============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 7 0.840 47.081 -3.674 7.532 -99.200 -91.000 TYR 21 0.840 51.456 -25.655 10.902 -99.200 -91.000 TYR 24 0.840 48.340 -36.855 7.986 -99.200 -91.000 TYR 31 0.840 53.266 -44.081 3.910 -99.200 -91.000 TYR 40 0.840 54.512 -49.692 9.934 -99.200 -91.000 PHE 46 1.000 48.651 -48.185 18.029 -99.200 -91.000 PHE 53 1.000 48.990 -37.149 18.999 -99.200 -91.000 HIS 54 0.900 46.948 -36.054 29.337 -99.200 -91.000 TYR 56 0.840 54.415 -30.926 24.024 -99.200 -91.000 TYR 63 0.840 39.737 -39.213 20.305 -99.200 -91.000 PHE 78 1.000 45.229 -39.313 16.399 -99.200 -91.000 TYR 87 0.840 56.757 -23.286 13.239 -99.200 -91.000 PHE 107 1.000 51.942 -32.282 13.277 -99.200 -91.000 TYR 115 0.840 41.266 -12.233 15.416 -99.200 -91.000 PHE 120 1.000 43.833 -3.439 19.675 -99.200 -91.000 PHE 124 1.000 34.080 -1.254 16.605 -99.200 -91.000 HIS 131 0.900 31.256 -22.208 6.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zc3A1 ALA 74 HA -0.01 -0.10 0.20 -0.75 4.34 3.67 2zc3A1 ALA 74 HB3 -0.01 0.04 -0.13 -0.04 1.41 1.28 2zc3A1 LYS 75 H -0.01 0.07 0.09 -0.55 8.42 8.01 2zc3A1 LYS 75 HA -0.02 0.03 0.63 -0.75 4.32 4.21 2zc3A1 LYS 75 HB2 -0.02 -0.02 0.10 -0.04 1.87 1.89 2zc3A1 LYS 75 HB3 -0.02 -0.02 0.09 -0.04 1.79 1.80 2zc3A1 LYS 75 HG2 -0.03 0.22 -0.22 -0.04 1.46 1.38 2zc3A1 LYS 75 HG3 -0.03 -0.05 0.06 -0.04 1.46 1.39 2zc3A1 LYS 75 HD2 -0.02 -0.03 0.00 -0.04 1.69 1.61 2zc3A1 LYS 75 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.55 2zc3A1 LYS 75 HE2 -0.04 0.04 0.02 -0.04 2.99 2.96 2zc3A1 LYS 75 HE3 -0.04 -0.00 0.03 -0.04 2.99 2.94 2zc3A1 ARG 76 H -0.04 0.05 0.19 -0.55 8.46 8.11 2zc3A1 ARG 76 HA -0.03 0.19 0.77 -0.75 4.34 4.52 2zc3A1 ARG 76 HB2 -0.03 -0.02 0.07 -0.04 1.90 1.88 2zc3A1 ARG 76 HB3 -0.05 -0.11 0.07 -0.04 1.80 1.66 2zc3A1 ARG 76 HG2 -0.05 0.21 -0.21 -0.04 1.67 1.58 2zc3A1 ARG 76 HG3 -0.03 0.03 -0.23 -0.04 1.67 1.40 2zc3A1 ARG 76 HD2 -0.03 -0.02 -0.20 -0.04 3.22 2.94 2zc3A1 ARG 76 HD3 -0.05 -0.08 -0.16 -0.04 3.22 2.88 2zc3A1 GLY 77 H -0.03 0.74 0.28 -0.55 8.43 8.88 2zc3A1 GLY 77 HA2 -0.03 -0.04 0.34 -0.51 4.01 3.77 2zc3A1 GLY 77 HA3 -0.03 0.08 0.34 -0.51 4.01 3.89 2zc3A1 THR 78 H -0.09 0.07 0.18 -0.55 8.28 7.89 2zc3A1 THR 78 HA -0.24 0.25 0.78 -0.75 4.39 4.43 2zc3A1 THR 78 HB -0.69 -0.05 0.07 -0.04 4.32 3.62 2zc3A1 THR 78 HG23 -0.78 0.01 -0.14 -0.04 1.22 0.27 2zc3A1 ILE 79 H -0.22 0.55 0.35 -0.55 8.25 8.39 2zc3A1 ILE 79 HA -0.07 0.17 0.92 -0.75 4.18 4.45 2zc3A1 ILE 79 HB -0.05 -0.14 0.23 -0.04 1.89 1.88 2zc3A1 ILE 79 HG12 -0.03 0.04 -0.05 -0.04 1.49 1.41 2zc3A1 ILE 79 HG13 -0.07 0.08 -0.07 -0.04 1.21 1.10 2zc3A1 ILE 79 HG23 0.03 0.01 -0.08 -0.04 0.93 0.84 2zc3A1 ILE 79 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 2zc3A1 TYR 80 H 0.09 0.21 0.06 -0.55 8.29 8.10 2zc3A1 TYR 80 HA 0.01 0.13 0.77 -0.75 4.56 4.71 2zc3A1 TYR 80 HB2 0.01 0.01 -0.01 -0.04 3.06 3.03 2zc3A1 TYR 80 HB3 0.01 0.01 0.01 -0.04 2.98 2.97 2zc3A1 TYR 80 HD2 -0.01 -0.00 -0.47 -0.04 7.15 6.63 2zc3A1 TYR 80 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.78 2zc3A1 ASP 81 H 0.20 0.52 0.16 -0.55 8.40 8.72 2zc3A1 ASP 81 HA 0.15 0.20 0.75 -0.75 4.63 4.97 2zc3A1 ASP 81 HB2 0.16 -0.01 0.16 -0.04 2.71 2.97 2zc3A1 ASP 81 HB3 0.16 0.15 0.06 -0.04 2.70 3.03 2zc3A1 ARG 82 H 0.08 0.16 0.12 -0.55 8.46 8.27 2zc3A1 ARG 82 HA 0.05 0.13 0.26 -0.75 4.34 4.03 2zc3A1 ARG 82 HB2 0.03 0.06 0.05 -0.04 1.90 2.00 2zc3A1 ARG 82 HB3 0.05 0.03 0.11 -0.04 1.80 1.95 2zc3A1 ARG 82 HG2 0.06 -0.06 0.11 -0.04 1.67 1.74 2zc3A1 ARG 82 HG3 0.04 0.01 -0.03 -0.04 1.67 1.65 2zc3A1 ARG 82 HD2 0.03 0.00 0.01 -0.04 3.22 3.23 2zc3A1 ARG 82 HD3 0.02 0.03 -0.02 -0.04 3.22 3.22 2zc3A1 ASN 83 H 0.04 -0.02 -0.30 -0.55 8.53 7.70 2zc3A1 ASN 83 HA -0.02 0.26 0.77 -0.75 4.76 5.03 2zc3A1 ASN 83 HB2 0.02 -0.05 0.00 -0.04 2.88 2.80 2zc3A1 ASN 83 HB3 -0.00 0.06 0.13 -0.04 2.79 2.94 2zc3A1 ASN 83 HD21 0.02 0.02 -0.02 -0.04 7.03 7.01 2zc3A1 ASN 83 HD22 0.03 0.01 -0.01 -0.04 7.74 7.72 2zc3A1 GLY 84 H -0.01 0.48 -0.30 -0.55 8.43 8.06 2zc3A1 GLY 84 HA2 -0.39 0.05 0.21 -0.51 4.01 3.37 2zc3A1 GLY 84 HA3 -0.26 0.14 0.52 -0.51 4.01 3.90 2zc3A1 VAL 85 H 0.06 -0.08 -0.22 -0.55 8.24 7.45 2zc3A1 VAL 85 HA 0.07 0.21 0.63 -0.75 4.13 4.29 2zc3A1 VAL 85 HB 0.07 -0.16 0.06 -0.04 2.12 2.04 2zc3A1 VAL 85 HG13 -0.01 0.05 -0.13 -0.04 0.97 0.84 2zc3A1 VAL 85 HG23 0.03 0.01 -0.06 -0.04 0.95 0.88 2zc3A1 PRO 86 HA -0.05 0.06 0.41 -0.51 4.44 4.35 2zc3A1 PRO 86 HB2 -0.10 0.02 -0.14 -0.04 2.28 2.02 2zc3A1 PRO 86 HB3 -0.06 0.04 0.01 -0.04 2.02 1.97 2zc3A1 PRO 86 HG2 -0.02 0.01 0.06 -0.04 2.03 2.04 2zc3A1 PRO 86 HG3 0.04 0.05 0.06 -0.04 2.03 2.13 2zc3A1 PRO 86 HD2 0.04 0.04 0.21 -0.04 3.68 3.93 2zc3A1 PRO 86 HD3 0.15 0.29 0.27 -0.04 3.65 4.32 2zc3A1 ILE 87 H -0.12 0.74 0.41 -0.55 8.25 8.73 2zc3A1 ILE 87 HA -0.14 0.10 0.87 -0.75 4.18 4.26 2zc3A1 ILE 87 HB 0.04 0.07 -0.03 -0.04 1.89 1.93 2zc3A1 ILE 87 HG12 -0.06 -0.03 -0.17 -0.04 1.49 1.19 2zc3A1 ILE 87 HG13 0.03 0.04 -0.39 -0.04 1.21 0.86 2zc3A1 ILE 87 HG23 0.15 -0.02 -0.10 -0.04 0.93 0.91 2zc3A1 ILE 87 HD13 0.25 0.00 -0.30 -0.04 0.88 0.78 2zc3A1 ALA 88 H -0.15 0.39 0.33 -0.55 8.40 8.43 2zc3A1 ALA 88 HA -0.42 0.36 0.93 -0.75 4.34 4.47 2zc3A1 ALA 88 HB3 -0.13 -0.02 0.04 -0.04 1.41 1.26 2zc3A1 GLU 89 H -0.34 0.62 0.31 -0.55 8.60 8.65 2zc3A1 GLU 89 HA -0.20 0.16 0.81 -0.75 4.29 4.31 2zc3A1 GLU 89 HB2 -0.14 0.06 0.07 -0.04 2.09 2.04 2zc3A1 GLU 89 HB3 -0.21 -0.01 -0.16 -0.04 1.99 1.57 2zc3A1 GLU 89 HG2 -0.16 0.02 -0.11 -0.04 2.34 2.05 2zc3A1 GLU 89 HG3 -0.13 0.01 -0.15 -0.04 2.34 2.03 2zc3A1 ASP 90 H -0.12 0.20 0.17 -0.55 8.40 8.10 2zc3A1 ASP 90 HA -0.11 0.08 0.61 -0.75 4.63 4.46 2zc3A1 ASP 90 HB2 -0.07 -0.00 0.19 -0.04 2.71 2.79 2zc3A1 ASP 90 HB3 -0.06 0.05 0.09 -0.04 2.70 2.73 2zc3A1 ALA 91 H -0.08 0.74 0.48 -0.55 8.40 8.99 2zc3A1 ALA 91 HA -0.06 0.14 0.69 -0.75 4.34 4.35 2zc3A1 ALA 91 HB3 -0.06 -0.02 0.03 -0.04 1.41 1.32 2zc3A1 THR 92 H -0.06 0.17 0.16 -0.55 8.28 8.00 2zc3A1 THR 92 HA -0.16 0.29 1.13 -0.75 4.39 4.90 2zc3A1 THR 