============================================================================= 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 -19.928 -21.485 13.666 -99.200 -91.000 TRP 16 1.040 7.295 -5.362 14.994 -99.200 -91.000 TRP6 16 1.020 7.026 -3.050 15.386 -99.200 -91.000 HIS 20 0.900 20.042 -7.041 1.165 -99.200 -91.000 HIS 28 0.900 -0.200 -10.709 -4.763 -99.200 -91.000 TYR 37 0.840 -13.375 -0.355 9.222 -99.200 -91.000 TRP 39 1.040 -6.346 -4.703 5.115 -99.200 -91.000 TRP6 39 1.020 -4.831 -4.185 6.840 -99.200 -91.000 PHE 44 1.000 1.261 8.266 2.951 -99.200 -91.000 TYR 61 0.840 -9.088 -0.565 -2.497 -99.200 -91.000 TYR 77 0.840 -7.178 -3.850 0.369 -99.200 -91.000 HIS 88 0.900 17.038 3.549 11.584 -99.200 -91.000 HIS 89 0.900 14.167 3.219 4.230 -99.200 -91.000 TYR 95 0.840 -10.282 -3.591 6.618 -99.200 -91.000 PHE 99 1.000 -16.595 5.385 3.243 -99.200 -91.000 TYR 109 0.840 0.661 -6.897 6.410 -99.200 -91.000 HIS 112 0.900 8.109 -0.962 12.014 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c34A3 GLY -2 HA2 -0.06 -0.04 0.15 -0.51 4.01 3.55 2c34A3 GLY -2 HA3 -0.03 -0.05 0.16 -0.51 4.01 3.58 2c34A3 SER -1 H -0.07 0.17 0.12 -0.55 8.46 8.14 2c34A3 SER -1 HA -0.00 0.15 0.75 -0.75 4.49 4.64 2c34A3 SER -1 HB2 0.03 0.04 0.05 -0.04 3.95 4.03 2c34A3 SER -1 HB3 0.01 0.08 -0.15 -0.04 3.93 3.83 2c34A3 HIS 0 H 0.16 0.15 0.15 -0.55 8.41 8.33 2c34A3 HIS 0 HA 0.01 0.11 0.74 -0.75 4.63 4.73 2c34A3 HIS 0 HB2 0.01 -0.01 0.09 -0.04 3.26 3.32 2c34A3 HIS 0 HB3 0.01 0.08 0.05 -0.04 3.20 3.29 2c34A3 HIS 0 HD2 0.01 0.00 0.01 -0.04 6.97 6.95 2c34A3 HIS 0 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.68 2c34A3 MET 1 H 0.08 0.17 0.17 -0.55 8.47 8.34 2c34A3 MET 1 HA 0.05 0.24 0.82 -0.75 4.52 4.88 2c34A3 MET 1 HB2 0.02 -0.01 0.04 -0.04 2.15 2.16 2c34A3 MET 1 HB3 0.03 -0.14 0.18 -0.04 2.03 2.05 2c34A3 MET 1 HG2 0.03 0.09 -0.13 -0.04 2.63 2.58 2c34A3 MET 1 HG3 0.01 0.05 -0.48 -0.04 2.56 2.10 2c34A3 MET 1 HE3 0.00 0.01 -0.06 -0.04 2.10 2.02 2c34A3 ILE 2 H 0.03 0.14 0.13 -0.55 8.25 8.00 2c34A3 ILE 2 HA 0.03 0.13 0.40 -0.75 4.18 3.99 2c34A3 ILE 2 HB 0.02 -0.06 0.02 -0.04 1.89 1.84 2c34A3 ILE 2 HG12 0.03 0.05 0.01 -0.04 1.49 1.54 2c34A3 ILE 2 HG13 0.03 -0.06 0.09 -0.04 1.21 1.23 2c34A3 ILE 2 HG23 0.02 0.03 -0.12 -0.04 0.93 0.82 2c34A3 ILE 2 HD13 0.02 0.01 -0.00 -0.04 0.88 0.87 2c34A3 ALA 3 H 0.02 -0.04 -0.19 -0.55 8.40 7.65 2c34A3 ALA 3 HA 0.02 0.02 0.35 -0.75 4.34 3.97 2c34A3 ALA 3 HB3 0.03 0.06 0.02 -0.04 1.41 1.48 2c34A3 PRO 4 HA 0.02 0.16 0.37 -0.51 4.44 4.47 2c34A3 PRO 4 HB2 0.02 0.07 0.07 -0.04 2.28 2.40 2c34A3 PRO 4 HB3 0.02 0.02 0.07 -0.04 2.02 2.08 2c34A3 PRO 4 HG2 0.01 0.06 -0.03 -0.04 2.03 2.03 2c34A3 PRO 4 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 2c34A3 PRO 4 HD2 0.01 0.08 0.17 -0.04 3.68 3.91 2c34A3 PRO 4 HD3 0.02 0.05 0.11 -0.04 3.65 3.78 2c34A3 LEU 5 H 0.02 -0.04 -0.70 -0.55 8.37 7.10 2c34A3 LEU 5 HA 0.01 0.05 0.37 -0.75 4.35 4.04 2c34A3 LEU 5 HB2 0.01 0.00 0.00 -0.04 1.64 1.62 2c34A3 LEU 5 HB3 0.01 0.01 0.01 -0.04 1.64 1.63 2c34A3 LEU 5 HG 0.01 0.02 0.01 -0.04 1.64 1.64 2c34A3 LEU 5 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 2c34A3 LEU 5 HD23 0.01 0.00 0.00 -0.04 0.89 0.86 2c34A3 SER 6 H 0.02 0.18 -0.32 -0.55 8.46 7.79 2c34A3 SER 6 HA 0.02 0.06 0.49 -0.75 4.49 4.30 2c34A3 SER 6 HB2 0.02 -0.02 0.09 -0.04 3.95 3.99 2c34A3 SER 6 HB3 0.02 0.09 0.01 -0.04 3.93 4.01 2c34A3 