============================================================================= 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. HIS 3 0.900 -10.003 -23.156 3.732 -99.200 -91.000 TRP 16 1.040 7.048 -5.276 14.893 -99.200 -91.000 TRP6 16 1.020 6.794 -2.965 15.312 -99.200 -91.000 HIS 20 0.900 19.063 -7.870 1.028 -99.200 -91.000 HIS 28 0.900 -0.028 -10.967 -4.568 -99.200 -91.000 TYR 37 0.840 -13.540 0.461 8.532 -99.200 -91.000 TRP 39 1.040 -6.392 -4.394 4.818 -99.200 -91.000 TRP6 39 1.020 -4.842 -3.869 6.510 -99.200 -91.000 PHE 44 1.000 0.742 8.710 3.026 -99.200 -91.000 TYR 61 0.840 -8.633 -0.705 -2.706 -99.200 -91.000 TYR 77 0.840 -7.378 -4.199 0.229 -99.200 -91.000 HIS 88 0.900 13.224 1.933 11.704 -99.200 -91.000 HIS 89 0.900 14.176 3.325 4.484 -99.200 -91.000 TYR 95 0.840 -10.418 -3.029 6.116 -99.200 -91.000 PHE 99 1.000 -15.857 5.858 -0.116 -99.200 -91.000 TYR 109 0.840 0.685 -6.513 6.393 -99.200 -91.000 HIS 112 0.900 8.070 -0.937 11.973 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c34A18 GLY -2 HA2 0.03 -0.05 0.21 -0.51 4.01 3.70 2c34A18 GLY -2 HA3 0.03 -0.05 0.13 -0.51 4.01 3.61 2c34A18 SER -1 H 0.02 0.09 0.10 -0.55 8.46 8.12 2c34A18 SER -1 HA -0.09 0.10 0.72 -0.75 4.49 4.47 2c34A18 SER -1 HB2 -0.03 -0.01 0.07 -0.04 3.95 3.93 2c34A18 SER -1 HB3 -0.02 -0.01 0.12 -0.04 3.93 3.98 2c34A18 HIS 0 H -0.35 0.22 0.25 -0.55 8.41 7.98 2c34A18 HIS 0 HA -0.00 0.12 0.69 -0.75 4.63 4.68 2c34A18 HIS 0 HB2 0.00 0.00 0.13 -0.04 3.26 3.35 2c34A18 HIS 0 HB3 0.00 0.11 -0.19 -0.04 3.20 3.07 2c34A18 HIS 0 HD2 0.00 0.04 -0.24 -0.04 6.97 6.72 2c34A18 HIS 0 HE1 -0.00 0.00 0.00 -0.04 7.75 7.71 2c34A18 MET 1 H 0.13 0.21 0.17 -0.55 8.47 8.42 2c34A18 MET 1 HA 0.02 0.21 0.89 -0.75 4.52 4.89 2c34A18 MET 1 HB2 0.03 0.07 0.05 -0.04 2.15 2.26 2c34A18 MET 1 HB3 0.02 -0.25 0.23 -0.04 2.03 1.98 2c34A18 MET 1 HG2 -0.00 -0.03 -0.36 -0.04 2.63 2.20 2c34A18 MET 1 HG3 -0.01 -0.00 -0.03 -0.04 2.56 2.48 2c34A18 MET 1 HE3 -0.04 -0.01 -0.04 -0.04 2.10 1.97 2c34A18 ILE 2 H 0.03 -0.08 0.22 -0.55 8.25 7.88 2c34A18 ILE 2 HA 0.04 0.28 0.88 -0.75 4.18 4.63 2c34A18 ILE 2 HB 0.05 0.05 -0.09 -0.04 1.89 1.86 2c34A18 ILE 2 HG12 0.02 -0.00 -0.11 -0.04 1.49 1.35 2c34A18 ILE 2 HG13 0.03 0.05 0.08 -0.04 1.21 1.33 2c34A18 ILE 2 HG23 0.02 -0.01 -0.02 -0.04 0.93 0.88 2c34A18 ILE 2 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 2c34A18 ALA 3 H 0.02 -0.15 0.18 -0.55 8.40 7.90 2c34A18 ALA 3 HA 0.02 0.08 0.41 -0.75 4.34 4.10 2c34A18 ALA 3 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 2c34A18 PRO 4 HA 0.02 0.07 0.40 -0.51 4.44 4.42 2c34A18 PRO 4 HB2 0.02 0.07 0.06 -0.04 2.28 2.39 2c34A18 PRO 4 HB3 0.02 0.08 0.05 -0.04 2.02 2.12 2c34A18 PRO 4 HG2 0.02 0.04 0.01 -0.04 2.03 2.06 2c34A18 PRO 4 HG3 0.01 0.03 0.06 -0.04 2.03 2.10 2c34A18 PRO 4 HD2 0.03 0.01 -0.19 -0.04 3.68 3.49 2c34A18 PRO 4 HD3 0.02 0.01 0.16 -0.04 3.65 3.79 2c34A18 LEU 5 H 0.02 -0.11 0.34 -0.55 8.37 8.08 2c34A18 LEU 5 HA 0.02 0.20 0.80 -0.75 4.35 4.61 2c34A18 LEU 5 HB2 0.02 -0.10 0.13 -0.04 1.64 1.65 2c34A18 LEU 5 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 2c34A18 LEU 5 HG 0.02 0.15 -0.65 -0.04 1.64 1.12 2c34A18 LEU 5 HD13 0.01 -0.03 0.00 -0.04 0.93 0.87 2c34A18 LEU 5 HD23 0.01 0.03 0.05 -0.04 0.89 0.95 2c34A18 SER 6 H 0.02 -0.16 0.32 -0.55 8.46 8.10 2c34A18 SER 6 HA 0.02 0.23 0.81 -0.75 4.49 4.79 2c34A18 SER 6 HB2 0.02 0.07 -0.09 -0.04 3.95 3.90 2c34A18 SER 6 HB3 0.02 -0.04 0.03 -0.04 3.93 3.90 2c34A18 VAL 7 H 0.03 -0.22 0.26 -0.55 8.24 7.75 2c34A18 VAL 7 HA 0.04 0.29 0.88 -0.75 4.13 4.58 2c34A18 VAL 7 HB 0.04 -0.08 0.15 -0.04 2.12 2.20 2c34A18 VAL 7 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 2c34A18 VAL 7 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 2c34A18 LYS 8 H 0.06 0.23 0.10 -0.55 8.42 8.24 2c34A18 LYS 8 HA 0.04 0.01 0.49 -0.75 4.32 4.11 2c34A18 LYS 8 HB2 0.05 0.16 -0.18 -0.04 1.87 1.86 2c34A18 LYS 8 HB3 0.09 -0.03 -0.07 -0.04 1.79 1.73 2c34A18 LYS 8 HG2 0.07 -0.00 -0.06 -0.04 1.46 1.43 2c34A18 LYS 8 HG3 0.07 0.17 -0.25 -0.04 1.46 1.40 2c34A18 LYS 8 HD2 0.02 -0.16 0.13 -0.04 1.69 1.65 2c34A18 LYS 8 HD3 0.02 0.02 0.06 -0.04 1.68 1.74 2c34A18 LYS 8 HE2 -0.04 0.10 0.04 -0.04 2.99 3.05 2c34A18 LYS 8 HE3 -0.03 -0.04 0.03 -0.04 2.99 2.91 2c34A18 ASP 9 H 0.05 0.13 0.09 -0.55 8.40 8.12 2c34A18 ASP 9 HA 0.07 0.01 0.48 -0.75 4.63 4.43 2c34A18 ASP 9 HB2 0.05 -0.03 0.09 -0.04 2.71 2.78 2c34A18 ASP 9 HB3 0.05 0.02 0.13 -0.04 2.70 2.87 2c34A18 ASN 10 H 0.07 0.09 0.09 -0.55 8.53 8.24 2c34A18 ASN 10 HA 0.22 0.27 0.90 -0.75 4.76 5.39 2c34A18 ASN 10 HB2 0.09 -0.29 -0.31 -0.04 2.88 2.34 2c34A18 ASN 10 