92 HB -0.11 -0.07 0.10 -0.04 4.32 4.21 2zc3A1 THR 92 HG23 -0.41 0.03 -0.07 -0.04 1.22 0.73 2zc3A1 SER 93 H -0.21 0.59 0.21 -0.55 8.46 8.51 2zc3A1 SER 93 HA -0.13 0.21 0.85 -0.75 4.49 4.66 2zc3A1 SER 93 HB2 -0.00 -0.01 -0.15 -0.04 3.95 3.75 2zc3A1 SER 93 HB3 -0.04 -0.04 -0.13 -0.04 3.93 3.68 2zc3A1 TYR 94 H 0.13 0.67 0.21 -0.55 8.29 8.74 2zc3A1 TYR 94 HA 0.10 0.29 1.09 -0.75 4.56 5.28 2zc3A1 TYR 94 HB2 -0.03 -0.04 -0.09 -0.04 3.06 2.86 2zc3A1 TYR 94 HB3 0.11 0.05 -0.06 -0.04 2.98 3.04 2zc3A1 TYR 94 HD2 0.03 0.11 -0.30 -0.04 7.15 6.96 2zc3A1 TYR 94 HE2 0.11 -0.05 -0.10 -0.04 6.85 6.77 2zc3A1 ASN 95 H 0.29 0.73 0.25 -0.55 8.53 9.25 2zc3A1 ASN 95 HA 0.17 0.32 1.15 -0.75 4.76 5.65 2zc3A1 ASN 95 HB2 0.15 -0.07 0.04 -0.04 2.88 2.95 2zc3A1 ASN 95 HB3 0.11 0.05 0.01 -0.04 2.79 2.92 2zc3A1 ASN 95 HD21 0.03 0.05 -0.45 -0.04 7.03 6.62 2zc3A1 ASN 95 HD22 0.08 -0.05 -0.28 -0.04 7.74 7.46 2zc3A1 VAL 96 H 0.12 0.66 0.33 -0.55 8.24 8.80 2zc3A1 VAL 96 HA -0.39 0.21 0.71 -0.75 4.13 3.91 2zc3A1 VAL 96 HB -0.07 -0.01 0.08 -0.04 2.12 2.08 2zc3A1 VAL 96 HG13 -0.13 0.00 0.03 -0.04 0.97 0.83 2zc3A1 VAL 96 HG23 -0.55 0.01 -0.00 -0.04 0.95 0.37 2zc3A1 TYR 97 H -0.37 0.62 0.39 -0.55 8.29 8.37 2zc3A1 TYR 97 HA 0.14 0.06 0.46 -0.75 4.56 4.48 2zc3A1 TYR 97 HB2 -0.05 0.12 0.10 -0.04 3.06 3.18 2zc3A1 TYR 97 HB3 -0.02 0.04 -0.03 -0.04 2.98 2.92 2zc3A1 TYR 97 HD2 -0.04 0.06 -0.26 -0.04 7.15 6.87 2zc3A1 TYR 97 HE2 -0.02 -0.00 -0.24 -0.04 6.85 6.55 2zc3A1 ALA 98 H 0.17 0.84 0.37 -0.55 8.40 9.24 2zc3A1 ALA 98 HA -0.04 0.25 1.00 -0.75 4.34 4.80 2zc3A1 ALA 98 HB3 0.17 -0.00 -0.09 -0.04 1.41 1.45 2zc3A1 VAL 99 H -0.04 0.56 0.30 -0.55 8.24 8.51 2zc3A1 VAL 99 HA -0.02 0.15 1.15 -0.75 4.13 4.65 2zc3A1 VAL 99 HB -0.13 0.02 0.39 -0.04 2.12 2.37 2zc3A1 VAL 99 HG13 -0.42 0.02 0.11 -0.04 0.97 0.64 2zc3A1 VAL 99 HG23 -0.20 0.02 0.05 -0.04 0.95 0.79 2zc3A1 ILE 100 H 0.00 0.33 0.10 -0.55 8.25 8.13 2zc3A1 ILE 100 HA 0.16 0.18 0.91 -0.75 4.18 4.67 2zc3A1 ILE 100 HB 0.12 0.01 0.17 -0.04 1.89 2.16 2zc3A1 ILE 100 HG12 -0.01 -0.14 -0.19 -0.04 1.49 1.11 2zc3A1 ILE 100 HG13 0.01 0.11 -0.20 -0.04 1.21 1.08 2zc3A1 ILE 100 HG23 0.09 0.03 -0.10 -0.04 0.93 0.91 2zc3A1 ILE 100 HD13 0.01 0.01 -0.06 -0.04 0.88 0.79 2zc3A1 ASP 101 H -0.03 0.16 0.04 -0.55 8.40 8.03 2zc3A1 ASP 101 HA -0.06 0.04 0.58 -0.75 4.63 4.44 2zc3A1 ASP 101 HB2 -0.01 0.15 0.26 -0.04 2.71 3.06 2zc3A1 ASP 101 HB3 0.06 0.00 0.16 -0.04 2.70 2.88 2zc3A1 GLU 102 H -0.17 0.16 0.24 -0.55 8.60 8.29 2zc3A1 GLU 102 HA -1.18 0.13 0.29 -0.75 4.29 2.78 2zc3A1 GLU 102 HB2 -0.15 -0.03 0.06 -0.04 2.09 1.94 2zc3A1 GLU 102 HB3 -0.20 0.00 0.10 -0.04 1.99 1.85 2zc3A1 GLU 102 HG2 -0.14 0.18 0.09 -0.04 2.34 2.42 2zc3A1 GLU 102 HG3 -0.08 -0.02 0.14 -0.04 2.34 2.34 2zc3A1 ASN 103 H -0.13 0.01 -0.29 -0.55 8.53 7.58 2zc3A1 ASN 103 HA -0.05 0.22 0.68 -0.75 4.76 4.85 2zc3A1 ASN 103 HB2 -0.02 -0.02 -0.00 -0.04 2.88 2.80 2zc3A1 ASN 103 HB3 -0.02 0.04 0.13 -0.04 2.79 2.90 2zc3A1 ASN 103 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.95 2zc3A1 ASN 103 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.69 2zc3A1 TYR 104 H -0.02 0.36 -0.54 -0.55 8.29 7.54 2zc3A1 TYR 104 HA 0.02 0.08 0.60 -0.75 4.56 4.51 2zc3A1 TYR 104 HB2 0.00 -0.11 0.06 -0.04 3.06 2.97 2zc3A1 TYR 104 HB3 0.12 0.07 0.06 -0.04 2.98 3.18 2zc3A1 TYR 104 HD2 0.07 0.01 -0.04 -0.04 7.15 7.14 2zc3A1 TYR 104 HE2 0.05 -0.03 -0.02 -0.04 6.85 6.80 2zc3A1 LYS 105 H -0.09 0.35 0.15 -0.55 8.42 8.28 2zc3A1 LYS 105 HA 0.11 0.18 0.83 -0.75 4.32 4.68 2zc3A1 LYS 105 HB2 0.01 0.02 -0.05 -0.04 1.87 1.81 2zc3A1 LYS 105 HB3 0.04 -0.14 -0.19 -0.04 1.79 1.46 2zc3A1 LYS 105 HG2 0.17 0.02 -0.30 -0.04 1.46 1.31 2zc3A1 LYS 105 HG3 0.17 -0.11 -0.67 -0.04 1.46 0.81 2zc3A1 LYS 105 HD2 0.04 -0.04 -0.07 -0.04 1.69 1.58 2zc3A1 LYS 105 HD3 0.06 0.10 -0.02 -0.04 1.68 1.77 2zc3A1 LYS 105 HE2 0.17 -0.04 -0.06 -0.04 2.99 3.02 2zc3A1 LYS 105 HE3 0.11 0.19 0.00 -0.04 2.99 3.25 2zc3A1 SER 106 H 0.02 0.37 0.04 -0.55 8.46 8.34 2zc3A1 SER 106 HA -0.04 0.17 0.36 -0.75 4.49 4.21 2zc3A1 SER 106 HB2 -0.00 -0.05 0.18 -0.04 3.95 4.04 2zc3A1 SER 106 HB3 0.01 0.15 0.03 -0.04 3.93 4.09 2zc3A1 ALA 107 H -0.02 0.13 0.15 -0.55 8.40 8.11 2zc3A1 ALA 107 HA -0.02 0.17 0.50 -0.75 4.34 4.23 2zc3A1 ALA 107 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2zc3A1 THR 108 H -0.00 -0.01 -0.07 -0.55 8.28 7.65 2zc3A1 THR 108 HA -0.00 0.13 0.44 -0.75 4.39 4.20 2zc3A1 THR 108 HB 0.00 -0.16 -0.01 -0.04 4.32 4.12 2zc3A1 THR 108 HG23 0.00 0.03 -0.02 -0.04 1.22 1.18 2zc3A1 GLY 109 H 0.00 -0.16 -0.44 -0.55 8.43 7.29 2zc3A1 GLY 109 HA2 0.01 0.16 0.14 -0.51 4.01 3.81 2zc3A1 GLY 109 HA3 0.01 0.20 0.75 -0.51 4.01 4.46 2zc3A1 LYS 110 H 0.01 -0.17 0.02 -0.55 8.42 7.73 2zc3A1 LYS 110 HA 0.02 0.18 0.46 -0.75 4.32 4.22 2zc3A1 LYS 110 HB2 0.01 -0.11 0.07 -0.04 1.87 1.80 2zc3A1 LYS 110 HB3 0.00 0.10 0.07 -0.04 1.79 1.92 2zc3A1 LYS 110 HG2 0.00 0.07 -0.03 -0.04 1.46 1.46 2zc3A1 LYS 110 HG3 0.00 -0.05 -0.02 -0.04 1.46 1.35 2zc3A1 LYS 110 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 2zc3A1 LYS 110 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 2zc3A1 LYS 110 HE2 -0.01 -0.07 0.10 -0.04 2.99 2.96 2zc3A1 LYS 110 HE3 -0.01 0.02 0.04 -0.04 2.99 3.00 2zc3A1 ILE 111 H -0.01 0.11 0.16 -0.55 8.25 7.96 2zc3A1 ILE 111 HA 0.04 0.14 0.41 -0.75 4.18 4.01 2zc3A1 ILE 111 HB -0.13 0.01 0.18 -0.04 1.89 1.91 2zc3A1 ILE 111 HG12 -0.09 0.06 0.06 -0.04 1.49 1.48 2zc3A1 ILE 111 HG13 -0.03 -0.12 0.17 -0.04 1.21 1.19 2zc3A1 ILE 111 HG23 -0.61 -0.02 0.03 -0.04 0.93 0.29 2zc3A1 ILE 111 HD13 -0.08 0.01 0.08 -0.04 0.88 0.85 2zc3A1 LEU 112 H 0.25 0.46 0.26 -0.55 8.37 8.80 2zc3A1 LEU 112 HA 0.10 0.09 0.76 -0.75 4.35 4.54 2zc3A1 LEU 112 HB2 0.33 0.25 -0.13 -0.04 1.64 2.05 2zc3A1 LEU 112 HB3 0.37 -0.07 0.13 -0.04 1.64 2.03 2zc3A1 LEU 112 HG 0.07 -0.05 -0.33 -0.04 1.64 1.29 2zc3A1 LEU 112 HD13 0.03 -0.01 -0.24 -0.04 0.93 0.67 2zc3A1 LEU 112 HD23 0.07 0.03 -0.04 -0.04 0.89 0.92 2zc3A1 TYR 113 H -0.15 0.15 -0.06 -0.55 8.29 7.67 2zc3A1 TYR 113 HA 0.02 0.12 0.74 -0.75 4.56 4.69 2zc3A1 TYR 113 HB2 0.05 0.06 -0.06 -0.04 3.06 3.07 2zc3A1 TYR 113 HB3 0.10 0.07 -0.17 -0.04 2.98 2.94 2zc3A1 TYR 113 HD2 0.09 0.19 -0.26 -0.04 7.15 7.13 2zc3A1 TYR 113 HE2 0.03 -0.04 -0.09 -0.04 6.85 6.72 2zc3A1 VAL 114 H 0.18 0.53 0.29 -0.55 8.24 8.68 2zc3A1 VAL 114 HA 0.03 0.09 0.66 -0.75 4.13 4.16 2zc3A1 VAL 114 HB 0.20 0.00 0.05 -0.04 2.12 2.33 2zc3A1 VAL 114 HG13 0.15 -0.01 -0.15 -0.04 0.97 0.92 2zc3A1 VAL 114 HG23 0.02 0.05 0.00 -0.04 0.95 0.99 2zc3A1 GLU 115 H -0.01 0.14 0.23 -0.55 8.60 8.42 2zc3A1 GLU 115 HA 0.10 0.20 0.64 -0.75 4.29 4.48 2zc3A1 GLU 115 HB2 -0.07 -0.02 0.14 -0.04 2.09 2.10 2zc3A1 GLU 115 HB3 -0.06 -0.06 0.09 -0.04 1.99 1.92 2zc3A1 GLU 115 HG2 -0.27 0.06 -0.02 -0.04 2.34 2.06 2zc3A1 GLU 115 HG3 -0.27 0.12 0.08 -0.04 2.34 2.23 2zc3A1 LYS 116 H -0.12 0.24 0.18 -0.55 8.42 8.17 2zc3A1 LYS 116 HA -1.62 0.11 0.29 -0.75 4.32 2.34 2zc3A1 LYS 116 HB2 -0.23 -0.01 0.10 -0.04 1.87 1.70 2zc3A1 LYS 116 HB3 -0.45 0.02 0.14 -0.04 1.79 1.46 2zc3A1 LYS 116 HG2 -0.45 0.08 0.06 -0.04 1.46 1.11 2zc3A1 LYS 116 HG3 -0.14 0.01 0.12 -0.04 1.46 1.42 2zc3A1 LYS 116 HD2 -0.08 -0.03 0.05 -0.04 1.69 1.59 2zc3A1 LYS 116 HD3 -0.13 -0.01 0.04 -0.04 1.68 1.54 2zc3A1 LYS 116 HE2 0.02 0.09 0.04 -0.04 2.99 3.10 2zc3A1 LYS 116 HE3 0.01 0.01 0.05 -0.04 2.99 3.02 2zc3A1 THR 117 H -0.14 0.03 -0.75 -0.55 8.28 6.86 2zc3A1 THR 117 HA -0.11 0.19 0.80 -0.75 4.39 4.51 2zc3A1 THR 117 HB -0.05 0.04 0.13 -0.04 4.32 4.40 2zc3A1 THR 117 HG23 -0.07 0.00 -0.05 -0.04 1.22 1.06 2zc3A1 GLN 118 H -0.03 0.79 0.04 -0.55 8.47 8.73 2zc3A1 GLN 118 HA 0.01 0.19 0.90 -0.75 4.36 4.71 2zc3A1 GLN 118 HB2 0.06 0.10 0.15 -0.04 2.15 2.42 2zc3A1 GLN 118 HB3 0.02 -0.04 0.12 -0.04 2.02 2.08 2zc3A1 GLN 118 HG2 -0.02 0.09 0.03 -0.04 2.40 2.46 2zc3A1 GLN 118 HG3 -0.03 -0.08 -0.16 -0.04 2.39 2.08 2zc3A1 GLN 118 HE21 -0.05 0.11 0.18 -0.04 6.97 7.17 2zc3A1 GLN 118 HE22 -0.03 0.13 -0.05 -0.04 7.69 7.69 2zc3A1 PHE 119 H 0.19 0.21 -0.17 -0.55 8.34 8.01 2zc3A1 PHE 119 HA -0.07 0.08 0.27 -0.75 4.62 4.15 2zc3A1 PHE 119 HB2 -0.02 0.08 0.03 -0.04 3.15 3.20 2zc3A1 PHE 119 HB3 -0.02 -0.01 -0.08 -0.04 3.06 2.90 2zc3A1 PHE 119 HD2 -0.01 -0.06 -0.11 -0.04 7.28 7.06 2zc3A1 PHE 119 HE2 0.02 0.08 -0.32 -0.04 7.38 7.12 2zc3A1 PHE 119 HZ 0.02 0.18 -0.07 -0.04 7.32 7.41 2zc3A1 ASN 120 H 0.09 0.17 -0.32 -0.55 8.53 7.92 2zc3A1 ASN 120 HA 0.02 0.07 0.44 -0.75 4.76 4.53 2zc3A1 ASN 120 HB2 0.02 0.06 0.00 -0.04 2.88 2.91 2zc3A1 ASN 120 HB3 0.00 0.03 -0.05 -0.04 2.79 2.73 2zc3A1 ASN 120 HD21 0.02 0.02 -0.03 -0.04 7.03 6.99 2zc3A1 ASN 120 HD22 0.00 -0.00 -0.02 -0.04 7.74 7.68 2zc3A1 LYS 121 H 0.00 0.21 -0.25 -0.55 8.42 7.83 2zc3A1 LYS 121 HA -0.02 0.05 0.50 -0.75 4.32 4.09 2zc3A1 LYS 121 HB2 -0.01 0.00 0.10 -0.04 1.87 1.92 2zc3A1 LYS 121 HB3 -0.02 0.14 0.13 -0.04 1.79 2.00 2zc3A1 LYS 121 HG2 -0.02 0.09 0.02 -0.04 1.46 1.51 2zc3A1 LYS 121 HG3 -0.03 -0.03 -0.15 -0.04 1.46 1.22 2zc3A1 LYS 121 HD2 -0.01 -0.08 0.10 -0.04 1.69 1.66 2zc3A1 LYS 121 HD3 -0.00 0.03 0.03 -0.04 1.68 1.70 2zc3A1 LYS 121 HE2 0.00 0.09 -0.01 -0.04 2.99 3.03 2zc3A1 LYS 121 HE3 0.02 -0.08 -0.02 -0.04 2.99 2.86 2zc3A1 VAL 122 H -0.10 0.44 -0.19 -0.55 8.24 7.84 2zc3A1 VAL 122 HA -0.34 0.05 0.46 -0.75 4.13 3.55 2zc3A1 VAL 122 HB -0.34 0.13 0.06 -0.04 2.12 1.94 2zc3A1 VAL 122 HG13 -1.13 -0.01 -0.16 -0.04 0.97 -0.38 2zc3A1 VAL 122 HG23 -0.17 0.06 -0.06 -0.04 0.95 0.74 2zc3A1 ALA 123 H -0.16 0.47 -0.13 -0.55 8.40 8.03 2zc3A1 ALA 123 HA -0.10 -0.02 0.33 -0.75 4.34 3.80 2zc3A1 ALA 123 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 2zc3A1 GLU 124 H -0.04 0.44 -0.29 -0.55 8.60 8.17 2zc3A1 GLU 124 HA 0.02 0.01 0.45 -0.75 4.29 4.02 2zc3A1 GLU 124 HB2 -0.01 0.11 0.19 -0.04 2.09 2.34 2zc3A1 GLU 124 HB3 0.02 0.02 -0.04 -0.04 1.99 1.96 2zc3A1 GLU 124 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.28 2zc3A1 GLU 124 HG3 -0.02 0.01 0.03 -0.04 2.34 2.31 2zc3A1 VAL 125 H 0.02 0.51 -0.08 -0.55 8.24 8.13 2zc3A1 VAL 125 HA 0.22 0.02 0.38 -0.75 4.13 3.99 2zc3A1 VAL 125 HB 0.04 0.11 0.19 -0.04 2.12 2.42 2zc3A1 VAL 125 HG13 0.25 -0.01 -0.07 -0.04 0.97 1.10 2zc3A1 VAL 125 HG23 0.07 0.04 0.04 -0.04 0.95 1.05 2zc3A1 PHE 126 H 0.18 0.70 -0.11 -0.55 8.34 8.55 2zc3A1 PHE 126 HA 0.04 0.01 0.37 -0.75 4.62 4.28 2zc3A1 PHE 126 HB2 -0.07 0.10 0.01 -0.04 3.15 3.15 2zc3A1 PHE 126 HB3 -0.06 -0.07 -0.09 -0.04 3.06 2.79 2zc3A1 PHE 126 HD2 -0.32 -0.07 -0.15 -0.04 7.28 6.70 2zc3A1 PHE 126 HE2 -1.09 -0.01 -0.13 -0.04 7.38 6.12 2zc3A1 PHE 126 HZ -0.33 0.02 -0.13 -0.04 7.32 6.83 2zc3A1 HIS 127 H 0.24 0.46 -0.40 -0.55 8.41 8.16 2zc3A1 HIS 127 HA 0.06 -0.03 0.59 -0.75 4.63 4.50 2zc3A1 HIS 127 HB2 0.05 0.04 0.14 -0.04 3.26 3.45 2zc3A1 HIS 127 HB3 0.03 0.16 0.21 -0.04 3.20 3.55 2zc3A1 HIS 127 HD2 -0.02 0.02 -0.21 -0.04 6.97 6.72 2zc3A1 HIS 127 HE1 0.01 -0.07 -0.01 -0.04 7.75 7.64 2zc3A1 LYS 128 H 0.12 0.44 -0.07 -0.55 8.42 8.36 2zc3A1 LYS 128 HA -0.07 0.07 0.44 -0.75 4.32 4.01 2zc3A1 LYS 128 HB2 -0.05 0.03 0.11 -0.04 1.87 1.92 2zc3A1 LYS 128 HB3 -0.36 0.05 0.09 -0.04 1.79 1.52 2zc3A1 LYS 128 HG2 -0.47 -0.00 0.00 -0.04 1.46 0.95 2zc3A1 LYS 128 HG3 -0.15 -0.03 0.05 -0.04 1.46 1.29 2zc3A1 LYS 128 HD2 -0.13 -0.01 -0.02 -0.04 1.69 1.49 2zc3A1 LYS 128 HD3 -0.58 0.01 -0.04 -0.04 1.68 1.02 2zc3A1 LYS 128 HE2 -0.23 -0.01 -0.01 -0.04 2.99 2.70 2zc3A1 LYS 128 HE3 -0.10 -0.01 -0.00 -0.04 2.99 2.83 2zc3A1 TYR 129 H 0.14 0.32 -0.07 -0.55 8.29 8.13 2zc3A1 TYR 129 HA -0.00 0.20 0.84 -0.75 4.56 4.84 2zc3A1 TYR 129 HB2 0.03 0.06 0.03 -0.04 3.06 3.14 2zc3A1 TYR 129 HB3 -0.01 -0.06 0.04 -0.04 2.98 2.91 2zc3A1 TYR 129 HD2 0.03 0.10 0.03 -0.04 7.15 7.27 2zc3A1 TYR 129 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2zc3A1 LEU 130 H 0.07 0.25 -0.03 -0.55 8.37 8.10 2zc3A1 LEU 130 HA 0.00 0.20 0.91 -0.75 4.35 4.71 2zc3A1 LEU 130 HB2 -0.07 0.13 0.12 -0.04 1.64 1.77 2zc3A1 LEU 130 HB3 -0.07 0.08 0.10 -0.04 1.64 1.71 2zc3A1 LEU 130 HG -0.06 -0.11 -0.18 -0.04 1.64 1.25 2zc3A1 LEU 130 HD13 -0.52 -0.01 -0.03 -0.04 0.93 0.33 2zc3A1 LEU 130 HD23 -0.01 0.08 -0.04 -0.04 0.89 0.87 2zc3A1 ASP 131 H -0.06 0.10 -0.22 -0.55 8.40 7.67 2zc3A1 ASP 131 HA -0.25 0.25 0.35 -0.75 4.63 4.22 2zc3A1 ASP 131 HB2 -0.08 -0.00 -0.14 -0.04 2.71 2.45 2zc3A1 ASP 131 HB3 -0.06 0.10 0.11 -0.04 2.70 2.80 2zc3A1 MET 132 H -0.01 0.29 -0.10 -0.55 8.47 8.10 2zc3A1 MET 132 HA 0.02 0.11 0.68 -0.75 4.52 4.58 2zc3A1 MET 132 HB2 0.15 0.00 -0.30 -0.04 2.15 1.96 2zc3A1 MET 132 HB3 0.21 -0.01 -0.20 -0.04 2.03 2.00 2zc3A1 MET 132 HG2 0.08 -0.05 -0.09 -0.04 2.63 2.53 2zc3A1 MET 132 HG3 0.01 0.14 -0.24 -0.04 2.56 2.42 2zc3A1 MET 132 HE3 -0.02 0.06 -0.21 -0.04 2.10 1.89 2zc3A1 GLU 133 H 0.07 0.15 0.12 -0.55 8.60 8.39 2zc3A1 GLU 133 HA 0.17 0.11 0.61 -0.75 4.29 4.42 2zc3A1 GLU 133 HB2 0.05 0.14 0.14 -0.04 2.09 2.38 2zc3A1 GLU 133 HB3 0.13 -0.05 0.16 -0.04 1.99 2.19 2zc3A1 GLU 133 HG2 0.09 0.08 0.01 -0.04 2.34 2.48 2zc3A1 GLU 133 HG3 0.13 -0.34 -0.12 -0.04 2.34 1.97 2zc3A1 GLU 134 H 0.17 0.22 0.17 -0.55 8.60 8.61 2zc3A1 GLU 134 HA 0.11 0.14 0.32 -0.75 4.29 4.10 2zc3A1 GLU 134 HB2 0.02 -0.03 0.11 -0.04 2.09 2.16 2zc3A1 GLU 134 HB3 0.02 0.01 -0.04 -0.04 1.99 1.93 2zc3A1 GLU 134 HG2 0.05 0.17 -0.11 -0.04 2.34 2.42 2zc3A1 GLU 134 HG3 -0.09 0.05 0.05 -0.04 2.34 2.31 2zc3A1 SER 135 H 0.09 0.11 -0.14 -0.55 8.46 7.98 2zc3A1 SER 135 HA 0.06 0.12 0.41 -0.75 4.49 4.32 2zc3A1 SER 135 HB2 0.06 0.07 0.02 -0.04 3.95 4.06 2zc3A1 SER 135 HB3 0.05 0.03 0.05 -0.04 3.93 4.03 2zc3A1 TYR 136 H 0.23 0.10 -0.35 -0.55 8.29 7.72 2zc3A1 TYR 136 HA 0.06 0.09 0.51 -0.75 4.56 4.47 2zc3A1 TYR 136 HB2 0.06 -0.02 0.06 -0.04 3.06 3.12 2zc3A1 TYR 136 HB3 0.09 0.18 0.08 -0.04 2.98 3.30 2zc3A1 TYR 136 HD2 0.11 0.02 -0.08 -0.04 7.15 7.16 2zc3A1 TYR 136 HE2 0.15 0.06 -0.10 -0.04 6.85 6.91 2zc3A1 VAL 137 H 0.17 0.37 -0.22 -0.55 8.24 8.01 2zc3A1 VAL 137 HA 0.10 0.05 0.32 -0.75 4.13 3.84 2zc3A1 VAL 137 HB -0.00 0.14 0.10 -0.04 2.12 2.32 2zc3A1 VAL 137 HG13 -0.30 -0.01 -0.21 -0.04 0.97 0.41 2zc3A1 VAL 137 HG23 0.19 0.07 -0.09 -0.04 0.95 1.08 2zc3A1 ARG 138 H 0.01 0.34 -0.23 -0.55 8.46 8.02 2zc3A1 ARG 138 HA -0.08 0.03 0.37 -0.75 4.34 3.90 2zc3A1 ARG 138 HB2 0.04 0.11 0.07 -0.04 1.90 2.08 2zc3A1 ARG 138 HB3 0.08 0.00 -0.04 -0.04 1.80 1.80 2zc3A1 ARG 138 HG2 0.06 -0.04 -0.11 -0.04 1.67 1.53 2zc3A1 ARG 138 HG3 0.03 0.17 0.02 -0.04 1.67 1.84 2zc3A1 ARG 138 HD2 0.05 0.02 -0.04 -0.04 3.22 3.20 2zc3A1 ARG 138 HD3 0.08 -0.01 -0.07 -0.04 3.22 3.18 2zc3A1 GLU 139 H -0.03 0.35 -0.29 -0.55 8.60 8.08 2zc3A1 GLU 139 HA -0.01 0.05 0.36 -0.75 4.29 3.94 2zc3A1 GLU 139 HB2 -0.05 0.05 0.15 -0.04 2.09 2.21 2zc3A1 GLU 139 HB3 -0.02 -0.02 -0.01 -0.04 1.99 1.90 2zc3A1 GLU 139 HG2 0.03 0.19 0.08 -0.04 2.34 2.60 2zc3A1 GLU 139 HG3 0.05 -0.07 -0.01 -0.04 2.34 2.27 2zc3A1 GLN 140 H -0.21 0.46 -0.20 -0.55 8.47 7.97 2zc3A1 GLN 140 HA -0.20 0.05 0.51 -0.75 4.36 3.96 2zc3A1 GLN 140 HB2 -0.13 0.06 0.09 -0.04 2.15 2.12 2zc3A1 GLN 140 HB3 -0.50 0.03 0.01 -0.04 2.02 1.51 2zc3A1 GLN 140 HG2 -0.89 0.13 0.04 -0.04 2.40 1.64 2zc3A1 GLN 140 HG3 -0.80 -0.08 -0.01 -0.04 2.39 1.46 2zc3A1 GLN 140 HE21 -0.12 -0.08 0.05 -0.04 6.97 6.77 2zc3A1 GLN 140 HE22 -0.35 0.39 0.17 -0.04 7.69 7.87 2zc3A1 LEU 141 H -0.16 0.48 -0.13 -0.55 8.37 8.02 2zc3A1 LEU 141 HA -0.24 0.02 0.39 -0.75 4.35 3.77 2zc3A1 LEU 141 HB2 -0.78 0.06 0.09 -0.04 1.64 0.96 2zc3A1 LEU 141 HB3 -1.84 -0.05 -0.03 -0.04 1.64 -0.31 2zc3A1 LEU 141 HG -0.02 0.09 -0.02 -0.04 1.64 1.65 2zc3A1 LEU 141 HD13 -0.53 -0.04 -0.10 -0.04 0.93 0.22 2zc3A1 LEU 141 HD23 -0.09 -0.01 -0.11 -0.04 0.89 0.64 2zc3A1 SER 142 H -0.07 0.27 -0.51 -0.55 8.46 7.62 2zc3A1 SER 142 HA 0.27 0.08 0.54 -0.75 4.49 4.63 2zc3A1 SER 142 HB2 0.06 0.04 0.04 -0.04 3.95 4.04 2zc3A1 SER 142 HB3 0.12 -0.09 0.11 -0.04 3.93 4.03 2zc3A1 GLN 143 H -0.04 0.24 -0.49 -0.55 8.47 7.63 2zc3A1 GLN 143 HA -0.01 0.02 0.42 -0.75 4.36 4.03 2zc3A1 GLN 143 HB2 -0.07 0.09 0.09 -0.04 2.15 2.23 2zc3A1 GLN 143 HB3 -0.04 0.04 -0.05 -0.04 2.02 1.93 2zc3A1 GLN 143 HG2 -0.04 -0.06 0.07 -0.04 2.40 2.33 2zc3A1 GLN 143 HG3 -0.06 0.20 0.14 -0.04 2.39 2.63 2zc3A1 GLN 143 HE21 -0.17 -0.14 0.10 -0.04 6.97 6.72 2zc3A1 GLN 143 HE22 -0.16 0.58 0.26 -0.04 7.69 8.33 2zc3A1 PRO 144 HA 0.01 0.08 0.65 -0.51 4.44 4.67 2zc3A1 PRO 144 HB2 0.00 -0.01 0.02 -0.04 2.28 2.25 2zc3A1 PRO 144 HB3 0.01 0.03 0.13 -0.04 2.02 2.15 2zc3A1 PRO 144 HG2 -0.00 0.01 0.05 -0.04 2.03 2.05 2zc3A1 PRO 144 HG3 0.00 0.01 0.08 -0.04 2.03 2.09 2zc3A1 PRO 144 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 2zc3A1 PRO 144 HD3 0.01 0.19 0.22 -0.04 3.65 4.02 2zc3A1 ASN 145 H -0.00 0.11 0.15 -0.55 8.53 8.24 2zc3A1 ASN 145 HA -0.01 -0.02 0.31 -0.75 4.76 4.29 2zc3A1 ASN 145 HB2 -0.01 0.14 -0.22 -0.04 2.88 2.74 2zc3A1 ASN 145 HB3 -0.01 -0.02 0.17 -0.04 2.79 2.89 2zc3A1 ASN 145 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 2zc3A1 ASN 145 HD22 -0.01 0.03 -0.06 -0.04 7.74 7.67 2zc3A1 LEU 146 H -0.01 0.24 -0.20 -0.55 8.37 7.86 2zc3A1 LEU 146 HA -0.03 0.10 0.78 -0.75 4.35 4.45 2zc3A1 LEU 146 HB2 -0.04 0.10 -0.17 -0.04 1.64 1.50 2zc3A1 LEU 146 HB3 -0.05 -0.01 -0.12 -0.04 1.64 1.42 2zc3A1 LEU 146 HG -0.03 0.18 -0.33 -0.04 1.64 1.41 2zc3A1 LEU 146 HD13 -0.07 -0.01 -0.03 -0.04 0.93 0.79 2zc3A1 LEU 146 HD23 -0.04 0.01 0.12 -0.04 0.89 0.95 2zc3A1 LYS 147 H -0.03 0.16 0.14 -0.55 8.42 8.14 2zc3A1 LYS 147 HA -0.02 0.11 0.67 -0.75 4.32 4.33 2zc3A1 LYS 147 HB2 -0.02 0.04 0.09 -0.04 1.87 1.95 2zc3A1 LYS 147 HB3 -0.00 -0.02 0.10 -0.04 1.79 1.83 2zc3A1 LYS 147 HG2 -0.01 -0.01 -0.09 -0.04 1.46 1.31 2zc3A1 LYS 147 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.38 2zc3A1 LYS 147 HD2 0.01 0.03 -0.00 -0.04 1.69 1.69 2zc3A1 LYS 147 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 2zc3A1 LYS 147 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2zc3A1 LYS 147 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 2zc3A1 GLN 148 H -0.04 0.15 0.11 -0.55 8.47 8.14 2zc3A1 GLN 148 HA -0.02 0.11 0.73 -0.75 4.36 4.43 2zc3A1 GLN 148 HB2 0.06 0.09 0.03 -0.04 2.15 2.29 2zc3A1 GLN 148 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 2zc3A1 GLN 148 HG2 -0.06 -0.12 -0.03 -0.04 2.40 2.15 2zc3A1 GLN 148 HG3 -0.09 0.01 -0.05 -0.04 2.39 2.22 2zc3A1 GLN 148 HE21 -0.27 0.01 -0.06 -0.04 6.97 6.61 2zc3A1 GLN 148 HE22 -0.17 -0.01 -0.06 -0.04 7.69 7.41 2zc3A1 VAL 149 H -0.04 0.66 0.34 -0.55 8.24 8.65 2zc3A1 VAL 149 HA -0.16 0.16 1.00 -0.75 4.13 4.37 2zc3A1 VAL 149 HB -0.42 0.06 0.03 -0.04 2.12 1.75 2zc3A1 VAL 149 HG13 -0.13 0.07 -0.13 -0.04 0.97 0.74 2zc3A1 VAL 149 HG23 -0.21 -0.02 -0.15 -0.04 0.95 0.53 2zc3A1 SER 150 H -0.29 0.17 0.18 -0.55 8.46 7.98 2zc3A1 SER 150 HA -0.22 0.19 0.78 -0.75 4.49 4.49 2zc3A1 SER 150 HB2 0.01 -0.04 0.17 -0.04 3.95 4.04 2zc3A1 SER 150 HB3 -0.02 0.07 0.05 -0.04 3.93 4.00 2zc3A1 PHE 151 H 0.15 0.26 0.06 -0.55 8.34 8.26 2zc3A1 PHE 151 HA 0.15 0.22 0.91 -0.75 4.62 5.15 2zc3A1 PHE 151 HB2 0.07 0.04 0.04 -0.04 3.15 3.25 2zc3A1 PHE 151 HB3 0.28 -0.03 0.03 -0.04 3.06 3.30 2zc3A1 PHE 151 HD2 0.00 0.03 -0.19 -0.04 7.28 7.09 2zc3A1 PHE 151 HE2 -0.01 0.04 -0.19 -0.04 7.38 7.18 2zc3A1 PHE 151 HZ -0.06 0.00 -0.19 -0.04 7.32 7.03 2zc3A1 GLY 152 H 0.13 0.13 -0.06 -0.55 8.43 8.08 2zc3A1 GLY 152 HA2 0.09 0.08 0.30 -0.51 4.01 3.97 2zc3A1 GLY 152 HA3 0.11 0.04 0.29 -0.51 4.01 3.94 2zc3A1 ALA 153 H 0.01 0.15 0.17 -0.55 8.40 8.18 2zc3A1 ALA 153 HA 0.02 0.08 0.31 -0.75 4.34 4.00 2zc3A1 ALA 153 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 2zc3A1 LYS 154 H 0.00 0.07 -0.06 -0.55 8.42 7.87 2zc3A1 LYS 154 HA 0.01 0.17 0.56 -0.75 4.32 4.30 2zc3A1 LYS 154 HB2 -0.01 -0.06 0.04 -0.04 1.87 1.80 2zc3A1 LYS 154 HB3 -0.01 0.19 0.11 -0.04 1.79 2.04 2zc3A1 LYS 154 HG2 -0.02 0.05 0.04 -0.04 1.46 1.49 2zc3A1 LYS 154 HG3 -0.03 -0.16 0.02 -0.04 1.46 1.25 2zc3A1 LYS 154 HD2 -0.06 -0.14 0.03 -0.04 1.69 1.48 2zc3A1 LYS 154 HD3 -0.03 0.23 -0.05 -0.04 1.68 1.79 2zc3A1 LYS 154 HE2 -0.03 0.03 0.04 -0.04 2.99 2.98 2zc3A1 LYS 154 HE3 -0.03 -0.10 0.02 -0.04 2.99 2.84 2zc3A1 GLY 155 H 0.07 0.31 -0.58 -0.55 8.43 7.69 2zc3A1 GLY 155 HA2 -0.01 0.07 0.62 -0.51 4.01 4.18 2zc3A1 GLY 155 HA3 0.11 -0.07 0.20 -0.51 4.01 3.75 2zc3A1 ASN 156 H 0.05 0.33 -0.28 -0.55 8.53 8.08 2zc3A1 ASN 156 HA 0.08 0.10 0.93 -0.75 4.76 5.12 2zc3A1 ASN 156 HB2 0.04 0.10 0.01 -0.04 2.88 2.99 2zc3A1 ASN 156 HB3 0.04 -0.08 0.03 -0.04 2.79 2.75 2zc3A1 ASN 156 HD21 0.03 -0.07 -0.16 -0.04 7.03 6.80 2zc3A1 ASN 156 HD22 0.03 0.00 -0.07 -0.04 7.74 7.66 2zc3A1 GLY 157 H 0.05 0.09 -0.04 -0.55 8.43 7.98 2zc3A1 GLY 157 HA2 0.02 -0.05 0.23 -0.51 4.01 3.70 2zc3A1 GLY 157 HA3 0.03 0.04 0.30 -0.51 4.01 3.87 2zc3A1 ILE 158 H 0.10 0.59 -0.16 -0.55 8.25 8.23 2zc3A1 ILE 158 HA 0.06 0.09 0.55 -0.75 4.18 4.12 2zc3A1 ILE 158 HB 0.15 -0.07 -0.01 -0.04 1.89 1.93 2zc3A1 ILE 158 HG12 0.04 0.08 -0.09 -0.04 1.49 1.48 2zc3A1 ILE 158 HG13 0.09 0.02 -0.30 -0.04 1.21 0.98 2zc3A1 ILE 158 HG23 0.02 0.02 -0.07 -0.04 0.93 0.86 2zc3A1 ILE 158 HD13 0.17 -0.03 -0.10 -0.04 0.88 0.87 2zc3A1 THR 159 H 0.06 0.12 0.20 -0.55 8.28 8.11 2zc3A1 THR 159 HA 0.14 0.21 0.60 -0.75 4.39 4.59 2zc3A1 THR 159 HB 0.09 -0.08 0.19 -0.04 4.32 4.49 2zc3A1 THR 159 HG23 0.05 0.06 0.09 -0.04 1.22 1.38 2zc3A1 TYR 160 H 0.27 0.23 0.20 -0.55 8.29 8.44 2zc3A1 TYR 160 HA -0.17 0.13 0.46 -0.75 4.56 4.23 2zc3A1 TYR 160 HB2 0.17 0.12 0.15 -0.04 3.06 3.46 2zc3A1 TYR 160 HB3 0.02 -0.04 0.15 -0.04 2.98 3.07 2zc3A1 TYR 160 HD2 -0.11 0.01 -0.08 -0.04 7.15 6.93 2zc3A1 TYR 160 HE2 -0.09 0.02 -0.04 -0.04 6.85 6.70 2zc3A1 ALA 161 H 0.10 0.10 -0.07 -0.55 8.40 7.98 2zc3A1 ALA 161 HA -0.09 0.10 0.36 -0.75 4.34 3.95 2zc3A1 ALA 161 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 2zc3A1 ASN 162 H -0.04 0.06 -0.20 -0.55 8.53 7.80 2zc3A1 ASN 162 HA -0.11 0.08 0.48 -0.75 4.76 4.46 2zc3A1 ASN 162 HB2 -0.01 -0.08 0.12 -0.04 2.88 2.86 2zc3A1 ASN 162 HB3 -0.01 0.08 -0.05 -0.04 2.79 2.76 2zc3A1 ASN 162 HD21 0.06 0.05 0.08 -0.04 7.03 7.17 2zc3A1 ASN 162 HD22 0.04 -0.08 0.10 -0.04 7.74 7.76 2zc3A1 MET 163 H -0.24 0.50 -0.23 -0.55 8.47 7.95 2zc3A1 MET 163 HA -0.53 0.02 0.38 -0.75 4.52 3.64 2zc3A1 MET 163 HB2 -0.44 0.10 -0.03 -0.04 2.15 1.74 2zc3A1 MET 163 HB3 -0.76 0.07 0.08 -0.04 2.03 1.37 2zc3A1 MET 163 HG2 -2.39 -0.03 -0.05 -0.04 2.63 0.11 2zc3A1 MET 163 HG3 -1.14 0.00 -0.12 -0.04 2.56 1.26 2zc3A1 MET 163 HE3 -1.04 -0.00 -0.09 -0.04 2.10 0.93 2zc3A1 MET 164 H -0.52 0.57 -0.22 -0.55 8.47 7.76 2zc3A1 MET 164 HA -0.43 0.04 0.48 -0.75 4.52 3.86 2zc3A1 MET 164 HB2 -0.44 0.11 0.14 -0.04 2.15 1.92 2zc3A1 MET 164 HB3 -0.31 -0.04 -0.01 -0.04 2.03 1.63 2zc3A1 MET 164 HG2 -1.34 0.07 0.01 -0.04 2.63 1.34 2zc3A1 MET 164 HG3 -1.02 -0.05 -0.03 -0.04 2.56 1.42 2zc3A1 MET 164 HE3 -0.08 -0.00 -0.02 -0.04 2.10 1.96 2zc3A1 SER 165 H -0.31 0.43 -0.11 -0.55 8.46 7.92 2zc3A1 SER 165 HA -0.22 0.04 0.45 -0.75 4.49 4.00 2zc3A1 SER 165 HB2 -0.53 0.07 0.13 -0.04 3.95 3.58 2zc3A1 SER 165 HB3 -0.57 -0.03 0.01 -0.04 3.93 3.30 2zc3A1 ILE 166 H -0.34 0.53 -0.22 -0.55 8.25 7.67 2zc3A1 ILE 166 HA -0.21 0.02 0.46 -0.75 4.18 3.70 2zc3A1 ILE 166 HB 0.01 0.14 0.10 -0.04 1.89 2.09 2zc3A1 ILE 166 HG12 0.04 -0.06 -0.07 -0.04 1.49 1.36 2zc3A1 ILE 166 HG13 -0.26 0.11 0.03 -0.04 1.21 1.05 2zc3A1 ILE 166 HG23 0.26 -0.02 -0.16 -0.04 0.93 0.97 2zc3A1 ILE 166 HD13 0.02 -0.02 -0.15 -0.04 0.88 0.69 2zc3A1 LYS 167 H -0.14 0.45 -0.16 -0.55 8.42 8.02 2zc3A1 LYS 167 HA 0.02 0.01 0.48 -0.75 4.32 4.08 2zc3A1 LYS 167 HB2 -0.16 0.14 0.17 -0.04 1.87 1.98 2zc3A1 LYS 167 HB3 -0.06 -0.03 -0.02 -0.04 1.79 1.64 2zc3A1 LYS 167 HG2 0.10 -0.01 0.04 -0.04 1.46 1.55 2zc3A1 LYS 167 HG3 0.03 0.08 0.04 -0.04 1.46 1.57 2zc3A1 LYS 167 HD2 -0.20 0.01 -0.02 -0.04 1.69 1.43 2zc3A1 LYS 167 HD3 -0.05 -0.03 -0.00 -0.04 1.68 1.55 2zc3A1 LYS 167 HE2 0.11 0.03 0.01 -0.04 2.99 3.10 2zc3A1 LYS 167 HE3 0.17 -0.00 -0.04 -0.04 2.99 3.08 2zc3A1 LYS 168 H -0.13 0.55 -0.18 -0.55 8.42 8.11 2zc3A1 LYS 168 HA -0.05 -0.00 0.37 -0.75 4.32 3.88 2zc3A1 LYS 168 HB2 -0.11 0.13 0.14 -0.04 1.87 1.98 2zc3A1 LYS 168 HB3 -0.11 0.14 0.12 -0.04 1.79 1.90 2zc3A1 LYS 168 HG2 -0.03 -0.01 -0.04 -0.04 1.46 1.34 2zc3A1 LYS 168 HG3 -0.04 -0.03 0.06 -0.04 1.46 1.41 2zc3A1 LYS 168 