============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 8 0.840 28.608 11.642 13.428 -99.200 -91.000 TYR 9 0.840 22.018 2.803 13.506 -99.200 -91.000 TRP 13 1.040 22.881 -4.839 14.317 -99.200 -91.000 TRP6 13 1.020 21.371 -3.456 13.151 -99.200 -91.000 HIS 15 0.900 30.599 -7.468 9.201 -99.200 -91.000 HIS 17 0.900 26.223 -3.398 5.237 -99.200 -91.000 HIS 19 0.900 17.487 -0.516 1.261 -99.200 -91.000 TYR 20 0.840 21.519 6.094 0.545 -99.200 -91.000 TRP 27 1.040 13.836 2.983 -1.282 -99.200 -91.000 TRP6 27 1.020 14.223 3.126 1.046 -99.200 -91.000 PHE 58 1.000 20.365 3.861 9.909 -99.200 -91.000 TRP 65 1.040 16.002 -5.352 7.521 -99.200 -91.000 TRP6 65 1.020 16.764 -3.686 6.056 -99.200 -91.000 TYR 73 0.840 15.323 5.392 12.208 -99.200 -91.000 PHE 75 1.000 18.870 10.068 9.482 -99.200 -91.000 HIS 80 0.900 20.361 15.375 10.077 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c3vA1 ASP 85 HA 0.01 -0.13 0.25 -0.75 4.63 4.00 2c3vA1 ASP 85 HB2 0.01 -0.02 0.07 -0.04 2.71 2.73 2c3vA1 ASP 85 HB3 0.01 -0.02 0.10 -0.04 2.70 2.74 2c3vA1 ALA 86 H 0.01 0.06 0.06 -0.55 8.40 7.99 2c3vA1 ALA 86 HA 0.00 -0.01 0.25 -0.75 4.34 3.83 2c3vA1 ALA 86 HB3 0.01 0.01 -0.12 -0.04 1.41 1.27 2c3vA1 THR 87 H 0.00 0.03 0.07 -0.55 8.28 7.84 2c3vA1 THR 87 HA 0.01 0.13 0.48 -0.75 4.39 4.25 2c3vA1 THR 87 HB -0.00 -0.14 0.22 -0.04 4.32 4.36 2c3vA1 THR 87 HG23 -0.00 -0.04 0.13 -0.04 1.22 1.27 2c3vA1 ASP 88 H -0.01 0.03 0.17 -0.55 8.40 8.05 2c3vA1 ASP 88 HA -0.02 0.09 0.38 -0.75 4.63 4.33 2c3vA1 ASP 88 HB2 -0.02 -0.05 0.01 -0.04 2.71 2.61 2c3vA1 ASP 88 HB3 -0.03 0.08 -0.12 -0.04 2.70 2.59 2c3vA1 ILE 89 H -0.04 0.58 0.22 -0.55 8.25 8.46 2c3vA1 ILE 89 HA 0.05 0.33 0.82 -0.75 4.18 4.63 2c3vA1 ILE 89 HB -0.09 -0.09 0.06 -0.04 1.89 1.73 2c3vA1 ILE 89 HG12 0.07 0.12 -0.77 -0.04 1.49 0.86 2c3vA1 ILE 89 HG13 -0.00 -0.01 -0.26 -0.04 1.21 0.89 2c3vA1 ILE 89 HG23 0.02 0.05 -0.33 -0.04 0.93 0.63 2c3vA1 ILE 89 HD13 -0.02 -0.02 -0.32 -0.04 0.88 0.48 2c3vA1 THR 90 H -0.01 0.74 0.32 -0.55 8.28 8.79 2c3vA1 THR 90 HA -0.13 0.27 1.21 -0.75 4.39 4.99 2c3vA1 THR 90 HB -0.03 -0.06 0.08 -0.04 4.32 4.28 2c3vA1 THR 90 HG23 -0.19 0.01 -0.17 -0.04 1.22 0.83 2c3vA1 ILE 91 H -0.23 0.65 0.36 -0.55 8.25 8.48 2c3vA1 ILE 91 HA -0.11 0.28 1.03 -0.75 4.18 4.63 2c3vA1 ILE 91 HB -0.25 -0.05 0.02 -0.04 1.89 1.57 2c3vA1 ILE 91 HG12 -1.31 0.02 -0.25 -0.04 1.49 -0.09 2c3vA1 ILE 91 HG13 -0.33 -0.08 -0.70 -0.04 1.21 0.06 2c3vA1 ILE 91 HG23 -0.31 -0.01 -0.32 -0.04 0.93 0.25 2c3vA1 ILE 91 HD13 -0.51 -0.01 -0.24 -0.04 0.88 0.08 2c3vA1 TYR 92 H 0.18 0.66 0.44 -0.55 8.29 9.02 2c3vA1 TYR 92 HA -0.01 0.36 1.02 -0.75 4.56 5.19 2c3vA1 TYR 92 HB2 -0.01 -0.03 0.22 -0.04 3.06 3.20 2c3vA1 TYR 92 HB3 -0.02 0.04 0.04 -0.04 2.98 2.99 2c3vA1 TYR 92 HD2 -0.02 0.16 -0.06 -0.04 7.15 7.19 2c3vA1 TYR 92 HE2 -0.03 -0.05 -0.11 -0.04 6.85 6.62 2c3vA1 TYR 93 H 0.11 0.85 0.25 -0.55 8.29 8.95 2c3vA1 TYR 93 HA -0.19 0.16 0.93 -0.75 4.56 4.71 2c3vA1 TYR 93 HB2 -0.33 -0.06 -0.28 -0.04 3.06 2.35 2c3vA1 TYR 93 HB3 -0.15 0.06 -0.01 -0.04 2.98 2.84 2c3vA1 TYR 93 HD2 -0.32 0.03 -0.09 -0.04 7.15 6.74 2c3vA1 TYR 93 HE2 -0.22 -0.11 -0.10 -0.04 6.85 6.38 2c3vA1 LYS 94 H -0.29 0.51 0.32 -0.55 8.42 8.40 2c3vA1 LYS 94 HA -0.24 0.34 0.75 -0.75 4.32 4.42 2c3vA1 LYS 94 HB2 -0.17 0.02 0.14 -0.04 1.87 1.82 2c3vA1 LYS 94 HB3 -0.30 -0.26 0.31 -0.04 1.79 1.50 2c3vA1 LYS 94 HG2 -0.23 -0.06 -0.15 -0.04 1.46 0.97 2c3vA1 LYS 94 HG3 -0.15 0.14 0.07 -0.04 1.46 1.47 2c3vA1 LYS 94 HD2 -0.10 0.03 0.00 -0.04 1.69 1.58 2c3vA1 LYS 94 HD3 -0.14 -0.16 0.01 -0.04 1.68 1.35 2c3vA1 LYS 94 HE2 -0.09 0.08 -0.00 -0.04 2.99 2.93 2c3vA1 LYS 94 HE3 -0.08 -0.01 -0.02 -0.04 2.99 2.84 2c3vA1 THR 95 H -0.28 0.78 0.42 -0.55 8.28 8.64 2c3vA1 THR 95 HA -0.54 -0.04 0.67 -0.75 4.39 3.73 2c3vA1 THR 95 HB -0.99 0.09 -0.33 -0.04 4.32 3.05 2c3vA1 THR 95 HG23 0.03 0.08 -0.11 -0.04 1.22 1.17 2c3vA1 GLY 96 H -0.35 0.09 0.12 -0.55 8.43 7.74 2c3vA1 GLY 96 HA2 -0.07 0.25 0.84 -0.51 4.01 4.52 2c3vA1 GLY 96 HA3 -0.10 -0.02 0.36 -0.51 4.01 3.74 2c3vA1 TRP 97 H -0.09 0.01 -0.10 -0.55 7.97 7.25 2c3vA1 TRP 97 HA -0.01 0.03 0.53 -0.75 4.62 4.42 2c3vA1 TRP 97 HB2 0.06 0.07 -0.05 -0.04 3.23 3.26 2c3vA1 TRP 97 HB3 0.04 -0.05 -0.16 -0.04 3.23 3.02 2c3vA1 TRP 97 HD1 0.01 0.05 -0.03 -0.04 7.22 7.21 2c3vA1 TRP 97 HE1 0.03 0.02 -0.06 -0.04 10.20 10.15 2c3vA1 TRP 97 HE3 0.21 0.07 -0.19 -0.04 7.59 7.64 2c3vA1 TRP 97 HZ2 0.09 -0.00 -0.27 -0.04 7.44 7.22 2c3vA1 TRP 97 HZ3 0.29 -0.00 -0.36 -0.04 7.13 7.01 2c3vA1 TRP 97 HH2 0.21 -0.04 -0.36 -0.04 7.19 6.95 2c3vA1 THR 98 H 0.09 0.07 0.18 -0.55 8.28 8.08 2c3vA1 THR 98 HA -0.03 0.19 0.45 -0.75 4.39 4.24 2c3vA1 THR 98 HB -0.28 0.02 0.11 -0.04 4.32 4.13 2c3vA1 THR 98 HG23 -0.03 0.00 0.06 -0.04 1.22 1.21 2c3vA1 HIS 99 H 0.06 -0.04 -0.17 -0.55 8.41 7.72 2c3vA1 HIS 99 HA 0.09 0.26 0.85 -0.75 4.63 5.08 2c3vA1 HIS 99 HB2 -0.01 0.09 0.11 -0.04 3.26 3.42 2c3vA1 HIS 99 HB3 0.14 -0.01 0.08 -0.04 3.20 3.37 2c3vA1 HIS 99 HD2 -0.01 -0.03 -0.02 -0.04 6.97 6.87 2c3vA1 HIS 99 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.70 2c3vA1 PRO 100 HA 0.33 0.15 0.45 -0.51 4.44 4.85 2c3vA1 PRO 100 HB2 0.41 0.01 -0.12 -0.04 2.28 2.54 2c3vA1 PRO 100 HB3 0.59 -0.09 -0.04 -0.04 2.02 2.43 2c3vA1 PRO 100 HG2 0.16 0.06 0.02 -0.04 2.03 2.22 2c3vA1 PRO 100 HG3 0.20 0.10 -0.08 -0.04 2.03 2.20 2c3vA1 PRO 100 HD2 0.13 0.22 -0.10 -0.04 3.68 3.89 2c3vA1 PRO 100 HD3 0.18 0.23 -0.57 -0.04 3.65 3.45 2c3vA1 HIS 101 H 0.27 0.53 0.42 -0.55 8.41 9.08 2c3vA1 HIS 101 HA 0.10 0.24 0.77 -0.75 4.63 4.99 2c3vA1 HIS 101 HB2 -0.10 -0.20 -0.06 -0.04 3.26 2.87 2c3vA1 HIS 101 HB3 0.01 0.13 -0.35 -0.04 3.20 2.95 2c3vA1 HIS 101 HD2 0.00 0.20 -0.57 -0.04 6.97 6.56 2c3vA1 HIS 101 HE1 -0.00 -0.04 -0.15 -0.04 7.75 7.52 2c3vA1 ILE 102 H 0.13 0.72 0.24 -0.55 8.25 8.79 2c3vA1 ILE 102 HA -0.10 0.14 0.96 -0.75 4.18 4.43 2c3vA1 ILE 102 HB 0.06 0.01 -0.11 -0.04 1.89 1.81 2c3vA1 ILE 102 HG12 0.00 -0.02 -0.37 -0.04 1.49 1.06 2c3vA1 ILE 102 HG13 -0.79 -0.00 -0.11 -0.04 1.21 0.27 2c3vA1 ILE 102 HG23 0.08 0.03 -0.05 -0.04 0.93 0.95 2c3vA1 ILE 102 HD13 -0.19 -0.01 -0.21 -0.04 0.88 0.44 2c3vA1 HIS 103 H 0.21 0.70 0.36 -0.55 8.41 9.13 2c3vA1 HIS 103 HA 0.19 0.03 0.71 -0.75 4.63 4.81 2c3vA1 HIS 103 HB2 0.32 0.12 -0.15 -0.04 3.26 3.52 2c3vA1 HIS 103 HB3 0.51 0.05 0.14 -0.04 3.20 3.85 2c3vA1 HIS 103 HD2 0.11 -0.05 -0.13 -0.04 6.97 6.85 2c3vA1 HIS 103 HE1 0.17 0.29 -0.09 -0.04 7.75 8.08 2c3vA1 TYR 104 H -0.24 0.17 0.25 -0.55 8.29 7.92 2c3vA1 TYR 104 HA -0.58 0.29 1.05 -0.75 4.56 4.57 2c3vA1 TYR 104 HB2 -0.27 0.06 -0.11 -0.04 3.06 2.70 2c3vA1 TYR 104 HB3 -0.14 -0.01 -0.45 -0.04 2.98 2.33 2c3vA1 TYR 104 HD2 -0.13 -0.01 -0.45 -0.04 7.15 6.53 2c3vA1 TYR 104 HE2 -0.05 0.01 -0.06 -0.04 6.85 6.72 2c3vA1 SER 105 H -0.88 0.63 0.33 -0.55 8.46 8.00 