============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 15 1.040 -10.410 47.830 7.120 -99.200 -91.000 TRP6 15 1.020 -9.829 45.546 7.231 -99.200 -91.000 PHE 37 1.000 -9.372 45.180 -14.767 -99.200 -91.000 TYR 41 0.840 -7.672 43.104 -19.110 -99.200 -91.000 TYR 69 0.840 -17.062 40.561 -1.949 -99.200 -91.000 PHE 76 1.000 -9.590 43.914 -9.129 -99.200 -91.000 TYR 81 0.840 -15.158 39.073 5.422 -99.200 -91.000 TRP 83 1.040 -14.013 35.840 11.254 -99.200 -91.000 TRP6 83 1.020 -12.455 35.363 9.548 -99.200 -91.000 HIS 84 0.900 -15.039 36.204 17.755 -99.200 -91.000 TYR 89 0.840 -2.699 47.131 15.538 -99.200 -91.000 TRP 95 1.040 -4.909 44.922 -8.153 -99.200 -91.000 TRP6 95 1.020 -5.037 45.274 -10.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cgzA1 ARG 1 HA 0.02 -0.07 0.24 -0.75 4.34 3.78 2cgzA1 ARG 1 HB2 -0.04 -0.00 0.05 -0.04 1.90 1.86 2cgzA1 ARG 1 HB3 0.03 -0.04 0.05 -0.04 1.80 1.80 2cgzA1 ARG 1 HG2 -0.36 0.10 -0.11 -0.04 1.67 1.26 2cgzA1 ARG 1 HG3 -0.12 -0.01 -0.37 -0.04 1.67 1.13 2cgzA1 ARG 1 HD2 -0.03 -0.06 0.03 -0.04 3.22 3.13 2cgzA1 ARG 1 HD3 -0.08 0.00 -0.01 -0.04 3.22 3.09 2cgzA1 VAL 2 H 0.03 0.15 0.14 -0.55 8.24 8.01 2cgzA1 VAL 2 HA 0.12 0.45 1.17 -0.75 4.13 5.12 2cgzA1 VAL 2 HB 0.03 -0.03 -0.00 -0.04 2.12 2.08 2cgzA1 VAL 2 HG13 0.01 -0.03 0.07 -0.04 0.97 0.98 2cgzA1 VAL 2 HG23 0.02 0.02 -0.03 -0.04 0.95 0.92 2cgzA1 GLN 3 H 0.17 0.50 0.32 -0.55 8.47 8.90 2cgzA1 GLN 3 HA 0.04 0.14 0.93 -0.75 4.36 4.72 2cgzA1 GLN 3 HB2 0.34 0.01 0.02 -0.04 2.15 2.48 2cgzA1 GLN 3 HB3 0.28 0.00 0.07 -0.04 2.02 2.34 2cgzA1 GLN 3 HG2 0.06 0.01 -0.02 -0.04 2.40 2.40 2cgzA1 GLN 3 HG3 0.03 -0.03 -0.48 -0.04 2.39 1.86 2cgzA1 GLN 3 HE21 -0.53 0.67 -0.01 -0.04 6.97 7.06 2cgzA1 GLN 3 HE22 -0.49 -0.04 -0.17 -0.04 7.69 6.95 2cgzA1 SER 4 H -0.15 0.20 0.23 -0.55 8.46 8.19 2cgzA1 SER 4 HA -0.80 0.28 0.96 -0.75 4.49 4.18 2cgzA1 SER 4 HB2 -0.34 0.05 0.22 -0.04 3.95 3.83 2cgzA1 SER 4 HB3 -0.19 -0.01 -0.08 -0.04 3.93 3.61 2cgzA1 GLY 5 H -1.02 0.46 0.36 -0.55 8.43 7.68 2cgzA1 GLY 5 HA2 -0.32 0.07 0.47 -0.51 4.01 3.71 2cgzA1 GLY 5 HA3 -0.63 0.07 0.35 -0.51 4.01 3.28 2cgzA1 LYS 6 H 0.08 0.31 0.19 -0.55 8.42 8.45 2cgzA1 LYS 6 HA 0.08 0.19 0.81 -0.75 4.32 4.65 2cgzA1 LYS 6 HB2 -0.02 -0.02 -0.19 -0.04 1.87 1.60 2cgzA1 LYS 6 HB3 0.05 -0.01 -0.11 -0.04 1.79 1.67 2cgzA1 LYS 6 HG2 0.04 0.00 -0.08 -0.04 1.46 1.38 2cgzA1 LYS 6 HG3 -0.01 0.04 -0.08 -0.04 1.46 1.37 2cgzA1 LYS 6 HD2 0.06 -0.05 -0.26 -0.04 1.69 1.41 2cgzA1 LYS 6 HD3 0.05 -0.03 -0.18 -0.04 1.68 1.48 2cgzA1 LYS 6 HE2 0.01 0.04 -0.09 -0.04 2.99 2.91 2cgzA1 LYS 6 HE3 0.03 0.01 -0.10 -0.04 2.99 2.88 2cgzA1 ILE 7 H 0.19 0.41 0.10 -0.55 8.25 8.39 2cgzA1 ILE 7 HA 0.14 0.19 0.87 -0.75 4.18 4.63 2cgzA1 ILE 7 HB 0.17 -0.05 0.21 -0.04 1.89 2.18 2cgzA1 ILE 7 HG12 0.19 0.05 -0.17 -0.04 1.49 1.52 2cgzA1 ILE 7 HG13 0.49 -0.04 -0.28 -0.04 1.21 1.34 2cgzA1 ILE 7 HG23 0.04 0.01 -0.18 -0.04 0.93 0.76 2cgzA1 ILE 7 HD13 0.10 0.01 -0.15 -0.04 0.88 0.80 2cgzA1 ASN 8 H 0.09 0.26 0.04 -0.55 8.53 8.36 2cgzA1 ASN 8 HA 0.10 0.01 0.78 -0.75 4.76 4.90 2cgzA1 ASN 8 HB2 0.07 0.06 0.15 -0.04 2.88 3.13 2cgzA1 ASN 8 HB3 0.08 -0.02 0.00 -0.04 2.79 2.82 2cgzA1 ASN 8 HD21 0.05 0.01 -0.08 -0.04 7.03 6.97 2cgzA1 ASN 8 HD22 0.06 0.05 -0.01 -0.04 7.74 7.79 2cgzA1 CYS 9 H 0.13 0.56 0.37 -0.55 8.50 9.01 2cgzA1 CYS 9 HA 0.08 0.11 0.54 -0.75 4.58 4.56 2cgzA1 CYS 9 HB2 0.31 0.05 0.18 -0.04 2.97 3.48 2cgzA1 CYS 9 HB3 -0.00 -0.03 0.07 -0.04 2.97 2.97 2cgzA1 GLY 10 H 0.21 -0.09 -0.02 -0.55 8.43 7.98 2cgzA1 GLY 10 HA2 0.14 -0.04 0.30 -0.51 4.01 3.90 2cgzA1 GLY 10 HA3 0.17 0.11 0.37 -0.51 4.01 4.15 2cgzA1 ASP 11 H 0.09 0.05 0.19 -0.55 8.40 8.17 2cgzA1 ASP 11 HA -0.11 0.18 0.40 -0.75 4.63 4.34 2cgzA1 ASP 11 HB2 0.03 