47.436 72.841 -99.200 -91.000 HIS 182 0.900 0.716 -50.418 70.681 -99.200 -91.000 PHE 185 1.000 6.853 -51.817 80.145 -99.200 -91.000 TYR 187 0.840 13.348 -48.231 72.171 -99.200 -91.000 TYR 195 0.840 8.135 -52.073 93.072 -99.200 -91.000 TYR 197 0.840 3.069 -57.302 87.012 -99.200 -91.000 PHE 201 1.000 14.126 -56.242 85.612 -99.200 -91.000 PHE 204 1.000 10.354 -61.080 77.802 -99.200 -91.000 HIS 212 0.900 8.127 -42.604 83.484 -99.200 -91.000 PHE 213 1.000 14.663 -44.318 88.166 -99.200 -91.000 TRP 220 1.040 13.892 -35.760 93.022 -99.200 -91.000 TRP6 220 1.020 13.588 -36.271 90.733 -99.200 -91.000 TYR 222 0.840 14.518 -44.370 96.518 -99.200 -91.000 TYR 224 0.840 24.964 -43.338 95.285 -99.200 -91.000 HIS 236 0.900 17.312 -55.073 88.713 -99.200 -91.000 PHE 239 1.000 17.117 -50.900 85.801 -99.200 -91.000 TRP 243 1.040 18.357 -40.330 88.583 -99.200 -91.000 TRP6 243 1.020 18.921 -38.810 90.312 -99.200 -91.000 TRP 244 1.040 20.711 -41.425 94.071 -99.200 -91.000 TRP6 244 1.020 21.268 -39.400 95.162 -99.200 -91.000 PHE 247 1.000 22.303 -35.352 92.056 -99.200 -91.000 PHE 258 1.000 27.090 -23.251 87.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1zcvA1 MET 0 HA -0.13 0.11 0.22 -0.75 4.52 3.96 1zcvA1 MET 0 HB2 -0.06 0.00 0.10 -0.04 2.15 2.15 1zcvA1 MET 0 HB3 -0.05 -0.24 0.21 -0.04 2.03 1.91 1zcvA1 MET 0 HG2 -0.04 0.04 -0.08 -0.04 2.63 2.51 1zcvA1 MET 0 HG3 -0.05 0.13 0.06 -0.04 2.56 2.66 1zcvA1 MET 0 HE3 -0.02 -0.00 0.03 -0.04 2.10 2.07 1zcvA1 THR 1 H -0.03 0.09 0.17 -0.55 8.28 7.96 1zcvA1 THR 1 HA 0.01 0.17 0.61 -0.75 4.39 4.42 1zcvA1 THR 1 HB -0.00 -0.00 0.13 -0.04 4.32 4.40 1zcvA1 THR 1 HG23 -0.00 0.00 0.01 -0.04 1.22 1.18 1zcvA1 ASP 2 H -0.01 0.09 -0.03 -0.55 8.40 7.90 1zcvA1 ASP 2 HA 0.15 0.32 0.86 -0.75 4.63 5.20 1zcvA1 ASP 2 HB2 0.03 -0.05 0.22 -0.04 2.71 2.87 1zcvA1 ASP 2 HB3 0.01 0.00 0.08 -0.04 2.70 2.76 1zcvA1 GLN 3 H -0.09 0.27 -0.35 -0.55 8.47 7.74 1zcvA1 GLN 3 HA -0.13 0.25 1.09 -0.75 4.36 4.82 1zcvA1 GLN 3 HB2 -0.48 0.08 0.06 -0.04 2.15 1.77 1zcvA1 GLN 3 HB3 -0.90 -0.01 0.04 -0.04 2.02 1.11 1zcvA1 GLN 3 HG2 -0.08 0.03 0.06 -0.04 2.40 2.37 1zcvA1 GLN 3 HG3 -0.13 -0.12 -0.19 -0.04 2.39 1.91 1zcvA1 GLN 3 HE21 0.03 0.07 -0.00 -0.04 6.97 7.03 1zcvA1 GLN 3 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.59 1zcvA1 ALA 4 H -0.23 0.41 0.34 -0.55 8.40 8.36 1zcvA1 ALA 4 HA -0.26 0.18 0.79 -0.75 4.34 4.29 1zcvA1 ALA 4 HB3 -0.85 0.02 -0.26 -0.04 1.41 0.28 1zcvA1 PHE 5 H 0.13 0.67 0.36 -0.55 8.34 8.94 1zcvA1 PHE 5 HA -0.03 0.17 0.91 -0.75 4.62 4.91 1zcvA1 PHE 5 HB2 -0.01 0.02 0.22 -0.04 3.15 3.34 1zcvA1 PHE 5 HB3 -0.03 0.01 0.05 -0.04 3.06 3.04 1zcvA1 PHE 5 HD2 -0.01 0.10 -0.02 -0.04 7.28 7.30 1zcvA1 PHE 5 HE2 0.07 -0.04 -0.05 -0.04 7.38 7.32 1zcvA1 PHE 5 HZ 0.16 -0.09 -0.22 -0.04 7.32 7.13 1zcvA1 VAL 6 H -0.07 0.71 0.38 -0.55 8.24 8.72 1zcvA1 VAL 6 HA -0.01 0.36 1.11 -0.75 4.13 4.84 1zcvA1 VAL 6 HB 0.06 -0.07 0.01 -0.04 2.12 2.08 1zcvA1 VAL 6 HG13 0.10 -0.02 -0.13 -0.04 0.97 0.89 1zcvA1 VAL 6 HG23 0.01 0.01 -0.31 -0.04 0.95 0.62 1zcvA1 THR 7 H -0.14 0.47 0.40 -0.55 8.28 8.46 1zcvA1 THR 7 HA -0.80 0.26 0.92 -0.75 4.39 4.01 1zcvA1 THR 7 HB -0.10 0.08 -0.06 -0.04 4.32 4.20 1zcvA1 THR 7 HG23 -0.08 0.01 -0.04 -0.04 1.22 1.06 1zcvA1 LEU 8 H -0.04 0.20 0.25 -0.55 8.37 8.24 1zcvA1 LEU 8 HA -0.00 0.30 0.97 -0.75 4.35 4.85 1zcvA1 LEU 8 HB2 0.27 0.11 -0.14 -0.04 1.64 1.84 1zcvA1 LEU 8 HB3 0.30 -0.08 0.03 -0.04 1.64 1.86 1zcvA1 LEU 8 HG 0.04 -0.12 -0.43 -0.04 1.64 1.08 1zcvA1 LEU 8 HD13 0.04 0.06 -0.19 -0.04 0.93 0.80 1zcvA1 LEU 8 HD23 0.10 -0.02 -0.12 -0.04 0.89 0.81 1zcvA1 THR 9 H -0.03 0.82 0.29 -0.55 8.28 8.81 1zcvA1 THR 9 HA 0.03 0.04 0.87 -0.75 4.39 4.58 1zcvA1 THR 9 HB -0.01 -0.03 -0.02 -0.04 4.32 4.21 1zcvA1 THR 9 HG23 -0.03 0.03 -0.25 -0.04 1.22 0.94 1zcvA1 THR 10 H -0.03 0.10 0.13 -0.55 8.28 7.93 1zcvA1 THR 10 HA -0.02 0.18 0.94 -0.75 4.39 4.73 1zcvA1 THR 10 HB -0.03 0.02 0.11 -0.04 4.32 4.38 1zcvA1 THR 10 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.03 1zcvA1 ASN 11 H 0.03 0.08 0.10 -0.55 8.53 8.19 1zcvA1 ASN 11 HA 0.00 0.28 0.34 -0.75 4.76 4.64 1zcvA1 ASN 11 HB2 0.03 -0.02 0.21 -0.04 2.88 3.06 1zcvA1 ASN 11 HB3 0.04 0.21 -0.06 -0.04 2.79 2.94 1zcvA1 ASN 11 HD21 0.32 0.05 -0.01 -0.04 7.03 7.35 1zcvA1 ASN 11 HD22 0.11 0.13 -0.03 -0.04 7.74 7.91 1zcvA1 ASP 12 H -0.01 0.29 0.18 -0.55 8.40 8.31 1zcvA1 ASP 12 HA -0.06 0.11 0.53 -0.75 4.63 4.46 1zcvA1 ASP 12 HB2 -0.03 0.05 0.16 -0.04 2.71 2.85 1zcvA1 ASP 12 HB3 -0.04 0.09 0.08 -0.04 2.70 2.79 1zcvA1 ALA 13 H -0.08 0.09 -0.05 -0.55 8.40 7.81 1zcvA1 ALA 13 HA -0.53 0.19 0.48 -0.75 4.34 3.72 1zcvA1 ALA 13 HB3 -0.20 0.03 0.07 -0.04 1.41 1.26 1zcvA1 TYR 14 H -0.00 0.04 -0.13 -0.55 8.29 7.64 1zcvA1 TYR 14 HA -0.70 0.15 0.54 -0.75 4.56 3.80 1zcvA1 TYR 14 HB2 -0.06 -0.16 0.17 -0.04 3.06 2.97 1zcvA1 TYR 14 HB3 -0.01 0.12 0.18 -0.04 2.98 3.23 1zcvA1 TYR 14 HD2 0.16 -0.07 0.03 -0.04 7.15 7.24 1zcvA1 TYR 14 HE2 0.28 0.04 -0.01 -0.04 6.85 7.12 1zcvA1 ALA 15 H -0.15 0.16 -0.48 -0.55 8.40 7.39 1zcvA1 ALA 15 HA -0.05 0.05 0.42 -0.75 4.34 4.01 1zcvA1 ALA 15 HB3 -0.06 0.08 0.09 -0.04 1.41 1.48 1zcvA1 LYS 16 H -0.32 0.34 -0.24 -0.55 8.42 7.65 1zcvA1 LYS 16 HA 0.04 0.06 0.40 -0.75 4.32 4.07 1zcvA1 LYS 16 HB2 -0.52 0.14 0.18 -0.04 1.87 1.62 1zcvA1 LYS 16 HB3 -0.11 -0.01 0.03 -0.04 1.79 1.66 1zcvA1 LYS 16 HG2 0.14 -0.01 0.05 -0.04 1.46 1.61 1zcvA1 LYS 16 HG3 -0.17 0.14 0.17 -0.04 1.46 1.57 1zcvA1 LYS 16 HD2 -0.38 -0.02 0.11 -0.04 1.69 1.36 1zcvA1 LYS 16 HD3 -0.12 0.02 0.04 -0.04 1.68 1.58 1zcvA1 LYS 16 HE2 0.12 0.01 -0.00 -0.04 2.99 3.08 1zcvA1 LYS 16 HE3 -0.07 -0.06 -0.05 -0.04 2.99 2.77 1zcvA1 GLY 17 H -0.49 0.15 -0.20 -0.55 8.43 7.35 1zcvA1 GLY 17 HA2 0.62 0.00 0.53 -0.51 4.01 4.66 1zcvA1 GLY 17 HA3 0.30 0.16 0.44 -0.51 4.01 4.40 1zcvA1 ALA 18 H 0.04 0.50 -0.00 -0.55 8.40 8.39 1zcvA1 ALA 18 HA 0.17 0.03 0.47 -0.75 4.34 4.26 1zcvA1 ALA 18 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1zcvA1 LEU 19 H 0.06 0.52 -0.22 -0.55 8.37 8.19 1zcvA1 LEU 19 HA 0.14 0.03 0.40 -0.75 4.35 4.16 1zcvA1 LEU 19 HB2 0.02 0.09 0.17 -0.04 1.64 1.87 1zcvA1 LEU 19 HB3 -0.01 -0.01 -0.00 -0.04 1.64 1.57 1zcvA1 LEU 19 HG 0.07 0.10 0.03 -0.04 1.64 1.79 1zcvA1 LEU 19 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.82 1zcvA1 LEU 19 HD23 0.10 -0.01 -0.18 -0.04 0.89 0.76 1zcvA1 VAL 20 H -0.08 0.47 -0.15 -0.55 8.24 7.92 1zcvA1 VAL 20 HA -0.27 0.02 0.46 -0.75 4.13 3.59 1zcvA1 VAL 20 HB -0.42 0.13 0.23 -0.04 2.12 2.01 1zcvA1 VAL 20 HG13 -0.91 -0.03 -0.02 -0.04 0.97 -0.03 1zcvA1 VAL 20 HG23 -1.22 0.03 0.04 -0.04 0.95 -0.25 1zcvA1 LEU 21 H 0.04 0.64 -0.02 -0.55 8.37 8.48 1zcvA1 LEU 21 HA 0.01 -0.05 0.46 -0.75 4.35 4.02 1zcvA1 LEU 21 HB2 0.14 0.18 0.13 -0.04 1.64 2.05 1zcvA1 LEU 21 HB3 0.13 0.03 0.21 -0.04 1.64 1.96 1zcvA1 LEU 21 HG 0.00 -0.01 -0.31 -0.04 1.64 1.28 1zcvA1 LEU 21 HD13 -0.00 -0.02 -0.14 -0.04 0.93 0.72 1zcvA1 LEU 21 HD23 0.05 -0.00 -0.12 -0.04 0.89 0.78 1zcvA1 GLY 22 H -0.02 0.71 -0.07 -0.55 8.43 8.51 1zcvA1 GLY 22 HA2 -0.36 -0.00 0.37 -0.51 4.01 3.51 1zcvA1 GLY 22 HA3 -0.64 0.08 0.23 -0.51 4.01 3.18 1zcvA1 SER 23 H -0.16 0.43 -0.31 -0.55 8.46 7.87 1zcvA1 SER 23 HA -0.16 0.06 0.44 -0.75 4.49 4.07 1zcvA1 SER 23 HB2 -0.16 0.08 0.17 -0.04 3.95 4.00 1zcvA1 SER 23 HB3 -0.13 -0.06 0.04 -0.04 3.93 3.73 1zcvA1 SER 24 H -0.11 0.54 -0.13 -0.55 8.46 8.21 1zcvA1 SER 24 HA -0.07 0.02 0.43 -0.75 4.49 4.11 1zcvA1 SER 24 HB2 0.09 0.27 0.17 -0.04 3.95 4.43 1zcvA1 SER 24 HB3 -0.02 -0.00 0.16 -0.04 3.93 4.04 1zcvA1 LEU 25 H -0.15 0.48 -0.20 -0.55 8.37 7.95 1zcvA1 LEU 25 HA -0.14 -0.01 0.36 -0.75 4.35 3.80 1zcvA1 LEU 25 HB2 -0.26 0.19 0.15 -0.04 1.64 1.68 1zcvA1 LEU 25 HB3 -0.33 -0.04 -0.02 -0.04 1.64 1.21 1zcvA1 LEU 25 HG -0.29 0.02 0.01 -0.04 1.64 1.34 1zcvA1 LEU 25 HD13 -0.40 -0.01 -0.07 -0.04 0.93 0.41 1zcvA1 LEU 25 HD23 -0.95 -0.02 -0.01 -0.04 0.89 -0.13 1zcvA1 LYS 26 H -0.16 0.44 -0.20 -0.55 8.42 7.95 1zcvA1 LYS 26 HA -0.09 0.01 0.47 -0.75 4.32 3.95 1zcvA1 LYS 26 HB2 -0.13 0.12 0.20 -0.04 1.87 2.02 1zcvA1 LYS 26 HB3 -0.10 -0.05 0.01 -0.04 1.79 1.61 1zcvA1 LYS 26 HG2 -0.11 -0.03 0.06 -0.04 1.46 1.34 1zcvA1 LYS 26 HG3 -0.18 0.11 0.08 -0.04 1.46 1.43 1zcvA1 LYS 26 HD2 -0.14 -0.06 0.01 -0.04 1.69 1.46 1zcvA1 LYS 26 HD3 -0.10 -0.06 0.02 -0.04 1.68 1.50 1zcvA1 LYS 26 HE2 -0.19 0.25 0.13 -0.04 2.99 3.13 1zcvA1 LYS 26 HE3 -0.11 -0.02 0.07 -0.04 2.99 2.90 1zcvA1 GLN 27 H -0.14 0.56 -0.11 -0.55 8.47 8.24 1zcvA1 GLN 27 HA -0.16 -0.01 0.40 -0.75 4.36 3.84 1zcvA1 GLN 27 HB2 -0.18 0.03 0.11 -0.04 2.15 2.07 1zcvA1 GLN 27 HB3 -0.31 0.16 0.16 -0.04 2.02 1.99 1zcvA1 GLN 27 HG2 -0.56 0.00 -0.17 -0.04 2.40 1.63 1zcvA1 GLN 27 HG3 -0.21 -0.05 0.04 -0.04 2.39 2.13 1zcvA1 GLN 27 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.86 1zcvA1 GLN 27 HE22 -0.31 0.01 -0.07 -0.04 7.69 7.28 1zcvA1 HIS 28 H -0.09 0.43 -0.41 -0.55 8.41 7.79 1zcvA1 HIS 28 HA -0.02 0.13 0.66 -0.75 4.63 4.65 1zcvA1 HIS 28 HB2 -0.06 0.06 -0.12 -0.04 3.26 3.10 1zcvA1 HIS 28 HB3 -0.02 -0.20 -0.02 -0.04 3.20 2.91 1zcvA1 HIS 28 HD2 -0.05 0.15 -0.22 -0.04 6.97 6.81 1zcvA1 HIS 28 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.63 1zcvA1 ARG 29 H -0.05 0.45 -0.76 -0.55 8.46 7.55 1zcvA1 ARG 29 HA -0.02 0.14 0.38 -0.75 4.34 4.08 1zcvA1 ARG 29 HB2 0.02 -0.02 -0.05 -0.04 1.90 1.80 1zcvA1 ARG 29 HB3 -0.00 -0.04 0.09 -0.04 1.80 1.80 1zcvA1 ARG 29 HG2 -0.03 0.02 0.04 -0.04 1.67 1.66 1zcvA1 ARG 29 HG3 -0.03 0.14 -0.09 -0.04 1.67 1.65 1zcvA1 ARG 29 HD2 -0.00 -0.05 -0.00 -0.04 3.22 3.12 1zcvA1 ARG 29 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.15 1zcvA1 THR 30 H -0.02 0.32 0.06 -0.55 8.28 8.08 1zcvA1 THR 30 HA 0.08 -0.00 0.62 -0.75 4.39 4.34 1zcvA1 THR 30 HB -0.01 -0.01 0.07 -0.04 4.32 4.33 1zcvA1 THR 30 HG23 -0.02 0.07 -0.12 -0.04 1.22 1.11 1zcvA1 SER 31 H 0.05 0.05 0.21 -0.55 8.46 8.23 1zcvA1 SER 31 HA -0.01 0.20 0.73 -0.75 4.49 4.65 1zcvA1 SER 31 