2c3vA1 SER 105 HA -0.63 0.30 0.64 -0.75 4.49 4.04 2c3vA1 SER 105 HB2 -1.99 0.03 -0.18 -0.04 3.95 1.77 2c3vA1 SER 105 HB3 -1.45 -0.04 0.09 -0.04 3.93 2.49 2c3vA1 LEU 106 H -0.12 0.29 0.06 -0.55 8.37 8.06 2c3vA1 LEU 106 HA -0.04 0.14 0.94 -0.75 4.35 4.64 2c3vA1 LEU 106 HB2 0.15 0.01 0.01 -0.04 1.64 1.78 2c3vA1 LEU 106 HB3 0.03 0.00 0.15 -0.04 1.64 1.78 2c3vA1 LEU 106 HG -0.01 0.01 -0.21 -0.04 1.64 1.38 2c3vA1 LEU 106 HD13 -0.03 0.02 -0.10 -0.04 0.93 0.78 2c3vA1 LEU 106 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 2c3vA1 ASN 107 H -0.05 0.81 0.44 -0.55 8.53 9.19 2c3vA1 ASN 107 HA -0.03 0.07 0.42 -0.75 4.76 4.46 2c3vA1 ASN 107 HB2 -0.02 0.07 -0.19 -0.04 2.88 2.69 2c3vA1 ASN 107 HB3 -0.02 0.03 0.21 -0.04 2.79 2.97 2c3vA1 ASN 107 HD21 -0.01 -0.02 -0.00 -0.04 7.03 6.95 2c3vA1 ASN 107 HD22 -0.01 0.01 -0.06 -0.04 7.74 7.64 2c3vA1 GLN 108 H -0.09 0.09 -0.34 -0.55 8.47 7.58 2c3vA1 GLN 108 HA -0.07 0.01 0.16 -0.75 4.36 3.71 2c3vA1 GLN 108 HB2 -0.02 0.18 -0.03 -0.04 2.15 2.25 2c3vA1 GLN 108 HB3 -0.00 -0.02 0.17 -0.04 2.02 2.12 2c3vA1 GLN 108 HG2 -0.01 0.01 -0.03 -0.04 2.40 2.33 2c3vA1 GLN 108 HG3 -0.02 -0.08 -0.18 -0.04 2.39 2.06 2c3vA1 GLN 108 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 2c3vA1 GLN 108 HE22 0.01 0.00 -0.04 -0.04 7.69 7.62 2c3vA1 GLY 109 H -0.09 0.28 -0.55 -0.55 8.43 7.53 2c3vA1 GLY 109 HA2 -0.02 0.12 0.55 -0.51 4.01 4.14 2c3vA1 GLY 109 HA3 -0.05 0.04 0.35 -0.51 4.01 3.84 2c3vA1 ALA 110 H -0.02 0.08 0.14 -0.55 8.40 8.05 2c3vA1 ALA 110 HA 0.08 0.06 0.53 -0.75 4.34 4.25 2c3vA1 ALA 110 HB3 0.03 0.02 0.07 -0.04 1.41 1.48 2c3vA1 TRP 111 H 0.36 0.07 0.15 -0.55 7.97 8.00 2c3vA1 TRP 111 HA -0.20 0.21 0.57 -0.75 4.62 4.45 2c3vA1 TRP 111 HB2 -0.04 -0.05 0.08 -0.04 3.23 3.19 2c3vA1 TRP 111 HB3 -0.19 0.08 -0.02 -0.04 3.23 3.06 2c3vA1 TRP 111 HD1 -0.05 -0.01 0.02 -0.04 7.22 7.14 2c3vA1 TRP 111 HE1 -0.05 0.02 -0.06 -0.04 10.20 10.06 2c3vA1 TRP 111 HE3 -1.27 -0.03 -0.26 -0.04 7.59 5.99 2c3vA1 TRP 111 HZ2 -0.05 0.02 -0.10 -0.04 7.44 7.27 2c3vA1 TRP 111 HZ3 -0.18 0.08 -0.24 -0.04 7.13 6.75 2c3vA1 TRP 111 HH2 -0.04 -0.02 -0.28 -0.04 7.19 6.81 2c3vA1 THR 112 H -0.22 0.43 0.31 -0.55 8.28 8.24 2c3vA1 THR 112 HA -0.06 0.04 0.53 -0.75 4.39 4.15 2c3vA1 THR 112 HB 0.09 0.13 -0.04 -0.04 4.32 4.46 2c3vA1 THR 112 HG23 -0.51 0.04 0.14 -0.04 1.22 0.85 2c3vA1 THR 113 H 0.06 0.10 0.14 -0.55 8.28 8.03 2c3vA1 THR 113 HA 0.10 0.08 0.62 -0.75 4.39 4.43 2c3vA1 THR 113 HB 0.03 0.06 0.08 -0.04 4.32 4.45 2c3vA1 THR 113 HG23 0.04 -0.00 0.05 -0.04 1.22 1.26 2c3vA1 LEU 114 H 0.02 0.10 0.10 -0.55 8.37 8.05 2c3vA1 LEU 114 HA -0.04 0.01 0.22 -0.75 4.35 3.79 2c3vA1 LEU 114 HB2 -0.03 -0.00 0.04 -0.04 1.64 1.61 2c3vA1 LEU 114 HB3 -0.04 0.02 -0.05 -0.04 1.64 1.52 2c3vA1 LEU 114 HG -0.13 0.01 0.02 -0.04 1.64 1.51 2c3vA1 LEU 114 HD13 0.01 -0.00 -0.05 -0.04 0.93 0.85 2c3vA1 LEU 114 HD23 -0.32 0.00 -0.13 -0.04 0.89 0.40 2c3vA1 PRO 115 HA -0.10 -0.04 0.23 -0.51 4.44 4.01 2c3vA1 PRO 115 HB2 -0.53 -0.03 -0.02 -0.04 2.28 1.66 2c3vA1 PRO 115 HB3 -0.33 -0.01 0.02 -0.04 2.02 1.66 2c3vA1 PRO 115 HG2 -0.13 0.18 -0.07 -0.04 2.03 1.97 2c3vA1 PRO 115 HG3 -0.36 0.05 0.06 -0.04 2.03 1.74 2c3vA1 PRO 115 HD2 -0.01 0.15 0.19 -0.04 3.68 3.96 2c3vA1 PRO 115 HD3 -0.09 0.09 0.30 -0.04 3.65 3.91 2c3vA1 GLY 116 H 0.09 0.41 0.06 -0.55 8.43 8.44 2c3vA1 GLY 116 HA2 0.16 -0.02 0.28 -0.51 4.01 3.91 2c3vA1 GLY 116 HA3 