============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 5 0.900 113.387 27.809 9.225 -99.200 -91.000 PHE 13 1.000 106.458 22.982 -1.192 -99.200 -91.000 HIS 18 0.900 91.334 18.990 5.632 -99.200 -91.000 PHE 28 1.000 99.348 12.469 19.680 -99.200 -91.000 HIS 29 0.900 96.455 10.157 11.525 -99.200 -91.000 TRP 32 1.040 106.006 6.777 15.943 -99.200 -91.000 TRP6 32 1.020 106.641 8.944 15.285 -99.200 -91.000 HIS 34 0.900 102.589 8.782 23.059 -99.200 -91.000 TYR 37 0.840 103.538 18.387 19.505 -99.200 -91.000 PHE 41 1.000 103.929 20.045 26.503 -99.200 -91.000 PHE 50 1.000 114.911 20.551 25.470 -99.200 -91.000 TYR 57 0.840 119.457 27.635 15.939 -99.200 -91.000 HIS 66 0.900 117.595 13.946 8.712 -99.200 -91.000 TYR 67 0.840 112.288 21.513 7.792 -99.200 -91.000 TYR 72 0.840 104.701 18.886 13.449 -99.200 -91.000 TYR 73 0.840 102.919 14.666 15.770 -99.200 -91.000 TYR 76 0.840 108.781 19.665 15.819 -99.200 -91.000 PHE 103 1.000 117.314 9.039 17.209 -99.200 -91.000 PHE 123 1.000 108.097 50.355 16.726 -99.200 -91.000 TYR 135 0.840 119.816 39.420 4.697 -99.200 -91.000 HIS 139 0.900 114.453 30.367 16.562 -99.200 -91.000 TYR 145 0.840 105.899 36.343 5.080 -99.200 -91.000 HIS 155 0.900 97.329 42.927 20.440 -99.200 -91.000 TRP 161 1.040 105.615 35.929 25.661 -99.200 -91.000 TRP6 161 1.020 104.105 37.438 24.670 -99.200 -91.000 PHE 163 1.000 115.355 39.653 19.578 -99.200 -91.000 HIS 169 0.900 121.336 30.705 18.509 -99.200 -91.000 TYR 180 0.840 105.171 46.523 19.053 -99.200 -91.000 HIS 181 0.900 98.639 40.503 16.961 -99.200 -91.000 PHE 184 1.000 104.553 43.362 7.082 -99.200 -91.000 PHE 190 1.000 104.184 36.874 -0.665 -99.200 -91.000 PHE 204 1.000 109.485 37.995 20.284 -99.200 -91.000 TYR 207 0.840 112.527 39.540 15.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cz0B1 MET 1 HA 0.10 -0.05 0.24 -0.75 4.52 4.06 2cz0B1 MET 1 HB2 0.22 0.07 -0.21 -0.04 2.15 2.19 2cz0B1 MET 1 HB3 0.25 -0.17 -0.00 -0.04 2.03 2.07 2cz0B1 MET 1 HG2 0.14 -0.13 -0.26 -0.04 2.63 2.34 2cz0B1 MET 1 HG3 0.14 0.13 0.03 -0.04 2.56 2.81 2cz0B1 MET 1 HE3 0.04 -0.01 -0.05 -0.04 2.10 2.04 2cz0B1 ASP 2 H 0.07 0.11 0.04 -0.55 8.40 8.07 2cz0B1 ASP 2 HA -0.02 0.10 0.57 -0.75 4.63 4.53 2cz0B1 ASP 2 HB2 0.07 -0.03 0.17 -0.04 2.71 2.88 2cz0B1 ASP 2 HB3 0.03 -0.00 0.23 -0.04 2.70 2.92 2cz0B1 GLY 3 H 0.05 0.54 -0.14 -0.55 8.43 8.34 2cz0B1 GLY 3 HA2 0.01 0.13 0.54 -0.51 4.01 4.18 2cz0B1 GLY 3 HA3 0.11 0.07 0.29 -0.51 4.01 3.98 2cz0B1 VAL 4 H -0.07 0.19 0.17 -0.55 8.24 7.98 2cz0B1 VAL 4 HA -0.06 0.15 0.35 -0.75 4.13 3.81 2cz0B1 VAL 4 HB -0.00 0.02 0.08 -0.04 2.12 2.18 2cz0B1 VAL 4 HG13 -0.00 -0.00 0.05 -0.04 0.97 0.98 2cz0B1 VAL 4 HG23 -0.21 0.03 -0.00 -0.04 0.95 0.73 2cz0B1 HIS 5 H -0.12 0.07 -0.37 -0.55 8.41 7.45 2cz0B1 HIS 5 HA -0.24 0.10 0.36 -0.75 4.63 4.09 2cz0B1 HIS 5 HB2 0.01 -0.04 0.05 -0.04 3.26 3.25 2cz0B1 HIS 5 HB3 -0.48 0.05 0.04 -0.04 3.20 2.77 2cz0B1 HIS 5 HD2 0.05 -0.09 -0.17 -0.04 6.97 6.72 2cz0B1 HIS 5 HE1 0.02 0.25 0.09 -0.04 7.75 8.06 2cz0B1 ASP 6 H -0.56 0.49 -0.45 -0.55 8.40 7.32 2cz0B1 ASP 6 HA -0.21 -0.03 0.65 -0.75 4.63 4.28 2cz0B1 ASP 6 HB2 -0.58 0.06 0.14 -0.04 2.71 2.30 2cz0B1 ASP 6 HB3 -0.22 0.15 0.21 -0.04 2.70 2.80 2cz0B1 LEU 7 H 0.00 0.27 0.10 -0.55 8.37 8.20 2cz0B1 LEU 7 HA 0.05 0.20 0.34 -0.75 4.35 4.18 2cz0B1 LEU 7 HB2 0.02 -0.03 0.05 -0.04 1.64 1.64 2cz0B1 LEU 7 HB3 -0.01 -0.07 -0.01 -0.04 1.64 1.51 2cz0B1 LEU 7 HG 0.06 0.14 -0.12 -0.04 1.64 1.68 2cz0B1 LEU 7 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 2cz0B1 LEU 7 HD23 0.17 -0.01 -0.03 -0.04 0.89 0.98 2cz0B1 ALA 8 H 0.09 0.01 -0.05 -0.55 8.40 7.90 2cz0B1 ALA 8 HA 0.00 0.02 0.36 -0.75 4.34 3.96 2cz0B1 ALA 8 HB3 0.12 -0.01 0.06 -0.04 1.41 1.54 2cz0B1 GLY 9 H -0.08 0.10 0.19 -0.55 8.43 8.09 2cz0B1 GLY 9 HA2 -0.28 -0.02 0.34 -0.51 4.01 3.54 2cz0B1 GLY 9 HA3 0.13 0.16 0.59 -0.51 4.01 4.38 2cz0B1 VAL 10 H 0.06 0.60 -0.24 -0.55 8.24 8.11 2cz0B1 VAL 10 HA 0.05 0.03 0.51 -0.75 4.13 3.97 2cz0B1 VAL 10 HB 0.22 0.03 0.13 -0.04 2.12 2.45 2cz0B1 VAL 10 HG13 0.12 -0.03 -0.12 -0.04 0.97 0.90 2cz0B1 VAL 10 HG23 0.08 0.01 -0.02 -0.04 0.95 0.99 2cz0B1 GLN 11 H 0.01 0.15 0.24 -0.55 8.47 8.32 2cz0B1 GLN 11 HA 0.02 0.12 0.83 -0.75 4.36 4.58 2cz0B1 GLN 11 HB2 -0.02 -0.01 0.12 -0.04 2.15 2.19 2cz0B1 GLN 11 HB3 -0.02 -0.04 0.06 -0.04 2.02 1.97 2cz0B1 GLN 11 HG2 -0.05 -0.00 -0.08 -0.04 2.40 2.23 2cz0B1 GLN 11 HG3 -0.03 0.20 -0.06 -0.04 2.39 2.47 2cz0B1 GLN 11 HE21 -0.03 -0.03 0.01 -0.04 6.97 6.88 2cz0B1 GLN 11 HE22 -0.07 -0.01 -0.00 -0.04 7.69 7.56 2cz0B1 GLY 12 H -0.01 0.19 0.15 -0.55 8.43 8.22 2cz0B1 GLY 12 HA2 -0.07 -0.01 0.30 -0.51 4.01 3.72 2cz0B1 GLY 12 HA3 -0.15 0.18 0.78 -0.51 4.01 4.31 2cz0B1 PHE 13 H 0.10 0.11 -0.12 -0.55 8.34 7.88 2cz0B1 PHE 13 HA -0.00 0.09 0.62 -0.75 4.62 4.57 2cz0B1 PHE 13 HB2 -0.01 0.00 0.04 -0.04 3.15 3.13 2cz0B1 PHE 13 HB3 -0.00 0.07 -0.03 -0.04 3.06 3.06 2cz0B1 PHE 13 HD2 0.00 0.02 -0.07 -0.04 7.28 7.19 2cz0B1 PHE 13 HE2 0.02 0.02 -0.05 -0.04 7.38 7.33 2cz0B1 PHE 13 HZ 0.04 0.03 -0.05 -0.04 7.32 7.30 2cz0B1 GLY 14 H 0.18 0.07 0.10 -0.55 8.43 8.24 2cz0B1 GLY 14 HA2 0.05 0.11 0.51 -0.51 4.01 4.17 2cz0B1 GLY 14 HA3 0.06 -0.02 0.37 -0.51 4.01 3.91 2cz0B1 LYS 15 H 0.03 0.07 0.11 -0.55 8.42 8.08 2cz0B1 LYS 15 HA 0.02 0.03 0.38 -0.75 4.32 4.00 2cz0B1 LYS 15 HB2 0.02 -0.03 0.04 -0.04 1.87 1.86 2cz0B1 LYS 15 HB3 0.01 0.14 0.01 -0.04 1.79 1.91 2cz0B1 LYS 15 HG2 0.01 0.02 0.04 -0.04 1.46 1.48 2cz0B1 LYS 15 HG3 0.01 -0.05 0.08 -0.04 1.46 1.46 2cz0B1 LYS 15 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2cz0B1 LYS 15 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 2cz0B1 LYS 15 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.93 2cz0B1 LYS 15 HE3 0.01 0.06 -0.00 -0.04 2.99 3.02 2cz0B1 VAL 16 H 0.01 0.07 0.18 -0.55 8.24 7.95 2cz0B1 VAL 16 HA -0.01 0.14 0.57 -0.75 4.13 4.07 2cz0B1 VAL 16 HB 0.02 -0.03 0.16 -0.04 2.12 2.23 2cz0B1 VAL 16 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 2cz0B1 VAL 16 HG23 -0.02 0.01 0.06 -0.04 0.95 0.95 2cz0B1 PRO 17 HA 0.03 0.08 0.41 -0.51 4.44 4.45 2cz0B1 PRO 17 HB2 0.02 0.00 0.21 -0.04 2.28 2.47 2cz0B1 PRO 17 HB3 0.02 0.04 0.10 -0.04 2.02 2.13 2cz0B1 PRO 17 HG2 -0.02 0.00 0.10 -0.04 2.03 2.07 2cz0B1 PRO 17 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 2cz0B1 PRO 17 HD2 -0.02 0.04 0.15 -0.04 3.68 3.81 2cz0B1 PRO 17 HD3 -0.00 0.25 0.25 -0.04 3.65 4.10 2cz0B1 HIS 18 H 0.07 0.70 0.05 -0.55 8.41 8.68 2cz0B1 HIS 18 HA -0.01 0.08 0.49 -0.75 4.63 4.43 2cz0B1 HIS 18 HB2 -0.03 0.11 -0.34 -0.04 3.26 2.96 2cz0B1 HIS 18 HB3 -0.02 -0.06 -0.22 -0.04 3.20 2.85 2cz0B1 HIS 18 HD2 -0.02 -0.06 -0.25 -0.04 6.97 6.59 2cz0B1 HIS 18 HE1 -0.01 0.17 -0.03 -0.04 7.75 7.83 2cz0B1 THR 19 H -0.42 0.21 0.14 -0.55 8.28 7.67 2cz0B1 THR 19 HA -0.17 0.18 0.54 -0.75 4.39 4.18 2cz0B1 THR 19 HB -0.11 -0.00 0.13 -0.04 4.32 4.29 2cz0B1 THR 19 HG23 -0.06 0.01 -0.12 -0.04 1.22 1.01 2cz0B1 VAL 20 H -0.13 0.13 0.09 -0.55 8.24 7.79 2cz0B1 VAL 20 HA -0.11 0.02 0.13 -0.75 4.13 3.41 2cz0B1 VAL 20 HB 0.00 0.02 0.02 -0.04 2.12 2.12 2cz0B1 VAL 20 HG13 0.01 0.01 0.04 -0.04 0.97 0.98 2cz0B1 VAL 20 HG23 -0.04 0.01 0.03 -0.04 0.95 0.90 2cz0B1 ASN 21 H 0.09 0.11 0.17 -0.55 8.53 8.36 2cz0B1 ASN 21 HA 0.05 0.02 0.33 -0.75 4.76 4.41 2cz0B1 ASN 21 HB2 -0.02 0.22 0.06 -0.04 2.88 3.10 2cz0B1 ASN 21 HB3 0.00 -0.03 0.18 -0.04 2.79 2.90 2cz0B1 ASN 21 HD21 0.00 -0.01 -0.06 -0.04 7.03 6.92 2cz0B1 ASN 21 HD22 -0.01 0.04 -0.10 -0.04 7.74 7.64 2cz0B1 ALA 22 H -0.21 0.34 -0.26 -0.55 8.40 7.72 2cz0B1 ALA 22 HA -0.03 0.03 0.56 -0.75 4.34 4.15 2cz0B1 ALA 22 HB3 -0.08 -0.01 0.06 -0.04 1.41 1.34 2cz0B1 ASP 23 H 0.02 0.08 0.16 -0.55 8.40 8.11 2cz0B1 ASP 23 HA 0.03 0.03 0.57 -0.75 4.63 4.51 2cz0B1 ASP 23 HB2 0.01 0.03 0.17 -0.04 2.71 2.88 2cz0B1 ASP 23 HB3 0.02 0.01 0.14 -0.04 2.70 2.83 