============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 3 0.900 39.281 -10.955 21.316 -99.200 -91.000 TRP 16 1.040 23.049 -4.503 7.345 -99.200 -91.000 TRP6 16 1.020 22.268 -5.893 5.604 -99.200 -91.000 TYR 18 0.840 25.961 2.204 -0.627 -99.200 -91.000 TYR 25 0.840 9.873 1.547 -3.028 -99.200 -91.000 TYR 32 0.840 16.635 7.761 6.489 -99.200 -91.000 TYR 34 0.840 17.706 9.806 -4.778 -99.200 -91.000 PHE 40 1.000 26.809 6.144 4.199 -99.200 -91.000 TYR 49 0.840 20.176 4.826 -4.858 -99.200 -91.000 PHE 52 1.000 17.078 0.015 -9.651 -99.200 -91.000 PHE 53 1.000 14.732 4.748 -5.101 -99.200 -91.000 TYR 55 0.840 8.820 8.303 -9.916 -99.200 -91.000 HIS 68 0.900 -1.507 -0.628 -4.040 -99.200 -91.000 HIS 75 0.900 25.159 -9.200 7.680 -99.200 -91.000 TYR 90 0.840 21.532 -8.083 -0.484 -99.200 -91.000 TRP 106 1.040 19.282 -10.245 -4.299 -99.200 -91.000 TRP6 106 1.020 19.396 -9.047 -6.345 -99.200 -91.000 TYR 112 0.840 35.750 -0.078 2.942 -99.200 -91.000 TYR 135 0.840 25.927 -1.848 -4.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cc3A1 GLY 88 HA2 -0.12 -0.01 0.21 -0.51 4.01 3.58 2cc3A1 GLY 88 HA3 -0.17 -0.05 0.11 -0.51 4.01 3.38 2cc3A1 PRO 89 HA -0.17 0.04 0.65 -0.51 4.44 4.45 2cc3A1 PRO 89 HB2 -0.07 -0.00 0.03 -0.04 2.28 2.20 2cc3A1 PRO 89 HB3 -0.05 0.02 0.08 -0.04 2.02 2.03 2cc3A1 PRO 89 HG2 -0.06 0.01 0.08 -0.04 2.03 2.02 2cc3A1 PRO 89 HG3 -0.06 0.04 0.06 -0.04 2.03 2.03 2cc3A1 PRO 89 HD2 -0.10 0.07 0.17 -0.04 3.68 3.77 2cc3A1 PRO 89 HD3 -0.09 0.14 0.15 -0.04 3.65 3.82 2cc3A1 HIS 90 H -0.02 0.14 0.20 -0.55 8.41 8.18 2cc3A1 HIS 90 HA 0.00 0.17 0.74 -0.75 4.63 4.78 2cc3A1 HIS 90 HB2 0.00 -0.06 0.00 -0.04 3.26 3.17 2cc3A1 HIS 90 HB3 0.00 -0.02 0.00 -0.04 3.20 3.14 2cc3A1 HIS 90 HD2 0.00 -0.09 0.11 -0.04 6.97 6.95 2cc3A1 HIS 90 HE1 0.00 -0.05 -0.02 -0.04 7.75 7.64 2cc3A1 MET 91 H 0.07 0.28 0.17 -0.55 8.47 8.45 2cc3A1 MET 91 HA 0.06 0.09 0.38 -0.75 4.52 4.29 2cc3A1 MET 91 HB2 0.03 -0.08 0.10 -0.04 2.15 2.15 2cc3A1 MET 91 HB3 0.03 0.11 -0.04 -0.04 2.03 2.09 2cc3A1 MET 91 HG2 0.02 0.00 -0.03 -0.04 2.63 2.58 2cc3A1 MET 91 HG3 0.02 0.06 -0.20 -0.04 2.56 2.39 2cc3A1 MET 91 HE3 -0.01 0.02 -0.10 -0.04 2.10 1.97 2cc3A1 THR 92 H 0.03 0.13 0.11 -0.55 8.28 8.00 2cc3A1 THR 92 HA 0.02 0.16 0.63 -0.75 4.39 4.45 2cc3A1 THR 92 HB 0.02 -0.00 0.16 -0.04 4.32 4.45 2cc3A1 THR 92 HG23 0.02 0.05 0.07 -0.04 1.22 1.33 2cc3A1 GLN 93 H 0.02 0.21 0.19 -0.55 8.47 8.34 2cc3A1 GLN 93 HA 0.01 0.16 0.54 -0.75 4.36 4.32 2cc3A1 GLN 93 HB2 0.01 0.07 0.15 -0.04 2.15 2.34 2cc3A1 GLN 93 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 2cc3A1 GLN 93 HG2 0.01 -0.03 -0.03 -0.04 2.40 2.32 2cc3A1 GLN 93 HG3 0.01 0.02 0.08 -0.04 2.39 2.46 2cc3A1 GLN 93 HE21 0.01 0.04 -0.02 -0.04 6.97 6.96 2cc3A1 GLN 93 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 2cc3A1 GLU 94 H 0.02 0.08 -0.12 -0.55 8.60 8.03 2cc3A1 GLU 94 HA 0.02 0.14 0.39 -0.75 4.29 4.08 2cc3A1 GLU 94 HB2 0.02 0.09 0.08 -0.04 2.09 2.23 2cc3A1 GLU 94 HB3 0.02 -0.08 0.09 -0.04 1.99 1.99 2cc3A1 GLU 94 HG2 0.04 0.04 -0.04 -0.04 2.34 2.33 2cc3A1 GLU 94 HG3 0.04 -0.01 -0.34 -0.04 2.34 1.99 2cc3A1 GLU 95 H 0.02 0.03 -0.24 -0.55 8.60 7.87 2cc3A1 GLU 95 HA 0.03 0.06 0.50 -0.75 4.29 4.12 2cc3A1 GLU 95 HB2 0.04 0.03 0.09 -0.04 2.09 2.21 2cc3A1 GLU 95 HB3 0.03 -0.11 0.13 -0.04 1.99 2.00 2cc3A1 GLU 95 HG2 0.02 0.08 -0.18 -0.04 2.34 2.23 2cc3A1 GLU 95 HG3 0.03 0.02 -0.01 -0.04 2.34 2.34 2cc3A1 ALA 96 H 0.01 0.39 -0.30 -0.55 8.40 7.96 2cc3A1 ALA 96 HA 0.00 0.04 0.43 -0.75 4.34 4.05 2cc3A1 ALA 96 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 2cc3A1 VAL 97 H 0.01 0.72 -0.03 -0.55 8.24 8.39 2cc3A1 VAL 97 HA 0.01 0.03 0.47 -0.75 4.13 3.89 2cc3A1 VAL 97 HB 0.01 0.08 0.13 -0.04 2.12 2.30 2cc3A1 VAL 97 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 2cc3A1 VAL 97 HG23 0.01 0.07 0.02 -0.04 0.95 1.01 2cc3A1 VAL 98 H -0.01 0.55 -0.15 -0.55 8.24 8.08 2cc3A1 VAL 98 HA -0.13 0.02 0.43 -0.75 4.13 3.70 2cc3A1 VAL 98 HB -0.04 0.11 0.15 -0.04 2.12 2.30 2cc3A1 VAL 98 HG13 -0.33 -0.02 -0.17 -0.04 0.97 0.41 2cc3A1 VAL 98 HG23 -0.02 0.08 0.01 -0.04 0.95 0.98 2cc3A1 ASN 99 H -0.02 0.50 -0.19 -0.55 8.53 8.27 2cc3A1 ASN 99 HA 0.01 -0.01 0.18 -0.75 4.76 4.18 2cc3A1 ASN 99 HB2 -0.01 0.11 0.12 -0.04 2.88 3.06 2cc3A1 ASN 99 HB3 -0.01 -0.04 -0.02 -0.04 2.79 2.68 2cc3A1 ASN 99 HD21 0.02 -0.05 -0.04 -0.04 7.03 6.92 2cc3A1 ASN 99 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.66 2cc3A1 ALA 100 H 0.01 0.55 -0.11 -0.55 8.40 8.30 2cc3A1 ALA 100 HA 0.08 0.01 0.57 -0.75 4.34 4.25 2cc3A1 ALA 100 HB3 0.03 0.02 0.08 -0.04 1.41 1.49 2cc3A1 SER 101 H 0.00 0.61 -0.13 -0.55 8.46 8.39 2cc3A1 SER 101 HA -0.00 0.07 0.41 -0.75 4.49 4.22 2cc3A1 SER 101 HB2 0.02 0.03 0.07 -0.04 3.95 4.03 2cc3A1 SER 101 HB3 0.24 0.00 0.08 -0.04 3.93 4.21 2cc3A1 LEU 102 H -0.04 0.61 -0.10 -0.55 8.37 8.29 2cc3A1 LEU 102 HA -0.10 0.06 0.40 -0.75 4.35 3.96 2cc3A1 LEU 102 HB2 -0.00 0.06 0.04 -0.04 1.64 1.69 2cc3A1 LEU 102 HB3 0.03 -0.04 -0.05 -0.04 1.64 1.54 2cc3A1 LEU 102 HG -0.26 0.07 -0.02 -0.04 1.64 1.39 2cc3A1 LEU 102 HD13 -0.40 -0.03 -0.16 -0.04 0.93 0.30 2cc3A1 LEU 102 HD23 -0.17 -0.00 -0.13 -0.04 0.89 0.54 2cc3A1 TRP 103 H 0.18 0.47 -0.22 -0.55 7.97 7.85 2cc3A1 TRP 103 HA -0.02 0.00 0.45 -0.75 4.62 4.30 2cc3A1 TRP 103 HB2 -0.08 -0.01 0.08 -0.04 3.23 3.18 2cc3A1 TRP 103 HB3 -0.11 0.13 0.16 -0.04 3.23 3.36 2cc3A1 TRP 103 HD1 -0.10 0.04 -0.10 -0.04 7.22 7.02 2cc3A1 TRP 103 HE1 -0.04 0.02 -0.05 -0.04 10.20 10.08 2cc3A1 TRP 103 HE3 0.13 0.02 -0.03 -0.04 7.59 7.66 2cc3A1 TRP 103 HZ2 0.03 0.12 -0.13 -0.04 7.44 7.42 2cc3A1 TRP 103 HZ3 0.02 0.03 -0.21 -0.04 7.13 6.93 2cc3A1 TRP 103 HH2 0.06 -0.00 -0.57 -0.04 7.19 6.64 2cc3A1 GLU 104 H -0.07 0.58 -0.14 -0.55 8.60 8.43 2cc3A1 GLU 104 HA -0.51 -0.02 0.54 -0.75 4.29 3.54 2cc3A1 GLU 104 HB2 -0.10 0.02 0.15 -0.04 2.09 2.12 2cc3A1 GLU 104 HB3 -0.21 0.13 0.17 -0.04 1.99 2.04 2cc3A1 GLU 104 HG2 -0.31 -0.03 -0.16 -0.04 2.34 1.81 2cc3A1 GLU 104 HG3 -0.15 -0.06 0.04 -0.04 2.34 2.12 2cc3A1 TYR 105 H -0.30 0.59 -0.28 -0.55 8.29 7.76 2cc3A1 TYR 105 HA -0.65 0.02 0.38 -0.75 4.56 3.56 2cc3A1 TYR 105 HB2 -0.62 0.08 0.09 -0.04 3.06 2.57 2cc3A1 TYR 105 HB3 -0.31 0.14 0.16 -0.04 2.98 2.93 2cc3A1 TYR 105 HD2 -0.46 0.02 -0.13 -0.04 7.15 6.53 2cc3A1 TYR 105 HE2 -0.75 0.08 -0.11 -0.04 6.85 6.03 2cc3A1 VAL 106 H -0.16 0.65 -0.04 -0.55 8.24 8.14 2cc3A1 VAL 106 HA -0.28 -0.00 0.32 -0.75 4.13 3.42 2cc3A1 VAL 106 HB -0.45 0.07 0.12 -0.04 2.12 1.81 2cc3A1 VAL 106 HG13 -0.54 -0.02 -0.20 -0.04 0.97 0.17 2cc3A1 VAL 106 HG23 0.19 0.08 0.00 -0.04 0.95 1.18 2cc3A1 ARG 107 H -1.08 0.83 -0.16 -0.55 8.46 7.51 2cc3A1 ARG 107 HA -0.76 -0.06 0.20 -0.75 4.34 2.98 2cc3A1 ARG 107 HB2 -1.74 0.00 0.06 -0.04 1.90 0.19 2cc3A1 ARG 107 HB3 -0.77 0.06 0.15 -0.04 1.80 1.20 2cc3A1 ARG 107 HG2 -0.31 -0.01 -0.16 -0.04 1.67 1.15 2cc3A1 ARG 107 HG3 -0.30 -0.02 0.03 -0.04 1.67 1.33 2cc3A1 ARG 107 HD2 -0.03 -0.03 0.00 -0.04 3.22 3.12 2cc3A1 ARG 107 HD3 -0.13 -0.02 -0.02 -0.04 3.22 3.02 2cc3A1 LEU 108 H -0.55 0.79 -0.09 -0.55 8.37 7.97 2cc3A1 LEU 108 HA -0.31 -0.06 0.42 -0.75 4.35 3.64 2cc3A1 LEU 108 HB2 -0.56 0.14 0.12 -0.04 1.64 1.30 2cc3A1 LEU 108 HB3 -0.46 -0.05 0.03 -0.04 1.64 1.12 2cc3A1 LEU 108 HG -0.33 0.01 0.05 -0.04 1.64 1.33 2cc3A1 LEU 108 HD13 -0.37 -0.01 -0.08 -0.04 0.93 0.43 2cc3A1 LEU 108 HD23 -0.30 -0.04 -0.00 -0.04 0.89 0.51 2cc3A1 ARG 109 H -0.63 0.57 -0.24 -0.55 8.46 7.60 2cc3A1 ARG 109 HA -0.49 0.03 0.46 -0.75 4.34 3.58 2cc3A1 ARG 109 HB2 -1.19 -0.06 0.01 -0.04 1.90 0.63 2cc3A1 ARG 109 HB3 -0.74 0.06 0.06 -0.04 1.80 1.14 2cc3A1 ARG 109 HG2 -0.30 -0.01 -0.22 -0.04 1.67 1.10 2cc3A1 ARG 109 HG3 -0.33 -0.01 0.03 -0.04 1.67 1.32 2cc3A1 ARG 109 HD2 -0.95 -0.00 -0.08 -0.04 3.22 2.14 2cc3A1 ARG 109 HD3 -1.20 -0.04 -0.12 -0.04 3.22 1.82 2cc3A1 GLU 110 H -0.37 0.48 -0.11 -0.55 8.60 8.05 2cc3A1 GLU 110 HA -0.12 0.12 0.53 -0.75 4.29 4.06 2cc3A1 GLU 110 HB2 -0.45 0.02 -0.11 -0.04 2.09 1.51 2cc3A1 GLU 110 HB3 -0.30 -0.09 -0.06 -0.04 1.99 1.50 2cc3A1 GLU 110 HG2 -0.30 0.11 -0.05 -0.04 2.34 2.06 2cc3A1 GLU 110 HG3 -0.40 -0.12 -0.12 -0.04 2.34 1.66 2cc3A1 SER 111 H -0.20 0.42 -0.08 -0.55 8.46 8.06 2cc3A1 SER 111 HA -0.01 0.04 0.52 -0.75 4.49 4.29 2cc3A1 SER 111 HB2 -0.15 0.38 0.17 -0.04 3.95 4.30 2cc3A1 SER 111 HB3 -0.05 -0.13 -0.03 -0.04 3.93 3.68 2cc3A1 TYR 112 H 0.11 0.50 0.33 -0.55 8.29 8.68 2cc3A1 TYR 112 HA 0.09 0.14 0.39 -0.75 4.56 4.43 2cc3A1 TYR 112 HB2 0.12 0.19 -0.05 -0.04 3.06 3.28 2cc3A1 TYR 112 HB3 0.06 -0.10 0.02 -0.04 2.98 2.92 2cc3A1 TYR 112 HD2 0.16 0.06 -0.14 -0.04 7.15 7.20 2cc3A1 TYR 112 HE2 -0.00 0.17 -0.09 -0.04 6.85 6.88 2cc3A1 ASP 113 H -0.52 0.28 0.01 -0.55 8.40 7.62 2cc3A1 ASP 113 HA -0.36 0.24 0.71 -0.75 4.63 4.47 2cc3A1 ASP 113 HB2 -0.10 0.16 -0.15 -0.04 2.71 2.58 2cc3A1 ASP 113 HB3 -0.13 -0.12 0.08 -0.04 2.70 2.49 2cc3A1 ALA 114 H -0.34 0.40 0.16 -0.55 8.40 8.08 2cc3A1 ALA 114 HA -0.18 0.05 0.40 -0.75 4.34 3.85 2cc3A1 ALA 114 HB3 0.03 0.09 0.04 -0.04 1.41 1.53 2cc3A1 ASP 115 H -0.09 0.10 -0.25 -0.55 8.40 7.61 2cc3A1 ASP 115 HA -0.01 0.12 0.52 -0.75 4.63 4.50 2cc3A1 ASP 115 HB2 -0.04 -0.01 0.03 -0.04 2.71 2.65 2cc3A1 ASP 115 HB3 -0.02 0.03 0.03 -0.04 2.70 2.69 2cc3A1 THR 116 H -0.08 0.32 -0.18 -0.55 8.28 7.79 2cc3A1 THR 116 HA 0.08 0.14 0.76 -0.75 4.39 4.61 2cc3A1 THR 116 HB 0.12 -0.02 0.13 -0.04 4.32 4.51 2cc3A1 THR 116 HG23 0.01 -0.00 -0.06 -0.04 1.22 1.13 2cc3A1 ALA 117 H -0.01 0.31 -0.30 -0.55 8.40 7.85 2cc3A1 ALA 117 HA 0.16 0.08 0.32 -0.75 4.34 4.14 2cc3A1 ALA 117 HB3 0.19 0.03 0.07 -0.04 1.41 1.65 2cc3A1 GLN 118 H 0.08 0.16 -0.16 -0.55 8.47 8.01 2cc3A1 GLN 118 HA 0.08 0.12 0.49 -0.75 4.36 4.29 2cc3A1 GLN 118 HB2 0.05 0.03 0.08 -0.04 2.15 2.27 2cc3A1 GLN 118 HB3 0.08 -0.01 0.01 -0.04 2.02 2.06 2cc3A1 GLN 118 HG2 0.05 0.01 -0.05 -0.04 2.40 2.37 2cc3A1 GLN 118 HG3 0.08 -0.01 -0.04 -0.04 2.39 2.37 2cc3A1 GLN 118 HE21 -0.12 0.02 -0.01 -0.04 6.97 6.82 2cc3A1 GLN 118 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.62 2cc3A1 TYR 119 H 0.17 0.10 -0.12 -0.55 8.29 7.89 2cc3A1 TYR 119 HA 0.01 0.04 0.53 -0.75 4.56 4.39 2cc3A1 TYR 119 HB2 -0.01 -0.01 0.11 -0.04 3.06 3.12 2cc3A1 TYR 119 HB3 -0.02 0.03 0.15 -0.04 2.98 3.10 2cc3A1 TYR 119 HD2 -0.03 -0.01 0.02 -0.04 7.15 7.09 2cc3A1 TYR 119 HE2 -0.03 0.01 -0.03 -0.04 6.85 6.76 2cc3A1 ALA 120 H -0.04 0.75 -0.09 -0.55 8.40 8.47 2cc3A1 ALA 120 HA -0.55 -0.01 0.40 -0.75 4.34 3.41 2cc3A1 ALA 120 HB3 -0.19 0.04 0.10 -0.04 1.41 1.32 2cc3A1 TYR 121 H -0.01 0.48 -0.13 -0.55 8.29 8.08 2cc3A1 TYR 121 HA -0.07 0.02 0.34 -0.75 4.56 4.10 2cc3A1 TYR 121 HB2 -0.29 0.09 0.17 -0.04 3.06 2.99 2cc3A1 TYR 121 HB3 -0.05 0.02 0.21 -0.04 2.98 3.12 2cc3A1 TYR 121 HD2 -0.23 0.03 -0.12 -0.04 7.15 6.79 2cc3A1 TYR 121 HE2 -0.06 -0.00 -0.01 -0.04 6.85 6.74 2cc3A1 ASP 122 H 0.05 0.49 -0.23 -0.55 8.40 8.16 2cc3A1 ASP 122 HA -0.02 0.04 0.53 -0.75 4.63 4.43 2cc3A1 ASP 122 HB2 0.02 0.06 0.11 -0.04 2.71 2.86 2cc3A1 ASP 122 HB3 0.03 -0.06 -0.00 -0.04 2.70 2.63 2cc3A1 LEU 123 H -0.21 0.46 -0.01 -0.55 8.37 8.06 2cc3A1 LEU 123 HA 0.00 0.01 0.58 -0.75 4.35 4.19 2cc3A1 LEU 123 HB2 -0.40 0.14 0.17 -0.04 1.64 