============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 11 0.840 2.748 -6.114 -29.365 -99.200 -91.000 HIS 21 0.900 14.503 20.823 -24.963 -99.200 -91.000 PHE 31 1.000 16.072 20.029 -10.156 -99.200 -91.000 PHE 71 1.000 12.951 10.938 -14.316 -99.200 -91.000 PHE 75 1.000 9.473 -0.329 -14.893 -99.200 -91.000 TYR 90 0.840 31.372 15.603 -24.632 -99.200 -91.000 PHE 105 1.000 19.045 2.654 -30.043 -99.200 -91.000 HIS 116 0.900 16.611 33.857 -14.338 -99.200 -91.000 HIS 117 0.900 10.825 29.228 -14.138 -99.200 -91.000 HIS 118 0.900 13.307 36.030 -16.881 -99.200 -91.000 HIS 119 0.900 11.250 34.943 -7.535 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3cgiC1 GLN 4 HA 0.00 -0.01 0.20 -0.75 4.36 3.80 3cgiC1 GLN 4 HB2 0.00 -0.06 0.10 -0.04 2.15 2.15 3cgiC1 GLN 4 HB3 0.00 0.02 -0.03 -0.04 2.02 1.97 3cgiC1 GLN 4 HG2 0.00 -0.01 0.03 -0.04 2.40 2.38 3cgiC1 GLN 4 HG3 0.00 -0.03 0.02 -0.04 2.39 2.33 3cgiC1 GLN 4 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 3cgiC1 GLN 4 HE22 0.00 -0.01 0.01 -0.04 7.69 7.64 3cgiC1 PRO 5 HA 0.00 0.07 0.77 -0.51 4.44 4.77 3cgiC1 PRO 5 HB2 0.00 0.07 -0.03 -0.04 2.28 2.28 3cgiC1 PRO 5 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 3cgiC1 PRO 5 HG2 0.00 0.00 0.05 -0.04 2.03 2.05 3cgiC1 PRO 5 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 3cgiC1 PRO 5 HD2 0.00 0.04 0.16 -0.04 3.68 3.84 3cgiC1 PRO 5 HD3 0.00 0.16 0.10 -0.04 3.65 3.87 3cgiC1 THR 6 H 0.00 0.07 0.09 -0.55 8.28 7.89 3cgiC1 THR 6 HA 0.00 0.01 0.32 -0.75 4.39 3.97 3cgiC1 THR 6 HB 0.00 0.00 0.07 -0.04 4.32 4.36 3cgiC1 THR 6 HG23 0.00 0.01 -0.06 -0.04 1.22 1.13 3cgiC1 THR 7 H 0.00 -0.03 0.19 -0.55 8.28 7.89 3cgiC1 THR 7 HA 0.00 0.21 0.81 -0.75 4.39 4.67 3cgiC1 THR 7 HB 0.00 0.10 0.00 -0.04 4.32 4.38 3cgiC1 THR 7 HG23 0.00 -0.01 0.07 -0.04 1.22 1.24 3cgiC1 ASP 8 H 0.00 -0.04 0.14 -0.55 8.40 7.95 3cgiC1 ASP 8 HA 0.00 0.05 0.46 -0.75 4.63 4.40 3cgiC1 ASP 8 HB2 0.00 -0.02 0.10 -0.04 2.71 2.75 3cgiC1 ASP 8 HB3 0.00 0.03 -0.01 -0.04 2.70 2.69 3cgiC1 ARG 9 H 0.00 0.23 0.22 -0.55 8.46 8.35 3cgiC1 ARG 9 HA 0.00 0.09 0.75 -0.75 4.34 4.44 3cgiC1 ARG 9 HB2 0.00 0.22 -0.31 -0.04 1.90 1.77 3cgiC1 ARG 9 HB3 0.00 -0.04 0.05 -0.04 1.80 1.77 3cgiC1 ARG 9 HG2 0.01 -0.05 -0.16 -0.04 1.67 1.42 3cgiC1 ARG 9 HG3 0.01 0.01 -0.01 -0.04 1.67 1.63 3cgiC1 ARG 9 HD2 0.00 0.08 -0.06 -0.04 3.22 3.20 3cgiC1 ARG 9 HD3 0.00 -0.03 -0.05 -0.04 3.22 3.10 3cgiC1 MET 10 H 0.01 0.29 0.18 -0.55 8.47 8.40 3cgiC1 MET 10 HA 0.00 0.14 0.60 -0.75 4.52 4.51 3cgiC1 MET 10 HB2 0.01 -0.04 -0.08 -0.04 2.15 1.99 3cgiC1 MET 10 HB3 0.01 0.08 -0.12 -0.04 2.03 1.95 3cgiC1 MET 10 HG2 0.00 0.04 0.17 -0.04 2.63 2.80 3cgiC1 MET 10 HG3 0.00 -0.02 -0.13 -0.04 2.56 2.38 3cgiC1 MET 10 HE3 0.01 -0.00 -0.08 -0.04 2.10 1.98 3cgiC1 ILE 11 H 0.01 0.17 0.13 -0.55 8.25 8.00 3cgiC1 ILE 11 HA 0.01 0.15 0.79 -0.75 4.18 4.38 3cgiC1 ILE 11 HB 0.00 -0.00 0.10 -0.04 1.89 1.95 3cgiC1 ILE 11 HG12 0.01 0.05 -0.03 -0.04 1.49 1.48 3cgiC1 ILE 11 HG13 0.00 -0.05 -0.03 -0.04 1.21 1.09 3cgiC1 ILE 11 HG23 0.00 -0.00 -0.15 -0.04 0.93 0.74 3cgiC1 ILE 11 HD13 -0.00 0.01 -0.01 -0.04 0.88 0.84 3cgiC1 GLN 12 H 0.03 0.22 0.10 -0.55 8.47 8.28 3cgiC1 GLN 12 HA 0.02 0.00 1.02 -0.75 4.36 4.64 3cgiC1 GLN 12 HB2 0.05 0.00 0.06 -0.04 2.15 2.22 3cgiC1 GLN 12 HB3 0.05 0.04 -0.07 -0.04 2.02 2.00 3cgiC1 GLN 12 HG2 0.02 0.11 -0.37 -0.04 2.40 2.12 3cgiC1 GLN 12 HG3 0.02 0.03 -0.29 -0.04 2.39 2.11 3cgiC1 GLN 12 HE21 0.02 -0.00 -0.05 -0.04 6.97 6.89 3cgiC1 GLN 12 HE22 0.03 -0.01 -0.07 -0.04 7.69 7.61 3cgiC1 GLU 13 H 0.00 0.24 0.07 -0.55 8.60 8.36 3cgiC1 GLU 13 HA -0.08 0.09 0.69 -0.75 4.29 4.24 3cgiC1 GLU 13 HB2 -0.03 0.01 0.13 -0.04 2.09 2.16 3cgiC1 GLU 13 HB3 -0.09 0.08 0.01 -0.04 1.99 1.95 3cgiC1 GLU 13 HG2 -0.05 0.01 -0.06 -0.04 2.34 2.21 3cgiC1 GLU 13 HG3 -0.02 -0.03 -0.04 -0.04 2.34 2.20 3cgiC1 TYR 14 H -0.21 0.16 0.15 -0.55 8.29 7.84 3cgiC1 TYR 14 HA -0.01 0.13 0.65 -0.75 4.56 4.58 3cgiC1 TYR 14 HB2 -0.00 0.02 -0.00 -0.04 3.06 3.04 3cgiC1 TYR 14 HB3 -0.00 0.00 0.01 -0.04 2.98 2.95 3cgiC1 TYR 14 HD2 -0.00 0.03 -0.07 -0.04 7.15 7.07 3cgiC1 TYR 14 HE2 0.00 -0.00 0.02 -0.04 6.85 6.83 3cgiC1 VAL 15 H 0.10 0.36 0.23 -0.55 8.24 8.38 3cgiC1 VAL 15 HA 0.07 0.10 0.51 -0.75 4.13 4.06 3cgiC1 VAL 15 HB 0.00 0.06 0.09 -0.04 2.12 2.23 3cgiC1 VAL 15 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.66 3cgiC1 VAL 15 