2cz0B1 ILE 24 H 0.04 0.14 0.19 -0.55 8.25 8.07 2cz0B1 ILE 24 HA 0.08 0.20 0.82 -0.75 4.18 4.53 2cz0B1 ILE 24 HB 0.01 0.01 0.12 -0.04 1.89 1.99 2cz0B1 ILE 24 HG12 0.01 -0.04 0.08 -0.04 1.49 1.50 2cz0B1 ILE 24 HG13 0.01 0.19 -0.15 -0.04 1.21 1.23 2cz0B1 ILE 24 HG23 -0.03 0.03 -0.05 -0.04 0.93 0.84 2cz0B1 ILE 24 HD13 -0.05 -0.02 -0.03 -0.04 0.88 0.74 2cz0B1 GLY 25 H 0.01 -0.09 -0.11 -0.55 8.43 7.69 2cz0B1 GLY 25 HA2 -0.08 -0.04 0.24 -0.51 4.01 3.62 2cz0B1 GLY 25 HA3 -0.16 0.17 0.46 -0.51 4.01 3.97 2cz0B1 PRO 26 HA -0.09 0.03 0.50 -0.51 4.44 4.37 2cz0B1 PRO 26 HB2 -0.09 0.05 -0.03 -0.04 2.28 2.16 2cz0B1 PRO 26 HB3 -0.10 -0.01 0.11 -0.04 2.02 1.98 2cz0B1 PRO 26 HG2 -0.36 0.13 -0.01 -0.04 2.03 1.74 2cz0B1 PRO 26 HG3 -0.18 0.01 0.07 -0.04 2.03 1.89 2cz0B1 PRO 26 HD2 -0.65 0.15 0.18 -0.04 3.68 3.31 2cz0B1 PRO 26 HD3 -0.21 0.08 0.13 -0.04 3.65 3.61 2cz0B1 THR 27 H -0.12 0.08 0.12 -0.55 8.28 7.81 2cz0B1 THR 27 HA -0.17 0.12 0.40 -0.75 4.39 3.98 2cz0B1 THR 27 HB -0.44 -0.08 0.11 -0.04 4.32 3.86 2cz0B1 THR 27 HG23 -0.88 -0.00 -0.09 -0.04 1.22 0.21 2cz0B1 PHE 28 H -0.08 0.07 -0.14 -0.55 8.34 7.64 2cz0B1 PHE 28 HA -0.05 0.14 0.87 -0.75 4.62 4.83 2cz0B1 PHE 28 HB2 -0.13 0.01 0.05 -0.04 3.15 3.04 2cz0B1 PHE 28 HB3 -0.22 -0.00 0.01 -0.04 3.06 2.81 2cz0B1 PHE 28 HD2 -0.30 0.01 -0.06 -0.04 7.28 6.89 2cz0B1 PHE 28 HE2 -0.30 0.05 -0.07 -0.04 7.38 7.01 2cz0B1 PHE 28 HZ -0.03 0.02 -0.03 -0.04 7.32 7.24 2cz0B1 HIS 29 H 0.15 0.12 0.14 -0.55 8.41 8.27 2cz0B1 HIS 29 HA -0.02 0.24 0.72 -0.75 4.63 4.81 2cz0B1 HIS 29 HB2 -0.02 -0.05 0.09 -0.04 3.26 3.24 2cz0B1 HIS 29 HB3 -0.01 -0.00 0.14 -0.04 3.20 3.28 2cz0B1 HIS 29 HD2 -0.03 -0.11 -0.52 -0.04 6.97 6.26 2cz0B1 HIS 29 HE1 -0.01 0.05 -0.03 -0.04 7.75 7.70 2cz0B1 ALA 30 H -0.15 0.07 -0.02 -0.55 8.40 7.76 2cz0B1 ALA 30 HA -0.04 0.27 0.61 -0.75 4.34 4.43 2cz0B1 ALA 30 HB3 -0.23 0.02 0.05 -0.04 1.41 1.20 2cz0B1 GLU 31 H 0.02 0.24 0.12 -0.55 8.60 8.44 2cz0B1 GLU 31 HA -0.05 0.11 0.17 -0.75 4.29 3.77 2cz0B1 GLU 31 HB2 0.10 0.03 0.04 -0.04 2.09 2.22 2cz0B1 GLU 31 HB3 0.05 0.04 0.10 -0.04 1.99 2.14 2cz0B1 GLU 31 HG2 0.03 -0.02 0.08 -0.04 2.34 2.40 2cz0B1 GLU 31 HG3 0.03 0.06 0.03 -0.04 2.34 2.42 2cz0B1 TRP 32 H -0.15 0.05 -0.33 -0.55 7.97 6.99 2cz0B1 TRP 32 HA -0.10 0.25 0.88 -0.75 4.62 4.89 2cz0B1 TRP 32 HB2 -0.12 0.03 0.08 -0.04 3.23 3.19 2cz0B1 TRP 32 HB3 -0.06 0.06 0.02 -0.04 3.23 3.21 2cz0B1 TRP 32 HD1 -0.02 -0.02 -0.01 -0.04 7.22 7.13 2cz0B1 TRP 32 HE1 -0.00 0.05 -0.02 -0.04 10.20 10.19 2cz0B1 TRP 32 HE3 -0.14 -0.04 -0.26 -0.04 7.59 7.12 2cz0B1 TRP 32 HZ2 0.02 0.05 -0.04 -0.04 7.44 7.43 2cz0B1 TRP 32 HZ3 -0.01 0.06 -0.28 -0.04 7.13 6.85 2cz0B1 TRP 32 HH2 0.06 -0.11 -0.14 -0.04 7.19 6.96 2cz0B1 GLU 33 H -0.74 0.44 -0.16 -0.55 8.60 7.59 2cz0B1 GLU 33 HA -1.17 0.08 0.10 -0.75 4.29 2.54 2cz0B1 GLU 33 HB2 -0.57 0.04 0.16 -0.04 2.09 1.68 2cz0B1 GLU 33 HB3 -1.00 0.06 0.12 -0.04 1.99 1.13 2cz0B1 GLU 33 HG2 -1.66 0.02 0.02 -0.04 2.34 0.68 2cz0B1 GLU 33 HG3 -1.71 -0.06 0.03 -0.04 2.34 0.57 2cz0B1 HIS 34 H -0.50 0.17 -0.34 -0.55 8.41 7.19 2cz0B1 HIS 34 HA -1.24 0.11 0.63 -0.75 4.63 3.38 2cz0B1 HIS 34 HB2 -0.48 -0.01 0.07 -0.04 3.26 2.81 2cz0B1 HIS 34 HB3 -1.33 -0.00 0.04 -0.04 3.20 1.87 2cz0B1 HIS 34 HD2 -0.15 -0.03 -0.11 -0.04 6.97 6.63 2cz0B1 HIS 34 HE1 -0.09 0.19 0.12 -0.04 7.75 7.92 2cz0B1 LEU 35 H -0.56 0.58 -0.24 -0.55 8.37 7.60 2cz0B1 LEU 35 HA -0.34 0.02 0.39 -0.75 4.35 3.66 2cz0B1 LEU 35 HB2 -0.06 0.18 0.15 -0.04 1.64 1.87 2cz0B1 LEU 35 HB3 -0.10 -0.03 0.01 -0.04 1.64 1.48 2cz0B1 LEU 35 HG -0.72 -0.03 0.06 -0.04 1.64 0.91 2cz0B1 LEU 35 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 2cz0B1 LEU 35 HD23 -0.23 -0.01 -0.02 -0.04 0.89 0.59 2cz0B1 PRO 36 HA 0.10 0.09 0.41 -0.51 4.44 4.52 2cz0B1 PRO 36 HB2 0.16 0.02 -0.07 -0.04 2.28 2.35 2cz0B1 PRO 36 HB3 0.20 0.01 -0.17 -0.04 2.02 2.01 2cz0B1 PRO 36 HG2 -0.09 0.07 0.09 -0.04 2.03 2.06 2cz0B1 PRO 36 HG3 0.27 0.13 0.07 -0.04 2.03 2.45 2cz0B1 PRO 36 HD2 -0.26 0.14 -0.21 -0.04 3.68 3.31 2cz0B1 PRO 36 HD3 0.16 0.14 0.06 -0.04 3.65 3.98 2cz0B1 TYR 37 H -0.06 0.22 -0.26 -0.55 8.29 7.64 2cz0B1 TYR 37 HA -0.04 0.08 0.40 -0.75 4.56 4.25 2cz0B1 TYR 37 HB2 -0.11 0.06 0.11 -0.04 3.06 3.07 2cz0B1 TYR 37 HB3 -0.35 0.00 -0.01 -0.04 2.98 2.58 2cz0B1 TYR 37 HD2 0.04 -0.01 -0.08 -0.04 7.15 7.07 2cz0B1 TYR 37 HE2 -0.05 0.02 -0.03 -0.04 6.85 6.75 2cz0B1 SER 38 H -0.08 0.43 -0.12 -0.55 8.46 8.15 2cz0B1 SER 38 HA -0.20 0.03 0.39 -0.75 4.49 3.96 2cz0B1 SER 38 HB2 -0.07 0.04 0.13 -0.04 3.95 4.01 2cz0B1 SER 38 HB3 0.00 -0.04 0.02 -0.04 3.93 3.87 2cz0B1 LEU 39 H 0.02 0.72 -0.05 -0.55 8.37 8.51 2cz0B1 LEU 39 HA 0.08 0.02 0.57 -0.75 4.35 4.27 2cz0B1 LEU 39 HB2 0.08 0.12 0.07 -0.04 1.64 1.87 2cz0B1 LEU 39 HB3 0.09 -0.03 0.02 -0.04 1.64 1.68 2cz0B1 LEU 39 HG -0.01 0.01 0.07 -0.04 1.64 1.67 2cz0B1 LEU 39 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 2cz0B1 LEU 39 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 2cz0B1 MET 40 H 0.17 0.60 -0.16 -0.55 8.47 8.53 2cz0B1 MET 40 HA 0.40 0.01 0.64 -0.75 4.52 4.82 2cz0B1 MET 40 HB2 0.25 0.15 0.18 -0.04 2.15 2.68 2cz0B1 MET 40 HB3 0.26 0.14 0.19 -0.04 2.03 2.58 2cz0B1 MET 40 HG2 0.34 -0.05 -0.20 -0.04 2.63 2.67 2cz0B1 MET 40 HG3 0.31 -0.03 0.01 -0.04 2.56 2.81 2cz0B1 MET 40 HE3 0.25 0.01 -0.09 -0.04 2.10 2.22 2cz0B1 PHE 41 H 0.33 0.60 -0.12 -0.55 8.34 8.59 2cz0B1 PHE 41 HA 0.05 -0.02 0.43 -0.75 4.62 4.32 2cz0B1 PHE 41 HB2 0.07 0.20 0.23 -0.04 3.15 3.61 2cz0B1 PHE 41 HB3 0.04 -0.05 0.00 -0.04 3.06 3.02 2cz0B1 PHE 41 HD2 0.05 -0.04 -0.01 -0.04 7.28 7.24 2cz0B1 PHE 41 HE2 -0.02 -0.02 -0.01 -0.04 7.38 7.29 2cz0B1 PHE 41 HZ -0.02 -0.02 -0.02 -0.04 7.32 7.22 2cz0B1 ALA 42 H 0.19 0.53 -0.14 -0.55 8.40 8.43 2cz0B1 ALA 42 HA 0.06 -0.03 0.46 -0.75 4.34 4.08 2cz0B1 ALA 42 HB3 0.06 0.04 0.13 -0.04 1.41 1.60 2cz0B1 GLY 43 H 0.07 0.68 -0.12 -0.55 8.43 8.52 2cz0B1 GLY 43 HA2 -0.26 -0.02 0.36 -0.51 4.01 3.57 2cz0B1 GLY 43 HA3 -0.47 0.08 0.31 -0.51 4.01 3.41 2cz0B1 VAL 44 H -0.07 0.56 -0.14 -0.55 8.24 8.04 2cz0B1 VAL 44 HA -0.25 0.24 0.69 -0.75 4.13 4.06 2cz0B1 VAL 44 HB 0.00 0.01 0.15 -0.04 2.12 2.24 2cz0B1 VAL 44 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2cz0B1 VAL 44 HG23 0.20 0.04 -0.15 -0.04 0.95 0.99 2cz0B1 ALA 45 H -0.04 0.72 0.13 -0.55 8.40 8.66 2cz0B1 ALA 45 HA -0.05 0.17 0.61 -0.75 4.34 4.32 2cz0B1 ALA 45 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.37 2cz0B1 GLU 46 H -0.03 0.40 0.18 -0.55 8.60 8.60 2cz0B1 GLU 46 HA -0.01 0.14 0.83 -0.75 4.29 4.49 2cz0B1 GLU 46 HB2 -0.00 0.05 0.21 -0.04 2.09 2.30 2cz0B1 GLU 46 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 2cz0B1 GLU 46 HG2 0.03 -0.04 -0.03 -0.04 2.34 2.26 2cz0B1 GLU 46 HG3 0.03 -0.04 0.02 -0.04 2.34 2.31 2cz0B1 LEU 47 H -0.08 0.50 0.11 -0.55 8.37 8.36 2cz0B1 LEU 47 HA -0.04 0.18 0.77 -0.75 4.35 4.50 2cz0B1 LEU 47 HB2 -0.16 0.02 0.11 -0.04 1.64 1.57 2cz0B1 LEU 47 HB3 -0.07 0.02 0.05 -0.04 1.64 1.59 2cz0B1 LEU 47 HG -0.05 -0.01 -0.15 -0.04 1.64 1.39 2cz0B1 LEU 47 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.81 2cz0B1 LEU 47 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.69 2cz0B1 GLY 48 H -0.12 0.10 -0.37 -0.55 8.43 7.50 2cz0B1 GLY 48 HA2 -0.09 0.19 0.36 -0.51 4.01 3.95 2cz0B1 GLY 48 HA3 -0.05 0.01 0.35 -0.51 4.01 3.81 2cz0B1 ALA 49 H -0.30 0.40 -0.04 -0.55 8.40 7.91 2cz0B1 ALA 49 HA -0.04 0.15 0.45 -0.75 4.34 4.14 2cz0B1 ALA 49 HB3 -0.16 -0.03 0.01 -0.04 1.41 1.19 2cz0B1 PHE 50 H -0.47 0.29 -0.05 -0.55 8.34 7.55 2cz0B1 PHE 50 HA 0.02 0.16 0.52 -0.75 4.62 4.56 2cz0B1 PHE 50 HB2 0.02 -0.08 0.03 -0.04 3.15 3.09 2cz0B1 PHE 50 HB3 0.02 0.20 -0.13 -0.04 3.06 3.11 2cz0B1 PHE 50 HD2 0.03 0.10 -0.41 -0.04 7.28 6.95 2cz0B1 PHE 50 HE2 0.05 0.01 -0.09 -0.04 7.38 7.31 2cz0B1 PHE 50 HZ 0.06 0.02 -0.00 -0.04 7.32 7.35 2cz0B1 SER 51 H 0.20 0.13 