0.04 0.22 -0.04 2.71 2.95 2cgzA1 ASP 11 HB3 -0.02 -0.09 0.10 -0.04 2.70 2.64 2cgzA1 ASP 12 H -0.54 0.36 0.25 -0.55 8.40 7.93 2cgzA1 ASP 12 HA -2.12 0.18 0.59 -0.75 4.63 2.53 2cgzA1 ASP 12 HB2 -1.34 0.01 0.09 -0.04 2.71 1.42 2cgzA1 ASP 12 HB3 -2.02 0.03 0.06 -0.04 2.70 0.73 2cgzA1 ALA 13 H -0.22 0.02 -0.17 -0.55 8.40 7.49 2cgzA1 ALA 13 HA -0.08 0.14 0.61 -0.75 4.34 4.26 2cgzA1 ALA 13 HB3 -0.04 -0.00 0.04 -0.04 1.41 1.37 2cgzA1 GLY 14 H 0.01 0.16 -0.29 -0.55 8.43 7.76 2cgzA1 GLY 14 HA2 0.09 0.10 0.54 -0.51 4.01 4.22 2cgzA1 GLY 14 HA3 0.15 -0.00 0.27 -0.51 4.01 3.91 2cgzA1 TRP 15 H 0.22 0.04 -0.56 -0.55 7.97 7.12 2cgzA1 TRP 15 HA 0.00 0.07 0.51 -0.75 4.62 4.45 2cgzA1 TRP 15 HB2 -0.01 0.18 -0.02 -0.04 3.23 3.34 2cgzA1 TRP 15 HB3 -0.01 -0.11 -0.19 -0.04 3.23 2.88 2cgzA1 TRP 15 HD1 0.01 -0.04 -0.22 -0.04 7.22 6.93 2cgzA1 TRP 15 HE1 0.02 0.21 -0.49 -0.04 10.20 9.90 2cgzA1 TRP 15 HE3 -0.02 -0.01 -0.26 -0.04 7.59 7.26 2cgzA1 TRP 15 HZ2 0.03 -0.00 -0.17 -0.04 7.44 7.26 2cgzA1 TRP 15 HZ3 0.02 -0.07 -0.28 -0.04 7.13 6.75 2cgzA1 TRP 15 HH2 0.04 -0.04 -0.21 -0.04 7.19 6.94 2cgzA1 ALA 16 H 0.11 0.35 0.24 -0.55 8.40 8.55 2cgzA1 ALA 16 HA 0.08 0.13 0.78 -0.75 4.34 4.57 2cgzA1 ALA 16 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 2cgzA1 LYS 17 H 0.05 0.13 0.16 -0.55 8.42 8.20 2cgzA1 LYS 17 HA 0.05 0.13 0.77 -0.75 4.32 4.52 2cgzA1 LYS 17 HB2 0.03 -0.05 0.14 -0.04 1.87 1.95 2cgzA1 LYS 17 HB3 0.03 0.02 -0.00 -0.04 1.79 1.80 2cgzA1 LYS 17 HG2 0.04 0.05 -0.02 -0.04 1.46 1.49 2cgzA1 LYS 17 HG3 0.03 0.01 0.06 -0.04 1.46 1.52 2cgzA1 LYS 17 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2cgzA1 LYS 17 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 2cgzA1 LYS 17 HE2 0.02 0.00 0.03 -0.04 2.99 3.00 2cgzA1 LYS 17 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2cgzA1 VAL 18 H 0.03 0.50 0.25 -0.55 8.24 8.48 2cgzA1 VAL 18 HA 0.03 0.16 0.78 -0.75 4.13 4.35 2cgzA1 VAL 18 HB 0.06 0.02 -0.01 -0.04 2.12 2.15 2cgzA1 VAL 18 HG13 0.03 0.02 -0.25 -0.04 0.97 0.73 2cgzA1 VAL 18 HG23 0.10 -0.00 -0.35 -0.04 0.95 0.65 2cgzA1 PRO 19 HA 0.04 -0.01 0.48 -0.51 4.44 4.44 2cgzA1 PRO 19 HB2 0.03 0.11 -0.02 -0.04 2.28 2.35 2cgzA1 PRO 19 HB3 0.02 -0.00 0.07 -0.04 2.02 2.07 2cgzA1 PRO 19 HG2 0.03 0.04 0.05 -0.04 2.03 2.10 2cgzA1 PRO 19 HG3 0.02 0.03 0.05 -0.04 2.03 2.09 2cgzA1 PRO 19 HD2 0.04 0.08 0.15 -0.04 3.68 3.90 2cgzA1 PRO 19 HD3 0.02 0.15 0.15 -0.04 3.65 3.94 2cgzA1 SER 20 H 0.04 0.04 0.19 -0.55 8.46 8.20 2cgzA1 SER 20 HA 0.09 0.01 0.34 -0.75 4.49 4.18 2cgzA1 SER 20 HB2 0.05 -0.08 0.14 -0.04 3.95 4.01 2cgzA1 SER 20 HB3 0.03 -0.01 0.14 -0.04 3.93 4.04 2cgzA1 ASP 21 H 0.03 0.09 0.14 -0.55 8.40 8.10 2cgzA1 ASP 21 HA -0.00 0.21 0.72 -0.75 4.63 4.80 2cgzA1 ASP 21 HB2 -0.01 0.00 0.14 -0.04 2.71 2.80 2cgzA1 ASP 21 HB3 0.03 0.09 -0.02 -0.04 2.70 2.75 2cgzA1 ASP 22 H -0.05 0.10 0.03 -0.55 8.40 7.93 2cgzA1 ASP 22 HA -0.08 0.24 0.77 -0.75 4.63 4.81 2cgzA1 ASP 22 HB2 -0.19 0.06 -0.03 -0.04 2.71 2.51 2cgzA1 ASP 22 HB3 -0.21 -0.05 0.12 -0.04 2.70 2.52 2cgzA1 PRO 23 HA -0.01 0.12 0.34 -0.51 4.44 4.38 2cgzA1 PRO 23 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.22 2cgzA1 PRO 23 HB3 -0.01 0.05 0.06 -0.04 2.02 2.07 2cgzA1 PRO 23 HG2 -0.02 0.05 0.05 -0.04 2.03 2.06 2cgzA1 PRO 23 HG3 -0.02 0.07 0.01 -0.04 2.03 2.06 2cgzA1 PRO 23 HD2 -0.05 0.07 0.17 -0.04 3.68 3.83 2cgzA1 PRO 23 HD3 -0.04 0.26 0.09 -0.04 3.65 3.91 2cgzA1 GLY 24 H -0.04 0.06 -0.28 -0.55 8.43 7.62 2cgzA1 GLY 24 HA2 0.01 0.11 0.48 -0.51 4.01 4.09 2cgzA1 GLY 24 HA3 -0.01 -0.01 0.25 -0.51 4.01 3.72 2cgzA1 ARG 25 H -0.06 0.47 -0.33 -0.55 8.46 7.98 2cgzA1 ARG 25 HA 0.10 0.13 0.92 -0.75 4.34 4.75 2cgzA1 ARG 25 HB2 -0.23 -0.02 0.07 -0.04 1.90 1.69 2cgzA1 ARG 25 HB3 -0.46 