HB2 -0.03 -0.01 0.16 -0.04 3.95 4.03 1zcvA1 SER 31 HB3 -0.00 0.03 0.09 -0.04 3.93 4.00 1zcvA1 ARG 32 H 0.05 -0.10 -0.16 -0.55 8.46 7.70 1zcvA1 ARG 32 HA -0.14 0.37 0.89 -0.75 4.34 4.70 1zcvA1 ARG 32 HB2 0.06 -0.16 0.02 -0.04 1.90 1.78 1zcvA1 ARG 32 HB3 -0.20 0.09 0.00 -0.04 1.80 1.65 1zcvA1 ARG 32 HG2 -1.82 -0.07 -0.15 -0.04 1.67 -0.41 1zcvA1 ARG 32 HG3 -0.62 0.19 -0.04 -0.04 1.67 1.16 1zcvA1 ARG 32 HD2 -0.24 -0.06 -0.33 -0.04 3.22 2.55 1zcvA1 ARG 32 HD3 -0.27 -0.13 -0.01 -0.04 3.22 2.77 1zcvA1 ARG 33 H -0.12 0.59 0.39 -0.55 8.46 8.76 1zcvA1 ARG 33 HA 0.01 0.09 0.58 -0.75 4.34 4.27 1zcvA1 ARG 33 HB2 -0.13 -0.03 0.02 -0.04 1.90 1.73 1zcvA1 ARG 33 HB3 0.07 -0.08 0.07 -0.04 1.80 1.82 1zcvA1 ARG 33 HG2 -0.01 0.24 0.23 -0.04 1.67 2.09 1zcvA1 ARG 33 HG3 0.15 0.12 0.09 -0.04 1.67 1.99 1zcvA1 ARG 33 HD2 0.02 0.00 -0.00 -0.04 3.22 3.20 1zcvA1 ARG 33 HD3 0.03 -0.04 0.02 -0.04 3.22 3.18 1zcvA1 LEU 34 H 0.05 0.16 0.25 -0.55 8.37 8.28 1zcvA1 LEU 34 HA 0.14 0.21 1.02 -0.75 4.35 4.96 1zcvA1 LEU 34 HB2 -0.07 -0.11 0.27 -0.04 1.64 1.69 1zcvA1 LEU 34 HB3 -0.14 0.00 0.05 -0.04 1.64 1.51 1zcvA1 LEU 34 HG -0.05 0.07 -0.11 -0.04 1.64 1.51 1zcvA1 LEU 34 HD13 -0.31 0.03 0.03 -0.04 0.93 0.63 1zcvA1 LEU 34 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 1zcvA1 ALA 35 H 0.17 0.79 0.38 -0.55 8.40 9.19 1zcvA1 ALA 35 HA 0.19 0.28 1.06 -0.75 4.34 5.11 1zcvA1 ALA 35 HB3 0.14 -0.01 -0.05 -0.04 1.41 1.45 1zcvA1 VAL 36 H -0.09 0.60 0.31 -0.55 8.24 8.52 1zcvA1 VAL 36 HA -0.24 0.12 0.93 -0.75 4.13 4.18 1zcvA1 VAL 36 HB -1.67 0.04 -0.16 -0.04 2.12 0.29 1zcvA1 VAL 36 HG13 -0.53 0.02 -0.02 -0.04 0.97 0.40 1zcvA1 VAL 36 HG23 -0.37 -0.02 -0.28 -0.04 0.95 0.24 1zcvA1 LEU 37 H -0.06 0.67 0.34 -0.55 8.37 8.76 1zcvA1 LEU 37 HA -0.02 0.23 0.83 -0.75 4.35 4.63 1zcvA1 LEU 37 HB2 0.07 -0.08 0.22 -0.04 1.64 1.80 1zcvA1 LEU 37 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.61 1zcvA1 LEU 37 HG 0.10 0.02 -0.05 -0.04 1.64 1.67 1zcvA1 LEU 37 HD13 0.22 0.00 -0.16 -0.04 0.93 0.95 1zcvA1 LEU 37 HD23 0.08 0.01 -0.14 -0.04 0.89 0.80 1zcvA1 THR 38 H -0.04 0.88 0.44 -0.55 8.28 9.01 1zcvA1 THR 38 HA -0.05 0.27 1.06 -0.75 4.39 4.92 1zcvA1 THR 38 HB -0.06 -0.02 0.05 -0.04 4.32 4.26 1zcvA1 THR 38 HG23 -0.11 0.02 -0.31 -0.04 1.22 0.78 1zcvA1 THR 39 H -0.04 0.21 0.28 -0.55 8.28 8.19 1zcvA1 THR 39 HA -0.04 0.47 1.05 -0.75 4.39 5.11 1zcvA1 THR 39 HB -0.02 -0.02 0.27 -0.04 4.32 4.50 1zcvA1 THR 39 HG23 -0.03 0.03 0.03 -0.04 1.22 1.21 1zcvA1 PRO 40 HA -0.02 0.17 0.44 -0.51 4.44 4.51 1zcvA1 PRO 40 HB2 -0.01 0.00 0.01 -0.04 2.28 2.24 1zcvA1 PRO 40 HB3 -0.02 0.07 0.08 -0.04 2.02 2.12 1zcvA1 PRO 40 HG2 -0.02 -0.01 0.06 -0.04 2.03 2.02 1zcvA1 PRO 40 HG3 -0.02 0.08 -0.00 -0.04 2.03 2.04 1zcvA1 PRO 40 HD2 -0.02 0.02 0.28 -0.04 3.68 3.92 1zcvA1 PRO 40 HD3 -0.03 0.38 0.29 -0.04 3.65 4.24 1zcvA1 GLN 41 H -0.02 0.04 -0.33 -0.55 8.47 7.62 1zcvA1 GLN 41 HA -0.01 0.14 0.46 -0.75 4.36 4.20 1zcvA1 GLN 41 HB2 -0.00 0.02 0.06 -0.04 2.15 2.18 1zcvA1 GLN 41 HB3 -0.00 0.00 0.12 -0.04 2.02 2.10 1zcvA1 GLN 41 HG2 -0.01 -0.02 0.07 -0.04 2.40 2.40 1zcvA1 GLN 41 HG3 -0.00 0.02 0.08 -0.04 2.39 2.45 1zcvA1 GLN 41 HE21 -0.00 0.02 -0.06 -0.04 6.97 6.89 1zcvA1 GLN 41 HE22 -0.00 0.06 -0.05 -0.04 7.69 7.65 1zcvA1 VAL 42 H -0.02 0.36 -0.51 -0.55 8.24 7.52 1zcvA1 VAL 42 HA -0.03 -0.13 0.43 -0.75 4.13 3.65 1zcvA1 VAL 42 HB -0.04 0.19 0.02 -0.04 2.12 2.25 1zcvA1 VAL 42 HG13 -0.05 0.02 -0.21 -0.04 0.97 0.69 1zcvA1 VAL 42 HG23 -0.03 -0.03 -0.24 -0.04 0.95 0.61 1zcvA1 SER 43 H -0.03 0.00 0.12 -0.55 8.46 8.00 1zcvA1 SER 43 HA -0.03 0.21 0.40 -0.75 4.49 4.31 1zcvA1 SER 43 HB2 -0.03 0.02 0.14 -0.04 3.95 4.03 1zcvA1 SER 43 HB3 -0.02 0.10 0.15 -0.04 3.93 4.11 1zcvA1 ASP 44 H -0.05 0.20 0.17 -0.55 8.40 8.17 1zcvA1 ASP 44 HA -0.08 0.14 0.35 -0.75 4.63 4.28 1zcvA1 ASP 44 HB2 -0.06 -0.02 0.12 -0.04 2.71 2.72 1zcvA1 ASP 44 HB3 -0.08 0.08 0.03 -0.04 2.70 2.69 1zcvA1 THR 45 H -0.09 0.06 -0.16 -0.55 8.28 7.54 1zcvA1 THR 45 HA -0.34 0.18 0.45 -0.75 4.39 3.92 1zcvA1 THR 45 HB -0.06 -0.08 0.04 -0.04 4.32 4.18 1zcvA1 THR 45 HG23 -0.03 0.03 -0.07 -0.04 1.22 1.11 1zcvA1 MET 46 H -0.08 0.05 -0.25 -0.55 8.47 7.64 1zcvA1 MET 46 HA -0.06 0.13 0.45 -0.75 4.52 4.29 1zcvA1 MET 46 HB2 -0.05 0.03 0.07 -0.04 2.15 2.15 1zcvA1 MET 46 HB3 -0.05 0.01 -0.03 -0.04 2.03 1.92 1zcvA1 MET 46 HG2 -0.03 -0.04 0.03 -0.04 2.63 2.55 1zcvA1 MET 46 HG3 -0.04 -0.10 0.09 -0.04 2.56 2.47 1zcvA1 MET 46 HE3 0.01 0.03 0.01 -0.04 2.10 2.11 1zcvA1 ARG 47 H -0.10 0.54 -0.22 -0.55 8.46 8.13 1zcvA1 ARG 47 HA -0.07 0.00 0.27 -0.75 4.34 3.80 1zcvA1 ARG 47 HB2 -0.07 0.11 -0.08 -0.04 1.90 1.81 1zcvA1 ARG 47 HB3 -0.09 0.10 0.01 -0.04 1.80 1.78 1zcvA1 ARG 47 HG2 -0.05 0.02 -0.12 -0.04 1.67 1.47 1zcvA1 ARG 47 HG3 -0.05 -0.05 -0.08 -0.04 1.67 1.44 1zcvA1 ARG 47 HD2 -0.05 -0.00 -0.10 -0.04 3.22 3.02 1zcvA1 ARG 47 HD3 -0.04 0.01 -0.10 -0.04 3.22 3.05 1zcvA1 LYS 48 H -0.25 0.43 -0.29 -0.55 8.42 7.76 1zcvA1 LYS 48 HA -0.13 0.06 0.41 -0.75 4.32 3.90 1zcvA1 LYS 48 HB2 -0.92 0.05 0.13 -0.04 1.87 1.09 1zcvA1 LYS 48 HB3 -0.70 0.01 0.01 -0.04 1.79 1.06 1zcvA1 LYS 48 HG2 -0.14 -0.03 0.01 -0.04 1.46 1.25 1zcvA1 LYS 48 HG3 -0.22 0.22 0.09 -0.04 1.46 1.50 1zcvA1 LYS 48 HD2 -0.29 -0.05 -0.07 -0.04 1.69 1.25 1zcvA1 LYS 48 HD3 -0.15 0.02 -0.02 -0.04 1.68 1.49 1zcvA1 LYS 48 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.89 1zcvA1 LYS 48 HE3 -0.08 -0.06 -0.04 -0.04 2.99 2.77 1zcvA1 ALA 49 H -0.20 0.30 -0.35 -0.55 8.40 7.60 1zcvA1 ALA 49 HA 0.25 0.10 0.46 -0.75 4.34 4.40 1zcvA1 ALA 49 HB3 0.07 0.02 0.08 -0.04 1.41 1.55 1zcvA1 LEU 50 H -0.00 0.48 -0.17 -0.55 8.37 8.13 1zcvA1 LEU 50 HA 0.21 -0.02 0.36 -0.75 4.35 4.15 1zcvA1 LEU 50 HB2 -0.02 0.16 0.10 -0.04 1.64 1.84 1zcvA1 LEU 50 HB3 -0.04 -0.04 -0.06 -0.04 1.64 1.46 1zcvA1 LEU 50 HG -0.01 0.19 -0.01 -0.04 1.64 1.77 1zcvA1 LEU 50 HD13 -0.10 -0.05 -0.14 -0.04 0.93 0.60 1zcvA1 LEU 50 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.76 1zcvA1 GLU 51 H 0.03 0.33 -0.39 -0.55 8.60 8.02 1zcvA1 GLU 51 HA 0.08 0.03 0.29 -0.75 4.29 3.92 1zcvA1 GLU 51 HB2 0.03 0.11 0.08 -0.04 2.09 2.27 1zcvA1 GLU 51 HB3 0.04 -0.01 0.01 -0.04 1.99 1.99 1zcvA1 GLU 51 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.26 1zcvA1 GLU 51 HG3 -0.00 0.09 -0.01 -0.04 2.34 2.37 1zcvA1 ILE 52 H 0.10 0.22 -0.56 -0.55 8.25 7.46 1zcvA1 ILE 52 HA 0.05 0.11 0.66 -0.75 4.18 4.25 1zcvA1 ILE 52 HB 0.10 0.08 0.15 -0.04 1.89 2.18 1zcvA1 ILE 52 HG12 0.09 -0.03 -0.03 -0.04 1.49 1.48 1zcvA1 ILE 52 HG13 0.18 0.16 0.01 -0.04 1.21 1.52 1zcvA1 ILE 52 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.79 1zcvA1 ILE 52 HD13 0.17 -0.04 -0.00 -0.04 0.88 0.97 1zcvA1 VAL 53 H 0.08 0.29 0.03 -0.55 8.24 8.09 1zcvA1 VAL 53 HA -0.09 0.06 0.42 -0.75 4.13 3.76 1zcvA1 VAL 53 HB 0.08 -0.04 0.10 -0.04 2.12 2.22 1zcvA1 VAL 53 HG13 -0.46 -0.00 -0.17 -0.04 0.97 0.29 1zcvA1 VAL 53 HG23 -0.03 0.01 0.02 -0.04 0.95 0.91 1zcvA1 PHE 54 H 0.28 0.55 -0.06 -0.55 8.34 8.56 1zcvA1 PHE 54 HA -0.00 0.08 0.70 -0.75 4.62 4.64 1zcvA1 PHE 54 HB2 0.00 0.12 -0.08 -0.04 3.15 3.15 1zcvA1 PHE 54 HB3 0.01 0.01 -0.10 -0.04 3.06 2.94 1zcvA1 PHE 54 HD2 -0.01 0.02 -0.32 -0.04 7.28 6.93 1zcvA1 PHE 54 HE2 -0.03 -0.01 -0.22 -0.04 7.38 7.08 1zcvA1 PHE 54 HZ -0.03 0.03 -0.04 -0.04 7.32 7.24 1zcvA1 ASP 55 H 0.13 0.28 0.34 -0.55 8.40 8.60 1zcvA1 ASP 55 HA 0.06 0.15 0.56 -0.75 4.63 4.65 1zcvA1 ASP 55 HB2 0.10 -0.02 0.20 -0.04 2.71 2.95 1zcvA1 ASP 55 HB3 0.07 -0.02 0.11 -0.04 2.70 2.82 1zcvA1 GLU 56 H 0.19 0.33 0.09 -0.55 8.60 8.66 1zcvA1 GLU 56 HA 0.08 0.15 0.69 -0.75 4.29 4.46 1zcvA1 GLU 56 HB2 0.13 0.08 -0.23 -0.04 2.09 2.03 1zcvA1 GLU 56 HB3 0.17 -0.09 0.01 -0.04 1.99 2.05 1zcvA1 GLU 56 HG2 0.06 -0.07 -0.31 -0.04 2.34 1.98 1zcvA1 GLU 56 HG3 0.05 0.05 0.01 -0.04 2.34 2.40 1zcvA1 VAL 57 H 0.03 0.26 0.05 -0.55 8.24 8.04 1zcvA1 VAL 57 HA -0.05 0.21 0.93 -0.75 4.13 4.46 1zcvA1 VAL 57 HB -0.00 -0.01 0.08 -0.04 2.12 2.15 1zcvA1 VAL 57 HG13 -0.06 -0.02 -0.19 -0.04 0.97 0.66 1zcvA1 VAL 57 HG23 0.01 0.02 -0.34 -0.04 0.95 0.60 1zcvA1 ILE 58 H -0.03 0.67 0.24 -0.55 8.25 8.58 1zcvA1 ILE 58 HA -0.00 0.16 0.95 -0.75 4.18 4.53 1zcvA1 ILE 58 HB 0.02 -0.04 0.05 -0.04 1.89 1.88 1zcvA1 ILE 58 HG12 0.04 0.01 -0.11 -0.04 1.49 1.39 1zcvA1 ILE 58 HG13 0.03 0.05 -0.24 -0.04 1.21 1.00 1zcvA1 ILE 58 HG23 0.02 0.01 -0.16 -0.04 0.93 0.76 1zcvA1 ILE 58 HD13 0.08 0.00 -0.25 -0.04 0.88 0.68 1zcvA1 THR 59 H -0.02 0.18 0.14 -0.55 8.28 8.03 1zcvA1 THR 59 HA -0.04 0.28 0.80 -0.75 4.39 4.68 1zcvA1 THR 59 HB -0.02 -0.03 0.08 -0.04 4.32 4.31 1zcvA1 THR 59 HG23 -0.03 -0.02 -0.21 -0.04 1.22 0.92 1zcvA1 VAL 60 H -0.06 0.89 0.45 -0.55 8.24 8.97 1zcvA1 VAL 60 HA -0.10 0.13 0.82 -0.75 4.13 4.23 1zcvA1 VAL 60 HB -0.14 -0.01 0.03 -0.04 2.12 1.96 1zcvA1 VAL 60 HG13 -0.58 -0.03 -0.10 -0.04 0.97 0.22 1zcvA1 VAL 60 HG23 -0.09 0.04 -0.22 -0.04 0.95 0.64 1zcvA1 ASP 61 H -0.07 0.24 -0.00 -0.55 8.40 8.02 1zcvA1 ASP 61 HA -0.03 0.13 0.89 -0.75 4.63 4.87 1zcvA1 ASP 61 HB2 -0.03 0.10 -0.10 -0.04 2.71 2.64 1zcvA1 ASP 61 HB3 -0.02 0.03 0.17 -0.04 2.70 2.83 1zcvA1 ILE 62 H -0.02 0.23 0.00 -0.55 8.25 7.92 1zcvA1 ILE 62 HA 0.09 0.08 0.46 -0.75 4.18 4.06 1zcvA1 ILE 62 HB 0.11 0.04 -0.07 -0.04 1.89 1.92 1zcvA1 ILE 62 HG12 0.01 -0.05 -0.00 -0.04 1.49 1.41 1zcvA1 ILE 62 HG13 0.05 0.06 -0.28 -0.04 1.21 1.01 1zcvA1 ILE 62 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.78 1zcvA1 ILE 62 HD13 0.03 0.00 -0.06 -0.04 0.88 0.82 1zcvA1 LEU 63 H 0.04 -0.01 -0.37 -0.55 8.37 7.49 1zcvA1 LEU 63 HA 0.20 0.16 0.45 -0.75 4.35 4.40 1zcvA1 LEU 63 HB2 0.03 -0.02 -0.03 -0.04 1.64 1.57 1zcvA1 LEU 63 HB3 0.06 0.06 0.06 -0.04 1.64 1.78 1zcvA1 LEU 63 HG 0.03 -0.11 0.00 -0.04 1.64 1.52 1zcvA1 LEU 63 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 1zcvA1 LEU 63 HD23 0.04 0.02 -0.05 -0.04 0.89 0.86 1zcvA1 ASP 64 H 0.01 0.25 -0.41 -0.55 8.40 7.70 1zcvA1 ASP 64 HA -0.13 0.12 0.65 -0.75 4.63 4.51 1zcvA1 ASP 