VAL 7 H 0.02 0.14 0.17 -0.55 8.24 8.02 2c34A3 VAL 7 HA 0.03 0.21 0.95 -0.75 4.13 4.57 2c34A3 VAL 7 HB 0.03 -0.11 0.07 -0.04 2.12 2.06 2c34A3 VAL 7 HG13 0.02 0.03 -0.06 -0.04 0.97 0.92 2c34A3 VAL 7 HG23 0.02 0.01 0.10 -0.04 0.95 1.04 2c34A3 LYS 8 H 0.04 0.20 0.09 -0.55 8.42 8.20 2c34A3 LYS 8 HA 0.04 0.25 0.81 -0.75 4.32 4.67 2c34A3 LYS 8 HB2 0.05 -0.00 0.08 -0.04 1.87 1.96 2c34A3 LYS 8 HB3 0.08 -0.01 0.19 -0.04 1.79 2.01 2c34A3 LYS 8 HG2 0.05 -0.01 -0.01 -0.04 1.46 1.44 2c34A3 LYS 8 HG3 0.05 0.04 -0.00 -0.04 1.46 1.50 2c34A3 LYS 8 HD2 0.03 -0.02 -0.84 -0.04 1.69 0.82 2c34A3 LYS 8 HD3 0.03 0.05 -0.22 -0.04 1.68 1.50 2c34A3 LYS 8 HE2 0.02 -0.03 -0.09 -0.04 2.99 2.86 2c34A3 LYS 8 HE3 0.02 0.00 -0.10 -0.04 2.99 2.88 2c34A3 ASP 9 H 0.04 0.03 -0.36 -0.55 8.40 7.56 2c34A3 ASP 9 HA 0.06 -0.08 0.32 -0.75 4.63 4.18 2c34A3 ASP 9 HB2 0.03 0.05 0.04 -0.04 2.71 2.79 2c34A3 ASP 9 HB3 0.05 0.05 -0.03 -0.04 2.70 2.73 2c34A3 ASN 10 H 0.06 -0.03 0.12 -0.55 8.53 8.14 2c34A3 ASN 10 HA -0.06 0.26 0.90 -0.75 4.76 5.11 2c34A3 ASN 10 HB2 -0.01 -0.35 -0.22 -0.04 2.88 2.26 2c34A3 ASN 10 HB3 0.15 0.42 0.05 -0.04 2.79 3.38 2c34A3 ASN 10 HD21 0.11 -0.08 0.04 -0.04 7.03 7.05 2c34A3 ASN 10 HD22 0.13 0.47 0.11 -0.04 7.74 8.40 2c34A3 ASP 11 H -0.06 0.06 0.10 -0.55 8.40 7.95 2c34A3 ASP 11 HA -0.45 0.10 0.42 -0.75 4.63 3.95 2c34A3 ASP 11 HB2 0.14 0.01 0.16 -0.04 2.71 2.98 2c34A3 ASP 11 HB3 -1.23 0.06 0.10 -0.04 2.70 1.59 2c34A3 LYS 12 H -0.48 0.18 0.04 -0.55 8.42 7.60 2c34A3 LYS 12 HA -0.15 0.16 0.83 -0.75 4.32 4.40 2c34A3 LYS 12 HB2 -0.26 0.13 0.07 -0.04 1.87 1.77 2c34A3 LYS 12 HB3 -0.29 -0.14 0.23 -0.04 1.79 1.54 2c34A3 LYS 12 HG2 -0.10 -0.01 -0.00 -0.04 1.46 1.30 2c34A3 LYS 12 HG3 -0.08 0.02 -0.13 -0.04 1.46 1.23 2c34A3 LYS 12 HD2 -0.01 0.03 -0.09 -0.04 1.69 1.58 2c34A3 LYS 12 HD3 -0.06 0.02 -0.02 -0.04 1.68 1.58 2c34A3 LYS 12 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.86 2c34A3 LYS 12 HE3 0.00 -0.02 -0.15 -0.04 2.99 2.78 2c34A3 TRP 13 H 0.04 0.30 0.08 -0.55 7.97 7.84 2c34A3 TRP 13 HA 0.03 -0.00 0.60 -0.75 4.62 4.50 2c34A3 TRP 13 HB2 -0.06 0.01 0.19 -0.04 3.23 3.33 2c34A3 TRP 13 HB3 -0.12 -0.01 0.04 -0.04 3.23 3.10 2c34A3 TRP 13 HD1 -0.06 0.03 0.13 -0.04 7.22 7.29 2c34A3 TRP 13 HE1 -0.05 -0.01 0.05 -0.04 10.20 10.15 2c34A3 TRP 13 HE3 -0.65 0.01 -0.03 -0.04 7.59 6.87 2c34A3 TRP 13 HZ2 -0.04 -0.02 0.02 -0.04 7.44 7.36 2c34A3 TRP 13 HZ3 -0.58 -0.00 -0.04 -0.04 7.13 6.47 2c34A3 TRP 13 HH2 -0.06 -0.01 -0.01 -0.04 7.19 7.07 2c34A3 VAL 14 H 0.12 0.41 0.21 -0.55 8.24 8.43 2c34A3 VAL 14 HA 0.08 0.07 0.61 -0.75 4.13 4.13 2c34A3 VAL 14 HB 0.04 0.01 -0.36 -0.04 2.12 1.77 2c34A3 VAL 14 HG13 -0.00 0.14 -0.06 -0.04 0.97 1.01 2c34A3 VAL 14 HG23 0.02 0.01 0.12 -0.04 0.95 1.06 2c34A3 ASP 15 H 0.01 0.13 0.16 -0.55 8.40 8.16 2c34A3 ASP 15 HA -0.01 -0.07 0.77 -0.75 4.63 4.57 2c34A3 ASP 15 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.75 2c34A3 ASP 15 HB3 -0.08 -0.00 0.14 -0.04 2.70 2.72 2c34A3 THR 16 H -0.11 0.30 0.02 -0.55 8.28 7.93 2c34A3 THR 16 HA -0.04 0.10 0.37 -0.75 4.39 4.07 2c34A3 THR 16 HB -0.03 0.20 -0.35 -0.04 4.32 4.10 2c34A3 THR 16 HG23 -0.06 0.06 -0.20 -0.04 1.22 0.97 2c34A3 HIS 17 H 0.05 0.18 0.13 -0.55 8.41 8.22 2c34A3 HIS 17 HA -0.05 0.13 0.92 -0.75 4.63 4.88 2c34A3 HIS 17 HB2 -0.02 0.02 0.07 -0.04 3.26 3.29 2c34A3 HIS 17 HB3 -0.03 -0.00 0.17 -0.04 3.20 3.30 2c34A3 HIS 17 HD2 -0.02 -0.00 0.07 -0.04 6.97 6.97 2c34A3 HIS 17 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.67 2c34A3 VAL 18 H 0.14 0.12 0.13 -0.55 8.24 8.07 2c34A3 VAL 18 HA -0.00 0.21 0.61 -0.75 4.13 4.19 2c34A3 VAL 18 HB 0.01 -0.01 0.00 -0.04 2.12 2.09 2c34A3 VAL 18 HG13 0.03 -0.02 0.01 -0.04 0.97 0.95 2c34A3 VAL 18 HG23 0.02 0.06 -0.11 -0.04 0.95 0.88 2c34A3 GLY 19 H 0.02 0.63 0.17 -0.55 8.43 8.71 2c34A3 GLY 19 HA2 0.01 0.06 0.26 -0.51 4.01 3.83 2c34A3 GLY 19 HA3 0.02 -0.10 0.04 -0.51 4.01 3.46 2c34A3 LYS 20 H 0.02 0.12 -0.76 -0.55 8.42 7.25 2c34A3 LYS 20 HA 0.01 0.08 0.39 -0.75 4.32 4.04 2c34A3 LYS 20 HB2 0.04 -0.03 -0.09 -0.04 1.87 1.75 2c34A3 LYS 20 HB3 0.02 0.02 0.14 -0.04 1.79 1.93 2c34A3 LYS 20 HG2 0.04 -0.04 -0.00 -0.04 1.46 1.42 2c34A3 LYS 20 HG3 0.02 0.08 -0.07 -0.04 1.46 1.44 2c34A3 LYS 20 HD2 0.01 0.09 -0.07 -0.04 1.69 1.68 2c34A3 LYS 20 HD3 0.10 -0.13 -0.07 -0.04 1.68 1.53 2c34A3 LYS 20 HE2 -0.06 0.00 -0.02 -0.04 2.99 2.87 2c34A3 LYS 20 HE3 0.11 -0.05 -0.01 -0.04 2.99 3.00 2c34A3 THR 21 H 0.00 0.44 0.31 -0.55 8.28 8.48 2c34A3 THR 21 HA 0.00 0.00 -0.06 -0.75 4.39 3.58 2c34A3 THR 21 HB -0.00 -0.04 0.15 -0.04 4.32 4.39 2c34A3 THR 21 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 2c34A3 THR 22 H -0.01 0.43 0.27 -0.55 8.28 8.42 2c34A3 THR 22 HA -0.02 0.09 0.78 -0.75 4.39 4.49 2c34A3 THR 22 HB -0.01 -0.11 0.25 -0.04 4.32 4.40 2c34A3 THR 22 HG23 -0.02 -0.00 -0.12 -0.04 1.22 1.03 2c34A3 GLU 23 H -0.05 0.22 0.15 -0.55 8.60 8.38 2c34A3 GLU 23 HA -0.07 0.28 0.63 -0.75 4.29 4.39 2c34A3 GLU 23 HB2 -0.02 0.02 -0.00 -0.04 2.09 2.04 2c34A3 GLU 23 HB3 -0.10 -0.01 0.12 -0.04 1.99 1.96 2c34A3 GLU 23 HG2 -0.43 -0.06 -0.23 -0.04 2.34 1.58 2c34A3 GLU 23 HG3 -0.01 -0.01 -0.13 -0.04 2.34 2.14 2c34A3 ILE 24 H -0.13 0.31 0.17 -0.55 8.25 8.05 2c34A3 ILE 24 HA -0.30 0.14 0.83 -0.75 4.18 4.10 2c34A3 ILE 24 HB -0.14 -0.05 0.22 -0.04 1.89 1.88 2c34A3 ILE 24 HG12 -0.08 0.10 -0.18 -0.04 1.49 1.29 2c34A3 ILE 24 HG13 -0.06 0.06 -0.64 -0.04 1.21 0.53 2c34A3 ILE 24 HG23 -0.29 -0.00 -0.15 -0.04 0.93 0.45 2c34A3 ILE 24 HD13 0.12 -0.02 -0.06 -0.04 0.88 0.87 2c34A3 HIS 25 H -0.65 0.18 0.03 -0.55 8.41 7.42 2c34A3 HIS 25 HA -0.06 0.05 0.54 -0.75 4.63 4.41 2c34A3 HIS 25 HB2 -0.06 0.02 0.12 -0.04 3.26 3.30 2c34A3 HIS 25 HB3 -0.06 0.02 0.01 -0.04 3.20 3.13 2c34A3 HIS 25 HD2 -0.03 -0.02 -0.09 -0.04 6.97 6.78 2c34A3 HIS 25 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.68 2c34A3 LEU 26 H 0.01 0.30 0.21 -0.55 8.37 8.35 2c34A3 LEU 26 HA -0.19 0.13 0.79 -0.75 4.35 4.33 2c34A3 LEU 26 HB2 0.06 -0.02 0.12 -0.04 1.64 1.75 2c34A3 LEU 26 HB3 -0.58 0.05 0.05 -0.04 1.64 1.12 2c34A3 LEU 26 HG -0.36 0.10 -0.14 -0.04 1.64 1.20 2c34A3 LEU 26 HD13 -0.65 -0.00 0.01 -0.04 0.93 0.25 2c34A3 LEU 26 HD23 -1.01 -0.01 -0.06 -0.04 0.89 -0.22 2c34A3 LYS 27 H -0.08 0.13 0.16 -0.55 8.42 8.07 2c34A3 LYS 27 HA 0.03 0.15 0.72 -0.75 4.32 4.46 2c34A3 LYS 27 HB2 0.00 0.01 0.03 -0.04 1.87 1.87 2c34A3 LYS 27 HB3 0.02 0.02 0.11 -0.04 1.79 1.89 2c34A3 LYS 27 HG2 -0.01 0.01 -0.01 -0.04 1.46 1.41 2c34A3 LYS 27 HG3 -0.01 0.00 -0.16 -0.04 1.46 1.25 2c34A3 LYS 27 HD2 -0.04 0.05 0.01 -0.04 1.69 1.67 2c34A3 LYS 27 HD3 -0.08 -0.12 0.14 -0.04 1.68 1.59 2c34A3 LYS 27 HE2 -0.04 -0.00 0.02 -0.04 2.99 2.93 2c34A3 LYS 27 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 2c34A3 GLY 28 H 0.08 0.22 0.12 -0.55 8.43 8.31 2c34A3 GLY 28 HA2 0.45 0.03 