0.01 -0.03 -0.04 1.80 1.29 2cgzA1 ARG 25 HG2 -0.79 0.06 -0.16 -0.04 1.67 0.74 2cgzA1 ARG 25 HG3 -0.35 -0.12 -0.22 -0.04 1.67 0.95 2cgzA1 ARG 25 HD2 -0.55 -0.05 -0.06 -0.04 3.22 2.51 2cgzA1 ARG 25 HD3 -1.50 0.03 -0.12 -0.04 3.22 1.59 2cgzA1 ASP 26 H 0.31 0.17 0.16 -0.55 8.40 8.49 2cgzA1 ASP 26 HA 0.10 0.18 0.76 -0.75 4.63 4.92 2cgzA1 ASP 26 HB2 0.09 -0.03 0.17 -0.04 2.71 2.91 2cgzA1 ASP 26 HB3 0.12 0.09 -0.06 -0.04 2.70 2.81 2cgzA1 ASN 27 H 0.08 0.18 0.17 -0.55 8.53 8.41 2cgzA1 ASN 27 HA 0.06 0.08 0.33 -0.75 4.76 4.48 2cgzA1 ASN 27 HB2 0.02 -0.05 -0.01 -0.04 2.88 2.81 2cgzA1 ASN 27 HB3 0.07 -0.03 0.17 -0.04 2.79 2.96 2cgzA1 ASN 27 HD21 -0.05 -0.04 0.03 -0.04 7.03 6.93 2cgzA1 ASN 27 HD22 -0.06 0.25 0.04 -0.04 7.74 7.93 2cgzA1 THR 28 H 0.09 -0.00 -0.21 -0.55 8.28 7.61 2cgzA1 THR 28 HA 0.13 0.13 0.63 -0.75 4.39 4.53 2cgzA1 THR 28 HB -0.15 0.09 -0.07 -0.04 4.32 4.15 2cgzA1 THR 28 HG23 0.11 -0.06 -0.16 -0.04 1.22 1.07 2cgzA1 ARG 29 H 0.01 0.55 0.41 -0.55 8.46 8.87 2cgzA1 ARG 29 HA 0.05 0.14 0.97 -0.75 4.34 4.75 2cgzA1 ARG 29 HB2 0.22 -0.07 -0.00 -0.04 1.90 2.01 2cgzA1 ARG 29 HB3 0.28 -0.03 -0.05 -0.04 1.80 1.96 2cgzA1 ARG 29 HG2 0.07 -0.01 -0.19 -0.04 1.67 1.50 2cgzA1 ARG 29 HG3 0.06 -0.01 -0.47 -0.04 1.67 1.21 2cgzA1 ARG 29 HD2 -0.02 -0.01 -0.08 -0.04 3.22 3.07 2cgzA1 ARG 29 HD3 -0.01 -0.04 -0.08 -0.04 3.22 3.05 2cgzA1 GLU 30 H 0.17 0.45 0.17 -0.55 8.60 8.85 2cgzA1 GLU 30 HA -0.25 0.20 0.78 -0.75 4.29 4.27 2cgzA1 GLU 30 HB2 0.09 0.01 0.01 -0.04 2.09 2.16 2cgzA1 GLU 30 HB3 -0.01 -0.03 -0.48 -0.04 1.99 1.43 2cgzA1 GLU 30 HG2 -0.03 -0.05 -0.18 -0.04 2.34 2.04 2cgzA1 GLU 30 HG3 -0.05 -0.01 -0.46 -0.04 2.34 1.77 2cgzA1 LEU 31 H -1.22 0.45 0.24 -0.55 8.37 7.29 2cgzA1 LEU 31 HA -0.33 0.14 0.97 -0.75 4.35 4.38 2cgzA1 LEU 31 HB2 -2.07 -0.01 0.13 -0.04 1.64 -0.35 2cgzA1 LEU 31 HB3 -0.76 -0.15 0.29 -0.04 1.64 0.99 2cgzA1 LEU 31 HG -0.14 0.15 0.08 -0.04 1.64 1.69 2cgzA1 LEU 31 HD13 -0.12 0.01 -0.14 -0.04 0.93 0.65 2cgzA1 LEU 31 HD23 -0.02 0.00 0.03 -0.04 0.89 0.87 2cgzA1 ALA 32 H -0.14 0.21 -0.03 -0.55 8.40 7.89 2cgzA1 ALA 32 HA -0.09 0.13 0.70 -0.75 4.34 4.32 2cgzA1 ALA 32 HB3 -0.13 -0.00 -0.02 -0.04 1.41 1.22 2cgzA1 LYS 33 H -0.10 0.57 0.37 -0.55 8.42 8.70 2cgzA1 LYS 33 HA -0.11 0.12 0.77 -0.75 4.32 4.34 2cgzA1 LYS 33 HB2 -0.09 0.03 -0.01 -0.04 1.87 1.76 2cgzA1 LYS 33 HB3 -0.14 -0.04 -0.13 -0.04 1.79 1.44 2cgzA1 LYS 33 HG2 -0.08 0.15 -0.23 -0.04 1.46 1.26 2cgzA1 LYS 33 HG3 -0.04 -0.06 -0.11 -0.04 1.46 1.20 2cgzA1 LYS 33 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 2cgzA1 LYS 33 HD3 -0.09 -0.05 0.03 -0.04 1.68 1.54 2cgzA1 LYS 33 HE2 -0.04 -0.03 0.05 -0.04 2.99 2.92 2cgzA1 LYS 33 HE3 -0.06 0.13 0.13 -0.04 2.99 3.14 2cgzA1 ASN 34 H -0.15 0.21 0.09 -0.55 8.53 8.13 2cgzA1 ASN 34 HA -0.28 0.22 0.98 -0.75 4.76 4.93 2cgzA1 ASN 34 HB2 -0.14 -0.04 0.05 -0.04 2.88 2.71 2cgzA1 ASN 34 HB3 -0.16 0.01 0.11 -0.04 2.79 2.72 2cgzA1 ASN 34 HD21 -0.12 -0.02 -0.09 -0.04 7.03 6.76 2cgzA1 ASN 34 HD22 -0.13 -0.02 -0.09 -0.04 7.74 7.46 2cgzA1 ILE 35 H -0.70 0.52 0.20 -0.55 8.25 7.72 2cgzA1 ILE 35 HA -0.34 0.09 0.66 -0.75 4.18 3.84 2cgzA1 ILE 35 HB -2.01 0.01 0.04 -0.04 1.89 -0.11 2cgzA1 ILE 35 HG12 -0.64 0.01 -0.14 -0.04 1.49 0.68 2cgzA1 ILE 35 HG13 -0.71 -0.01 -0.14 -0.04 1.21 0.31 2cgzA1 ILE 35 HG23 -0.50 -0.00 -0.24 -0.04 0.93 0.15 2cgzA1 ILE 35 HD13 -0.09 0.01 -0.14 -0.04 0.88 0.62 2cgzA1 THR 36 H -0.21 0.20 0.14 -0.55 8.28 7.87 2cgzA1 THR 36 HA -0.37 0.18 0.99 -0.75 4.39 4.44 2cgzA1 THR 36 HB -0.06 0.03 0.00 -0.04 4.32 4.25 2cgzA1 THR 36 HG23 -0.10 0.03 -0.01 -0.04 1.22 1.10 2cgzA1 PHE 37 H -0.33 0.42 0.12 -0.55 8.34 7.99 2cgzA1 PHE 37 HA 0.19 -0.05 0.29 -0.75 4.62 4.29 2cgzA1 PHE 37 HB2 0.09 0.06 -0.19 -0.04 3.15 