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80 3cgiC1 PRO 16 HA 0.02 0.00 0.60 -0.51 4.44 4.56 3cgiC1 PRO 16 HB2 -0.00 0.16 0.09 -0.04 2.28 2.49 3cgiC1 PRO 16 HB3 0.03 -0.05 0.17 -0.04 2.02 2.13 3cgiC1 PRO 16 HG2 -0.00 0.08 0.12 -0.04 2.03 2.19 3cgiC1 PRO 16 HG3 0.03 -0.02 0.13 -0.04 2.03 2.12 3cgiC1 PRO 16 HD2 0.02 0.12 0.23 -0.04 3.68 4.01 3cgiC1 PRO 16 HD3 0.07 0.11 0.16 -0.04 3.65 3.95 3cgiC1 GLY 17 H -0.02 0.03 0.17 -0.55 8.43 8.06 3cgiC1 GLY 17 HA2 -0.07 0.15 0.63 -0.51 4.01 4.22 3cgiC1 GLY 17 HA3 -0.05 0.00 0.30 -0.51 4.01 3.76 3cgiC1 LYS 18 H -0.18 0.18 0.11 -0.55 8.42 7.97 3cgiC1 LYS 18 HA -0.48 0.39 0.86 -0.75 4.32 4.34 3cgiC1 LYS 18 HB2 -0.48 0.02 0.21 -0.04 1.87 1.58 3cgiC1 LYS 18 HB3 -1.80 0.01 0.06 -0.04 1.79 0.02 3cgiC1 LYS 18 HG2 -0.67 -0.02 0.05 -0.04 1.46 0.77 3cgiC1 LYS 18 HG3 -0.32 -0.01 -0.33 -0.04 1.46 0.76 3cgiC1 LYS 18 HD2 -0.17 -0.05 -0.02 -0.04 1.69 1.41 3cgiC1 LYS 18 HD3 -0.19 -0.04 -0.02 -0.04 1.68 1.39 3cgiC1 LYS 18 HE2 -0.31 0.06 -0.07 -0.04 2.99 2.64 3cgiC1 LYS 18 HE3 -0.26 0.03 -0.00 -0.04 2.99 2.72 3cgiC1 GLN 19 H -0.00 0.76 0.25 -0.55 8.47 8.93 3cgiC1 GLN 19 HA 0.13 0.32 0.88 -0.75 4.36 4.94 3cgiC1 GLN 19 HB2 -0.00 0.02 -0.31 -0.04 2.15 1.81 3cgiC1 GLN 19 HB3 0.02 -0.11 -0.10 -0.04 2.02 1.80 3cgiC1 GLN 19 HG2 0.05 -0.12 -0.57 -0.04 2.40 1.72 3cgiC1 GLN 19 HG3 0.05 0.19 -0.20 -0.04 2.39 2.39 3cgiC1 GLN 19 HE21 0.01 -0.01 -0.08 -0.04 6.97 6.85 3cgiC1 GLN 19 HE22 0.02 -0.06 -0.15 -0.04 7.69 7.46 3cgiC1 VAL 20 H 0.15 0.75 0.29 -0.55 8.24 8.89 3cgiC1 VAL 20 HA 0.08 0.25 1.03 -0.75 4.13 4.74 3cgiC1 VAL 20 HB 0.05 -0.06 0.24 -0.04 2.12 2.30 3cgiC1 VAL 20 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 3cgiC1 VAL 20 HG23 0.01 0.00 -0.08 -0.04 0.95 0.83 3cgiC1 THR 21 H 0.04 0.56 0.17 -0.55 8.28 8.50 3cgiC1 THR 21 HA 0.03 0.14 0.59 -0.75 4.39 4.39 3cgiC1 THR 21 HB 0.03 -0.03 -0.00 -0.04 4.32 4.27 3cgiC1 THR 21 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.11 3cgiC1 LEU 22 H 0.03 0.21 0.21 -0.55 8.37 8.27 3cgiC1 LEU 22 HA 0.03 0.18 0.82 -0.75 4.35 4.63 3cgiC1 LEU 22 HB2 0.02 -0.05 -0.06 -0.04 1.64 1.51 3cgiC1 LEU 22 HB3 0.02 -0.01 -0.11 -0.04 1.64 1.51 3cgiC1 LEU 22 HG 0.01 -0.01 -0.05 -0.04 1.64 1.54 3cgiC1 LEU 22 HD13 -0.00 0.03 -0.04 -0.04 0.93 0.88 3cgiC1 LEU 22 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.71 3cgiC1 ALA 23 H 0.06 0.21 0.01 -0.55 8.40 8.13 3cgiC1 ALA 23 HA 0.02 0.19 0.72 -0.75 4.34 4.52 3cgiC1 ALA 23 HB3 0.01 0.03 -0.05 -0.04 1.41 1.36 3cgiC1 HIS 24 H 0.09 0.63 0.26 -0.55 8.41 8.85 3cgiC1 HIS 24 HA 0.00 0.34 1.07 -0.75 4.63 5.28 3cgiC1 HIS 24 HB2 0.00 -0.06 -0.10 -0.04 3.26 3.07 3cgiC1 HIS 24 HB3 0.00 -0.03 0.05 -0.04 3.20 3.18 3cgiC1 HIS 24 HD2 0.01 -0.05 -0.38 -0.04 6.97 6.50 3cgiC1 HIS 24 HE1 0.02 0.03 -0.20 -0.04 7.75 7.55 3cgiC1 LEU 25 H -0.37 0.70 0.45 -0.55 8.37 8.61 3cgiC1 LEU 25 HA -0.06 0.30 0.97 -0.75 4.35 4.80 3cgiC1 LEU 25 HB2 -0.08 0.01 0.02 -0.04 1.64 1.55 3cgiC1 LEU 25 HB3 -0.15 -0.04 0.22 -0.04 1.64 1.63 3cgiC1 LEU 25 HG -0.06 -0.09 -0.30 -0.04 1.64 1.15 3cgiC1 LEU 25 HD13 -0.02 0.04 -0.13 -0.04 0.93 0.78 3cgiC1 LEU 25 HD23 -0.03 -0.02 -0.06 -0.04 0.89 0.73 3cgiC1 ILE 26 H -0.00 0.78 0.32 -0.55 8.25 8.81 3cgiC1 ILE 26 HA 0.00 0.17 0.93 -0.75 4.18 4.53 3cgiC1 ILE 26 HB 0.07 0.02 0.18 -0.04 1.89 2.12 3cgiC1 ILE 26 HG12 0.23 0.03 -0.10 -0.04 1.49 1.61 3cgiC1 ILE 26 HG13 0.23 0.02 -0.32 -0.04 1.21 1.09 3cgiC1 ILE 26 HG23 0.06 -0.03 -0.14 -0.04 0.93 0.77 3cgiC1 ILE 26 HD13 0.12 -0.00 -0.08 -0.04 0.88 0.88 3cgiC1 ALA 27 H -0.01 0.70 0.23 -0.55 8.40 8.78 3cgiC1 ALA 27 HA -0.01 -0.03 0.45 -0.75 4.34 4.00 3cgiC1 ALA 27 HB3 -0.00 0.00 0.11 -0.04 1.41 1.48 3cgiC1 ASN 28 H 0.00 0.10 -0.29 -0.55 8.53 7.80 3cgiC1 ASN 28 HA -0.06 0.20 0.59 -0.75 4.76 4.74 3cgiC1 ASN 28 HB2 -0.00 0.02 -0.23 -0.04 2.88 2.62 3cgiC1 ASN 28 HB3 -0.03 0.14 0.13 -0.04 2.79 2.99 3cgiC1 ASN 28 HD21 -0.09 -0.04 -0.05 -0.04 7.03 6.81 3cgiC1 ASN 28 HD22 -0.08 0.11 -0.01 -0.04 7.74 7.71 3cgiC1 PRO 29 HA -0.04 0.02 0.53 -0.51 4.44 4.44 3cgiC1 PRO 29 HB2 0.07 0.03 -0.07 -0.04 2.28 2.27 3cgiC1 PRO 29 HB3 0.06 -0.01 0.05 -0.04 2.02 2.08 3cgiC1 PRO 29 HG2 -0.01 -0.02 0.01 -0.04 2.03 1.98 3cgiC1 PRO 29 HG3 0.16 0.09 0.04 -0.04 2.03 2.28 3cgiC1 PRO 29 HD2 -0.07 0.17 -0.13 -0.04 3.68 3.61 3cgiC1 PRO 29 HD3 0.01 0.20 -0.17 -0.04 3.65 3.65 3cgiC1 GLY 30 H -0.29 0.07 0.15 -0.55 8.43 7.81 3cgiC1 GLY 30 HA2 -0.83 0.15 