0.13 -0.55 8.46 8.38 2cz0B1 SER 51 HA 0.12 0.26 0.81 -0.75 4.49 4.92 2cz0B1 SER 51 HB2 0.09 -0.12 0.13 -0.04 3.95 4.01 2cz0B1 SER 51 HB3 0.09 0.17 0.09 -0.04 3.93 4.24 2cz0B1 VAL 52 H 0.11 0.23 0.14 -0.55 8.24 8.16 2cz0B1 VAL 52 HA 0.15 0.12 0.52 -0.75 4.13 4.17 2cz0B1 VAL 52 HB 0.07 -0.01 0.10 -0.04 2.12 2.25 2cz0B1 VAL 52 HG13 0.07 0.01 -0.07 -0.04 0.97 0.94 2cz0B1 VAL 52 HG23 0.08 0.03 0.04 -0.04 0.95 1.06 2cz0B1 ASP 53 H 0.07 0.10 -0.22 -0.55 8.40 7.81 2cz0B1 ASP 53 HA -0.00 0.08 0.32 -0.75 4.63 4.27 2cz0B1 ASP 53 HB2 0.03 0.05 -0.27 -0.04 2.71 2.48 2cz0B1 ASP 53 HB3 0.04 0.06 -0.01 -0.04 2.70 2.74 2cz0B1 GLU 54 H 0.03 0.07 -0.29 -0.55 8.60 7.86 2cz0B1 GLU 54 HA -0.07 0.30 0.58 -0.75 4.29 4.35 2cz0B1 GLU 54 HB2 0.09 0.02 0.12 -0.04 2.09 2.27 2cz0B1 GLU 54 HB3 -0.04 0.04 -0.03 -0.04 1.99 1.92 2cz0B1 GLU 54 HG2 0.02 0.22 -0.14 -0.04 2.34 2.40 2cz0B1 GLU 54 HG3 0.04 0.03 0.06 -0.04 2.34 2.43 2cz0B1 VAL 55 H -0.01 0.29 -0.32 -0.55 8.24 7.65 2cz0B1 VAL 55 HA -0.17 0.06 0.51 -0.75 4.13 3.77 2cz0B1 VAL 55 HB 0.08 0.14 0.15 -0.04 2.12 2.44 2cz0B1 VAL 55 HG13 0.16 -0.02 -0.11 -0.04 0.97 0.96 2cz0B1 VAL 55 HG23 -0.05 0.04 -0.03 -0.04 0.95 0.86 2cz0B1 ARG 56 H -0.03 0.43 -0.06 -0.55 8.46 8.25 2cz0B1 ARG 56 HA 0.06 0.02 0.42 -0.75 4.34 4.08 2cz0B1 ARG 56 HB2 -0.15 0.11 0.14 -0.04 1.90 1.96 2cz0B1 ARG 56 HB3 0.10 -0.01 0.01 -0.04 1.80 1.87 2cz0B1 ARG 56 HG2 0.14 -0.02 0.01 -0.04 1.67 1.75 2cz0B1 ARG 56 HG3 0.07 0.08 0.01 -0.04 1.67 1.78 2cz0B1 ARG 56 HD2 0.19 -0.03 -0.03 -0.04 3.22 3.30 2cz0B1 ARG 56 HD3 0.17 0.03 -0.02 -0.04 3.22 3.36 2cz0B1 TYR 57 H -0.24 0.51 -0.15 -0.55 8.29 7.86 2cz0B1 TYR 57 HA -0.22 0.01 0.32 -0.75 4.56 3.92 2cz0B1 TYR 57 HB2 -0.67 -0.07 0.11 -0.04 3.06 2.40 2cz0B1 TYR 57 HB3 -0.35 0.15 0.21 -0.04 2.98 2.94 2cz0B1 TYR 57 HD2 -0.23 0.09 0.02 -0.04 7.15 7.00 2cz0B1 TYR 57 HE2 -0.17 0.08 -0.03 -0.04 6.85 6.69 2cz0B1 VAL 58 H -0.19 0.55 -0.16 -0.55 8.24 7.90 2cz0B1 VAL 58 HA -0.39 0.06 0.35 -0.75 4.13 3.39 2cz0B1 VAL 58 HB -0.22 0.08 0.12 -0.04 2.12 2.06 2cz0B1 VAL 58 HG13 -0.20 0.04 -0.00 -0.04 0.97 0.76 2cz0B1 VAL 58 HG23 -0.19 -0.02 0.00 -0.04 0.95 0.71 2cz0B1 VAL 59 H -0.18 0.47 -0.26 -0.55 8.24 7.71 2cz0B1 VAL 59 HA -0.19 0.02 0.58 -0.75 4.13 3.77 2cz0B1 VAL 59 HB -0.17 0.17 0.16 -0.04 2.12 2.23 2cz0B1 VAL 59 HG13 -0.23 -0.02 -0.09 -0.04 0.97 0.59 2cz0B1 VAL 59 HG23 -0.66 0.02 -0.04 -0.04 0.95 0.23 2cz0B1 GLU 60 H -0.16 0.50 -0.07 -0.55 8.60 8.32 2cz0B1 GLU 60 HA -0.23 -0.08 0.41 -0.75 4.29 3.65 2cz0B1 GLU 60 HB2 -0.10 0.16 0.15 -0.04 2.09 2.26 2cz0B1 GLU 60 HB3 -0.19 -0.05 0.03 -0.04 1.99 1.74 2cz0B1 GLU 60 HG2 -1.52 -0.10 0.02 -0.04 2.34 0.70 2cz0B1 GLU 60 HG3 -0.28 0.12 0.06 -0.04 2.34 2.19 2cz0B1 ARG 61 H -0.25 0.26 -0.65 -0.55 8.46 7.27 2cz0B1 ARG 61 HA -0.13 0.05 0.43 -0.75 4.34 3.94 2cz0B1 ARG 61 HB2 -0.32 0.08 0.11 -0.04 1.90 1.73 2cz0B1 ARG 61 HB3 -0.21 0.11 0.07 -0.04 1.80 1.73 2cz0B1 ARG 61 HG2 -0.38 -0.06 -0.08 -0.04 1.67 1.10 2cz0B1 ARG 61 HG3 -1.00 0.24 -0.06 -0.04 1.67 0.81 2cz0B1 ARG 61 HD2 -0.31 0.25 -0.18 -0.04 3.22 2.94 2cz0B1 ARG 61 HD3 -0.59 -0.17 -0.05 -0.04 3.22 2.37 2cz0B1 MET 62 H -0.05 0.45 -0.34 -0.55 8.47 7.98 2cz0B1 MET 62 HA -0.01 -0.10 0.54 -0.75 4.52 4.20 2cz0B1 MET 62 HB2 0.14 0.08 0.04 -0.04 2.15 2.37 2cz0B1 MET 62 HB3 -0.02 -0.08 -0.07 -0.04 2.03 1.82 2cz0B1 MET 62 HG2 -0.15 -0.07 -0.01 -0.04 2.63 2.36 2cz0B1 MET 62 HG3 -0.11 0.12 0.15 -0.04 2.56 2.68 2cz0B1 MET 62 HE3 -0.64 -0.02 -0.29 -0.04 2.10 1.11 2cz0B1 GLU 63 H 0.12 0.09 0.19 -0.55 8.60 8.45 2cz0B1 GLU 63 HA 0.04 0.19 0.53 -0.75 4.29 4.30 2cz0B1 GLU 63 HB2 0.06 0.10 0.19 -0.04 2.09 2.40 2cz0B1 GLU 63 HB3 0.12 -0.12 0.13 -0.04 1.99 2.08 2cz0B1 GLU 63 HG2 0.03 0.09 0.12 -0.04 2.34 2.55 2cz0B1 GLU 63 HG3 0.02 0.04 0.06 -0.04 2.34 2.42 2cz0B1 PRO 64 HA 0.05 0.11 0.30 -0.51 4.44 4.40 2cz0B1 PRO 64 HB2 0.04 -0.02 0.11 -0.04 2.28 2.37 2cz0B1 PRO 64 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 2cz0B1 PRO 64 HG2 0.02 0.05 0.12 -0.04 2.03 2.18 2cz0B1 PRO 64 HG3 0.01 0.10 0.15 -0.04 2.03 2.25 2cz0B1 PRO 64 HD2 0.03 0.04 0.22 -0.04 3.68 3.93 2cz0B1 PRO 64 HD3 0.03 0.22 0.28 -0.04 3.65 4.13 2cz0B1 ARG 65 H 0.07 0.11 -0.12 -0.55 8.46 7.96 2cz0B1 ARG 65 HA 0.09 0.11 0.42 -0.75 4.34 4.20 2cz0B1 ARG 65 HB2 0.05 -0.03 -0.00 -0.04 1.90 1.88 2cz0B1 ARG 65 HB3 0.05 0.04 -0.02 -0.04 1.80 1.83 2cz0B1 ARG 65 HG2 0.04 0.04 0.00 -0.04 1.67 1.71 2cz0B1 ARG 65 HG3 0.04 -0.05 0.04 -0.04 1.67 1.66 2cz0B1 ARG 65 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 2cz0B1 ARG 65 HD3 0.02 0.02 -0.01 -0.04 3.22 3.20 2cz0B1 HIS 66 H 0.18 0.06 -0.34 -0.55 8.41 7.76 2cz0B1 HIS 66 HA 0.02 0.04 0.42 -0.75 4.63 4.36 2cz0B1 HIS 66 HB2 0.02 -0.09 0.05 -0.04 3.26 3.20 2cz0B1 HIS 66 HB3 0.03 0.13 0.05 -0.04 3.20 3.37 2cz0B1 HIS 66 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.88 2cz0B1 HIS 66 HE1 0.01 0.16 -0.22 -0.04 7.75 7.65 2cz0B1 TYR 67 H 0.20 0.62 -0.19 -0.55 8.29 8.36 2cz0B1 TYR 67 HA -0.11 0.00 0.38 -0.75 4.56 4.08 2cz0B1 TYR 67 HB2 -0.03 0.07 -0.05 -0.04 3.06 3.00 2cz0B1 TYR 67 HB3 0.02 0.10 0.04 -0.04 2.98 3.10 2cz0B1 TYR 67 HD2 -0.02 0.11 -0.20 -0.04 7.15 7.00 2cz0B1 TYR 67 HE2 0.01 -0.01 -0.14 -0.04 6.85 6.66 2cz0B1 MET 68 H 0.20 0.38 -0.30 -0.55 8.47 8.21 2cz0B1 MET 68 HA 0.20 0.03 0.27 -0.75 4.52 4.27 2cz0B1 MET 68 HB2 0.12 0.05 0.08 -0.04 2.15 2.36 2cz0B1 MET 68 HB3 0.14 -0.06 0.03 -0.04 2.03 2.09 2cz0B1 MET 68 HG2 0.18 0.24 0.07 -0.04 2.63 3.08 2cz0B1 MET 68 HG3 0.12 -0.08 -0.02 -0.04 2.56 2.54 2cz0B1 MET 68 HE3 0.26 -0.01 -0.01 -0.04 2.10 2.30 2cz0B1 MET 69 H 0.08 0.35 -0.37 -0.55 8.47 7.99 2cz0B1 MET 69 HA 0.05 0.17 0.93 -0.75 4.52 4.92 2cz0B1 MET 69 HB2 0.05 -0.08 0.14 -0.04 2.15 2.22 2cz0B1 MET 69 HB3 0.05 -0.05 0.02 -0.04 2.03 2.01 2cz0B1 MET 69 HG2 0.07 -0.12 -0.03 -0.04 2.63 2.50 2cz0B1 MET 69 HG3 0.10 0.32 0.16 -0.04 2.56 3.10 2cz0B1 MET 69 HE3 0.04 -0.03 -0.02 -0.04 2.10 2.04 2cz0B1 THR 70 H -0.05 0.42 -0.29 -0.55 8.28 7.82 2cz0B1 THR 70 HA -0.01 0.14 0.81 -0.75 4.39 4.58 2cz0B1 THR 70 HB -0.21 0.06 0.11 -0.04 4.32 4.24 2cz0B1 THR 70 HG23 -0.12 0.01 -0.20 -0.04 1.22 0.86 2cz0B1 PRO 71 HA 0.03 0.12 0.46 -0.51 4.44 4.54 2cz0B1 PRO 71 HB2 0.17 -0.18 0.04 -0.04 2.28 2.26 2cz0B1 PRO 71 HB3 0.10 0.02 0.12 -0.04 2.02 2.22 2cz0B1 PRO 71 HG2 0.10 0.01 0.09 -0.04 2.03 2.20 2cz0B1 PRO 71 HG3 0.06 0.11 0.07 -0.04 2.03 2.23 2cz0B1 PRO 71 HD2 0.03 0.02 0.20 -0.04 3.68 3.89 2cz0B1 PRO 71 HD3 0.02 0.39 0.31 -0.04 3.65 4.34 2cz0B1 TYR 72 H 0.11 0.17 0.18 -0.55 8.29 8.20 2cz0B1 TYR 72 HA -0.03 0.16 0.36 -0.75 4.56 4.29 2cz0B1 TYR 72 HB2 -0.12 0.09 0.17 -0.04 3.06 3.15 2cz0B1 TYR 72 HB3 -0.25 -0.08 0.18 -0.04 2.98 2.79 2cz0B1 TYR 72 HD2 -0.61 -0.00 -0.03 -0.04 7.15 6.47 2cz0B1 TYR 72 HE2 -0.23 0.01 -0.03 -0.04 6.85 6.56 2cz0B1 TYR 73 H 0.19 0.12 -0.05 -0.55 8.29 7.99 2cz0B1 TYR 73 HA -0.03 0.08 0.33 -0.75 4.56 4.19 2cz0B1 TYR 73 HB2 0.03 -0.03 0.10 -0.04 3.06 3.12 2cz0B1 TYR 73 HB3 0.07 0.02 0.04 -0.04 2.98 3.06 2cz0B1 TYR 73 HD2 -0.19 -0.05 0.08 -0.04 7.15 6.94 2cz0B1 TYR 73 HE2 -0.57 0.04 0.05 -0.04 6.85 6.33 2cz0B1 GLU 74 H 0.30 0.15 -0.35 -0.55 8.60 8.16 2cz0B1 GLU 74 HA 0.11 -0.00 0.47 -0.75 4.29 4.11 2cz0B1 GLU 74 HB2 0.12 -0.07 0.06 -0.04 2.09 2.16 2cz0B1 GLU 74 HB3 0.04 0.22 0.03 -0.04 1.99 2.23 2cz0B1 GLU 74 HG2 -0.10 0.03 -0.17 -0.04 2.34 2.05 2cz0B1 GLU 74 HG3 -0.20 -0.05 0.04 -0.04 2.34 2.09 2cz0B1 ARG 75 H -0.08 0.51 -0.20 -0.55 8.46 8.13 2cz0B1 ARG 75 HA -0.25 0.05 0.35 -0.75 4.34 3.73 2cz0B1 ARG 75 HB2 -0.51 0.08 0.10 -0.04 1.90 1.53 2cz0B1 ARG 75 HB3 -0.51 -0.05 0.04 -0.04 1.80 1.24 2cz0B1 ARG 75 HG2 -0.34 -0.05 -0.03 -0.04 1.67 1.22 2cz0B1 ARG 75 HG3 -0.26 0.17 -0.17 -0.04 1.67 1.37 2cz0B1 ARG 75 HD2 -0.74 -0.05 0.01 -0.04 3.22 2.40 2cz0B1 ARG 75 HD3 -0.77 0.24 0.05 -0.04 3.22 2.69 2cz0B1 TYR 76 H 