1.51 2cc3A1 LEU 123 HB3 -0.11 0.01 -0.04 -0.04 1.64 1.45 2cc3A1 LEU 123 HG -0.19 0.00 0.04 -0.04 1.64 1.46 2cc3A1 LEU 123 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.85 2cc3A1 LEU 123 HD23 0.09 -0.01 0.00 -0.04 0.89 0.94 2cc3A1 VAL 124 H -0.35 0.75 -0.06 -0.55 8.24 8.04 2cc3A1 VAL 124 HA -0.45 -0.01 0.33 -0.75 4.13 3.24 2cc3A1 VAL 124 HB -0.84 0.07 0.05 -0.04 2.12 1.36 2cc3A1 VAL 124 HG13 -1.56 -0.02 -0.19 -0.04 0.97 -0.84 2cc3A1 VAL 124 HG23 -0.84 0.04 -0.16 -0.04 0.95 -0.05 2cc3A1 SER 125 H -0.30 0.54 -0.19 -0.55 8.46 7.96 2cc3A1 SER 125 HA -0.11 -0.03 0.37 -0.75 4.49 3.97 2cc3A1 SER 125 HB2 -0.15 0.05 0.14 -0.04 3.95 3.95 2cc3A1 SER 125 HB3 -0.12 -0.10 0.04 -0.04 3.93 3.71 2cc3A1 ASN 126 H -0.04 0.49 -0.22 -0.55 8.53 8.21 2cc3A1 ASN 126 HA -0.04 0.01 0.47 -0.75 4.76 4.45 2cc3A1 ASN 126 HB2 -0.04 0.11 0.16 -0.04 2.88 3.07 2cc3A1 ASN 126 HB3 -0.10 -0.10 0.02 -0.04 2.79 2.57 2cc3A1 ASN 126 HD21 -0.01 -0.13 -0.06 -0.04 7.03 6.79 2cc3A1 ASN 126 HD22 -0.03 -0.02 -0.10 -0.04 7.74 7.56 2cc3A1 PHE 127 H 0.19 0.44 -0.24 -0.55 8.34 8.17 2cc3A1 PHE 127 HA -0.04 0.09 0.53 -0.75 4.62 4.45 2cc3A1 PHE 127 HB2 0.04 0.26 0.14 -0.04 3.15 3.56 2cc3A1 PHE 127 HB3 0.04 -0.16 -0.01 -0.04 3.06 2.89 2cc3A1 PHE 127 HD2 -0.08 0.14 -0.02 -0.04 7.28 7.28 2cc3A1 PHE 127 HE2 -0.06 -0.09 -0.03 -0.04 7.38 7.17 2cc3A1 PHE 127 HZ -0.04 0.08 0.10 -0.04 7.32 7.42 2cc3A1 SER 128 H 0.06 0.39 -0.45 -0.55 8.46 7.91 2cc3A1 SER 128 HA -0.00 0.03 0.89 -0.75 4.49 4.66 2cc3A1 SER 128 HB2 0.03 0.05 0.04 -0.04 3.95 4.03 2cc3A1 SER 128 HB3 0.04 -0.13 -0.08 -0.04 3.93 3.71 2cc3A1 ALA 129 H 0.00 0.53 0.19 -0.55 8.40 8.57 2cc3A1 ALA 129 HA 0.01 0.14 0.52 -0.75 4.34 4.25 2cc3A1 ALA 129 HB3 0.01 -0.01 0.11 -0.04 1.41 1.47 2cc3A1 PRO 130 HA 0.02 0.12 0.39 -0.51 4.44 4.46 2cc3A1 PRO 130 HB2 0.02 -0.04 0.12 -0.04 2.28 2.34 2cc3A1 PRO 130 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 2cc3A1 PRO 130 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 2cc3A1 PRO 130 HG3 0.01 0.08 0.12 -0.04 2.03 2.21 2cc3A1 PRO 130 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 2cc3A1 PRO 130 HD3 0.01 0.22 0.23 -0.04 3.65 4.07 2cc3A1 MET 131 H 0.03 0.12 -0.11 -0.55 8.47 7.96 2cc3A1 MET 131 HA 0.04 0.09 0.49 -0.75 4.52 4.40 2cc3A1 MET 131 HB2 0.04 0.05 0.06 -0.04 2.15 2.26 2cc3A1 MET 131 HB3 0.04 0.03 0.07 -0.04 2.03 2.12 2cc3A1 MET 131 HG2 0.03 -0.06 0.03 -0.04 2.63 2.59 2cc3A1 MET 131 HG3 0.03 0.04 0.07 -0.04 2.56 2.66 2cc3A1 MET 131 HE3 0.03 0.00 0.01 -0.04 2.10 2.10 2cc3A1 VAL 132 H 0.05 0.15 -0.07 -0.55 8.24 7.82 2cc3A1 VAL 132 HA 0.10 0.02 0.50 -0.75 4.13 3.99 2cc3A1 VAL 132 HB 0.04 0.18 0.14 -0.04 2.12 2.44 2cc3A1 VAL 132 HG13 0.07 0.01 -0.13 -0.04 0.97 0.87 2cc3A1 VAL 132 HG23 0.07 -0.04 -0.20 -0.04 0.95 0.73 2cc3A1 ARG 133 H 0.05 0.61 -0.26 -0.55 8.46 8.31 2cc3A1 ARG 133 HA 0.07 0.03 0.28 -0.75 4.34 3.96 2cc3A1 ARG 133 HB2 0.02 0.21 -0.09 -0.04 1.90 2.01 2cc3A1 ARG 133 HB3 0.03 0.03 0.01 -0.04 1.80 1.84 2cc3A1 ARG 133 HG2 0.01 -0.11 -0.01 -0.04 1.67 1.52 2cc3A1 ARG 133 HG3 -0.02 0.11 0.14 -0.04 1.67 1.86 2cc3A1 ARG 133 HD2 0.02 -0.09 -0.05 -0.04 3.22 3.06 2cc3A1 ARG 133 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2cc3A1 GLN 134 H 0.06 0.34 -0.33 -0.55 8.47 8.00 2cc3A1 GLN 134 HA 0.06 0.02 0.46 -0.75 4.36 4.15 2cc3A1 GLN 134 HB2 0.05 0.04 0.21 -0.04 2.15 2.42 2cc3A1 GLN 134 HB3 0.05 -0.05 0.03 -0.04 2.02 2.00 2cc3A1 GLN 134 HG2 0.04 -0.05 0.02 -0.04 2.40 2.37 2cc3A1 GLN 134 HG3 0.04 0.02 0.03 -0.04 2.39 2.45 2cc3A1 GLN 134 HE21 0.03 -0.05 -0.03 -0.04 6.97 6.87 2cc3A1 GLN 134 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 2cc3A1 ASN 135 H 0.09 0.78 0.08 -0.55 8.53 8.93 2cc3A1 ASN 135 HA 0.10 -0.02 0.53 -0.75 4.76 4.62 2cc3A1 ASN 135 HB2 0.09 -0.02 0.15 -0.04 2.88 3.06 2cc3A1 ASN 135 HB3 0.13 0.09 0.21 -0.04 2.79 3.18 2cc3A1 ASN 135 HD21 0.08 -0.02 0.02 -0.04 7.03 7.08 2cc3A1 ASN 135 HD22 0.09 -0.03 0.08 -0.04 7.74 7.84 2cc3A1 TYR 136 H 0.20 0.62 -0.18 -0.55 8.29 8.38 2cc3A1 TYR 136 HA 0.12 0.02 0.37 -0.75 4.56 4.32 2cc3A1 TYR 136 HB2 -0.07 -0.03 0.03 -0.04 3.06 2.95 2cc3A1 TYR 136 HB3 -0.07 0.13 0.09 -0.04 2.98 3.09 2cc3A1 TYR 136 HD2 -0.17 0.02 -0.03 -0.04 7.15 6.93 2cc3A1 TYR 136 HE2 -0.51 0.12 0.05 -0.04 6.85 6.47 2cc3A1 GLN 137 H 0.08 0.59 -0.06 -0.55 8.47 8.53 2cc3A1 GLN 137 HA -0.09 -0.01 0.45 -0.75 4.36 3.96 2cc3A1 GLN 137 HB2 0.06 0.07 0.18 -0.04 2.15 2.42 2cc3A1 GLN 137 HB3 0.13 -0.07 0.04 -0.04 2.02 2.07 2cc3A1 GLN 137 HG2 -0.15 -0.07 0.05 -0.04 2.40 2.19 2cc3A1 GLN 137 HG3 0.01 0.22 0.14 -0.04 2.39 2.72 2cc3A1 GLN 137 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.90 2cc3A1 GLN 137 HE22 -0.33 0.02 0.01 -0.04 7.69 7.35 2cc3A1 GLN 138 H 0.06 0.58 -0.14 -0.55 8.47 8.43 2cc3A1 GLN 138 HA 0.03 0.02 0.44 -0.75 4.36 4.09 2cc3A1 GLN 138 HB2 0.06 0.19 0.15 -0.04 2.15 2.51 2cc3A1 GLN 138 HB3 0.08 0.01 0.01 -0.04 2.02 2.08 2cc3A1 GLN 138 HG2 0.04 -0.03 0.04 -0.04 2.40 2.41 2cc3A1 GLN 138 HG3 0.05 -0.06 0.00 -0.04 2.39 2.34 2cc3A1 GLN 138 HE21 0.02 -0.04 -0.00 -0.04 6.97 6.91 2cc3A1 GLN 138 HE22 0.02 -0.02 0.00 -0.04 7.69 7.66 2cc3A1 PHE 139 H 0.17 0.37 -0.25 -0.55 8.34 8.08 2cc3A1 PHE 139 HA -0.01 0.01 0.62 -0.75 4.62 4.48 2cc3A1 PHE 139 HB2 0.04 -0.07 0.10 -0.04 3.15 3.18 2cc3A1 PHE 139 HB3 0.02 0.15 0.22 -0.04 3.06 3.40 2cc3A1 PHE 139 HD2 0.06 0.00 -0.01 -0.04 7.28 7.28 2cc3A1 PHE 139 HE2 0.07 0.04 -0.08 -0.04 7.38 7.37 2cc3A1 PHE 139 HZ 0.01 0.00 -0.02 -0.04 7.32 7.27 2cc3A1 PHE 140 H -0.07 0.64 0.08 -0.55 8.34 8.44 2cc3A1 PHE 140 HA -0.70 -0.05 0.42 -0.75 