64 HB2 -0.04 -0.01 0.07 -0.04 2.71 2.69 1zcvA1 ASP 64 HB3 -0.04 0.10 0.14 -0.04 2.70 2.86 1zcvA1 SER 65 H -0.28 0.18 0.15 -0.55 8.46 7.97 1zcvA1 SER 65 HA -0.76 0.11 0.32 -0.75 4.49 3.41 1zcvA1 SER 65 HB2 -0.12 -0.02 0.05 -0.04 3.95 3.81 1zcvA1 SER 65 HB3 -0.09 0.04 0.06 -0.04 3.93 3.89 1zcvA1 GLY 66 H -0.09 -0.01 -0.39 -0.55 8.43 7.40 1zcvA1 GLY 66 HA2 -0.01 0.14 0.48 -0.51 4.01 4.11 1zcvA1 GLY 66 HA3 -0.02 -0.01 0.24 -0.51 4.01 3.72 1zcvA1 ASP 67 H -0.00 0.45 -0.33 -0.55 8.40 7.97 1zcvA1 ASP 67 HA 0.10 0.11 0.69 -0.75 4.63 4.77 1zcvA1 ASP 67 HB2 0.06 0.13 0.08 -0.04 2.71 2.94 1zcvA1 ASP 67 HB3 0.14 0.08 0.15 -0.04 2.70 3.02 1zcvA1 SER 68 H 0.16 0.18 0.15 -0.55 8.46 8.40 1zcvA1 SER 68 HA 0.10 0.15 0.34 -0.75 4.49 4.33 1zcvA1 SER 68 HB2 0.16 0.04 0.06 -0.04 3.95 4.16 1zcvA1 SER 68 HB3 0.12 0.06 0.11 -0.04 3.93 4.18 1zcvA1 ALA 69 H 0.24 0.03 -0.33 -0.55 8.40 7.79 1zcvA1 ALA 69 HA 0.05 0.20 0.71 -0.75 4.34 4.54 1zcvA1 ALA 69 HB3 0.20 0.01 -0.03 -0.04 1.41 1.55 1zcvA1 HIS 70 H 0.20 0.35 -0.29 -0.55 8.41 8.13 1zcvA1 HIS 70 HA 0.03 0.11 0.33 -0.75 4.63 4.36 1zcvA1 HIS 70 HB2 0.04 0.11 0.11 -0.04 3.26 3.48 1zcvA1 HIS 70 HB3 0.03 0.09 0.08 -0.04 3.20 3.36 1zcvA1 HIS 70 HD2 0.01 0.01 -0.16 -0.04 6.97 6.78 1zcvA1 HIS 70 HE1 0.01 0.04 -0.08 -0.04 7.75 7.68 1zcvA1 LEU 71 H 0.09 0.23 -0.22 -0.55 8.37 7.93 1zcvA1 LEU 71 HA -0.06 0.06 0.39 -0.75 4.35 3.98 1zcvA1 LEU 71 HB2 0.05 0.05 0.06 -0.04 1.64 1.76 1zcvA1 LEU 71 HB3 0.00 0.05 -0.09 -0.04 1.64 1.56 1zcvA1 LEU 71 HG 0.01 0.01 0.01 -0.04 1.64 1.62 1zcvA1 LEU 71 HD13 0.07 0.01 -0.00 -0.04 0.93 0.96 1zcvA1 LEU 71 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 1zcvA1 THR 72 H -0.02 0.19 -0.33 -0.55 8.28 7.56 1zcvA1 THR 72 HA -0.06 0.09 0.41 -0.75 4.39 4.08 1zcvA1 THR 72 HB -0.05 0.09 0.06 -0.04 4.32 4.38 1zcvA1 THR 72 HG23 -0.08 -0.00 -0.13 -0.04 1.22 0.97 1zcvA1 LEU 73 H -0.08 0.41 -0.29 -0.55 8.37 7.87 1zcvA1 LEU 73 HA -0.06 0.05 0.17 -0.75 4.35 3.76 1zcvA1 LEU 73 HB2 -0.03 -0.08 -0.06 -0.04 1.64 1.42 1zcvA1 LEU 73 HB3 -0.18 0.29 0.09 -0.04 1.64 1.80 1zcvA1 LEU 73 HG -0.08 0.04 -0.30 -0.04 1.64 1.25 1zcvA1 LEU 73 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1zcvA1 LEU 73 HD23 -0.01 -0.02 -0.16 -0.04 0.89 0.66 1zcvA1 MET 74 H -0.20 0.41 -0.21 -0.55 8.47 7.92 1zcvA1 MET 74 HA -0.11 -0.01 0.37 -0.75 4.52 4.01 1zcvA1 MET 74 HB2 -0.11 0.14 0.12 -0.04 2.15 2.26 1zcvA1 MET 74 HB3 -0.08 -0.04 0.02 -0.04 2.03 1.90 1zcvA1 MET 74 HG2 -0.52 0.21 0.01 -0.04 2.63 2.29 1zcvA1 MET 74 HG3 -0.15 -0.06 -0.02 -0.04 2.56 2.29 1zcvA1 MET 74 HE3 -0.25 0.02 -0.12 -0.04 2.10 1.70 1zcvA1 LYS 75 H -0.07 0.27 -0.36 -0.55 8.42 7.71 1zcvA1 LYS 75 HA -0.04 0.01 0.42 -0.75 4.32 3.95 1zcvA1 LYS 75 HB2 -0.05 -0.03 0.10 -0.04 1.87 1.85 1zcvA1 LYS 75 HB3 -0.06 0.10 0.14 -0.04 1.79 1.93 1zcvA1 LYS 75 HG2 -0.05 0.04 -0.12 -0.04 1.46 1.29 1zcvA1 LYS 75 HG3 -0.04 -0.07 0.06 -0.04 1.46 1.37 1zcvA1 LYS 75 HD2 -0.05 -0.09 -0.00 -0.04 1.69 1.51 1zcvA1 LYS 75 HD3 -0.06 -0.01 0.03 -0.04 1.68 1.60 1zcvA1 LYS 75 HE2 -0.06 0.14 0.03 -0.04 2.99 3.06 1zcvA1 LYS 75 HE3 -0.04 -0.09 0.00 -0.04 2.99 2.81 1zcvA1 ARG 76 H -0.06 0.51 -0.22 -0.55 8.46 8.14 1zcvA1 ARG 76 HA -0.04 0.15 0.81 -0.75 4.34 4.51 1zcvA1 ARG 76 HB2 -0.06 -0.01 0.14 -0.04 1.90 1.93 1zcvA1 ARG 76 HB3 -0.05 -0.16 0.10 -0.04 1.80 1.65 1zcvA1 ARG 76 HG2 -0.05 0.10 -0.15 -0.04 1.67 1.53 1zcvA1 ARG 76 HG3 -0.06 -0.01 -0.28 -0.04 1.67 1.28 1zcvA1 ARG 76 HD2 -0.07 0.02 0.02 -0.04 3.22 3.15 1zcvA1 ARG 76 HD3 -0.06 -0.16 -0.01 -0.04 3.22 2.95 1zcvA1 PRO 77 HA -0.04 0.05 0.45 -0.51 4.44 4.39 1zcvA1 PRO 77 HB2 -0.02 -0.07 0.01 -0.04 2.28 2.16 1zcvA1 PRO 77 HB3 -0.04 0.10 0.09 -0.04 2.02 2.13 1zcvA1 PRO 77 HG2 -0.03 -0.08 0.04 -0.04 2.03 1.92 1zcvA1 PRO 77 HG3 -0.03 0.06 0.04 -0.04 2.03 2.06 1zcvA1 PRO 77 HD2 -0.04 0.14 0.03 -0.04 3.68 3.78 1zcvA1 PRO 77 HD3 -0.04 0.42 -0.25 -0.04 3.65 3.74 1zcvA1 GLU 78 H -0.03 0.20 -0.30 -0.55 8.60 7.92 1zcvA1 GLU 78 HA -0.02 0.09 0.56 -0.75 4.29 4.16 1zcvA1 GLU 78 HB2 -0.02 -0.00 0.16 -0.04 2.09 2.18 1zcvA1 GLU 78 HB3 -0.02 0.03 0.09 -0.04 1.99 2.04 1zcvA1 GLU 78 HG2 -0.04 0.02 -0.31 -0.04 2.34 1.97 1zcvA1 GLU 78 HG3 -0.03 0.01 0.01 -0.04 2.34 2.28 1zcvA1 LEU 79 H -0.04 0.54 -0.37 -0.55 8.37 7.95 1zcvA1 LEU 79 HA -0.04 0.14 0.73 -0.75 4.35 4.42 1zcvA1 LEU 79 HB2 -0.05 0.34 0.06 -0.04 1.64 1.95 1zcvA1 LEU 79 HB3 -0.05 -0.17 0.09 -0.04 1.64 1.47 1zcvA1 LEU 79 HG -0.05 0.00 -0.10 -0.04 1.64 1.45 1zcvA1 LEU 79 HD13 -0.07 0.00 -0.04 -0.04 0.93 0.78 1zcvA1 LEU 79 HD23 -0.07 0.00 -0.19 -0.04 0.89 0.60 1zcvA1 GLY 80 H -0.02 0.39 -0.41 -0.55 8.43 7.84 1zcvA1 GLY 80 HA2 -0.00 0.07 0.26 -0.51 4.01 3.82 1zcvA1 GLY 80 HA3 -0.01 0.12 0.27 -0.51 4.01 3.88 1zcvA1 VAL 81 H -0.01 0.22 -0.12 -0.55 8.24 7.78 1zcvA1 VAL 81 HA -0.01 0.06 0.40 -0.75 4.13 3.82 1zcvA1 VAL 81 HB -0.02 0.04 0.07 -0.04 2.12 2.17 1zcvA1 VAL 81 HG13 -0.03 -0.00 -0.10 -0.04 0.97 0.79 1zcvA1 VAL 81 HG23 -0.04 0.01 0.02 -0.04 0.95 0.91 1zcvA1 THR 82 H -0.02 0.16 -0.32 -0.55 8.28 7.55 1zcvA1 THR 82 HA -0.01 -0.02 0.32 -0.75 4.39 3.93 1zcvA1 THR 82 HB -0.04 0.21 0.03 -0.04 4.32 4.48 1zcvA1 THR 82 HG23 -0.07 0.01 -0.23 -0.04 1.22 0.90 1zcvA1 LEU 83 H 0.01 0.72 -0.13 -0.55 8.37 8.42 1zcvA1 LEU 83 HA 0.04 0.03 0.31 -0.75 4.35 3.98 1zcvA1 LEU 83 HB2 0.05 0.07 0.00 -0.04 1.64 1.72 1zcvA1 LEU 83 HB3 0.10 -0.08 -0.05 -0.04 1.64 1.56 1zcvA1 LEU 83 HG -0.02 0.19 -0.04 -0.04 1.64 1.73 1zcvA1 LEU 83 HD13 -0.02 0.03 -0.25 -0.04 0.93 0.65 1zcvA1 LEU 83 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 1zcvA1 THR 84 H 0.06 0.45 -0.29 -0.55 8.28 7.95 1zcvA1 THR 84 HA 0.06 -0.01 0.38 -0.75 4.39 4.06 1zcvA1 THR 84 HB 0.03 0.09 0.11 -0.04 4.32 4.51 1zcvA1 THR 84 HG23 -0.03 -0.02 -0.16 -0.04 1.22 0.97 1zcvA1 LYS 85 H 0.07 0.55 -0.14 -0.55 8.42 8.34 1zcvA1 LYS 85 HA 0.09 0.02 0.27 -0.75 4.32 3.95 1zcvA1 LYS 85 HB2 0.01 -0.05 0.05 -0.04 1.87 1.85 1zcvA1 LYS 85 HB3 -0.00 0.12 0.13 -0.04 1.79 2.00 1zcvA1 LYS 85 HG2 -0.19 0.03 -0.25 -0.04 1.46 1.00 1zcvA1 LYS 85 HG3 -0.62 -0.00 -0.05 -0.04 1.46 0.74 1zcvA1 LYS 85 HD2 -0.04 -0.05 -0.07 -0.04 1.69 1.49 1zcvA1 LYS 85 HD3 -0.05 -0.11 -0.06 -0.04 1.68 1.42 1zcvA1 LYS 85 HE2 -0.04 0.00 -0.12 -0.04 2.99 2.79 1zcvA1 LYS 85 HE3 -1.13 0.03 -0.12 -0.04 2.99 1.73 1zcvA1 LEU 86 H 0.14 0.48 -0.29 -0.55 8.37 8.16 1zcvA1 LEU 86 HA 0.33 0.02 0.31 -0.75 4.35 4.26 1zcvA1 LEU 86 HB2 0.12 0.17 0.04 -0.04 1.64 1.93 1zcvA1 LEU 86 HB3 0.06 -0.05 0.00 -0.04 1.64 1.60 1zcvA1 LEU 86 HG -0.01 0.20 -0.07 -0.04 1.64 1.72 1zcvA1 LEU 86 HD13 -0.20 -0.02 -0.17 -0.04 0.93 0.51 1zcvA1 LEU 86 HD23 -0.09 -0.02 -0.07 -0.04 0.89 0.67 1zcvA1 HIS 87 H 0.42 0.47 -0.61 -0.55 8.41 8.14 1zcvA1 HIS 87 HA 0.07 -0.01 0.38 -0.75 4.63 4.32 1zcvA1 HIS 87 HB2 0.09 0.33 0.06 -0.04 3.26 3.71 1zcvA1 HIS 87 HB3 0.03 -0.05 0.02 -0.04 3.20 3.16 1zcvA1 HIS 87 HD2 -0.05 0.03 0.01 -0.04 6.97 6.91 1zcvA1 HIS 87 HE1 0.16 -0.09 -0.11 -0.04 7.75 7.66 1zcvA1 CYS 88 H 0.20 0.56 -0.53 -0.55 8.50 8.19 1zcvA1 CYS 88 HA 0.18 0.05 0.39 -0.75 4.58 4.45 1zcvA1 CYS 88 HB2 0.07 -0.02 -0.04 -0.04 2.97 2.94 1zcvA1 CYS 88 HB3 0.16 0.03 0.02 -0.04 2.97 3.15 1zcvA1 TRP 89 H 0.45 0.50 -0.29 -0.55 7.97 8.08 1zcvA1 TRP 89 HA 0.37 0.11 0.37 -0.75 4.62 4.72 1zcvA1 TRP 89 HB2 0.18 0.22 0.10 -0.04 3.23 3.69 1zcvA1 TRP 89 HB3 0.19 -0.02 0.05 -0.04 3.23 3.41 1zcvA1 TRP 89 HD1 0.26 0.02 0.08 -0.04 7.22 7.53 1zcvA1 TRP 89 HE1 0.36 -0.01 -0.04 -0.04 10.20 10.47 1zcvA1 TRP 89 HE3 -0.05 0.10 0.01 -0.04 7.59 7.61 1zcvA1 TRP 89 HZ2 0.04 0.02 -0.07 -0.04 7.44 7.39 1zcvA1 TRP 89 HZ3 -0.16 -0.03 -0.12 -0.04 7.13 6.78 1zcvA1 TRP 89 HH2 -0.42 0.01 -0.11 -0.04 7.19 6.63 1zcvA1 SER 90 H 0.12 0.42 -0.57 -0.55 8.46 7.88 1zcvA1 SER 90 HA -0.00 0.03 0.46 -0.75 4.49 4.23 1zcvA1 SER 90 HB2 -0.05 0.24 0.06 -0.04 3.95 4.15 1zcvA1 SER 90 HB3 -0.13 -0.05 0.11 -0.04 3.93 3.82 1zcvA1 LEU 91 H 0.16 0.36 -0.52 -0.55 8.37 7.82 1zcvA1 LEU 91 HA 0.03 0.07 0.51 -0.75 4.35 4.21 1zcvA1 LEU 91 HB2 0.25 0.14 0.12 -0.04 1.64 2.10 1zcvA1 LEU 91 HB3 0.21 -0.04 0.07 -0.04 1.64 1.84 1zcvA1 LEU 91 HG 0.17 0.08 0.00 -0.04 1.64 1.84 1zcvA1 LEU 91 HD13 0.23 -0.00 -0.08 -0.04 0.93 1.04 1zcvA1 LEU 91 HD23 0.09 -0.01 -0.16 -0.04 0.89 0.77 1zcvA1 THR 92 H 0.02 0.49 -0.26 -0.55 8.28 7.98 1zcvA1 THR 92 HA 0.04 0.23 0.20 -0.75 4.39 4.11 1zcvA1 THR 92 HB 0.02 0.03 0.07 -0.04 4.32 4.40 1zcvA1 THR 92 HG23 0.07 0.00 -0.15 -0.04 1.22 1.11 1zcvA1 GLN 93 H -0.17 0.01 -0.65 -0.55 8.47 7.12 1zcvA1 GLN 93 HA -0.14 0.06 0.49 -0.75 4.36 4.02 1zcvA1 GLN 93 HB2 -0.32 0.03 0.05 -0.04 2.15 1.87 1zcvA1 GLN 93 HB3 -0.21 -0.06 0.02 -0.04 2.02 1.72 1zcvA1 GLN 93 HG2 -1.36 0.12 -0.24 -0.04 2.40 0.89 1zcvA1 GLN 93 HG3 -0.72 0.01 -0.12 -0.04 2.39 1.52 1zcvA1 GLN 93 HE21 -0.05 -0.04 -0.08 -0.04 6.97 6.76 1zcvA1 GLN 93 HE22 -0.17 0.04 -0.10 -0.04 7.69 7.41 1zcvA1 TYR 94 H -0.10 0.43 -0.17 -0.55 8.29 7.89 1zcvA1 TYR 94 HA -0.04 0.21 0.93 -0.75 4.56 4.91 1zcvA1 TYR 94 HB2 -0.06 0.02 -0.03 -0.04 3.06 2.94 1zcvA1 TYR 94 HB3 -0.08 0.04 -0.05 -0.04 2.98 2.85 1zcvA1 TYR 94 HD2 -0.02 0.04 -0.22 -0.04 7.15 6.90 1zcvA1 TYR 94 HE2 0.01 0.03 -0.15 -0.04 6.85 6.70 1zcvA1 SER 95 H 0.07 0.62 0.34 -0.55 8.46 8.95 1zcvA1 SER 95 HA 0.03 0.12 0.67 -0.75 4.49 4.56 1zcvA1 SER 95 HB2 0.02 -0.05 0.08 -0.04 3.95 3.97 1zcvA1 SER 95 HB3 0.02 -0.03 0.08 -0.04 3.93 3.96 1zcvA1 LYS 96 H -0.01 0.29 0.17 -0.55 8.42 8.32 1zcvA1 LYS 96 HA -0.15 0.18 0.78 -0.75 4.32 4.38 1zcvA1 LYS 96 HB2 -0.00 0.05 -0.11 -0.04 1.87 1.77 1zcvA1 LYS 96 HB3 0.05 -0.08 0.04 -0.04 1.79 1.76 1zcvA1 LYS 96 HG2 -0.06 -0.03 -0.17 -0.04 1.46 1.16 1zcvA1 LYS 96 HG3 -0.08 0.00 0.02 -0.04 1.46 1.36 1zcvA1 LYS 96 HD2 0.14 -0.05 0.01 -0.04 1.69 1.75 1zcvA1 LYS 96 HD3 -0.04 0.08 -0.06 -0.04 1.68 1.62 1zcvA1 LYS 96 HE2 0.00 -0.13 0.00 -0.04 2.99 2.82 1zcvA1 LYS 96 HE3 0.02 -0.12 -0.03 -0.04 2.99 2.82 1zcvA1 CYS 97 H -0.55 0.67 0.35 -0.55 8.50 8.42 1zcvA1 CYS 97 HA -0.12 0.22 1.04 -0.75 4.58 4.97 1zcvA1 CYS 97 HB2 -1.17 -0.09 -0.10 -0.04 2.97 1.57 1zcvA1 CYS 97 HB3 -0.26 0.03 -0.03 -0.04 2.97 2.67 1zcvA1 VAL 98 H -0.33 0.58 0.37 -0.55 8.24 8.31 1zcvA1 VAL 98 HA -0.30 0.27 1.05 -0.75 4.13 4.40 1zcvA1 VAL 98 HB -0.70 -0.06 0.19 -0.04 2.12 1.50 1zcvA1 VAL 98 HG13 -0.08 -0.00 -0.18 -0.04 0.97 0.67 1zcvA1 VAL 98 HG23 -1.05 0.00 -0.16 -0.04 0.95 -0.30 1zcvA1 PHE 99 H -0.29 0.63 0.26 -0.55 8.34 8.39 1zcvA1 PHE 99 HA -0.18 0.22 0.96 -0.75 4.62 4.86 1zcvA1 PHE 99 HB2 -0.78 -0.04 0.00 -0.04 3.15 2.29 1zcvA1 PHE 99 HB3 -1.93 -0.04 0.03 -0.04 3.06 1.08 1zcvA1 PHE 99 HD2 -0.23 0.00 -0.29 -0.04 7.28 6.72 1zcvA1 PHE 99 HE2 0.01 -0.07 -0.22 -0.04 7.38 7.06 1zcvA1 PHE 99 HZ 0.02 -0.14 -0.14 -0.04 7.32 7.01 1zcvA1 MET 100 H -0.92 0.74 0.40 -0.55 8.47 8.15 1zcvA1 MET 100 HA -0.08 0.33 0.99 -0.75 4.52 5.01 1zcvA1 MET 100 HB2 -0.11 -0.03 0.04 -0.04 2.15 2.01 1zcvA1 MET 100 HB3 -0.05 -0.00 0.02 -0.04 2.03 1.95 1zcvA1 MET 100 HG2 -0.01 0.07 -0.07 -0.04 2.63 2.58 1zcvA1 MET 100 HG3 0.04 0.00 -0.49 -0.04 2.56 2.07 1zcvA1 MET 100 HE3 -0.01 -0.00 -0.10 -0.04 2.10 1.94 1zcvA1 ASP 101 H 0.04 0.56 0.29 -0.55 8.40 8.74 1zcvA1 ASP 101 HA 0.20 0.01 0.55 -0.75 4.63 4.64 1zcvA1 ASP 101 HB2 0.08 0.05 0.13 -0.04 2.71 2.93 1zcvA1 ASP 101 HB3 0.27 -0.15 0.08 -0.04 2.70 2.85 1zcvA1 ALA 102 H 0.22 0.13 0.27 -0.55 8.40 8.48 1zcvA1 ALA 102 HA 0.18 0.19 0.40 -0.75 4.34 4.36 1zcvA1 ALA 102 HB3 0.28 0.02 0.23 -0.04 1.41 1.90 1zcvA1 ASP 103 H 0.36 -0.02 -0.52 -0.55 8.40 7.68 1zcvA1 ASP 103 HA 0.50 0.21 0.95 -0.75 4.63 5.54 1zcvA1 ASP 103 HB2 0.24 0.11 0.27 -0.04 2.71 3.29 1zcvA1 ASP 103 HB3 0.41 -0.07 0.07 -0.04 2.70 3.07 1zcvA1 THR 104 H 0.25 0.34 -0.27 -0.55 8.28 8.05 1zcvA1 THR 104 HA 0.16 0.18 1.07 -0.75 4.39 5.05 1zcvA1 THR 104 HB -0.01 0.01 0.01 -0.04 4.32 4.29 1zcvA1 THR 104 HG23 -0.18 -0.05 -0.10 -0.04 1.22 0.85 1zcvA1 LEU 105 H 0.05 0.48 0.26 -0.55 8.37 8.60 1zcvA1 LEU 105 HA 0.16 0.13 0.75 -0.75 4.35 4.63 1zcvA1 LEU 105 HB2 0.60 0.03 -0.17 -0.04 1.64 2.06 1zcvA1 LEU 105 HB3 0.27 -0.08 0.03 -0.04 1.64 1.82 1zcvA1 LEU 105 HG 0.17 0.07 -0.45 -0.04 1.64 1.39 1zcvA1 LEU 105 HD13 0.13 -0.01 -0.05 -0.04 0.93 0.96 1zcvA1 LEU 105 HD23 0.47 -0.05 -0.09 -0.04 0.89 1.18 1zcvA1 VAL 106 H 0.03 0.17 0.12 -0.55 8.24 8.01 1zcvA1 VAL 106 HA -0.06 0.19 0.89 -0.75 4.13 4.39 1zcvA1 VAL 106 HB -0.02 -0.04 -0.03 -0.04 2.12 1.98 1zcvA1 VAL 106 HG13 -0.12 -0.01 -0.09 -0.04 0.97 0.71 1zcvA1 VAL 106 HG23 -0.12 -0.01 -0.05 -0.04 0.95 0.72 1zcvA1 LEU 107 H -0.13 0.88 0.34 -0.55 8.37 8.92 1zcvA1 LEU 107 HA -0.01 0.13 0.83 -0.75 4.35 4.55 1zcvA1 LEU 107 HB2 -0.08 0.13 -0.09 -0.04 1.64 1.56 1zcvA1 LEU 107 HB3 0.03 -0.01 0.06 -0.04 1.64 1.67 1zcvA1 LEU 107 HG -0.03 -0.01 -0.36 -0.04 1.64 1.20 1zcvA1 LEU 107 HD13 0.02 -0.03 -0.27 -0.04 0.93 0.62 1zcvA1 LEU 107 HD23 0.22 0.00 -0.19 -0.04 0.89 0.88 1zcvA1 ALA 108 H -0.35 0.27 0.16 -0.55 8.40 7.94 1zcvA1 ALA 108 HA -0.61 0.10 0.54 -0.75 4.34 3.61 1zcvA1 ALA 108 HB3 -0.15 0.02 -0.01 -0.04 1.41 1.23 1zcvA1 ASN 109 H -0.04 0.14 0.16 -0.55 8.53 8.25 1zcvA1 ASN 109 HA 0.04 0.07 0.48 -0.75 4.76 4.60 1zcvA1 ASN 109 HB2 0.07 0.29 0.21 -0.04 2.88 3.42 1zcvA1 ASN 109 HB3 0.05 -0.07 0.18 -0.04 2.79 2.91 1zcvA1 ASN 109 HD21 0.09 -0.14 0.07 -0.04 7.03 7.00 1zcvA1 ASN 109 HD22 0.07 0.60 0.02 -0.04 7.74 8.39 1zcvA1 ILE 110 H 0.11 0.17 0.18 -0.55 8.25 8.16 1zcvA1 ILE 110 HA 0.20 0.21 0.87 -0.75 4.18 4.71 1zcvA1 ILE 110 HB 0.32 -0.05 0.18 -0.04 1.89 2.29 1zcvA1 ILE 110 HG12 0.03 0.05 0.07 -0.04 1.49 1.60 1zcvA1 ILE 110 HG13 0.42 -0.05 -0.05 -0.04 1.21 1.50 1zcvA1 ILE 110 HG23 0.01 0.10 -0.17 -0.04 0.93 0.83 1zcvA1 ILE 110 HD13 0.09 0.01 -0.03 -0.04 0.88 0.91 1zcvA1 ASP 111 H 0.20 0.21 -0.05 -0.55 8.40 8.20 1zcvA1 ASP 111 HA 0.49 0.11 0.41 -0.75 4.63 4.88 1zcvA1 ASP 111 HB2 0.15 0.06 0.08 -0.04 2.71 2.96 1zcvA1 ASP 111 HB3 0.17 0.06 0.07 -0.04 2.70 2.95 1zcvA1 ASP 112 H 0.16 0.12 -0.44 -0.55 8.40 7.69 1zcvA1 ASP 112 HA 0.09 0.12 0.40 -0.75 4.63 4.48 1zcvA1 ASP 112 HB2 0.06 0.03 0.07 -0.04 2.71 2.83 1zcvA1 ASP 112 HB3 0.09 0.01 0.02 -0.04 2.70 2.78 1zcvA1 LEU 113 H 0.03 0.45 -0.51 -0.55 8.37 7.79 1zcvA1 LEU 113 HA -0.21 0.07 0.43 -0.75 4.35 3.88 1zcvA1 LEU 113 HB2 -0.34 0.09 0.06 -0.04 1.64 1.41 1zcvA1 LEU 113 HB3 -0.37 -0.02 -0.03 -0.04 1.64 1.17 1zcvA1 LEU 113 HG 0.01 0.01 0.05 -0.04 1.64 1.67 1zcvA1 LEU 113 HD13 0.05 -0.00 -0.02 -0.04 0.93 0.92 1zcvA1 LEU 113 HD23 -0.52 -0.01 -0.04 -0.04 0.89 0.28 1zcvA1 PHE 114 H 0.05 0.42 -0.27 -0.55 8.34 7.98 1zcvA1 PHE 114 HA -0.12 0.11 0.37 -0.75 4.62 4.22 1zcvA1 PHE 114 HB2 -0.08 0.11 0.07 -0.04 3.15 3.22 1zcvA1 PHE 114 HB3 -0.10 0.00 0.09 -0.04 3.06 3.01 1zcvA1 PHE 114 HD2 -0.16 0.11 0.01 -0.04 7.28 7.20 1zcvA1 PHE 114 HE2 -0.52 -0.01 -0.07 -0.04 7.38 6.74 1zcvA1 PHE 114 HZ -1.16 -0.02 -0.34 -0.04 7.32 5.76 1zcvA1 GLU 115 H 0.00 0.28 -0.75 -0.55 8.60 7.58 1zcvA1 GLU 115 HA 0.03 0.07 0.54 -0.75 4.29 4.17 1zcvA1 GLU 115 HB2 -0.01 0.16 0.04 -0.04 2.09 2.25 1zcvA1 GLU 115 HB3 0.01 -0.08 0.06 -0.04 1.99 1.94 1zcvA1 GLU 115 HG2 0.03 -0.02 -0.03 -0.04 2.34 2.28 1zcvA1 GLU 115 HG3 0.05 -0.05 -0.06 -0.04 2.34 2.24 1zcvA1 ARG 116 H -0.07 0.42 -0.26 -0.55 8.46 7.99 1zcvA1 ARG 116 HA -0.03 0.04 0.49 -0.75 4.34 4.08 1zcvA1 ARG 116 HB2 -0.12 0.08 0.05 -0.04 1.90 1.88 1zcvA1 ARG 116 HB3 -0.05 -0.01 0.08 -0.04 1.80 1.77 1zcvA1 ARG 116 HG2 -0.11 -0.07 0.03 -0.04 1.67 1.48 1zcvA1 ARG 116 HG3 -0.16 -0.07 0.05 -0.04 1.67 1.45 1zcvA1 ARG 116 HD2 -0.10 -0.07 -0.02 -0.04 3.22 2.98 1zcvA1 ARG 116 HD3 -0.05 0.16 0.02 -0.04 3.22 3.32 1zcvA1 GLU 117 H -0.01 0.12 0.06 -0.55 8.60 8.23 1zcvA1 GLU 117 HA 0.01 0.20 0.77 -0.75 4.29 4.52 1zcvA1 GLU 117 HB2 0.03 -0.01 -0.13 -0.04 2.09 1.94 1zcvA1 GLU 117 HB3 0.04 -0.00 0.03 -0.04 1.99 2.02 1zcvA1 GLU 117 HG2 0.02 0.07 -0.14 -0.04 2.34 2.25 1zcvA1 GLU 117 HG3 0.01 -0.01 -0.11 -0.04 2.34 2.18 1zcvA1 GLU 118 H 0.05 0.10 0.06 -0.55 8.60 8.27 1zcvA1 GLU 118 HA 0.01 0.25 0.63 -0.75 4.29 4.43 1zcvA1 GLU 118 HB2 0.15 -0.10 0.11 -0.04 2.09 2.21 1zcvA1 GLU 118 HB3 0.15 -0.00 0.15 -0.04 1.99 2.25 1zcvA1 GLU 118 HG2 0.13 0.03 -0.16 -0.04 2.34 2.30 1zcvA1 GLU 118 HG3 0.05 0.04 0.16 -0.04 2.34 2.56 1zcvA1 LEU 119 H 0.01 0.12 0.09 -0.55 8.37 8.04 1zcvA1 LEU 119 HA -0.14 0.19 0.60 -0.75 4.35 4.24 1zcvA1 LEU 119 HB2 -1.09 -0.08 0.10 -0.04 1.64 0.53 1zcvA1 LEU 119 HB3 -0.37 0.02 0.19 -0.04 1.64 1.43 1zcvA1 LEU 119 HG -1.20 -0.04 -0.03 -0.04 1.64 0.34 1zcvA1 LEU 119 HD13 -0.95 0.02 -0.33 -0.04 0.93 -0.36 1zcvA1 LEU 119 HD23 -0.45 0.03 -0.04 -0.04 0.89 0.39 1zcvA1 SER 120 H -0.05 0.33 0.34 -0.55 8.46 8.53 1zcvA1 SER 120 HA 0.09 0.35 1.16 -0.75 4.49 5.33 1zcvA1 SER 120 HB2 -0.04 -0.12 0.17 -0.04 3.95 3.92 1zcvA1 SER 120 HB3 0.00 0.02 0.03 -0.04 3.93 3.94 1zcvA1 ALA 121 H 0.20 0.81 0.41 -0.55 8.40 9.26 1zcvA1 ALA 121 HA 0.01 0.13 0.71 -0.75 4.34 4.43 1zcvA1 ALA 121 HB3 -0.45 0.02 -0.02 -0.04 1.41 0.91 1zcvA1 ALA 122 H 0.11 0.19 0.20 -0.55 8.40 8.35 1zcvA1 ALA 122 HA 0.28 0.33 0.72 -0.75 4.34 4.91 1zcvA1 ALA 122 HB3 0.25 -0.02 -0.05 -0.04 1.41 1.55 1zcvA1 PRO 123 HA 0.23 0.14 0.47 -0.51 4.44 4.78 1zcvA1 PRO 123 HB2 0.07 -0.10 -0.02 -0.04 2.28 2.19 1zcvA1 PRO 123 HB3 0.33 0.21 0.13 -0.04 2.02 2.65 1zcvA1 PRO 123 HG2 0.20 -0.05 0.07 -0.04 2.03 2.21 1zcvA1 PRO 123 HG3 0.37 0.12 0.07 -0.04 2.03 2.55 1zcvA1 PRO 123 HD2 0.28 -0.04 0.17 -0.04 3.68 4.05 1zcvA1 PRO 123 HD3 0.32 0.37 0.23 -0.04 3.65 4.53 1zcvA1 ASP 124 H 0.06 0.68 0.28 -0.55 8.40 8.87 1zcvA1 ASP 124 HA 0.13 0.09 0.68 -0.75 4.63 4.78 1zcvA1 ASP 124 HB2 0.02 -0.07 -0.39 -0.04 2.71 2.22 1zcvA1 ASP 124 HB3 0.08 0.14 -0.10 -0.04 2.70 2.77 1zcvA1 PRO 125 HA -0.10 0.10 0.54 -0.51 4.44 4.48 1zcvA1 PRO 125 HB2 0.03 -0.03 0.00 -0.04 2.28 2.24 1zcvA1 PRO 125 HB3 -0.09 0.02 0.10 -0.04 2.02 2.01 1zcvA1 PRO 125 HG2 0.22 -0.11 0.14 -0.04 2.03 2.25 1zcvA1 PRO 125 HG3 -0.02 0.12 0.08 -0.04 2.03 2.18 1zcvA1 PRO 125 HD2 0.12 0.00 0.24 -0.04 3.68 4.00 1zcvA1 PRO 125 HD3 0.23 0.30 0.30 -0.04 3.65 4.44 1zcvA1 GLY 126 H -0.03 0.17 0.03 -0.55 8.43 8.06 1zcvA1 GLY 126 HA2 0.07 0.00 0.37 -0.51 4.01 3.94 1zcvA1 GLY 126 HA3 0.11 0.17 0.78 -0.51 4.01 4.57 1zcvA1 TRP 127 H 0.21 0.32 -0.61 -0.55 7.97 7.35 1zcvA1 TRP 127 HA 0.02 0.18 0.73 -0.75 4.62 4.80 1zcvA1 TRP 127 HB2 0.03 0.01 -0.10 -0.04 3.23 3.12 1zcvA1 TRP 127 HB3 0.03 -0.02 0.14 -0.04 3.23 3.34 1zcvA1 TRP 127 HD1 0.05 -0.09 -0.14 -0.04 7.22 6.99 1zcvA1 TRP 127 HE1 0.00 0.05 -0.07 -0.04 10.20 10.14 1zcvA1 TRP 127 HE3 0.01 0.02 -0.02 -0.04 7.59 7.56 1zcvA1 TRP 127 HZ2 -0.03 0.01 -0.02 -0.04 7.44 7.37 1zcvA1 TRP 127 HZ3 -0.00 -0.01 0.00 -0.04 7.13 7.08 1zcvA1 TRP 127 HH2 -0.02 -0.00 -0.00 -0.04 7.19 7.12 1zcvA1 PRO 128 HA 0.12 0.25 0.50 -0.51 4.44 4.80 1zcvA1 PRO 128 HB2 0.01 0.05 0.04 -0.04 2.28 2.33 1zcvA1 PRO 128 HB3 -0.05 -0.00 0.07 -0.04 2.02 1.99 1zcvA1 PRO 128 HG2 -0.19 0.04 -0.04 -0.04 2.03 1.80 1zcvA1 PRO 128 HG3 -0.15 0.02 0.00 -0.04 2.03 1.86 1zcvA1 PRO 128 HD2 -0.35 0.15 0.02 -0.04 3.68 3.47 1zcvA1 PRO 128 HD3 -0.10 -0.01 -0.21 -0.04 3.65 3.29 1zcvA1 ASP 129 H 0.05 0.03 -0.55 -0.55 8.40 7.39 1zcvA1 ASP 129 HA 0.39 0.22 0.78 -0.75 4.63 5.27 1zcvA1 ASP 129 HB2 0.16 -0.05 0.01 -0.04 2.71 2.78 1zcvA1 ASP 129 HB3 0.31 0.00 0.09 -0.04 2.70 3.07 1zcvA1 CYS 130 H 0.35 0.43 -0.09 -0.55 8.50 8.64 1zcvA1 CYS 130 HA 0.06 0.15 0.79 -0.75 4.58 4.83 1zcvA1 CYS 130 HB2 0.17 0.10 0.08 -0.04 2.97 3.28 1zcvA1 CYS 130 HB3 -0.11 0.02 -0.01 -0.04 2.97 2.83 1zcvA1 PHE 131 H -0.95 0.13 0.05 -0.55 8.34 7.01 1zcvA1 PHE 131 HA -0.80 0.15 0.72 -0.75 4.62 3.94 1zcvA1 PHE 131 HB2 -0.80 0.12 -0.13 -0.04 3.15 2.29 1zcvA1 PHE 131 HB3 -2.98 0.07 -0.15 -0.04 3.06 -0.04 1zcvA1 PHE 131 HD2 -0.65 0.06 -0.38 -0.04 7.28 6.27 1zcvA1 PHE 131 HE2 -0.12 0.08 -0.10 -0.04 7.38 7.20 1zcvA1 PHE 131 HZ 0.03 0.01 -0.32 -0.04 7.32 6.99 1zcvA1 ASN 132 H 0.03 0.75 0.12 -0.55 8.53 8.89 1zcvA1 ASN 132 HA 0.04 -0.00 0.65 -0.75 4.76 