3.07 2cgzA1 PHE 37 HB3 0.11 0.02 -0.24 -0.04 3.06 2.92 2cgzA1 PHE 37 HD2 0.30 0.02 -0.29 -0.04 7.28 7.27 2cgzA1 PHE 37 HE2 0.12 0.10 -0.23 -0.04 7.38 7.33 2cgzA1 PHE 37 HZ 0.11 0.06 -0.21 -0.04 7.32 7.24 2cgzA1 ALA 38 H 0.28 0.06 0.11 -0.55 8.40 8.30 2cgzA1 ALA 38 HA 0.09 0.09 0.48 -0.75 4.34 4.24 2cgzA1 ALA 38 HB3 0.09 -0.02 0.11 -0.04 1.41 1.55 2cgzA1 SER 39 H 0.04 0.04 -0.10 -0.55 8.46 7.89 2cgzA1 SER 39 HA -0.01 0.21 0.80 -0.75 4.49 4.74 2cgzA1 SER 39 HB2 -0.17 0.03 0.01 -0.04 3.95 3.79 2cgzA1 SER 39 HB3 -0.06 0.02 0.03 -0.04 3.93 3.88 2cgzA1 PRO 40 HA 0.17 -0.00 0.34 -0.51 4.44 4.45 2cgzA1 PRO 40 HB2 0.04 -0.01 -0.01 -0.04 2.28 2.26 2cgzA1 PRO 40 HB3 0.10 0.01 0.05 -0.04 2.02 2.14 2cgzA1 PRO 40 HG2 0.03 -0.04 0.05 -0.04 2.03 2.03 2cgzA1 PRO 40 HG3 0.06 0.09 0.04 -0.04 2.03 2.17 2cgzA1 PRO 40 HD2 0.00 0.01 0.16 -0.04 3.68 3.81 2cgzA1 PRO 40 HD3 0.03 0.43 0.06 -0.04 3.65 4.14 2cgzA1 TYR 41 H 0.25 0.28 0.24 -0.55 8.29 8.52 2cgzA1 TYR 41 HA -0.00 0.06 0.74 -0.75 4.56 4.60 2cgzA1 TYR 41 HB2 0.02 0.10 0.09 -0.04 3.06 3.23 2cgzA1 TYR 41 HB3 -0.02 -0.00 0.17 -0.04 2.98 3.09 2cgzA1 TYR 41 HD2 -0.32 -0.02 0.03 -0.04 7.15 6.79 2cgzA1 TYR 41 HE2 -0.61 0.01 -0.05 -0.04 6.85 6.16 2cgzA1 CYS 42 H 0.17 0.03 0.16 -0.55 8.50 8.31 2cgzA1 CYS 42 HA 0.08 0.17 0.79 -0.75 4.58 4.87 2cgzA1 CYS 42 HB2 0.05 -0.01 -0.06 -0.04 2.97 2.91 2cgzA1 CYS 42 HB3 0.05 0.02 0.02 -0.04 2.97 3.01 2cgzA1 ARG 43 H 0.08 0.02 0.15 -0.55 8.46 8.16 2cgzA1 ARG 43 HA 0.04 0.19 0.79 -0.75 4.34 4.60 2cgzA1 PRO 44 HA 0.05 0.11 0.06 -0.51 4.44 4.15 2cgzA1 PRO 44 HB2 -0.01 -0.01 -0.03 -0.04 2.28 2.19 2cgzA1 PRO 44 HB3 0.04 0.19 -0.28 -0.04 2.02 1.92 2cgzA1 PRO 44 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 2cgzA1 PRO 44 HG3 0.04 -0.08 0.00 -0.04 2.03 1.96 2cgzA1 PRO 44 HD2 0.01 0.06 0.16 -0.04 3.68 3.87 2cgzA1 PRO 44 HD3 0.03 0.15 0.16 -0.04 3.65 3.96 2cgzA1 PRO 45 HA -0.34 0.34 0.68 -0.51 4.44 4.61 2cgzA1 PRO 45 HB2 -0.55 -0.09 -0.08 -0.04 2.28 1.52 2cgzA1 PRO 45 HB3 -1.65 -0.05 -0.15 -0.04 2.02 0.13 2cgzA1 PRO 45 HG2 -0.18 -0.03 -0.09 -0.04 2.03 1.69 2cgzA1 PRO 45 HG3 -1.12 -0.03 -0.06 -0.04 2.03 0.77 2cgzA1 PRO 45 HD2 0.10 0.23 0.12 -0.04 3.68 4.09 2cgzA1 PRO 45 HD3 -0.21 0.10 0.16 -0.04 3.65 3.67 2cgzA1 VAL 46 H -0.15 0.41 0.29 -0.55 8.24 8.24 2cgzA1 VAL 46 HA -0.08 0.06 0.73 -0.75 4.13 4.08 2cgzA1 VAL 46 HB -0.07 -0.00 0.14 -0.04 2.12 2.15 2cgzA1 VAL 46 HG13 -0.04 -0.02 -0.21 -0.04 0.97 0.65 2cgzA1 VAL 46 HG23 -0.05 0.01 0.04 -0.04 0.95 0.91 2cgzA1 VAL 47 H -0.09 0.18 0.15 -0.55 8.24 7.93 2cgzA1 VAL 47 HA -0.06 0.37 1.10 -0.75 4.13 4.80 2cgzA1 VAL 47 HB -0.25 -0.04 0.02 -0.04 2.12 1.81 2cgzA1 VAL 47 HG13 -0.57 -0.01 -0.24 -0.04 0.97 0.11 2cgzA1 VAL 47 HG23 -0.18 0.04 -0.24 -0.04 0.95 0.53 2cgzA1 LEU 48 H 0.02 0.43 0.26 -0.55 8.37 8.54 2cgzA1 LEU 48 HA -0.02 0.16 0.95 -0.75 4.35 4.69 2cgzA1 LEU 48 HB2 0.00 0.01 -0.04 -0.04 1.64 1.56 2cgzA1 LEU 48 HB3 0.03 -0.06 0.07 -0.04 1.64 1.64 2cgzA1 LEU 48 HG 0.03 0.13 -0.25 -0.04 1.64 1.51 2cgzA1 LEU 48 HD13 -0.00 -0.02 0.08 -0.04 0.93 0.95 2cgzA1 LEU 48 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 2cgzA1 LEU 49 H 0.01 0.17 0.14 -0.55 8.37 8.15 2cgzA1 LEU 49 HA 0.13 0.23 0.94 -0.75 4.35 4.90 2cgzA1 LEU 49 HB2 0.03 0.03 0.02 -0.04 1.64 1.68 2cgzA1 LEU 49 HB3 0.08 -0.05 -0.07 -0.04 1.64 1.57 2cgzA1 LEU 49 HG -0.04 -0.00 -0.21 -0.04 1.64 1.35 2cgzA1 LEU 49 HD13 0.04 0.01 -0.35 -0.04 0.93 0.59 2cgzA1 LEU 49 HD23 0.06 0.02 -0.23 -0.04 0.89 0.70 2cgzA1 SER 50 H 0.11 0.45 0.20 -0.55 8.46 8.68 2cgzA1 SER 50 HA 0.05 0.08 0.77 -0.75 4.49 4.64 2cgzA1 SER 50 HB2 0.04 0.06 -0.15 -0.04 3.95 3.85 2cgzA1 SER 50 HB3 0.06 0.10 -0.08 -0.04 3.93 3.97 2cgzA1 ILE 51 H 0.06 0.19 0.14 -0.55 8.25 