0.23 0.19 0.68 -0.51 4.01 4.61 2c3vA1 VAL 117 H 0.19 0.55 0.32 -0.55 8.24 8.75 2c3vA1 VAL 117 HA 0.07 0.13 0.60 -0.75 4.13 4.18 2c3vA1 VAL 117 HB 0.17 -0.03 0.15 -0.04 2.12 2.37 2c3vA1 VAL 117 HG13 0.04 0.06 -0.05 -0.04 0.97 0.98 2c3vA1 VAL 117 HG23 0.19 -0.02 0.03 -0.04 0.95 1.11 2c3vA1 PRO 118 HA -0.50 0.22 0.65 -0.51 4.44 4.30 2c3vA1 PRO 118 HB2 -0.10 -0.00 -0.07 -0.04 2.28 2.06 2c3vA1 PRO 118 HB3 -0.30 0.08 0.06 -0.04 2.02 1.82 2c3vA1 PRO 118 HG2 -0.05 -0.02 0.08 -0.04 2.03 2.00 2c3vA1 PRO 118 HG3 -0.11 0.04 0.07 -0.04 2.03 1.98 2c3vA1 PRO 118 HD2 -0.02 0.03 0.23 -0.04 3.68 3.88 2c3vA1 PRO 118 HD3 -0.01 0.21 0.27 -0.04 3.65 4.08 2c3vA1 LEU 119 H -0.04 0.55 0.20 -0.55 8.37 8.53 2c3vA1 LEU 119 HA -0.01 0.19 0.76 -0.75 4.35 4.55 2c3vA1 LEU 119 HB2 0.13 0.00 -0.11 -0.04 1.64 1.61 2c3vA1 LEU 119 HB3 0.06 -0.03 -0.21 -0.04 1.64 1.42 2c3vA1 LEU 119 HG 0.07 0.03 -0.33 -0.04 1.64 1.37 2c3vA1 LEU 119 HD13 0.28 -0.01 -0.45 -0.04 0.93 0.72 2c3vA1 LEU 119 HD23 0.14 -0.01 -0.33 -0.04 0.89 0.64 2c3vA1 THR 120 H -0.01 0.51 0.28 -0.55 8.28 8.51 2c3vA1 THR 120 HA 0.01 0.12 0.77 -0.75 4.39 4.54 2c3vA1 THR 120 HB -0.02 0.02 0.14 -0.04 4.32 4.43 2c3vA1 THR 120 HG23 0.00 0.05 -0.02 -0.04 1.22 1.21 2c3vA1 LYS 121 H 0.02 0.11 0.17 -0.55 8.42 8.17 2c3vA1 LYS 121 HA 0.02 0.07 0.38 -0.75 4.32 4.04 2c3vA1 LYS 121 HB2 0.01 -0.07 0.14 -0.04 1.87 1.91 2c3vA1 LYS 121 HB3 0.01 0.13 -0.01 -0.04 1.79 1.88 2c3vA1 LYS 121 HG2 0.01 0.05 0.07 -0.04 1.46 1.55 2c3vA1 LYS 121 HG3 0.02 0.02 0.10 -0.04 1.46 1.56 2c3vA1 LYS 121 HD2 0.01 -0.04 0.03 -0.04 1.69 1.64 2c3vA1 LYS 121 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 2c3vA1 LYS 121 HE2 -0.00 -0.05 0.02 -0.04 2.99 2.92 2c3vA1 LYS 121 HE3 0.00 0.07 0.02 -0.04 2.99 3.04 2c3vA1 SER 122 H 0.04 0.19 0.27 -0.55 8.46 8.41 2c3vA1 SER 122 HA 0.05 0.10 0.77 -0.75 4.49 4.65 2c3vA1 SER 122 HB2 0.14 0.05 0.02 -0.04 3.95 4.12 2c3vA1 SER 122 HB3 0.10 0.07 0.08 -0.04 3.93 4.14 2c3vA1 GLU 123 H 0.04 0.12 0.05 -0.55 8.60 8.26 2c3vA1 GLU 123 HA 0.01 0.15 0.47 -0.75 4.29 4.16 2c3vA1 GLU 123 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 2c3vA1 GLU 123 HB3 0.01 -0.00 0.11 -0.04 1.99 2.07 2c3vA1 GLU 123 HG2 -0.00 0.02 0.10 -0.04 2.34 2.42 2c3vA1 GLU 123 HG3 0.00 0.03 0.07 -0.04 2.34 2.40 2c3vA1 GLU 125 HA -0.02 -0.06 0.09 -0.75 4.29 3.56 2c3vA1 GLU 125 HB2 -0.02 0.04 0.09 -0.04 2.09 2.16 2c3vA1 GLU 125 HB3 -0.02 -0.04 0.15 -0.04 1.99 2.04 2c3vA1 GLU 125 HG2 -0.03 -0.00 -0.22 -0.04 2.34 2.04 2c3vA1 GLU 125 HG3 -0.02 -0.03 -0.01 -0.04 2.34 2.24 2c3vA1 GLY 126 H -0.03 0.13 0.07 -0.55 8.43 8.05 2c3vA1 GLY 126 HA2 -0.06 0.04 0.28 -0.51 4.01 3.76 2c3vA1 GLY 126 HA3 -0.07 0.15 0.69 -0.51 4.01 4.26 2c3vA1 VAL 128 HA 0.03 -0.12 0.22 -0.75 4.13 3.51 2c3vA1 VAL 128 HB 0.06 -0.07 -0.37 -0.04 2.12 1.70 2c3vA1 VAL 128 HG13 0.05 -0.00 -0.22 -0.04 0.97 0.76 2c3vA1 VAL 128 HG23 0.17 0.03 -0.10 -0.04 0.95 1.01 2c3vA1 LYS 129 H -0.02 0.54 0.25 -0.55 8.42 8.63 2c3vA1 LYS 129 HA -0.22 0.36 1.13 -0.75 4.32 4.83 2c3vA1 LYS 129 HB2 -0.37 -0.02 -0.11 -0.04 1.87 1.33 2c3vA1 LYS 129 HB3 -0.13 0.02 0.00 -0.04 1.79 1.64 2c3vA1 LYS 129 HG2 -0.28 -0.04 -0.31 -0.04 1.46 0.79 2c3vA1 LYS 129 HG3 -0.83 0.01 -0.10 -0.04 1.46 0.50 2c3vA1 LYS 129 HD2 -0.13 -0.03 -0.07 -0.04 1.69 1.42 2c3vA1 LYS 129 HD3 -0.11 -0.00 -0.10 -0.04 1.68 1.42 2c3vA1 LYS 129 HE2 -0.15 -0.03 -0.16 -0.04 2.99 2.61 2c3vA1 