4.70 1zcvA1 ASN 132 HB2 0.15 0.06 0.01 -0.04 2.88 3.06 1zcvA1 ASN 132 HB3 0.18 0.10 0.08 -0.04 2.79 3.11 1zcvA1 ASN 132 HD21 0.16 -0.06 0.01 -0.04 7.03 7.10 1zcvA1 ASN 132 HD22 0.12 0.06 0.05 -0.04 7.74 7.94 1zcvA1 SER 133 H 0.09 0.07 0.08 -0.55 8.46 8.15 1zcvA1 SER 133 HA 0.33 0.29 0.42 -0.75 4.49 4.78 1zcvA1 SER 133 HB2 0.13 0.03 -0.01 -0.04 3.95 4.07 1zcvA1 SER 133 HB3 0.05 0.08 -0.07 -0.04 3.93 3.95 1zcvA1 GLY 134 H 0.21 0.09 -0.54 -0.55 8.43 7.64 1zcvA1 GLY 134 HA2 0.14 -0.02 0.39 -0.51 4.01 4.00 1zcvA1 GLY 134 HA3 -0.17 0.01 0.21 -0.51 4.01 3.55 1zcvA1 VAL 135 H 0.17 0.26 -0.21 -0.55 8.24 7.91 1zcvA1 VAL 135 HA 0.01 0.41 0.91 -0.75 4.13 4.71 1zcvA1 VAL 135 HB 0.06 -0.08 0.09 -0.04 2.12 2.15 1zcvA1 VAL 135 HG13 0.03 0.05 -0.10 -0.04 0.97 0.91 1zcvA1 VAL 135 HG23 -0.05 -0.01 -0.15 -0.04 0.95 0.70 1zcvA1 PHE 136 H -0.22 0.53 0.26 -0.55 8.34 8.35 1zcvA1 PHE 136 HA -0.07 0.27 0.74 -0.75 4.62 4.81 1zcvA1 PHE 136 HB2 -0.18 0.08 0.02 -0.04 3.15 3.03 1zcvA1 PHE 136 HB3 -0.10 0.06 -0.14 -0.04 3.06 2.83 1zcvA1 PHE 136 HD2 0.01 0.03 -0.46 -0.04 7.28 6.83 1zcvA1 PHE 136 HE2 -0.78 -0.00 -0.16 -0.04 7.38 6.40 1zcvA1 PHE 136 HZ -0.64 -0.04 -0.15 -0.04 7.32 6.45 1zcvA1 VAL 137 H 0.04 0.63 0.36 -0.55 8.24 8.73 1zcvA1 VAL 137 HA -0.14 0.27 1.02 -0.75 4.13 4.52 1zcvA1 VAL 137 HB -0.06 -0.07 0.06 -0.04 2.12 2.00 1zcvA1 VAL 137 HG13 -0.18 0.02 -0.24 -0.04 0.97 0.53 1zcvA1 VAL 137 HG23 -0.20 0.02 -0.04 -0.04 0.95 0.69 1zcvA1 TYR 138 H -0.19 0.70 0.35 -0.55 8.29 8.59 1zcvA1 TYR 138 HA 0.04 0.08 0.83 -0.75 4.56 4.75 1zcvA1 TYR 138 HB2 0.03 -0.05 0.00 -0.04 3.06 3.00 1zcvA1 TYR 138 HB3 0.13 0.01 -0.35 -0.04 2.98 2.73 1zcvA1 TYR 138 HD2 -0.75 0.04 -0.34 -0.04 7.15 6.06 1zcvA1 TYR 138 HE2 -0.35 0.04 -0.35 -0.04 6.85 6.15 1zcvA1 GLN 139 H 0.37 0.14 0.09 -0.55 8.47 8.52 1zcvA1 GLN 139 HA -0.11 0.28 0.94 -0.75 4.36 4.72 1zcvA1 GLN 139 HB2 0.08 -0.02 0.05 -0.04 2.15 2.22 1zcvA1 GLN 139 HB3 0.22 -0.14 0.17 -0.04 2.02 2.23 1zcvA1 GLN 139 HG2 0.14 0.08 -0.16 -0.04 2.40 2.43 1zcvA1 GLN 139 HG3 0.06 0.48 0.18 -0.04 2.39 3.07 1zcvA1 GLN 139 HE21 0.08 -0.08 0.03 -0.04 6.97 6.97 1zcvA1 GLN 139 HE22 0.10 0.03 0.04 -0.04 7.69 7.81 1zcvA1 PRO 140 HA 0.31 -0.10 0.41 -0.51 4.44 4.56 1zcvA1 PRO 140 HB2 0.09 0.15 -0.14 -0.04 2.28 2.34 1zcvA1 PRO 140 HB3 0.15 -0.16 -0.47 -0.04 2.02 1.50 1zcvA1 PRO 140 HG2 0.04 0.12 -0.14 -0.04 2.03 2.02 1zcvA1 PRO 140 HG3 -0.04 -0.01 -0.12 -0.04 2.03 1.82 1zcvA1 PRO 140 HD2 -0.06 0.26 -0.26 -0.04 3.68 3.59 1zcvA1 PRO 140 HD3 -0.46 0.06 -0.12 -0.04 3.65 3.08 1zcvA1 SER 141 H 0.47 0.40 0.28 -0.55 8.46 9.06 1zcvA1 SER 141 HA 0.17 0.08 0.51 -0.75 4.49 4.49 1zcvA1 SER 141 HB2 0.21 0.27 0.08 -0.04 3.95 4.48 1zcvA1 SER 141 HB3 0.36 0.07 0.01 -0.04 3.93 4.33 1zcvA1 VAL 142 H 0.11 0.24 0.16 -0.55 8.24 8.20 1zcvA1 VAL 142 HA 0.13 0.10 0.44 -0.75 4.13 4.04 1zcvA1 VAL 142 HB 0.07 0.00 0.13 -0.04 2.12 2.28 1zcvA1 VAL 142 HG13 0.07 0.01 -0.05 -0.04 0.97 0.96 1zcvA1 VAL 142 HG23 0.04 0.03 0.08 -0.04 0.95 1.05 1zcvA1 GLU 143 H 0.09 0.13 -0.06 -0.55 8.60 8.22 1zcvA1 GLU 143 HA 0.04 0.09 0.40 -0.75 4.29 4.07 1zcvA1 GLU 143 HB2 0.08 -0.00 0.09 -0.04 2.09 2.21 1zcvA1 GLU 143 HB3 0.05 0.06 -0.03 -0.04 1.99 2.03 1zcvA1 GLU 143 HG2 0.03 0.03 0.04 -0.04 2.34 2.40 1zcvA1 GLU 143 HG3 0.05 -0.05 0.06 -0.04 2.34 2.36 1zcvA1 THR 144 H 0.11 0.13 -0.25 -0.55 8.28 7.71 1zcvA1 THR 144 HA -0.08 0.07 0.42 -0.75 4.39 4.05 1zcvA1 THR 144 HB 0.08 0.12 0.10 -0.04 4.32 4.58 1zcvA1 THR 144 HG23 -0.47 0.00 -0.06 -0.04 1.22 0.64 1zcvA1 TYR 145 H 0.14 0.53 -0.16 -0.55 8.29 8.25 1zcvA1 TYR 145 HA -0.24 0.02 0.38 -0.75 4.56 3.97 1zcvA1 TYR 145 HB2 0.13 -0.00 -0.03 -0.04 3.06 3.11 1zcvA1 TYR 145 HB3 0.01 0.12 0.15 -0.04 2.98 3.22 1zcvA1 TYR 145 HD2 -0.02 0.15 -0.11 -0.04 7.15 7.13 1zcvA1 TYR 145 HE2 -0.26 -0.01 -0.23 -0.04 6.85 6.31 1zcvA1 ASN 146 H 0.04 0.59 -0.16 -0.55 8.53 8.46 1zcvA1 ASN 146 HA -0.20 -0.01 0.40 -0.75 4.76 4.20 1zcvA1 ASN 146 HB2 -0.01 0.13 0.16 -0.04 2.88 3.12 1zcvA1 ASN 146 HB3 -0.03 -0.03 0.01 -0.04 2.79 2.70 1zcvA1 ASN 146 HD21 0.07 -0.04 -0.03 -0.04 7.03 6.98 1zcvA1 ASN 146 HD22 0.04 -0.02 -0.04 -0.04 7.74 7.68 1zcvA1 GLN 147 H -0.15 0.47 -0.19 -0.55 8.47 8.05 1zcvA1 GLN 147 HA -0.05 0.03 0.48 -0.75 4.36 4.07 1zcvA1 GLN 147 HB2 -0.16 0.09 0.19 -0.04 2.15 2.23 1zcvA1 GLN 147 HB3 0.18 -0.02 0.04 -0.04 2.02 2.18 1zcvA1 GLN 147 HG2 0.01 -0.03 0.03 -0.04 2.40 2.36 1zcvA1 GLN 147 HG3 -0.03 0.09 0.07 -0.04 2.39 2.49 1zcvA1 GLN 147 HE21 0.05 -0.02 -0.07 -0.04 6.97 6.89 1zcvA1 GLN 147 HE22 0.01 -0.02 -0.05 -0.04 7.69 7.60 1zcvA1 LEU 148 H -0.57 0.64 -0.09 -0.55 8.37 7.81 1zcvA1 LEU 148 HA -0.70 0.03 0.42 -0.75 4.35 3.35 1zcvA1 LEU 148 HB2 -0.66 0.14 0.17 -0.04 1.64 1.24 1zcvA1 LEU 148 HB3 -0.56 -0.08 -0.05 -0.04 1.64 0.91 1zcvA1 LEU 148 HG -1.59 0.06 0.02 -0.04 1.64 0.10 1zcvA1 LEU 148 HD13 -1.47 -0.02 -0.09 -0.04 0.93 -0.68 1zcvA1 LEU 148 HD23 -0.96 -0.02 -0.04 -0.04 0.89 -0.16 1zcvA1 LEU 149 H -0.45 0.60 -0.13 -0.55 8.37 7.84 1zcvA1 LEU 149 HA -0.27 -0.02 0.43 -0.75 4.35 3.73 1zcvA1 LEU 149 HB2 -0.65 0.18 0.11 -0.04 1.64 1.24 1zcvA1 LEU 149 HB3 -0.25 0.09 0.03 -0.04 1.64 1.46 1zcvA1 LEU 149 HG -0.16 -0.02 0.01 -0.04 1.64 1.42 1zcvA1 LEU 149 HD13 -0.25 -0.02 -0.01 -0.04 0.93 0.61 1zcvA1 LEU 149 HD23 -0.27 -0.01 -0.16 -0.04 0.89 0.41 1zcvA1 HIS 150 H -0.09 0.45 -0.32 -0.55 8.41 7.91 1zcvA1 HIS 150 HA -0.10 0.00 0.39 -0.75 4.63 4.17 1zcvA1 HIS 150 HB2 -0.09 0.03 0.13 -0.04 3.26 3.30 1zcvA1 HIS 150 HB3 -0.09 0.19 0.20 -0.04 3.20 3.46 1zcvA1 HIS 150 HD2 -0.03 0.03 -0.12 -0.04 6.97 6.81 1zcvA1 HIS 150 HE1 -0.03 -0.00 -0.01 -0.04 7.75 7.67 1zcvA1 VAL 151 H -0.09 0.46 -0.16 -0.55 8.24 7.90 1zcvA1 VAL 151 HA -0.13 0.02 0.48 -0.75 4.13 3.74 1zcvA1 VAL 151 HB -0.11 0.09 0.15 -0.04 2.12 2.20 1zcvA1 VAL 151 HG13 -0.02 0.00 -0.08 -0.04 0.97 0.83 1zcvA1 VAL 151 HG23 0.17 0.07 0.04 -0.04 0.95 1.19 1zcvA1 ALA 152 H -0.17 0.54 -0.16 -0.55 8.40 8.05 1zcvA1 ALA 152 HA -0.12 0.01 0.36 -0.75 4.34 3.84 1zcvA1 ALA 152 HB3 -0.14 0.01 0.05 -0.04 1.41 1.29 1zcvA1 SER 153 H -0.16 0.48 -0.26 -0.55 8.46 7.97 1zcvA1 SER 153 HA -0.10 0.02 0.41 -0.75 4.49 4.07 1zcvA1 SER 153 HB2 -0.10 -0.06 0.09 -0.04 3.95 3.84 1zcvA1 SER 153 HB3 -0.18 0.10 0.19 -0.04 3.93 3.99 1zcvA1 GLU 154 H -0.27 0.51 -0.01 -0.55 8.60 8.28 1zcvA1 GLU 154 HA -0.13 0.06 0.48 -0.75 4.29 3.95 1zcvA1 GLU 154 HB2 -0.27 0.01 0.14 -0.04 2.09 1.93 1zcvA1 GLU 154 HB3 -0.14 -0.05 0.02 -0.04 1.99 1.78 1zcvA1 GLU 154 HG2 -0.70 0.19 0.12 -0.04 2.34 1.91 1zcvA1 GLU 154 HG3 -0.44 -0.06 0.02 -0.04 2.34 1.82 1zcvA1 GLN 155 H -0.12 0.62 0.07 -0.55 8.47 8.49 1zcvA1 GLN 155 HA -0.05 0.16 0.89 -0.75 4.36 4.59 1zcvA1 GLN 155 HB2 -0.05 0.13 0.05 -0.04 2.15 2.24 1zcvA1 GLN 155 HB3 -0.03 -0.09 -0.08 -0.04 2.02 1.78 1zcvA1 GLN 155 HG2 -0.04 0.00 -0.08 -0.04 2.40 2.24 1zcvA1 GLN 155 HG3 -0.06 -0.05 -0.07 -0.04 2.39 2.17 1zcvA1 GLN 155 HE21 -0.00 -0.01 -0.04 -0.04 6.97 6.88 1zcvA1 GLN 155 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 1zcvA1 GLY 156 H -0.09 0.27 0.06 -0.55 8.43 8.12 1zcvA1 GLY 156 HA2 -0.08 0.15 0.37 -0.51 4.01 3.94 1zcvA1 GLY 156 HA3 -0.06 0.06 0.55 -0.51 4.01 4.05 1zcvA1 SER 157 H -0.07 0.23 0.14 -0.55 8.46 8.22 1zcvA1 SER 157 HA -0.12 0.23 0.79 -0.75 4.49 4.63 1zcvA1 SER 157 HB2 -0.14 0.12 -0.13 -0.04 3.95 3.75 1zcvA1 SER 157 HB3 -0.13 -0.03 0.02 -0.04 3.93 3.75 1zcvA1 PHE 158 H -0.13 0.21 -0.00 -0.55 8.34 7.87 1zcvA1 PHE 158 HA -0.08 0.21 0.39 -0.75 4.62 4.39 1zcvA1 PHE 158 HB2 -0.11 0.06 0.12 -0.04 3.15 3.17 1zcvA1 PHE 158 HB3 -0.10 0.08 0.05 -0.04 3.06 3.06 1zcvA1 PHE 158 HD2 -0.13 0.05 -0.17 -0.04 7.28 6.99 1zcvA1 PHE 158 HE2 -0.18 0.05 -0.05 -0.04 7.38 7.16 1zcvA1 PHE 158 HZ -0.20 0.04 -0.07 -0.04 7.32 7.05 1zcvA1 ASN 159 H -0.39 -0.14 -0.37 -0.55 8.53 7.08 1zcvA1 ASN 159 HA -0.04 0.35 0.88 -0.75 4.76 5.20 1zcvA1 ASN 159 HB2 -0.11 0.11 0.10 -0.04 2.88 2.94 1zcvA1 ASN 159 HB3 -0.42 0.05 -0.10 -0.04 2.79 2.28 1zcvA1 ASN 159 HD21 -0.14 -0.17 -0.07 -0.04 7.03 6.61 1zcvA1 ASN 159 HD22 -0.11 0.17 -0.02 -0.04 7.74 7.73 1zcvA1 GLY 160 H -0.12 0.29 -0.19 -0.55 8.43 7.86 1zcvA1 GLY 160 HA2 -0.07 0.09 0.32 -0.51 4.01 3.84 1zcvA1 GLY 160 HA3 -0.06 0.15 0.47 -0.51 4.01 4.07 1zcvA1 GLY 161 H -0.16 -0.11 -0.49 -0.55 8.43 7.12 1zcvA1 GLY 161 HA2 -0.07 0.27 0.83 -0.51 4.01 4.53 1zcvA1 GLY 161 HA3 -0.08 0.03 0.24 -0.51 4.01 3.69 1zcvA1 ASP 162 H -0.05 0.20 0.10 -0.55 8.40 8.10 1zcvA1 ASP 162 HA -0.10 0.15 0.42 -0.75 4.63 4.35 1zcvA1 ASP 162 HB2 -0.04 0.10 0.02 -0.04 2.71 2.76 1zcvA1 ASP 162 HB3 -0.03 -0.00 0.07 -0.04 2.70 2.70 1zcvA1 GLN 163 H -0.11 0.06 -0.18 -0.55 8.47 7.69 1zcvA1 GLN 163 HA -0.18 0.15 0.32 -0.75 4.36 3.91 1zcvA1 GLN 163 HB2 -0.07 -0.06 0.08 -0.04 2.15 2.06 1zcvA1 GLN 163 HB3 -0.18 -0.02 0.02 -0.04 2.02 1.80 1zcvA1 GLN 163 HG2 -0.25 0.04 -0.15 -0.04 2.40 2.00 1zcvA1 GLN 163 HG3 -0.28 0.13 0.09 -0.04 2.39 2.29 1zcvA1 GLN 163 HE21 0.01 0.00 -0.05 -0.04 6.97 6.89 1zcvA1 GLN 163 HE22 -0.05 0.03 -0.09 -0.04 7.69 7.54 1zcvA1 GLY 164 H -0.41 0.02 -0.28 -0.55 8.43 7.21 1zcvA1 GLY 164 HA2 -1.50 0.18 0.35 -0.51 4.01 2.53 1zcvA1 GLY 164 HA3 -1.11 -0.19 0.27 -0.51 4.01 2.47 1zcvA1 LEU 165 H -0.26 0.19 -0.19 -0.55 8.37 7.56 1zcvA1 LEU 165 HA -0.11 0.14 0.41 -0.75 4.35 4.04 1zcvA1 LEU 165 HB2 -0.14 0.01 -0.01 -0.04 1.64 1.47 1zcvA1 LEU 165 HB3 -0.14 0.02 0.09 -0.04 1.64 1.56 1zcvA1 LEU 165 HG -0.17 -0.00 -0.28 -0.04 1.64 1.14 1zcvA1 LEU 165 HD13 -0.12 0.04 -0.06 -0.04 0.93 0.75 1zcvA1 LEU 165 HD23 -0.16 -0.00 -0.11 -0.04 0.89 0.58 1zcvA1 LEU 166 H -0.13 0.56 -0.11 -0.55 8.37 8.15 1zcvA1 LEU 166 HA 0.09 0.02 0.41 -0.75 4.35 4.11 1zcvA1 LEU 166 HB2 -0.04 0.02 0.06 -0.04 1.64 1.64 1zcvA1 LEU 166 HB3 0.33 0.02 -0.04 -0.04 1.64 1.91 1zcvA1 LEU 166 HG -0.06 0.05 0.04 -0.04 1.64 1.63 1zcvA1 LEU 166 HD13 -0.16 -0.03 -0.13 -0.04 0.93 0.57 1zcvA1 LEU 166 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.81 1zcvA1 