0.40 -0.51 4.01 4.38 2c34A3 GLY 28 HA3 0.20 0.02 0.31 -0.51 4.01 4.03 2c34A3 ASN 29 H 0.32 0.14 -0.01 -0.55 8.53 8.44 2c34A3 ASN 29 HA 0.11 0.24 0.53 -0.75 4.76 4.89 2c34A3 ASN 29 HB2 0.12 0.26 -0.07 -0.04 2.88 3.14 2c34A3 ASN 29 HB3 0.16 -0.09 0.05 -0.04 2.79 2.86 2c34A3 ASN 29 HD21 0.10 -0.01 -0.08 -0.04 7.03 7.00 2c34A3 ASN 29 HD22 0.07 0.05 -0.07 -0.04 7.74 7.75 2c34A3 PRO 30 HA 0.32 0.10 0.41 -0.51 4.44 4.77 2c34A3 PRO 30 HB2 0.16 0.03 0.05 -0.04 2.28 2.48 2c34A3 PRO 30 HB3 0.44 0.01 0.15 -0.04 2.02 2.57 2c34A3 PRO 30 HG2 0.12 0.03 0.07 -0.04 2.03 2.21 2c34A3 PRO 30 HG3 0.20 0.03 0.14 -0.04 2.03 2.36 2c34A3 PRO 30 HD2 0.09 0.19 0.33 -0.04 3.68 4.25 2c34A3 PRO 30 HD3 0.09 0.29 0.30 -0.04 3.65 4.29 2c34A3 THR 31 H 0.13 0.03 -0.80 -0.55 8.28 7.09 2c34A3 THR 31 HA 0.09 0.19 0.67 -0.75 4.39 4.59 2c34A3 THR 31 HB 0.06 0.01 0.15 -0.04 4.32 4.49 2c34A3 THR 31 HG23 0.06 0.01 -0.05 -0.04 1.22 1.19 2c34A3 THR 32 H 0.15 0.32 -0.29 -0.55 8.28 7.92 2c34A3 THR 32 HA 0.11 0.18 0.86 -0.75 4.39 4.77 2c34A3 THR 32 HB 0.16 -0.05 0.01 -0.04 4.32 4.39 2c34A3 THR 32 HG23 0.14 -0.01 -0.05 -0.04 1.22 1.25 2c34A3 GLY 33 H 0.12 0.21 0.03 -0.55 8.43 8.24 2c34A3 GLY 33 HA2 -0.01 0.08 0.46 -0.51 4.01 4.02 2c34A3 GLY 33 HA3 0.27 0.06 0.31 -0.51 4.01 4.14 2c34A3 TYR 34 H -0.01 0.06 -0.01 -0.55 8.29 7.79 2c34A3 TYR 34 HA -0.46 0.08 -0.19 -0.75 4.56 3.23 2c34A3 TYR 34 HB2 -1.50 -0.01 -0.08 -0.04 3.06 1.42 2c34A3 TYR 34 HB3 -1.69 -0.05 -0.26 -0.04 2.98 0.94 2c34A3 TYR 34 HD2 -0.36 0.03 -0.16 -0.04 7.15 6.62 2c34A3 TYR 34 HE2 -0.13 0.00 -0.01 -0.04 6.85 6.68 2c34A3 MET 35 H -0.33 0.21 0.26 -0.55 8.47 8.06 2c34A3 MET 35 HA 0.32 0.13 0.74 -0.75 4.52 4.96 2c34A3 MET 35 HB2 0.22 0.10 -0.01 -0.04 2.15 2.42 2c34A3 MET 35 HB3 0.00 0.10 0.14 -0.04 2.03 2.23 2c34A3 MET 35 HG2 0.23 -0.10 -0.50 -0.04 2.63 2.22 2c34A3 MET 35 HG3 0.72 0.03 -0.07 -0.04 2.56 3.19 2c34A3 MET 35 HE3 -0.01 0.03 0.01 -0.04 2.10 2.08 2c34A3 TRP 36 H -0.01 0.22 0.01 -0.55 7.97 7.64 2c34A3 TRP 36 HA -0.12 0.34 0.84 -0.75 4.62 4.92 2c34A3 TRP 36 HB2 -2.76 0.02 0.03 -0.04 3.23 0.48 2c34A3 TRP 36 HB3 -0.92 -0.00 0.10 -0.04 3.23 2.37 2c34A3 TRP 36 HD1 -0.56 0.12 -0.07 -0.04 7.22 6.67 2c34A3 TRP 36 HE1 -0.68 0.01 -0.06 -0.04 10.20 9.42 2c34A3 TRP 36 HE3 -0.12 0.07 -0.34 -0.04 7.59 7.15 2c34A3 TRP 36 HZ2 -0.19 0.01 -0.09 -0.04 7.44 7.12 2c34A3 TRP 36 HZ3 0.05 0.11 -0.97 -0.04 7.13 6.27 2c34A3 TRP 36 HH2 0.04 0.15 -0.62 -0.04 7.19 6.71 2c34A3 THR 37 H 0.16 0.45 0.00 -0.55 8.28 8.34 2c34A3 THR 37 HA 0.23 0.20 0.84 -0.75 4.39 4.91 2c34A3 THR 37 HB 0.28 0.01 -0.15 -0.04 4.32 4.43 2c34A3 THR 37 HG23 0.14 0.06 -0.12 -0.04 1.22 1.26 2c34A3 ARG 38 H 0.19 0.10 0.06 -0.55 8.46 8.26 2c34A3 ARG 38 HA 0.19 0.37 0.82 -0.75 4.34 4.97 2c34A3 ARG 38 HB2 0.15 -0.07 0.05 -0.04 1.90 1.98 2c34A3 ARG 38 HB3 0.44 0.12 -0.04 -0.04 1.80 2.28 2c34A3 ARG 38 HG2 0.10 -0.01 -0.12 -0.04 1.67 1.60 2c34A3 ARG 38 HG3 0.09 -0.02 -0.20 -0.04 1.67 1.50 2c34A3 ARG 38 HD2 -0.03 -0.04 -0.08 -0.04 3.22 3.02 2c34A3 ARG 38 HD3 -0.08 -0.05 -0.07 -0.04 3.22 2.97 2c34A3 VAL 39 H 0.18 0.58 0.29 -0.55 8.24 8.73 2c34A3 VAL 39 HA 0.04 -0.01 0.50 -0.75 4.13 3.90 2c34A3 VAL 39 HB 0.05 -0.02 0.11 -0.04 2.12 2.22 2c34A3 VAL 39 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.80 2c34A3 VAL 39 HG23 0.07 0.06 -0.15 -0.04 0.95 0.88 2c34A3 GLY 40 H -0.09 0.12 0.21 -0.55 8.43 8.12 2c34A3 GLY 40 