HB3 0.22 0.48 -0.14 -0.04 2.79 3.31 2c34A18 ASN 10 HD21 0.12 -0.11 -0.02 -0.04 7.03 6.97 2c34A18 ASN 10 HD22 0.12 0.08 0.06 -0.04 7.74 7.97 2c34A18 ASP 11 H -0.01 0.13 0.10 -0.55 8.40 8.07 2c34A18 ASP 11 HA -0.47 0.15 0.44 -0.75 4.63 4.00 2c34A18 ASP 11 HB2 0.29 0.01 0.22 -0.04 2.71 3.19 2c34A18 ASP 11 HB3 -1.06 0.07 0.10 -0.04 2.70 1.77 2c34A18 LYS 12 H -0.51 0.28 0.18 -0.55 8.42 7.81 2c34A18 LYS 12 HA -0.12 0.12 0.83 -0.75 4.32 4.40 2c34A18 LYS 12 HB2 -0.22 0.10 0.05 -0.04 1.87 1.75 2c34A18 LYS 12 HB3 -0.31 -0.11 0.25 -0.04 1.79 1.58 2c34A18 LYS 12 HG2 -0.09 -0.00 -0.00 -0.04 1.46 1.32 2c34A18 LYS 12 HG3 -0.07 0.04 -0.13 -0.04 1.46 1.25 2c34A18 LYS 12 HD2 0.01 0.02 -0.10 -0.04 1.69 1.58 2c34A18 LYS 12 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 2c34A18 LYS 12 HE2 0.00 -0.00 -0.10 -0.04 2.99 2.85 2c34A18 LYS 12 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 2c34A18 TRP 13 H 0.13 0.26 0.05 -0.55 7.97 7.87 2c34A18 TRP 13 HA 0.03 0.02 0.63 -0.75 4.62 4.55 2c34A18 TRP 13 HB2 -0.05 0.01 0.20 -0.04 3.23 3.34 2c34A18 TRP 13 HB3 -0.11 0.00 0.04 -0.04 3.23 3.13 2c34A18 TRP 13 HD1 -0.04 0.04 0.12 -0.04 7.22 7.29 2c34A18 TRP 13 HE1 -0.03 -0.00 0.07 -0.04 10.20 10.19 2c34A18 TRP 13 HE3 -0.65 0.02 -0.03 -0.04 7.59 6.89 2c34A18 TRP 13 HZ2 -0.03 -0.02 0.03 -0.04 7.44 7.38 2c34A18 TRP 13 HZ3 -0.50 0.00 -0.04 -0.04 7.13 6.56 2c34A18 TRP 13 HH2 -0.03 -0.00 -0.01 -0.04 7.19 7.10 2c34A18 VAL 14 H 0.11 0.45 0.19 -0.55 8.24 8.43 2c34A18 VAL 14 HA 0.09 0.08 0.64 -0.75 4.13 4.18 2c34A18 VAL 14 HB 0.03 -0.17 0.20 -0.04 2.12 2.14 2c34A18 VAL 14 HG13 0.05 -0.02 -0.18 -0.04 0.97 0.78 2c34A18 VAL 14 HG23 -0.00 0.05 -0.08 -0.04 0.95 0.87 2c34A18 ASP 15 H 0.02 0.12 0.17 -0.55 8.40 8.16 2c34A18 ASP 15 HA 0.00 -0.05 0.87 -0.75 4.63 4.69 2c34A18 ASP 15 HB2 -0.01 -0.03 0.14 -0.04 2.71 2.78 2c34A18 ASP 15 HB3 -0.06 0.04 0.20 -0.04 2.70 2.84 2c34A18 THR 16 H -0.09 0.48 0.15 -0.55 8.28 8.27 2c34A18 THR 16 HA -0.01 0.08 0.37 -0.75 4.39 4.07 2c34A18 THR 16 HB -0.02 0.16 -0.40 -0.04 4.32 4.02 2c34A18 THR 16 HG23 -0.05 0.07 -0.36 -0.04 1.22 0.83 2c34A18 HIS 17 H 0.09 0.15 0.10 -0.55 8.41 8.21 2c34A18 HIS 17 HA -0.02 0.19 0.93 -0.75 4.63 4.97 2c34A18 HIS 17 HB2 -0.01 0.01 0.08 -0.04 3.26 3.31 2c34A18 HIS 17 HB3 -0.01 -0.09 0.22 -0.04 3.20 3.27 2c34A18 HIS 17 HD2 -0.01 0.03 0.07 -0.04 6.97 7.01 2c34A18 HIS 17 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.66 2c34A18 VAL 18 H 0.14 0.18 0.15 -0.55 8.24 8.16 2c34A18 VAL 18 HA 0.02 0.22 0.89 -0.75 4.13 4.50 2c34A18 VAL 18 HB 0.04 -0.03 0.08 -0.04 2.12 2.16 2c34A18 VAL 18 HG13 0.02 0.05 -0.12 -0.04 0.97 0.88 2c34A18 VAL 18 HG23 0.01 -0.00 -0.11 -0.04 0.95 0.81 2c34A18 GLY 19 H 0.03 0.50 0.16 -0.55 8.43 8.58 2c34A18 GLY 19 HA2 0.02 0.08 0.28 -0.51 4.01 3.88 2c34A18 GLY 19 HA3 0.02 -0.12 0.04 -0.51 4.01 3.45 2c34A18 LYS 20 H 0.04 0.01 -0.92 -0.55 8.42 6.99 2c34A18 LYS 20 HA 0.00 0.08 0.37 -0.75 4.32 4.02 2c34A18 LYS 20 HB2 0.07 -0.12 -0.11 -0.04 1.87 1.66 2c34A18 LYS 20 HB3 0.03 0.02 0.09 -0.04 1.79 1.90 2c34A18 LYS 20 HG2 0.04 -0.04 -0.02 -0.04 1.46 1.40 2c34A18 LYS 20 HG3 -0.00 0.08 -0.08 -0.04 1.46 1.42 2c34A18 LYS 20 HD2 -0.04 0.08 -0.04 -0.04 1.69 1.65 2c34A18 LYS 20 HD3 0.02 -0.11 -0.02 -0.04 1.68 1.52 2c34A18 LYS 20 HE2 -0.09 0.03 -0.02 -0.04 2.99 2.87 2c34A18 LYS 20 HE3 -0.27 0.00 -0.01 -0.04 2.99 2.68 2c34A18 THR 21 H 0.00 0.37 0.34 -0.55 8.28 8.44 2c34A18 THR 21 HA 0.00 -0.02 -0.02 -0.75 4.39 3.60 2c34A18 THR 21 HB -0.00 -0.04 0.15 -0.04 4.32 4.39 2c34A18 THR 21 HG23 -0.00 -0.02 -0.18 -0.04 1.22 0.98 2c34A18 THR 22 H -0.01 0.37 0.21 -0.55 8.28 8.31 2c34A18 THR 22 HA -0.03 0.10 0.79 -0.75 4.39 4.51 2c34A18 THR 22 HB -0.02 -0.12 0.26 -0.04 4.32 4.40 2c34A18 THR 22 HG23 -0.03 -0.00 -0.11 -0.04 1.22 1.04 2c34A18 GLU 23 H -0.06 0.23 0.15 -0.55 8.60 8.38 2c34A18 GLU 23 HA -0.08 0.26 0.63 -0.75 4.29 4.34 2c34A18 GLU 23 HB2 -0.05 0.01 0.01 -0.04 2.09 2.03 2c34A18 GLU 23 HB3 -0.13 -0.01 0.11 -0.04 1.99 1.92 2c34A18 GLU 23 HG2 -0.64 -0.05 -0.26 -0.04 2.34 1.36 2c34A18 GLU 23 HG3 -0.09 -0.02 -0.09 -0.04 2.34 2.10 2c34A18 ILE 24 H -0.15 0.28 0.25 -0.55 8.25 8.07 2c34A18 ILE 24 HA -0.25 0.15 0.89 -0.75 4.18 4.21 2c34A18 ILE 24 HB -0.10 -0.06 0.24 -0.04 1.89 1.92 2c34A18 ILE 24 HG12 -0.05 0.07 -0.23 -0.04 1.49 1.25 2c34A18 ILE 24 HG13 -0.05 0.16 -0.48 -0.04 1.21 0.79 2c34A18 ILE 24 HG23 -0.23 -0.00 -0.13 -0.04 0.93 0.52 2c34A18 ILE 24 HD13 0.12 -0.02 -0.06 -0.04 0.88 0.88 2c34A18 HIS 25 H -0.41 0.20 0.03 -0.55 8.41 7.68 2c34A18 HIS 25 HA -0.06 0.14 0.72 -0.75 4.63 4.67 2c34A18 HIS 25 HB2 -0.07 0.01 0.19 -0.04 3.26 3.36 