4.62 3.55 2cc3A1 PHE 140 HB2 -0.69 0.13 0.16 -0.04 3.15 2.70 2cc3A1 PHE 140 HB3 -0.33 -0.01 0.08 -0.04 3.06 2.75 2cc3A1 PHE 140 HD2 -0.15 0.03 -0.04 -0.04 7.28 7.08 2cc3A1 PHE 140 HE2 0.05 0.01 -0.00 -0.04 7.38 7.39 2cc3A1 PHE 140 HZ 0.24 -0.11 0.03 -0.04 7.32 7.44 2cc3A1 ASN 141 H -0.10 0.59 -0.09 -0.55 8.53 8.39 2cc3A1 ASN 141 HA -0.39 -0.06 0.43 -0.75 4.76 3.98 2cc3A1 ASN 141 HB2 -0.05 0.13 0.11 -0.04 2.88 3.04 2cc3A1 ASN 141 HB3 -0.08 0.10 0.10 -0.04 2.79 2.86 2cc3A1 ASN 141 HD21 0.21 -0.09 0.03 -0.04 7.03 7.13 2cc3A1 ASN 141 HD22 0.07 0.02 -0.02 -0.04 7.74 7.78 2cc3A1 TYR 142 H -0.56 0.05 0.18 -0.55 8.29 7.40 2cc3A1 TYR 142 HA -0.13 0.07 0.64 -0.75 4.56 4.39 2cc3A1 TYR 142 HB2 -0.08 -0.01 0.04 -0.04 3.06 2.97 2cc3A1 TYR 142 HB3 -0.08 0.01 0.04 -0.04 2.98 2.91 2cc3A1 TYR 142 HD2 -0.11 0.02 0.00 -0.04 7.15 7.02 2cc3A1 TYR 142 HE2 -0.11 0.00 -0.10 -0.04 6.85 6.60 2cc3A1 PRO 143 HA 0.09 0.01 0.27 -0.51 4.44 4.30 2cc3A1 PRO 143 HB2 0.01 0.02 0.15 -0.04 2.28 2.41 2cc3A1 PRO 143 HB3 0.01 -0.00 0.06 -0.04 2.02 2.05 2cc3A1 PRO 143 HG2 0.01 0.02 0.02 -0.04 2.03 2.03 2cc3A1 PRO 143 HG3 0.01 0.00 0.05 -0.04 2.03 2.06 2cc3A1 PRO 143 HD2 0.01 0.11 -0.01 -0.04 3.68 3.74 2cc3A1 PRO 143 HD3 0.02 0.16 0.56 -0.04 3.65 4.35 2cc3A1 ASN 144 H -0.06 0.48 0.16 -0.55 8.53 8.57 2cc3A1 ASN 144 HA -0.02 0.03 0.47 -0.75 4.76 4.48 2cc3A1 ASN 144 HB2 -0.08 0.21 0.20 -0.04 2.88 3.18 2cc3A1 ASN 144 HB3 -0.22 0.13 0.21 -0.04 2.79 2.87 2cc3A1 ASN 144 HD21 0.11 -0.11 -0.07 -0.04 7.03 6.92 2cc3A1 ASN 144 HD22 -0.41 0.64 0.14 -0.04 7.74 8.07 2cc3A1 PRO 145 HA -0.03 0.06 0.29 -0.51 4.44 4.26 2cc3A1 PRO 145 HB2 -0.01 0.01 0.03 -0.04 2.28 2.27 2cc3A1 PRO 145 HB3 -0.01 0.03 0.15 -0.04 2.02 2.14 2cc3A1 PRO 145 HG2 0.01 -0.00 0.06 -0.04 2.03 2.05 2cc3A1 PRO 145 HG3 0.00 0.01 0.10 -0.04 2.03 2.10 2cc3A1 PRO 145 HD2 -0.00 0.04 0.25 -0.04 3.68 3.93 2cc3A1 PRO 145 HD3 -0.01 0.28 0.32 -0.04 3.65 4.20 2cc3A1 THR 146 H -0.03 0.07 -0.40 -0.55 8.28 7.37 2cc3A1 THR 146 HA -0.01 0.20 0.84 -0.75 4.39 4.67 2cc3A1 THR 146 HB 0.12 0.00 0.10 -0.04 4.32 4.50 2cc3A1 THR 146 HG23 0.05 -0.01 -0.07 -0.04 1.22 1.14 2cc3A1 SER 147 H -0.21 0.44 -0.15 -0.55 8.46 7.98 2cc3A1 SER 147 HA -0.84 0.17 0.49 -0.75 4.49 3.56 2cc3A1 SER 147 HB2 -0.55 0.36 0.12 -0.04 3.95 3.84 2cc3A1 SER 147 HB3 -0.39 -0.08 0.10 -0.04 3.93 3.51 2cc3A1 PRO 148 HA -0.32 0.07 0.43 -0.51 4.44 4.11 2cc3A1 PRO 148 HB2 -1.27 -0.03 -0.09 -0.04 2.28 0.86 2cc3A1 PRO 148 HB3 -0.22 0.08 0.04 -0.04 2.02 1.88 2cc3A1 PRO 148 HG2 -0.70 -0.03 0.10 -0.04 2.03 1.36 2cc3A1 PRO 148 HG3 0.08 0.18 0.05 -0.04 2.03 2.30 2cc3A1 PRO 148 HD2 -0.89 0.17 0.23 -0.04 3.68 3.15 2cc3A1 PRO 148 HD3 -0.18 0.19 0.15 -0.04 3.65 3.77 2cc3A1 GLN 149 H -0.82 0.25 -0.24 -0.55 8.47 7.12 2cc3A1 GLN 149 HA -0.33 0.01 0.38 -0.75 4.36 3.67 2cc3A1 GLN 149 HB2 -0.57 0.05 -0.00 -0.04 2.15 1.58 2cc3A1 GLN 149 HB3 -0.26 -0.04 -0.00 -0.04 2.02 1.68 2cc3A1 GLN 149 HG2 -0.60 -0.07 0.03 -0.04 2.40 1.71 2cc3A1 GLN 149 HG3 -1.27 0.19 0.10 -0.04 2.39 1.38 2cc3A1 GLN 149 HE21 -0.93 -0.15 0.02 -0.04 6.97 5.87 2cc3A1 GLN 149 HE22 -1.10 0.40 0.12 -0.04 7.69 7.08 2cc3A1 VAL 150 H -0.27 0.17 -0.32 -0.55 8.24 7.27 2cc3A1 VAL 150 HA 0.02 0.01 0.43 -0.75 4.13 3.83 2cc3A1 VAL 150 HB -0.11 0.16 -0.02 -0.04 2.12 2.11 2cc3A1 VAL 150 HG13 -0.02 -0.03 -0.08 -0.04 0.97 0.80 2cc3A1 VAL 150 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.83 2cc3A1 ILE 151 H -0.15 0.60 -0.12 -0.55 8.25 8.03 2cc3A1 ILE 151 HA -0.04 0.03 0.32 -0.75 4.18 3.73 2cc3A1 ILE 151 HB -0.10 0.02 -0.00 -0.04 1.89 1.77 2cc3A1 ILE 151 HG12 -0.05 0.09 -0.08 -0.04 1.49 1.41 2cc3A1 ILE 151 HG13 -0.00 -0.07 -0.03 -0.04 1.21 1.07 2cc3A1 ILE 151 HG23 -0.00 -0.02 -0.21 -0.04 0.93 0.65 2cc3A1 ILE 151 HD13 -0.02 -0.03 -0.01 -0.04 0.88 0.78 2cc3A1 LEU 152 H -0.16 0.55 -0.14 -0.55 8.37 8.07 2cc3A1 LEU 152 HA 0.04 0.14 0.72 -0.75 4.35 4.50 2cc3A1 LEU 152 HB2 -0.07 0.14 -0.03 -0.04 1.64 1.64 2cc3A1 LEU 152 HB3 0.15 -0.12 -0.18 -0.04 1.64 1.44 2cc3A1 LEU 152 HG -0.05 -0.04 -0.18 -0.04 1.64 1.33 2cc3A1 LEU 152 HD13 0.05 -0.02 -0.22 -0.04 0.93 0.70 2cc3A1 LEU 152 HD23 0.06 0.01 -0.18 -0.04 0.89 0.74 2cc3A1 GLY 153 H -0.05 0.30 0.01 -0.55 8.43 8.14 2cc3A1 GLY 153 HA2 0.15 0.09 0.44 -0.51 4.01 4.18 2cc3A1 GLY 153 HA3 0.09 -0.03 0.45 -0.51 4.01 4.01 2cc3A1 LYS 154 H 0.16 0.17 0.29 -0.55 8.42 8.48 2cc3A1 LYS 154 HA 0.10 0.04 0.62 -0.75 4.32 4.33 2cc3A1 LYS 154 HB2 0.21 0.04 0.08 -0.04 1.87 2.15 2cc3A1 LYS 154 HB3 0.07 -0.03 0.16 -0.04 1.79 1.95 2cc3A1 LYS 154 HG2 0.11 -0.08 0.00 -0.04 1.46 1.45 2cc3A1 LYS 154 HG3 0.11 0.05 0.10 -0.04 1.46 1.68 2cc3A1 LYS 154 HD2 0.05 0.02 0.02 -0.04 1.69 1.74 2cc3A1 LYS 154 HD3 0.06 0.01 0.03 -0.04 1.68 1.73 2cc3A1 LYS 154 HE2 0.06 -0.02 -0.04 -0.04 2.99 2.95 2cc3A1 LYS 154 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 2cc3A1 HIS 155 H 0.25 0.52 0.02 -0.55 8.41 8.66 2cc3A1 HIS 155 HA 0.04 0.10 0.65 -0.75 4.63 4.67 2cc3A1 HIS 155 HB2 0.04 0.19 0.15 -0.04 3.26 3.59 2cc3A1 HIS 155 HB3 0.03 -0.08 0.21 -0.04 3.20 3.32 2cc3A1 HIS 155 HD2 0.03 -0.15 -0.10 -0.04 6.97 6.70 2cc3A1 HIS 155 HE1 0.01 -0.02 0.02 -0.04 7.75 7.71 2cc3A1 GLY 156 H 0.17 0.30 -0.21 -0.55 8.43 8.14 2cc3A1 GLY 156 HA2 0.10 0.28 0.79 -0.51 4.01 4.66 2cc3A1 GLY 156 HA3 0.12 -0.01 0.32 -0.51 4.01 3.93 2cc3A1 ARG 157 H 0.11 0.51 0.35 -0.55 8.46 8.88 2cc3A1 ARG 157 HA 0.20 0.21 0.82 -0.75 4.34 4.82 2cc3A1 ARG 157 HB2 0.06 -0.04 0.03 -0.04 1.90 1.91 2cc3A1 ARG 157 HB3 0.06 0.02 -0.01 -0.04 1.80 1.82 2cc3A1 ARG 157 HG2 -0.02 0.01 0.22 -0.04 1.67 1.83 2cc3A1 