0.07 0.32 -0.33 -0.55 8.29 7.80 2cz0B1 TYR 76 HA -0.06 0.05 0.54 -0.75 4.56 4.35 2cz0B1 TYR 76 HB2 -0.00 0.10 0.11 -0.04 3.06 3.22 2cz0B1 TYR 76 HB3 0.07 -0.05 -0.01 -0.04 2.98 2.95 2cz0B1 TYR 76 HD2 -0.27 0.12 0.01 -0.04 7.15 6.96 2cz0B1 TYR 76 HE2 -0.53 -0.00 -0.07 -0.04 6.85 6.21 2cz0B1 VAL 77 H 0.14 0.42 -0.02 -0.55 8.24 8.23 2cz0B1 VAL 77 HA 0.11 -0.01 0.60 -0.75 4.13 4.08 2cz0B1 VAL 77 HB -0.03 0.16 0.18 -0.04 2.12 2.39 2cz0B1 VAL 77 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.79 2cz0B1 VAL 77 HG23 0.09 0.02 0.02 -0.04 0.95 1.03 2cz0B1 ILE 78 H -0.01 0.63 -0.12 -0.55 8.25 8.19 2cz0B1 ILE 78 HA 0.22 0.04 0.44 -0.75 4.18 4.13 2cz0B1 ILE 78 HB -0.12 0.12 0.14 -0.04 1.89 1.99 2cz0B1 ILE 78 HG12 0.11 0.06 -0.00 -0.04 1.49 1.62 2cz0B1 ILE 78 HG13 -0.04 0.00 0.05 -0.04 1.21 1.18 2cz0B1 ILE 78 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.78 2cz0B1 ILE 78 HD13 -0.17 -0.02 -0.11 -0.04 0.88 0.54 2cz0B1 GLY 79 H -0.12 0.60 -0.07 -0.55 8.43 8.29 2cz0B1 GLY 79 HA2 -0.14 0.03 0.27 -0.51 4.01 3.66 2cz0B1 GLY 79 HA3 -0.17 0.06 0.25 -0.51 4.01 3.64 2cz0B1 VAL 80 H -0.01 0.68 -0.09 -0.55 8.24 8.28 2cz0B1 VAL 80 HA -0.20 0.01 0.41 -0.75 4.13 3.60 2cz0B1 VAL 80 HB 0.07 0.10 0.13 -0.04 2.12 2.39 2cz0B1 VAL 80 HG13 0.16 -0.03 -0.17 -0.04 0.97 0.89 2cz0B1 VAL 80 HG23 0.10 0.02 0.06 -0.04 0.95 1.09 2cz0B1 ALA 81 H -0.00 0.58 -0.23 -0.55 8.40 8.20 2cz0B1 ALA 81 HA -0.08 -0.04 0.36 -0.75 4.34 3.82 2cz0B1 ALA 81 HB3 -0.23 0.02 0.05 -0.04 1.41 1.21 2cz0B1 THR 82 H -0.10 0.65 -0.15 -0.55 8.28 8.13 2cz0B1 THR 82 HA -0.11 -0.03 0.41 -0.75 4.39 3.90 2cz0B1 THR 82 HB -0.13 0.15 0.15 -0.04 4.32 4.45 2cz0B1 THR 82 HG23 -0.10 -0.00 -0.08 -0.04 1.22 1.00 2cz0B1 LEU 83 H -0.16 0.55 -0.15 -0.55 8.37 8.06 2cz0B1 LEU 83 HA -0.10 0.02 0.35 -0.75 4.35 3.87 2cz0B1 LEU 83 HB2 -0.44 0.07 0.12 -0.04 1.64 1.35 2cz0B1 LEU 83 HB3 -0.29 -0.03 -0.07 -0.04 1.64 1.21 2cz0B1 LEU 83 HG -0.29 0.10 0.02 -0.04 1.64 1.43 2cz0B1 LEU 83 HD13 -0.87 -0.02 -0.24 -0.04 0.93 -0.24 2cz0B1 LEU 83 HD23 -0.15 0.01 -0.05 -0.04 0.89 0.66 2cz0B1 MET 84 H -0.03 0.62 -0.17 -0.55 8.47 8.35 2cz0B1 MET 84 HA 0.10 0.02 0.38 -0.75 4.52 4.26 2cz0B1 MET 84 HB2 -0.02 0.13 0.10 -0.04 2.15 2.32 2cz0B1 MET 84 HB3 0.03 -0.12 -0.01 -0.04 2.03 1.89 2cz0B1 MET 84 HG2 0.13 0.25 0.03 -0.04 2.63 3.00 2cz0B1 MET 84 HG3 0.08 -0.06 -0.07 -0.04 2.56 2.47 2cz0B1 MET 84 HE3 0.22 -0.02 -0.04 -0.04 2.10 2.23 2cz0B1 VAL 85 H -0.06 0.55 -0.27 -0.55 8.24 7.91 2cz0B1 VAL 85 HA -0.03 0.31 0.71 -0.75 4.13 4.37 2cz0B1 VAL 85 HB -0.08 0.16 0.17 -0.04 2.12 2.33 2cz0B1 VAL 85 HG13 -0.05 -0.03 -0.03 -0.04 0.97 0.81 2cz0B1 VAL 85 HG23 -0.12 0.00 -0.26 -0.04 0.95 0.53 2cz0B1 GLU 86 H -0.04 0.64 0.08 -0.55 8.60 8.73 2cz0B1 GLU 86 HA -0.01 -0.02 0.40 -0.75 4.29 3.90 2cz0B1 GLU 86 HB2 -0.03 0.05 0.13 -0.04 2.09 2.21 2cz0B1 GLU 86 HB3 -0.01 -0.03 0.02 -0.04 1.99 1.93 2cz0B1 GLU 86 HG2 -0.03 -0.06 0.05 -0.04 2.34 2.26 2cz0B1 GLU 86 HG3 -0.05 0.07 0.08 -0.04 2.34 2.40 2cz0B1 LYS 87 H 0.03 0.46 -0.33 -0.55 8.42 8.03 2cz0B1 LYS 87 HA 0.04 0.12 0.63 -0.75 4.32 4.36 2cz0B1 LYS 87 HB2 0.09 -0.06 0.05 -0.04 1.87 1.90 2cz0B1 LYS 87 HB3 0.07 -0.01 0.17 -0.04 1.79 1.98 2cz0B1 LYS 87 HG2 0.09 0.10 0.03 -0.04 1.46 1.64 2cz0B1 LYS 87 HG3 0.23 -0.04 -0.05 -0.04 1.46 1.55 2cz0B1 LYS 87 HD2 0.08 0.01 0.08 -0.04 1.69 1.82 2cz0B1 LYS 87 HD3 0.06 -0.02 -0.08 -0.04 1.68 1.59 2cz0B1 LYS 87 HE2 0.12 -0.13 -0.01 -0.04 2.99 2.93 2cz0B1 LYS 87 HE3 0.18 0.46 0.16 -0.04 2.99 3.76 2cz0B1 GLY 88 H 0.01 0.45 -0.46 -0.55 8.43 7.88 2cz0B1 GLY 88 HA2 0.00 0.04 0.29 -0.51 4.01 3.83 2cz0B1 GLY 88 HA3 0.01 0.03 0.39 -0.51 4.01 3.92 2cz0B1 ILE 89 H 0.02 0.35 -0.02 -0.55 8.25 8.06 2cz0B1 ILE 89 HA 0.01 0.11 0.61 -0.75 4.18 4.16 2cz0B1 ILE 89 HB 0.04 0.01 0.14 -0.04 1.89 2.03 2cz0B1 ILE 89 HG12 0.02 0.00 -0.05 -0.04 1.49 1.42 2cz0B1 ILE 89 HG13 0.03 0.11 -0.21 -0.04 1.21 1.10 2cz0B1 ILE 89 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.77 2cz0B1 ILE 89 HD13 0.05 -0.02 -0.03 -0.04 0.88 0.85 2cz0B1 LEU 90 H -0.01 0.51 0.05 -0.55 8.37 8.38 2cz0B1 LEU 90 HA -0.02 0.13 0.75 -0.75 4.35 4.46 2cz0B1 LEU 90 HB2 -0.05 -0.01 -0.23 -0.04 1.64 1.32 2cz0B1 LEU 90 HB3 -0.05 -0.03 0.00 -0.04 1.64 1.52 2cz0B1 LEU 90 HG 0.00 -0.04 -0.26 -0.04 1.64 1.31 2cz0B1 LEU 90 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 2cz0B1 LEU 90 HD23 -0.00 0.07 -0.05 -0.04 0.89 0.86 2cz0B1 THR 91 H -0.03 0.10 0.13 -0.55 8.28 7.93 2cz0B1 THR 91 HA -0.04 0.38 1.04 -0.75 4.39 5.02 2cz0B1 THR 91 HB -0.03 -0.06 0.15 -0.04 4.32 4.34 2cz0B1 THR 91 HG23 -0.02 0.07 -0.07 -0.04 1.22 1.16 2cz0B1 GLN 92 H -0.05 0.25 0.15 -0.55 8.47 8.27 2cz0B1 GLN 92 HA -0.14 0.15 0.49 -0.75 4.36 4.11 2cz0B1 GLN 92 HB2 -0.07 0.07 0.12 -0.04 2.15 2.23 2cz0B1 GLN 92 HB3 -0.04 -0.01 0.08 -0.04 2.02 2.01 2cz0B1 GLN 92 HG2 -0.05 -0.06 -0.00 -0.04 2.40 2.24 2cz0B1 GLN 92 HG3 -0.14 0.08 0.07 -0.04 2.39 2.36 2cz0B1 GLN 92 HE21 -0.00 -0.07 0.00 -0.04 6.97 6.86 2cz0B1 GLN 92 HE22 0.01 0.15 -0.08 -0.04 7.69 7.73 2cz0B1 ASP 93 H -0.03 0.10 -0.12 -0.55 8.40 7.80 2cz0B1 ASP 93 HA -0.01 0.10 0.37 -0.75 4.63 4.34 2cz0B1 ASP 93 HB2 -0.01 0.03 0.09 -0.04 2.71 2.77 2cz0B1 ASP 93 HB3 -0.01 -0.02 0.03 -0.04 2.70 2.66 2cz0B1 GLU 94 H -0.03 0.09 -0.29 -0.55 8.60 7.82 2cz0B1 GLU 94 HA -0.01 0.12 0.45 -0.75 4.29 4.10 2cz0B1 GLU 94 HB2 -0.01 0.05 0.08 -0.04 2.09 2.17 2cz0B1 GLU 94 HB3 -0.01 -0.02 0.08 -0.04 1.99 1.99 2cz0B1 GLU 94 HG2 -0.03 0.07 0.13 -0.04 2.34 2.47 2cz0B1 GLU 94 HG3 -0.02 0.06 -0.16 -0.04 2.34 2.17 2cz0B1 LEU 95 H -0.06 0.35 -0.19 -0.55 8.37 7.91 2cz0B1 LEU 95 HA 0.00 0.04 0.43 -0.75 4.35 4.07 2cz0B1 LEU 95 HB2 -0.23 0.07 0.16 -0.04 1.64 1.60 2cz0B1 LEU 95 HB3 -0.38 0.02 -0.02 -0.04 1.64 1.23 2cz0B1 LEU 95 HG -0.15 0.00 0.01 -0.04 1.64 1.47 2cz0B1 LEU 95 HD13 -0.46 -0.00 -0.10 -0.04 0.93 0.32 2cz0B1 LEU 95 HD23 -0.10 -0.00 -0.02 -0.04 0.89 0.72 2cz0B1 GLU 96 H 0.00 0.57 -0.12 -0.55 8.60 8.51 2cz0B1 GLU 96 HA 0.12 0.17 0.49 -0.75 4.29 4.32 2cz0B1 GLU 96 HB2 0.02 0.01 0.11 -0.04 2.09 2.18 2cz0B1 GLU 96 HB3 0.04 -0.03 -0.03 -0.04 1.99 1.92 2cz0B1 GLU 96 HG2 0.15 0.07 0.05 -0.04 2.34 2.57 2cz0B1 GLU 96 HG3 0.04 0.09 0.05 -0.04 2.34 2.49 2cz0B1 SER 97 H 0.01 0.60 -0.08 -0.55 8.46 8.44 2cz0B1 SER 97 HA 0.01 0.02 0.48 -0.75 4.49 4.25 2cz0B1 SER 97 HB2 0.01 0.03 0.17 -0.04 3.95 4.12 2cz0B1 SER 97 HB3 0.00 -0.04 0.01 -0.04 3.93 3.87 2cz0B1 LEU 98 H 0.02 0.53 -0.16 -0.55 8.37 8.22 2cz0B1 LEU 98 HA 0.01 0.03 0.46 -0.75 4.35 4.10 2cz0B1 LEU 98 HB2 0.04 0.12 0.15 -0.04 1.64 1.90 2cz0B1 LEU 98 HB3 0.02 -0.06 -0.00 -0.04 1.64 1.57 2cz0B1 LEU 98 HG 0.01 0.02 0.06 -0.04 1.64 1.70 2cz0B1 LEU 98 HD13 0.01 -0.03 -0.05 -0.04 0.93 0.83 2cz0B1 LEU 98 HD23 0.01 -0.02 0.00 -0.04 0.89 0.85 2cz0B1 ALA 99 H 0.06 0.45 -0.20 -0.55 8.40 8.17 2cz0B1 ALA 99 HA -0.01 0.06 0.69 -0.75 4.34 4.33 2cz0B1 ALA 99 HB3 0.03 -0.01 0.03 -0.04 1.41 1.42 2cz0B1 GLY 100 H 0.01 0.34 -0.35 -0.55 8.43 7.89 2cz0B1 GLY 100 HA2 -0.00 -0.00 0.28 -0.51 4.01 3.77 2cz0B1 GLY 100 HA3 -0.01 0.01 0.40 -0.51 4.01 3.90 2cz0B1 GLY 101 H 0.01 0.43 0.04 -0.55 8.43 8.36 2cz0B1 GLY 101 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.78 2cz0B1 GLY 101 HA3 -0.03 0.12 0.33 -0.51 4.01 3.92 2cz0B1 PRO 102 HA 0.04 -0.04 0.39 -0.51 4.44 4.32 2cz0B1 PRO 102 HB2 -0.02 0.05 -0.03 -0.04 2.28 2.23 2cz0B1 PRO 102 HB3 -0.00 -0.01 0.06 -0.04 2.02 2.02 2cz0B1 PRO 102 HG2 -0.03 0.04 0.07 -0.04 2.03 2.08 2cz0B1 PRO 102 HG3 -0.01 0.02 0.07 -0.04 2.03 2.06 2cz0B1 PRO 102 HD2 -0.03 0.15 0.17 -0.04 3.68 3.92 2cz0B1 PRO 102 HD3 -0.02 0.12 0.20 -0.04 3.65 3.91 2cz0B1 PHE 103 H 0.13 0.07 -0.00 -0.55 8.34 7.99 2cz0B1 PHE 103 HA -0.04 0.19 0.64 -0.75 4.62 4.66 2cz0B1 PHE 103 HB2 -0.04 0.11 -0.22 -0.04 3.15 2.96 2cz0B1 PHE 103 HB3 -0.03 -0.09 0.10 -0.04 3.06 3.00 2cz0B1 PHE 103 HD2 -0.04 0.14 -0.22 -0.04 7.28 7.12 2cz0B1 PHE 103 HE2 -0.06 -0.02 -0.10 -0.04 7.38 7.17 2cz0B1 PHE 103 HZ -0.07 -0.02 -0.12 -0.04 7.32 7.08 2cz0B1 PRO 104 HA 0.06 -0.00 0.52 -0.51 4.44 4.50 2cz0B1 PRO 104 HB2 -0.02 0.10 -0.06 -0.04 2.28 2.26 2cz0B1 PRO 104 HB3 -0.03 -0.01 0.08 -0.04 2.02 2.01 2cz0B1 PRO 104 HG2 0.00 0.05 0.00 -0.04 2.03 2.04 2cz0B1 PRO 104 HG3 -0.11 0.02 -0.01 -0.04 2.03 1.90 2cz0B1 PRO 104 HD2 0.03 0.22 -0.10 -0.04 3.68 3.79 2cz0B1 PRO 104 HD3 0.02 0.02 -0.16 -0.04 3.65 3.48 2cz0B1 LEU 105 H 0.04 0.08 0.17 -0.55 8.37 8.11 2cz0B1 LEU 105 HA 0.07 0.16 0.73 -0.75 4.35 4.56 2cz0B1 LEU 105 HB2 -0.03 0.04 0.07 -0.04 1.64 1.68 2cz0B1 LEU 105 HB3 -0.05 -0.03 0.14 -0.04 1.64 1.65 2cz0B1 LEU 105 HG -0.04 0.05 -0.06 -0.04 1.64 1.55 2cz0B1 LEU 105 HD13 -0.12 -0.02 -0.03 -0.04 0.93 0.71 2cz0B1 LEU 105 HD23 -0.22 0.02 -0.20 -0.04 0.89 0.44 2cz0B1 SER 106 H -0.04 0.10 0.06 -0.55 8.46 8.04 2cz0B1 SER 106 HA 0.00 -0.04 0.55 -0.75 4.49 4.24 2cz0B1 SER 106 HB2 -0.12 -0.07 -0.03 -0.04 3.95 3.69 2cz0B1 SER 106 HB3 -0.12 0.09 -0.25 -0.04 3.93 3.62 2cz0B1 ARG 107 H -0.03 0.49 0.17 -0.55 8.46 8.53 2cz0B1 ARG 107 HA -0.02 0.05 0.56 -0.75 4.34 4.17 2cz0B1 ARG 107 HB2 -0.03 0.13 0.10 -0.04 1.90 2.05 2cz0B1 ARG 107 HB3 -0.02 0.03 0.07 -0.04 1.80 1.85 2cz0B1 ARG 107 HG2 0.00 -0.03 0.06 -0.04 1.67 1.66 2cz0B1 ARG 107 HG3 0.01 -0.10 0.12 -0.04 1.67 1.67 2cz0B1 ARG 107 HD2 0.02 -0.14 0.07 -0.04 3.22 3.13 2cz0B1 ARG 107 HD3 0.00 0.08 0.02 -0.04 3.22 3.28 2cz0B1 PRO 108 HA -0.05 0.02 0.44 -0.51 4.44 4.34 2cz0B1 PRO 108 HB2 -0.00 0.04 -0.06 -0.04 2.28 2.22 2cz0B1 PRO 108 HB3 -0.00 0.02 0.10 -0.04 2.02 2.09 2cz0B1 PRO 108 HG2 -0.01 -0.00 0.08 -0.04 2.03 2.05 2cz0B1 PRO 108 HG3 -0.02 0.03 0.09 -0.04 2.03 2.10 2cz0B1 PRO 108 HD2 -0.01 0.06 0.19 -0.04 3.68 3.87 2cz0B1 PRO 108 HD3 -0.02 0.13 0.23 -0.04 3.65 3.95 2cz0B1 SER 109 H -0.02 0.07 0.16 -0.55 8.46 8.13 2cz0B1 SER 109 HA 0.01 0.10 0.53 -0.75 4.49 4.38 2cz0B1 SER 109 HB2 0.07 0.04 0.14 -0.04 3.95 4.15 2cz0B1 SER 109 HB3 0.11 0.00 0.12 -0.04 3.93 4.13 2cz0B1 GLU 110 H 0.14 0.17 0.14 -0.55 8.60 8.50 2cz0B1 GLU 110 HA 0.06 0.22 0.85 -0.75 4.29 4.66 2cz0B1 GLU 110 HB2 0.08 0.02 0.06 -0.04 2.09 2.20 2cz0B1 GLU 110 HB3 0.05 -0.04 0.16 -0.04 1.99 2.12 2cz0B1 GLU 110 HG2 0.03 0.00 -0.10 -0.04 2.34 2.24 2cz0B1 GLU 110 HG3 0.04 0.14 -0.17 -0.04 2.34 2.30 2cz0B1 SER 111 H 0.20 0.19 -0.13 -0.55 8.46 8.18 2cz0B1 SER 111 HA 0.06 0.18 0.80 -0.75 4.49 4.78 2cz0B1 SER 111 HB2 0.09 0.10 -0.21 -0.04 3.95 3.89 2cz0B1 SER 111 HB3 0.22 -0.01 -0.07 -0.04 3.93 4.03 2cz0B1 GLU 112 H 0.00 0.19 0.11 -0.55 8.60 8.35 2cz0B1 GLU 112 HA 0.09 0.17 0.69 -0.75 4.29 4.48 2cz0B1 GLU 112 HB2 -0.02 0.06 0.03 -0.04 2.09 2.12 2cz0B1 GLU 112 HB3 0.01 -0.00 0.13 -0.04 1.99 2.08 2cz0B1 GLU 112 HG2 0.04 0.04 -0.03 -0.04 2.34 2.35 2cz0B1 GLU 112 HG3 0.03 -0.04 0.01 -0.04 2.34 2.30 2cz0B1 GLY 113 H -0.31 -0.09 -0.29 -0.55 8.43 7.19 2cz0B1 GLY 113 HA2 -0.83 -0.04 0.28 -0.51 4.01 2.92 2cz0B1 GLY 113 HA3 -0.82 0.18 0.61 -0.51 4.01 3.47 2cz0B1 ARG 114 H -0.12 0.56 0.15 -0.55 8.46 8.50 2cz0B1 ARG 114 HA -0.02 0.15 0.55 -0.75 4.34 4.26 2cz0B1 ARG 114 HB2 0.05 0.06 0.04 -0.04 1.90 2.01 2cz0B1 ARG 114 HB3 0.00 0.02 -0.09 -0.04 1.80 1.69 2cz0B1 ARG 114 HG2 0.03 -0.06 -0.12 -0.04 1.67 1.47 2cz0B1 ARG 114 HG3 0.23 0.05 -0.31 -0.04 1.67 1.60 2cz0B1 ARG 114 HD2 0.11 0.03 -0.09 -0.04 3.22 3.24 2cz0B1 ARG 114 HD3 0.06 -0.02 -0.10 -0.04 3.22 3.12 2cz0B1 PRO 115 HA 0.07 -0.00 0.38 -0.51 4.44 4.38 2cz0B1 PRO 115 HB2 -0.01 0.25 -0.08 -0.04 2.28 2.40 2cz0B1 PRO 115 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 2cz0B1 PRO 115 HG2 0.00 0.03 -0.01 -0.04 2.03 2.01 2cz0B1 PRO 115 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 2cz0B1 PRO 115 HD2 0.02 0.10 0.11 -0.04 3.68 3.87 2cz0B1 PRO 115 HD3 0.01 0.14 0.13 -0.04 3.65 3.89 2cz0B1 ALA 116 H 0.03 0.37 0.18 -0.55 8.40 8.43 2cz0B1 ALA 116 HA -0.83 -0.01 0.53 -0.75 4.34 3.28 2cz0B1 ALA 116 HB3 -0.12 0.01 0.01 -0.04 1.41 1.27 2cz0B1 PRO 117 HA -0.10 0.04 0.29 -0.51 4.44 4.16 2cz0B1 PRO 117 HB2 -0.12 0.05 -0.19 -0.04 2.28 1.98 2cz0B1 PRO 117 HB3 -0.07 0.05 0.07 -0.04 2.02 2.03 2cz0B1 PRO 117 HG2 -0.26 -0.07 0.15 -0.04 2.03 1.81 2cz0B1 PRO 117 HG3 -0.17 0.11 0.09 -0.04 2.03 2.02 2cz0B1 PRO 117 HD2 -0.83 -0.00 0.16 -0.04 3.68 2.96 2cz0B1 PRO 117 HD3 -1.61 0.11 0.22 -0.04 3.65 2.33 2cz0B1 VAL 118 H -0.05 0.08 0.14 -0.55 8.24 7.86 2cz0B1 VAL 118 HA -0.05 0.16 0.49 -0.75 4.13 3.97 2cz0B1 VAL 118 HB -0.03 0.03 0.08 -0.04 2.12 2.16 2cz0B1 VAL 118 HG13 -0.02 -0.00 0.06 -0.04 0.97 0.97 2cz0B1 VAL 118 HG23 -0.02 -0.01 -0.05 -0.04 0.95 0.83 2cz0B1 GLU 119 H -0.03 0.05 -0.01 -0.55 8.60 8.06 2cz0B1 GLU 119 HA -0.03 0.19 0.91 -0.75 4.29 4.61 2cz0B1 GLU 119 HB2 -0.01 -0.02 0.18 -0.04 2.09 2.19 2cz0B1 GLU 119 HB3 -0.01 0.04 0.01 -0.04 1.99 1.99 2cz0B1 GLU 119 HG2 -0.02 -0.08 -0.09 -0.04 2.34 2.12 2cz0B1 GLU 119 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.30 2cz0B1 THR 120 H -0.04 0.27 0.07 -0.55 8.28 8.02 2cz0B1 THR 120 HA -0.01 0.23 0.64 -0.75 4.39 4.50 2cz0B1 THR 120 HB 0.02 -0.01 0.02 -0.04 4.32 4.31 2cz0B1 THR 120 HG23 -0.05 0.02 -0.35 -0.04 1.22 0.79 2cz0B1 THR 121 H -0.13 0.28 0.12 -0.55 8.28 8.00 2cz0B1 THR 121 HA -0.24 0.20 1.01 -0.75 4.39 4.60 2cz0B1 THR 121 HB -0.92 0.00 -0.04 -0.04 4.32 3.33 2cz0B1 THR 121 HG23 -0.50 -0.00 -0.19 -0.04 1.22 0.49 2cz0B1 THR 122 H -0.27 0.18 0.09 -0.55 8.28 7.72 2cz0B1 THR 122 HA -0.09 0.12 0.80 -0.75 4.39 4.47 2cz0B1 THR 122 HB -0.10 -0.03 0.17 -0.04 4.32 4.32 2cz0B1 THR 122 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 2cz0B1 PHE 123 H -0.09 0.18 0.07 -0.55 8.34 7.96 2cz0B1 PHE 123 HA -0.04 0.12 0.63 -0.75 4.62 4.57 2cz0B1 PHE 123 HB2 -0.54 -0.02 -0.10 -0.04 3.15 2.45 2cz0B1 PHE 123 HB3 -0.17 -0.00 -0.04 -0.04 3.06 2.81 2cz0B1 PHE 123 HD2 -0.62 -0.03 -0.08 -0.04 7.28 6.52 2cz0B1 PHE 123 HE2 -0.13 0.04 -0.13 -0.04 7.38 7.12 2cz0B1 PHE 123 HZ -0.08 0.08 -0.32 -0.04 7.32 6.96 2cz0B1 GLU 124 H 0.15 0.15 0.13 -0.55 8.60 8.48 2cz0B1 GLU 124 HA 0.11 0.16 0.83 -0.75 4.29 4.64 2cz0B1 GLU 124 HB2 0.05 0.01 -0.02 -0.04 2.09 2.09 2cz0B1 GLU 124 HB3 0.04 0.02 0.06 -0.04 1.99 2.07 2cz0B1 GLU 124 HG2 0.04 -0.02 -0.18 -0.04 2.34 2.14 2cz0B1 GLU 124 HG3 0.02 0.01 -0.04 -0.04 2.34 2.29 2cz0B1 VAL 125 H 0.05 0.12 0.06 -0.55 8.24 7.92 2cz0B1 VAL 125 HA 0.06 0.06 0.33 -0.75 4.13 3.82 2cz0B1 VAL 125 HB 0.02 -0.01 0.07 -0.04 2.12 2.16 2cz0B1 VAL 125 HG13 0.03 0.02 -0.08 -0.04 0.97 0.90 2cz0B1 VAL 125 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.82 2cz0B1 GLY 126 H 0.02 0.69 0.33 -0.55 8.43 8.93 2cz0B1 GLY 126 HA2 0.00 -0.01 0.37 -0.51 4.01 3.87 2cz0B1 GLY 126 HA3 0.01 0.08 0.64 -0.51 4.01 4.24 2cz0B1 GLN 127 H 0.02 0.51 -0.06 -0.55 8.47 8.40 2cz0B1 GLN 127 HA 0.01 0.07 0.49 -0.75 4.36 4.18 2cz0B1 GLN 127 HB2 0.05 -0.02 0.09 -0.04 2.15 2.23 2cz0B1 GLN 127 HB3 0.05 0.04 0.07 -0.04 2.02 2.15 2cz0B1 GLN 127 HG2 0.05 0.02 0.02 -0.04 2.40 2.45 2cz0B1 GLN 127 HG3 0.06 0.08 -0.01 -0.04 2.39 2.48 2cz0B1 GLN 127 HE21 0.04 0.19 0.09 -0.04 6.97 7.25 2cz0B1 GLN 127 HE22 0.05 0.06 0.05 -0.04 7.69 7.81 2cz0B1 ARG 128 H -0.01 0.10 0.25 -0.55 8.46 8.24 2cz0B1 ARG 128 HA -0.09 0.32 1.02 -0.75 4.34 4.85 2cz0B1 ARG 128 HB2 -0.02 -0.08 0.20 -0.04 1.90 1.96 2cz0B1 ARG 128 HB3 -0.04 0.02 0.05 -0.04 1.80 1.79 2cz0B1 ARG 128 HG2 -0.05 0.07 -0.05 -0.04 1.67 1.61 2cz0B1 ARG 128 HG3 -0.03 0.04 -0.05 -0.04 1.67 1.58 2cz0B1 ARG 128 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.14 2cz0B1 ARG 128 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.17 2cz0B1 VAL 129 H -0.16 0.69 0.38 -0.55 8.24 8.61 2cz0B1 VAL 129 HA -0.16 0.12 0.97 -0.75 4.13 4.31 2cz0B1 VAL 129 HB -0.58 -0.06 -0.24 -0.04 2.12 1.19 2cz0B1 VAL 129 HG13 -0.31 -0.01 -0.21 -0.04 0.97 0.41 2cz0B1 VAL 129 HG23 -0.48 0.11 -0.10 -0.04 0.95 0.44 2cz0B1 ARG 130 H -0.08 0.61 0.13 -0.55 8.46 8.57 2cz0B1 ARG 130 HA 0.03 0.32 0.83 -0.75 4.34 4.77 2cz0B1 ARG 130 HB2 0.00 -0.10 -0.14 -0.04 1.90 1.62 2cz0B1 ARG 130 HB3 0.00 -0.01 -0.12 -0.04 1.80 1.63 2cz0B1 ARG 130 HG2 0.01 0.15 -0.30 -0.04 1.67 1.50 2cz0B1 ARG 130 HG3 0.02 0.03 -0.38 -0.04 1.67 1.30 2cz0B1 ARG 130 HD2 0.01 -0.07 -0.11 -0.04 3.22 3.01 2cz0B1 ARG 130 HD3 0.01 0.09 -0.04 -0.04 3.22 3.24 2cz0B1 VAL 131 H 0.08 0.61 0.14 -0.55 8.24 8.52 2cz0B1 VAL 131 HA 0.05 0.19 0.77 -0.75 4.13 4.38 2cz0B1 VAL 131 HB -0.01 -0.04 0.26 -0.04 2.12 2.28 2cz0B1 VAL 131 HG13 -0.06 0.02 -0.10 -0.04 0.97 0.79 2cz0B1 VAL 131 HG23 0.18 -0.00 -0.04 -0.04 0.95 1.05 2cz0B1 ARG 132 H 0.06 0.61 0.21 -0.55 8.46 8.79 2cz0B1 ARG 132 HA 0.03 -0.02 0.28 -0.75 4.34 3.88 2cz0B1 ARG 132 HB2 0.08 0.00 0.04 -0.04 1.90 1.98 2cz0B1 ARG 132 HB3 0.05 -0.03 -0.13 -0.04 1.80 1.65 2cz0B1 ARG 132 HG2 0.06 -0.04 -0.16 -0.04 1.67 1.50 2cz0B1 ARG 132 HG3 0.08 -0.01 -0.40 -0.04 1.67 1.30 2cz0B1 ARG 132 HD2 0.16 0.07 -0.12 -0.04 3.22 3.29 2cz0B1 ARG 132 HD3 0.09 -0.07 -0.07 -0.04 3.22 3.12 2cz0B1 ASP 133 H 0.01 0.13 0.08 -0.55 8.40 8.07 2cz0B1 ASP 133 HA -0.08 0.11 0.60 -0.75 4.63 4.52 2cz0B1 ASP 133 HB2 0.00 0.06 0.12 -0.04 2.71 2.86 2cz0B1 ASP 133 HB3 0.03 -0.05 0.21 -0.04 2.70 2.86 2cz0B1 GLU 134 H -0.13 0.51 0.01 -0.55 8.60 8.45 2cz0B1 GLU 134 HA 0.08 0.14 0.81 -0.75 4.29 4.56 2cz0B1 GLU 134 HB2 -0.01 0.04 -0.12 -0.04 2.09 1.95 2cz0B1 GLU 134 HB3 0.03 0.02 -0.15 -0.04 1.99 1.85 2cz0B1 GLU 134 HG2 0.06 0.02 -0.07 -0.04 2.34 2.30 2cz0B1 GLU 134 HG3 0.04 -0.07 -0.52 -0.04 2.34 1.75 2cz0B1 TYR 135 H 0.19 0.21 0.10 -0.55 8.29 8.25 2cz0B1 TYR 135 HA -0.03 0.17 0.83 -0.75 4.56 4.77 2cz0B1 TYR 135 HB2 -0.00 -0.03 0.10 -0.04 3.06 3.09 2cz0B1 TYR 135 HB3 -0.01 0.02 -0.05 -0.04 2.98 2.90 2cz0B1 TYR 135 HD2 -0.01 -0.02 -0.13 -0.04 7.15 6.95 2cz0B1 TYR 135 HE2 -0.02 0.01 -0.10 -0.04 6.85 6.70 2cz0B1 VAL 136 H -0.01 0.27 0.04 -0.55 8.24 8.00 2cz0B1 VAL 136 HA 0.04 0.16 0.80 -0.75 4.13 4.37 2cz0B1 VAL 136 HB -0.06 0.08 -0.01 -0.04 2.12 2.09 2cz0B1 VAL 136 HG13 -0.03 0.01 -0.25 -0.04 0.97 0.66 2cz0B1 VAL 136 HG23 0.01 -0.02 -0.29 -0.04 0.95 0.60 2cz0B1 PRO 137 HA 0.08 0.07 0.51 -0.51 4.44 4.59 2cz0B1 PRO 137 HB2 0.08 0.02 -0.07 -0.04 2.28 2.26 2cz0B1 PRO 137 HB3 0.06 0.01 0.05 -0.04 2.02 2.10 2cz0B1 PRO 137 HG2 0.04 -0.05 0.03 -0.04 2.03 2.00 2cz0B1 PRO 137 HG3 0.04 0.06 0.05 -0.04 2.03 2.14 2cz0B1 PRO 137 HD2 0.02 0.07 0.19 -0.04 3.68 3.92 2cz0B1 PRO 137 HD3 0.05 0.20 0.09 -0.04 3.65 3.95 2cz0B1 GLY 138 H 0.02 0.00 -0.26 -0.55 8.43 7.65 2cz0B1 GLY 138 HA2 0.20 0.14 0.63 -0.51 4.01 4.48 2cz0B1 GLY 138 HA3 0.09 -0.07 0.27 -0.51 4.01 3.78 2cz0B1 HIS 139 H -0.05 0.06 0.03 -0.55 8.41 7.92 2cz0B1 HIS 139 HA -0.09 0.14 0.35 -0.75 4.63 4.27 2cz0B1 HIS 139 HB2 -0.86 0.04 0.04 -0.04 3.26 2.43 2cz0B1 HIS 139 HB3 -0.23 -0.04 -0.06 -0.04 3.20 2.83 2cz0B1 HIS 139 HD2 -0.10 0.04 -0.20 -0.04 6.97 6.66 2cz0B1 HIS 139 HE1 0.01 0.01 -0.11 -0.04 7.75 7.61 2cz0B1 ILE 140 H -0.39 0.34 0.17 -0.55 8.25 7.83 2cz0B1 ILE 140 HA -0.35 -0.05 0.44 -0.75 4.18 3.46 2cz0B1 ILE 140 HB -0.18 0.14 -0.21 -0.04 1.89 1.61 2cz0B1 ILE 140 HG12 -0.60 -0.17 -0.09 -0.04 1.49 0.60 2cz0B1 ILE 140 HG13 -0.34 -0.10 0.04 -0.04 1.21 0.77 2cz0B1 ILE 140 HG23 -0.16 0.06 -0.05 -0.04 0.93 0.73 2cz0B1 ILE 140 HD13 -0.34 0.03 -0.07 -0.04 0.88 0.46 2cz0B1 ARG 141 H -0.11 0.12 0.01 -0.55 8.46 7.92 2cz0B1 ARG 141 HA -0.10 0.24 0.81 -0.75 4.34 4.54 2cz0B1 ARG 141 HB2 0.20 -0.07 0.16 -0.04 1.90 2.16 2cz0B1 ARG 141 HB3 0.14 0.05 0.22 -0.04 1.80 2.17 2cz0B1 ARG 141 HG2 -0.25 -0.10 -0.19 -0.04 1.67 1.09 2cz0B1 ARG 141 HG3 0.07 -0.01 -0.00 -0.04 1.67 1.68 2cz0B1 ARG 141 HD2 -0.09 0.20 -0.08 -0.04 3.22 3.21 2cz0B1 ARG 141 HD3 0.11 -0.03 -0.10 -0.04 3.22 3.16 2cz0B1 MET 142 H -0.31 0.25 -0.57 -0.55 8.47 7.30 2cz0B1 MET 142 HA -0.21 0.18 0.82 -0.75 4.52 4.55 2cz0B1 MET 142 HB2 -0.89 -0.07 -0.05 -0.04 2.15 1.10 2cz0B1 MET 142 HB3 -0.50 0.01 0.05 -0.04 2.03 1.54 2cz0B1 MET 142 HG2 -0.31 0.16 -0.33 -0.04 2.63 2.10 2cz0B1 MET 142 HG3 -0.25 -0.02 -0.08 -0.04 2.56 2.16 2cz0B1 MET 142 HE3 -0.30 -0.00 -0.15 -0.04 2.10 1.61 2cz0B1 PRO 143 HA -0.16 0.13 0.50 -0.51 4.44 4.40 2cz0B1 PRO 143 HB2 -0.46 -0.05 -0.01 -0.04 2.28 1.71 2cz0B1 PRO 143 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 2cz0B1 PRO 143 HG2 -0.87 0.00 0.02 -0.04 2.03 1.14 2cz0B1 PRO 143 HG3 -0.11 0.05 0.03 -0.04 2.03 1.95 2cz0B1 PRO 143 HD2 -0.26 0.09 0.13 -0.04 3.68 3.60 2cz0B1 PRO 143 HD3 -0.11 0.19 -0.05 -0.04 3.65 3.64 2cz0B1 ALA 144 H -0.13 0.19 0.17 -0.55 8.40 8.09 2cz0B1 ALA 144 HA -0.22 0.11 0.25 -0.75 4.34 3.72 2cz0B1 ALA 144 HB3 -0.07 0.04 0.10 -0.04 1.41 1.43 2cz0B1 TYR 145 H -0.08 0.02 -0.39 -0.55 8.29 7.29 2cz0B1 TYR 145 HA -0.14 0.14 0.36 -0.75 4.56 4.17 2cz0B1 TYR 145 HB2 -0.28 0.06 0.01 -0.04 3.06 2.82 2cz0B1 TYR 145 HB3 0.02 0.08 -0.02 -0.04 2.98 3.03 2cz0B1 TYR 145 HD2 -0.19 0.06 -0.24 -0.04 7.15 6.73 2cz0B1 TYR 145 HE2 -0.08 -0.04 -0.10 -0.04 6.85 6.59 2cz0B1 CYS 146 H -0.59 0.40 -0.42 -0.55 8.50 7.34 2cz0B1 CYS 146 HA -0.48 0.25 0.91 -0.75 4.58 4.51 2cz0B1 CYS 146 HB2 -0.92 -0.05 0.03 -0.04 2.97 1.98 2cz0B1 CYS 146 HB3 -0.80 -0.08 -0.12 -0.04 2.97 1.94 2cz0B1 ARG 147 H -0.26 0.32 -0.19 -0.55 8.46 7.79 2cz0B1 ARG 147 HA -0.18 -0.02 0.33 -0.75 4.34 3.72 2cz0B1 ARG 147 HB2 -0.25 -0.04 0.13 -0.04 1.90 1.69 2cz0B1 ARG 147 HB3 -0.18 0.04 0.10 -0.04 1.80 1.72 2cz0B1 ARG 147 HG2 -0.17 -0.01 -0.17 -0.04 1.67 1.27 2cz0B1 ARG 147 HG3 -0.26 0.08 0.12 -0.04 1.67 1.57 2cz0B1 ARG 147 HD2 -0.39 -0.03 -0.06 -0.04 3.22 2.70 2cz0B1 ARG 147 HD3 -0.60 -0.10 -0.15 -0.04 3.22 2.34 2cz0B1 GLY 148 H -0.07 0.26 0.03 -0.55 8.43 8.10 2cz0B1 GLY 148 HA2 -0.02 0.11 0.33 -0.51 4.01 3.92 2cz0B1 GLY 148 HA3 -0.03 -0.00 0.35 -0.51 4.01 3.81 2cz0B1 ARG 149 H -0.06 0.47 -0.33 -0.55 8.46 7.99 2cz0B1 ARG 149 HA 0.01 0.12 0.65 -0.75 4.34 4.36 2cz0B1 ARG 149 HB2 -0.24 -0.02 -0.01 -0.04 1.90 1.59 2cz0B1 ARG 149 HB3 0.00 -0.09 0.00 -0.04 1.80 1.68 2cz0B1 ARG 149 HG2 -0.18 0.11 -0.35 -0.04 1.67 1.21 2cz0B1 ARG 149 HG3 -0.23 0.05 -0.02 -0.04 1.67 1.42 2cz0B1 ARG 149 HD2 -0.04 -0.08 0.04 -0.04 3.22 3.09 2cz0B1 ARG 149 HD3 -0.05 -0.02 -0.28 -0.04 3.22 2.83 2cz0B1 VAL 150 H 0.12 0.15 0.20 -0.55 8.24 8.16 2cz0B1 VAL 150 HA 0.08 0.34 1.18 -0.75 4.13 4.97 2cz0B1 VAL 150 HB 0.04 -0.06 0.15 -0.04 2.12 2.20 2cz0B1 VAL 150 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.82 2cz0B1 VAL 150 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 2cz0B1 GLY 151 H -0.14 0.64 0.37 -0.55 8.43 8.74 2cz0B1 GLY 151 HA2 -0.21 0.12 0.75 -0.51 4.01 4.16 2cz0B1 GLY 151 HA3 -0.85 -0.00 0.22 -0.51 4.01 2.87 2cz0B1 THR 152 H -0.25 0.61 0.35 -0.55 8.28 8.44 2cz0B1 THR 152 HA -0.12 0.32 1.19 -0.75 4.39 5.02 2cz0B1 THR 152 HB -0.07 -0.06 0.09 -0.04 4.32 4.24 2cz0B1 THR 152 HG23 -0.03 0.07 -0.22 -0.04 1.22 1.00 2cz0B1 ILE 153 H -0.08 0.67 0.21 -0.55 8.25 8.50 2cz0B1 ILE 153 HA -0.01 0.15 0.48 -0.75 4.18 4.05 2cz0B1 ILE 153 HB 0.02 -0.07 0.20 -0.04 1.89 2.00 2cz0B1 ILE 153 HG12 -0.13 0.16 -0.03 -0.04 1.49 1.45 2cz0B1 ILE 153 HG13 -0.01 -0.03 -0.17 -0.04 1.21 0.95 2cz0B1 ILE 153 HG23 0.19 -0.02 -0.41 -0.04 0.93 0.66 2cz0B1 ILE 153 HD13 -0.32 -0.00 -0.19 -0.04 0.88 0.32 2cz0B1 SER 154 H 0.09 0.77 0.44 -0.55 8.46 9.22 2cz0B1 SER 154 HA 0.05 0.16 1.01 -0.75 4.49 4.96 2cz0B1 SER 154 HB2 0.08 -0.02 0.12 -0.04 3.95 4.09 2cz0B1 SER 154 HB3 0.05 0.02 0.01 -0.04 3.93 3.97 2cz0B1 HIS 155 H 0.13 0.26 0.19 -0.55 8.41 8.45 2cz0B1 HIS 155 HA -0.06 0.14 0.62 -0.75 4.63 4.58 2cz0B1 HIS 155 HB2 -0.15 0.11 -0.23 -0.04 3.26 2.96 2cz0B1 HIS 155 HB3 -0.67 -0.16 0.00 -0.04 3.20 2.33 2cz0B1 HIS 155 HD2 -0.08 0.05 0.06 -0.04 6.97 6.96 2cz0B1 HIS 155 HE1 -0.09 -0.11 -0.09 -0.04 7.75 7.42 2cz0B1 ARG 