2c34A18 HIS 25 HB3 -0.06 0.03 0.02 -0.04 3.20 3.14 2c34A18 HIS 25 HD2 -0.03 -0.00 -0.13 -0.04 6.97 6.76 2c34A18 HIS 25 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.66 2c34A18 LEU 26 H -0.03 0.58 0.25 -0.55 8.37 8.63 2c34A18 LEU 26 HA -0.23 0.10 0.69 -0.75 4.35 4.16 2c34A18 LEU 26 HB2 -0.05 -0.04 0.14 -0.04 1.64 1.65 2c34A18 LEU 26 HB3 -0.69 0.05 0.05 -0.04 1.64 1.01 2c34A18 LEU 26 HG -0.37 0.03 -0.10 -0.04 1.64 1.16 2c34A18 LEU 26 HD13 -0.69 0.00 -0.03 -0.04 0.93 0.16 2c34A18 LEU 26 HD23 -1.05 0.00 -0.05 -0.04 0.89 -0.26 2c34A18 LYS 27 H -0.11 0.12 0.18 -0.55 8.42 8.06 2c34A18 LYS 27 HA 0.01 0.23 0.86 -0.75 4.32 4.67 2c34A18 LYS 27 HB2 -0.01 -0.02 0.04 -0.04 1.87 1.84 2c34A18 LYS 27 HB3 0.02 0.05 0.12 -0.04 1.79 1.94 2c34A18 LYS 27 HG2 -0.02 0.06 -0.07 -0.04 1.46 1.38 2c34A18 LYS 27 HG3 -0.04 -0.02 -0.10 -0.04 1.46 1.26 2c34A18 LYS 27 HD2 -0.03 -0.04 -0.00 -0.04 1.69 1.58 2c34A18 LYS 27 HD3 -0.01 0.05 -0.00 -0.04 1.68 1.68 2c34A18 LYS 27 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.88 2c34A18 LYS 27 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.90 2c34A18 GLY 28 H 0.09 0.33 0.11 -0.55 8.43 8.42 2c34A18 GLY 28 HA2 0.50 -0.03 0.33 -0.51 4.01 4.31 2c34A18 GLY 28 HA3 0.18 0.06 0.29 -0.51 4.01 4.04 2c34A18 ASN 29 H 0.43 0.12 -0.12 -0.55 8.53 8.42 2c34A18 ASN 29 HA 0.14 0.13 0.43 -0.75 4.76 4.71 2c34A18 ASN 29 HB2 0.13 0.24 -0.26 -0.04 2.88 2.96 2c34A18 ASN 29 HB3 0.18 -0.06 0.04 -0.04 2.79 2.90 2c34A18 ASN 29 HD21 0.09 -0.00 -0.09 -0.04 7.03 6.99 2c34A18 ASN 29 HD22 0.06 0.03 -0.09 -0.04 7.74 7.70 2c34A18 PRO 30 HA 0.34 0.15 0.40 -0.51 4.44 4.82 2c34A18 PRO 30 HB2 0.14 0.10 0.00 -0.04 2.28 2.48 2c34A18 PRO 30 HB3 0.37 0.02 0.09 -0.04 2.02 2.45 2c34A18 PRO 30 HG2 0.13 0.44 0.33 -0.04 2.03 2.89 2c34A18 PRO 30 HG3 0.24 -0.07 0.08 -0.04 2.03 2.24 2c34A18 PRO 30 HD2 0.12 0.12 0.20 -0.04 3.68 4.07 2c34A18 PRO 30 HD3 0.16 0.13 -0.00 -0.04 3.65 3.90 2c34A18 THR 31 H 0.12 0.07 -0.48 -0.55 8.28 7.44 2c34A18 THR 31 HA 0.03 0.14 0.45 -0.75 4.39 4.25 2c34A18 THR 31 HB 0.04 0.03 0.06 -0.04 4.32 4.40 2c34A18 THR 31 HG23 0.06 -0.02 -0.13 -0.04 1.22 1.09 2c34A18 THR 32 H 0.12 0.20 -0.77 -0.55 8.28 7.29 2c34A18 THR 32 HA 0.05 0.16 0.81 -0.75 4.39 4.66 2c34A18 THR 32 HB 0.15 -0.05 -0.01 -0.04 4.32 4.38 2c34A18 THR 32 HG23 0.14 -0.01 -0.06 -0.04 1.22 1.25 2c34A18 GLY 33 H 0.08 0.17 0.06 -0.55 8.43 8.19 2c34A18 GLY 33 HA2 -0.17 0.09 0.50 -0.51 4.01 3.91 2c34A18 GLY 33 HA3 -0.18 0.06 0.33 -0.51 4.01 3.71 2c34A18 TYR 34 H 0.08 0.05 0.03 -0.55 8.29 7.90 2c34A18 TYR 34 HA -0.25 0.08 0.26 -0.75 4.56 3.91 2c34A18 TYR 34 HB2 -1.61 -0.03 -0.09 -0.04 3.06 1.30 2c34A18 TYR 34 HB3 -1.34 -0.01 -0.31 -0.04 2.98 1.28 2c34A18 TYR 34 HD2 -0.28 0.05 -0.01 -0.04 7.15 6.86 2c34A18 TYR 34 HE2 -0.09 -0.02 -0.03 -0.04 6.85 6.67 2c34A18 MET 35 H -0.24 0.32 0.02 -0.55 8.47 8.02 2c34A18 MET 35 HA 0.44 0.07 0.66 -0.75 4.52 4.94 2c34A18 MET 35 HB2 0.29 0.07 -0.03 -0.04 2.15 2.44 2c34A18 MET 35 HB3 0.10 0.18 0.08 -0.04 2.03 2.36 2c34A18 MET 35 HG2 0.24 -0.12 -0.57 -0.04 2.63 2.14 2c34A18 MET 35 HG3 0.72 -0.04 -0.15 -0.04 2.56 3.05 2c34A18 MET 35 HE3 -0.02 0.02 -0.03 -0.04 2.10 2.03 2c34A18 TRP 36 H 0.14 0.17 -0.03 -0.55 7.97 7.71 2c34A18 TRP 36 HA -0.05 0.30 0.82 -0.75 4.62 4.93 2c34A18 TRP 36 HB2 -2.66 -0.04 0.01 -0.04 3.23 0.50 2c34A18 TRP 36 HB3 -0.83 0.02 0.08 -0.04 3.23 2.45 2c34A18 TRP 36 HD1 -0.61 0.03 -0.13 -0.04 7.22 6.47 2c34A18 TRP 36 HE1 -0.60 0.02 -0.06 -0.04 10.20 9.52 2c34A18 TRP 36 HE3 -0.09 0.09 -0.36 -0.04 7.59 7.19 2c34A18 TRP 36 HZ2 -0.17 -0.00 -0.13 -0.04 7.44 7.10 2c34A18 TRP 36 HZ3 0.07 0.13 -0.98 -0.04 7.13 6.30 2c34A18 TRP 36 HH2 0.04 0.12 -0.74 -0.04 7.19 6.58 2c34A18 THR 37 H 0.17 0.44 -0.02 -0.55 8.28 8.31 2c34A18 THR 37 HA 0.21 0.20 0.81 -0.75 4.39 4.86 2c34A18 THR 37 HB 0.26 -0.02 -0.17 -0.04 4.32 4.35 2c34A18 THR 37 HG23 0.14 0.07 -0.23 -0.04 1.22 1.16 2c34A18 ARG 38 H 0.21 0.17 0.09 -0.55 8.46 8.38 2c34A18 ARG 38 HA 0.17 0.28 0.92 -0.75 4.34 4.95 2c34A18 ARG 38 HB2 0.29 -0.07 0.14 -0.04 1.90 2.22 2c34A18 ARG 38 HB3 0.44 0.12 0.00 -0.04 1.80 2.32 2c34A18 ARG 38 HG2 0.13 0.05 -0.05 -0.04 1.67 1.76 2c34A18 ARG 38 HG3 0.14 -0.04 -0.16 -0.04 1.67 1.57 2c34A18 ARG 38 HD2 0.08 -0.07 -0.07 -0.04 3.22 3.13 2c34A18 ARG 38 HD3 0.09 -0.05 -0.03 -0.04 3.22 3.19 2c34A18 VAL 39 H 0.06 0.61 0.14 -0.55 8.24 8.49 2c34A18 VAL 39 HA -0.03 -0.02 0.24 -0.75 4.13 3.56 2c34A18 VAL 39 HB -0.08 0.01 -0.03 -0.04 2.12 1.98 2c34A18 VAL 39 HG13 -0.07 0.02 -0.06 -0.04 0.97 0.81 2c34A18 VAL 39 HG23 0.02 0.02 -0.28 -0.04 0.95 0.67 2c34A18 GLY 40 H -0.13 0.11 0.10 -0.55 8.43 