0.43 -0.51 4.01 3.25 3cgiC1 GLY 30 HA3 -0.83 -0.01 0.35 -0.51 4.01 3.00 3cgiC1 LYS 31 H -0.19 0.19 0.17 -0.55 8.42 8.04 3cgiC1 LYS 31 HA -0.06 0.14 0.39 -0.75 4.32 4.04 3cgiC1 LYS 31 HB2 -0.09 0.05 0.16 -0.04 1.87 1.94 3cgiC1 LYS 31 HB3 -0.04 -0.03 0.12 -0.04 1.79 1.79 3cgiC1 LYS 31 HG2 0.01 0.00 -0.13 -0.04 1.46 1.30 3cgiC1 LYS 31 HG3 -0.03 0.03 0.05 -0.04 1.46 1.48 3cgiC1 LYS 31 HD2 -0.06 0.00 0.03 -0.04 1.69 1.62 3cgiC1 LYS 31 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 3cgiC1 LYS 31 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.94 3cgiC1 LYS 31 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.93 3cgiC1 ASP 32 H -0.04 0.06 -0.16 -0.55 8.40 7.71 3cgiC1 ASP 32 HA 0.02 0.13 0.38 -0.75 4.63 4.42 3cgiC1 ASP 32 HB2 0.02 0.02 0.07 -0.04 2.71 2.78 3cgiC1 ASP 32 HB3 0.01 -0.03 0.03 -0.04 2.70 2.67 3cgiC1 LEU 33 H -0.01 0.05 -0.20 -0.55 8.37 7.66 3cgiC1 LEU 33 HA 0.03 0.09 0.48 -0.75 4.35 4.20 3cgiC1 LEU 33 HB2 0.01 -0.03 0.07 -0.04 1.64 1.65 3cgiC1 LEU 33 HB3 0.01 0.05 0.06 -0.04 1.64 1.71 3cgiC1 LEU 33 HG 0.06 0.06 -0.29 -0.04 1.64 1.43 3cgiC1 LEU 33 HD13 0.03 0.01 -0.03 -0.04 0.93 0.90 3cgiC1 LEU 33 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 3cgiC1 PHE 34 H 0.16 0.46 -0.25 -0.55 8.34 8.15 3cgiC1 PHE 34 HA 0.00 0.02 0.34 -0.75 4.62 4.24 3cgiC1 PHE 34 HB2 -0.05 0.08 0.00 -0.04 3.15 3.14 3cgiC1 PHE 34 HB3 -0.03 0.10 0.06 -0.04 3.06 3.15 3cgiC1 PHE 34 HD2 -0.01 0.01 -0.14 -0.04 7.28 7.09 3cgiC1 PHE 34 HE2 -0.01 0.24 -0.25 -0.04 7.38 7.31 3cgiC1 PHE 34 HZ -0.00 0.06 -0.09 -0.04 7.32 7.24 3cgiC1 LYS 35 H 0.13 0.46 -0.18 -0.55 8.42 8.28 3cgiC1 LYS 35 HA 0.02 0.18 0.49 -0.75 4.32 4.26 3cgiC1 LYS 35 HB2 0.04 0.01 0.15 -0.04 1.87 2.02 3cgiC1 LYS 35 HB3 0.03 -0.03 0.01 -0.04 1.79 1.75 3cgiC1 LYS 35 HG2 0.09 0.07 -0.00 -0.04 1.46 1.58 3cgiC1 LYS 35 HG3 0.12 0.13 0.06 -0.04 1.46 1.72 3cgiC1 LYS 35 HD2 0.03 -0.07 -0.05 -0.04 1.69 1.56 3cgiC1 LYS 35 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 3cgiC1 LYS 35 HE2 0.05 0.04 -0.03 -0.04 2.99 3.00 3cgiC1 LYS 35 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.90 3cgiC1 LYS 36 H 0.02 0.64 -0.05 -0.55 8.42 8.47 3cgiC1 LYS 36 HA -0.01 0.02 0.41 -0.75 4.32 3.99 3cgiC1 LYS 36 HB2 0.01 0.01 0.19 -0.04 1.87 2.04 3cgiC1 LYS 36 HB3 -0.00 -0.04 0.05 -0.04 1.79 1.75 3cgiC1 LYS 36 HG2 0.00 -0.02 0.04 -0.04 1.46 1.44 3cgiC1 LYS 36 HG3 0.01 0.04 0.06 -0.04 1.46 1.53 3cgiC1 LYS 36 HD2 0.01 -0.08 -0.13 -0.04 1.69 1.46 3cgiC1 LYS 36 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 3cgiC1 LYS 36 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 3cgiC1 LYS 36 HE3 0.00 0.01 -0.01 -0.04 2.99 2.96 3cgiC1 LEU 37 H -0.02 0.41 -0.53 -0.55 8.37 7.69 3cgiC1 LEU 37 HA -0.01 0.04 0.58 -0.75 4.35 4.21 3cgiC1 LEU 37 HB2 -0.08 0.17 0.09 -0.04 1.64 1.79 3cgiC1 LEU 37 HB3 0.17 -0.08 0.06 -0.04 1.64 1.75 3cgiC1 LEU 37 HG 0.04 0.11 -0.04 -0.04 1.64 1.70 3cgiC1 LEU 37 HD13 0.05 -0.04 -0.08 -0.04 0.93 0.82 3cgiC1 LEU 37 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.94 3cgiC1 GLY 38 H -0.05 0.62 -0.38 -0.55 8.43 8.07 3cgiC1 GLY 38 HA2 -0.05 0.03 0.29 -0.51 4.01 3.77 3cgiC1 GLY 38 HA3 -0.07 0.00 0.46 -0.51 4.01 3.89 3cgiC1 LEU 39 H -0.20 0.27 -0.15 -0.55 8.37 7.74 3cgiC1 LEU 39 HA -0.12 0.06 0.49 -0.75 4.35 4.03 3cgiC1 LEU 39 HB2 -1.27 0.04 -0.01 -0.04 1.64 0.36 3cgiC1 LEU 39 HB3 -0.71 0.06 -0.01 -0.04 1.64 0.93 3cgiC1 LEU 39 HG -0.24 0.01 -0.15 -0.04 1.64 1.21 3cgiC1 LEU 39 HD13 -0.62 -0.03 -0.04 -0.04 0.93 0.20 3cgiC1 LEU 39 HD23 -0.08 0.00 -0.12 -0.04 0.89 0.65 3cgiC1 GLN 40 H -0.03 0.08 0.17 -0.55 8.47 8.15 3cgiC1 GLN 40 HA 0.07 0.18 0.78 -0.75 4.36 4.63 3cgiC1 GLN 40 HB2 0.02 0.01 0.11 -0.04 2.15 2.26 3cgiC1 GLN 40 HB3 0.04 -0.13 0.14 -0.04 2.02 2.03 3cgiC1 GLN 40 HG2 0.02 -0.02 -0.02 -0.04 2.40 2.34 3cgiC1 GLN 40 HG3 0.00 0.14 -0.32 -0.04 2.39 2.17 3cgiC1 GLN 40 HE21 0.01 -0.03 0.00 -0.04 6.97 6.92 3cgiC1 GLN 40 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.64 3cgiC1 ASP 41 H 0.07 0.03 0.09 -0.55 8.40 8.04 3cgiC1 ASP 41 HA 0.06 -0.05 0.33 -0.75 4.63 4.21 3cgiC1 ASP 41 HB2 0.13 0.32 0.02 -0.04 2.71 3.14 3cgiC1 ASP 41 HB3 0.07 -0.07 0.15 -0.04 2.70 2.80 3cgiC1 ALA 42 H 0.02 0.02 0.11 -0.55 8.40 8.01 3cgiC1 ALA 42 HA -0.04 0.02 0.41 -0.75 4.34 3.97 3cgiC1 ALA 42 HB3 -0.05 -0.01 0.10 -0.04 1.41 1.41 3cgiC1 VAL 43 H -0.28 -0.01 0.13 -0.55 8.24 7.53 3cgiC1 VAL 43 HA -1.98 0.09 0.34 -0.75 4.13 1.83 3cgiC1 VAL 43 HB -0.32 -0.08 0.07 -0.04 2.12 1.75 3cgiC1 VAL 43 HG13 -0.43 0.05 -0.11 -0.04 0.97 0.43 3cgiC1 VAL 43 HG23 -0.41 -0.02 0.01 -0.04 0.95 0.49 3cgiC1 SER 44 H -0.65 0.26 0.20 -0.55 8.46 7.73 3cgiC1 SER 44 HA -0.11 0.06 0.60 -0.75 4.49 4.28 3cgiC1 SER 44 HB2 -0.00 -0.09 0.18 -0.04 3.95 3.99 3cgiC1 SER 44 HB3 -0.02 0.08 -0.14 -0.04 3.93 3.81 3cgiC1 ALA 45 H -0.01 0.03 0.24 -0.55 8.40 8.11 3cgiC1 ALA 45 HA 0.01 0.23 0.63 -0.75 4.34 4.45 3cgiC1 ALA 45 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 3cgiC1 ILE 46 H 0.04 0.51 0.39 -0.55 8.25 8.64 3cgiC1 ILE 46 HA 0.04 0.36 0.92 -0.75 4.18 4.75 3cgiC1 ILE 46 HB 0.02 0.02 0.12 -0.04 1.89 2.01 3cgiC1 ILE 46 HG12 0.09 0.05 0.13 -0.04 1.49 1.72 3cgiC1 ILE 46 HG13 0.06 -0.10 -0.05 -0.04 1.21 1.08 3cgiC1 ILE 46 HG23 0.23 0.06 -0.13 -0.04 0.93 1.05 3cgiC1 ILE 46 HD13 0.09 -0.01 -0.06 -0.04 0.88 0.85 3cgiC1 GLY 47 H -0.02 0.52 0.31 -0.55 8.43 8.69 3cgiC1 GLY 47 HA2 -0.01 0.31 0.90 -0.51 4.01 4.70 3cgiC1 GLY 47 HA3 -0.02 -0.02 0.27 -0.51 4.01 3.72 3cgiC1 ILE 48 H 0.03 0.53 0.29 -0.55 8.25 8.56 3cgiC1 ILE 48 HA -0.06 0.31 1.16 -0.75 4.18 4.84 3cgiC1 ILE 48 HB 0.08 -0.09 0.12 -0.04 1.89 1.97 3cgiC1 ILE 48 HG12 0.03 0.01 -0.08 -0.04 1.49 1.40 3cgiC1 ILE 48 HG13 -0.00 0.02 -0.37 -0.04 1.21 0.83 3cgiC1 ILE 48 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.72 3cgiC1 ILE 48 HD13 0.12 0.04 -0.13 -0.04 0.88 0.87 3cgiC1 LEU 49 H -0.05 0.69 0.39 -0.55 8.37 8.86 3cgiC1 LEU 49 HA 0.00 0.40 1.02 -0.75 4.35 5.02 3cgiC1 LEU 49 HB2 -0.04 -0.04 0.15 -0.04 1.64 1.66 3cgiC1 LEU 49 HB3 -0.02 0.04 0.00 -0.04 1.64 1.62 3cgiC1 LEU 49 HG -0.03 -0.10 -0.36 -0.04 1.64 1.11 3cgiC1 LEU 49 HD13 -0.06 -0.01 -0.13 -0.04 0.93 0.69 3cgiC1 LEU 49 HD23 -0.03 0.05 0.08 -0.04 0.89 0.95 3cgiC1 THR 50 H 0.02 0.44 0.33 -0.55 8.28 8.52 3cgiC1 THR 50 HA 0.03 0.19 0.82 -0.75 4.39 4.67 3cgiC1 THR 50 HB 0.03 -0.24 0.20 -0.04 4.32 4.27 3cgiC1 THR 50 HG23 0.03 0.02 -0.17 -0.04 1.22 1.06 3cgiC1 ILE 51 H 0.04 0.35 0.12 -0.55 8.25 8.22 3cgiC1 ILE 51 HA 0.09 0.29 1.14 -0.75 4.18 4.93 3cgiC1 ILE 51 HB 0.04 0.12 0.10 -0.04 1.89 2.11 3cgiC1 ILE 51 HG12 0.00 0.03 -0.15 -0.04 1.49 1.33 3cgiC1 ILE 51 HG13 0.01 -0.18 -0.63 -0.04 1.21 0.38 3cgiC1 ILE 51 HG23 0.11 0.02 -0.37 -0.04 0.93 0.65 3cgiC1 ILE 51 HD13 -0.03 0.01 -0.16 -0.04 0.88 0.66 3cgiC1 THR 52 H 0.12 0.79 0.36 -0.55 8.28 9.00 3cgiC1 THR 52 HA 0.05 0.02 0.68 -0.75 4.39 4.39 3cgiC1 THR 52 HB 0.01 -0.06 0.01 -0.04 4.32 4.24 3cgiC1 THR 52 HG23 0.00 0.05 0.06 -0.04 1.22 1.29 3cgiC1 PRO 53 HA 0.03 0.08 0.41 -0.51 4.44 4.44 3cgiC1 PRO 53 HB2 0.03 -0.11 0.07 -0.04 2.28 2.22 3cgiC1 PRO 53 HB3 0.01 0.12 0.15 -0.04 2.02 2.25 3cgiC1 PRO 53 HG2 0.08 -0.16 0.03 -0.04 2.03 1.94 3cgiC1 PRO 53 HG3 0.01 0.12 0.08 -0.04 2.03 2.19 3cgiC1 PRO 53 HD2 0.13 0.05 0.36 -0.04 3.68 4.17 3cgiC1 PRO 53 HD3 -0.12 0.31 0.29 -0.04 3.65 4.09 3cgiC1 SER 54 H 0.03 0.18 0.12 -0.55 8.46 8.25 3cgiC1 SER 54 HA 0.03 0.24 0.27 -0.75 4.49 4.29 3cgiC1 SER 54 HB2 0.01 -0.21 -0.57 -0.04 3.95 3.14 3cgiC1 SER 54 HB3 0.04 0.12 -0.33 -0.04 3.93 3.72 3cgiC1 GLU 55 H 0.01 0.10 -0.12 -0.55 8.60 8.05 3cgiC1 GLU 55 HA -0.04 0.06 0.54 -0.75 4.29 4.09 3cgiC1 GLU 55 HB2 0.02 0.03 0.01 -0.04 2.09 2.10 3cgiC1 GLU 55 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 3cgiC1 GLU 55 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 3cgiC1 GLU 55 HG3 -0.05 0.03 0.08 -0.04 2.34 2.36 3cgiC1 ALA 56 H 0.07 0.37 -0.41 -0.55 8.40 7.88 3cgiC1 ALA 56 HA 0.03 0.00 0.47 -0.75 4.34 4.09 3cgiC1 ALA 56 HB3 0.16 0.07 -0.06 -0.04 1.41 1.53 3cgiC1 SER 57 H 0.01 0.48 -0.43 -0.55 8.46 7.97 3cgiC1 SER 57 HA -0.02 0.05 0.40 -0.75 4.49 4.16 3cgiC1 SER 57 HB2 -0.01 -0.04 -0.18 -0.04 3.95 3.68 3cgiC1 SER 57 HB3 0.01 0.07 -0.03 -0.04 3.93 3.94 3cgiC1 ILE 58 H -0.02 0.52 -0.31 -0.55 8.25 7.89 3cgiC1 ILE 58 HA -0.03 0.02 0.37 -0.75 4.18 3.79 3cgiC1 ILE 58 HB -0.02 0.14 0.14 -0.04 1.89 2.11 3cgiC1 ILE 58 HG12 -0.04 -0.04 0.01 -0.04 1.49 1.38 3cgiC1 ILE 58 HG13 -0.05 -0.02 0.09 -0.04 1.21 1.19 3cgiC1 ILE 58 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.79 3cgiC1 ILE 58 HD13 -0.05 -0.00 0.05 -0.04 0.88 0.84 3cgiC1 ILE 59 H -0.03 0.20 -0.18 -0.55 8.25 7.69 3cgiC1 ILE 59 HA -0.04 0.04 0.37 -0.75 4.18 3.80 3cgiC1 ILE 59 HB -0.08 0.14 0.14 -0.04 1.89 2.05 3cgiC1 ILE 59 HG12 -0.02 0.00 -0.01 -0.04 1.49 1.42 3cgiC1 ILE 