8.08 2cgzA1 ILE 51 HA 0.08 0.17 0.92 -0.75 4.18 4.59 2cgzA1 ILE 51 HB 0.06 0.00 0.19 -0.04 1.89 2.10 2cgzA1 ILE 51 HG12 0.09 0.04 -0.05 -0.04 1.49 1.54 2cgzA1 ILE 51 HG13 0.07 -0.06 -0.02 -0.04 1.21 1.17 2cgzA1 ILE 51 HG23 0.08 -0.00 -0.05 -0.04 0.93 0.92 2cgzA1 ILE 51 HD13 0.09 -0.01 -0.12 -0.04 0.88 0.80 2cgzA1 THR 52 H 0.07 0.36 0.32 -0.55 8.28 8.48 2cgzA1 THR 52 HA 0.04 0.23 0.90 -0.75 4.39 4.80 2cgzA1 THR 52 HB 0.03 0.01 0.13 -0.04 4.32 4.45 2cgzA1 THR 52 HG23 0.03 0.02 -0.16 -0.04 1.22 1.07 2cgzA1 GLN 53 H 0.07 0.33 0.17 -0.55 8.47 8.49 2cgzA1 GLN 53 HA 0.05 0.18 0.51 -0.75 4.36 4.34 2cgzA1 GLN 53 HB2 0.06 0.09 -0.19 -0.04 2.15 2.06 2cgzA1 GLN 53 HB3 0.08 -0.29 0.02 -0.04 2.02 1.79 2cgzA1 GLN 53 HG2 0.06 -0.01 -0.15 -0.04 2.40 2.27 2cgzA1 GLN 53 HG3 0.05 0.10 0.05 -0.04 2.39 2.55 2cgzA1 GLN 53 HE21 0.05 0.01 -0.08 -0.04 6.97 6.90 2cgzA1 GLN 53 HE22 0.05 0.06 -0.08 -0.04 7.69 7.68 2cgzA1 LEU 54 H 0.06 0.29 0.09 -0.55 8.37 8.26 2cgzA1 LEU 54 HA 0.08 0.25 0.80 -0.75 4.35 4.73 2cgzA1 LEU 54 HB2 0.05 -0.02 -0.08 -0.04 1.64 1.56 2cgzA1 LEU 54 HB3 0.05 -0.01 -0.08 -0.04 1.64 1.56 2cgzA1 LEU 54 HG 0.07 0.04 -0.31 -0.04 1.64 1.41 2cgzA1 LEU 54 HD13 0.05 -0.00 -0.08 -0.04 0.93 0.85 2cgzA1 LEU 54 HD23 0.09 0.01 0.10 -0.04 0.89 1.04 2cgzA1 ASP 55 H 0.07 0.57 0.19 -0.55 8.40 8.69 2cgzA1 ASP 55 HA 0.08 0.16 0.70 -0.75 4.63 4.81 2cgzA1 ASP 55 HB2 0.08 0.03 -0.13 -0.04 2.71 2.65 2cgzA1 ASP 55 HB3 0.14 -0.17 0.12 -0.04 2.70 2.75 2cgzA1 VAL 56 H 0.08 0.30 0.10 -0.55 8.24 8.16 2cgzA1 VAL 56 HA -0.08 0.18 1.15 -0.75 4.13 4.62 2cgzA1 VAL 56 HB -0.00 -0.01 0.01 -0.04 2.12 2.08 2cgzA1 VAL 56 HG13 -0.08 0.07 -0.09 -0.04 0.97 0.82 2cgzA1 VAL 56 HG23 -0.02 -0.04 -0.18 -0.04 0.95 0.68 2cgzA1 GLU 57 H -0.17 0.50 0.31 -0.55 8.60 8.69 2cgzA1 GLU 57 HA 0.18 -0.00 0.50 -0.75 4.29 4.21 2cgzA1 GLU 57 HB2 -0.06 0.02 0.16 -0.04 2.09 2.17 2cgzA1 GLU 57 HB3 -0.11 0.00 0.24 -0.04 1.99 2.08 2cgzA1 GLU 57 HG2 0.00 0.09 0.03 -0.04 2.34 2.42 2cgzA1 GLU 57 HG3 0.00 -0.21 -0.11 -0.04 2.34 1.98 2cgzA1 GLN 58 H 0.05 0.09 0.24 -0.55 8.47 8.30 2cgzA1 GLN 58 HA 0.00 0.20 0.38 -0.75 4.36 4.19 2cgzA1 GLN 58 HB2 0.01 0.03 0.10 -0.04 2.15 2.24 2cgzA1 GLN 58 HB3 0.02 0.03 0.14 -0.04 2.02 2.16 2cgzA1 GLN 58 HG2 0.01 0.02 0.03 -0.04 2.40 2.42 2cgzA1 GLN 58 HG3 0.02 -0.10 0.12 -0.04 2.39 2.38 2cgzA1 GLN 58 HE21 0.00 0.02 -0.07 -0.04 6.97 6.89 2cgzA1 GLN 58 HE22 0.01 -0.05 -0.01 -0.04 7.69 7.60 2cgzA1 SER 59 H 0.01 -0.02 -0.09 -0.55 8.46 7.80 2cgzA1 SER 59 HA -0.00 0.11 0.49 -0.75 4.49 4.34 2cgzA1 SER 59 HB2 -0.00 0.03 0.08 -0.04 3.95 4.01 2cgzA1 SER 59 HB3 0.00 -0.03 0.08 -0.04 3.93 3.94 2cgzA1 GLN 60 H -0.03 0.13 -0.34 -0.55 8.47 7.68 2cgzA1 GLN 60 HA -0.03 0.16 0.79 -0.75 4.36 4.54 2cgzA1 GLN 60 HB2 -0.05 -0.09 -0.04 -0.04 2.15 1.92 2cgzA1 GLN 60 HB3 -0.08 0.05 -0.09 -0.04 2.02 1.86 2cgzA1 GLN 60 HG2 -0.05 0.18 -0.06 -0.04 2.40 2.42 2cgzA1 GLN 60 HG3 -0.02 -0.14 -0.02 -0.04 2.39 2.17 2cgzA1 GLN 60 HE21 -0.01 0.02 -0.10 -0.04 6.97 6.84 2cgzA1 GLN 60 HE22 -0.03 -0.14 -0.36 -0.04 7.69 7.12 2cgzA1 ASN 61 H -0.05 0.05 0.06 -0.55 8.53 8.05 2cgzA1 ASN 61 HA -0.05 0.09 0.28 -0.75 4.76 4.32 2cgzA1 ASN 61 HB2 -0.11 -0.06 0.04 -0.04 2.88 2.71 2cgzA1 ASN 61 HB3 -0.10 0.08 -0.11 -0.04 2.79 2.62 2cgzA1 ASN 61 HD21 -0.02 0.01 -0.00 -0.04 7.03 6.97 2cgzA1 ASN 61 HD22 -0.05 0.01 -0.02 -0.04 7.74 7.64 2cgzA1 LEU 62 H -0.06 0.14 0.13 -0.55 8.37 8.03 2cgzA1 LEU 62 HA -0.10 0.08 0.64 -0.75 4.35 4.21 2cgzA1 LEU 62 HB2 -0.03 0.05 0.10 -0.04 1.64 1.72 2cgzA1 LEU 62 HB3 -0.03 -0.01 0.21 -0.04 1.64 1.76 2cgzA1 LEU 62 HG -0.02 -0.03 -0.21 -0.04 1.64 1.34 2cgzA1 LEU 62 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.80 2cgzA1 LEU 62 