HA2 -0.52 0.16 0.59 -0.51 4.01 3.74 2c34A3 GLY 40 HA3 -0.24 0.03 0.35 -0.51 4.01 3.63 2c34A3 PHE 41 H -0.03 0.07 -0.16 -0.55 8.34 7.68 2c34A3 PHE 41 HA 0.01 0.23 0.75 -0.75 4.62 4.85 2c34A3 PHE 41 HB2 0.04 -0.08 -0.15 -0.04 3.15 2.92 2c34A3 PHE 41 HB3 0.03 0.07 0.01 -0.04 3.06 3.13 2c34A3 PHE 41 HD2 0.02 -0.11 -0.17 -0.04 7.28 6.98 2c34A3 PHE 41 HE2 0.01 -0.11 0.01 -0.04 7.38 7.24 2c34A3 PHE 41 HZ -0.00 -0.17 0.00 -0.04 7.32 7.12 2c34A3 VAL 42 H 0.04 -0.14 0.11 -0.55 8.24 7.70 2c34A3 VAL 42 HA 0.08 0.02 0.40 -0.75 4.13 3.88 2c34A3 VAL 42 HB -0.03 -0.00 0.08 -0.04 2.12 2.12 2c34A3 VAL 42 HG13 -0.05 0.01 -0.17 -0.04 0.97 0.72 2c34A3 VAL 42 HG23 0.01 -0.02 0.03 -0.04 0.95 0.93 2c34A3 GLY 43 H 0.05 0.15 0.19 -0.55 8.43 8.28 2c34A3 GLY 43 HA2 0.01 0.15 0.72 -0.51 4.01 4.38 2c34A3 GLY 43 HA3 0.00 -0.02 0.38 -0.51 4.01 3.87 2c34A3 LYS 44 H 0.07 0.32 -0.62 -0.55 8.42 7.64 2c34A3 LYS 44 HA 0.05 0.02 0.39 -0.75 4.32 4.03 2c34A3 LYS 44 HB2 0.17 0.19 0.02 -0.04 1.87 2.21 2c34A3 LYS 44 HB3 0.11 -0.13 0.13 -0.04 1.79 1.86 2c34A3 LYS 44 HG2 0.06 -0.04 -0.04 -0.04 1.46 1.39 2c34A3 LYS 44 HG3 0.07 -0.00 -0.23 -0.04 1.46 1.25 2c34A3 LYS 44 HD2 0.24 0.06 0.16 -0.04 1.69 2.11 2c34A3 LYS 44 HD3 0.14 -0.05 0.07 -0.04 1.68 1.81 2c34A3 LYS 44 HE2 0.02 -0.07 -0.01 -0.04 2.99 2.89 2c34A3 LYS 44 HE3 -0.04 -0.02 -0.07 -0.04 2.99 2.83 2c34A3 ASP 45 H 0.05 0.07 0.15 -0.55 8.40 8.12 2c34A3 ASP 45 HA 0.03 0.14 0.57 -0.75 4.63 4.62 2c34A3 ASP 45 HB2 0.03 -0.07 0.22 -0.04 2.71 2.85 2c34A3 ASP 45 HB3 0.02 0.01 0.04 -0.04 2.70 2.72 2c34A3 VAL 46 H 0.03 0.07 0.13 -0.55 8.24 7.92 2c34A3 VAL 46 HA -0.01 0.15 0.90 -0.75 4.13 4.41 2c34A3 VAL 46 HB -0.01 -0.02 0.01 -0.04 2.12 2.07 2c34A3 VAL 46 HG13 -0.01 0.03 -0.04 -0.04 0.97 0.91 2c34A3 VAL 46 HG23 -0.07 0.01 -0.06 -0.04 0.95 0.79 2c34A3 LEU 47 H -0.11 0.09 0.21 -0.55 8.37 8.01 2c34A3 LEU 47 HA -0.62 0.18 0.75 -0.75 4.35 3.90 2c34A3 LEU 47 HB2 -0.20 -0.01 0.13 -0.04 1.64 1.52 2c34A3 LEU 47 HB3 -0.23 -0.06 0.03 -0.04 1.64 1.34 2c34A3 LEU 47 HG -0.01 0.05 0.09 -0.04 1.64 1.72 2c34A3 LEU 47 HD13 0.08 -0.04 0.00 -0.04 0.93 0.93 2c34A3 LEU 47 HD23 0.13 0.01 -0.26 -0.04 0.89 0.72 2c34A3 SER 48 H -0.22 0.09 0.20 -0.55 8.46 7.98 2c34A3 SER 48 HA -0.24 0.04 0.45 -0.75 4.49 3.98 2c34A3 SER 48 HB2 -0.08 0.05 0.31 -0.04 3.95 4.18 2c34A3 SER 48 HB3 -0.10 0.06 0.23 -0.04 3.93 4.08 2c34A3 ASP 49 H -0.09 0.08 -0.05 -0.55 8.40 7.79 2c34A3 ASP 49 HA -0.04 0.20 0.57 -0.75 4.63 4.61 2c34A3 ASP 49 HB2 -0.01 -0.22 0.12 -0.04 2.71 2.56 2c34A3 ASP 49 HB3 0.01 0.03 0.09 -0.04 2.70 2.79 2c34A3 GLU 50 H -0.03 -0.06 0.17 -0.55 8.60 8.14 2c34A3 GLU 50 HA -0.01 0.28 0.85 -0.75 4.29 4.65 2c34A3 GLU 50 HB2 -0.00 0.06 0.04 -0.04 2.09 2.14 2c34A3 GLU 50 HB3 -0.00 0.06 -0.11 -0.04 1.99 1.89 2c34A3 GLU 50 HG2 -0.01 -0.08 0.07 -0.04 2.34 2.28 2c34A3 GLU 50 HG3 -0.03 0.02 -0.16 -0.04 2.34 2.13 2c34A3 ILE 51 H -0.06 -0.11 0.15 -0.55 8.25 7.69 2c34A3 ILE 51 HA -0.16 0.17 0.54 -0.75 4.18 3.97 2c34A3 ILE 51 HB -0.15 -0.15 0.24 -0.04 1.89 1.79 2c34A3 ILE 51 HG12 -0.07 -0.12 0.13 -0.04 1.49 1.39 2c34A3 ILE 51 HG13 -0.10 0.09 0.08 -0.04 1.21 1.24 2c34A3 ILE 51 HG23 -0.74 0.03 -0.07 -0.04 0.93 0.11 2c34A3 ILE 51 HD13 -0.11 0.04 -0.05 -0.04 0.88 0.72 2c34A3 LEU 52 H -0.08 0.13 0.10 -0.55 8.37 7.96 2c34A3 LEU 52 HA 0.06 0.09 0.78 -0.75 4.35 4.53 2c34A3 LEU 52 HB2 -0.03 0.03 0.13 -0.04 1.64 1.73 2c34A3 