LYS 129 HE3 -0.20 -0.01 -0.11 -0.04 2.99 2.63 2c3vA1 VAL 130 H -0.22 0.63 0.37 -0.55 8.24 8.48 2c3vA1 VAL 130 HA -0.09 0.08 0.54 -0.75 4.13 3.90 2c3vA1 VAL 130 HB -0.04 0.07 -0.08 -0.04 2.12 2.03 2c3vA1 VAL 130 HG13 -0.11 -0.00 -0.14 -0.04 0.97 0.68 2c3vA1 VAL 130 HG23 -0.05 0.02 -0.04 -0.04 0.95 0.83 2c3vA1 THR 131 H -0.09 0.23 0.15 -0.55 8.28 8.02 2c3vA1 THR 131 HA -0.12 0.31 0.98 -0.75 4.39 4.81 2c3vA1 THR 131 HB -0.06 -0.02 0.08 -0.04 4.32 4.28 2c3vA1 THR 131 HG23 -0.05 -0.01 -0.29 -0.04 1.22 0.82 2c3vA1 ILE 132 H -0.12 0.82 0.21 -0.55 8.25 8.61 2c3vA1 ILE 132 HA -0.09 0.11 0.80 -0.75 4.18 4.25 2c3vA1 ILE 132 HB -0.21 0.01 0.12 -0.04 1.89 1.76 2c3vA1 ILE 132 HG12 -0.92 -0.03 -0.12 -0.04 1.49 0.38 2c3vA1 ILE 132 HG13 -0.28 0.04 -0.17 -0.04 1.21 0.76 2c3vA1 ILE 132 HG23 -0.20 0.02 -0.12 -0.04 0.93 0.58 2c3vA1 ILE 132 HD13 -0.29 -0.02 -0.23 -0.04 0.88 0.30 2c3vA1 GLU 133 H -0.02 0.17 0.11 -0.55 8.60 8.31 2c3vA1 GLU 133 HA -0.02 -0.01 0.54 -0.75 4.29 4.04 2c3vA1 GLU 133 HB2 -0.01 0.03 0.11 -0.04 2.09 2.18 2c3vA1 GLU 133 HB3 0.00 0.00 0.11 -0.04 1.99 2.06 2c3vA1 GLU 133 HG2 -0.00 0.01 -0.22 -0.04 2.34 2.09 2c3vA1 GLU 133 HG3 -0.01 -0.01 0.01 -0.04 2.34 2.29 2c3vA1 ALA 134 H -0.01 0.20 0.16 -0.55 8.40 8.20 2c3vA1 ALA 134 HA -0.01 0.09 0.68 -0.75 4.34 4.35 2c3vA1 ALA 134 HB3 -0.01 0.05 -0.19 -0.04 1.41 1.22 2c3vA1 GLU 135 H -0.00 0.12 0.08 -0.55 8.60 8.25 2c3vA1 GLU 135 HA 0.00 0.08 0.70 -0.75 4.29 4.32 2c3vA1 GLU 135 HB2 0.00 0.04 0.05 -0.04 2.09 2.13 2c3vA1 GLU 135 HB3 0.00 0.04 0.11 -0.04 1.99 2.10 2c3vA1 GLU 135 HG2 0.00 0.00 -0.05 -0.04 2.34 2.25 2c3vA1 GLU 135 HG3 0.00 -0.04 -0.02 -0.04 2.34 2.24 2c3vA1 GLU 136 H 0.00 0.06 0.18 -0.55 8.60 8.29 2c3vA1 GLU 136 HA 0.01 0.30 0.59 -0.75 4.29 4.44 2c3vA1 GLU 136 HB2 0.00 -0.01 0.18 -0.04 2.09 2.23 2c3vA1 GLU 136 HB3 0.00 -0.05 0.12 -0.04 1.99 2.02 2c3vA1 GLU 136 HG2 0.01 -0.02 -0.07 -0.04 2.34 2.22 2c3vA1 GLU 136 HG3 0.01 0.17 0.04 -0.04 2.34 2.52 2c3vA1 GLY 137 H 0.01 0.23 0.24 -0.55 8.43 8.37 2c3vA1 GLY 137 HA2 0.02 -0.00 0.31 -0.51 4.01 3.82 2c3vA1 GLY 137 HA3 0.01 0.04 0.32 -0.51 4.01 3.87 2c3vA1 SER 138 H 0.01 0.22 -0.05 -0.55 8.46 8.10 2c3vA1 SER 138 HA 0.00 0.11 0.58 -0.75 4.49 4.43 2c3vA1 SER 138 HB2 0.01 0.10 0.01 -0.04 3.95 4.03 2c3vA1 SER 138 HB3 -0.00 -0.07 -0.03 -0.04 3.93 3.79 2c3vA1 GLN 139 H -0.01 0.20 0.24 -0.55 8.47 8.36 2c3vA1 GLN 139 HA 0.02 0.26 0.70 -0.75 4.36 4.58 2c3vA1 GLN 139 HB2 0.00 0.07 -0.16 -0.04 2.15 2.02 2c3vA1 GLN 139 HB3 -0.01 -0.07 0.09 -0.04 2.02 1.98 2c3vA1 GLN 139 HG2 -0.02 0.04 -0.14 -0.04 2.40 2.24 2c3vA1 GLN 139 HG3 -0.01 -0.00 -0.13 -0.04 2.39 2.21 2c3vA1 GLN 139 HE21 -0.01 -0.00 -0.07 -0.04 6.97 6.84 2c3vA1 GLN 139 HE22 -0.02 0.02 -0.11 -0.04 7.69 7.53 2c3vA1 LEU 140 H 0.02 0.77 0.32 -0.55 8.37 8.93 2c3vA1 LEU 140 HA -0.07 0.14 0.87 -0.75 4.35 4.53 2c3vA1 LEU 140 HB2 -0.06 0.04 -0.02 -0.04 1.64 1.56 2c3vA1 LEU 140 HB3 -0.07 -0.08 0.02 -0.04 1.64 1.47 2c3vA1 LEU 140 HG 0.02 0.10 -0.00 -0.04 1.64 1.71 2c3vA1 LEU 140 HD13 0.06 -0.00 -0.44 -0.04 0.93 0.50 2c3vA1 LEU 140 HD23 -0.40 -0.01 -0.17 -0.04 0.89 0.27 2c3vA1 ARG 141 H -0.22 0.55 0.36 -0.55 8.46 8.60 2c3vA1 ARG 141 HA -0.00 0.28 0.92 -0.75 4.34 4.78 2c3vA1 ARG 141 HB2 -0.36 -0.08 0.18 -0.04 1.90 1.60 2c3vA1 ARG 141 HB3 0.07 0.05 -0.00 -0.04 1.80 1.88 2c3vA1 ARG 141 HG2 -0.06 -0.08 -0.21 -0.04 1.67 1.28 2c3vA1 ARG 