156 H -0.48 0.24 0.12 -0.55 8.46 7.79 2cz0B1 ARG 156 HA -0.47 0.24 1.01 -0.75 4.34 4.37 2cz0B1 ARG 156 HB2 -0.03 -0.01 -0.01 -0.04 1.90 1.82 2cz0B1 ARG 156 HB3 -0.20 -0.05 0.12 -0.04 1.80 1.63 2cz0B1 ARG 156 HG2 -0.32 0.20 -0.16 -0.04 1.67 1.36 2cz0B1 ARG 156 HG3 -0.86 -0.02 0.02 -0.04 1.67 0.77 2cz0B1 ARG 156 HD2 -0.02 -0.04 -0.00 -0.04 3.22 3.12 2cz0B1 ARG 156 HD3 0.16 0.24 0.04 -0.04 3.22 3.62 2cz0B1 THR 157 H -0.31 0.57 0.26 -0.55 8.28 8.25 2cz0B1 THR 157 HA -0.07 -0.00 0.37 -0.75 4.39 3.93 2cz0B1 THR 157 HB 0.26 -0.12 0.13 -0.04 4.32 4.54 2cz0B1 THR 157 HG23 0.21 0.04 -0.02 -0.04 1.22 1.41 2cz0B1 THR 158 H -0.01 0.08 0.22 -0.55 8.28 8.02 2cz0B1 THR 158 HA -0.12 0.19 0.69 -0.75 4.39 4.39 2cz0B1 THR 158 HB -0.06 0.01 0.17 -0.04 4.32 4.40 2cz0B1 THR 158 HG23 -0.06 0.01 0.06 -0.04 1.22 1.19 2cz0B1 GLU 159 H -0.17 -0.02 -0.17 -0.55 8.60 7.69 2cz0B1 GLU 159 HA -0.36 0.23 0.86 -0.75 4.29 4.27 2cz0B1 GLU 159 HB2 -0.63 -0.07 -0.02 -0.04 2.09 1.33 2cz0B1 GLU 159 HB3 -0.86 0.05 0.08 -0.04 1.99 1.22 2cz0B1 GLU 159 HG2 -0.10 -0.12 -0.26 -0.04 2.34 1.82 2cz0B1 GLU 159 HG3 -0.08 0.00 -0.04 -0.04 2.34 2.18 2cz0B1 LYS 160 H -0.79 0.27 0.14 -0.55 8.42 7.49 2cz0B1 LYS 160 HA -0.35 0.19 0.75 -0.75 4.32 4.16 2cz0B1 LYS 160 HB2 -0.22 -0.00 -0.14 -0.04 1.87 1.46 2cz0B1 LYS 160 HB3 -0.08 -0.04 -0.34 -0.04 1.79 1.29 2cz0B1 LYS 160 HG2 -0.15 0.06 -0.39 -0.04 1.46 0.94 2cz0B1 LYS 160 HG3 -0.21 -0.02 -0.47 -0.04 1.46 0.72 2cz0B1 LYS 160 HD2 -0.08 -0.00 -0.23 -0.04 1.69 1.34 2cz0B1 LYS 160 HD3 -0.05 0.01 -0.19 -0.04 1.68 1.41 2cz0B1 LYS 160 HE2 -0.11 0.00 -0.14 -0.04 2.99 2.71 2cz0B1 LYS 160 HE3 -0.07 -0.00 -0.09 -0.04 2.99 2.79 2cz0B1 TRP 161 H 0.34 0.71 0.33 -0.55 7.97 8.81 2cz0B1 TRP 161 HA 0.10 0.22 0.96 -0.75 4.62 5.16 2cz0B1 TRP 161 HB2 0.32 -0.02 -0.03 -0.04 3.23 3.46 2cz0B1 TRP 161 HB3 0.22 0.06 0.06 -0.04 3.23 3.53 2cz0B1 TRP 161 HD1 0.08 0.01 0.02 -0.04 7.22 7.28 2cz0B1 TRP 161 HE1 0.03 -0.01 -0.05 -0.04 10.20 10.13 2cz0B1 TRP 161 HE3 -0.13 0.08 -0.07 -0.04 7.59 7.43 2cz0B1 TRP 161 HZ2 0.01 0.01 -0.08 -0.04 7.44 7.34 2cz0B1 TRP 161 HZ3 -0.13 -0.12 -0.03 -0.04 7.13 6.81 2cz0B1 TRP 161 HH2 -0.01 -0.06 -0.06 -0.04 7.19 7.01 2cz0B1 PRO 162 HA 0.19 0.31 0.23 -0.51 4.44 4.67 2cz0B1 PRO 162 HB2 0.13 -0.07 -0.08 -0.04 2.28 2.21 2cz0B1 PRO 162 HB3 0.13 0.12 0.05 -0.04 2.02 2.28 2cz0B1 PRO 162 HG2 0.20 -0.06 0.06 -0.04 2.03 2.18 2cz0B1 PRO 162 HG3 0.16 0.06 0.07 -0.04 2.03 2.28 2cz0B1 PRO 162 HD2 0.46 0.05 0.23 -0.04 3.68 4.39 2cz0B1 PRO 162 HD3 0.22 0.19 0.20 -0.04 3.65 4.21 2cz0B1 PHE 163 H 0.22 0.63 0.21 -0.55 8.34 8.85 2cz0B1 PHE 163 HA -0.56 0.10 0.51 -0.75 4.62 3.92 2cz0B1 PHE 163 HB2 -0.05 0.18 0.21 -0.04 3.15 3.45 2cz0B1 PHE 163 HB3 -0.07 -0.13 0.18 -0.04 3.06 3.00 2cz0B1 PHE 163 HD2 -0.20 0.03 -0.15 -0.04 7.28 6.91 2cz0B1 PHE 163 HE2 -0.33 0.02 -0.13 -0.04 7.38 6.90 2cz0B1 PHE 163 HZ 0.09 0.12 -0.14 -0.04 7.32 7.35 2cz0B1 PRO 164 HA -0.08 0.01 0.28 -0.51 4.44 4.15 2cz0B1 PRO 164 HB2 -0.38 0.01 -0.07 -0.04 2.28 1.79 2cz0B1 PRO 164 HB3 -0.04 0.04 -0.00 -0.04 2.02 1.97 2cz0B1 PRO 164 HG2 -0.50 0.04 0.08 -0.04 2.03 1.60 2cz0B1 PRO 164 HG3 -0.38 0.12 0.08 -0.04 2.03 1.81 2cz0B1 PRO 164 HD2 -1.40 0.05 0.19 -0.04 3.68 2.49 2cz0B1 PRO 164 HD3 -2.00 0.24 0.29 -0.04 3.65 2.14 2cz0B1 ASP 165 H -0.89 0.11 -0.25 -0.55 8.40 6.82 2cz0B1 ASP 165 HA -0.11 0.25 0.28 -0.75 4.63 4.31 2cz0B1 ASP 165 HB2 -0.06 0.08 -0.17 -0.04 2.71 2.51 2cz0B1 ASP 165 HB3 -0.09 0.03 0.07 -0.04 2.70 2.66 2cz0B1 ALA 166 H -0.01 0.22 -0.56 -0.55 8.40 7.51 2cz0B1 ALA 166 HA 0.04 0.21 0.85 -0.75 4.34 4.69 2cz0B1 ALA 166 HB3 0.13 0.01 -0.06 -0.04 1.41 1.45 2cz0B1 ILE 167 H 0.06 0.55 0.09 -0.55 8.25 8.40 2cz0B1 ILE 167 HA 0.08 0.14 0.39 -0.75 4.18 4.03 2cz0B1 ILE 167 HB 0.08 0.01 0.05 -0.04 1.89 1.98 2cz0B1 ILE 167 HG12 0.08 -0.08 0.10 -0.04 1.49 1.55 2cz0B1 ILE 167 HG13 0.08 0.11 0.04 -0.04 1.21 1.39 2cz0B1 ILE 167 HG23 0.06 0.03 -0.19 -0.04 0.93 0.79 2cz0B1 ILE 167 HD13 0.09 -0.02 -0.01 -0.04 0.88 0.91 2cz0B1 GLY 168 H 0.08 0.63 -0.26 -0.55 8.43 8.34 2cz0B1 GLY 168 HA2 -0.05 -0.18 0.08 -0.51 4.01 3.35 2cz0B1 GLY 168 HA3 -0.06 0.12 0.15 -0.51 4.01 3.70 2cz0B1 HIS 169 H 0.18 0.37 -0.63 -0.55 8.41 7.78 2cz0B1 HIS 169 HA 0.06 0.18 0.81 -0.75 4.63 4.93 2cz0B1 HIS 169 HB2 -0.01 0.06 0.01 -0.04 3.26 3.29 2cz0B1 HIS 169 HB3 0.02 0.05 0.07 -0.04 3.20 3.31 2cz0B1 HIS 169 HD2 -0.18 -0.01 -0.27 -0.04 6.97 6.46 2cz0B1 HIS 169 HE1 -0.11 -0.03 -0.01 -0.04 7.75 7.56 2cz0B1 GLY 170 H 0.09 0.40 -0.20 -0.55 8.43 8.17 2cz0B1 GLY 170 HA2 0.08 -0.02 0.34 -0.51 4.01 3.89 2cz0B1 GLY 170 HA3 0.08 0.11 0.45 -0.51 4.01 4.14 2cz0B1 ARG 171 H 0.10 0.30 -0.24 -0.55 8.46 8.06 2cz0B1 ARG 171 HA 0.06 0.18 0.36 -0.75 4.34 4.19 2cz0B1 ARG 171 HB2 0.06 -0.15 -0.14 -0.04 1.90 1.63 2cz0B1 ARG 171 HB3 0.04 -0.16 0.02 -0.04 1.80 1.67 2cz0B1 ARG 171 HG2 0.04 0.06 -0.02 -0.04 1.67 1.71 2cz0B1 ARG 171 HG3 0.09 0.05 -0.07 -0.04 1.67 1.70 2cz0B1 ARG 171 HD2 -0.07 0.31 0.05 -0.04 3.22 3.47 2cz0B1 ARG 171 HD3 0.00 -0.09 0.02 -0.04 3.22 3.11 2cz0B1 ASN 172 H 0.04 0.17 0.12 -0.55 8.53 8.32 2cz0B1 ASN 172 HA 0.04 0.21 0.57 -0.75 4.76 4.82 2cz0B1 ASN 172 HB2 0.03 0.01 0.15 -0.04 2.88 3.02 2cz0B1 ASN 172 HB3 0.03 0.09 0.08 -0.04 2.79 2.94 2cz0B1 ASN 172 HD21 0.02 0.00 -0.01 -0.04 7.03 7.00 2cz0B1 ASN 172 HD22 0.02 0.03 0.02 -0.04 7.74 7.77 2cz0B1 ASP 173 H 0.04 0.09 -0.36 -0.55 8.40 7.63 2cz0B1 ASP 173 HA 0.03 0.28 0.96 -0.75 4.63 5.15 2cz0B1 ASP 173 HB2 0.02 0.04 0.18 -0.04 2.71 2.91 2cz0B1 ASP 173 HB3 0.02 0.06 -0.06 -0.04 2.70 2.67 2cz0B1 ALA 174 H 0.06 0.27 -0.28 -0.55 8.40 7.90 2cz0B1 ALA 174 HA 0.13 0.03 0.49 -0.75 4.34 4.23 2cz0B1 ALA 174 HB3 0.10 0.01 0.03 -0.04 1.41 1.51 2cz0B1 GLY 175 H 0.04 0.07 -0.26 -0.55 8.43 7.74 2cz0B1 GLY 175 HA2 0.03 0.05 0.24 -0.51 4.01 3.82 2cz0B1 GLY 175 HA3 0.02 0.07 0.36 -0.51 4.01 3.96 2cz0B1 GLU 176 H 0.04 0.29 0.17 -0.55 8.60 8.56 2cz0B1 GLU 176 HA 0.16 0.20 0.03 -0.75 4.29 3.92 2cz0B1 GLU 176 HB2 0.02 -0.03 -0.24 -0.04 2.09 1.80 2cz0B1 GLU 176 HB3 0.03 0.07 -0.30 -0.04 1.99 1.75 2cz0B1 GLU 176 HG2 -0.01 -0.04 -0.07 -0.04 2.34 2.18 2cz0B1 GLU 176 HG3 -0.02 0.00 -0.33 -0.04 2.34 1.95 2cz0B1 GLU 177 H 0.26 0.57 0.32 -0.55 8.60 9.21 2cz0B1 GLU 177 HA 0.06 0.20 0.74 -0.75 4.29 4.54 2cz0B1 GLU 177 HB2 0.24 0.08 0.09 -0.04 2.09 2.45 2cz0B1 GLU 177 HB3 0.10 0.06 0.19 -0.04 1.99 2.30 2cz0B1 GLU 177 HG2 0.08 0.06 -0.31 -0.04 2.34 2.13 2cz0B1 GLU 177 HG3 0.40 0.01 -0.02 -0.04 2.34 2.69 2cz0B1 PRO 178 HA 0.01 0.21 0.80 -0.51 4.44 4.96 2cz0B1 PRO 178 HB2 -0.32 0.04 0.12 -0.04 2.28 2.07 2cz0B1 PRO 178 HB3 -0.15 0.18 0.10 -0.04 2.02 2.10 2cz0B1 PRO 178 HG2 -0.00 -0.03 0.02 -0.04 2.03 1.98 2cz0B1 PRO 178 HG3 -0.05 0.08 0.05 -0.04 2.03 2.07 2cz0B1 PRO 178 HD2 0.08 0.08 0.26 -0.04 3.68 4.06 2cz0B1 PRO 178 HD3 -0.01 0.17 0.13 -0.04 3.65 3.90 2cz0B1 THR 179 H 0.02 0.14 0.24 -0.55 8.28 8.13 2cz0B1 THR 179 HA -0.04 0.22 0.89 -0.75 4.39 4.71 2cz0B1 THR 179 HB -0.17 -0.01 -0.42 -0.04 4.32 3.68 2cz0B1 THR 179 HG23 -0.99 0.00 -0.20 -0.04 1.22 -0.01 2cz0B1 TYR 180 H 0.22 0.54 0.15 -0.55 8.29 8.65 2cz0B1 TYR 180 HA 0.05 0.27 1.16 -0.75 4.56 5.29 2cz0B1 TYR 180 HB2 0.04 0.04 0.02 -0.04 3.06 3.12 2cz0B1 TYR 180 HB3 0.02 -0.00 -0.11 -0.04 2.98 2.85 2cz0B1 TYR 180 HD2 0.08 0.06 -0.18 -0.04 7.15 7.07 2cz0B1 TYR 180 HE2 0.15 0.14 -0.05 -0.04 6.85 7.05 2cz0B1 HIS 181 H 0.17 0.41 0.22 -0.55 8.41 8.66 2cz0B1 HIS 181 HA 0.09 0.19 0.72 -0.75 4.63 4.87 2cz0B1 HIS 181 HB2 0.12 -0.13 0.15 -0.04 3.26 3.37 2cz0B1 HIS 181 HB3 0.06 0.04 -0.06 -0.04 3.20 3.19 2cz0B1 HIS 181 HD2 0.08 -0.06 -0.34 -0.04 6.97 6.60 2cz0B1 HIS 181 HE1 -0.22 0.02 -0.08 -0.04 7.75 7.44 2cz0B1 VAL 182 H 0.12 0.83 0.35 -0.55 8.24 8.98 2cz0B1 VAL 182 HA -0.09 0.16 0.81 -0.75 4.13 4.26 2cz0B1 VAL 182 HB -0.04 0.00 0.09 -0.04 2.12 2.13 2cz0B1 