LEU 52 HB3 -0.00 0.01 -0.17 -0.04 1.64 1.44 2c34A3 LEU 52 HG 0.12 -0.05 -0.17 -0.04 1.64 1.50 2c34A3 LEU 52 HD13 0.02 0.06 -0.23 -0.04 0.93 0.74 2c34A3 LEU 52 HD23 0.09 0.01 -0.27 -0.04 0.89 0.68 2c34A3 GLU 53 H 0.02 0.64 0.05 -0.55 8.60 8.76 2c34A3 GLU 53 HA -0.03 0.04 0.43 -0.75 4.29 3.98 2c34A3 GLU 53 HB2 0.01 0.36 0.28 -0.04 2.09 2.70 2c34A3 GLU 53 HB3 -0.00 -0.02 0.25 -0.04 1.99 2.17 2c34A3 GLU 53 HG2 -0.01 -0.03 -0.07 -0.04 2.34 2.19 2c34A3 GLU 53 HG3 0.00 0.06 0.03 -0.04 2.34 2.39 2c34A3 VAL 54 H -0.06 0.55 0.14 -0.55 8.24 8.32 2c34A3 VAL 54 HA -0.02 0.25 0.37 -0.75 4.13 3.98 2c34A3 VAL 54 HB -0.10 -0.13 0.21 -0.04 2.12 2.06 2c34A3 VAL 54 HG13 -0.01 -0.00 -0.23 -0.04 0.97 0.68 2c34A3 VAL 54 HG23 -0.05 0.05 -0.07 -0.04 0.95 0.84 2c34A3 VAL 55 H -0.01 0.90 0.39 -0.55 8.24 8.98 2c34A3 VAL 55 HA -0.01 0.06 0.75 -0.75 4.13 4.17 2c34A3 VAL 55 HB 0.01 -0.01 0.28 -0.04 2.12 2.35 2c34A3 VAL 55 HG13 0.01 0.00 -0.06 -0.04 0.97 0.88 2c34A3 VAL 55 HG23 -0.00 0.06 0.00 -0.04 0.95 0.96 2c34A3 CYS 56 H 0.01 0.24 0.20 -0.55 8.50 8.40 2c34A3 CYS 56 HA 0.04 0.41 0.84 -0.75 4.58 5.13 2c34A3 CYS 56 HB2 0.05 -0.06 -0.09 -0.04 2.97 2.83 2c34A3 CYS 56 HB3 0.07 -0.00 0.07 -0.04 2.97 3.06 2c34A3 LYS 57 H 0.07 0.45 0.07 -0.55 8.42 8.45 2c34A3 LYS 57 HA 0.08 0.18 0.94 -0.75 4.32 4.76 2c34A3 LYS 57 HB2 0.04 -0.04 0.26 -0.04 1.87 2.09 2c34A3 LYS 57 HB3 0.04 -0.03 0.11 -0.04 1.79 1.88 2c34A3 LYS 57 HG2 0.03 0.07 -0.23 -0.04 1.46 1.29 2c34A3 LYS 57 HG3 0.04 0.16 -0.21 -0.04 1.46 1.40 2c34A3 LYS 57 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 2c34A3 LYS 57 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.63 2c34A3 LYS 57 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.90 2c34A3 LYS 57 HE3 0.02 0.06 -0.06 -0.04 2.99 2.98 2c34A3 TYR 58 H 0.20 0.27 0.02 -0.55 8.29 8.23 2c34A3 TYR 58 HA -0.02 0.26 0.44 -0.75 4.56 4.49 2c34A3 TYR 58 HB2 0.11 -0.02 0.09 -0.04 3.06 3.20 2c34A3 TYR 58 HB3 0.03 -0.03 0.05 -0.04 2.98 2.99 2c34A3 TYR 58 HD2 0.12 -0.09 -0.27 -0.04 7.15 6.87 2c34A3 TYR 58 HE2 0.17 -0.06 0.00 -0.04 6.85 6.92 2c34A3 THR 59 H 0.11 -0.08 -0.74 -0.55 8.28 7.02 2c34A3 THR 59 HA 0.06 0.01 0.30 -0.75 4.39 4.00 2c34A3 THR 59 HB -0.04 -0.05 0.08 -0.04 4.32 4.26 2c34A3 THR 59 HG23 -0.01 0.03 0.09 -0.04 1.22 1.29 2c34A3 PRO 60 HA 0.15 0.15 0.52 -0.51 4.44 4.75 2c34A3 PRO 60 HB2 0.04 0.06 0.02 -0.04 2.28 2.35 2c34A3 PRO 60 HB3 0.19 0.06 -0.06 -0.04 2.02 2.17 2c34A3 PRO 60 HG2 0.01 0.06 -0.13 -0.04 2.03 1.93 2c34A3 PRO 60 HG3 -0.05 0.03 -0.07 -0.04 2.03 1.91 2c34A3 PRO 60 HD2 0.05 0.08 0.07 -0.04 3.68 3.84 2c34A3 PRO 60 HD3 0.12 -0.01 -0.03 -0.04 3.65 3.69 2c34A3 THR 61 H 0.04 -0.05 -0.28 -0.55 8.28 7.44 2c34A3 THR 61 HA 0.02 0.08 0.31 -0.75 4.39 4.05 2c34A3 THR 61 HB 0.01 0.03 -0.15 -0.04 4.32 4.16 2c34A3 THR 61 HG23 0.01 0.02 -0.02 -0.04 1.22 1.18 2c34A3 PRO 62 HA 0.01 0.09 0.52 -0.51 4.44 4.55 2c34A3 PRO 62 HB2 0.01 0.06 -0.02 -0.04 2.28 2.28 2c34A3 PRO 62 HB3 0.01 0.04 0.09 -0.04 2.02 2.12 2c34A3 PRO 62 HG2 0.01 -0.01 0.12 -0.04 2.03 2.10 2c34A3 PRO 62 HG3 0.01 0.02 0.08 -0.04 2.03 2.09 2c34A3 PRO 62 HD2 0.01 0.01 0.17 -0.04 3.68 3.83 2c34A3 PRO 62 HD3 0.01 0.16 0.18 -0.04 3.65 3.97 2c34A3 SER 63 H 0.01 0.17 0.23 -0.55 8.46 8.33 2c34A3 SER 63 HA -0.00 0.01 0.55 -0.75 4.49 4.29 2c34A3 SER 63 HB2 -0.00 -0.05 0.14 -0.04 3.95 3.99 2c34A3 SER 63 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.89 