ARG 157 HG3 0.02 0.13 -0.12 -0.04 1.67 1.66 2cc3A1 ARG 157 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 2cc3A1 ARG 157 HD3 0.02 0.01 -0.10 -0.04 3.22 3.11 2cc3A1 LEU 158 H 0.16 0.40 0.37 -0.55 8.37 8.75 2cc3A1 LEU 158 HA 0.10 0.35 1.04 -0.75 4.35 5.09 2cc3A1 LEU 158 HB2 0.15 -0.10 0.12 -0.04 1.64 1.76 2cc3A1 LEU 158 HB3 0.08 0.12 0.04 -0.04 1.64 1.84 2cc3A1 LEU 158 HG 0.14 -0.10 -0.23 -0.04 1.64 1.40 2cc3A1 LEU 158 HD13 0.10 0.02 -0.10 -0.04 0.93 0.91 2cc3A1 LEU 158 HD23 0.11 0.00 -0.07 -0.04 0.89 0.89 2cc3A1 GLU 159 H 0.09 0.67 0.35 -0.55 8.60 9.16 2cc3A1 GLU 159 HA 0.05 0.15 0.96 -0.75 4.29 4.69 2cc3A1 GLU 159 HB2 0.08 0.01 0.07 -0.04 2.09 2.20 2cc3A1 GLU 159 HB3 0.08 0.01 -0.03 -0.04 1.99 2.01 2cc3A1 GLU 159 HG2 0.04 0.01 0.03 -0.04 2.34 2.38 2cc3A1 GLU 159 HG3 0.05 -0.01 -0.27 -0.04 2.34 2.07 2cc3A1 VAL 160 H 0.08 0.21 0.16 -0.55 8.24 8.14 2cc3A1 VAL 160 HA 0.23 0.39 0.99 -0.75 4.13 4.98 2cc3A1 VAL 160 HB -0.09 -0.02 0.01 -0.04 2.12 1.98 2cc3A1 VAL 160 HG13 0.09 -0.02 -0.29 -0.04 0.97 0.70 2cc3A1 VAL 160 HG23 -0.05 0.00 -0.42 -0.04 0.95 0.44 2cc3A1 GLU 161 H 0.31 0.75 0.34 -0.55 8.60 9.46 2cc3A1 GLU 161 HA 0.27 0.13 0.93 -0.75 4.29 4.85 2cc3A1 GLU 161 HB2 0.16 -0.03 0.19 -0.04 2.09 2.37 2cc3A1 GLU 161 HB3 0.10 0.14 -0.07 -0.04 1.99 2.11 2cc3A1 GLU 161 HG2 0.09 0.02 0.01 -0.04 2.34 2.42 2cc3A1 GLU 161 HG3 0.13 -0.01 -0.14 -0.04 2.34 2.28 2cc3A1 HIS 162 H -0.03 0.12 0.11 -0.55 8.41 8.07 2cc3A1 HIS 162 HA -0.68 0.06 0.45 -0.75 4.63 3.70 2cc3A1 HIS 162 HB2 -1.97 0.00 0.08 -0.04 3.26 1.33 2cc3A1 HIS 162 HB3 -0.60 0.00 0.03 -0.04 3.20 2.59 2cc3A1 HIS 162 HD2 -0.94 0.00 -0.06 -0.04 6.97 5.93 2cc3A1 HIS 162 HE1 -0.17 -0.05 -0.18 -0.04 7.75 7.31 2cc3A1 ILE 163 H -0.49 0.59 0.43 -0.55 8.25 8.23 2cc3A1 ILE 163 HA -0.17 0.19 0.78 -0.75 4.18 4.22 2cc3A1 ILE 163 HB -0.10 -0.02 -0.13 -0.04 1.89 1.59 2cc3A1 ILE 163 HG12 -0.03 0.02 -0.01 -0.04 1.49 1.43 2cc3A1 ILE 163 HG13 -0.01 0.04 -0.41 -0.04 1.21 0.79 2cc3A1 ILE 163 HG23 -0.08 -0.01 -0.15 -0.04 0.93 0.65 2cc3A1 ILE 163 HD13 0.01 -0.02 -0.20 -0.04 0.88 0.62 2cc3A1 ALA 164 H -0.41 0.38 0.38 -0.55 8.40 8.20 2cc3A1 ALA 164 HA -0.19 0.14 0.67 -0.75 4.34 4.21 2cc3A1 ALA 164 HB3 -0.07 0.02 -0.03 -0.04 1.41 1.29 2cc3A1 SER 165 H 0.06 0.23 0.18 -0.55 8.46 8.39 2cc3A1 SER 165 HA 0.10 0.31 1.00 -0.75 4.49 5.15 2cc3A1 SER 165 HB2 0.12 -0.03 0.12 -0.04 3.95 4.11 2cc3A1 SER 165 HB3 0.12 -0.01 -0.02 -0.04 3.93 3.98 2cc3A1 ASN 166 H 0.07 0.75 0.30 -0.55 8.53 9.10 2cc3A1 ASN 166 HA 0.04 0.14 0.95 -0.75 4.76 5.13 2cc3A1 ASN 166 HB2 0.03 -0.05 0.05 -0.04 2.88 2.87 2cc3A1 ASN 166 HB3 0.02 0.07 -0.00 -0.04 2.79 2.84 2cc3A1 ASN 166 HD21 -0.00 -0.02 -0.16 -0.04 7.03 6.80 2cc3A1 ASN 166 HD22 0.02 0.00 -0.11 -0.04 7.74 7.61 2cc3A1 ASP 167 H 0.05 0.17 0.15 -0.55 8.40 8.21 2cc3A1 ASP 167 HA 0.08 0.17 0.95 -0.75 4.63 5.07 2cc3A1 ASP 167 HB2 0.05 -0.01 0.15 -0.04 2.71 2.85 2cc3A1 ASP 167 HB3 0.07 0.06 0.01 -0.04 2.70 2.79 2cc3A1 VAL 168 H 0.05 0.34 0.18 -0.55 8.24 8.27 2cc3A1 VAL 168 HA 0.02 0.16 0.79 -0.75 4.13 4.35 2cc3A1 VAL 168 HB 0.02 0.01 -0.08 -0.04 2.12 2.03 2cc3A1 VAL 168 HG13 0.02 -0.00 -0.06 -0.04 0.97 0.88 2cc3A1 VAL 168 HG23 0.04 0.00 -0.13 -0.04 0.95 0.82 2cc3A1 THR 169 H 0.02 0.24 0.20 -0.55 8.28 8.19 2cc3A1 THR 169 HA 0.01 0.17 0.53 -0.75 4.39 4.34 2cc3A1 THR 169 HB -0.02 0.11 0.08 -0.04 4.32 4.44 2cc3A1 THR 169 HG23 -0.00 0.01 -0.03 -0.04 1.22 1.16 2cc3A1 PRO 170 HA -0.01 -0.01 0.62 -0.51 4.44 4.53 2cc3A1 PRO 170 HB2 -0.04 0.04 0.10 -0.04 2.28 2.33 2cc3A1 PRO 170 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 2cc3A1 PRO 170 HG2 -0.01 0.05 0.10 -0.04 2.03 2.12 2cc3A1 PRO 170 HG3 -0.00 0.04 0.09 -0.04 2.03 2.11 2cc3A1 PRO 170 HD2 -0.01 0.11 0.21 -0.04 3.68 3.94 2cc3A1 PRO 170 HD3 -0.00 0.15 0.15 -0.04 3.65 3.90 2cc3A1 GLY 171 H -0.15 0.09 0.22 -0.55 8.43 8.05 2cc3A1 GLY 171 HA2 -1.22 0.02 0.40 -0.51 4.01 2.70 2cc3A1 GLY 171 HA3 -0.39 0.14 0.57 -0.51 4.01 3.82 2cc3A1 VAL 172 H -0.03 0.50 -0.10 -0.55 8.24 8.06 2cc3A1 VAL 172 HA 0.06 0.32 0.92 -0.75 4.13 4.68 2cc3A1 VAL 172 HB 0.01 -0.20 0.07 -0.04 2.12 1.96 2cc3A1 VAL 172 HG13 0.03 -0.01 -0.14 -0.04 0.97 0.80 2cc3A1 VAL 172 HG23 -0.03 0.03 -0.22 -0.04 0.95 0.70 2cc3A1 GLN 173 H 0.14 0.76 0.37 -0.55 8.47 9.19 2cc3A1 GLN 173 HA 0.10 0.18 1.02 -0.75 4.36 4.90 2cc3A1 GLN 173 HB2 0.20 -0.05 -0.13 -0.04 2.15 2.13 2cc3A1 GLN 173 HB3 0.13 -0.01 -0.00 -0.04 2.02 2.10 2cc3A1 GLN 173 HG2 0.11 0.06 -0.11 -0.04 2.40 2.42 2cc3A1 GLN 173 HG3 0.10 -0.02 -0.25 -0.04 2.39 2.17 2cc3A1 GLN 173 HE21 0.04 -0.03 -0.12 -0.04 6.97 6.82 2cc3A1 GLN 173 HE22 0.08 -0.02 -0.12 -0.04 7.69 7.59 2cc3A1 GLN 174 H 0.07 0.69 0.38 -0.55 8.47 9.06 2cc3A1 GLN 174 HA 0.08 0.40 1.14 -0.75 4.36 5.23 2cc3A1 GLN 174 HB2 0.04 -0.02 0.13 -0.04 2.15 2.26 2cc3A1 GLN 174 HB3 0.05 0.00 -0.01 -0.04 2.02 2.02 2cc3A1 GLN 174 HG2 0.04 0.06 0.08 -0.04 2.40 2.53 2cc3A1 GLN 174 HG3 0.04 -0.09 -0.13 -0.04 2.39 2.17 2cc3A1 GLN 174 HE21 0.01 -0.00 -0.07 -0.04 6.97 6.86 2cc3A1 GLN 174 HE22 0.02 0.03 -0.12 -0.04 7.69 7.58 2cc3A1 ILE 175 H 0.14 0.74 0.31 -0.55 8.25 8.89 2cc3A1 ILE 175 HA 0.13 0.32 1.18 -0.75 4.18 5.05 2cc3A1 ILE 175 HB 0.30 -0.05 0.13 -0.04 1.89 2.23 2cc3A1 ILE 175 HG12 0.24 0.02 -0.08 -0.04 1.49 1.63 2cc3A1 ILE 175 HG13 0.18 -0.08 -0.48 -0.04 1.21 0.79 2cc3A1 ILE 175 HG23 0.50 0.01 -0.18 -0.04 0.93 1.22 2cc3A1 ILE 175 HD13 0.29 -0.01 -0.21 -0.04 0.88 0.92 2cc3A1 ARG 176 H 0.01 0.42 0.35 -0.55 8.46 8.69 2cc3A1 ARG 176 HA 0.07 0.39 1.03 -0.75 4.34 5.08 2cc3A1 ARG 176 HB2 -0.01 -0.01 0.13 -0.04 