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 2cgzA1 ARG 63 H -0.25 0.28 0.07 -0.55 8.46 8.02 2cgzA1 ARG 63 HA -0.37 0.17 0.80 -0.75 4.34 4.19 2cgzA1 ARG 63 HB2 -0.90 -0.02 0.23 -0.04 1.90 1.17 2cgzA1 ARG 63 HB3 -2.57 -0.00 0.03 -0.04 1.80 -0.79 2cgzA1 ARG 63 HG2 -0.56 0.06 -0.14 -0.04 1.67 0.99 2cgzA1 ARG 63 HG3 -0.43 -0.04 -0.42 -0.04 1.67 0.75 2cgzA1 ARG 63 HD2 -0.70 0.18 0.04 -0.04 3.22 2.69 2cgzA1 ARG 63 HD3 -1.62 -0.02 -0.09 -0.04 3.22 1.44 2cgzA1 VAL 64 H 0.04 0.29 0.07 -0.55 8.24 8.09 2cgzA1 VAL 64 HA 0.25 0.32 0.87 -0.75 4.13 4.81 2cgzA1 VAL 64 HB 0.18 0.02 -0.01 -0.04 2.12 2.27 2cgzA1 VAL 64 HG13 0.08 -0.03 -0.24 -0.04 0.97 0.73 2cgzA1 VAL 64 HG23 0.08 -0.01 -0.11 -0.04 0.95 0.87 2cgzA1 ILE 65 H 0.35 0.57 0.37 -0.55 8.25 8.99 2cgzA1 ILE 65 HA 0.15 0.14 0.69 -0.75 4.18 4.41 2cgzA1 ILE 65 HB 0.13 -0.05 -0.01 -0.04 1.89 1.93 2cgzA1 ILE 65 HG12 0.39 0.12 -0.39 -0.04 1.49 1.57 2cgzA1 ILE 65 HG13 0.63 0.06 -0.25 -0.04 1.21 1.61 2cgzA1 ILE 65 HG23 -0.04 0.01 -0.12 -0.04 0.93 0.73 2cgzA1 ILE 65 HD13 -0.25 -0.00 -0.11 -0.04 0.88 0.47 2cgzA1 ALA 66 H 0.07 0.22 0.02 -0.55 8.40 8.16 2cgzA1 ALA 66 HA 0.08 0.27 0.84 -0.75 4.34 4.77 2cgzA1 ALA 66 HB3 0.07 -0.00 0.03 -0.04 1.41 1.47 2cgzA1 ARG 67 H 0.03 0.48 -0.00 -0.55 8.46 8.41 2cgzA1 ARG 67 HA -0.13 0.09 0.48 -0.75 4.34 4.03 2cgzA1 ARG 67 HB2 -0.17 -0.02 -0.06 -0.04 1.90 1.61 2cgzA1 ARG 67 HB3 -0.09 -0.04 0.01 -0.04 1.80 1.63 2cgzA1 ARG 67 HG2 -1.02 -0.01 -0.24 -0.04 1.67 0.37 2cgzA1 ARG 67 HG3 -0.41 0.04 -0.08 -0.04 1.67 1.17 2cgzA1 ARG 67 HD2 -0.46 -0.00 -0.09 -0.04 3.22 2.63 2cgzA1 ARG 67 HD3 -0.62 -0.02 -0.12 -0.04 3.22 2.43 2cgzA1 LEU 68 H -0.13 0.22 0.15 -0.55 8.37 8.06 2cgzA1 LEU 68 HA 0.04 0.12 0.95 -0.75 4.35 4.70 2cgzA1 LEU 68 HB2 -0.05 -0.03 -0.02 -0.04 1.64 1.51 2cgzA1 LEU 68 HB3 -0.07 0.01 0.19 -0.04 1.64 1.73 2cgzA1 LEU 68 HG -0.05 0.02 -0.25 -0.04 1.64 1.32 2cgzA1 LEU 68 HD13 -0.07 0.02 -0.11 -0.04 0.93 0.73 2cgzA1 LEU 68 HD23 -0.11 -0.03 -0.08 -0.04 0.89 0.63 2cgzA1 TYR 69 H 0.23 0.41 0.22 -0.55 8.29 8.60 2cgzA1 TYR 69 HA -0.03 0.04 0.41 -0.75 4.56 4.22 2cgzA1 TYR 69 HB2 -0.01 0.12 0.17 -0.04 3.06 3.29 2cgzA1 TYR 69 HB3 -0.02 -0.03 -0.03 -0.04 2.98 2.86 2cgzA1 TYR 69 HD2 -0.02 0.03 -0.14 -0.04 7.15 6.98 2cgzA1 TYR 69 HE2 -0.01 -0.01 -0.15 -0.04 6.85 6.64 2cgzA1 SER 70 H 0.15 0.32 0.26 -0.55 8.46 8.64 2cgzA1 SER 70 HA 0.04 0.21 0.76 -0.75 4.49 4.74 2cgzA1 SER 70 HB2 0.03 0.01 0.02 -0.04 3.95 3.97 2cgzA1 SER 70 HB3 0.06 0.09 -0.19 -0.04 3.93 3.85 2cgzA1 VAL 71 H 0.03 0.25 0.12 -0.55 8.24 8.09 2cgzA1 VAL 71 HA 0.11 0.14 0.98 -0.75 4.13 4.60 2cgzA1 VAL 71 HB 0.01 -0.03 0.13 -0.04 2.12 2.19 2cgzA1 VAL 71 HG13 0.10 0.11 -0.06 -0.04 0.97 1.08 2cgzA1 VAL 71 HG23 -0.04 -0.04 -0.21 -0.04 0.95 0.62 2cgzA1 SER 72 H 0.06 0.28 0.14 -0.55 8.46 8.40 2cgzA1 SER 72 HA 0.05 0.21 0.81 -0.75 4.49 4.81 2cgzA1 SER 72 HB2 0.03 0.07 0.14 -0.04 3.95 4.16 2cgzA1 SER 72 HB3 0.02 -0.02 0.01 -0.04 3.93 3.90 2cgzA1 PRO 73 HA 0.21 0.12 0.20 -0.51 4.44 4.46 2cgzA1 PRO 73 HB2 0.12 0.07 -0.19 -0.04 2.28 2.24 2cgzA1 PRO 73 HB3 0.13 -0.04 -0.66 -0.04 2.02 1.41 2cgzA1 PRO 73 HG2 0.06 0.04 0.04 -0.04 2.03 2.13 2cgzA1 PRO 73 HG3 0.07 0.06 -0.06 -0.04 2.03 2.06 2cgzA1 PRO 73 HD2 0.06 0.05 0.17 -0.04 3.68 3.92 2cgzA1 PRO 73 HD3 0.06 0.13 0.21 -0.04 3.65 4.00 2cgzA1 THR 74 H 0.13 -0.02 -0.35 -0.55 8.28 7.48 2cgzA1 THR 74 HA 0.23 0.17 0.57 -0.75 4.39 4.60 2cgzA1 THR 74 HB 0.05 -0.05 0.02 -0.04 4.32 4.31 2cgzA1 THR 74 HG23 -0.04 -0.01 -0.16 -0.04 1.22 0.97 2cgzA1 GLY 75 H 0.02 0.24 -0.18 -0.55 8.43 7.97 2cgzA1 GLY 75 HA2 -1.68 -0.03 0.35 -0.51 4.01 2.14 2cgzA1 GLY 75 HA3 -0.52 0.21 0.44 -0.51 4.01 3.63 2cgzA1 PHE 76 H -0.69 0.60 0.27 -0.55 8.34 7.97 2cgzA1 PHE 76 HA -0.15 -0.02 0.46 -0.75 