7.96 2c34A18 GLY 40 HA2 -0.49 0.11 0.41 -0.51 4.01 3.52 2c34A18 GLY 40 HA3 -0.20 0.01 0.35 -0.51 4.01 3.66 2c34A18 PHE 41 H -0.11 0.18 -0.75 -0.55 8.34 7.10 2c34A18 PHE 41 HA 0.00 0.19 0.79 -0.75 4.62 4.85 2c34A18 PHE 41 HB2 0.03 0.17 0.08 -0.04 3.15 3.39 2c34A18 PHE 41 HB3 0.02 -0.03 0.09 -0.04 3.06 3.10 2c34A18 PHE 41 HD2 0.01 -0.08 -0.00 -0.04 7.28 7.16 2c34A18 PHE 41 HE2 -0.00 -0.11 -0.01 -0.04 7.38 7.22 2c34A18 PHE 41 HZ -0.01 -0.13 0.00 -0.04 7.32 7.15 2c34A18 VAL 42 H 0.03 0.11 -0.31 -0.55 8.24 7.52 2c34A18 VAL 42 HA 0.05 0.08 0.41 -0.75 4.13 3.92 2c34A18 VAL 42 HB -0.00 -0.10 -0.17 -0.04 2.12 1.80 2c34A18 VAL 42 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.89 2c34A18 VAL 42 HG23 -0.03 0.02 -0.61 -0.04 0.95 0.30 2c34A18 GLY 43 H 0.03 0.27 0.16 -0.55 8.43 8.35 2c34A18 GLY 43 HA2 -0.06 0.30 0.84 -0.51 4.01 4.59 2c34A18 GLY 43 HA3 -0.10 -0.04 0.33 -0.51 4.01 3.70 2c34A18 LYS 44 H 0.06 0.06 -0.50 -0.55 8.42 7.49 2c34A18 LYS 44 HA -0.01 0.07 0.41 -0.75 4.32 4.05 2c34A18 LYS 44 HB2 0.08 0.08 -0.05 -0.04 1.87 1.94 2c34A18 LYS 44 HB3 -0.02 -0.09 0.11 -0.04 1.79 1.75 2c34A18 LYS 44 HG2 0.04 -0.00 -0.05 -0.04 1.46 1.41 2c34A18 LYS 44 HG3 0.12 -0.04 -0.18 -0.04 1.46 1.32 2c34A18 LYS 44 HD2 0.34 0.07 0.06 -0.04 1.69 2.12 2c34A18 LYS 44 HD3 0.05 -0.03 0.05 -0.04 1.68 1.70 2c34A18 LYS 44 HE2 0.08 -0.04 0.00 -0.04 2.99 2.99 2c34A18 LYS 44 HE3 0.16 0.05 0.03 -0.04 2.99 3.19 2c34A18 ASP 45 H -0.03 0.05 0.15 -0.55 8.40 8.03 2c34A18 ASP 45 HA -0.01 0.18 0.70 -0.75 4.63 4.74 2c34A18 ASP 45 HB2 -0.03 -0.06 0.22 -0.04 2.71 2.80 2c34A18 ASP 45 HB3 -0.02 0.01 0.04 -0.04 2.70 2.68 2c34A18 VAL 46 H -0.07 0.03 0.16 -0.55 8.24 7.81 2c34A18 VAL 46 HA -0.06 0.15 0.83 -0.75 4.13 4.30 2c34A18 VAL 46 HB -0.06 -0.02 0.07 -0.04 2.12 2.06 2c34A18 VAL 46 HG13 -0.14 0.02 -0.04 -0.04 0.97 0.77 2c34A18 VAL 46 HG23 -0.09 0.01 -0.02 -0.04 0.95 0.82 2c34A18 LEU 47 H -0.11 0.07 0.25 -0.55 8.37 8.03 2c34A18 LEU 47 HA -0.79 0.22 0.90 -0.75 4.35 3.93 2c34A18 LEU 47 HB2 -0.00 -0.04 0.17 -0.04 1.64 1.72 2c34A18 LEU 47 HB3 0.14 -0.01 0.10 -0.04 1.64 1.83 2c34A18 LEU 47 HG 0.01 0.04 0.12 -0.04 1.64 1.78 2c34A18 LEU 47 HD13 0.12 -0.04 0.04 -0.04 0.93 1.02 2c34A18 LEU 47 HD23 0.09 0.03 -0.27 -0.04 0.89 0.70 2c34A18 SER 48 H -0.09 0.09 0.25 -0.55 8.46 8.16 2c34A18 SER 48 HA -0.04 0.02 0.46 -0.75 4.49 4.18 2c34A18 SER 48 HB2 -0.03 0.02 0.30 -0.04 3.95 4.20 2c34A18 SER 48 HB3 -0.03 0.08 0.25 -0.04 3.93 4.19 2c34A18 ASP 49 H -0.04 0.07 -0.01 -0.55 8.40 7.87 2c34A18 ASP 49 HA -0.06 0.20 0.60 -0.75 4.63 4.62 2c34A18 ASP 49 HB2 -0.00 -0.22 0.13 -0.04 2.71 2.57 2c34A18 ASP 49 HB3 -0.01 0.03 0.08 -0.04 2.70 2.75 2c34A18 GLU 50 H -0.03 -0.06 0.18 -0.55 8.60 8.15 2c34A18 GLU 50 HA -0.01 0.28 0.85 -0.75 4.29 4.65 2c34A18 GLU 50 HB2 -0.01 0.05 0.04 -0.04 2.09 2.13 2c34A18 GLU 50 HB3 -0.01 0.06 -0.11 -0.04 1.99 1.89 2c34A18 GLU 50 HG2 -0.02 -0.09 0.09 -0.04 2.34 2.28 2c34A18 GLU 50 HG3 -0.03 0.03 -0.13 -0.04 2.34 2.16 2c34A18 ILE 51 H -0.06 -0.09 0.16 -0.55 8.25 7.71 2c34A18 ILE 51 HA -0.19 0.15 0.53 -0.75 4.18 3.92 2c34A18 ILE 51 HB -0.18 -0.14 0.25 -0.04 1.89 1.79 2c34A18 ILE 51 HG12 -0.08 -0.12 0.15 -0.04 1.49 1.40 2c34A18 ILE 51 HG13 -0.11 0.08 0.08 -0.04 1.21 1.23 2c34A18 ILE 51 HG23 -0.80 0.02 -0.05 -0.04 0.93 0.06 2c34A18 ILE 51 HD13 -0.11 0.04 -0.02 -0.04 0.88 0.75 2c34A18 LEU 52 H -0.09 0.12 0.10 -0.55 8.37 7.95 2c34A18 LEU 52 HA 0.03 0.10 0.79 -0.75 4.35 4.51 2c34A18 LEU 52 HB2 -0.03 0.02 0.11 -0.04 1.64 1.70 2c34A18 LEU 52 HB3 -0.00 0.02 -0.20 -0.04 1.64 1.41 2c34A18 LEU 52 HG -0.08 -0.08 -0.12 -0.04 1.64 1.32 2c34A18 LEU 52 HD13 -0.04 0.06 -0.30 -0.04 0.93 0.61 2c34A18 LEU 52 HD23 0.14 0.02 -0.17 -0.04 0.89 0.84 2c34A18 GLU 53 H 0.02 0.64 0.04 -0.55 8.60 8.74 2c34A18 GLU 53 HA -0.01 0.05 0.45 -0.75 4.29 4.03 2c34A18 GLU 53 HB2 0.01 0.38 0.27 -0.04 2.09 2.72 2c34A18 GLU 53 HB3 0.00 -0.03 0.24 -0.04 1.99 2.16 2c34A18 GLU 53 HG2 -0.00 -0.02 -0.06 -0.04 2.34 2.21 2c34A18 GLU 53 HG3 0.01 0.06 0.02 -0.04 2.34 2.38 2c34A18 VAL 54 H -0.01 0.56 0.14 -0.55 8.24 8.38 2c34A18 VAL 54 HA 0.01 0.28 0.45 -0.75 4.13 4.11 2c34A18 VAL 54 HB 0.00 -0.14 0.25 -0.04 2.12 2.19 2c34A18 VAL 54 HG13 0.03 0.00 -0.20 -0.04 0.97 0.76 2c34A18 VAL 54 HG23 0.01 0.05 -0.05 -0.04 0.95 0.91 2c34A18 VAL 55 H 0.01 0.83 0.40 -0.55 8.24 8.92 2c34A18 VAL 55 HA 0.00 0.06 0.69 -0.75 4.13 4.14 2c34A18 VAL 55 HB 0.01 -0.03 0.27 -0.04 2.12 2.33 2c34A18 VAL 55 HG13 0.01 0.00 -0.07 -0.04 0.97 0.87 2c34A18 VAL 55 HG23 0.00 0.06 0.01 -0.04 0.95 0.98 2c34A18 CYS 56 H 0.02 0.30 0.23 -0.55 8.50 8.50 2c34A18 CYS 56 HA 0.05 0.32 1.07 -0.75 4.58 5.27 2c34A18 CYS 56 HB2 0.06 -0.10 -0.04 -0.04 2.97 2.84 2c34A18 CYS 56 HB3 0.07 -0.01 0.15 -0.04 2.97 3.13 2c34A18 LYS 57 H 0.06 0.79 0.32 -0.55 8.42 9.04 2c34A18 LYS 57 HA 0.09 0.17 0.99 -0.75 4.32 4.82 2c34A18 LYS 57 HB2 0.05 -0.05 0.17 -0.04 1.87 2.00 2c34A18 LYS 57 HB3 0.05 0.02 0.01 -0.04 1.79 1.84 2c34A18 LYS 57 HG2 0.04 0.05 -0.25 -0.04 1.46 1.26 2c34A18 LYS 57 HG3 0.04 0.06 -0.19 -0.04 1.46 1.33 2c34A18 LYS 57 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.63 2c34A18 LYS 57 HD3 0.03 0.00 -0.04 -0.04 1.68 1.63 2c34A18 LYS 57 HE2 0.02 -0.00 -0.08 -0.04 2.99 2.89 2c34A18 LYS 57 HE3 0.02 0.03 -0.07 -0.04 2.99 2.93 2c34A18 TYR 58 H 0.21 0.23 0.10 -0.55 8.29 8.28 2c34A18 TYR 58 HA 0.09 0.07 0.77 -0.75 4.56 4.74 2c34A18 TYR 58 HB2 0.13 0.02 0.08 -0.04 3.06 3.25 2c34A18 TYR 58 HB3 0.07 0.02 0.18 -0.04 2.98 3.21 2c34A18 TYR 58 HD2 0.13 0.01 -0.38 -0.04 7.15 6.87 2c34A18 TYR 58 HE2 0.20 -0.10 -0.11 -0.04 6.85 6.80 2c34A18 THR 59 H 0.00 0.42 0.33 -0.55 8.28 8.49 2c34A18 THR 59 HA 0.12 0.23 0.97 -0.75 4.39 4.96 2c34A18 THR 59 HB -0.01 -0.07 0.23 -0.04 4.32 4.42 2c34A18 THR 59 HG23 0.02 -0.05 0.02 -0.04 1.22 1.16 2c34A18 PRO 60 HA 0.09 -0.25 0.65 -0.51 4.44 4.42 2c34A18 PRO 60 HB2 0.08 0.13 0.01 -0.04 2.28 2.47 2c34A18 PRO 60 HB3 0.20 0.02 -0.01 -0.04 2.02 2.20 2c34A18 PRO 60 HG2 0.04 0.04 -0.10 -0.04 2.03 1.97 2c34A18 PRO 60 HG3 0.02 0.08 -0.01 -0.04 2.03 2.08 2c34A18 PRO 60 HD2 0.06 0.07 0.16 -0.04 3.68 3.93 2c34A18 PRO 60 HD3 0.14 0.36 0.15 -0.04 3.65 4.27 2c34A18 THR 61 H 0.03 0.03 -0.32 -0.55 8.28 7.48 2c34A18 THR 61 HA 0.02 0.12 0.47 -0.75 4.39 4.25 2c34A18 THR 61 HB 0.01 0.01 0.06 -0.04 4.32 4.36 2c34A18 THR 61 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.08 2c34A18 PRO 62 HA -0.01 0.00 0.28 -0.51 4.44 4.20 2c34A18 PRO 62 HB2 -0.04 0.06 0.11 -0.04 2.28 2.38 2c34A18 PRO 62 HB3 -0.04 0.07 0.02 -0.04 2.02 2.03 2c34A18 PRO 62 HG2 -0.05 -0.01 0.06 -0.04 2.03 2.00 2c34A18 PRO 62 HG3 -0.03 0.06 0.04 -0.04 2.03 2.06 2c34A18 PRO 62 HD2 -0.00 -0.07 -0.22 -0.04 3.68 3.34 2c34A18 PRO 62 HD3 -0.00 0.11 0.07 -0.04 3.65 3.78 2c34A18 SER 63 H -0.00 0.04 0.23 -0.55 8.46 8.18 2c34A18 SER 63 HA 0.01 -0.05 0.48 -0.75 4.49 4.17 2c34A18 SER 63 HB2 -0.00 -0.03 0.18 -0.04 3.95 4.06 2c34A18 SER 63 HB3 0.00 -0.00 0.04 -0.04 3.93 3.93 2c34A18 SER 64 H 0.01 -0.07 0.25 -0.55 8.46 8.11 2c34A18 SER 64 HA 0.00 0.20 0.89 -0.75 4.49 4.83 2c34A18 SER 64 HB2 -0.00 0.09 -0.04 -0.04 3.95 3.95 2c34A18 SER 64 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 2c34A18 THR 65 H 0.01 -0.17 0.11 -0.55 8.28 7.68 2c34A18 THR 65 HA 0.01 0.15 0.38 -0.75 4.39 4.18 2c34A18 THR 65 HB 0.01 0.03 0.01 -0.04 4.32 4.34 2c34A18 THR 65 HG23 0.02 0.01 0.01 -0.04 1.22 1.22 2c34A18 PRO 66 HA 0.01 0.16 0.40 -0.51 4.44 4.50 2c34A18 PRO 66 HB2 0.01 0.01 0.13 -0.04 2.28 2.38 2c34A18 PRO 66 HB3 0.01 0.06 0.13 -0.04 2.02 2.17 2c34A18 PRO 66 HG2 0.01 0.00 -0.04 -0.04 2.03 1.96 2c34A18 PRO 66 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 2c34A18 PRO 66 HD2 0.01 0.03 0.17 -0.04 3.68 3.85 2c34A18 PRO 66 HD3 0.01 0.19 0.18 -0.04 3.65 3.99 2c34A18 MET 67 H 0.01 -0.08 -1.14 -0.55 8.47 6.72 2c34A18 MET 67 HA 0.00 0.18 0.68 -0.75 4.52 4.64 2c34A18 MET 67 HB2 0.01 -0.07 0.10 -0.04 2.15 2.14 2c34A18 MET 67 HB3 0.01 0.02 0.09 -0.04 2.03 2.10 2c34A18 MET 67 HG2 0.00 0.10 -0.02 -0.04 2.63 2.67 2c34A18 MET 67 HG3 0.01 -0.07 -0.55 -0.04 2.56 1.91 2c34A18 MET 67 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 2c34A18 VAL 68 H 0.01 0.20 0.12 -0.55 8.24 8.03 2c34A18 VAL 68 HA 0.01 0.19 0.79 -0.75 4.13 4.36 2c34A18 VAL 68 HB 0.01 -0.03 0.02 -0.04 2.12 2.08 2c34A18 VAL 68 HG13 0.01 0.01 -0.01 -0.04 0.97 0.93 2c34A18 VAL 68 HG23 0.00 0.01 -0.23 -0.04 0.95 0.69 2c34A18 GLY 69 H 0.01 0.33 0.23 -0.55 8.43 8.45 2c34A18 GLY 69 HA2 0.02 0.02 0.38 -0.51 4.01 3.92 2c34A18 GLY 69 HA3 0.01 0.10 0.41 -0.51 4.01 4.02 2c34A18 VAL 70 H 0.03 0.15 0.05 -0.55 8.24 7.91 2c34A18 VAL 70 HA 0.02 0.32 0.96 -0.75 4.13 4.68 2c34A18 VAL 70 HB 0.03 -0.06 0.20 -0.04 2.12 2.26 2c34A18 VAL 70 HG13 0.03 -0.02 -0.01 -0.04 0.97 0.93 2c34A18 VAL 70 HG23 0.02 -0.00 -0.15 -0.04 0.95 0.77 2c34A18 GLY 71 H 0.03 0.22 -0.24 -0.55 8.43 7.89 2c34A18 GLY 71 HA2 0.05 -0.05 0.32 -0.51 4.01 3.82 2c34A18 GLY 71 HA3 0.07 0.02 0.87 -0.51 4.01 4.46 2c34A18 GLY 72 H 0.02 -0.01 0.04 -0.55 8.43 7.94 2c34A18 GLY 72 HA2 -0.04 0.06 0.42 -0.51 4.01 3.94 2c34A18 GLY 72 HA3 -0.04 0.34 0.72 -0.51 4.01 4.51 2c34A18 ILE 73 H -0.18 0.48 0.37 -0.55 8.25 8.37 2c34A18 ILE 73 HA -0.55 0.14 0.74 -0.75 4.18 3.76 2c34A18 ILE 73 HB -0.10 0.02 0.18 -0.04 