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.55 2zc3A1 LYS 168 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 2zc3A1 LYS 168 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.92 2zc3A1 LYS 168 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2zc3A1 GLU 169 H -0.07 0.32 -0.52 -0.55 8.60 7.78 2zc3A1 GLU 169 HA 0.00 0.14 0.78 -0.75 4.29 4.46 2zc3A1 GLU 169 HB2 -0.01 0.15 0.17 -0.04 2.09 2.35 2zc3A1 GLU 169 HB3 0.05 -0.05 -0.04 -0.04 1.99 1.91 2zc3A1 GLU 169 HG2 0.05 -0.01 0.00 -0.04 2.34 2.34 2zc3A1 GLU 169 HG3 0.06 0.05 -0.04 -0.04 2.34 2.38 2zc3A1 LEU 170 H -0.00 0.67 0.17 -0.55 8.37 8.65 2zc3A1 LEU 170 HA -0.01 0.03 0.46 -0.75 4.35 4.08 2zc3A1 LEU 170 HB2 0.02 0.07 0.17 -0.04 1.64 1.86 2zc3A1 LEU 170 HB3 -0.01 0.05 0.02 -0.04 1.64 1.66 2zc3A1 LEU 170 HG 0.04 0.05 0.07 -0.04 1.64 1.75 2zc3A1 LEU 170 HD13 0.08 -0.02 -0.09 -0.04 0.93 0.86 2zc3A1 LEU 170 HD23 -0.07 -0.02 -0.04 -0.04 0.89 0.72 2zc3A1 GLU 171 H -0.01 0.57 -0.04 -0.55 8.60 8.58 2zc3A1 GLU 171 HA -0.01 0.05 0.60 -0.75 4.29 4.17 2zc3A1 GLU 171 HB2 -0.01 0.22 0.08 -0.04 2.09 2.34 2zc3A1 GLU 171 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.95 2zc3A1 GLU 171 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.27 2zc3A1 GLU 171 HG3 -0.00 0.00 -0.00 -0.04 2.34 2.30 2zc3A1 ALA 172 H -0.01 0.15 -0.59 -0.55 8.40 7.41 2zc3A1 ALA 172 HA -0.01 0.08 0.66 -0.75 4.34 4.32 2zc3A1 ALA 172 HB3 -0.00 0.06 0.17 -0.04 1.41 1.60 2zc3A1 ALA 173 H -0.01 0.26 -0.37 -0.55 8.40 7.74 2zc3A1 ALA 173 HA -0.01 0.15 0.78 -0.75 4.34 4.51 2zc3A1 ALA 173 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 2zc3A1 GLU 174 H -0.01 0.17 -0.66 -0.55 8.60 7.56 2zc3A1 GLU 174 HA -0.02 0.06 0.25 -0.75 4.29 3.83 2zc3A1 GLU 174 HB2 -0.02 0.13 -0.06 -0.04 2.09 2.10 2zc3A1 GLU 174 HB3 -0.02 -0.07 0.17 -0.04 1.99 2.02 2zc3A1 GLU 174 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 2zc3A1 GLU 174 HG3 -0.01 0.06 -0.26 -0.04 2.34 2.09 2zc3A1 VAL 175 H -0.02 0.69 0.01 -0.55 8.24 8.37 2zc3A1 VAL 175 HA -0.04 0.10 0.85 -0.75 4.13 4.29 2zc3A1 VAL 175 HB -0.03 -0.05 0.08 -0.04 2.12 2.08 2zc3A1 VAL 175 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.79 2zc3A1 VAL 175 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.75 2zc3A1 LYS 176 H -0.05 0.19 0.12 -0.55 8.42 8.13 2zc3A1 LYS 176 HA -0.01 0.16 0.75 -0.75 4.32 4.46 2zc3A1 LYS 176 HB2 -0.05 0.05 -0.03 -0.04 1.87 1.80 2zc3A1 LYS 176 HB3 0.01 -0.06 -0.14 -0.04 1.79 1.56 2zc3A1 LYS 176 HG2 0.01 0.14 0.06 -0.04 1.46 1.62 2zc3A1 LYS 176 HG3 0.01 -0.03 0.00 -0.04 1.46 1.40 2zc3A1 LYS 176 HD2 -0.01 -0.02 -0.12 -0.04 1.69 1.50 2zc3A1 LYS 176 HD3 -0.02 -0.08 -0.60 -0.04 1.68 0.94 2zc3A1 LYS 176 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.88 2zc3A1 LYS 176 HE3 -0.02 0.03 0.02 -0.04 2.99 2.97 2zc3A1 GLY 177 H 0.00 0.19 -0.03 -0.55 8.43 8.05 2zc3A1 GLY 177 HA2 -0.00 0.21 0.29 -0.51 4.01 3.99 2zc3A1 GLY 177 HA3 0.01 0.11 0.66 -0.51 4.01 4.29 2zc3A1 ILE 178 H -0.06 0.14 -0.26 -0.55 8.25 7.53 2zc3A1 ILE 178 HA -0.19 0.24 0.90 -0.75 4.18 4.37 2zc3A1 ILE 178 HB -0.05 -0.01 0.04 -0.04 1.89 1.82 2zc3A1 ILE 178 HG12 -0.06 -0.04 -0.24 -0.04 1.49 1.11 2zc3A1 ILE 178 HG13 -0.07 -0.00 -0.11 -0.04 1.21 0.99 2zc3A1 ILE 178 HG23 -0.14 0.02 -0.09 -0.04 0.93 0.68 2zc3A1 ILE 178 HD13 -0.06 -0.01 -0.14 -0.04 0.88 0.63 2zc3A1 ASP 179 H -0.66 0.57 0.37 -0.55 8.40 8.14 2zc3A1 ASP 179 HA -0.17 0.17 0.82 -0.75 4.63 4.70 2zc3A1 ASP 179 HB2 -0.34 0.01 -0.20 -0.04 2.71 2.14 2zc3A1 ASP 179 HB3 -1.13 -0.00 -0.06 -0.04 2.70 1.48 2zc3A1 PHE 180 H 0.09 0.22 0.12 -0.55 8.34 8.22 2zc3A1 PHE 180 HA 0.11 0.32 0.96 -0.75 4.62 5.25 2zc3A1 PHE 180 HB2 0.03 -0.05 0.02 -0.04 3.15 3.10 2zc3A1 PHE 180 HB3 0.16 0.06 -0.09 -0.04 3.06 3.15 2zc3A1 PHE 180 HD2 -0.01 -0.03 -0.30 -0.04 7.28 6.89 2zc3A1 PHE 180 HE2 -0.09 -0.01 -0.13 -0.04 7.38 7.11 2zc3A1 PHE 180 HZ -0.08 -0.05 -0.08 -0.04 7.32 7.06 2zc3A1 THR 181 H 0.36 0.46 0.25 -0.55 8.28 8.81 2zc3A1 THR 181 HA 0.23 0.14 0.88 -0.75 4.39 4.88 2zc3A1 THR 181 HB 0.09 0.05 0.17 -0.04 4.32 4.58 2zc3A1 THR 181 HG23 0.07 -0.00 -0.01 -0.04 1.22 1.24 2zc3A1 THR 182 H 0.10 0.15 0.20 -0.55 8.28 8.18 2zc3A1 THR 182 HA -0.05 0.28 1.12 -0.75 4.39 4.98 2zc3A1 THR 182 HB -0.16 0.05 0.08 -0.04 4.32 4.24 2zc3A1 THR 182 HG23 0.18 -0.00 -0.12 -0.04 1.22 1.24 2zc3A1 SER 183 H -0.17 0.71 0.33 -0.55 8.46 8.78 2zc3A1 SER 183 HA -0.03 0.18 0.71 -0.75 4.49 4.60 2zc3A1 SER 183 HB2 -0.03 -0.11 -0.13 -0.04 3.95 3.64 2zc3A1 SER 183 HB3 -0.03 0.12 -0.01 -0.04 3.93 3.97 2zc3A1 PRO 184 HA -0.06 0.20 0.71 -0.51 4.44 4.78 2zc3A1 PRO 184 HB2 -0.02 -0.09 -0.01 -0.04 2.28 2.12 2zc3A1 PRO 184 HB3 -0.03 0.05 0.14 -0.04 2.02 2.14 2zc3A1 PRO 184 HG2 -0.01 0.08 0.16 -0.04 2.03 2.21 2zc3A1 PRO 184 HG3 -0.03 0.09 0.12 -0.04 2.03 2.17 2zc3A1 PRO 184 HD2 -0.02 0.06 0.20 -0.04 3.68 3.89 2zc3A1 PRO 184 HD3 -0.03 0.17 0.21 -0.04 3.65 3.97 2zc3A1 ASN 185 H -0.06 0.49 0.27 -0.55 8.53 8.69 2zc3A1 ASN 185 HA -0.02 0.09 0.66 -0.75 4.76 4.73 2zc3A1 ASN 185 HB2 -0.05 0.03 -0.28 -0.04 2.88 2.54 2zc3A1 ASN 185 HB3 -0.05 -0.09 -0.32 -0.04 2.79 2.28 2zc3A1 ASN 185 HD21 0.02 0.04 -0.17 -0.04 7.03 6.88 2zc3A1 ASN 185 HD22 -0.02 -0.11 -0.33 -0.04 7.74 7.24 2zc3A1 ARG 186 H -0.01 0.18 0.09 -0.55 8.46 8.16 2zc3A1 ARG 186 HA -0.16 0.13 0.69 -0.75 4.34 4.25 2zc3A1 ARG 186 HB2 -0.04 -0.04 0.01 -0.04 1.90 1.79 2zc3A1 ARG 186 HB3 0.04 0.06 0.15 -0.04 1.80 2.01 2zc3A1 ARG 186 HG2 -0.09 -0.10 -0.04 -0.04 1.67 1.39 2zc3A1 ARG 186 HG3 -0.82 0.06 -0.14 -0.04 1.67 0.72 2zc3A1 ARG 186 HD2 -0.26 0.02 -0.28 -0.04 3.22 2.66 2zc3A1 ARG 186 HD3 -0.13 -0.04 -0.18 -0.04 3.22 2.84 2zc3A1 SER 187 H -0.26 0.80 0.36 -0.55 8.46 8.81 2zc3A1 SER 187 HA -0.06 0.09 0.84 -0.75 4.49 4.61 2zc3A1 SER 187 HB2 -0.08 -0.04 -0.05 -0.04 3.95 3.74 2zc3A1 SER 187 HB3 -0.14 0.13 0.09 -0.04 3.93 3.98 2zc3A1 TYR 188 H 0.12 0.16 0.07 -0.55 8.29 8.09 2zc3A1 TYR 188 HA -0.05 0.48 1.01 -0.75 4.56 5.25 2zc3A1 TYR 188 HB2 -0.01 -0.05 0.26 -0.04 3.06 3.22 2zc3A1 TYR 188 HB3 -0.01 0.03 0.19 -0.04 2.98 3.16 2zc3A1 TYR 188 HD2 -0.00 0.05 -0.02 -0.04 7.15 7.14 2zc3A1 TYR 188 HE2 -0.01 0.03 -0.05 -0.04 6.85 6.78 2zc3A1 PRO 189 HA -0.01 0.03 0.21 -0.51 4.44 4.16 2zc3A1 PRO 189 HB2 -0.05 0.04 -0.01 -0.04 2.28 2.22 2zc3A1 PRO 189 HB3 -0.04 -0.02 0.03 -0.04 2.02 1.96 2zc3A1 PRO 189 HG2 -0.10 0.17 -0.09 -0.04 2.03 1.97 2zc3A1 PRO 189 HG3 -0.08 0.01 -0.10 -0.04 2.03 1.82 2zc3A1 PRO 189 HD2 -0.10 0.36 -0.03 -0.04 3.68 3.87 2zc3A1 PRO 189 HD3 -0.10 0.09 -0.32 -0.04 3.65 3.28 2zc3A1 ASN 190 H -0.07 0.12 -0.56 -0.55 8.53 7.47 2zc3A1 ASN 190 HA -0.09 0.17 0.78 -0.75 4.76 4.86 2zc3A1 ASN 190 HB2 -0.43 0.03 -0.08 -0.04 2.88 2.36 2zc3A1 ASN 190 HB3 -0.34 -0.03 -0.06 -0.04 2.79 2.32 2zc3A1 ASN 190 HD21 -0.44 0.14 -0.03 -0.04 7.03 6.66 2zc3A1 ASN 190 HD22 -0.52 0.01 0.04 -0.04 7.74 7.23 2zc3A1 GLY 191 H 0.05 0.50 -0.03 -0.55 8.43 8.40 2zc3A1 GLY 191 HA2 0.05 0.03 0.33 -0.51 4.01 3.92 2zc3A1 GLY 191 HA3 0.05 0.04 0.53 -0.51 4.01 4.12 2zc3A1 GLN 192 H 0.07 0.18 0.19 -0.55 8.47 8.37 2zc3A1 GLN 192 HA 0.06 0.01 0.68 -0.75 4.36 4.36 2zc3A1 GLN 192 HB2 0.03 0.01 0.11 -0.04 2.15 2.27 2zc3A1 GLN 192 HB3 0.05 0.05 0.22 -0.04 2.02 2.31 2zc3A1 GLN 192 HG2 0.04 -0.04 -0.22 -0.04 2.40 2.14 2zc3A1 GLN 192 HG3 0.02 -0.05 0.01 -0.04 2.39 2.33 2zc3A1 GLN 192 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 2zc3A1 GLN 192 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.59 2zc3A1 PHE 193 H 0.13 0.07 0.01 -0.55 8.34 8.00 2zc3A1 PHE 193 HA 0.02 0.07 0.67 -0.75 4.62 4.62 2zc3A1 PHE 193 HB2 0.03 0.15 -0.80 -0.04 3.15 2.49 2zc3A1 PHE 193 HB3 0.05 0.04 -0.12 -0.04 3.06 2.98 2zc3A1 PHE 193 HD2 0.05 0.05 -0.10 -0.04 7.28 7.25 2zc3A1 PHE 193 HE2 0.05 -0.00 -0.06 -0.04 7.38 7.32 2zc3A1 PHE 193 HZ 0.05 -0.03 -0.05 -0.04 7.32 7.24 2zc3A1 ALA 194 H -0.17 0.20 0.11 -0.55 8.40 8.00 2zc3A1 ALA 194 HA -0.04 0.02 0.34 -0.75 4.34 3.90 2zc3A1 ALA 194 HB3 0.01 0.05 0.08 -0.04 1.41 1.52 2zc3A1 SER 195 H 0.03 0.04 -0.28 -0.55 8.46 7.70 2zc3A1 SER 195 HA 0.02 0.24 0.18 -0.75 4.49 4.17 2zc3A1 SER 195 HB2 -0.00 -0.05 0.07 -0.04 3.95 3.93 2zc3A1 SER 195 HB3 -0.04 0.10 -0.01 -0.04 3.93 3.95 2zc3A1 SER 196 H 0.03 0.06 -0.12 -0.55 8.46 7.88 2zc3A1 SER 196 HA 0.01 0.10 0.42 -0.75 4.49 4.27 2zc3A1 SER 196 HB2 0.06 0.01 -0.03 -0.04 3.95 3.95 2zc3A1 SER 196 HB3 0.03 0.05 0.03 -0.04 3.93 4.00 2zc3A1 PHE 197 H 0.19 0.08 -0.27 -0.55 8.34 7.79 2zc3A1 PHE 197 HA -0.01 0.05 0.41 -0.75 4.62 4.32 2zc3A1 PHE 197 HB2 -0.02 -0.09 0.10 -0.04 3.15 3.09 2zc3A1 PHE 197 HB3 -0.01 0.13 0.18 -0.04 3.06 3.33 2zc3A1 PHE 197 HD2 -0.00 -0.00 -0.00 -0.04 7.28 7.23 2zc3A1 PHE 197 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 2zc3A1 PHE 197 HZ 0.00 0.02 -0.01 -0.04 7.32 7.29 2zc3A1 ILE 198 H 0.13 0.60 0.05 -0.55 8.25 8.48 2zc3A1 ILE 198 HA -0.08 -0.01 0.50 -0.75 4.18 3.85 2zc3A1 ILE 198 HB 0.08 0.11 0.08 -0.04 1.89 2.11 2zc3A1 ILE 198 HG12 0.21 0.02 0.10 -0.04 1.49 1.78 2zc3A1 ILE 198 HG13 0.27 0.09 -0.03 -0.04 1.21 1.50 2zc3A1 ILE 198 HG23 0.17 0.01 -0.12 -0.04 0.93 0.95 2zc3A1 ILE 198 HD13 0.16 -0.02 -0.05 -0.04 0.88 0.92 2zc3A1 GLY 199 H -0.01 0.44 -0.17 -0.55 8.43 8.14 2zc3A1 GLY 199 HA2 -0.04 0.02 0.18 -0.51 4.01 3.67 2zc3A1 GLY 199 HA3 -0.03 0.19 0.23 -0.51 4.01 3.89 2zc3A1 LEU 200 H -0.01 0.05 0.21 -0.55 8.37 8.07 2zc3A1 LEU 200 HA 0.05 0.25 0.97 -0.75 4.35 4.86 2zc3A1 LEU 200 HB2 -0.02 -0.07 0.02 -0.04 1.64 1.53 2zc3A1 LEU 200 HB3 0.01 0.10 -0.06 -0.04 1.64 1.65 2zc3A1 LEU 200 HG -0.12 -0.08 -0.33 -0.04 1.64 1.07 2zc3A1 LEU 200 HD13 -0.05 0.00 -0.07 -0.04 0.93 0.77 2zc3A1 LEU 200 HD23 -0.35 0.05 -0.04 -0.04 0.89 0.52 2zc3A1 ALA 201 H 0.25 0.25 0.12 -0.55 8.40 8.48 2zc3A1 ALA 201 HA 0.04 0.29 0.77 -0.75 4.34 4.68 2zc3A1 ALA 201 HB3 0.03 -0.01 -0.15 -0.04 1.41 1.24 2zc3A1 GLN 202 H 0.03 0.74 0.23 -0.55 8.47 8.92 2zc3A1 GLN 202 HA 0.04 0.13 0.89 -0.75 4.36 4.67 2zc3A1 GLN 202 HB2 0.03 0.03 -0.03 -0.04 2.15 2.14 2zc3A1 GLN 202 HB3 0.04 0.08 0.02 -0.04 2.02 2.11 2zc3A1 GLN 202 HG2 0.04 0.02 -0.02 -0.04 2.40 2.39 2zc3A1 GLN 202 HG3 0.05 0.04 -0.49 -0.04 2.39 1.95 2zc3A1 GLN 202 HE21 0.00 -0.01 -0.07 -0.04 6.97 6.85 2zc3A1 GLN 202 HE22 0.02 0.02 -0.07 -0.04 7.69 7.62 2zc3A1 LEU 203 H 0.03 0.12 0.10 -0.55 8.37 8.07 2zc3A1 LEU 203 HA 0.04 0.03 0.21 -0.75 4.35 3.88 2zc3A1 LEU 203 HB2 0.01 0.06 0.07 -0.04 1.64 1.75 2zc3A1 LEU 203 HB3 0.02 -0.02 0.03 -0.04 1.64 1.63 2zc3A1 LEU 203 HG 0.00 -0.02 -0.28 -0.04 1.64 1.31 2zc3A1 LEU 203 HD13 0.00 0.03 -0.22 -0.04 0.93 0.70 2zc3A1 LEU 203 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.80 2zc3A1 HIS 204 H 0.09 0.36 0.11 -0.55 8.41 8.43 2zc3A1 HIS 204 HA -0.00 0.08 0.81 -0.75 4.63 4.77 2zc3A1 HIS 204 HB2 -0.00 0.04 -0.14 -0.04 3.26 3.12 2zc3A1 HIS 204 HB3 -0.00 0.18 0.08 -0.04 3.20 3.41 2zc3A1 HIS 204 HD2 -0.00 -0.04 -0.21 -0.04 6.97 6.67 2zc3A1 HIS 204 HE1 -0.00 -0.03 -0.06 -0.04 7.75 7.61 2zc3A1 GLU 205 H -0.32 0.15 0.06 -0.55 8.60 7.94 2zc3A1 GLU 205 HA -0.17 0.32 0.77 -0.75 4.29 4.46 2zc3A1 GLU 205 HB2 -0.12 -0.04 -0.02 -0.04 2.09 1.87 2zc3A1 GLU 205 HB3 -0.19 -0.04 0.12 -0.04 1.99 1.84 2zc3A1 GLU 205 HG2 -0.11 0.05 -0.25 -0.04 2.34 1.99 2zc3A1 GLU 205 HG3 -0.08 0.06 -0.38 -0.04 2.34 1.90 2zc3A1 ASN 206 H -0.11 0.51 0.25 -0.55 8.53 8.63 2zc3A1 ASN 206 HA 0.03 0.09 0.51 -0.75 4.76 4.63 2zc3A1 ASN 206 HB2 0.07 -0.08 0.08 -0.04 2.88 2.91 2zc3A1 ASN 206 HB3 0.16 0.08 0.06 -0.04 2.79 3.05 2zc3A1 ASN 206 HD21 -0.00 0.05 -0.09 -0.04 7.03 6.94 2zc3A1 ASN 206 HD22 0.00 -0.27 -0.31 -0.04 7.74 7.13 2zc3A1 GLU 207 H 0.05 0.14 0.14 -0.55 8.60 8.39 2zc3A1 GLU 207 HA -0.00 0.08 0.30 -0.75 4.29 3.91 2zc3A1 GLU 207 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 2zc3A1 GLU 207 HB3 0.01 0.03 0.07 -0.04 1.99 2.06 2zc3A1 GLU 207 HG2 0.02 0.03 0.06 -0.04 2.34 2.41 2zc3A1 GLU 207 HG3 0.04 0.03 0.12 -0.04 2.34 2.49 2zc3A1 ASP 208 H -0.00 0.02 -0.37 -0.55 8.40 7.50 2zc3A1 ASP 208 HA -0.01 0.18 0.70 -0.75 4.63 4.75 2zc3A1 ASP 208 HB2 -0.01 0.03 0.20 -0.04 2.71 2.89 2zc3A1 ASP 208 HB3 -0.00 0.01 0.05 -0.04 2.70 2.71 2zc3A1 GLY 209 H -0.03 0.41 -0.39 -0.55 8.43 7.86 2zc3A1 GLY 209 