59 HG13 -0.01 -0.03 0.06 -0.04 1.21 1.18 3cgiC1 ILE 59 HG23 -0.09 0.00 -0.11 -0.04 0.93 0.69 3cgiC1 ILE 59 HD13 0.01 0.01 -0.02 -0.04 0.88 0.85 3cgiC1 ALA 60 H -0.08 0.64 -0.09 -0.55 8.40 8.33 3cgiC1 ALA 60 HA -0.10 0.01 0.39 -0.75 4.34 3.88 3cgiC1 ALA 60 HB3 -0.08 0.02 0.02 -0.04 1.41 1.33 3cgiC1 CYS 61 H -0.05 0.51 -0.34 -0.55 8.50 8.07 3cgiC1 CYS 61 HA -0.05 -0.01 0.36 -0.75 4.58 4.13 3cgiC1 CYS 61 HB2 -0.03 0.14 0.12 -0.04 2.97 3.16 3cgiC1 CYS 61 HB3 -0.03 -0.04 -0.06 -0.04 2.97 2.80 3cgiC1 ASP 62 H -0.04 0.47 -0.17 -0.55 8.40 8.11 3cgiC1 ASP 62 HA -0.02 0.00 0.40 -0.75 4.63 4.26 3cgiC1 ASP 62 HB2 -0.03 0.04 0.13 -0.04 2.71 2.81 3cgiC1 ASP 62 HB3 -0.04 0.10 0.18 -0.04 2.70 2.90 3cgiC1 ILE 63 H -0.06 0.62 -0.06 -0.55 8.25 8.21 3cgiC1 ILE 63 HA -0.05 0.02 0.35 -0.75 4.18 3.75 3cgiC1 ILE 63 HB -0.08 0.07 0.08 -0.04 1.89 1.92 3cgiC1 ILE 63 HG12 -0.07 -0.03 -0.03 -0.04 1.49 1.33 3cgiC1 ILE 63 HG13 -0.07 0.07 0.02 -0.04 1.21 1.19 3cgiC1 ILE 63 HG23 -0.09 0.01 -0.34 -0.04 0.93 0.46 3cgiC1 ILE 63 HD13 -0.12 -0.01 -0.10 -0.04 0.88 0.61 3cgiC1 ALA 64 H -0.06 0.57 -0.23 -0.55 8.40 8.13 3cgiC1 ALA 64 HA -0.06 -0.00 0.36 -0.75 4.34 3.88 3cgiC1 ALA 64 HB3 -0.05 -0.01 -0.01 -0.04 1.41 1.31 3cgiC1 THR 65 H -0.03 0.64 -0.08 -0.55 8.28 8.27 3cgiC1 THR 65 HA -0.01 0.11 0.45 -0.75 4.39 4.19 3cgiC1 THR 65 HB -0.01 -0.03 0.13 -0.04 4.32 4.36 3cgiC1 THR 65 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.17 3cgiC1 LYS 66 H -0.02 0.42 -0.30 -0.55 8.42 7.97 3cgiC1 LYS 66 HA 0.00 0.06 0.61 -0.75 4.32 4.25 3cgiC1 LYS 66 HB2 -0.02 0.11 0.10 -0.04 1.87 2.02 3cgiC1 LYS 66 HB3 -0.00 -0.08 0.06 -0.04 1.79 1.73 3cgiC1 LYS 66 HG2 -0.00 -0.05 0.01 -0.04 1.46 1.38 3cgiC1 LYS 66 HG3 -0.01 0.05 0.01 -0.04 1.46 1.47 3cgiC1 LYS 66 HD2 -0.02 0.00 -0.11 -0.04 1.69 1.53 3cgiC1 LYS 66 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.57 3cgiC1 LYS 66 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3cgiC1 LYS 66 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3cgiC1 SER 67 H -0.00 0.33 -0.35 -0.55 8.46 7.89 3cgiC1 SER 67 HA 0.07 0.03 0.49 -0.75 4.49 4.33 3cgiC1 SER 67 HB2 -0.06 -0.11 0.02 -0.04 3.95 3.75 3cgiC1 SER 67 HB3 -0.08 0.11 0.09 -0.04 3.93 4.02 3cgiC1 GLY 68 H 0.04 0.41 -0.29 -0.55 8.43 8.04 3cgiC1 GLY 68 HA2 0.04 0.05 0.25 -0.51 4.01 3.84 3cgiC1 GLY 68 HA3 0.07 -0.02 0.47 -0.51 4.01 4.02 3cgiC1 ALA 69 H 0.02 0.08 0.07 -0.55 8.40 8.03 3cgiC1 ALA 69 HA 0.01 0.19 0.45 -0.75 4.34 4.24 3cgiC1 ALA 69 HB3 0.01 -0.02 0.18 -0.04 1.41 1.53 3cgiC1 VAL 70 H 0.01 0.68 0.11 -0.55 8.24 8.50 3cgiC1 VAL 70 HA 0.01 0.20 0.93 -0.75 4.13 4.51 3cgiC1 VAL 70 HB 0.01 0.17 -0.15 -0.04 2.12 2.11 3cgiC1 VAL 70 HG13 -0.01 -0.02 -0.26 -0.04 0.97 0.64 3cgiC1 VAL 70 HG23 0.02 -0.05 -0.47 -0.04 0.95 0.41 3cgiC1 GLU 71 H 0.00 0.71 0.35 -0.55 8.60 9.12 3cgiC1 GLU 71 HA -0.00 0.19 0.90 -0.75 4.29 4.62 3cgiC1 GLU 71 HB2 0.01 -0.03 -0.03 -0.04 2.09 2.01 3cgiC1 GLU 71 HB3 0.01 0.07 -0.02 -0.04 1.99 2.00 3cgiC1 GLU 71 HG2 0.01 -0.02 -0.35 -0.04 2.34 1.93 3cgiC1 GLU 71 HG3 0.02 -0.02 -0.11 -0.04 2.34 2.19 3cgiC1 ILE 72 H -0.01 0.18 0.11 -0.55 8.25 7.98 3cgiC1 ILE 72 HA -0.05 0.09 0.70 -0.75 4.18 4.17 3cgiC1 ILE 72 HB -0.01 0.01 0.13 -0.04 1.89 1.98 3cgiC1 ILE 72 HG12 -0.03 -0.00 -0.04 -0.04 1.49 1.37 3cgiC1 ILE 72 HG13 -0.02 -0.01 -0.03 -0.04 1.21 1.11 3cgiC1 ILE 72 HG23 -0.01 0.02 -0.34 -0.04 0.93 0.55 3cgiC1 ILE 72 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.79 3cgiC1 GLY 73 H -0.11 0.54 0.38 -0.55 8.43 8.70 3cgiC1 GLY 73 HA2 -0.03 0.03 0.55 -0.51 4.01 4.05 3cgiC1 GLY 73 HA3 -0.12 0.00 0.26 -0.51 4.01 3.64 3cgiC1 PHE 74 H -0.35 0.31 0.27 -0.55 8.34 8.01 3cgiC1 PHE 74 HA -0.02 0.12 0.23 -0.75 4.62 4.19 3cgiC1 PHE 74 HB2 -0.01 -0.01 0.09 -0.04 3.15 3.17 3cgiC1 PHE 74 HB3 -0.04 0.23 -0.00 -0.04 3.06 3.21 3cgiC1 PHE 74 HD2 -0.04 0.06 -0.41 -0.04 7.28 6.85 3cgiC1 PHE 74 HE2 -0.03 -0.03 -0.13 -0.04 7.38 7.16 3cgiC1 PHE 74 HZ -0.02 -0.02 -0.09 -0.04 7.32 7.15 3cgiC1 LEU 75 H 0.19 0.28 0.16 -0.55 8.37 8.46 3cgiC1 LEU 75 HA 0.06 0.23 0.89 -0.75 4.35 4.78 3cgiC1 LEU 75 HB2 0.01 0.04 -0.04 -0.04 1.64 1.61 3cgiC1 LEU 75 HB3 0.04 -0.00 0.09 -0.04 1.64 1.73 3cgiC1 LEU 75 HG -0.01 -0.12 -0.28 -0.04 1.64 1.19 3cgiC1 LEU 75 HD13 -0.02 0.03 -0.30 -0.04 0.93 0.60 3cgiC1 LEU 75 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.76 3cgiC1 ASP 76 H 0.12 0.78 0.20 -0.55 8.40 8.95 3cgiC1 