VAL 182 HG13 -0.68 0.00 -0.37 -0.04 0.97 -0.12 2cz0B1 VAL 182 HG23 -0.02 0.04 -0.23 -0.04 0.95 0.70 2cz0B1 LYS 183 H -0.16 0.81 0.31 -0.55 8.42 8.82 2cz0B1 LYS 183 HA -0.02 0.16 0.85 -0.75 4.32 4.56 2cz0B1 LYS 183 HB2 -0.00 -0.04 0.01 -0.04 1.87 1.80 2cz0B1 LYS 183 HB3 -0.06 0.04 0.18 -0.04 1.79 1.91 2cz0B1 LYS 183 HG2 -0.00 -0.00 -0.35 -0.04 1.46 1.07 2cz0B1 LYS 183 HG3 0.03 -0.03 -0.13 -0.04 1.46 1.29 2cz0B1 LYS 183 HD2 0.02 -0.02 -0.11 -0.04 1.69 1.54 2cz0B1 LYS 183 HD3 0.02 -0.01 -0.08 -0.04 1.68 1.57 2cz0B1 LYS 183 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.92 2cz0B1 LYS 183 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.84 2cz0B1 PHE 184 H 0.18 0.80 0.41 -0.55 8.34 9.17 2cz0B1 PHE 184 HA 0.00 0.16 0.97 -0.75 4.62 5.00 2cz0B1 PHE 184 HB2 0.03 -0.02 0.10 -0.04 3.15 3.22 2cz0B1 PHE 184 HB3 -0.01 0.10 -0.05 -0.04 3.06 3.06 2cz0B1 PHE 184 HD2 0.02 0.13 -0.14 -0.04 7.28 7.25 2cz0B1 PHE 184 HE2 -0.02 0.02 -0.34 -0.04 7.38 7.00 2cz0B1 PHE 184 HZ -0.04 0.01 -0.16 -0.04 7.32 7.08 2cz0B1 ALA 185 H 0.10 0.18 0.21 -0.55 8.40 8.34 2cz0B1 ALA 185 HA 0.07 0.20 0.85 -0.75 4.34 4.70 2cz0B1 ALA 185 HB3 0.05 0.01 0.15 -0.04 1.41 1.57 2cz0B1 ALA 186 H 0.07 0.72 0.16 -0.55 8.40 8.80 2cz0B1 ALA 186 HA 0.10 0.05 0.20 -0.75 4.34 3.93 2cz0B1 ALA 186 HB3 0.10 -0.01 -0.29 -0.04 1.41 1.17 2cz0B1 GLU 187 H 0.05 0.10 -0.22 -0.55 8.60 7.98 2cz0B1 GLU 187 HA 0.06 0.34 0.31 -0.75 4.29 4.25 2cz0B1 GLU 187 HB2 0.03 -0.02 -0.02 -0.04 2.09 2.04 2cz0B1 GLU 187 HB3 0.04 0.07 0.00 -0.04 1.99 2.06 2cz0B1 GLU 187 HG2 0.03 -0.04 -0.12 -0.04 2.34 2.18 2cz0B1 GLU 187 HG3 0.03 0.02 -0.07 -0.04 2.34 2.28 2cz0B1 GLU 188 H 0.04 0.19 -0.41 -0.55 8.60 7.87 2cz0B1 GLU 188 HA 0.01 0.08 0.60 -0.75 4.29 4.22 2cz0B1 GLU 188 HB2 0.06 -0.09 0.15 -0.04 2.09 2.16 2cz0B1 GLU 188 HB3 0.09 0.15 0.15 -0.04 1.99 2.34 2cz0B1 GLU 188 HG2 0.21 0.18 0.12 -0.04 2.34 2.81 2cz0B1 GLU 188 HG3 0.02 0.08 -0.17 -0.04 2.34 2.23 2cz0B1 LEU 189 H -0.12 0.26 -0.26 -0.55 8.37 7.70 2cz0B1 LEU 189 HA -0.33 0.24 0.71 -0.75 4.35 4.23 2cz0B1 LEU 189 HB2 -0.75 0.01 0.02 -0.04 1.64 0.87 2cz0B1 LEU 189 HB3 -1.03 0.00 -0.04 -0.04 1.64 0.53 2cz0B1 LEU 189 HG -0.11 0.04 -0.12 -0.04 1.64 1.41 2cz0B1 LEU 189 HD13 -0.08 -0.04 -0.14 -0.04 0.93 0.63 2cz0B1 LEU 189 HD23 -0.52 0.04 -0.16 -0.04 0.89 0.20 2cz0B1 PHE 190 H -0.07 0.37 0.02 -0.55 8.34 8.11 2cz0B1 PHE 190 HA -0.01 0.22 0.79 -0.75 4.62 4.87 2cz0B1 PHE 190 HB2 -0.02 -0.04 -0.19 -0.04 3.15 2.85 2cz0B1 PHE 190 HB3 -0.02 0.14 0.03 -0.04 3.06 3.17 2cz0B1 PHE 190 HD2 -0.05 0.00 -0.04 -0.04 7.28 7.16 2cz0B1 PHE 190 HE2 -0.16 -0.03 -0.07 -0.04 7.38 7.08 2cz0B1 PHE 190 HZ -0.51 -0.08 -0.16 -0.04 7.32 6.53 2cz0B1 GLY 191 H 0.02 0.33 -0.16 -0.55 8.43 8.07 2cz0B1 GLY 191 HA2 0.03 0.15 0.36 -0.51 4.01 4.05 2cz0B1 GLY 191 HA3 0.05 -0.03 0.40 -0.51 4.01 3.92 2cz0B1 SER 192 H 0.04 0.12 0.20 -0.55 8.46 8.27 2cz0B1 SER 192 HA 0.04 0.10 0.53 -0.75 4.49 4.40 2cz0B1 SER 192 HB2 0.02 0.00 0.14 -0.04 3.95 4.07 2cz0B1 SER 192 HB3 0.02 -0.03 0.11 -0.04 3.93 4.00 2cz0B1 ASP 193 H 0.07 0.43 -0.21 -0.55 8.40 8.14 2cz0B1 ASP 193 HA 0.01 0.09 0.61 -0.75 4.63 4.58 2cz0B1 ASP 193 HB2 0.03 -0.09 0.07 -0.04 2.71 2.67 2cz0B1 ASP 193 HB3 0.05 0.16 0.22 -0.04 2.70 3.09 2cz0B1 THR 194 H 0.02 0.57 -0.06 -0.55 8.28 8.26 2cz0B1 THR 194 HA -0.08 0.06 0.50 -0.75 4.39 4.12 2cz0B1 THR 194 HB 0.10 0.19 -0.19 -0.04 4.32 4.38 2cz0B1 THR 194 HG23 0.11 0.02 -0.45 -0.04 1.22 0.86 2cz0B1 ASP 195 H -0.04 0.11 0.12 -0.55 8.40 8.05 2cz0B1 ASP 195 HA 0.00 0.29 1.00 -0.75 4.63 5.17 2cz0B1 ASP 195 HB2 -0.01 0.01 0.17 -0.04 2.71 2.85 2cz0B1 ASP 195 HB3 -0.02 0.02 -0.03 -0.04 2.70 2.63 2cz0B1 GLY 196 H 0.02 -0.01 -0.08 -0.55 8.43 7.81 2cz0B1 GLY 196 HA2 0.01 0.16 0.43 -0.51 4.01 4.10 2cz0B1 GLY 196 HA3 0.02 -0.01 0.29 -0.51 4.01 3.81 2cz0B1 GLY 197 H 0.03 0.09 0.17 -0.55 8.43 8.17 2cz0B1 GLY 197 HA2 0.03 0.26 1.02 -0.51 4.01 4.81 2cz0B1 GLY 197 HA3 0.03 0.03 0.35 -0.51 4.01 3.91 2cz0B1 SER 198 H 0.04 0.18 0.27 -0.55 8.46 8.41 2cz0B1 SER 198 HA 0.08 0.20 0.99 -0.75 4.49 5.01 2cz0B1 SER 198 HB2 0.06 0.05 0.01 -0.04 3.95 4.03 2cz0B1 SER 198 HB3 0.05 0.02 -0.12 -0.04 3.93 3.84 2cz0B1 VAL 199 H 0.15 0.72 0.29 -0.55 8.24 8.85 2cz0B1 VAL 199 HA 0.09 0.13 0.80 -0.75 4.13 4.40 2cz0B1 VAL 199 HB 0.17 0.03 0.01 -0.04 2.12 2.29 2cz0B1 VAL 199 HG13 0.15 0.00 -0.19 -0.04 0.97 0.90 2cz0B1 VAL 199 HG23 0.08 -0.01 -0.21 -0.04 0.95 0.76 2cz0B1 VAL 200 H 0.09 0.20 0.11 -0.55 8.24 8.08 2cz0B1 VAL 200 HA 0.13 0.40 1.01 -0.75 4.13 4.92 2cz0B1 VAL 200 HB 0.01 -0.01 0.07 -0.04 2.12 2.14 2cz0B1 VAL 200 HG13 0.01 -0.01 -0.33 -0.04 0.97 0.60 2cz0B1 VAL 200 HG23 0.04 -0.01 -0.19 -0.04 0.95 0.75 2cz0B1 VAL 201 H 0.23 0.65 0.31 -0.55 8.24 8.88 2cz0B1 VAL 201 HA 0.11 0.13 0.86 -0.75 4.13 4.48 2cz0B1 VAL 201 HB 0.30 0.01 0.05 -0.04 2.12 2.45 2cz0B1 VAL 201 HG13 0.03 0.02 -0.05 -0.04 0.97 0.92 2cz0B1 VAL 201 HG23 0.24 0.03 -0.17 -0.04 0.95 1.01 2cz0B1 ASP 202 H 0.05 0.19 0.11 -0.55 8.40 8.20 2cz0B1 ASP 202 HA 0.14 0.21 0.71 -0.75 4.63 4.94 2cz0B1 ASP 202 HB2 -0.12 -0.00 -0.02 -0.04 2.71 2.53 2cz0B1 ASP 202 HB3 -0.01 0.02 0.18 -0.04 2.70 2.85 2cz0B1 LEU 203 H 0.19 0.69 0.27 -0.55 8.37 8.97 2cz0B1 LEU 203 HA 0.34 0.13 0.77 -0.75 4.35 4.84 2cz0B1 LEU 203 HB2 0.20 0.03 0.07 -0.04 1.64 1.90 2cz0B1 LEU 203 HB3 0.32 0.09 -0.09 -0.04 1.64 1.92 2cz0B1 LEU 203 HG 0.18 -0.15 -0.44 -0.04 1.64 1.19 2cz0B1 LEU 203 HD13 0.22 0.01 -0.09 -0.04 0.93 1.03 2cz0B1 LEU 203 HD23 0.17 0.04 -0.03 -0.04 0.89 1.02 2cz0B1 PHE 204 H 0.47 0.17 0.16 -0.55 8.34 8.59 2cz0B1 PHE 204 HA 0.15 0.13 0.61 -0.75 4.62 4.75 2cz0B1 PHE 204 HB2 -0.76 -0.01 0.12 -0.04 3.15 2.45 2cz0B1 PHE 204 HB3 -0.02 -0.08 0.03 -0.04 3.06 2.95 2cz0B1 PHE 204 HD2 0.14 0.01 0.05 -0.04 7.28 7.43 2cz0B1 PHE 204 HE2 0.14 0.08 -0.10 -0.04 7.38 7.46 2cz0B1 PHE 204 HZ 0.04 0.00 -0.06 -0.04 7.32 7.26 2cz0B1 GLU 205 H 0.30 0.51 0.29 -0.55 8.60 9.15 2cz0B1 GLU 205 HA 0.35 0.06 0.45 -0.75 4.29 4.40 2cz0B1 GLU 205 HB2 0.39 0.11 0.20 -0.04 2.09 2.75 2cz0B1 GLU 205 HB3 0.18 -0.04 0.11 -0.04 1.99 2.20 2cz0B1 GLU 205 HG2 0.15 -0.09 -0.04 -0.04 2.34 2.32 2cz0B1 GLU 205 HG3 0.34 0.02 0.15 -0.04 2.34 2.81 2cz0B1 GLY 206 H 0.11 0.03 -0.25 -0.55 8.43 7.77 2cz0B1 GLY 206 HA2 0.01 0.15 0.31 -0.51 4.01 3.97 2cz0B1 GLY 206 HA3 -0.22 0.00 0.29 -0.51 4.01 3.57 2cz0B1 TYR 207 H 0.15 0.41 -0.53 -0.55 8.29 7.76 2cz0B1 TYR 207 HA 0.13 0.16 0.84 -0.75 4.56 4.94 2cz0B1 TYR 207 HB2 0.16 0.13 -0.05 -0.04 3.06 3.26 2cz0B1 TYR 207 HB3 0.08 -0.03 0.12 -0.04 2.98 3.11 2cz0B1 TYR 207 HD2 0.20 0.08 -0.10 -0.04 7.15 7.28 2cz0B1 TYR 207 HE2 -0.03 0.06 -0.07 -0.04 6.85 6.77 2cz0B1 LEU 208 H 0.18 0.50 -0.07 -0.55 8.37 8.43 2cz0B1 LEU 208 HA 0.04 0.26 1.21 -0.75 4.35 5.11 2cz0B1 LEU 208 HB2 -0.08 0.05 -0.01 -0.04 1.64 1.56 2cz0B1 LEU 208 HB3 -0.42 -0.05 -0.03 -0.04 1.64 1.09 2cz0B1 LEU 208 HG 0.11 0.03 -0.30 -0.04 1.64 1.44 2cz0B1 LEU 208 HD13 -0.29 -0.03 -0.15 -0.04 0.93 0.42 2cz0B1 LEU 208 HD23 0.01 0.02 -0.26 -0.04 0.89 0.61 2cz0B1 GLU 209 H -0.06 0.51 0.29 -0.55 8.60 8.80 2cz0B1 GLU 209 HA 0.24 0.09 0.62 -0.75 4.29 4.49 2cz0B1 GLU 209 HB2 0.07 0.02 0.08 -0.04 2.09 2.22 2cz0B1 GLU 209 HB3 0.08 0.02 -0.19 -0.04 1.99 1.86 2cz0B1 GLU 209 HG2 0.02 0.16 -0.07 -0.04 2.34 2.40 2cz0B1 GLU 209 HG3 0.03 0.16 -0.23 -0.04 2.34 2.25 2cz0B1 PRO 210 HA 0.10 0.07 0.66 -0.51 4.44 4.76 2cz0B1 PRO 210 HB2 0.06 0.05 0.00 -0.04 2.28 2.35 2cz0B1 PRO 210 HB3 0.09 -0.00 0.09 -0.04 2.02 2.16 2cz0B1 PRO 210 HG2 0.07 0.04 0.05 -0.04 2.03 2.15 2cz0B1 PRO 210 HG3 0.19 0.02 0.05 -0.04 2.03 2.24 2cz0B1 PRO 210 HD2 0.11 0.13 0.19 -0.04 3.68 4.06 2cz0B1 PRO 210 HD3 0.25 0.12 0.13 -0.04 3.65 4.12 2cz0B1 ALA 211 H -0.00 0.40 0.16 -0.55 8.40 8.40 2cz0B1 ALA 211 HA 0.00 0.20 0.40 -0.75 4.34 4.18 2cz0B1 ALA 211 HB3 -0.02 -0.00 -0.26 -0.04 1.41 1.09