1.89 1.94 2c34A18 ILE 73 HG12 -0.09 -0.02 -0.07 -0.04 1.49 1.26 2c34A18 ILE 73 HG13 -0.10 -0.06 -0.12 -0.04 1.21 0.90 2c34A18 ILE 73 HG23 -0.08 -0.03 -0.20 -0.04 0.93 0.58 2c34A18 ILE 73 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.70 2c34A18 TYR 74 H -0.10 0.54 0.24 -0.55 8.29 8.42 2c34A18 TYR 74 HA -0.21 0.10 1.01 -0.75 4.56 4.71 2c34A18 TYR 74 HB2 -0.14 -0.05 0.22 -0.04 3.06 3.05 2c34A18 TYR 74 HB3 -0.12 0.13 0.07 -0.04 2.98 3.02 2c34A18 TYR 74 HD2 -0.49 0.04 -0.17 -0.04 7.15 6.49 2c34A18 TYR 74 HE2 0.11 0.09 -0.54 -0.04 6.85 6.47 2c34A18 VAL 75 H 0.02 0.45 0.19 -0.55 8.24 8.34 2c34A18 VAL 75 HA 0.05 0.20 0.75 -0.75 4.13 4.38 2c34A18 VAL 75 HB 0.05 0.07 0.30 -0.04 2.12 2.50 2c34A18 VAL 75 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.85 2c34A18 VAL 75 HG23 0.10 -0.01 -0.02 -0.04 0.95 0.98 2c34A18 VAL 76 H -0.02 0.50 0.34 -0.55 8.24 8.51 2c34A18 VAL 76 HA 0.03 0.08 0.85 -0.75 4.13 4.33 2c34A18 VAL 76 HB -0.01 0.03 0.15 -0.04 2.12 2.24 2c34A18 VAL 76 HG13 0.03 -0.02 -0.26 -0.04 0.97 0.69 2c34A18 VAL 76 HG23 0.04 0.04 -0.18 -0.04 0.95 0.81 2c34A18 LEU 77 H 0.01 0.33 -0.22 -0.55 8.37 7.95 2c34A18 LEU 77 HA -0.01 0.27 0.68 -0.75 4.35 4.53 2c34A18 LEU 77 HB2 0.01 0.11 0.26 -0.04 1.64 1.98 2c34A18 LEU 77 HB3 0.00 -0.04 -0.06 -0.04 1.64 1.50 2c34A18 LEU 77 HG 0.01 0.02 -0.22 -0.04 1.64 1.41 2c34A18 LEU 77 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 2c34A18 LEU 77 HD23 -0.01 0.02 -0.21 -0.04 0.89 0.65 2c34A18 VAL 78 H -0.01 0.55 0.02 -0.55 8.24 8.25 2c34A18 VAL 78 HA 0.00 0.04 0.51 -0.75 4.13 3.93 2c34A18 VAL 78 HB -0.01 0.04 0.01 -0.04 2.12 2.12 2c34A18 VAL 78 HG13 -0.01 -0.03 -0.19 -0.04 0.97 0.70 2c34A18 VAL 78 HG23 -0.01 0.07 -0.03 -0.04 0.95 0.94 2c34A18 LYS 79 H 0.01 0.38 -0.24 -0.55 8.42 8.02 2c34A18 LYS 79 HA 0.02 0.21 0.46 -0.75 4.32 4.26 2c34A18 LYS 79 HB2 0.01 0.13 0.16 -0.04 1.87 2.13 2c34A18 LYS 79 HB3 0.02 0.00 0.02 -0.04 1.79 1.78 2c34A18 LYS 79 HG2 0.01 0.28 -0.16 -0.04 1.46 1.55 2c34A18 LYS 79 HG3 0.01 -0.09 -0.31 -0.04 1.46 1.02 2c34A18 LYS 79 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 2c34A18 LYS 79 HD3 0.00 -0.01 0.01 -0.04 1.68 1.65 2c34A18 LYS 79 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 2c34A18 LYS 79 HE3 0.01 -0.01 0.05 -0.04 2.99 2.99 2c34A18 PRO 80 HA 0.17 -0.03 0.41 -0.51 4.44 4.48 2c34A18 PRO 80 HB2 0.02 0.11 0.19 -0.04 2.28 2.56 2c34A18 PRO 80 HB3 0.06 0.03 0.08 -0.04 2.02 2.15 2c34A18 PRO 80 HG2 0.03 -0.30 0.13 -0.04 2.03 1.85 2c34A18 PRO 80 HG3 0.01 0.14 0.05 -0.04 2.03 2.19 2c34A18 PRO 80 HD2 0.02 0.10 -0.05 -0.04 3.68 3.72 2c34A18 PRO 80 HD3 0.03 0.20 -0.19 -0.04 3.65 3.65 2c34A18 ARG 81 H 0.10 0.33 0.55 -0.55 8.46 8.89 2c34A18 ARG 81 HA 0.05 0.03 0.56 -0.75 4.34 4.23 2c34A18 ARG 81 HB2 0.03 0.12 0.10 -0.04 1.90 2.11 2c34A18 ARG 81 HB3 0.04 0.05 0.08 -0.04 1.80 1.92 2c34A18 ARG 81 HG2 0.02 -0.02 0.07 -0.04 1.67 1.69 2c34A18 ARG 81 HG3 0.02 -0.04 0.04 -0.04 1.67 1.64 2c34A18 ARG 81 HD2 -0.00 -0.18 -0.31 -0.04 3.22 2.69 2c34A18 ARG 81 HD3 0.00 0.11 0.02 -0.04 3.22 3.31 2c34A18 LYS 82 H 0.29 0.16 0.14 -0.55 8.42 8.46 2c34A18 LYS 82 HA 0.09 0.21 0.85 -0.75 4.32 4.72 2c34A18 LYS 82 HB2 0.39 -0.05 -0.01 -0.04 1.87 2.16 2c34A18 LYS 82 HB3 0.15 -0.02 0.13 -0.04 1.79 2.01 2c34A18 LYS 82 HG2 0.06 0.05 -0.08 -0.04 1.46 1.46 2c34A18 LYS 82 HG3 0.06 0.12 0.03 -0.04 1.46 1.63 2c34A18 LYS 82 HD2 0.02 -0.07 -0.05 -0.04 1.69 1.55 2c34A18 LYS 82 HD3 0.06 0.01 -0.01 -0.04 1.68 1.70 2c34A18 LYS 82 HE2 0.02 0.03 -0.04 -0.04 2.99 2.96 2c34A18 LYS 82 HE3 -0.00 0.03 -0.20 -0.04 2.99 2.78 2c34A18 ARG 83 H 0.05 0.15 0.13 -0.55 8.46 8.24 2c34A18 ARG 83 HA -0.19 0.16 0.77 -0.75 4.34 4.33 2c34A18 ARG 83 HB2 -0.01 -0.01 0.03 -0.04 1.90 1.86 2c34A18 ARG 83 HB3 -0.05 -0.02 -0.06 -0.04 1.80 1.63 2c34A18 ARG 83 HG2 -0.03 0.06 -0.19 -0.04 1.67 1.47 2c34A18 ARG 83 HG3 0.00 -0.05 -0.18 -0.04 1.67 1.40 2c34A18 ARG 83 HD2 0.00 -0.03 -0.02 -0.04 3.22 3.14 2c34A18 ARG 83 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.17 2c34A18 GLY 84 H -0.18 0.41 0.11 -0.55 8.43 8.23 2c34A18 GLY 84 HA2 0.04 0.12 0.93 -0.51 4.01 4.58 2c34A18 GLY 84 HA3 -0.00 0.03 0.31 -0.51 4.01 3.84 2c34A18 HIS 85 H 0.19 0.19 0.07 -0.55 8.41 8.32 2c34A18 HIS 85 HA 0.05 0.15 1.05 -0.75 4.63 5.12 2c34A18 HIS 85 HB2 0.07 0.00 0.01 -0.04 3.26 3.30 2c34A18 HIS 85 HB3 0.10 -0.02 0.17 -0.04 3.20 3.41 2c34A18 HIS 85 HD2 0.11 0.00 -0.04 -0.04 6.97 7.00 2c34A18 HIS 85 HE1 0.25 -0.04 -0.13 -0.04 7.75 7.79 2c34A18 HIS 86 H -0.10 0.43 0.32 -0.55 8.41 8.52 2c34A18 HIS 86 HA -0.12 0.15 0.90 -0.75 4.63 4.80 2c34A18 HIS 86 HB2 -0.09 0.13 0.05 -0.04 