ASP 76 HA 0.09 0.19 0.90 -0.75 4.63 5.06 3cgiC1 ASP 76 HB2 0.19 0.15 -0.01 -0.04 2.71 3.00 3cgiC1 ASP 76 HB3 0.15 -0.19 0.32 -0.04 2.70 2.94 3cgiC1 ARG 77 H -0.23 0.28 0.02 -0.55 8.46 7.98 3cgiC1 ARG 77 HA -0.12 0.24 0.39 -0.75 4.34 4.11 3cgiC1 ARG 77 HB2 -0.23 0.00 0.09 -0.04 1.90 1.73 3cgiC1 ARG 77 HB3 -0.19 0.02 0.05 -0.04 1.80 1.63 3cgiC1 ARG 77 HG2 -0.63 0.00 0.03 -0.04 1.67 1.03 3cgiC1 ARG 77 HG3 -1.19 0.03 -0.22 -0.04 1.67 0.25 3cgiC1 ARG 77 HD2 -0.24 -0.01 -0.01 -0.04 3.22 2.93 3cgiC1 ARG 77 HD3 -0.20 0.02 0.00 -0.04 3.22 3.00 3cgiC1 PHE 78 H -0.09 -0.03 -0.43 -0.55 8.34 7.24 3cgiC1 PHE 78 HA 0.01 0.19 0.73 -0.75 4.62 4.80 3cgiC1 PHE 78 HB2 0.00 -0.02 0.04 -0.04 3.15 3.14 3cgiC1 PHE 78 HB3 0.00 0.07 0.05 -0.04 3.06 3.13 3cgiC1 PHE 78 HD2 0.00 0.02 0.02 -0.04 7.28 7.27 3cgiC1 PHE 78 HE2 -0.00 0.04 0.00 -0.04 7.38 7.38 3cgiC1 PHE 78 HZ 0.00 0.04 -0.01 -0.04 7.32 7.31 3cgiC1 THR 79 H 0.13 -0.01 0.01 -0.55 8.28 7.86 3cgiC1 THR 79 HA 0.08 0.24 0.88 -0.75 4.39 4.83 3cgiC1 THR 79 HB 0.06 0.05 0.10 -0.04 4.32 4.49 3cgiC1 THR 79 HG23 0.08 0.00 -0.05 -0.04 1.22 1.22 3cgiC1 GLY 80 H 0.05 0.42 0.24 -0.55 8.43 8.59 3cgiC1 GLY 80 HA2 0.03 0.15 0.48 -0.51 4.01 4.15 3cgiC1 GLY 80 HA3 0.04 0.38 0.84 -0.51 4.01 4.76 3cgiC1 ALA 81 H 0.09 -0.04 0.11 -0.55 8.40 8.02 3cgiC1 ALA 81 HA 0.05 0.36 0.81 -0.75 4.34 4.81 3cgiC1 ALA 81 HB3 0.19 -0.01 0.05 -0.04 1.41 1.60 3cgiC1 VAL 82 H -0.03 0.49 0.36 -0.55 8.24 8.50 3cgiC1 VAL 82 HA -0.15 0.28 0.89 -0.75 4.13 4.39 3cgiC1 VAL 82 HB -0.07 -0.07 0.09 -0.04 2.12 2.03 3cgiC1 VAL 82 HG13 -0.10 0.00 -0.19 -0.04 0.97 0.64 3cgiC1 VAL 82 HG23 -0.03 0.01 -0.17 -0.04 0.95 0.72 3cgiC1 VAL 83 H -0.66 0.54 0.30 -0.55 8.24 7.87 3cgiC1 VAL 83 HA -0.25 0.43 1.11 -0.75 4.13 4.66 3cgiC1 VAL 83 HB -1.12 -0.09 0.18 -0.04 2.12 1.06 3cgiC1 VAL 83 HG13 -0.19 -0.00 -0.09 -0.04 0.97 0.65 3cgiC1 VAL 83 HG23 -0.42 -0.01 -0.05 -0.04 0.95 0.43 3cgiC1 LEU 84 H -0.11 0.56 0.34 -0.55 8.37 8.61 3cgiC1 LEU 84 HA -0.08 0.21 0.97 -0.75 4.35 4.70 3cgiC1 LEU 84 HB2 -0.04 -0.13 0.06 -0.04 1.64 1.49 3cgiC1 LEU 84 HB3 -0.04 0.08 0.01 -0.04 1.64 1.65 3cgiC1 LEU 84 HG -0.08 -0.04 -0.21 -0.04 1.64 1.27 3cgiC1 LEU 84 HD13 -0.05 -0.00 -0.17 -0.04 0.93 0.67 3cgiC1 LEU 84 HD23 -0.06 0.02 -0.17 -0.04 0.89 0.64 3cgiC1 THR 85 H -0.02 0.66 0.35 -0.55 8.28 8.72 3cgiC1 THR 85 HA 0.04 0.34 0.92 -0.75 4.39 4.93 3cgiC1 THR 85 HB 0.11 0.04 0.06 -0.04 4.32 4.49 3cgiC1 THR 85 HG23 0.04 0.01 -0.19 -0.04 1.22 1.03 3cgiC1 GLY 86 H 0.04 0.46 0.21 -0.55 8.43 8.60 3cgiC1 GLY 86 HA2 0.02 0.04 0.36 -0.51 4.01 3.92 3cgiC1 GLY 86 HA3 0.02 0.19 0.69 -0.51 4.01 4.40 3cgiC1 ASP 87 H 0.01 0.22 0.20 -0.55 8.40 8.28 3cgiC1 ASP 87 HA -0.00 0.10 0.61 -0.75 4.63 4.58 3cgiC1 ASP 87 HB2 -0.00 0.12 0.19 -0.04 2.71 2.98 3cgiC1 ASP 87 HB3 0.00 0.05 0.20 -0.04 2.70 2.91 3cgiC1 VAL 88 H -0.00 0.20 0.23 -0.55 8.24 8.12 3cgiC1 VAL 88 HA 0.00 0.12 0.35 -0.75 4.13 3.85 3cgiC1 VAL 88 HB -0.00 0.11 0.23 -0.04 2.12 2.41 3cgiC1 VAL 88 HG13 -0.00 0.01 0.07 -0.04 0.97 1.01 3cgiC1 VAL 88 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.90 3cgiC1 SER 89 H 0.00 0.09 -0.15 -0.55 8.46 7.85 3cgiC1 SER 89 HA 0.01 0.11 0.39 -0.75 4.49 4.26 3cgiC1 SER 89 HB2 -0.01 -0.01 0.01 -0.04 3.95 3.90 3cgiC1 SER 89 HB3 -0.01 0.08 -0.00 -0.04 3.93 3.95 3cgiC1 ALA 90 H 0.01 0.03 -0.31 -0.55 8.40 7.58 3cgiC1 ALA 90 HA 0.06 0.10 0.38 -0.75 4.34 4.13 3cgiC1 ALA 90 HB3 0.02 0.04 -0.05 -0.04 1.41 1.38 3cgiC1 VAL 91 H 0.02 0.56 -0.30 -0.55 8.24 7.97 3cgiC1 VAL 91 HA 0.01 0.05 0.18 -0.75 4.13 3.62 3cgiC1 VAL 91 HB 0.00 0.06 -0.14 -0.04 2.12 2.00 3cgiC1 VAL 91 HG13 -0.01 -0.01 -0.45 -0.04 0.97 0.45 3cgiC1 VAL 91 HG23 0.01 0.05 -0.49 -0.04 0.95 0.48 3cgiC1 GLU 92 H 0.02 0.47 -0.26 -0.55 8.60 8.29 3cgiC1 GLU 92 HA -0.00 0.00 0.30 -0.75 4.29 3.83 3cgiC1 GLU 92 HB2 0.00 0.03 0.07 -0.04 2.09 2.15 3cgiC1 GLU 92 HB3 0.04 0.08 0.08 -0.04 1.99 2.15 3cgiC1 GLU 92 HG2 0.03 0.01 -0.21 -0.04 2.34 2.13 3cgiC1 GLU 92 HG3 -0.00 -0.03 -0.02 -0.04 2.34 2.25 3cgiC1 TYR 93 H 0.14 0.48 -0.30 -0.55 8.29 8.07 3cgiC1 TYR 93 HA -0.02 0.01 0.45 -0.75 4.56 4.25 3cgiC1 TYR 93 HB2 -0.01 0.01 0.09 -0.04 3.06 3.11 3cgiC1 TYR 93 HB3 -0.01 0.10 0.08 -0.04 2.98 3.11 3cgiC1 TYR 93 HD2 -0.01 0.02 -0.05 -0.04 7.15 7.07 3cgiC1 TYR 93 HE2 -0.01 0.08 0.02 -0.04 6.85 6.90 3cgiC1 ALA 94 H 0.05 0.54 -0.22 -0.55 8.40 8.22 3cgiC1 ALA 94 HA -0.14 0.06 0.40 -0.75 