2c34A3 SER 64 H -0.00 0.03 0.17 -0.55 8.46 8.11 2c34A3 SER 64 HA 0.00 0.22 0.90 -0.75 4.49 4.86 2c34A3 SER 64 HB2 -0.00 -0.07 0.10 -0.04 3.95 3.94 2c34A3 SER 64 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 2c34A3 THR 65 H -0.00 -0.01 0.13 -0.55 8.28 7.85 2c34A3 THR 65 HA -0.00 0.15 0.62 -0.75 4.39 4.40 2c34A3 THR 65 HB -0.00 -0.04 0.04 -0.04 4.32 4.28 2c34A3 THR 65 HG23 -0.00 -0.01 -0.05 -0.04 1.22 1.11 2c34A3 PRO 66 HA -0.01 0.19 0.59 -0.51 4.44 4.69 2c34A3 PRO 66 HB2 -0.01 -0.18 0.21 -0.04 2.28 2.26 2c34A3 PRO 66 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 2c34A3 PRO 66 HG2 -0.00 0.06 0.03 -0.04 2.03 2.08 2c34A3 PRO 66 HG3 -0.00 0.07 0.05 -0.04 2.03 2.10 2c34A3 PRO 66 HD2 -0.00 0.06 0.11 -0.04 3.68 3.80 2c34A3 PRO 66 HD3 -0.00 0.16 0.21 -0.04 3.65 3.97 2c34A3 MET 67 H -0.01 0.07 0.09 -0.55 8.47 8.07 2c34A3 MET 67 HA -0.02 -0.02 0.38 -0.75 4.52 4.11 2c34A3 MET 67 HB2 -0.01 0.19 0.02 -0.04 2.15 2.31 2c34A3 MET 67 HB3 -0.01 0.04 -0.04 -0.04 2.03 1.98 2c34A3 MET 67 HG2 -0.01 0.01 -0.01 -0.04 2.63 2.59 2c34A3 MET 67 HG3 -0.01 -0.11 -0.19 -0.04 2.56 2.20 2c34A3 MET 67 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.02 2c34A3 VAL 68 H -0.02 0.07 0.07 -0.55 8.24 7.81 2c34A3 VAL 68 HA -0.03 0.16 0.66 -0.75 4.13 4.17 2c34A3 VAL 68 HB -0.02 0.01 0.01 -0.04 2.12 2.07 2c34A3 VAL 68 HG13 -0.04 -0.00 0.04 -0.04 0.97 0.93 2c34A3 VAL 68 HG23 -0.04 0.01 -0.09 -0.04 0.95 0.79 2c34A3 GLY 69 H -0.04 0.16 0.12 -0.55 8.43 8.12 2c34A3 GLY 69 HA2 -0.09 0.12 0.57 -0.51 4.01 4.10 2c34A3 GLY 69 HA3 -0.07 0.01 0.27 -0.51 4.01 3.72 2c34A3 VAL 70 H -0.03 0.14 -0.14 -0.55 8.24 7.66 2c34A3 VAL 70 HA -0.03 0.12 0.77 -0.75 4.13 4.23 2c34A3 VAL 70 HB -0.01 0.09 -0.02 -0.04 2.12 2.14 2c34A3 VAL 70 HG13 -0.00 0.06 -0.14 -0.04 0.97 0.84 2c34A3 VAL 70 HG23 -0.02 -0.01 -0.43 -0.04 0.95 0.45 2c34A3 GLY 71 H -0.04 0.08 0.02 -0.55 8.43 7.94 2c34A3 GLY 71 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.75 2c34A3 GLY 71 HA3 0.00 0.25 0.68 -0.51 4.01 4.43 2c34A3 GLY 72 H -0.04 0.23 0.32 -0.55 8.43 8.40 2c34A3 GLY 72 HA2 0.03 0.06 0.94 -0.51 4.01 4.53 2c34A3 GLY 72 HA3 0.05 0.10 0.28 -0.51 4.01 3.93 2c34A3 ILE 73 H -0.28 0.33 0.24 -0.55 8.25 7.98 2c34A3 ILE 73 HA -0.77 0.19 0.91 -0.75 4.18 3.76 2c34A3 ILE 73 HB -0.15 0.01 0.23 -0.04 1.89 1.93 2c34A3 ILE 73 HG12 -0.12 -0.04 -0.00 -0.04 1.49 1.28 2c34A3 ILE 73 HG13 -0.15 0.07 -0.13 -0.04 1.21 0.96 2c34A3 ILE 73 HG23 -0.11 -0.06 -0.15 -0.04 0.93 0.57 2c34A3 ILE 73 HD13 -0.05 -0.03 -0.03 -0.04 0.88 0.73 2c34A3 TYR 74 H -0.13 0.20 0.12 -0.55 8.29 7.93 2c34A3 TYR 74 HA -0.05 0.07 0.56 -0.75 4.56 4.38 2c34A3 TYR 74 HB2 -0.12 -0.08 0.25 -0.04 3.06 3.06 2c34A3 TYR 74 HB3 0.01 0.13 0.14 -0.04 2.98 3.21 2c34A3 TYR 74 HD2 -0.10 -0.02 -0.17 -0.04 7.15 6.81 2c34A3 TYR 74 HE2 -0.05 0.03 -0.39 -0.04 6.85 6.41 2c34A3 VAL 75 H 0.03 0.65 -0.00 -0.55 8.24 8.36 2c34A3 VAL 75 HA 0.08 0.14 0.53 -0.75 4.13 4.12 2c34A3 VAL 75 HB 0.06 -0.04 0.29 -0.04 2.12 2.38 2c34A3 VAL 75 HG13 0.12 0.00 -0.13 -0.04 0.97 0.92 2c34A3 VAL 75 HG23 0.09 0.02 0.04 -0.04 0.95 1.06 2c34A3 VAL 76 H -0.02 0.66 0.28 -0.55 8.24 8.61 2c34A3 VAL 76 HA 0.03 -0.01 0.53 -0.75 4.13 3.92 2c34A3 VAL 76 HB -0.03 0.05 0.18 -0.04 2.12 2.27 2c34A3 VAL 76 HG13 0.01 -0.03 -0.24 -0.04 0.97 0.68 2c34A3 VAL 76 HG23 0.02 0.07 -0.09 -0.04 0.95 0.91 2c34A3 LEU 77 H 0.01 0.30 -0.22 -0.55 