ASN 167 H -0.24 0.48 -0.20 -0.55 8.53 8.02 1zcvA1 ASN 167 HA -0.13 0.12 0.38 -0.75 4.76 4.38 1zcvA1 ASN 167 HB2 -0.13 0.06 0.14 -0.04 2.88 2.91 1zcvA1 ASN 167 HB3 0.01 0.01 -0.03 -0.04 2.79 2.74 1zcvA1 ASN 167 HD21 -1.10 0.36 0.08 -0.04 7.03 6.33 1zcvA1 ASN 167 HD22 -0.61 0.29 0.09 -0.04 7.74 7.47 1zcvA1 THR 168 H 0.04 0.38 -0.23 -0.55 8.28 7.92 1zcvA1 THR 168 HA 0.09 0.03 0.39 -0.75 4.39 4.14 1zcvA1 THR 168 HB 0.04 0.08 0.15 -0.04 4.32 4.55 1zcvA1 THR 168 HG23 0.03 -0.01 -0.08 -0.04 1.22 1.12 1zcvA1 PHE 169 H 0.10 0.45 -0.17 -0.55 8.34 8.17 1zcvA1 PHE 169 HA -0.18 0.04 0.44 -0.75 4.62 4.16 1zcvA1 PHE 169 HB2 -0.29 0.01 0.08 -0.04 3.15 2.91 1zcvA1 PHE 169 HB3 -0.48 0.02 0.12 -0.04 3.06 2.67 1zcvA1 PHE 169 HD2 -1.35 0.02 -0.11 -0.04 7.28 5.80 1zcvA1 PHE 169 HE2 -0.42 -0.01 -0.08 -0.04 7.38 6.83 1zcvA1 PHE 169 HZ -0.24 -0.04 -0.02 -0.04 7.32 6.98 1zcvA1 PHE 170 H 0.26 0.70 -0.02 -0.55 8.34 8.73 1zcvA1 PHE 170 HA 0.05 0.05 0.73 -0.75 4.62 4.70 1zcvA1 PHE 170 HB2 0.38 0.11 0.20 -0.04 3.15 3.80 1zcvA1 PHE 170 HB3 0.20 -0.04 0.18 -0.04 3.06 3.36 1zcvA1 PHE 170 HD2 0.18 0.05 0.03 -0.04 7.28 7.50 1zcvA1 PHE 170 HE2 0.01 -0.02 -0.05 -0.04 7.38 7.28 1zcvA1 PHE 170 HZ 0.05 -0.03 -0.04 -0.04 7.32 7.26 1zcvA1 ASN 171 H 0.03 0.38 -0.34 -0.55 8.53 8.06 1zcvA1 ASN 171 HA 0.23 0.24 0.60 -0.75 4.76 5.07 1zcvA1 ASN 171 HB2 0.08 -0.10 0.16 -0.04 2.88 2.97 1zcvA1 ASN 171 HB3 0.05 0.27 0.08 -0.04 2.79 3.15 1zcvA1 ASN 171 HD21 -0.03 -0.07 0.02 -0.04 7.03 6.90 1zcvA1 ASN 171 HD22 -0.00 -0.03 0.04 -0.04 7.74 7.71 1zcvA1 SER 172 H 0.19 0.12 -0.21 -0.55 8.46 8.02 1zcvA1 SER 172 HA 0.12 0.15 0.68 -0.75 4.49 4.68 1zcvA1 SER 172 HB2 0.07 -0.01 0.07 -0.04 3.95 4.04 1zcvA1 SER 172 HB3 0.07 -0.00 0.04 -0.04 3.93 4.00 1zcvA1 TRP 173 H 0.46 0.24 -0.27 -0.55 7.97 7.85 1zcvA1 TRP 173 HA 0.14 0.13 0.30 -0.75 4.62 4.45 1zcvA1 TRP 173 HB2 0.23 0.04 0.12 -0.04 3.23 3.58 1zcvA1 TRP 173 HB3 0.34 -0.01 0.07 -0.04 3.23 3.59 1zcvA1 TRP 173 HD1 -0.08 0.13 0.08 -0.04 7.22 7.31 1zcvA1 TRP 173 HE1 -0.17 0.37 0.21 -0.04 10.20 10.57 1zcvA1 TRP 173 HE3 0.20 0.04 -0.29 -0.04 7.59 7.51 1zcvA1 TRP 173 HZ2 -0.47 0.03 -0.16 -0.04 7.44 6.81 1zcvA1 TRP 173 HZ3 0.09 -0.03 -0.56 -0.04 7.13 6.59 1zcvA1 TRP 173 HH2 -0.14 -0.02 -0.11 -0.04 7.19 6.89 1zcvA1 ALA 174 H 0.45 0.15 -0.20 -0.55 8.40 8.25 1zcvA1 ALA 174 HA -0.21 0.10 0.39 -0.75 4.34 3.86 1zcvA1 ALA 174 HB3 0.28 0.06 0.09 -0.04 1.41 1.80 1zcvA1 THR 175 H 0.06 0.23 -0.24 -0.55 8.28 7.78 1zcvA1 THR 175 HA -0.07 0.20 0.91 -0.75 4.39 4.69 1zcvA1 THR 175 HB -0.01 -0.05 0.14 -0.04 4.32 4.36 1zcvA1 THR 175 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.10 1zcvA1 THR 176 H -0.06 0.44 -0.16 -0.55 8.28 7.95 1zcvA1 THR 176 HA -0.05 0.09 1.08 -0.75 4.39 4.76 1zcvA1 THR 176 HB 0.03 0.06 -0.03 -0.04 4.32 4.34 1zcvA1 THR 176 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.06 1zcvA1 ASP 177 H -0.06 0.10 0.10 -0.55 8.40 7.99 1zcvA1 ASP 177 HA -0.06 -0.07 0.42 -0.75 4.63 4.17 1zcvA1 ASP 177 HB2 -0.01 -0.00 -0.13 -0.04 2.71 2.53 1zcvA1 ASP 177 HB3 -0.00 0.26 0.06 -0.04 2.70 2.98 1zcvA1 ILE 178 H -0.11 0.11 0.10 -0.55 8.25 7.80 1zcvA1 ILE 178 HA -0.30 0.18 0.24 -0.75 4.18 3.54 1zcvA1 ILE 178 HB -0.16 -0.01 0.10 -0.04 1.89 1.77 1zcvA1 ILE 178 HG12 -0.12 -0.02 0.01 -0.04 1.49 1.32 1zcvA1 ILE 178 HG13 -0.11 0.07 0.05 -0.04 1.21 1.18 1zcvA1 ILE 178 HG23 -0.07 -0.00 -0.06 -0.04 0.93 0.76 1zcvA1 ILE 178 HD13 -0.37 0.01 0.02 -0.04 0.88 0.50 1zcvA1 ARG 179 H -0.04 -0.02 -0.39 -0.55 8.46 7.46 1zcvA1 ARG 179 HA -0.01 0.12 0.37 -0.75 4.34 4.07 1zcvA1 ARG 179 HB2 -0.00 -0.02 -0.05 -0.04 1.90 1.79 1zcvA1 ARG 179 HB3 -0.01 0.05 -0.02 -0.04 1.80 1.79 1zcvA1 ARG 179 HG2 -0.02 -0.10 -0.01 -0.04 1.67 1.49 1zcvA1 ARG 179 HG3 -0.01 -0.00 -0.01 -0.04 1.67 1.60 1zcvA1 ARG 179 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1zcvA1 ARG 179 HD3 -0.01 0.05 -0.02 -0.04 3.22 3.20 1zcvA1 LYS 180 H 0.01 0.46 -0.24 -0.55 8.42 8.09 1zcvA1 LYS 180 HA 0.08 0.05 0.67 -0.75 4.32 4.36 1zcvA1 LYS 180 HB2 0.07 0.24 0.16 -0.04 1.87 2.29 1zcvA1 LYS 180 HB3 0.22 0.15 0.27 -0.04 1.79 2.38 1zcvA1 LYS 180 HG2 0.05 0.05 -0.23 -0.04 1.46 1.29 1zcvA1 LYS 180 HG3 0.04 -0.17 -0.13 -0.04 1.46 1.17 1zcvA1 LYS 180 HD2 0.07 0.02 -0.04 -0.04 1.69 1.70 1zcvA1 LYS 180 HD3 0.11 0.01 -0.03 -0.04 1.68 1.73 1zcvA1 LYS 180 HE2 0.05 0.08 -0.51 -0.04 2.99 2.56 1zcvA1 LYS 180 HE3 0.04 -0.10 -0.14 -0.04 2.99 2.76 1zcvA1 HIS 181 H 0.13 0.33 -0.52 -0.55 8.41 7.80 1zcvA1 HIS 181 HA 0.40 0.22 0.79 -0.75 4.63 5.28 1zcvA1 HIS 181 HB2 -0.10 0.20 0.22 -0.04 3.26 3.54 1zcvA1 HIS 181 HB3 0.02 -0.09 0.02 -0.04 3.20 3.11 1zcvA1 HIS 181 HD2 -0.93 0.08 -0.17 -0.04 6.97 5.90 1zcvA1 HIS 181 HE1 -0.50 -0.03 -0.00 -0.04 7.75 7.18 1zcvA1 LEU 182 H 0.24 0.44 -0.24 -0.55 8.37 8.27 1zcvA1 LEU 182 HA 0.01 0.13 0.43 -0.75 4.35 4.16 1zcvA1 LEU 182 HB2 0.12 -0.12 -0.33 -0.04 1.64 1.27 1zcvA1 LEU 182 HB3 -0.03 0.02 -0.11 -0.04 1.64 1.48 1zcvA1 LEU 182 HG 0.03 -0.01 -0.39 -0.04 1.64 1.23 1zcvA1 LEU 182 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.68 1zcvA1 LEU 182 HD23 -0.18 0.02 -0.11 -0.04 0.89 0.59 1zcvA1 PRO 183 HA 0.18 0.07 0.44 -0.51 4.44 4.62 1zcvA1 PRO 183 HB2 0.42 -0.07 0.03 -0.04 2.28 2.61 1zcvA1 PRO 183 HB3 0.17 0.01 0.09 -0.04 2.02 2.25 1zcvA1 PRO 183 HG2 0.21 0.04 0.05 -0.04 2.03 2.29 1zcvA1 PRO 183 HG3 0.11 0.10 0.07 -0.04 2.03 2.27 1zcvA1 PRO 183 HD2 -0.08 0.04 0.15 -0.04 3.68 3.75 1zcvA1 PRO 183 HD3 0.02 0.30 0.21 -0.04 3.65 4.14 1zcvA1 PHE 184 H 0.29 0.17 0.16 -0.55 8.34 8.40 1zcvA1 PHE 184 HA 0.10 0.16 0.35 -0.75 4.62 4.49 1zcvA1 PHE 184 HB2 0.05 0.07 0.14 -0.04 3.15 3.38 1zcvA1 PHE 184 HB3 0.03 -0.02 0.03 -0.04 3.06 3.06 1zcvA1 PHE 184 HD2 0.06 0.07 0.00 -0.04 7.28 7.37 1zcvA1 PHE 184 HE2 0.03 0.04 0.07 -0.04 7.38 7.48 1zcvA1 PHE 184 HZ -0.01 -0.12 0.14 -0.04 7.32 7.28 1zcvA1 ILE 185 H 0.12 0.11 -0.39 -0.55 8.25 7.53 1zcvA1 ILE 185 HA -0.17 0.06 0.38 -0.75 4.18 3.70 1zcvA1 ILE 185 HB -0.15 0.04 0.00 -0.04 1.89 1.74 1zcvA1 ILE 185 HG12 0.05 -0.11 -0.08 -0.04 1.49 1.31 1zcvA1 ILE 185 HG13 -0.21 0.05 -0.25 -0.04 1.21 0.76 1zcvA1 ILE 185 HG23 0.02 0.00 -0.15 -0.04 0.93 0.76 1zcvA1 ILE 185 HD13 -0.08 0.05 -0.06 -0.04 0.88 0.75 1zcvA1 TYR 186 H 0.20 0.58 -0.55 -0.55 8.29 7.97 1zcvA1 TYR 186 HA -0.04 0.07 0.68 -0.75 4.56 4.52 1zcvA1 TYR 186 HB2 0.03 0.23 -0.06 -0.04 3.06 3.22 1zcvA1 TYR 186 HB3 0.00 -0.02 0.05 -0.04 2.98 2.96 1zcvA1 TYR 186 HD2 0.02 0.01 -0.02 -0.04 7.15 7.11 1zcvA1 TYR 186 HE2 0.02 -0.03 -0.03 -0.04 6.85 6.77 1zcvA1 ASN 187 H -0.08 0.43 -0.43 -0.55 8.53 7.91 1zcvA1 ASN 187 HA -0.05 0.02 0.17 -0.75 4.76 4.15 1zcvA1 ASN 187 HB2 0.08 0.17 -0.14 -0.04 2.88 2.94 1zcvA1 ASN 187 HB3 0.12 0.01 0.05 -0.04 2.79 2.93 1zcvA1 ASN 187 HD21 0.14 -0.28 -0.05 -0.04 7.03 6.79 1zcvA1 ASN 187 HD22 0.14 0.17 0.05 -0.04 7.74 8.05 1zcvA1 LEU 188 H -0.26 0.60 0.11 -0.55 8.37 8.27 1zcvA1 LEU 188 HA -1.10 0.06 0.59 -0.75 4.35 3.14 1zcvA1 LEU 188 HB2 -0.37 0.02 0.18 -0.04 1.64 1.43 1zcvA1 LEU 188 HB3 -0.37 -0.01 0.25 -0.04 1.64 1.47 1zcvA1 LEU 188 HG -0.26 0.00 -0.20 -0.04 1.64 1.14 1zcvA1 LEU 188 HD13 -0.50 -0.02 -0.08 -0.04 0.93 0.29 1zcvA1 LEU 188 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1zcvA1 SER 189 H -0.36 0.20 0.28 -0.55 8.46 8.02 1zcvA1 SER 189 HA -0.08 0.14 0.58 -0.75 4.49 4.37 1zcvA1 SER 189 HB2 0.14 0.16 0.22 -0.04 3.95 4.43 1zcvA1 SER 189 HB3 0.24 -0.00 0.26 -0.04 3.93 4.38 1zcvA1 SER 190 H -0.14 0.61 0.42 -0.55 8.46 8.79 1zcvA1 SER 190 HA -0.13 0.10 0.40 -0.75 4.49 4.11 1zcvA1 SER 190 HB2 0.10 0.03 0.07 -0.04 3.95 4.11 1zcvA1 SER 190 HB3 -0.24 0.07 0.05 -0.04 3.93 3.76 1zcvA1 ILE 191 H -0.03 0.04 -0.17 -0.55 8.25 7.55 1zcvA1 ILE 191 HA -0.27 0.14 0.41 -0.75 4.18 3.71 1zcvA1 ILE 191 HB -0.03 -0.05 0.06 -0.04 1.89 1.84 1zcvA1 ILE 191 HG12 0.14 0.08 -0.05 -0.04 1.49 1.62 1zcvA1 ILE 191 HG13 0.04 -0.08 -0.01 -0.04 1.21 1.11 1zcvA1 ILE 191 HG23 -0.12 0.02 -0.11 -0.04 0.93 0.67 1zcvA1 ILE 191 HD13 0.03 0.00 -0.05 -0.04 0.88 0.82 1zcvA1 SER 192 H -0.01 0.09 -0.18 -0.55 8.46 7.82 1zcvA1 SER 192 HA 0.14 -0.02 0.35 -0.75 4.49 4.22 1zcvA1 SER 192 HB2 0.19 0.18 0.11 -0.04 3.95 4.38 1zcvA1 SER 192 HB3 0.21 0.03 0.04 -0.04 3.93 4.17 1zcvA1 ILE 193 H -0.10 0.26 -0.49 -0.55 8.25 7.37 1zcvA1 ILE 193 HA -0.30 0.04 0.35 -0.75 4.18 3.52 1zcvA1 ILE 193 HB -0.14 0.16 0.11 -0.04 1.89 1.98 1zcvA1 ILE 193 HG12 -0.27 -0.02 -0.04 -0.04 1.49 1.11 1zcvA1 ILE 193 HG13 -0.16 0.15 -0.04 -0.04 1.21 1.11 1zcvA1 ILE 193 HG23 -1.11 -0.01 -0.15 -0.04 0.93 -0.38 1zcvA1 ILE 193 HD13 -0.21 -0.02 -0.09 -0.04 0.88 0.52 1zcvA1 TYR 194 H -0.10 0.32 -0.08 -0.55 8.29 7.88 1zcvA1 TYR 194 HA -0.05 0.11 0.56 -0.75 4.56 4.43 1zcvA1 TYR 194 HB2 0.01 -0.02 0.12 -0.04 3.06 3.13 1zcvA1 TYR 194 HB3 -0.00 -0.04 0.07 -0.04 2.98 2.97 1zcvA1 TYR 194 HD2 0.01 0.05 -0.15 -0.04 7.15 7.02 1zcvA1 TYR 194 HE2 0.02 -0.06 -0.06 -0.04 6.85 6.72 1zcvA1 SER 195 H -0.33 0.29 -0.30 -0.55 8.46 7.57 1zcvA1 SER 195 HA -0.09 0.13 0.71 -0.75 4.49 4.48 1zcvA1 SER 195 HB2 -0.03 -0.09 0.11 -0.04 3.95 3.90 1zcvA1 SER 195 HB3 -0.29 -0.04 -0.01 -0.04 3.93 3.55 1zcvA1 TYR 196 H 0.24 0.31 0.07 -0.55 8.29 8.35 1zcvA1 TYR 196 HA 0.03 0.08 0.63 -0.75 4.56 4.54 1zcvA1 TYR 196 HB2 0.07 0.13 0.26 -0.04 3.06 3.47 1zcvA1 TYR 196 HB3 0.07 -0.12 0.14 -0.04 2.98 3.03 1zcvA1 TYR 196 HD2 -0.00 -0.01 0.07 -0.04 7.15 7.16 1zcvA1 TYR 196 HE2 -0.01 0.00 -0.01 -0.04 6.85 6.78 1zcvA1 LEU 197 H 0.04 0.44 0.06 -0.55 8.37 8.35 1zcvA1 LEU 197 HA 0.18 0.14 0.32 -0.75 4.35 4.24 1zcvA1 LEU 197 HB2 0.06 0.15 0.08 -0.04 1.64 1.89 1zcvA1 LEU 197 HB3 0.06 -0.02 0.10 -0.04 1.64 1.75 1zcvA1 LEU 197 HG 0.10 -0.05 -0.05 -0.04 1.64 1.60 1zcvA1 LEU 197 HD13 0.17 0.01 0.02 -0.04 0.93 1.09 1zcvA1 LEU 197 HD23 0.07 0.01 0.02 -0.04 0.89 0.95 1zcvA1 PRO 198 HA 0.03 0.10 0.40 -0.51 4.44 4.46 1zcvA1 PRO 198 HB2 0.09 -0.04 0.08 -0.04 2.28 2.36 1zcvA1 PRO 198 HB3 0.04 0.07 0.06 -0.04 2.02 2.14 