4.34 3.90 3cgiC1 ALA 94 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 3cgiC1 LEU 95 H -0.04 0.54 -0.23 -0.55 8.37 8.09 3cgiC1 LEU 95 HA -0.06 0.01 0.36 -0.75 4.35 3.90 3cgiC1 LEU 95 HB2 -0.03 0.13 0.04 -0.04 1.64 1.73 3cgiC1 LEU 95 HB3 -0.03 -0.04 -0.07 -0.04 1.64 1.46 3cgiC1 LEU 95 HG -0.03 0.16 -0.07 -0.04 1.64 1.66 3cgiC1 LEU 95 HD13 -0.03 -0.01 -0.29 -0.04 0.93 0.56 3cgiC1 LEU 95 HD23 -0.03 -0.05 -0.19 -0.04 0.89 0.59 3cgiC1 LYS 96 H -0.09 0.46 -0.25 -0.55 8.42 7.98 3cgiC1 LYS 96 HA -0.06 0.00 0.43 -0.75 4.32 3.93 3cgiC1 LYS 96 HB2 -0.14 0.18 0.17 -0.04 1.87 2.04 3cgiC1 LYS 96 HB3 -0.07 -0.05 0.02 -0.04 1.79 1.64 3cgiC1 LYS 96 HG2 -0.02 -0.07 0.04 -0.04 1.46 1.37 3cgiC1 LYS 96 HG3 -0.02 0.17 0.08 -0.04 1.46 1.65 3cgiC1 LYS 96 HD2 0.08 0.00 -0.07 -0.04 1.69 1.65 3cgiC1 LYS 96 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 3cgiC1 LYS 96 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3cgiC1 LYS 96 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 3cgiC1 GLN 97 H -0.27 0.49 -0.24 -0.55 8.47 7.91 3cgiC1 GLN 97 HA -0.19 0.02 0.49 -0.75 4.36 3.93 3cgiC1 GLN 97 HB2 -0.26 0.12 0.08 -0.04 2.15 2.05 3cgiC1 GLN 97 HB3 -0.19 -0.03 -0.04 -0.04 2.02 1.71 3cgiC1 GLN 97 HG2 -1.02 0.19 0.02 -0.04 2.40 1.54 3cgiC1 GLN 97 HG3 -0.51 0.02 -0.01 -0.04 2.39 1.84 3cgiC1 GLN 97 HE21 -0.08 -0.03 -0.01 -0.04 6.97 6.81 3cgiC1 GLN 97 HE22 -0.12 0.03 -0.01 -0.04 7.69 7.55 3cgiC1 VAL 98 H -0.13 0.52 -0.19 -0.55 8.24 7.89 3cgiC1 VAL 98 HA -0.12 0.00 0.40 -0.75 4.13 3.66 3cgiC1 VAL 98 HB -0.08 0.13 0.17 -0.04 2.12 2.29 3cgiC1 VAL 98 HG13 -0.10 -0.03 -0.13 -0.04 0.97 0.66 3cgiC1 VAL 98 HG23 -0.09 0.08 0.01 -0.04 0.95 0.92 3cgiC1 THR 99 H -0.08 0.55 -0.11 -0.55 8.28 8.09 3cgiC1 THR 99 HA -0.06 -0.00 0.33 -0.75 4.39 3.90 3cgiC1 THR 99 HB -0.02 0.01 -0.02 -0.04 4.32 4.26 3cgiC1 THR 99 HG23 -0.02 0.03 -0.02 -0.04 1.22 1.17 3cgiC1 ARG 100 H -0.07 0.60 -0.17 -0.55 8.46 8.26 3cgiC1 ARG 100 HA -0.03 0.01 0.45 -0.75 4.34 4.01 3cgiC1 ARG 100 HB2 -0.06 0.04 0.14 -0.04 1.90 1.98 3cgiC1 ARG 100 HB3 -0.09 0.04 0.23 -0.04 1.80 1.94 3cgiC1 ARG 100 HG2 -0.04 -0.03 -0.23 -0.04 1.67 1.33 3cgiC1 ARG 100 HG3 -0.03 -0.04 0.00 -0.04 1.67 1.57 3cgiC1 ARG 100 HD2 -0.05 -0.02 -0.03 -0.04 3.22 3.08 3cgiC1 ARG 100 HD3 -0.08 0.03 -0.00 -0.04 3.22 3.13 3cgiC1 THR 101 H -0.09 0.71 -0.14 -0.55 8.28 8.21 3cgiC1 THR 101 HA -0.05 0.00 0.38 -0.75 4.39 3.97 3cgiC1 THR 101 HB -0.10 0.06 0.12 -0.04 4.32 4.36 3cgiC1 THR 101 HG23 -0.06 -0.02 -0.10 -0.04 1.22 1.00 3cgiC1 LEU 102 H -0.15 0.67 -0.04 -0.55 8.37 8.31 3cgiC1 LEU 102 HA -0.26 0.00 0.34 -0.75 4.35 3.68 3cgiC1 LEU 102 HB2 -0.28 0.09 0.04 -0.04 1.64 1.45 3cgiC1 LEU 102 HB3 -1.01 -0.05 -0.07 -0.04 1.64 0.48 3cgiC1 LEU 102 HG -0.27 0.13 0.05 -0.04 1.64 1.50 3cgiC1 LEU 102 HD13 -0.41 -0.03 -0.11 -0.04 0.93 0.34 3cgiC1 LEU 102 HD23 -0.53 -0.03 -0.09 -0.04 0.89 0.21 3cgiC1 GLY 103 H -0.04 0.51 -0.29 -0.55 8.43 8.06 3cgiC1 GLY 103 HA2 0.10 0.27 0.37 -0.51 4.01 4.24 3cgiC1 GLY 103 HA3 0.03 0.09 0.31 -0.51 4.01 3.92 3cgiC1 GLU 104 H -0.00 0.56 -0.01 -0.55 8.60 8.60 3cgiC1 GLU 104 HA 0.02 0.07 0.47 -0.75 4.29 4.10 3cgiC1 GLU 104 HB2 -0.01 0.08 0.17 -0.04 2.09 2.30 3cgiC1 GLU 104 HB3 0.00 -0.06 0.03 -0.04 1.99 1.91 3cgiC1 GLU 104 HG2 0.00 -0.04 0.02 -0.04 2.34 2.28 3cgiC1 GLU 104 HG3 -0.00 0.08 0.14 -0.04 2.34 2.52 3cgiC1 MET 105 H -0.00 0.49 0.05 -0.55 8.47 8.46 3cgiC1 MET 105 HA 0.01 0.13 0.67 -0.75 4.52 4.58 3cgiC1 MET 105 HB2 -0.02 0.19 0.14 -0.04 2.15 2.42 3cgiC1 MET 105 HB3 -0.00 -0.06 0.06 -0.04 2.03 2.00 3cgiC1 MET 105 HG2 -0.01 -0.04 -0.01 -0.04 2.63 2.54 3cgiC1 MET 105 HG3 -0.01 -0.04 0.02 -0.04 2.56 2.49 3cgiC1 MET 105 HE3 0.00 -0.01 0.02 -0.04 2.10 2.07 3cgiC1 MET 106 H 0.05 0.28 -0.17 -0.55 8.47 8.09 3cgiC1 MET 106 HA 0.09 0.19 0.94 -0.75 4.52 4.99 3cgiC1 MET 106 HB2 0.09 0.05 0.11 -0.04 2.15 2.36 3cgiC1 MET 106 HB3 0.31 -0.06 0.15 -0.04 2.03 2.39 3cgiC1 MET 106 HG2 0.05 0.07 -0.13 -0.04 2.63 2.57 3cgiC1 MET 106 HG3 -0.00 -0.02 -0.29 -0.04 2.56 2.21 3cgiC1 MET 106 HE3 0.17 -0.00 -0.01 -0.04 2.10 2.22 3cgiC1 GLN 107 H 0.10 0.16 -0.27 -0.55 8.47 7.91 3cgiC1 GLN 107 HA 0.07 0.20 0.34 -0.75 4.36 4.22 3cgiC1 GLN 107 HB2 0.04 0.11 -0.18 -0.04 2.15 2.08 3cgiC1 GLN 107 HB3 0.02 -0.07 0.14 -0.04 2.02 2.07 3cgiC1 GLN 107 HG2 0.03 -0.00 -0.03 -0.04 2.40 2.36 3cgiC1 GLN 107 HG3 0.05 0.01 -0.29 -0.04 2.39 2.12 3cgiC1 GLN 