1.90 1.97 2cc3A1 ARG 176 HB3 -0.07 -0.17 0.19 -0.04 1.80 1.71 2cc3A1 ARG 176 HG2 -0.03 -0.04 -0.03 -0.04 1.67 1.52 2cc3A1 ARG 176 HG3 -0.02 0.15 0.15 -0.04 1.67 1.90 2cc3A1 ARG 176 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2cc3A1 ARG 176 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.09 2cc3A1 TYR 177 H -0.10 0.54 0.43 -0.55 8.29 8.62 2cc3A1 TYR 177 HA 0.05 0.12 0.84 -0.75 4.56 4.81 2cc3A1 TYR 177 HB2 0.39 0.11 -0.09 -0.04 3.06 3.43 2cc3A1 TYR 177 HB3 0.46 -0.05 -0.25 -0.04 2.98 3.10 2cc3A1 TYR 177 HD2 0.17 0.08 -0.35 -0.04 7.15 7.02 2cc3A1 TYR 177 HE2 -0.20 0.00 -0.19 -0.04 6.85 6.42 2cc3A1 LYS 178 H 0.23 0.59 0.29 -0.55 8.42 8.98 2cc3A1 LYS 178 HA 0.16 0.16 1.00 -0.75 4.32 4.89 2cc3A1 LYS 178 HB2 0.09 -0.02 0.03 -0.04 1.87 1.93 2cc3A1 LYS 178 HB3 0.14 -0.02 0.14 -0.04 1.79 2.00 2cc3A1 LYS 178 HG2 0.13 -0.00 -0.32 -0.04 1.46 1.23 2cc3A1 LYS 178 HG3 0.11 0.02 -0.07 -0.04 1.46 1.48 2cc3A1 LYS 178 HD2 0.06 -0.01 -0.08 -0.04 1.69 1.61 2cc3A1 LYS 178 HD3 0.07 -0.00 -0.07 -0.04 1.68 1.64 2cc3A1 LYS 178 HE2 0.08 -0.00 -0.13 -0.04 2.99 2.89 2cc3A1 LYS 178 HE3 0.05 0.00 -0.08 -0.04 2.99 2.92 2cc3A1 ARG 179 H 0.27 0.92 0.45 -0.55 8.46 9.55 2cc3A1 ARG 179 HA 0.20 0.36 1.09 -0.75 4.34 5.24 2cc3A1 ARG 179 HB2 0.13 -0.07 -0.10 -0.04 1.90 1.83 2cc3A1 ARG 179 HB3 0.36 -0.05 0.06 -0.04 1.80 2.13 2cc3A1 ARG 179 HG2 0.08 0.10 -0.09 -0.04 1.67 1.72 2cc3A1 ARG 179 HG3 -0.12 -0.02 -0.15 -0.04 1.67 1.35 2cc3A1 ARG 179 HD2 0.21 -0.08 -0.18 -0.04 3.22 3.14 2cc3A1 ARG 179 HD3 0.09 -0.01 -0.19 -0.04 3.22 3.08 2cc3A1 THR 180 H 0.13 0.72 0.37 -0.55 8.28 8.95 2cc3A1 THR 180 HA 0.12 0.26 0.96 -0.75 4.39 4.97 2cc3A1 THR 180 HB 0.09 -0.10 0.08 -0.04 4.32 4.35 2cc3A1 THR 180 HG23 0.07 0.01 -0.28 -0.04 1.22 0.98 2cc3A1 LEU 181 H 0.10 0.92 0.41 -0.55 8.37 9.25 2cc3A1 LEU 181 HA 0.10 0.21 1.00 -0.75 4.35 4.90 2cc3A1 LEU 181 HB2 0.11 0.00 0.08 -0.04 1.64 1.79 2cc3A1 LEU 181 HB3 0.09 0.02 0.27 -0.04 1.64 1.98 2cc3A1 LEU 181 HG 0.07 -0.06 -0.27 -0.04 1.64 1.34 2cc3A1 LEU 181 HD13 0.08 0.03 -0.07 -0.04 0.93 0.94 2cc3A1 LEU 181 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 2cc3A1 ILE 182 H 0.08 0.73 0.31 -0.55 8.25 8.82 2cc3A1 ILE 182 HA 0.06 0.14 0.93 -0.75 4.18 4.56 2cc3A1 ILE 182 HB 0.06 -0.03 0.13 -0.04 1.89 2.01 2cc3A1 ILE 182 HG12 0.05 0.03 -0.15 -0.04 1.49 1.39 2cc3A1 ILE 182 HG13 0.06 -0.01 -0.38 -0.04 1.21 0.84 2cc3A1 ILE 182 HG23 0.04 0.00 -0.10 -0.04 0.93 0.83 2cc3A1 ILE 182 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.79 2cc3A1 VAL 183 H 0.05 0.24 0.08 -0.55 8.24 8.07 2cc3A1 VAL 183 HA 0.07 0.28 1.06 -0.75 4.13 4.78 2cc3A1 VAL 183 HB 0.06 0.05 0.13 -0.04 2.12 2.33 2cc3A1 VAL 183 HG13 0.07 -0.00 -0.10 -0.04 0.97 0.90 2cc3A1 VAL 183 HG23 0.05 -0.01 -0.08 -0.04 0.95 0.87 2cc3A1 ASP 184 H 0.07 0.29 0.25 -0.55 8.40 8.47 2cc3A1 ASP 184 HA 0.03 0.02 0.55 -0.75 4.63 4.47 2cc3A1 ASP 184 HB2 0.09 0.01 0.18 -0.04 2.71 2.95 2cc3A1 ASP 184 HB3 0.05 -0.02 0.02 -0.04 2.70 2.71 2cc3A1 GLY 185 H 0.02 0.13 0.19 -0.55 8.43 8.24 2cc3A1 GLY 185 HA2 0.02 -0.03 0.34 -0.51 4.01 3.84 2cc3A1 GLY 185 HA3 0.03 0.06 0.31 -0.51 4.01 3.89 2cc3A1 LYS 186 H 0.03 0.29 -0.53 -0.55 8.42 7.66 2cc3A1 LYS 186 HA 0.03 0.11 0.91 -0.75 4.32 4.61 2cc3A1 LYS 186 HB2 0.04 -0.01 -0.12 -0.04 1.87 1.74 2cc3A1 LYS 186 HB3 0.03 0.14 -0.03 -0.04 1.79 1.89 2cc3A1 LYS 186 HG2 0.03 -0.05 0.03 -0.04 1.46 1.43 2cc3A1 LYS 186 HG3 0.03 0.04 -0.22 -0.04 1.46 1.26 2cc3A1 LYS 186 HD2 0.04 -0.00 -0.04 -0.04 1.69 1.64 2cc3A1 LYS 186 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.60 2cc3A1 LYS 186 HE2 0.03 0.01 -0.07 -0.04 2.99 2.93 2cc3A1 LYS 186 HE3 0.04 0.03 -0.06 -0.04 2.99 2.95 2cc3A1 MET 187 H 0.03 0.07 0.11 -0.55 8.47 8.13 2cc3A1 MET 187 HA 0.03 0.09 0.57 -0.75 4.52 4.45 2cc3A1 MET 187 HB2 0.03 -0.03 0.04 -0.04 2.15 2.15 2cc3A1 MET 187 HB3 0.03 0.09 0.06 -0.04 2.03 2.16 2cc3A1 MET 187 HG2 0.02 -0.05 0.07 -0.04 2.63 2.63 2cc3A1 MET 187 HG3 0.02 -0.01 0.04 -0.04 2.56 2.57 2cc3A1 MET 187 HE3 0.02 -0.01 -0.10 -0.04 2.10 1.96 2cc3A1 PRO 188 HA 0.05 0.26 0.71 -0.51 4.44 4.94 2cc3A1 PRO 188 HB2 0.05 -0.02 -0.05 -0.04 2.28 2.22 2cc3A1 PRO 188 HB3 0.05 0.01 0.05 -0.04 2.02 2.09 2cc3A1 PRO 188 HG2 0.04 -0.01 0.11 -0.04 2.03 2.13 2cc3A1 PRO 188 HG3 0.03 0.02 0.08 -0.04 2.03 2.12 2cc3A1 PRO 188 HD2 0.03 0.03 0.23 -0.04 3.68 3.92 2cc3A1 PRO 188 HD3 0.03 0.14 0.21 -0.04 3.65 3.99 2cc3A1 MET 189 H 0.06 0.55 0.39 -0.55 8.47 8.92 2cc3A1 MET 189 HA 0.05 0.08 0.84 -0.75 4.52 4.74 2cc3A1 MET 189 HB2 0.07 -0.01 0.24 -0.04 2.15 2.40 2cc3A1 MET 189 HB3 0.06 0.01 0.02 -0.04 2.03 2.08 2cc3A1 MET 189 HG2 0.04 -0.04 0.02 -0.04 2.63 2.61 2cc3A1 MET 189 HG3 0.04 0.09 -0.12 -0.04 2.56 2.53 2cc3A1 MET 189 HE3 0.05 0.01 0.04 -0.04 2.10 2.16 2cc3A1 ALA 190 H 0.06 0.18 0.22 -0.55 8.40 8.31 2cc3A1 ALA 190 HA 0.11 0.40 1.14 -0.75 4.34 5.24 2cc3A1 ALA 190 HB3 0.07 -0.02 -0.05 -0.04 1.41 1.37 2cc3A1 SER 191 H 0.17 0.57 0.41 -0.55 8.46 9.06 2cc3A1 SER 191 HA 0.02 0.08 0.61 -0.75 4.49 4.44 2cc3A1 SER 191 HB2 -0.12 0.01 0.11 -0.04 3.95 3.90 2cc3A1 SER 191 HB3 0.04 0.09 -0.03 -0.04 3.93 3.99 2cc3A1 THR 192 H -0.08 0.18 0.25 -0.55 8.28 8.08 2cc3A1 THR 192 HA 0.10 0.27 1.15 -0.75 4.39 5.17 2cc3A1 THR 192 HB -0.06 -0.02 0.11 -0.04 4.32 4.31 2cc3A1 THR 192 HG23 -0.02 0.03 -0.05 -0.04 1.22 1.13 2cc3A1 TRP 193 H -0.08 0.55 0.47 -0.55 7.97 8.36 2cc3A1 TRP 193 HA -0.19 0.21 1.04 -0.75 4.62 4.92 2cc3A1 TRP 193 HB2 -1.56 0.01 -0.02 -0.04 3.23 1.62 2cc3A1 TRP 193 HB3 -0.35 -0.02 -0.13 -0.04 3.23 2.68 2cc3A1 TRP 193 HD1 -0.18 0.04 -0.29 -0.04 7.22 6.74 2cc3A1 TRP 193 HE1 0.03 0.04 -0.14 -0.04 10.20 10.08 2cc3A1 TRP 193 HE3 0.00 -0.07 -0.49 -0.04 7.59 6.99 2cc3A1 TRP 193 HZ2 0.04 0.03 -0.09 -0.04 7.44 7.39 2cc3A1 TRP 193 HZ3 0.01 0.05 -0.20 -0.04 7.13 6.95 2cc3A1 TRP 193 HH2 0.02 0.03 -0.07 -0.04 7.19 7.13 2cc3A1 THR 194 H 0.10 0.57 0.30 -0.55 8.28 8.70 2cc3A1 THR 194 HA 0.09 0.23 0.91 -0.75 4.39 4.86 2cc3A1 THR 194 HB 0.03 -0.02 0.14 -0.04 4.32 4.42 2cc3A1 THR 194 HG23 0.04 -0.00 -0.19 -0.04 1.22 1.03 2cc3A1 ALA 195 H 0.32 0.77 0.29 -0.55 8.40 9.23 2cc3A1 ALA 195 HA 0.02 0.21 1.13 -0.75 4.34 4.94 2cc3A1 ALA 195 HB3 0.15 -0.00 0.06 -0.04 1.41 1.57 2cc3A1 THR 196 H -0.14 0.74 0.37 -0.55 8.28 8.71 2cc3A1 THR 196 HA 0.02 0.19 1.06 -0.75 4.39 4.91 2cc3A1 THR 196 HB -0.04 -0.05 0.14 -0.04 4.32 4.34 2cc3A1 THR 196 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 2cc3A1 VAL 197 H 0.07 0.82 0.32 -0.55 8.24 8.90 2cc3A1 VAL 197 HA 0.10 0.29 1.14 -0.75 4.13 4.91 2cc3A1 VAL 197 HB 0.13 -0.06 0.11 -0.04 2.12 2.26 2cc3A1 VAL 197 HG13 0.05 0.00 -0.14 -0.04 0.97 0.85 2cc3A1 VAL 197 HG23 0.25 0.00 -0.24 -0.04 0.95 0.92 2cc3A1 ARG 198 H 0.07 0.50 0.35 -0.55 8.46 8.82 2cc3A1 ARG 198 HA 0.03 0.45 1.22 -0.75 4.34 5.28 2cc3A1 ARG 198 HB2 0.01 -0.05 0.11 -0.04 1.90 1.92 2cc3A1 ARG 198 HB3 0.01 -0.19 0.18 -0.04 1.80 1.75 2cc3A1 ARG 198 HG2 -0.08 0.05 0.03 -0.04 1.67 1.63 2cc3A1 ARG 198 HG3 -0.07 0.09 0.06 -0.04 1.67 1.71 2cc3A1 ARG 198 HD2 -0.01 -0.07 -0.09 -0.04 3.22 3.00 2cc3A1 ARG 198 HD3 -0.04 0.01 -0.04 -0.04 3.22 3.11 2cc3A1 TYR 199 H -0.26 0.68 0.41 -0.55 8.29 8.58 2cc3A1 TYR 199 HA -0.04 0.11 1.19 -0.75 4.56 5.07 2cc3A1 TYR 199 HB2 -0.02 0.11 0.01 -0.04 3.06 3.12 2cc3A1 TYR 199 HB3 -0.04 -0.02 -0.28 -0.04 2.98 2.60 2cc3A1 TYR 199 HD2 0.00 0.11 -0.30 -0.04 7.15 6.93 2cc3A1 TYR 199 HE2 0.02 -0.00 -0.17 -0.04 6.85 6.65 2cc3A1 GLU 200 H 0.08 0.57 0.40 -0.55 8.60 9.11 2cc3A1 GLU 200 HA -0.07 0.12 0.78 -0.75 4.29 4.36 2cc3A1 GLU 200 HB2 -0.01 0.02 0.13 -0.04 2.09 2.19 2cc3A1 GLU 200 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.92 2cc3A1 GLU 200 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 2cc3A1 GLU 200 HG3 0.01 0.05 -0.39 -0.04 2.34 1.96 2cc3A1 LYS 201 H 0.03 0.12 0.14 -0.55 8.42 8.16 2cc3A1 LYS 201 HA 0.06 0.34 0.86 -0.75 4.32 4.83 2cc3A1 LYS 201 HB2 0.05 -0.11 0.13 -0.04 1.87 1.90 2cc3A1 LYS 201 HB3 0.03 0.02 -0.09 -0.04 1.79 1.71 2cc3A1 LYS 201 HG2 0.05 0.25 0.01 -0.04 1.46 1.72 2cc3A1 LYS 201 HG3 0.11 0.00 -0.09 -0.04 1.46 1.44 2cc3A1 LYS 201 HD2 0.13 -0.08 -0.06 -0.04 1.69 1.64 2cc3A1 LYS 201 HD3 0.06 -0.03 -0.03 -0.04 1.68 1.64 2cc3A1 LYS 201 HE2 0.10 -0.01 -0.09 -0.04 2.99 2.96 2cc3A1 LYS 201 HE3 0.10 -0.10 -0.05 -0.04 2.99 2.89 2cc3A1 VAL 202 H 0.01 0.76 0.23 -0.55 8.24 8.69 2cc3A1 VAL 202 HA -0.00 0.08 0.91 -0.75 4.13 4.36 2cc3A1 VAL 202 HB -0.01 -0.09 0.11 -0.04 2.12 2.09 2cc3A1 VAL 202 HG13 -0.01 0.00 -0.06 -0.04 0.97 0.86 2cc3A1 VAL 202 HG23 -0.03 0.07 -0.06 -0.04 0.95 0.88 2cc3A1 THR 203 H -0.01 0.11 0.11 -0.55 8.28 7.94 2cc3A1 THR 203 HA -0.00 0.14 0.43 -0.75 4.39 4.20 2cc3A1 THR 203 HB -0.01 0.00 -0.01 -0.04 4.32 4.27 2cc3A1 THR 203 HG23 -0.00 0.00 0.01 -0.04 1.22 1.20 2cc3A1 SER 204 H -0.02 0.11 -0.16 -0.55 8.46 7.85 2cc3A1 SER 204 HA -0.02 0.20 0.89 -0.75 4.49 4.81 2cc3A1 SER 204 HB2 -0.01 0.02 -0.02 -0.04 3.95 3.90 2cc3A1 SER 204 HB3 -0.01 -0.04 -0.20 -0.04 3.93 3.64 2cc3A1 LEU 205 H -0.03 0.30 0.16 -0.55 8.37 8.25 2cc3A1 LEU 205 HA -0.04 0.18 0.67 -0.75 4.35 4.40 2cc3A1 LEU 205 HB2 -0.05 -0.03 -0.03 -0.04 1.64 1.49 2cc3A1 LEU 205 HB3 -0.07 -0.01 -0.04 -0.04 1.64 1.49 2cc3A1 LEU 205 HG -0.06 0.03 -0.36 -0.04 1.64 1.20 2cc3A1 LEU 205 HD13 -0.12 -0.02 -0.18 -0.04 0.93 0.57 2cc3A1 LEU 205 HD23 -0.10 0.01 -0.01 -0.04 0.89 0.75 2cc3A1 PRO 206 HA -0.02 0.10 0.64 -0.51 4.44 4.65 2cc3A1 PRO 206 HB2 -0.02 -0.11 -0.01 -0.04 2.28 2.09 2cc3A1 PRO 206 HB3 -0.02 0.08 0.13 -0.04 2.02 2.17 2cc3A1 PRO 206 HG2 -0.04 0.05 0.07 -0.04 2.03 2.07 2cc3A1 PRO 206 HG3 -0.02 0.10 0.07 -0.04 2.03 2.14 2cc3A1 PRO 206 HD2 -0.05 0.18 0.21 -0.04 3.68 3.98 2cc3A1 PRO 206 HD3 -0.03 0.17 0.05 -0.04 3.65 3.80 2cc3A1 GLY 207 H -0.02 0.17 0.17 -0.55 8.43 8.21 2cc3A1 GLY 207 HA2 -0.02 0.12 0.38 -0.51 4.01 3.99 2cc3A1 GLY 207 HA3 -0.01 0.08 0.34 -0.51 4.01 3.91 2cc3A1 ARG 208 H -0.01 0.08 -0.14 -0.55 8.46 7.83 2cc3A1 ARG 208 HA -0.01 0.08 0.32 -0.75 4.34 3.98 2cc3A1 ARG 208 HB2 -0.00 0.07 0.01 -0.04 1.90 1.94 2cc3A1 ARG 208 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.81 2cc3A1 ARG 208 HG2 -0.02 -0.16 -0.05 -0.04 1.67 1.40 2cc3A1 ARG 208 HG3 -0.02 0.10 -0.19 -0.04 1.67 1.51 2cc3A1 ARG 208 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.14 2cc3A1 ARG 208 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.17 2cc3A1 LEU 209 H -0.04 0.15 -0.52 -0.55 8.37 7.41 2cc3A1 LEU 209 HA -0.08 0.14 0.69 -0.75 4.35 4.35 2cc3A1 LEU 209 HB2 -0.07 0.00 0.06 -0.04 1.64 1.60 2cc3A1 LEU 209 HB3 -0.13 0.07 -0.09 -0.04 1.64 1.45 2cc3A1 LEU 209 HG -0.12 0.05 -0.03 -0.04 1.64 1.51 2cc3A1 LEU 209 HD13 -0.04 -0.03 -0.14 -0.04 0.93 0.68 2cc3A1 LEU 209 HD23 -0.09 0.02 0.01 -0.04 0.89 0.79 2cc3A1 ARG 210 H -0.05 0.57 -0.01 -0.55 8.46 8.42 2cc3A1 ARG 210 HA -0.06 0.17 0.33 -0.75 4.34 4.02 2cc3A1 ARG 210 HB2 -0.03 0.04 -0.02 -0.04 1.90 1.85 2cc3A1 ARG 210 HB3 -0.03 0.03 0.08 -0.04 1.80 1.84 2cc3A1 ARG 210 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.55 2cc3A1 ARG 210 HG3 -0.02 -0.03 -0.12 -0.04 1.67 1.46 2cc3A1 ARG 210 HD2 -0.02 0.06 0.08 -0.04 3.22 3.29 2cc3A1 ARG 210 HD3 -0.04 0.08 0.08 -0.04 3.22 