HA2 -0.04 0.00 0.23 -0.51 4.01 3.68 2zc3A1 GLY 209 HA3 -0.03 0.02 0.26 -0.51 4.01 3.75 2zc3A1 SER 210 H -0.03 0.05 -0.40 -0.55 8.46 7.54 2zc3A1 SER 210 HA -0.02 0.18 0.84 -0.75 4.49 4.73 2zc3A1 SER 210 HB2 -0.01 0.08 -0.03 -0.04 3.95 3.94 2zc3A1 SER 210 HB3 -0.01 -0.08 -0.05 -0.04 3.93 3.76 2zc3A1 LYS 211 H -0.02 0.19 0.13 -0.55 8.42 8.18 2zc3A1 LYS 211 HA -0.03 0.37 1.04 -0.75 4.32 4.94 2zc3A1 LYS 211 HB2 -0.02 0.01 0.15 -0.04 1.87 1.96 2zc3A1 LYS 211 HB3 -0.01 -0.03 -0.09 -0.04 1.79 1.61 2zc3A1 LYS 211 HG2 -0.05 -0.02 -0.31 -0.04 1.46 1.03 2zc3A1 LYS 211 HG3 -0.04 0.04 -0.26 -0.04 1.46 1.15 2zc3A1 LYS 211 HD2 -0.02 0.02 -0.06 -0.04 1.69 1.59 2zc3A1 LYS 211 HD3 -0.02 -0.03 -0.13 -0.04 1.68 1.46 2zc3A1 LYS 211 HE2 -0.04 -0.02 -0.13 -0.04 2.99 2.76 2zc3A1 LYS 211 HE3 -0.03 0.04 -0.09 -0.04 2.99 2.87 2zc3A1 SER 212 H 0.04 0.54 0.33 -0.55 8.46 8.81 2zc3A1 SER 212 HA 0.01 0.15 0.85 -0.75 4.49 4.74 2zc3A1 SER 212 HB2 0.01 0.06 0.08 -0.04 3.95 4.07 2zc3A1 SER 212 HB3 0.01 0.03 -0.09 -0.04 3.93 3.84 2zc3A1 LEU 213 H 0.01 0.14 0.10 -0.55 8.37 8.07 2zc3A1 LEU 213 HA 0.03 0.06 0.13 -0.75 4.35 3.82 2zc3A1 LEU 213 HB2 -0.01 0.04 0.04 -0.04 1.64 1.67 2zc3A1 LEU 213 HB3 -0.01 -0.01 -0.21 -0.04 1.64 1.37 2zc3A1 LEU 213 HG -0.01 0.01 -0.12 -0.04 1.64 1.47 2zc3A1 LEU 213 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.67 2zc3A1 LEU 213 HD23 -0.00 -0.01 -0.40 -0.04 0.89 0.44 2zc3A1 LEU 214 H 0.02 0.41 0.17 -0.55 8.37 8.42 2zc3A1 LEU 214 HA -0.03 0.13 0.83 -0.75 4.35 4.53 2zc3A1 LEU 214 HB2 -0.06 0.07 -0.15 -0.04 1.64 1.46 2zc3A1 LEU 214 HB3 -0.05 0.03 0.05 -0.04 1.64 1.63 2zc3A1 LEU 214 HG -0.11 0.12 -0.30 -0.04 1.64 1.32 2zc3A1 LEU 214 HD13 -0.10 -0.02 0.03 -0.04 0.93 0.80 2zc3A1 LEU 214 HD23 -0.48 -0.02 -0.08 -0.04 0.89 0.27 2zc3A1 GLY 215 H -0.03 0.21 0.10 -0.55 8.43 8.17 2zc3A1 GLY 215 HA2 0.00 0.05 0.58 -0.51 4.01 4.14 2zc3A1 GLY 215 HA3 -0.02 0.22 -0.18 -0.51 4.01 3.52 2zc3A1 THR 216 H -0.00 0.67 0.44 -0.55 8.28 8.84 2zc3A1 THR 216 HA -0.03 0.23 0.92 -0.75 4.39 4.76 2zc3A1 THR 216 HB -0.01 -0.02 0.07 -0.04 4.32 4.31 2zc3A1 THR 216 HG23 -0.01 0.05 -0.14 -0.04 1.22 1.08 2zc3A1 SER 217 H -0.01 0.19 0.30 -0.55 8.46 8.40 2zc3A1 SER 217 HA -0.02 0.21 0.61 -0.75 4.49 4.54 2zc3A1 SER 217 HB2 -0.01 0.03 0.17 -0.04 3.95 4.09 2zc3A1 SER 217 HB3 -0.01 0.13 -0.00 -0.04 3.93 4.01 2zc3A1 GLY 218 H -0.02 0.16 0.14 -0.55 8.43 8.16 2zc3A1 GLY 218 HA2 -0.05 0.07 0.34 -0.51 4.01 3.86 2zc3A1 GLY 218 HA3 -0.06 0.15 0.09 -0.51 4.01 3.69 2zc3A1 MET 219 H -0.15 0.45 0.08 -0.55 8.47 8.31 2zc3A1 MET 219 HA -0.14 -0.03 0.41 -0.75 4.52 4.00 2zc3A1 MET 219 HB2 -0.32 0.13 0.24 -0.04 2.15 2.17 2zc3A1 MET 219 HB3 -0.10 0.11 0.18 -0.04 2.03 2.18 2zc3A1 MET 219 HG2 -0.09 -0.02 -0.02 -0.04 2.63 2.46 2zc3A1 MET 219 HG3 -0.19 -0.04 0.05 -0.04 2.56 2.34 2zc3A1 MET 219 HE3 -0.39 -0.01 -0.05 -0.04 2.10 1.62 2zc3A1 GLU 220 H -0.03 0.58 0.08 -0.55 8.60 8.69 2zc3A1 GLU 220 HA -0.01 0.05 0.29 -0.75 4.29 3.86 2zc3A1 GLU 220 HB2 0.01 0.07 -0.06 -0.04 2.09 2.07 2zc3A1 GLU 220 HB3 0.02 -0.09 -0.22 -0.04 1.99 1.65 2zc3A1 GLU 220 HG2 0.07 0.18 -0.12 -0.04 2.34 2.42 2zc3A1 GLU 220 HG3 0.14 -0.06 -0.59 -0.04 2.34 1.78 2zc3A1 SER 221 H -0.03 0.36 -0.57 -0.55 8.46 7.67 2zc3A1 SER 221 HA -0.03 0.15 0.37 -0.75 4.49 4.23 2zc3A1 SER 221 HB2 -0.02 -0.07 -0.69 -0.04 3.95 3.12 2zc3A1 SER 221 HB3 -0.03 -0.03 -0.44 -0.04 3.93 3.38 2zc3A1 SER 222 H -0.04 0.66 -0.05 -0.55 8.46 8.48 2zc3A1 SER 222 HA -0.03 0.02 0.31 -0.75 4.49 4.04 2zc3A1 SER 222 HB2 -0.06 0.07 0.08 -0.04 3.95 3.99 2zc3A1 SER 222 HB3 -0.04 -0.03 -0.03 -0.04 3.93 3.79 2zc3A1 LEU 223 H -0.04 0.58 -0.36 -0.55 8.37 8.01 2zc3A1 LEU 223 HA -0.02 0.11 0.74 -0.75 4.35 4.42 2zc3A1 LEU 223 HB2 -0.03 0.17 0.04 -0.04 1.64 1.77 2zc3A1 LEU 223 HB3 -0.02 -0.10 0.16 -0.04 1.64 1.63 2zc3A1 LEU 223 HG -0.06 0.03 0.02 -0.04 1.64 1.59 2zc3A1 LEU 223 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.83 2zc3A1 LEU 223 HD23 -0.03 -0.00 -0.12 -0.04 0.89 0.70 2zc3A1 ASN 224 H -0.03 0.50 -0.49 -0.55 8.53 7.97 2zc3A1 ASN 224 HA -0.02 0.06 0.31 -0.75 4.76 4.34 2zc3A1 ASN 224 HB2 -0.03 0.20 0.27 -0.04 2.88 3.28 2zc3A1 ASN 224 HB3 -0.03 -0.04 0.11 -0.04 2.79 2.79 2zc3A1 ASN 224 HD21 -0.03 -0.00 0.00 -0.04 7.03 6.95 2zc3A1 ASN 224 HD22 -0.03 -0.00 -0.08 -0.04 7.74 7.58 2zc3A1 SER 225 H -0.02 0.13 -0.15 -0.55 8.46 7.87 2zc3A1 SER 225 HA -0.01 0.06 0.39 -0.75 4.49 4.18 2zc3A1 SER 225 HB2 -0.01 -0.05 0.06 -0.04 3.95 3.91 2zc3A1 SER 225 HB3 -0.01 0.03 -0.01 -0.04 3.93 3.89 2zc3A1 ILE 226 H -0.01 0.09 -0.22 -0.55 8.25 7.56 2zc3A1 ILE 226 HA -0.01 0.04 0.35 -0.75 4.18 3.81 2zc3A1 ILE 226 HB -0.01 0.11 0.12 -0.04 1.89 2.07 2zc3A1 ILE 226 HG12 -0.00 -0.00 0.02 -0.04 1.49 1.46 2zc3A1 ILE 226 HG13 -0.01 -0.09 0.01 -0.04 1.21 1.08 2zc3A1 ILE 226 HG23 -0.00 -0.01 -0.11 -0.04 0.93 0.77 2zc3A1 ILE 226 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.85 2zc3A1 LEU 227 H -0.02 0.38 -0.10 -0.55 8.37 8.08 2zc3A1 LEU 227 HA -0.02 -0.00 0.36 -0.75 4.35 3.93 2zc3A1 LEU 227 HB2 -0.02 0.08 0.05 -0.04 1.64 1.70 2zc3A1 LEU 227 HB3 -0.03 -0.06 -0.08 -0.04 1.64 1.43 2zc3A1 LEU 227 HG -0.02 0.00 -0.05 -0.04 1.64 1.53 2zc3A1 LEU 227 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.71 2zc3A1 LEU 227 HD23 -0.04 0.03 -0.22 -0.04 0.89 0.63 2zc3A1 ALA 228 H -0.02 0.52 -0.07 -0.55 8.40 8.29 2zc3A1 ALA 228 HA -0.02 -0.07 0.48 -0.75 4.34 3.98 2zc3A1 ALA 228 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.42 2zc3A1 GLY 229 H -0.01 0.09 0.06 -0.55 8.43 8.03 2zc3A1 GLY 229 HA2 -0.01 0.09 0.71 -0.51 4.01 4.29 2zc3A1 GLY 229 HA3 -0.01 0.05 0.26 -0.51 4.01 3.80 2zc3A1 THR 230 H -0.00 0.10 0.15 -0.55 8.28 7.98 2zc3A1 THR 230 HA -0.00 0.07 0.56 -0.75 4.39 4.26 2zc3A1 THR 230 HB -0.00 -0.00 0.04 -0.04 4.32 4.32 2zc3A1 THR 230 HG23 -0.00 -0.03 0.01 -0.04 1.22 1.16 2zc3A1 ASP 231 H 0.00 0.10 0.06 -0.55 8.40 8.01 2zc3A1 ASP 231 HA -0.00 0.28 0.64 -0.75 4.63 4.80 2zc3A1 ASP 231 HB2 0.00 -0.04 0.08 -0.04 2.71 2.72 2zc3A1 ASP 231 HB3 0.00 -0.01 0.06 -0.04 2.70 2.71