1zcvA1 PRO 198 HG2 0.05 0.06 0.07 -0.04 2.03 2.17 1zcvA1 PRO 198 HG3 0.04 0.07 0.07 -0.04 2.03 2.17 1zcvA1 PRO 198 HD2 0.10 0.03 -0.02 -0.04 3.68 3.75 1zcvA1 PRO 198 HD3 0.05 0.13 0.18 -0.04 3.65 3.97 1zcvA1 ALA 199 H 0.16 0.14 -0.15 -0.55 8.40 8.00 1zcvA1 ALA 199 HA 0.09 0.06 0.37 -0.75 4.34 4.11 1zcvA1 ALA 199 HB3 0.25 0.03 0.06 -0.04 1.41 1.71 1zcvA1 PHE 200 H 0.29 0.52 -0.17 -0.55 8.34 8.43 1zcvA1 PHE 200 HA 0.11 -0.06 0.47 -0.75 4.62 4.39 1zcvA1 PHE 200 HB2 0.09 0.03 0.10 -0.04 3.15 3.33 1zcvA1 PHE 200 HB3 0.04 0.16 0.17 -0.04 3.06 3.38 1zcvA1 PHE 200 HD2 -0.00 0.01 -0.03 -0.04 7.28 7.22 1zcvA1 PHE 200 HE2 -0.26 0.04 -0.04 -0.04 7.38 7.08 1zcvA1 PHE 200 HZ -0.40 0.01 -0.09 -0.04 7.32 6.80 1zcvA1 LYS 201 H 0.08 0.72 -0.02 -0.55 8.42 8.65 1zcvA1 LYS 201 HA -0.23 -0.01 0.36 -0.75 4.32 3.69 1zcvA1 LYS 201 HB2 -0.03 0.13 0.18 -0.04 1.87 2.10 1zcvA1 LYS 201 HB3 -0.06 -0.05 0.04 -0.04 1.79 1.68 1zcvA1 LYS 201 HG2 0.07 -0.05 0.05 -0.04 1.46 1.49 1zcvA1 LYS 201 HG3 0.13 0.19 0.11 -0.04 1.46 1.85 1zcvA1 LYS 201 HD2 0.04 -0.06 -0.12 -0.04 1.69 1.51 1zcvA1 LYS 201 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.62 1zcvA1 LYS 201 HE2 0.07 0.00 0.00 -0.04 2.99 3.03 1zcvA1 LYS 201 HE3 0.09 -0.01 -0.03 -0.04 2.99 3.00 1zcvA1 ALA 202 H -0.23 0.29 -0.47 -0.55 8.40 7.43 1zcvA1 ALA 202 HA -0.33 0.10 0.64 -0.75 4.34 4.01 1zcvA1 ALA 202 HB3 -0.76 -0.01 0.08 -0.04 1.41 0.67 1zcvA1 PHE 203 H -0.22 0.40 0.12 -0.55 8.34 8.09 1zcvA1 PHE 203 HA -0.04 0.22 1.02 -0.75 4.62 5.07 1zcvA1 PHE 203 HB2 0.05 0.00 0.00 -0.04 3.15 3.16 1zcvA1 PHE 203 HB3 0.02 -0.05 0.08 -0.04 3.06 3.07 1zcvA1 PHE 203 HD2 0.03 0.04 -0.01 -0.04 7.28 7.30 1zcvA1 PHE 203 HE2 0.02 -0.03 -0.02 -0.04 7.38 7.31 1zcvA1 PHE 203 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 1zcvA1 GLY 204 H -0.28 0.75 0.26 -0.55 8.43 8.62 1zcvA1 GLY 204 HA2 0.02 -0.05 0.35 -0.51 4.01 3.82 1zcvA1 GLY 204 HA3 -1.07 0.10 0.35 -0.51 4.01 2.88 1zcvA1 ALA 205 H -0.18 0.19 -0.40 -0.55 8.40 7.47 1zcvA1 ALA 205 HA 0.01 0.07 0.42 -0.75 4.34 4.09 1zcvA1 ALA 205 HB3 -0.04 0.02 0.01 -0.04 1.41 1.36 1zcvA1 ASN 206 H 0.01 0.40 -0.34 -0.55 8.53 8.06 1zcvA1 ASN 206 HA -0.00 0.17 0.62 -0.75 4.76 4.79 1zcvA1 ASN 206 HB2 0.04 0.08 0.06 -0.04 2.88 3.02 1zcvA1 ASN 206 HB3 -0.00 -0.05 0.11 -0.04 2.79 2.80 1zcvA1 ASN 206 HD21 0.06 -0.01 0.01 -0.04 7.03 7.05 1zcvA1 ASN 206 HD22 0.08 -0.04 0.03 -0.04 7.74 7.76 1zcvA1 ALA 207 H 0.03 0.36 -0.41 -0.55 8.40 7.83 1zcvA1 ALA 207 HA -0.10 -0.11 0.42 -0.75 4.34 3.80 1zcvA1 ALA 207 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 1zcvA1 LYS 208 H -0.22 0.50 0.38 -0.55 8.42 8.52 1zcvA1 LYS 208 HA -0.17 0.17 0.84 -0.75 4.32 4.40 1zcvA1 LYS 208 HB2 -0.50 0.02 0.04 -0.04 1.87 1.39 1zcvA1 LYS 208 HB3 -0.28 -0.03 -0.00 -0.04 1.79 1.44 1zcvA1 LYS 208 HG2 -0.21 0.05 -0.14 -0.04 1.46 1.11 1zcvA1 LYS 208 HG3 -0.33 0.13 -0.08 -0.04 1.46 1.14 1zcvA1 LYS 208 HD2 -1.28 -0.08 -0.09 -0.04 1.69 0.20 1zcvA1 LYS 208 HD3 -0.32 0.04 -0.06 -0.04 1.68 1.30 1zcvA1 LYS 208 HE2 -0.15 0.10 -0.04 -0.04 2.99 2.86 1zcvA1 LYS 208 HE3 -0.21 -0.07 -0.04 -0.04 2.99 2.63 1zcvA1 VAL 209 H -0.19 0.39 0.27 -0.55 8.24 8.15 1zcvA1 VAL 209 HA -0.11 0.32 0.92 -0.75 4.13 4.51 1zcvA1 VAL 209 HB -0.07 -0.09 -0.43 -0.04 2.12 1.50 1zcvA1 VAL 209 HG13 -0.06 -0.02 -0.27 -0.04 0.97 0.59 1zcvA1 VAL 209 HG23 -0.03 -0.00 -0.19 -0.04 0.95 0.69 1zcvA1 VAL 210 H -0.17 0.62 0.26 -0.55 8.24 8.41 1zcvA1 VAL 210 HA -0.39 0.23 0.94 -0.75 4.13 4.15 1zcvA1 VAL 210 HB -0.45 -0.00 0.05 -0.04 2.12 1.67 1zcvA1 VAL 210 HG13 -0.87 -0.02 -0.17 -0.04 0.97 -0.13 1zcvA1 VAL 210 HG23 -1.01 0.01 -0.16 -0.04 0.95 -0.25 1zcvA1 HIS 211 H -0.23 0.80 0.14 -0.55 8.41 8.58 1zcvA1 HIS 211 HA -0.09 0.19 0.85 -0.75 4.63 4.83 1zcvA1 HIS 211 HB2 -0.07 0.03 -0.28 -0.04 3.26 2.91 1zcvA1 HIS 211 HB3 -0.09 -0.09 -0.08 -0.04 3.20 2.89 1zcvA1 HIS 211 HD2 0.06 0.07 -0.10 -0.04 6.97 6.95 1zcvA1 HIS 211 HE1 0.14 -0.04 -0.11 -0.04 7.75 7.69 1zcvA1 PHE 212 H 0.17 0.71 0.22 -0.55 8.34 8.89 1zcvA1 PHE 212 HA -0.04 -0.05 0.69 -0.75 4.62 4.46 1zcvA1 PHE 212 HB2 -0.12 0.07 0.27 -0.04 3.15 3.33 1zcvA1 PHE 212 HB3 -0.19 0.05 0.09 -0.04 3.06 2.97 1zcvA1 PHE 212 HD2 -0.01 0.11 -0.08 -0.04 7.28 7.25 1zcvA1 PHE 212 HE2 0.16 -0.01 -0.17 -0.04 7.38 7.32 1zcvA1 PHE 212 HZ 0.20 0.08 -0.35 -0.04 7.32 7.22 1zcvA1 LEU 213 H -0.04 0.02 0.31 -0.55 8.37 8.12 1zcvA1 LEU 213 HA -0.07 0.21 0.78 -0.75 4.35 4.51 1zcvA1 LEU 213 HB2 -0.08 -0.14 0.11 -0.04 1.64 1.50 1zcvA1 LEU 213 HB3 -0.07 -0.06 0.13 -0.04 1.64 1.60 1zcvA1 LEU 213 HG -0.58 0.08 -0.15 -0.04 1.64 0.94 1zcvA1 LEU 213 HD13 -0.14 -0.02 0.04 -0.04 0.93 0.76 1zcvA1 LEU 213 HD23 -0.46 0.03 -0.08 -0.04 0.89 0.34 1zcvA1 GLY 214 H -0.00 0.05 0.10 -0.55 8.43 8.03 1zcvA1 GLY 214 HA2 0.03 -0.00 0.33 -0.51 4.01 3.85 1zcvA1 GLY 214 HA3 0.04 0.17 0.67 -0.51 4.01 4.38 1zcvA1 GLN 215 H 0.00 0.10 0.11 -0.55 8.47 8.14 1zcvA1 GLN 215 HA -0.01 0.06 0.39 -0.75 4.36 4.05 1zcvA1 GLN 215 HB2 -0.02 -0.02 0.16 -0.04 2.15 2.22 1zcvA1 GLN 215 HB3 -0.04 0.04 -0.04 -0.04 2.02 1.94 1zcvA1 GLN 215 HG2 -0.01 0.04 0.03 -0.04 2.40 2.42 1zcvA1 GLN 215 HG3 0.00 0.01 0.04 -0.04 2.39 2.40 1zcvA1 GLN 215 HE21 0.02 0.00 -0.04 -0.04 6.97 6.90 1zcvA1 GLN 215 HE22 0.02 0.03 -0.08 -0.04 7.69 7.62 1zcvA1 THR 216 H -0.08 0.04 -0.08 -0.55 8.28 7.61 1zcvA1 THR 216 HA -0.24 0.03 0.51 -0.75 4.39 3.94 1zcvA1 THR 216 HB -0.16 0.01 0.04 -0.04 4.32 4.16 1zcvA1 THR 216 HG23 -0.71 0.05 -0.15 -0.04 1.22 0.37 1zcvA1 LYS 217 H -0.48 0.08 0.16 -0.55 8.42 7.62 1zcvA1 LYS 217 HA -0.59 0.27 0.58 -0.75 4.32 3.83 1zcvA1 LYS 217 HB2 -1.77 -0.10 0.05 -0.04 1.87 0.01 1zcvA1 LYS 217 HB3 -2.60 -0.01 0.11 -0.04 1.79 -0.76 1zcvA1 LYS 217 HG2 -0.37 0.16 -0.03 -0.04 1.46 1.18 1zcvA1 LYS 217 HG3 -0.52 -0.11 -0.01 -0.04 1.46 0.78 1zcvA1 LYS 217 HD2 -0.45 -0.04 0.03 -0.04 1.69 1.19 1zcvA1 LYS 217 HD3 -0.30 0.14 -0.25 -0.04 1.68 1.24 1zcvA1 LYS 217 HE2 0.03 0.09 -0.06 -0.04 2.99 3.00 1zcvA1 LYS 217 HE3 0.24 -0.16 -0.01 -0.04 2.99 3.01 1zcvA1 PRO 218 HA -0.52 0.09 0.38 -0.51 4.44 3.89 1zcvA1 PRO 218 HB2 -2.86 0.01 0.05 -0.04 2.28 -0.56 1zcvA1 PRO 218 HB3 -2.08 0.06 0.06 -0.04 2.02 0.02 1zcvA1 PRO 218 HG2 -1.63 0.11 0.06 -0.04 2.03 0.53 1zcvA1 PRO 218 HG3 -2.05 0.04 0.06 -0.04 2.03 0.04 1zcvA1 PRO 218 HD2 -1.72 0.06 0.20 -0.04 3.68 2.18 1zcvA1 PRO 218 HD3 -0.82 0.22 0.22 -0.04 3.65 3.22 1zcvA1 TRP 219 H -1.22 0.10 -0.20 -0.55 7.97 6.11 1zcvA1 TRP 219 HA -0.37 0.16 0.39 -0.75 4.62 4.04 1zcvA1 TRP 219 HB2 -0.19 0.03 0.11 -0.04 3.23 3.14 1zcvA1 TRP 219 HB3 -0.43 0.02 0.06 -0.04 3.23 2.84 1zcvA1 TRP 219 HD1 -0.14 0.05 -0.18 -0.04 7.22 6.91 1zcvA1 TRP 219 HE1 -0.27 -0.03 -0.07 -0.04 10.20 9.78 1zcvA1 TRP 219 HE3 -0.51 0.03 0.00 -0.04 7.59 7.06 1zcvA1 TRP 219 HZ2 -1.46 -0.05 -0.09 -0.04 7.44 5.81 1zcvA1 TRP 219 HZ3 0.00 0.15 0.12 -0.04 7.13 7.36 1zcvA1 TRP 219 HH2 -0.35 -0.01 -0.06 -0.04 7.19 6.73 1zcvA1 ASN 220 H -0.41 0.43 -0.66 -0.55 8.53 7.34 1zcvA1 ASN 220 HA 0.00 0.12 0.68 -0.75 4.76 4.81 1zcvA1 ASN 220 HB2 -0.43 0.17 0.05 -0.04 2.88 2.63 1zcvA1 ASN 220 HB3 -0.26 -0.01 0.10 -0.04 2.79 2.58 1zcvA1 ASN 220 HD21 0.09 -0.05 -0.05 -0.04 7.03 6.98 1zcvA1 ASN 220 HD22 0.06 0.13 -0.07 -0.04 7.74 7.81 1zcvA1 TYR 221 H 0.26 0.36 -0.21 -0.55 8.29 8.15 1zcvA1 TYR 221 HA -0.04 0.12 0.75 -0.75 4.56 4.64 1zcvA1 TYR 221 HB2 0.15 0.14 0.05 -0.04 3.06 3.35 1zcvA1 TYR 221 HB3 -0.09 -0.04 0.03 -0.04 2.98 2.84 1zcvA1 TYR 221 HD2 -0.14 0.09 0.02 -0.04 7.15 7.07 1zcvA1 TYR 221 HE2 -0.16 0.03 -0.26 -0.04 6.85 6.43 1zcvA1 THR 222 H 0.03 0.15 0.19 -0.55 8.28 8.10 1zcvA1 THR 222 HA -0.14 0.18 0.77 -0.75 4.39 4.45 1zcvA1 THR 222 HB -0.05 -0.08 0.15 -0.04 4.32 4.30 1zcvA1 THR 222 HG23 -0.08 0.00 -0.13 -0.04 1.22 0.98 1zcvA1 TYR 223 H -0.43 0.24 0.10 -0.55 8.29 7.65 1zcvA1 TYR 223 HA -0.43 0.16 0.90 -0.75 4.56 4.43 1zcvA1 TYR 223 HB2 -2.05 0.03 -0.24 -0.04 3.06 0.76 1zcvA1 TYR 223 HB3 -1.20 0.02 0.01 -0.04 2.98 1.76 1zcvA1 TYR 223 HD2 -0.11 -0.05 -0.34 -0.04 7.15 6.61 1zcvA1 TYR 223 HE2 0.13 0.07 -0.35 -0.04 6.85 6.65 1zcvA1 ASP 224 H -0.43 0.61 0.13 -0.55 8.40 8.16 1zcvA1 ASP 224 HA -0.22 0.08 0.62 -0.75 4.63 4.36 1zcvA1 ASP 224 HB2 -0.18 0.08 0.09 -0.04 2.71 2.65 1zcvA1 ASP 224 HB3 -0.26 0.01 0.21 -0.04 2.70 2.62 1zcvA1 THR 225 H -0.16 0.24 0.19 -0.55 8.28 7.99 1zcvA1 THR 225 HA -0.24 0.13 0.33 -0.75 4.39 3.85 1zcvA1 THR 225 HB 0.05 0.07 0.06 -0.04 4.32 4.46 1zcvA1 THR 225 HG23 0.15 0.03 0.03 -0.04 1.22 1.39 1zcvA1 LYS 226 H -0.12 -0.02 -0.23 -0.55 8.42 7.49 1zcvA1 LYS 226 HA -0.04 0.20 0.59 -0.75 4.32 4.31 1zcvA1 LYS 226 HB2 -0.05 0.01 0.05 -0.04 1.87 1.85 1zcvA1 LYS 226 HB3 -0.07 -0.10 0.08 -0.04 1.79 1.66 1zcvA1 LYS 226 HG2 -0.04 0.05 -0.30 -0.04 1.46 1.12 1zcvA1 LYS 226 HG3 -0.03 0.04 -0.01 -0.04 1.46 1.42 1zcvA1 LYS 226 HD2 -0.03 -0.00 -0.02 -0.04 1.69 1.60 1zcvA1 LYS 226 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.53 1zcvA1 LYS 226 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.88 1zcvA1 LYS 226 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 1zcvA1 THR 227 H -0.13 -0.01 -0.07 -0.55 8.28 7.52 1zcvA1 THR 227 HA -0.06 0.17 0.54 -0.75 4.39 4.28 1zcvA1 THR 227 HB -0.07 0.05 0.04 -0.04 4.32 4.30 1zcvA1 THR 227 HG23 -0.06 -0.01 -0.02 -0.04 1.22 1.09 1zcvA1 LYS 228 H -0.23 0.08 -0.48 -0.55 8.42 7.24 1zcvA1 LYS 228 HA -0.33 0.03 0.20 -0.75 4.32 3.47 1zcvA1 LYS 228 HB2 0.02 0.15 -0.07 -0.04 1.87 1.93 1zcvA1 LYS 228 HB3 0.15 -0.05 0.13 -0.04 1.79 1.98 1zcvA1 LYS 228 HG2 0.08 0.01 -0.05 -0.04 1.46 1.46 1zcvA1 LYS 228 HG3 -0.00 0.10 -0.34 -0.04 1.46 1.18 1zcvA1 LYS 228 HD2 0.04 -0.01 -0.07 -0.04 1.69 1.61 1zcvA1 LYS 228 HD3 0.10 -0.04 -0.02 -0.04 1.68 1.68 1zcvA1 LYS 228 HE2 0.07 0.00 -0.00 -0.04 2.99 3.02 1zcvA1 LYS 228 HE3 0.03 0.04 -0.02 -0.04 2.99 3.00 1zcvA1 SER 229 H -0.41 0.23 -0.02 -0.55 8.46 7.71 1zcvA1 SER 229 HA 0.13 0.08 0.58 -0.75 4.49 4.52 1zcvA1 SER 229 HB2 -0.02 0.18 -0.28 -0.04 3.95 