4.62 4.15 2cgzA1 PHE 76 HB2 -0.12 0.26 0.21 -0.04 3.15 3.45 2cgzA1 PHE 76 HB3 -0.13 0.12 0.02 -0.04 3.06 3.03 2cgzA1 PHE 76 HD2 -0.37 0.02 -0.44 -0.04 7.28 6.45 2cgzA1 PHE 76 HE2 -1.06 -0.02 -0.24 -0.04 7.38 6.02 2cgzA1 PHE 76 HZ -2.39 -0.03 -0.23 -0.04 7.32 4.63 2cgzA1 LYS 77 H 0.07 0.29 0.23 -0.55 8.42 8.45 2cgzA1 LYS 77 HA -0.15 0.34 1.12 -0.75 4.32 4.88 2cgzA1 LYS 77 HB2 -0.11 0.01 0.05 -0.04 1.87 1.78 2cgzA1 LYS 77 HB3 0.00 -0.10 0.20 -0.04 1.79 1.86 2cgzA1 LYS 77 HG2 -0.21 -0.09 -0.16 -0.04 1.46 0.96 2cgzA1 LYS 77 HG3 -0.16 0.11 -0.03 -0.04 1.46 1.35 2cgzA1 LYS 77 HD2 -0.22 0.01 -0.09 -0.04 1.69 1.35 2cgzA1 LYS 77 HD3 -0.19 -0.01 -0.05 -0.04 1.68 1.39 2cgzA1 LYS 77 HE2 -0.38 0.02 -0.07 -0.04 2.99 2.51 2cgzA1 LYS 77 HE3 -1.04 -0.03 -0.08 -0.04 2.99 1.79 2cgzA1 ALA 78 H -0.03 0.50 0.35 -0.55 8.40 8.67 2cgzA1 ALA 78 HA 0.24 0.11 0.76 -0.75 4.34 4.70 2cgzA1 ALA 78 HB3 0.20 0.00 -0.01 -0.04 1.41 1.56 2cgzA1 SER 79 H 0.10 0.50 0.27 -0.55 8.46 8.78 2cgzA1 SER 79 HA -0.04 0.25 0.85 -0.75 4.49 4.80 2cgzA1 SER 79 HB2 -0.03 0.06 -0.36 -0.04 3.95 3.58 2cgzA1 SER 79 HB3 0.11 -0.05 -0.40 -0.04 3.93 3.55 2cgzA1 CYS 80 H -0.27 0.39 0.24 -0.55 8.50 8.31 2cgzA1 CYS 80 HA 0.00 0.23 0.95 -0.75 4.58 5.01 2cgzA1 CYS 80 HB2 -0.90 -0.05 0.19 -0.04 2.97 2.18 2cgzA1 CYS 80 HB3 -0.09 0.00 0.00 -0.04 2.97 2.85 2cgzA1 TYR 81 H 0.23 0.46 0.26 -0.55 8.29 8.69 2cgzA1 TYR 81 HA 0.11 0.27 0.96 -0.75 4.56 5.14 2cgzA1 TYR 81 HB2 0.06 -0.04 -0.25 -0.04 3.06 2.78 2cgzA1 TYR 81 HB3 0.14 -0.12 0.08 -0.04 2.98 3.04 2cgzA1 TYR 81 HD2 0.23 -0.07 -0.28 -0.04 7.15 6.99 2cgzA1 TYR 81 HE2 -0.09 -0.03 -0.19 -0.04 6.85 6.50 2cgzA1 THR 82 H 0.28 0.40 0.18 -0.55 8.28 8.60 2cgzA1 THR 82 HA 0.46 0.14 0.60 -0.75 4.39 4.84 2cgzA1 THR 82 HB 0.32 -0.07 -0.04 -0.04 4.32 4.49 2cgzA1 THR 82 HG23 0.09 -0.01 -0.15 -0.04 1.22 1.12 2cgzA1 TRP 83 H -0.19 0.25 0.19 -0.55 7.97 7.68 2cgzA1 TRP 83 HA -0.00 0.32 0.56 -0.75 4.62 4.75 2cgzA1 TRP 83 HB2 0.07 0.11 -0.01 -0.04 3.23 3.36 2cgzA1 TRP 83 HB3 0.04 0.05 -0.28 -0.04 3.23 3.00 2cgzA1 TRP 83 HD1 0.10 -0.02 -0.05 -0.04 7.22 7.21 2cgzA1 TRP 83 HE1 0.02 0.03 -0.07 -0.04 10.20 10.14 2cgzA1 TRP 83 HE3 0.26 -0.07 -0.48 -0.04 7.59 7.27 2cgzA1 TRP 83 HZ2 0.04 0.02 -0.07 -0.04 7.44 7.40 2cgzA1 TRP 83 HZ3 0.21 0.04 -0.36 -0.04 7.13 6.97 2cgzA1 TRP 83 HH2 0.07 0.05 -0.09 -0.04 7.19 7.17 2cgzA1 HIS 84 H 0.34 0.54 0.21 -0.55 8.41 8.96 2cgzA1 HIS 84 HA 0.08 0.02 0.30 -0.75 4.63 4.28 2cgzA1 HIS 84 HB2 0.10 -0.01 -0.09 -0.04 3.26 3.22 2cgzA1 HIS 84 HB3 -0.16 -0.00 0.29 -0.04 3.20 3.28 2cgzA1 HIS 84 HD2 -0.04 -0.05 0.10 -0.04 6.97 6.94 2cgzA1 HIS 84 HE1 0.05 0.02 0.01 -0.04 7.75 7.78 2cgzA1 ASN 85 H -0.01 0.09 0.18 -0.55 8.53 8.24 2cgzA1 ASN 85 HA -0.13 0.25 0.72 -0.75 4.76 4.84 2cgzA1 ASN 85 HB2 -0.09 0.00 0.16 -0.04 2.88 2.91 2cgzA1 ASN 85 HB3 -0.19 0.00 0.05 -0.04 2.79 2.61 2cgzA1 ASN 85 HD21 0.05 0.00 0.03 -0.04 7.03 7.08 2cgzA1 ASN 85 HD22 -0.04 0.02 0.03 -0.04 7.74 7.70 2cgzA1 THR 86 H -0.14 0.26 -0.28 -0.55 8.28 7.57 2cgzA1 THR 86 HA -0.15 0.03 0.50 -0.75 4.39 4.02 2cgzA1 THR 86 HB -0.24 0.09 0.14 -0.04 4.32 4.26 2cgzA1 THR 86 HG23 -0.20 0.02 -0.11 -0.04 1.22 0.89 2cgzA1 LYS 87 H -0.20 0.17 0.18 -0.55 8.42 8.02 2cgzA1 LYS 87 HA -0.33 0.20 0.85 -0.75 4.32 4.29 2cgzA1 LYS 87 HB2 -0.23 0.13 -0.01 -0.04 1.87 1.72 2cgzA1 LYS 87 HB3 -0.32 -0.11 0.20 -0.04 1.79 1.52 2cgzA1 LYS 87 HG2 -0.36 0.01 -0.04 -0.04 1.46 1.03 2cgzA1 LYS 87 HG3 -1.28 -0.11 -0.25 -0.04 1.46 -0.22 2cgzA1 LYS 87 HD2 -0.48 -0.03 -0.05 -0.04 1.69 1.09 2cgzA1 LYS 87 HD3 -0.28 0.09 -0.02 -0.04 1.68 1.43 2cgzA1 LYS 87 HE2 -0.11 0.02 -0.05 -0.04 2.99 2.81 2cgzA1 LYS 87 HE3 -0.41 -0.04 -0.16 -0.04 2.99 2.34 2cgzA1 VAL 88 H -0.48 0.25 0.04 -0.55 8.24 