141 HG3 -0.02 -0.01 -0.04 -0.04 1.67 1.56 2c3vA1 ARG 141 HD2 0.01 0.05 -0.08 -0.04 3.22 3.17 2c3vA1 ARG 141 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.08 2c3vA1 ALA 142 H 0.16 0.58 0.35 -0.55 8.40 8.94 2c3vA1 ALA 142 HA 0.14 0.30 1.20 -0.75 4.34 5.23 2c3vA1 ALA 142 HB3 0.04 -0.01 -0.13 -0.04 1.41 1.26 2c3vA1 ALA 143 H 0.30 0.77 0.44 -0.55 8.40 9.36 2c3vA1 ALA 143 HA 0.44 0.10 0.68 -0.75 4.34 4.81 2c3vA1 ALA 143 HB3 0.47 -0.01 0.01 -0.04 1.41 1.84 2c3vA1 PHE 144 H 0.67 0.55 0.34 -0.55 8.34 9.34 2c3vA1 PHE 144 HA 0.19 0.32 1.03 -0.75 4.62 5.40 2c3vA1 PHE 144 HB2 0.21 -0.09 0.14 -0.04 3.15 3.38 2c3vA1 PHE 144 HB3 0.13 0.07 0.05 -0.04 3.06 3.27 2c3vA1 PHE 144 HD2 -0.04 0.07 -0.07 -0.04 7.28 7.20 2c3vA1 PHE 144 HE2 -0.15 0.02 -0.19 -0.04 7.38 7.01 2c3vA1 PHE 144 HZ -0.15 0.02 -0.21 -0.04 7.32 6.95 2c3vA1 ASN 145 H 0.10 0.69 0.43 -0.55 8.53 9.20 2c3vA1 ASN 145 HA -0.64 0.24 0.98 -0.75 4.76 4.59 2c3vA1 ASN 145 HB2 -1.42 -0.15 0.15 -0.04 2.88 1.42 2c3vA1 ASN 145 HB3 -2.50 0.03 -0.18 -0.04 2.79 0.09 2c3vA1 ASN 145 HD21 -0.22 0.60 -0.02 -0.04 7.03 7.35 2c3vA1 ASN 145 HD22 -0.60 -0.05 -0.19 -0.04 7.74 6.86 2c3vA1 ASN 146 H -1.16 0.36 0.27 -0.55 8.53 7.45 2c3vA1 ASN 146 HA -0.70 0.19 0.48 -0.75 4.76 3.97 2c3vA1 ASN 146 HB2 -1.14 -0.02 0.11 -0.04 2.88 1.79 2c3vA1 ASN 146 HB3 -2.65 0.03 0.05 -0.04 2.79 0.18 2c3vA1 ASN 146 HD21 -0.24 0.07 -0.08 -0.04 7.03 6.75 2c3vA1 ASN 146 HD22 -0.31 0.03 0.01 -0.04 7.74 7.43 2c3vA1 GLY 147 H -0.53 0.06 -0.36 -0.55 8.43 7.05 2c3vA1 GLY 147 HA2 -0.61 0.06 0.29 -0.51 4.01 3.24 2c3vA1 GLY 147 HA3 -0.31 0.24 0.61 -0.51 4.01 4.04 2c3vA1 SER 148 H -0.41 -0.12 -0.33 -0.55 8.46 7.06 2c3vA1 SER 148 HA -0.17 0.24 0.79 -0.75 4.49 4.60 2c3vA1 SER 148 HB2 -0.18 -0.03 -0.09 -0.04 3.95 3.61 2c3vA1 SER 148 HB3 -0.11 0.02 0.12 -0.04 3.93 3.92 2c3vA1 GLY 149 H -0.39 0.03 -0.02 -0.55 8.43 7.50 2c3vA1 GLY 149 HA2 -0.03 0.04 0.22 -0.51 4.01 3.72 2c3vA1 GLY 149 HA3 -0.01 0.21 0.42 -0.51 4.01 4.12 2c3vA1 GLN 150 H -0.41 -0.03 -0.09 -0.55 8.47 7.39 2c3vA1 GLN 150 HA 0.07 0.22 0.91 -0.75 4.36 4.80 2c3vA1 GLN 150 HB2 -0.49 -0.13 0.10 -0.04 2.15 1.59 2c3vA1 GLN 150 HB3 0.14 0.07 0.04 -0.04 2.02 2.22 2c3vA1 GLN 150 HG2 -0.14 -0.01 -0.09 -0.04 2.40 2.13 2c3vA1 GLN 150 HG3 0.02 0.03 -0.01 -0.04 2.39 2.39 2c3vA1 GLN 150 HE21 0.04 0.03 -0.07 -0.04 6.97 6.94 2c3vA1 GLN 150 HE22 -0.02 0.04 -0.17 -0.04 7.69 7.50 2c3vA1 TRP 151 H 0.37 0.24 0.18 -0.55 7.97 8.21 2c3vA1 TRP 151 HA 0.21 0.33 1.08 -0.75 4.62 5.49 2c3vA1 TRP 151 HB2 0.11 -0.01 -0.02 -0.04 3.23 3.27 2c3vA1 TRP 151 HB3 0.16 -0.04 -0.14 -0.04 3.23 3.18 2c3vA1 TRP 151 HD1 -0.01 0.21 -0.20 -0.04 7.22 7.18 2c3vA1 TRP 151 HE1 -0.07 0.01 -0.12 -0.04 10.20 9.98 2c3vA1 TRP 151 HE3 0.17 0.00 -0.22 -0.04 7.59 7.50 2c3vA1 TRP 151 HZ2 -0.17 -0.01 -0.11 -0.04 7.44 7.11 2c3vA1 TRP 151 HZ3 0.18 0.06 -0.30 -0.04 7.13 7.03 2c3vA1 TRP 151 HH2 -0.31 0.02 -0.15 -0.04 7.19 6.71 2c3vA1 ASP 152 H 0.75 0.82 0.28 -0.55 8.40 9.70 2c3vA1 ASP 152 HA 0.44 0.04 0.73 -0.75 4.63 5.08 2c3vA1 ASP 152 HB2 0.45 0.07 -0.01 -0.04 2.71 3.17 2c3vA1 ASP 152 HB3 0.69 0.04 0.18 -0.04 2.70 3.57 2c3vA1 ASN 153 H 0.29 0.14 0.05 -0.55 8.53 8.46 2c3vA1 ASN 153 HA 0.29 0.27 0.93 -0.75 4.76 5.50 2c3vA1 ASN 153 HB2 0.06 0.11 0.10 -0.04 2.88 3.11 2c3vA1 ASN 153 HB3 0.21 0.03 -0.14 -0.04 2.79 2.86 2c3vA1 ASN 153 HD21 -0.06 0.07 -0.05 -0.04 7.03 6.94 2c3vA1 ASN 