3.30 2cc3A1 LEU 211 H -0.03 0.47 -0.35 -0.55 8.37 7.91 2cc3A1 LEU 211 HA -0.01 0.00 0.28 -0.75 4.35 3.87 2cc3A1 LEU 211 HB2 -0.01 0.02 0.02 -0.04 1.64 1.63 2cc3A1 LEU 211 HB3 -0.00 0.14 -0.07 -0.04 1.64 1.67 2cc3A1 LEU 211 HG 0.01 0.01 -0.05 -0.04 1.64 1.57 2cc3A1 LEU 211 HD13 0.00 -0.02 0.01 -0.04 0.93 0.88 2cc3A1 LEU 211 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 2cc3A1 THR 212 H -0.04 0.40 -0.51 -0.55 8.28 7.59 2cc3A1 THR 212 HA 0.05 0.12 0.77 -0.75 4.39 4.58 2cc3A1 THR 212 HB 0.10 -0.04 0.10 -0.04 4.32 4.44 2cc3A1 THR 212 HG23 0.05 -0.01 -0.13 -0.04 1.22 1.09 2cc3A1 ASN 213 H -0.07 0.31 -0.28 -0.55 8.53 7.94 2cc3A1 ASN 213 HA 0.01 0.06 0.71 -0.75 4.76 4.78 2cc3A1 ASN 213 HB2 -0.77 0.06 -0.16 -0.04 2.88 1.97 2cc3A1 ASN 213 HB3 -0.31 0.09 0.06 -0.04 2.79 2.58 2cc3A1 ASN 213 HD21 -0.32 0.48 -0.01 -0.04 7.03 7.13 2cc3A1 ASN 213 HD22 -0.55 0.00 -0.06 -0.04 7.74 7.08 2cc3A1 PRO 214 HA -0.02 0.17 0.53 -0.51 4.44 4.62 2cc3A1 PRO 214 HB2 0.01 -0.03 -0.09 -0.04 2.28 2.12 2cc3A1 PRO 214 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 2cc3A1 PRO 214 HG2 0.03 -0.06 0.02 -0.04 2.03 1.98 2cc3A1 PRO 214 HG3 0.02 0.05 -0.02 -0.04 2.03 2.05 2cc3A1 PRO 214 HD2 0.05 0.18 -0.14 -0.04 3.68 3.73 2cc3A1 PRO 214 HD3 0.02 0.21 -0.26 -0.04 3.65 3.58 2cc3A1 GLY 215 H 0.01 0.08 -0.26 -0.55 8.43 7.71 2cc3A1 GLY 215 HA2 0.00 0.14 0.57 -0.51 4.01 4.21 2cc3A1 GLY 215 HA3 0.01 -0.05 0.21 -0.51 4.01 3.68 2cc3A1 GLY 216 H -0.05 0.31 -0.31 -0.55 8.43 7.84 2cc3A1 GLY 216 HA2 -0.07 0.07 0.18 -0.51 4.01 3.68 2cc3A1 GLY 216 HA3 -0.02 0.23 0.30 -0.51 4.01 4.00 2cc3A1 LEU 217 H -0.02 -0.04 -0.16 -0.55 8.37 7.60 2cc3A1 LEU 217 HA 0.07 0.24 0.58 -0.75 4.35 4.49 2cc3A1 LEU 217 HB2 0.14 -0.04 0.04 -0.04 1.64 1.75 2cc3A1 LEU 217 HB3 0.05 0.03 -0.11 -0.04 1.64 1.57 2cc3A1 LEU 217 HG 0.01 -0.10 -0.14 -0.04 1.64 1.36 2cc3A1 LEU 217 HD13 -0.22 -0.03 -0.05 -0.04 0.93 0.59 2cc3A1 LEU 217 HD23 0.07 0.02 -0.19 -0.04 0.89 0.74 2cc3A1 VAL 218 H 0.07 0.51 0.39 -0.55 8.24 8.66 2cc3A1 VAL 218 HA 0.03 0.46 0.91 -0.75 4.13 4.77 2cc3A1 VAL 218 HB 0.01 -0.17 0.02 -0.04 2.12 1.94 2cc3A1 VAL 218 HG13 -0.01 -0.01 -0.29 -0.04 0.97 0.62 2cc3A1 VAL 218 HG23 -0.03 0.04 -0.22 -0.04 0.95 0.70 2cc3A1 VAL 219 H -0.06 0.89 0.38 -0.55 8.24 8.91 2cc3A1 VAL 219 HA -0.02 0.15 1.07 -0.75 4.13 4.57 2cc3A1 VAL 219 HB -0.42 -0.01 0.11 -0.04 2.12 1.76 2cc3A1 VAL 219 HG13 -0.12 -0.01 -0.13 -0.04 0.97 0.67 2cc3A1 VAL 219 HG23 -0.81 0.02 -0.07 -0.04 0.95 0.05 2cc3A1 THR 220 H 0.01 0.45 0.33 -0.55 8.28 8.53 2cc3A1 THR 220 HA 0.01 0.02 0.65 -0.75 4.39 4.31 2cc3A1 THR 220 HB 0.00 -0.02 0.01 -0.04 4.32 4.28 2cc3A1 THR 220 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 2cc3A1 SER 221 H 0.04 0.39 0.25 -0.55 8.46 8.59 2cc3A1 SER 221 HA 0.07 0.09 0.34 -0.75 4.49 4.24 2cc3A1 SER 221 HB2 0.03 0.10 0.08 -0.04 3.95 4.12 2cc3A1 SER 221 HB3 0.03 -0.06 0.08 -0.04 3.93 3.94 2cc3A1 TYR 222 H 0.15 0.21 0.11 -0.55 8.29 8.21 2cc3A1 TYR 222 HA 0.05 0.33 0.96 -0.75 4.56 5.15 2cc3A1 TYR 222 HB2 0.04 0.01 -0.22 -0.04 3.06 2.85 2cc3A1 TYR 222 HB3 0.08 -0.03 0.05 -0.04 2.98 3.04 2cc3A1 TYR 222 HD2 0.07 -0.02 -0.15 -0.04 7.15 7.01 2cc3A1 TYR 222 HE2 0.07 -0.01 -0.16 -0.04 6.85 6.71 2cc3A1 GLN 223 H -0.32 0.53 0.35 -0.55 8.47 8.48 2cc3A1 GLN 223 HA -0.05 0.16 0.83 -0.75 4.36 4.56 2cc3A1 GLN 223 HB2 -0.05 -0.04 0.06 -0.04 2.15 2.07 2cc3A1 GLN 223 HB3 -0.02 0.05 0.04 -0.04 2.02 2.05 2cc3A1 GLN 223 HG2 0.01 0.00 -0.04 -0.04 2.40 2.34 2cc3A1 GLN 223 HG3 0.03 0.14 -0.06 -0.04 2.39 2.46 2cc3A1 GLN 223 HE21 0.04 -0.07 -0.06 -0.04 6.97 6.84 2cc3A1 GLN 223 HE22 0.05 0.11 -0.09 -0.04 7.69 7.72 2cc3A1 THR 224 H 0.01 0.26 0.20 -0.55 8.28 8.21 2cc3A1 THR 224 HA 0.03 0.28 0.99 -0.75 4.39 4.94 2cc3A1 THR 224 HB -0.07 0.00 -0.12 -0.04 4.32 4.10 2cc3A1 THR 224 HG23 0.15 0.01 -0.09 -0.04 1.22 1.25 2cc3A1 SER 225 H 0.21 0.46 0.22 -0.55 8.46 8.80 2cc3A1 SER 225 HA 0.04 0.14 0.91 -0.75 4.49 4.82 2cc3A1 SER 225 HB2 -0.06 0.07 -0.03 -0.04 3.95 3.89 2cc3A1 SER 225 HB3 -0.00 0.03 -0.05 -0.04 3.93 3.87 2cc3A1 GLU 226 H -0.52 0.16 0.11 -0.55 8.60 7.80 2cc3A1 GLU 226 HA -1.32 0.11 0.75 -0.75 4.29 3.08 2cc3A1 GLU 226 HB2 -2.66 -0.03 0.05 -0.04 2.09 -0.58 2cc3A1 GLU 226 HB3 -0.80 -0.01 0.05 -0.04 1.99 1.20 2cc3A1 GLU 226 HG2 -0.70 0.21 -0.02 -0.04 2.34 1.80 2cc3A1 GLU 226 HG3 -1.80 -0.03 -0.01 -0.04 2.34 0.47 2cc3A1 ASP 227 H -0.47 0.65 0.39 -0.55 8.40 8.43 2cc3A1 ASP 227 HA -0.18 -0.06 0.52 -0.75 4.63 4.16 2cc3A1 ASP 227 HB2 -0.20 -0.05 0.23 -0.04 2.71 2.64 2cc3A1 ASP 227 HB3 -0.13 0.09 0.04 -0.04 2.70 2.66 2cc3A1 THR 228 H -0.12 0.03 0.19 -0.55 8.28 7.83 2cc3A1 THR 228 HA -0.12 0.09 0.56 -0.75 4.39 4.17 2cc3A1 THR 228 HB -0.09 0.02 0.13 -0.04 4.32 4.34 2cc3A1 THR 228 HG23 -0.06 -0.02 -0.02 -0.04 1.22 1.08 2cc3A1 VAL 229 H -0.07 0.15 0.18 -0.55 8.24 7.95 2cc3A1 VAL 229 HA -0.05 0.22 0.98 -0.75 4.13 4.51 2cc3A1 VAL 229 HB -0.04 0.05 0.07 -0.04 2.12 2.16 2cc3A1 VAL 229 HG13 -0.08 0.02 -0.12 -0.04 0.97 0.76 2cc3A1 VAL 229 HG23 -0.04 -0.02 -0.14 -0.04 0.95 0.72 2cc3A1 SER 230 H -0.03 0.34 0.16 -0.55 8.46 8.38 2cc3A1 SER 230 HA -0.02 0.10 0.75 -0.75 4.49 4.56 2cc3A1 SER 230 HB2 -0.03 -0.00 -0.18 -0.04 3.95 3.69 2cc3A1 SER 230 HB3 -0.02 0.03 -0.04 -0.04 3.93 3.86 2cc3A1 ASN 231 H -0.02 0.10 0.04 -0.55 8.53 8.11 2cc3A1 ASN 231 HA -0.01 0.05 0.16 -0.75 4.76 4.21 2cc3A1 ASN 231 HB2 -0.01 0.01 0.09 -0.04 2.88 2.92 2cc3A1 ASN 231 HB3 -0.01 -0.03 0.03 -0.04 2.79 2.74 2cc3A1 ASN 231 HD21 -0.01 -0.06 0.11 -0.04 7.03 7.02 2cc3A1 ASN 231 HD22 -0.01 0.50 0.61 -0.04 7.74 8.80