3.26 3.32 2c34A18 HIS 86 HB3 -0.08 -0.10 0.01 -0.04 3.20 2.98 2c34A18 HIS 86 HD2 -0.02 -0.10 -0.09 -0.04 6.97 6.71 2c34A18 HIS 86 HE1 0.02 0.06 -0.40 -0.04 7.75 7.39 2c34A18 THR 87 H -0.11 0.19 0.15 -0.55 8.28 7.97 2c34A18 THR 87 HA -0.29 0.15 0.67 -0.75 4.39 4.17 2c34A18 THR 87 HB -0.31 -0.02 -0.13 -0.04 4.32 3.82 2c34A18 THR 87 HG23 -1.01 -0.01 -0.38 -0.04 1.22 -0.23 2c34A18 LEU 88 H -0.26 0.70 -0.04 -0.55 8.37 8.22 2c34A18 LEU 88 HA -0.06 0.14 0.89 -0.75 4.35 4.56 2c34A18 LEU 88 HB2 -0.05 -0.03 -0.04 -0.04 1.64 1.48 2c34A18 LEU 88 HB3 -0.11 0.11 0.25 -0.04 1.64 1.85 2c34A18 LEU 88 HG 0.02 -0.01 -0.29 -0.04 1.64 1.31 2c34A18 LEU 88 HD13 0.03 -0.01 -0.14 -0.04 0.93 0.78 2c34A18 LEU 88 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 2c34A18 GLU 89 H -0.06 0.25 -0.04 -0.55 8.60 8.20 2c34A18 GLU 89 HA -0.07 0.00 0.53 -0.75 4.29 4.00 2c34A18 GLU 89 HB2 -0.03 0.06 0.16 -0.04 2.09 2.23 2c34A18 GLU 89 HB3 -0.02 -0.01 -0.01 -0.04 1.99 1.91 2c34A18 GLU 89 HG2 -0.08 0.00 -0.08 -0.04 2.34 2.14 2c34A18 GLU 89 HG3 -0.13 -0.02 -0.14 -0.04 2.34 2.00 2c34A18 LEU 90 H 0.08 0.34 0.18 -0.55 8.37 8.42 2c34A18 LEU 90 HA 0.22 0.25 1.06 -0.75 4.35 5.12 2c34A18 LEU 90 HB2 0.39 0.35 0.20 -0.04 1.64 2.55 2c34A18 LEU 90 HB3 0.45 0.01 -0.13 -0.04 1.64 1.92 2c34A18 LEU 90 HG 0.13 -0.09 -0.33 -0.04 1.64 1.31 2c34A18 LEU 90 HD13 0.14 -0.00 -0.09 -0.04 0.93 0.93 2c34A18 LEU 90 HD23 0.17 0.01 -0.41 -0.04 0.89 0.61 2c34A18 VAL 91 H 0.23 0.72 0.22 -0.55 8.24 8.86 2c34A18 VAL 91 HA 0.03 0.18 0.75 -0.75 4.13 4.35 2c34A18 VAL 91 HB 0.04 -0.05 -0.22 -0.04 2.12 1.84 2c34A18 VAL 91 HG13 0.00 -0.04 -0.23 -0.04 0.97 0.66 2c34A18 VAL 91 HG23 -0.07 0.09 -0.13 -0.04 0.95 0.80 2c34A18 TYR 92 H -0.57 0.51 -0.04 -0.55 8.29 7.64 2c34A18 TYR 92 HA -0.97 0.47 0.80 -0.75 4.56 4.11 2c34A18 TYR 92 HB2 -1.81 0.01 -0.01 -0.04 3.06 1.21 2c34A18 TYR 92 HB3 -0.67 -0.20 0.28 -0.04 2.98 2.35 2c34A18 TYR 92 HD2 -0.85 0.03 -0.29 -0.04 7.15 6.01 2c34A18 TYR 92 HE2 -0.06 0.00 -0.21 -0.04 6.85 6.54 2c34A18 THR 93 H -0.15 0.53 0.03 -0.55 8.28 8.14 2c34A18 THR 93 HA 0.04 0.13 0.84 -0.75 4.39 4.64 2c34A18 THR 93 HB -0.03 -0.06 -0.14 -0.04 4.32 4.05 2c34A18 THR 93 HG23 -0.01 0.02 -0.23 -0.04 1.22 0.96 2c34A18 ARG 94 H -0.13 0.38 0.18 -0.55 8.46 8.34 2c34A18 ARG 94 HA -0.16 0.28 0.71 -0.75 4.34 4.42 2c34A18 ARG 94 HB2 -0.27 0.01 0.26 -0.04 1.90 1.86 2c34A18 ARG 94 HB3 -0.17 -0.06 0.04 -0.04 1.80 1.57 2c34A18 ARG 94 HG2 -0.86 0.07 -0.71 -0.04 1.67 0.13 2c34A18 ARG 94 HG3 -1.66 -0.04 -0.07 -0.04 1.67 -0.13 2c34A18 ARG 94 HD2 -0.88 0.00 -0.10 -0.04 3.22 2.20 2c34A18 ARG 94 HD3 -0.46 -0.03 -0.03 -0.04 3.22 2.66 2c34A18 PRO 95 HA -0.06 0.00 -0.09 -0.51 4.44 3.79 2c34A18 PRO 95 HB2 -0.33 0.10 -0.09 -0.04 2.28 1.91 2c34A18 PRO 95 HB3 -0.08 -0.07 0.04 -0.04 2.02 1.87 2c34A18 PRO 95 HG2 0.03 0.06 0.03 -0.04 2.03 2.12 2c34A18 PRO 95 HG3 0.01 0.02 -0.00 -0.04 2.03 2.01 2c34A18 PRO 95 HD2 0.06 0.32 0.28 -0.04 3.68 4.30 2c34A18 PRO 95 HD3 0.03 0.23 0.15 -0.04 3.65 4.02 2c34A18 PHE 96 H 0.23 0.13 -0.36 -0.55 8.34 7.78 2c34A18 PHE 96 HA -0.05 0.11 0.42 -0.75 4.62 4.34 2c34A18 PHE 96 HB2 -0.11 -0.02 0.01 -0.04 3.15 2.99 2c34A18 PHE 96 HB3 -0.07 -0.00 0.02 -0.04 3.06 2.98 2c34A18 PHE 96 HD2 -0.07 0.03 0.04 -0.04 7.28 7.24 2c34A18 PHE 96 HE2 -0.05 0.01 -0.01 -0.04 7.38 7.29 2c34A18 PHE 96 HZ -0.05 -0.01 -0.02 -0.04 7.32 7.20 2c34A18 GLU 97 H 0.02 0.18 -0.45 -0.55 8.60 7.79 2c34A18 GLU 97 HA -0.00 0.20 0.92 -0.75 4.29 4.65 2c34A18 GLU 97 HB2 -0.08 -0.11 0.17 -0.04 2.09 2.03 2c34A18 GLU 97 HB3 -0.04 -0.01 0.03 -0.04 1.99 1.93 2c34A18 GLU 97 HG2 -0.01 0.09 -0.12 -0.04 2.34 2.26 2c34A18 GLU 97 HG3 -0.02 -0.07 -0.27 -0.04 2.34 1.94 2c34A18 GLY 98 H -0.07 0.10 0.20 -0.55 8.43 8.12 2c34A18 GLY 98 HA2 -0.03 0.04 0.34 -0.51 4.01 3.85 2c34A18 GLY 98 HA3 -0.03 0.15 0.41 -0.51 4.01 4.03 2c34A18 ILE 99 H -0.02 0.19 0.15 -0.55 8.25 8.02 2c34A18 ILE 99 HA -0.01 0.08 0.88 -0.75 4.18 4.38 2c34A18 ILE 99 HB -0.02 0.04 0.01 -0.04 1.89 1.88 2c34A18 ILE 99 HG12 -0.02 0.01 -0.16 -0.04 1.49 1.28 2c34A18 ILE 99 HG13 -0.03 -0.01 -0.02 -0.04 1.21 1.11 2c34A18 ILE 99 HG23 -0.02 0.02 -0.04 -0.04 0.93 0.86 2c34A18 ILE 99 HD13 -0.04 -0.01 0.01 -0.04 0.88 0.80 2c34A18 LYS 100 H 0.03 0.19 0.19 -0.55 8.42 8.28 2c34A18 LYS 100 HA 0.01 0.25 0.84 -0.75 4.32 4.66 2c34A18 LYS 100 HB2 0.06 -0.09 -0.03 -0.04 1.87 1.76 2c34A18 LYS 100 HB3 0.03 0.05 0.11 -0.04 1.79 1.94 2c34A18 LYS 100 HG2 0.01 0.11 -0.55 -0.04 1.46 1.00 2c34A18 LYS 100 HG3 0.07 -0.03 -0.15 -0.04 1.46 1.31 2c34A18 LYS 100 HD2 0.08 0.01 -0.07 -0.04 1.69 1.67 2c34A18 LYS 100 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.63 