153 HD22 -0.15 0.09 -0.04 -0.04 7.74 7.60 2c3vA1 ASN 154 H 0.12 0.10 -0.05 -0.55 8.53 8.15 2c3vA1 ASN 154 HA -0.10 0.08 0.28 -0.75 4.76 4.28 2c3vA1 ASN 154 HB2 -1.89 -0.03 -0.41 -0.04 2.88 0.52 2c3vA1 ASN 154 HB3 -0.45 0.07 -0.11 -0.04 2.79 2.26 2c3vA1 ASN 154 HD21 -0.07 -0.02 0.04 -0.04 7.03 6.93 2c3vA1 ASN 154 HD22 -0.30 0.53 0.01 -0.04 7.74 7.94 2c3vA1 GLN 155 H 0.04 -0.00 -0.05 -0.55 8.47 7.91 2c3vA1 GLN 155 HA 0.02 0.01 0.25 -0.75 4.36 3.89 2c3vA1 GLN 155 HB2 -0.01 0.20 0.10 -0.04 2.15 2.40 2c3vA1 GLN 155 HB3 0.00 0.03 0.23 -0.04 2.02 2.25 2c3vA1 GLN 155 HG2 0.04 -0.02 0.04 -0.04 2.40 2.42 2c3vA1 GLN 155 HG3 0.03 -0.06 -0.17 -0.04 2.39 2.15 2c3vA1 GLN 155 HE21 0.02 0.02 0.01 -0.04 6.97 6.98 2c3vA1 GLN 155 HE22 0.03 -0.03 0.01 -0.04 7.69 7.67 2c3vA1 GLY 156 H -0.02 0.08 -0.47 -0.55 8.43 7.47 2c3vA1 GLY 156 HA2 -0.05 -0.04 0.26 -0.51 4.01 3.68 2c3vA1 GLY 156 HA3 -0.04 0.14 0.63 -0.51 4.01 4.24 2c3vA1 ARG 157 H -0.07 0.49 -0.28 -0.55 8.46 8.04 2c3vA1 ARG 157 HA -0.03 0.04 0.54 -0.75 4.34 4.14 2c3vA1 ARG 157 HB2 -0.11 0.11 0.14 -0.04 1.90 2.00 2c3vA1 ARG 157 HB3 -0.06 -0.05 0.11 -0.04 1.80 1.76 2c3vA1 ARG 157 HG2 -0.03 -0.06 0.02 -0.04 1.67 1.56 2c3vA1 ARG 157 HG3 -0.04 0.05 0.03 -0.04 1.67 1.67 2c3vA1 ARG 157 HD2 -0.03 -0.03 0.04 -0.04 3.22 3.16 2c3vA1 ARG 157 HD3 -0.02 -0.06 0.03 -0.04 3.22 3.13 2c3vA1 ASP 158 H -0.11 0.29 -0.15 -0.55 8.40 7.88 2c3vA1 ASP 158 HA -0.04 -0.06 0.22 -0.75 4.63 4.00 2c3vA1 ASP 158 HB2 0.09 0.23 0.12 -0.04 2.71 3.11 2c3vA1 ASP 158 HB3 0.19 -0.02 0.13 -0.04 2.70 2.95 2c3vA1 TYR 159 H 0.22 0.67 0.31 -0.55 8.29 8.93 2c3vA1 TYR 159 HA -0.09 0.18 0.87 -0.75 4.56 4.77 2c3vA1 TYR 159 HB2 0.28 -0.02 0.04 -0.04 3.06 3.32 2c3vA1 TYR 159 HB3 -0.35 0.06 -0.10 -0.04 2.98 2.55 2c3vA1 TYR 159 HD2 0.22 0.09 -0.05 -0.04 7.15 7.36 2c3vA1 TYR 159 HE2 0.26 0.08 -0.15 -0.04 6.85 7.00 2c3vA1 ASP 160 H -0.20 0.19 0.11 -0.55 8.40 7.96 2c3vA1 ASP 160 HA -0.08 0.31 1.01 -0.75 4.63 5.12 2c3vA1 ASP 160 HB2 -0.12 -0.03 0.10 -0.04 2.71 2.62 2c3vA1 ASP 160 HB3 -0.08 -0.00 -0.02 -0.04 2.70 2.56 2c3vA1 PHE 161 H 0.03 0.63 0.27 -0.55 8.34 8.72 2c3vA1 PHE 161 HA -0.37 0.13 0.77 -0.75 4.62 4.39 2c3vA1 PHE 161 HB2 -0.10 -0.07 -0.07 -0.04 3.15 2.87 2c3vA1 PHE 161 HB3 -0.21 0.11 -0.18 -0.04 3.06 2.74 2c3vA1 PHE 161 HD2 -0.21 0.01 -0.23 -0.04 7.28 6.82 2c3vA1 PHE 161 HE2 0.17 -0.03 -0.24 -0.04 7.38 7.24 2c3vA1 PHE 161 HZ -0.00 -0.04 -0.19 -0.04 7.32 7.04 2c3vA1 SER 162 H -0.16 0.14 0.03 -0.55 8.46 7.93 2c3vA1 SER 162 HA 0.06 0.17 0.78 -0.75 4.49 4.75 2c3vA1 SER 162 HB2 0.15 0.02 -0.01 -0.04 3.95 4.08 2c3vA1 SER 162 HB3 0.08 0.04 0.12 -0.04 3.93 4.12 2c3vA1 SER 163 H 0.07 0.49 0.15 -0.55 8.46 8.62 2c3vA1 SER 163 HA 0.06 0.13 0.19 -0.75 4.49 4.12 2c3vA1 SER 163 HB2 0.04 -0.11 0.04 -0.04 3.95 3.88 2c3vA1 SER 163 HB3 0.03 -0.14 -0.56 -0.04 3.93 3.22 2c3vA1 GLY 164 H 0.04 0.59 0.23 -0.55 8.43 8.74 2c3vA1 GLY 164 HA2 -0.03 -0.10 0.35 -0.51 4.01 3.72 2c3vA1 GLY 164 HA3 -0.06 0.17 0.92 -0.51 4.01 4.53 2c3vA1 VAL 165 H -0.25 0.13 0.25 -0.55 8.24 7.81 2c3vA1 VAL 165 HA -0.11 0.37 0.97 -0.75 4.13 4.60 2c3vA1 VAL 165 HB -0.07 -0.11 0.10 -0.04 2.12 2.00 2c3vA1 VAL 165 HG13 0.15 0.04 -0.26 -0.04 0.97 0.86 2c3vA1 VAL 165 HG23 -0.01 -0.02 -0.08 -0.04 0.95 0.81 2c3vA1 HIS 166 H 0.08 0.56 0.36 -0.55 8.41 8.87 2c3vA1 HIS 166 HA 0.12 0.06 0.88 -0.75 4.63 4.93 2c3vA1 HIS 166 HB2 0.26 -0.03 -0.04 -0.04 3.26 3.42 2c3vA1 HIS 166 HB3 0.29 0.01 0.01 -0.04 3.20 3.47 2c3vA1 HIS 166 HD2 0.07 0.11 -0.20 -0.04 6.97 6.91 2c3vA1 HIS 166 HE1 0.09 -0.02 -0.12 -0.04 7.75 7.66 2c3vA1 THR 167 H 0.20 0.67 0.29 -0.55 8.28 8.89 2c3vA1 THR 167 HA 0.19 0.18 0.98 -0.75 4.39 4.98 2c3vA1 THR 167 HB 0.04 0.00 -0.00 -0.04 4.32 4.32 2c3vA1 THR 167 HG23 0.02 -0.04 -0.25 -0.04 1.22 0.90 2c3vA1 LEU 168 H 0.12 0.76 0.29 -0.55 8.37 8.99 2c3vA1 LEU 168 HA 0.08 0.33 0.91 -0.75 4.35 4.92 2c3vA1 LEU 168 HB2 0.20 0.00 -0.08 -0.04 1.64 1.72 2c3vA1 LEU 168 HB3 0.06 0.09 0.15 -0.04 1.64 1.89 2c3vA1 LEU 168 HG -0.02 -0.08 -0.32 -0.04 1.64 1.18 2c3vA1 LEU 168 HD13 -0.07 -0.00 -0.30 -0.04 0.93 0.52 2c3vA1 LEU 168 HD23 -0.78 -0.01 -0.13 -0.04 0.89 -0.07 2c3vA1 ALA 169 H 0.01 0.68 0.20 -0.55 8.40 8.74 2c3vA1 ALA 169 HA -0.14 0.06 0.89 -0.75 4.34 4.40 2c3vA1 ALA 169 HB3 -0.05 0.04 -0.08 -0.04 1.41 1.28 2c3vA1 ASP 170 H -0.14 0.24 0.15 -0.55 8.40 8.10 2c3vA1 ASP 170 HA -0.04 0.02 0.35 -0.75 4.63 4.20 2c3vA1 ASP 170 HB2 -0.02 0.11 0.07 -0.04 2.71 2.82 2c3vA1 ASP 170 HB3 -0.02 0.01 0.18 -0.04 2.70 2.83 2c3vA1 GLY 171 H 0.06 0.06 -0.27 -0.55 8.43 7.73 2c3vA1 GLY 171 HA2 0.30 -0.05 0.21 -0.51 4.01 3.95 2c3vA1 GLY 171 HA3 0.15 0.09 0.39 -0.51 4.01 4.12 2c3vA1 ARG 172 H 0.05 0.52 -0.35 -0.55 8.46 8.12 2c3vA1 ARG 172 HA 0.07 0.15 0.84 -0.75 4.34 4.65 2c3vA1 ARG 172 HB2 0.03 -0.01 0.02 -0.04 1.90 1.90 2c3vA1 ARG 172 HB3 0.04 0.00 -0.02 -0.04 1.80 1.78 2c3vA1 ARG 172 HG2 0.04 -0.02 -0.07 -0.04 1.67 1.58 2c3vA1 ARG 172 HG3 0.03 0.18 -0.01 -0.04 1.67 1.83 2c3vA1 ARG 172 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.17 2c3vA1 ARG 172 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 2c3vA1 ILE 173 H 0.07 0.20 0.19 -0.55 8.25 8.16 2c3vA1 ILE 173 HA 0.11 0.41 1.14 -0.75 4.18 5.08 2c3vA1 ILE 173 HB 0.04 -0.03 0.12 -0.04 1.89 1.98 2c3vA1 ILE 173 HG12 0.13 0.01 -0.19 -0.04 1.49 1.40 2c3vA1 ILE 173 HG13 0.09 -0.08 -0.30 -0.04 1.21 0.87 2c3vA1 ILE 173 HG23 0.16 -0.00 -0.21 -0.04 0.93 0.85 2c3vA1 ILE 173 HD13 -0.22 0.01 -0.06 -0.04 0.88 0.56 2c3vA1 LEU 174 H 0.10 0.67 0.34 -0.55 8.37 8.94 2c3vA1 LEU 174 HA 0.07 0.10 0.86 -0.75 4.35 4.62 2c3vA1 LEU 174 HB2 0.04 0.05 0.06 -0.04 1.64 1.75 2c3vA1 LEU 174 HB3 0.03 0.08 0.07 -0.04 1.64 1.79 2c3vA1 LEU 174 HG 0.03 -0.04 -0.23 -0.04 1.64 1.36 2c3vA1 LEU 174 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.85 2c3vA1 LEU 174 HD23 0.03 0.01 0.05 -0.04 0.89 0.94 2c3vA1 SER 175 H 0.07 0.07 0.16 -0.55 8.46 8.21 2c3vA1 SER 175 HA 0.12 0.00 0.82 -0.75 4.49 4.67 2c3vA1 SER 175 HB2 0.04 0.00 0.14 -0.04 3.95 4.09 2c3vA1 SER 175 HB3 0.02 0.00 0.21 -0.04 3.93 4.12 2c3vA1 GLY 176 H -0.07 0.61 0.19 -0.55 8.43 8.61 2c3vA1 GLY 176 HA2 -0.04 -0.05 0.22 -0.51 4.01 3.63 2c3vA1 GLY 176 HA3 -0.03 0.09 0.42 -0.51 4.01 3.97 2c3vA1 THR 177 H -0.09 0.04 0.07 -0.55 8.28 7.75 2c3vA1 THR 177 HA -0.46 0.10 0.35 -0.75 4.39 3.62 2c3vA1 THR 177 HB -0.45 0.06 0.05 -0.04 4.32 3.94 2c3vA1 THR 177 HG23 -0.13 -0.03 -0.04 -0.04 1.22 0.98 2c3vA1 PRO 178 HA -0.11 0.18 0.32 -0.51 4.44 4.32 2c3vA1 PRO 178 HB2 -0.13 0.04 -0.01 -0.04 2.28 2.14 2c3vA1 PRO 178 HB3 -0.10 0.06 -0.03 -0.04 2.02 1.91 2c3vA1 PRO 178 HG2 -0.21 0.05 -0.03 -0.04 2.03 1.81 2c3vA1 PRO 178 HG3 -0.17 0.05 -0.05 -0.04 2.03 1.82 2c3vA1 PRO 178 HD2 -0.62 0.07 0.07 -0.04 3.68 3.16 2c3vA1 PRO 178 HD3 -1.28 0.11 0.10 -0.04 3.65 2.55