107 HE21 0.02 -0.07 -0.05 -0.04 6.97 6.83 3cgiC1 GLN 107 HE22 0.03 0.10 -0.14 -0.04 7.69 7.64 3cgiC1 PHE 108 H 0.40 0.42 -0.23 -0.55 8.34 8.38 3cgiC1 PHE 108 HA -0.00 0.12 0.59 -0.75 4.62 4.57 3cgiC1 PHE 108 HB2 -0.01 -0.09 -0.48 -0.04 3.15 2.53 3cgiC1 PHE 108 HB3 -0.00 0.03 -0.34 -0.04 3.06 2.71 3cgiC1 PHE 108 HD2 -0.01 0.03 -0.31 -0.04 7.28 6.96 3cgiC1 PHE 108 HE2 -0.01 0.03 -0.06 -0.04 7.38 7.30 3cgiC1 PHE 108 HZ -0.01 -0.09 -0.01 -0.04 7.32 7.17 3cgiC1 THR 109 H 0.02 0.52 0.34 -0.55 8.28 8.62 3cgiC1 THR 109 HA 0.05 0.08 0.68 -0.75 4.39 4.44 3cgiC1 THR 109 HB 0.02 -0.04 0.21 -0.04 4.32 4.47 3cgiC1 THR 109 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.12 3cgiC1 THR 110 H 0.04 0.22 0.19 -0.55 8.28 8.19 3cgiC1 THR 110 HA 0.06 0.17 1.00 -0.75 4.39 4.86 3cgiC1 THR 110 HB 0.02 0.03 0.05 -0.04 4.32 4.38 3cgiC1 THR 110 HG23 0.06 0.06 -0.28 -0.04 1.22 1.01 3cgiC1 CYS 111 H 0.03 0.21 0.11 -0.55 8.50 8.30 3cgiC1 CYS 111 HA 0.02 0.08 0.72 -0.75 4.58 4.65 3cgiC1 CYS 111 HB2 0.03 -0.03 0.11 -0.04 2.97 3.04 3cgiC1 CYS 111 HB3 0.03 0.08 0.06 -0.04 2.97 3.09 3cgiC1 SER 112 H 0.02 0.08 0.13 -0.55 8.46 8.14 3cgiC1 SER 112 HA 0.01 0.10 0.64 -0.75 4.49 4.48 3cgiC1 SER 112 HB2 0.02 -0.02 0.02 -0.04 3.95 3.93 3cgiC1 SER 112 HB3 0.01 0.04 0.10 -0.04 3.93 4.04 3cgiC1 ILE 113 H 0.00 0.09 0.14 -0.55 8.25 7.93 3cgiC1 ILE 113 HA 0.01 0.27 0.72 -0.75 4.18 4.42 3cgiC1 ILE 113 HB -0.01 -0.06 0.10 -0.04 1.89 1.88 3cgiC1 ILE 113 HG12 -0.01 -0.03 0.06 -0.04 1.49 1.47 3cgiC1 ILE 113 HG13 -0.02 -0.01 -0.04 -0.04 1.21 1.10 3cgiC1 ILE 113 HG23 -0.03 0.02 -0.05 -0.04 0.93 0.82 3cgiC1 ILE 113 HD13 -0.02 0.01 -0.21 -0.04 0.88 0.62 3cgiC1 THR 114 H 0.04 0.53 0.40 -0.55 8.28 8.69 3cgiC1 THR 114 HA 0.02 0.16 0.87 -0.75 4.39 4.69 3cgiC1 THR 114 HB 0.21 -0.02 0.11 -0.04 4.32 4.58 3cgiC1 THR 114 HG23 0.07 0.04 -0.14 -0.04 1.22 1.15 3cgiC1 ARG 115 H -0.03 0.25 0.23 -0.55 8.46 8.35 3cgiC1 ARG 115 HA -0.45 0.24 1.08 -0.75 4.34 4.46 3cgiC1 ARG 115 HB2 -0.05 -0.02 -0.03 -0.04 1.90 1.75 3cgiC1 ARG 115 HB3 -0.09 -0.05 -0.03 -0.04 1.80 1.59 3cgiC1 ARG 115 HG2 -0.09 0.02 -0.15 -0.04 1.67 1.41 3cgiC1 ARG 115 HG3 -0.07 -0.05 -0.68 -0.04 1.67 0.83 3cgiC1 ARG 115 HD2 -0.02 -0.01 -0.09 -0.04 3.22 3.07 3cgiC1 ARG 115 HD3 -0.03 -0.03 -0.09 -0.04 3.22 3.03 3cgiC1 THR 116 H -0.15 0.61 0.22 -0.55 8.28 8.41 3cgiC1 THR 116 HA 0.03 0.11 0.73 -0.75 4.39 4.51 3cgiC1 THR 116 HB 0.09 -0.01 0.29 -0.04 4.32 4.66 3cgiC1 THR 116 HG23 0.07 -0.00 -0.02 -0.04 1.22 1.23 3cgiC1 LEU 117 H 0.01 0.21 0.06 -0.55 8.37 8.11 3cgiC1 LEU 117 HA 0.00 0.08 0.79 -0.75 4.35 4.47 3cgiC1 LEU 117 HB2 0.01 0.03 0.03 -0.04 1.64 1.68 3cgiC1 LEU 117 HB3 0.01 0.03 0.11 -0.04 1.64 1.75 3cgiC1 LEU 117 HG -0.01 -0.03 -0.08 -0.04 1.64 1.48 3cgiC1 LEU 117 HD13 0.00 0.02 -0.03 -0.04 0.93 0.88 3cgiC1 LEU 117 HD23 -0.02 0.00 -0.14 -0.04 0.89 0.69 3cgiC1 GLU 118 H 0.04 -0.02 -0.17 -0.55 8.60 7.90 3cgiC1 GLU 118 HA 0.06 0.01 0.25 -0.75 4.29 3.86 3cgiC1 GLU 118 HB2 0.06 0.05 -0.07 -0.04 2.09 2.08 3cgiC1 GLU 118 HB3 0.09 0.06 0.08 -0.04 1.99 2.18 3cgiC1 GLU 118 HG2 0.05 -0.14 0.08 -0.04 2.34 2.29 3cgiC1 GLU 118 HG3 0.06 0.06 0.03 -0.04 2.34 2.46 3cgiC1 HIS 119 H 0.09 0.05 0.16 -0.55 8.41 8.17 3cgiC1 HIS 119 HA -0.08 0.12 0.58 -0.75 4.63 4.50 3cgiC1 HIS 119 HB2 -0.09 0.03 0.09 -0.04 3.26 3.25 3cgiC1 HIS 119 HB3 -0.33 -0.05 0.06 -0.04 3.20 2.84 3cgiC1 HIS 119 HD2 -0.06 0.02 0.03 -0.04 6.97 6.92 3cgiC1 HIS 119 HE1 0.00 -0.08 -0.06 -0.04 7.75 7.57 3cgiC1 HIS 120 H -0.61 0.18 0.09 -0.55 8.41 7.52 3cgiC1 HIS 120 HA -0.21 0.09 0.76 -0.75 4.63 4.52 3cgiC1 HIS 120 HB2 -0.17 0.32 0.00 -0.04 3.26 3.37 3cgiC1 HIS 120 HB3 -0.28 -0.04 0.06 -0.04 3.20 2.89 3cgiC1 HIS 120 HD2 -0.06 -0.02 -0.16 -0.04 6.97 6.68 3cgiC1 HIS 120 HE1 0.01 0.00 0.03 -0.04 7.75 7.75 3cgiC1 HIS 121 H -0.27 0.18 0.09 -0.55 8.41 7.86 3cgiC1 HIS 121 HA 0.08 0.02 0.31 -0.75 4.63 4.28 3cgiC1 HIS 121 HB2 -0.08 0.02 0.09 -0.04 3.26 3.26 3cgiC1 HIS 121 HB3 0.01 -0.01 0.00 -0.04 3.20 3.16 3cgiC1 HIS 121 HD2 -0.01 0.03 0.05 -0.04 6.97 7.00 3cgiC1 HIS 121 HE1 0.08 0.00 -0.03 -0.04 7.75 7.76 3cgiC1 HIS 122 H 0.22 0.08 0.08 -0.55 8.41 8.23 3cgiC1 HIS 122 HA 0.03 0.18 0.57 -0.75 4.63 4.66 3cgiC1 HIS 122 HB2 0.06 0.04 -0.07 -0.04 3.26 3.26 3cgiC1 HIS 122 HB3 0.07 0.05 -0.04 -0.04 3.20 3.24 3cgiC1 HIS 122 HD2 0.07 0.00 0.03 -0.04 6.97 7.03 3cgiC1 HIS 122 HE1 0.03 0.01 0.02 -0.04 7.75 7.76