3.79 1zcvA1 SER 229 HB3 -0.08 -0.09 -0.14 -0.04 3.93 3.58 1zcvA1 VAL 230 H 0.06 0.11 0.06 -0.55 8.24 7.91 1zcvA1 VAL 230 HA -0.10 0.15 0.69 -0.75 4.13 4.11 1zcvA1 VAL 230 HB -0.08 0.07 0.05 -0.04 2.12 2.12 1zcvA1 VAL 230 HG13 -0.18 -0.01 -0.18 -0.04 0.97 0.56 1zcvA1 VAL 230 HG23 -0.12 -0.01 -0.06 -0.04 0.95 0.72 1zcvA1 ARG 231 H -0.05 0.47 0.33 -0.55 8.46 8.65 1zcvA1 ARG 231 HA -0.04 0.12 0.70 -0.75 4.34 4.36 1zcvA1 ARG 231 HB2 -0.06 0.01 0.06 -0.04 1.90 1.87 1zcvA1 ARG 231 HB3 -0.02 -0.03 0.13 -0.04 1.80 1.83 1zcvA1 ARG 231 HG2 -0.02 -0.08 -0.11 -0.04 1.67 1.42 1zcvA1 ARG 231 HG3 -0.04 0.01 0.05 -0.04 1.67 1.66 1zcvA1 ARG 231 HD2 -0.04 0.00 -0.02 -0.04 3.22 3.13 1zcvA1 ARG 231 HD3 -0.03 0.00 -0.03 -0.04 3.22 3.13 1zcvA1 SER 232 H -0.02 0.15 0.08 -0.55 8.46 8.13 1zcvA1 SER 232 HA 0.02 0.16 0.39 -0.75 4.49 4.31 1zcvA1 SER 232 HB2 -0.01 0.04 0.09 -0.04 3.95 4.03 1zcvA1 SER 232 HB3 -0.01 0.06 0.08 -0.04 3.93 4.01 1zcvA1 MET 239 HA -0.04 -0.07 0.18 -0.75 4.52 3.83 1zcvA1 MET 239 HB2 -0.04 0.02 -0.15 -0.04 2.15 1.94 1zcvA1 MET 239 HB3 -0.03 -0.01 0.18 -0.04 2.03 2.13 1zcvA1 MET 239 HG2 -0.03 -0.01 -0.46 -0.04 2.63 2.09 1zcvA1 MET 239 HG3 -0.09 -0.01 1.69 -0.04 2.56 4.11 1zcvA1 MET 239 HE3 0.01 0.01 0.12 -0.04 2.10 2.19 1zcvA1 THR 240 H 0.05 0.23 0.11 -0.55 8.28 8.12 1zcvA1 THR 240 HA 0.04 0.17 0.78 -0.75 4.39 4.63 1zcvA1 THR 240 HB 0.06 0.02 0.07 -0.04 4.32 4.42 1zcvA1 THR 240 HG23 0.12 0.01 -0.05 -0.04 1.22 1.27 1zcvA1 HIS 241 H 0.08 0.06 -0.25 -0.55 8.41 7.76 1zcvA1 HIS 241 HA -0.03 0.17 0.54 -0.75 4.63 4.56 1zcvA1 HIS 241 HB2 -0.03 0.10 -0.35 -0.04 3.26 2.94 1zcvA1 HIS 241 HB3 -0.05 -0.05 0.10 -0.04 3.20 3.15 1zcvA1 HIS 241 HD2 -0.69 -0.16 -0.01 -0.04 6.97 6.07 1zcvA1 HIS 241 HE1 0.19 0.05 -0.03 -0.04 7.75 7.91 1zcvA1 PRO 242 HA -0.01 0.07 0.44 -0.51 4.44 4.43 1zcvA1 PRO 242 HB2 -0.04 -0.03 0.05 -0.04 2.28 2.21 1zcvA1 PRO 242 HB3 -0.06 0.09 0.02 -0.04 2.02 2.04 1zcvA1 PRO 242 HG2 -0.08 0.05 -0.11 -0.04 2.03 1.85 1zcvA1 PRO 242 HG3 -0.05 0.13 -0.04 -0.04 2.03 2.03 1zcvA1 PRO 242 HD2 -0.11 0.20 -0.10 -0.04 3.68 3.63 1zcvA1 PRO 242 HD3 -0.03 0.22 -0.22 -0.04 3.65 3.58 1zcvA1 GLN 243 H -0.32 0.10 -0.66 -0.55 8.47 7.04 1zcvA1 GLN 243 HA -0.12 0.11 0.27 -0.75 4.36 3.86 1zcvA1 GLN 243 HB2 -0.82 0.00 -0.02 -0.04 2.15 1.28 1zcvA1 GLN 243 HB3 -0.36 0.08 -0.05 -0.04 2.02 1.65 1zcvA1 GLN 243 HG2 -0.30 0.04 -0.00 -0.04 2.40 2.10 1zcvA1 GLN 243 HG3 -0.75 -0.06 -0.01 -0.04 2.39 1.53 1zcvA1 GLN 243 HE21 -0.08 0.03 -0.01 -0.04 6.97 6.87 1zcvA1 GLN 243 HE22 -0.23 -0.00 -0.00 -0.04 7.69 7.41 1zcvA1 PHE 244 H -0.10 0.23 -0.22 -0.55 8.34 7.70 1zcvA1 PHE 244 HA 0.22 0.14 0.47 -0.75 4.62 4.70 1zcvA1 PHE 244 HB2 0.25 0.01 0.01 -0.04 3.15 3.38 1zcvA1 PHE 244 HB3 0.25 0.01 -0.04 -0.04 3.06 3.24 1zcvA1 PHE 244 HD2 0.13 0.02 -0.05 -0.04 7.28 7.35 1zcvA1 PHE 244 HE2 0.01 0.06 -0.07 -0.04 7.38 7.34 1zcvA1 PHE 244 HZ 0.34 0.12 -0.05 -0.04 7.32 7.68 1zcvA1 LEU 245 H 0.25 0.17 -0.19 -0.55 8.37 8.05 1zcvA1 LEU 245 HA 0.02 0.03 0.44 -0.75 4.35 4.09 1zcvA1 LEU 245 HB2 -0.03 0.12 0.14 -0.04 1.64 1.82 1zcvA1 LEU 245 HB3 -0.09 -0.01 -0.02 -0.04 1.64 1.48 1zcvA1 LEU 245 HG 0.06 -0.03 -0.00 -0.04 1.64 1.62 1zcvA1 LEU 245 HD13 -0.72 0.01 -0.05 -0.04 0.93 0.13 1zcvA1 LEU 245 HD23 -0.63 0.01 -0.02 -0.04 0.89 0.21 1zcvA1 ASN 246 H 0.14 0.58 -0.22 -0.55 8.53 8.49 1zcvA1 ASN 246 HA 0.27 -0.04 0.33 -0.75 4.76 4.58 1zcvA1 ASN 246 HB2 0.10 0.13 0.08 -0.04 2.88 3.14 1zcvA1 ASN 246 HB3 0.19 0.12 0.01 -0.04 2.79 3.07 1zcvA1 ASN 246 HD21 0.01 -0.07 -0.04 -0.04 7.03 6.89 1zcvA1 ASN 246 HD22 0.02 0.04 -0.08 -0.04 7.74 7.68 1zcvA1 VAL 247 H 0.24 0.34 -0.25 -0.55 8.24 8.01 1zcvA1 VAL 247 HA 0.16 0.07 0.45 -0.75 4.13 4.06 1zcvA1 VAL 247 HB 0.33 0.08 0.16 -0.04 2.12 2.64 1zcvA1 VAL 247 HG13 0.18 0.00 -0.13 -0.04 0.97 0.98 1zcvA1 VAL 247 HG23 0.18 0.09 0.03 -0.04 0.95 1.21 1zcvA1 TRP 248 H 0.41 0.50 -0.15 -0.55 7.97 8.18 1zcvA1 TRP 248 HA 0.03 0.05 0.33 -0.75 4.62 4.27 1zcvA1 TRP 248 HB2 0.00 0.08 0.11 -0.04 3.23 3.38 1zcvA1 TRP 248 HB3 -0.18 0.12 0.14 -0.04 3.23 3.26 1zcvA1 TRP 248 HD1 0.12 0.05 -0.08 -0.04 7.22 7.26 1zcvA1 TRP 248 HE1 0.10 0.09 0.04 -0.04 10.20 10.38 1zcvA1 TRP 248 HE3 -1.35 0.09 -0.45 -0.04 7.59 5.84 1zcvA1 TRP 248 HZ2 0.04 -0.05 -0.20 -0.04 7.44 7.20 1zcvA1 TRP 248 HZ3 -2.62 0.04 -0.15 -0.04 7.13 4.36 1zcvA1 TRP 248 HH2 -1.02 -0.02 -0.11 -0.04 7.19 6.00 1zcvA1 TRP 249 H 0.44 0.59 -0.19 -0.55 7.97 8.26 1zcvA1 TRP 249 HA 0.15 -0.02 0.43 -0.75 4.62 4.43 1zcvA1 TRP 249 HB2 -0.45 0.13 0.03 -0.04 3.23 2.90 1zcvA1 TRP 249 HB3 -1.74 -0.04 -0.14 -0.04 3.23 1.28 1zcvA1 TRP 249 HD1 -0.09 0.13 -0.05 -0.04 7.22 7.17 1zcvA1 TRP 249 HE1 -0.16 0.29 -0.01 -0.04 10.20 10.29 1zcvA1 TRP 249 HE3 0.11 -0.03 -0.02 -0.04 7.59 7.60 1zcvA1 TRP 249 HZ2 0.03 0.16 0.01 -0.04 7.44 7.60 1zcvA1 TRP 249 HZ3 0.47 -0.01 -0.03 -0.04 7.13 7.53 1zcvA1 TRP 249 HH2 0.19 0.02 0.01 -0.04 7.19 7.37 1zcvA1 ASP 250 H 0.12 0.50 -0.36 -0.55 8.40 8.11 1zcvA1 ASP 250 HA 0.16 0.01 0.46 -0.75 4.63 4.51 1zcvA1 ASP 250 HB2 0.17 0.10 0.12 -0.04 2.71 3.06 1zcvA1 ASP 250 HB3 0.09 0.12 0.17 -0.04 2.70 3.04 1zcvA1 ILE 251 H -0.03 0.54 -0.13 -0.55 8.25 8.09 1zcvA1 ILE 251 HA -0.07 0.06 0.48 -0.75 4.18 3.90 1zcvA1 ILE 251 HB -0.26 0.13 0.18 -0.04 1.89 1.90 1zcvA1 ILE 251 HG12 -0.06 -0.02 0.01 -0.04 1.49 1.38 1zcvA1 ILE 251 HG13 -0.02 0.16 0.07 -0.04 1.21 1.38 1zcvA1 ILE 251 HG23 -0.19 -0.00 -0.06 -0.04 0.93 0.64 1zcvA1 ILE 251 HD13 -0.04 -0.01 -0.02 -0.04 0.88 0.77 1zcvA1 PHE 252 H -0.21 0.52 -0.09 -0.55 8.34 8.01 1zcvA1 PHE 252 HA -0.40 -0.03 0.43 -0.75 4.62 3.87 1zcvA1 PHE 252 HB2 -1.27 0.09 0.09 -0.04 3.15 2.02 1zcvA1 PHE 252 HB3 -0.39 0.08 0.13 -0.04 3.06 2.84 1zcvA1 PHE 252 HD2 -0.29 0.05 -0.04 -0.04 7.28 6.96 1zcvA1 PHE 252 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.35 1zcvA1 PHE 252 HZ 0.02 -0.02 -0.02 -0.04 7.32 7.26 1zcvA1 THR 253 H 0.12 0.65 -0.18 -0.55 8.28 8.31 1zcvA1 THR 253 HA 0.03 -0.04 0.43 -0.75 4.39 4.06 1zcvA1 THR 253 HB 0.20 0.09 0.15 -0.04 4.32 4.73 1zcvA1 THR 253 HG23 0.19 -0.02 -0.08 -0.04 1.22 1.28 1zcvA1 THR 254 H 0.00 0.57 -0.12 -0.55 8.28 8.18 1zcvA1 THR 254 HA -0.01 0.06 0.55 -0.75 4.39 4.24 1zcvA1 THR 254 HB -0.03 0.01 0.18 -0.04 4.32 4.44 1zcvA1 THR 254 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.07 1zcvA1 SER 255 H -0.11 0.60 0.06 -0.55 8.46 8.46 1zcvA1 SER 255 HA -0.09 0.23 1.01 -0.75 4.49 4.88 1zcvA1 SER 255 HB2 -0.12 0.04 0.09 -0.04 3.95 3.91 1zcvA1 SER 255 HB3 -0.10 -0.01 0.03 -0.04 3.93 3.80 1zcvA1 VAL 256 H -0.23 0.31 0.14 -0.55 8.24 7.91 1zcvA1 VAL 256 HA -0.15 0.13 0.67 -0.75 4.13 4.02 1zcvA1 VAL 256 HB -0.57 0.06 0.23 -0.04 2.12 1.80 1zcvA1 VAL 256 HG13 -0.12 -0.02 -0.09 -0.04 0.97 0.70 1zcvA1 VAL 256 HG23 -0.16 0.03 -0.15 -0.04 0.95 0.63 1zcvA1 VAL 257 H -0.49 0.75 0.16 -0.55 8.24 8.11 1zcvA1 VAL 257 HA -0.29 -0.04 0.43 -0.75 4.13 3.47 1zcvA1 VAL 257 HB -0.18 0.21 0.15 -0.04 2.12 2.26 1zcvA1 VAL 257 HG13 -0.05 -0.03 -0.11 -0.04 0.97 0.74 1zcvA1 VAL 257 HG23 -0.62 0.03 -0.01 -0.04 0.95 0.31 1zcvA1 PRO 258 HA -0.06 0.01 0.39 -0.51 4.44 4.26 1zcvA1 PRO 258 HB2 -0.07 0.03 -0.04 -0.04 2.28 2.15 1zcvA1 PRO 258 HB3 -0.05 -0.00 0.06 -0.04 2.02 1.99 1zcvA1 PRO 258 HG2 -0.09 0.09 -0.22 -0.04 2.03 1.77 1zcvA1 PRO 258 HG3 -0.07 0.33 -0.03 -0.04 2.03 2.23 1zcvA1 PRO 258 HD2 -0.17 -0.06 -0.38 -0.04 3.68 3.03 1zcvA1 PRO 258 HD3 -0.09 0.23 0.03 -0.04 3.65 3.79 1zcvA1 LEU 259 H -0.10 0.28 -0.65 -0.55 8.37 7.35 1zcvA1 LEU 259 HA -0.11 0.05 0.47 -0.75 4.35 3.99 1zcvA1 LEU 259 HB2 -0.07 0.20 0.18 -0.04 1.64 1.91 1zcvA1 LEU 259 HB3 -0.05 0.16 0.23 -0.04 1.64 1.93 1zcvA1 LEU 259 HG 0.12 -0.09 -0.13 -0.04 1.64 1.50 1zcvA1 LEU 259 HD13 -0.06 -0.01 0.07 -0.04 0.93 0.89 1zcvA1 LEU 259 HD23 0.01 0.01 0.03 -0.04 0.89 0.89 1zcvA1 LEU 260 H -0.04 0.52 -0.05 -0.55 8.37 8.25 1zcvA1 LEU 260 HA 0.31 0.02 0.42 -0.75 4.35 4.34 1zcvA1 LEU 260 HB2 -0.01 0.18 0.16 -0.04 1.64 1.92 1zcvA1 LEU 260 HB3 0.07 -0.12 0.05 -0.04 1.64 1.61 1zcvA1 LEU 260 HG -0.00 0.21 0.06 -0.04 1.64 1.86 1zcvA1 LEU 260 HD13 -0.01 -0.04 -0.05 -0.04 0.93 0.79 1zcvA1 LEU 260 HD23 0.08 -0.04 -0.03 -0.04 0.89 0.86 1zcvA1 GLN 261 H -0.04 0.32 -0.57 -0.55 8.47 7.63 1zcvA1 GLN 261 HA 0.01 0.04 0.56 -0.75 4.36 4.22 1zcvA1 GLN 261 HB2 -0.05 0.20 0.06 -0.04 2.15 2.32 1zcvA1 GLN 261 HB3 -0.03 -0.07 0.06 -0.04 2.02 1.94 1zcvA1 GLN 261 HG2 -0.04 0.30 -0.05 -0.04 2.40 2.57 1zcvA1 GLN 261 HG3 -0.02 -0.04 -0.05 -0.04 2.39 2.24 1zcvA1 GLN 261 HE21 0.03 -0.06 -0.07 -0.04 6.97 6.83 1zcvA1 GLN 261 HE22 -0.00 0.02 -0.09 -0.04 7.69 7.58 1zcvA1 GLN 262 H -0.21 0.44 -0.28 -0.55 8.47 7.88 1zcvA1 GLN 262 HA -0.19 0.02 0.39 -0.75 4.36 3.83 1zcvA1 GLN 262 HB2 -0.92 0.12 0.09 -0.04 2.15 1.40 1zcvA1 GLN 262 HB3 -0.43 -0.07 0.08 -0.04 2.02 1.56 1zcvA1 GLN 262 HG2 -0.21 0.20 0.23 -0.04 2.40 2.58 1zcvA1 GLN 262 HG3 -0.27 -0.00 0.14 -0.04 2.39 2.21 1zcvA1 GLN 262 HE21 -0.09 -0.05 -0.00 -0.04 6.97 6.79 1zcvA1 GLN 262 HE22 -0.12 0.03 -0.02 -0.04 7.69 7.55 1zcvA1 PHE 263 H -0.16 0.26 -0.52 -0.55 8.34 7.36 1zcvA1 PHE 263 HA -0.01 0.13 0.60 -0.75 4.62 4.59 1zcvA1 PHE 263 HB2 -0.01 0.09 0.01 -0.04 3.15 3.19 1zcvA1 PHE 263 HB3 -0.01 -0.06 0.08 -0.04 3.06 3.03 1zcvA1 PHE 263 HD2 -0.01 0.03 0.00 -0.04 7.28 7.26 1zcvA1 PHE 263 HE2 -0.01 -0.01 -0.12 -0.04 7.38 7.20 1zcvA1 PHE 263 HZ -0.01 0.13 -0.23 -0.04 7.32 7.17 1zcvA1 GLY 264 H 0.03 0.46 -0.32 -0.55 8.43 8.06 1zcvA1 GLY 264 HA2 0.06 0.03 0.48 -0.51 4.01 4.07 1zcvA1 GLY 264 HA3 0.03 0.03 0.29 -0.51 4.01 3.86 1zcvA1 LEU 265 H 0.00 0.21 -0.55 -0.55 8.37 7.48 1zcvA1 LEU 265 HA 0.01 0.17 0.63 -0.75 4.35 4.40 1zcvA1 LEU 265 HB2 -0.03 0.14 0.05 -0.04 1.64 1.76 1zcvA1 LEU 265 HB3 -0.01 -0.03 0.04 -0.04 1.64 1.59 1zcvA1 LEU 265 HG -0.02 -0.01 -0.17 -0.04 1.64 1.40 1zcvA1 LEU 265 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.84 1zcvA1 LEU 265 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.77