7.50 2cgzA1 VAL 88 HA -0.28 0.20 1.06 -0.75 4.13 4.35 2cgzA1 VAL 88 HB -0.66 -0.00 0.08 -0.04 2.12 1.49 2cgzA1 VAL 88 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.70 2cgzA1 VAL 88 HG23 -0.11 0.01 -0.15 -0.04 0.95 0.66 2cgzA1 TYR 89 H -0.26 0.49 0.23 -0.55 8.29 8.20 2cgzA1 TYR 89 HA -0.11 0.01 0.69 -0.75 4.56 4.40 2cgzA1 TYR 89 HB2 -0.03 0.03 0.01 -0.04 3.06 3.02 2cgzA1 TYR 89 HB3 -0.04 -0.01 0.04 -0.04 2.98 2.93 2cgzA1 TYR 89 HD2 -0.05 -0.00 -0.17 -0.04 7.15 6.89 2cgzA1 TYR 89 HE2 -0.05 -0.01 -0.08 -0.04 6.85 6.66 2cgzA1 SER 90 H 0.05 0.30 -0.02 -0.55 8.46 8.24 2cgzA1 SER 90 HA 0.12 0.09 0.45 -0.75 4.49 4.40 2cgzA1 SER 90 HB2 0.10 0.09 -0.45 -0.04 3.95 3.65 2cgzA1 SER 90 HB3 0.09 -0.07 -0.16 -0.04 3.93 3.76 2cgzA1 MET 91 H 0.21 0.15 0.07 -0.55 8.47 8.36 2cgzA1 MET 91 HA 0.14 0.27 0.49 -0.75 4.52 4.67 2cgzA1 MET 91 HB2 0.27 0.02 -0.11 -0.04 2.15 2.29 2cgzA1 MET 91 HB3 0.40 -0.02 0.07 -0.04 2.03 2.44 2cgzA1 MET 91 HG2 0.16 -0.03 -0.25 -0.04 2.63 2.48 2cgzA1 MET 91 HG3 0.15 0.15 0.12 -0.04 2.56 2.94 2cgzA1 MET 91 HE3 0.14 0.03 -0.11 -0.04 2.10 2.11 2cgzA1 SER 92 H 0.11 0.30 0.19 -0.55 8.46 8.51 2cgzA1 SER 92 HA 0.11 0.36 1.16 -0.75 4.49 5.36 2cgzA1 SER 92 HB2 0.08 -0.03 -0.04 -0.04 3.95 3.92 2cgzA1 SER 92 HB3 0.08 0.03 -0.12 -0.04 3.93 3.88 2cgzA1 ILE 93 H 0.13 0.52 0.26 -0.55 8.25 8.61 2cgzA1 ILE 93 HA 0.11 0.24 1.11 -0.75 4.18 4.89 2cgzA1 ILE 93 HB 0.16 -0.01 0.13 -0.04 1.89 2.13 2cgzA1 ILE 93 HG12 0.10 0.00 -0.13 -0.04 1.49 1.43 2cgzA1 ILE 93 HG13 0.11 -0.09 -0.41 -0.04 1.21 0.78 2cgzA1 ILE 93 HG23 0.18 -0.01 -0.22 -0.04 0.93 0.84 2cgzA1 ILE 93 HD13 0.08 0.00 -0.13 -0.04 0.88 0.78 2cgzA1 SER 94 H 0.09 0.26 0.26 -0.55 8.46 8.52 2cgzA1 SER 94 HA 0.04 0.16 0.99 -0.75 4.49 4.92 2cgzA1 SER 94 HB2 0.02 -0.01 0.07 -0.04 3.95 3.99 2cgzA1 SER 94 HB3 -0.05 0.10 0.14 -0.04 3.93 4.07 2cgzA1 TRP 95 H -0.31 0.42 0.26 -0.55 7.97 7.79 2cgzA1 TRP 95 HA 0.01 0.32 0.93 -0.75 4.62 5.13 2cgzA1 TRP 95 HB2 -0.06 0.08 -0.03 -0.04 3.23 3.18 2cgzA1 TRP 95 HB3 0.08 -0.04 -0.22 -0.04 3.23 3.01 2cgzA1 TRP 95 HD1 0.19 0.07 -0.28 -0.04 7.22 7.16 2cgzA1 TRP 95 HE1 0.16 -0.01 -0.24 -0.04 10.20 10.06 2cgzA1 TRP 95 HE3 0.09 0.09 -0.62 -0.04 7.59 7.11 2cgzA1 TRP 95 HZ2 0.19 0.01 -0.22 -0.04 7.44 7.39 2cgzA1 TRP 95 HZ3 0.31 0.04 -0.38 -0.04 7.13 7.06 2cgzA1 TRP 95 HH2 0.41 -0.03 -0.27 -0.04 7.19 7.26 2cgzA1 ILE 96 H 0.28 0.48 0.33 -0.55 8.25 8.78 2cgzA1 ILE 96 HA 0.05 0.24 0.93 -0.75 4.18 4.65 2cgzA1 ILE 96 HB 0.00 -0.03 -0.13 -0.04 1.89 1.69 2cgzA1 ILE 96 HG12 0.04 0.05 -0.02 -0.04 1.49 1.52 2cgzA1 ILE 96 HG13 -0.03 0.04 0.07 -0.04 1.21 1.26 2cgzA1 ILE 96 HG23 0.04 0.01 -0.08 -0.04 0.93 0.86 2cgzA1 ILE 96 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 2cgzA1 SER 97 H 0.19 0.54 0.35 -0.55 8.46 8.99 2cgzA1 SER 97 HA 0.02 0.35 0.92 -0.75 4.49 5.03 2cgzA1 SER 97 HB2 -0.19 0.08 -0.07 -0.04 3.95 3.72 2cgzA1 SER 97 HB3 0.43 -0.05 -0.26 -0.04 3.93 4.01 2cgzA1 ILE 98 H -0.14 0.55 0.27 -0.55 8.25 8.37 2cgzA1 ILE 98 HA 0.01 0.31 0.99 -0.75 4.18 4.74 2cgzA1 ILE 98 HB -0.05 -0.01 -0.01 -0.04 1.89 1.78 2cgzA1 ILE 98 HG12 0.01 0.03 -0.17 -0.04 1.49 1.32 2cgzA1 ILE 98 HG13 -0.00 -0.08 -0.45 -0.04 1.21 0.63 2cgzA1 ILE 98 HG23 -0.00 -0.02 -0.03 -0.04 0.93 0.83 2cgzA1 ILE 98 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.72 2cgzA1 GLU 99 H 0.04 0.34 0.19 -0.55 8.60 8.62 2cgzA1 GLU 99 HA -0.32 0.10 0.39 -0.75 4.29 3.71 2cgzA1 ASN 100 H -0.01 0.08 0.00 -0.55 8.53 8.05 2cgzA1 ASN 100 HA -0.03 0.06 0.16 -0.75 4.76 4.20 2cgzA1 ASN 100 HB2 -0.03 0.05 -0.42 -0.04 2.88 2.44 2cgzA1 ASN 100 HB3 -0.02 -0.06 0.03 -0.04 2.79 2.70 2cgzA1 ASN 100 HD21 -0.03 -0.01 0.05 -0.04 7.03 6.99 2cgzA1 ASN 100 HD22 -0.02 -0.08 0.06 -0.04 7.74 7.66