2c34A18 LYS 100 HE2 -0.00 0.03 -0.09 -0.04 2.99 2.88 2c34A18 LYS 100 HE3 -0.03 -0.01 -0.12 -0.04 2.99 2.79 2c34A18 PRO 101 HA 0.02 0.13 0.46 -0.51 4.44 4.53 2c34A18 PRO 101 HB2 0.02 0.05 0.02 -0.04 2.28 2.32 2c34A18 PRO 101 HB3 0.02 0.05 0.10 -0.04 2.02 2.14 2c34A18 PRO 101 HG2 0.01 0.07 0.09 -0.04 2.03 2.16 2c34A18 PRO 101 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 2c34A18 PRO 101 HD2 0.02 0.07 0.22 -0.04 3.68 3.94 2c34A18 PRO 101 HD3 0.01 0.18 0.25 -0.04 3.65 4.05 2c34A18 GLU 102 H 0.02 0.10 -0.07 -0.55 8.60 8.11 2c34A18 GLU 102 HA 0.00 0.11 0.36 -0.75 4.29 4.01 2c34A18 GLU 102 HB2 -0.00 0.04 0.10 -0.04 2.09 2.18 2c34A18 GLU 102 HB3 0.01 -0.01 0.08 -0.04 1.99 2.03 2c34A18 GLU 102 HG2 0.04 -0.10 -0.01 -0.04 2.34 2.23 2c34A18 GLU 102 HG3 0.03 0.05 -0.27 -0.04 2.34 2.10 2c34A18 ASN 103 H -0.00 0.04 -1.10 -0.55 8.53 6.93 2c34A18 ASN 103 HA -0.16 0.03 0.52 -0.75 4.76 4.39 2c34A18 ASN 103 HB2 -0.02 0.24 0.12 -0.04 2.88 3.18 2c34A18 ASN 103 HB3 -0.09 0.05 -0.03 -0.04 2.79 2.68 2c34A18 ASN 103 HD21 0.07 0.25 0.18 -0.04 7.03 7.49 2c34A18 ASN 103 HD22 0.27 -0.07 0.21 -0.04 7.74 8.12 2c34A18 GLU 104 H -0.13 0.09 0.21 -0.55 8.60 8.23 2c34A18 GLU 104 HA 0.02 0.10 0.38 -0.75 4.29 4.04 2c34A18 GLU 104 HB2 -0.12 0.02 0.16 -0.04 2.09 2.10 2c34A18 GLU 104 HB3 -0.38 -0.05 -0.04 -0.04 1.99 1.47 2c34A18 GLU 104 HG2 0.42 0.10 0.05 -0.04 2.34 2.86 2c34A18 GLU 104 HG3 0.11 0.02 0.07 -0.04 2.34 2.49 2c34A18 ARG 105 H 0.23 0.19 0.20 -0.55 8.46 8.52 2c34A18 ARG 105 HA 0.21 0.20 0.97 -0.75 4.34 4.96 2c34A18 ARG 105 HB2 0.10 0.16 -0.04 -0.04 1.90 2.07 2c34A18 ARG 105 HB3 0.15 -0.03 0.08 -0.04 1.80 1.96 2c34A18 ARG 105 HG2 0.10 -0.03 0.05 -0.04 1.67 1.75 2c34A18 ARG 105 HG3 0.12 -0.21 0.15 -0.04 1.67 1.69 2c34A18 ARG 105 HD2 0.09 0.06 0.05 -0.04 3.22 3.38 2c34A18 ARG 105 HD3 0.08 0.10 0.01 -0.04 3.22 3.36 2c34A18 TYR 106 H 0.28 0.28 0.12 -0.55 8.29 8.42 2c34A18 TYR 106 HA 0.01 -0.14 0.25 -0.75 4.56 3.93 2c34A18 TYR 106 HB2 -0.15 0.23 0.03 -0.04 3.06 3.13 2c34A18 TYR 106 HB3 -0.03 -0.02 -0.04 -0.04 2.98 2.85 2c34A18 TYR 106 HD2 -0.17 0.03 0.13 -0.04 7.15 7.10 2c34A18 TYR 106 HE2 -0.16 0.01 -0.02 -0.04 6.85 6.63 2c34A18 THR 107 H -0.15 0.06 -0.01 -0.55 8.28 7.63 2c34A18 THR 107 HA -0.17 0.19 0.89 -0.75 4.39 4.55 2c34A18 THR 107 HB -0.32 -0.04 0.19 -0.04 4.32 4.11 2c34A18 THR 107 HG23 -0.31 -0.01 -0.25 -0.04 1.22 0.61 2c34A18 LEU 108 H -0.30 0.67 0.26 -0.55 8.37 8.45 2c34A18 LEU 108 HA -0.40 0.05 0.62 -0.75 4.35 3.86 2c34A18 LEU 108 HB2 -0.36 0.05 0.09 -0.04 1.64 1.37 2c34A18 LEU 108 HB3 -0.17 -0.05 0.25 -0.04 1.64 1.64 2c34A18 LEU 108 HG -0.12 -0.06 -0.16 -0.04 1.64 1.25 2c34A18 LEU 108 HD13 -0.15 0.06 -0.01 -0.04 0.93 0.79 2c34A18 LEU 108 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 2c34A18 HIS 109 H -0.28 0.31 0.27 -0.55 8.41 8.17 2c34A18 HIS 109 HA -0.21 -0.08 0.65 -0.75 4.63 4.23 2c34A18 HIS 109 HB2 -0.35 0.04 0.02 -0.04 3.26 2.93 2c34A18 HIS 109 HB3 -0.02 0.02 0.05 -0.04 3.20 3.21 2c34A18 HIS 109 HD2 -1.17 0.14 -0.10 -0.04 6.97 5.80 2c34A18 HIS 109 HE1 0.25 0.01 -0.09 -0.04 7.75 7.87 2c34A18 LEU 110 H -0.12 0.49 0.27 -0.55 8.37 8.46 2c34A18 LEU 110 HA -0.01 0.30 0.66 -0.75 4.35 4.54 2c34A18 LEU 110 HB2 -0.04 -0.12 -0.08 -0.04 1.64 1.35 2c34A18 LEU 110 HB3 -0.04 -0.05 -0.23 -0.04 1.64 1.27 2c34A18 LEU 110 HG -0.08 0.02 -0.67 -0.04 1.64 0.87 2c34A18 LEU 110 HD13 -0.03 -0.03 -0.12 -0.04 0.93 0.71 2c34A18 LEU 110 HD23 -0.03 0.04 -0.06 -0.04 0.89 0.81 2c34A18 ASN 111 H 0.01 0.57 0.49 -0.55 8.53 9.05 2c34A18 ASN 111 HA -0.01 0.04 0.92 -0.75 4.76 4.97 2c34A18 ASN 111 HB2 0.13 0.02 0.08 -0.04 2.88 3.06 2c34A18 ASN 111 HB3 0.03 -0.13 0.24 -0.04 2.79 2.89 2c34A18 ASN 111 HD21 -0.01 -0.11 -0.02 -0.04 7.03 6.85 2c34A18 ASN 111 HD22 0.01 -0.02 -0.10 -0.04 7.74 7.59 2c34A18 VAL 112 H -0.17 0.17 0.13 -0.55 8.24 7.83 2c34A18 VAL 112 HA -0.13 0.04 0.17 -0.75 4.13 3.46 2c34A18 VAL 112 HB -0.41 -0.31 0.11 -0.04 2.12 1.46 2c34A18 VAL 112 HG13 -0.13 0.17 -0.19 -0.04 0.97 0.78 2c34A18 VAL 112 HG23 -0.35 0.03 -0.03 -0.04 0.95 0.56 2c34A18 LYS 113 H -0.14 0.45 0.23 -0.55 8.42 8.40 2c34A18 LYS 113 HA -0.07 0.15 0.40 -0.75 4.32 4.04 2c34A18 LYS 113 HB2 -0.18 -0.04 0.21 -0.04 1.87 1.82 2c34A18 LYS 113 HB3 -0.09 -0.02 0.13 -0.04 1.79 1.77 2c34A18 LYS 113 HG2 -0.20 0.26 0.28 -0.04 1.46 1.75 2c34A18 LYS 113 HG3 -0.22 -0.06 0.10 -0.04 1.46 1.24 2c34A18 LYS 113 HD2 -0.06 0.04 0.00 -0.04 1.69 1.63 2c34A18 LYS 113 HD3 -0.07 -0.03 0.07 -0.04 1.68 1.60 2c34A18 LYS 113 HE2 -0.04 -0.01 0.03 -0.04 2.99 2.93 2c34A18 LYS 113 HE3 -0.06 -0.02 0.04 -0.04 2.99 2.91