8.37 7.91 2c34A3 LEU 77 HA -0.01 0.27 0.65 -0.75 4.35 4.51 2c34A3 LEU 77 HB2 0.01 0.10 0.30 -0.04 1.64 2.00 2c34A3 LEU 77 HB3 0.00 -0.04 -0.03 -0.04 1.64 1.53 2c34A3 LEU 77 HG 0.02 0.05 -0.22 -0.04 1.64 1.45 2c34A3 LEU 77 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.88 2c34A3 LEU 77 HD23 0.00 0.02 -0.21 -0.04 0.89 0.65 2c34A3 VAL 78 H -0.01 0.58 -0.02 -0.55 8.24 8.24 2c34A3 VAL 78 HA -0.00 0.00 0.42 -0.75 4.13 3.79 2c34A3 VAL 78 HB 0.00 0.05 0.02 -0.04 2.12 2.14 2c34A3 VAL 78 HG13 -0.00 -0.03 -0.18 -0.04 0.97 0.71 2c34A3 VAL 78 HG23 -0.00 0.06 -0.01 -0.04 0.95 0.96 2c34A3 LYS 79 H 0.00 0.38 -0.23 -0.55 8.42 8.02 2c34A3 LYS 79 HA 0.01 0.22 0.44 -0.75 4.32 4.23 2c34A3 LYS 79 HB2 0.01 0.16 0.17 -0.04 1.87 2.16 2c34A3 LYS 79 HB3 0.01 -0.01 0.01 -0.04 1.79 1.76 2c34A3 LYS 79 HG2 0.01 0.19 -0.18 -0.04 1.46 1.44 2c34A3 LYS 79 HG3 0.00 -0.06 -0.30 -0.04 1.46 1.06 2c34A3 LYS 79 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2c34A3 LYS 79 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 2c34A3 LYS 79 HE2 0.00 -0.01 0.05 -0.04 2.99 2.99 2c34A3 LYS 79 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 2c34A3 PRO 80 HA 0.20 -0.04 0.42 -0.51 4.44 4.51 2c34A3 PRO 80 HB2 -0.04 0.16 0.22 -0.04 2.28 2.57 2c34A3 PRO 80 HB3 -0.02 0.00 0.09 -0.04 2.02 2.05 2c34A3 PRO 80 HG2 0.00 -0.26 0.23 -0.04 2.03 1.96 2c34A3 PRO 80 HG3 -0.02 0.14 0.10 -0.04 2.03 2.21 2c34A3 PRO 80 HD2 0.02 0.11 -0.04 -0.04 3.68 3.73 2c34A3 PRO 80 HD3 0.02 0.19 -0.18 -0.04 3.65 3.65 2c34A3 ARG 81 H 0.10 0.26 0.60 -0.55 8.46 8.87 2c34A3 ARG 81 HA 0.04 0.01 0.50 -0.75 4.34 4.13 2c34A3 ARG 81 HB2 0.03 0.02 0.03 -0.04 1.90 1.94 2c34A3 ARG 81 HB3 0.04 0.09 0.09 -0.04 1.80 1.98 2c34A3 ARG 81 HG2 0.02 -0.02 0.09 -0.04 1.67 1.71 2c34A3 ARG 81 HG3 0.02 -0.05 0.06 -0.04 1.67 1.66 2c34A3 ARG 81 HD2 -0.00 -0.18 -0.28 -0.04 3.22 2.72 2c34A3 ARG 81 HD3 0.00 0.11 0.03 -0.04 3.22 3.33 2c34A3 LYS 82 H 0.33 0.09 -0.05 -0.55 8.42 8.24 2c34A3 LYS 82 HA 0.09 0.24 0.87 -0.75 4.32 4.77 2c34A3 LYS 82 HB2 0.35 -0.07 -0.06 -0.04 1.87 2.05 2c34A3 LYS 82 HB3 0.14 -0.03 0.10 -0.04 1.79 1.96 2c34A3 LYS 82 HG2 0.06 0.08 -0.13 -0.04 1.46 1.44 2c34A3 LYS 82 HG3 0.06 0.08 -0.07 -0.04 1.46 1.49 2c34A3 LYS 82 HD2 -0.02 -0.09 -0.07 -0.04 1.69 1.48 2c34A3 LYS 82 HD3 0.04 0.01 -0.04 -0.04 1.68 1.66 2c34A3 LYS 82 HE2 -0.01 0.11 -0.29 -0.04 2.99 2.76 2c34A3 LYS 82 HE3 -0.00 -0.05 -0.10 -0.04 2.99 2.80 2c34A3 ARG 83 H 0.07 0.19 0.07 -0.55 8.46 8.24 2c34A3 ARG 83 HA -0.27 0.09 0.81 -0.75 4.34 4.21 2c34A3 ARG 83 HB2 -0.02 -0.07 0.09 -0.04 1.90 1.86 2c34A3 ARG 83 HB3 -0.08 0.41 -0.11 -0.04 1.80 1.97 2c34A3 ARG 83 HG2 -0.07 -0.02 -0.24 -0.04 1.67 1.30 2c34A3 ARG 83 HG3 -0.01 -0.07 -0.40 -0.04 1.67 1.15 2c34A3 ARG 83 HD2 -0.02 0.12 -0.07 -0.04 3.22 3.21 2c34A3 ARG 83 HD3 0.01 -0.08 -0.07 -0.04 3.22 3.04 2c34A3 GLY 84 H -0.34 0.14 0.00 -0.55 8.43 7.68 2c34A3 GLY 84 HA2 -0.02 -0.03 0.53 -0.51 4.01 3.99 2c34A3 GLY 84 HA3 -0.20 0.11 0.35 -0.51 4.01 3.75 2c34A3 HIS 85 H 0.21 0.16 -0.00 -0.55 8.41 8.24 2c34A3 HIS 85 HA 0.12 0.21 1.01 -0.75 4.63 5.21 2c34A3 HIS 85 HB2 0.10 -0.03 0.18 -0.04 3.26 3.48 2c34A3 HIS 85 HB3 0.11 0.02 0.04 -0.04 3.20 3.33 2c34A3 HIS 85 HD2 0.08 0.01 -0.03 -0.04 6.97 6.98 2c34A3 HIS 85 HE1 0.03 0.01 -0.04 -0.04 7.75 7.71 2c34A3 HIS 86 H 0.20 0.38 0.18 -0.55 8.41 8.63 2c34A3 HIS 86 HA 0.03 0.14 0.90 -0.75 4.63 4.95 2c34A3 HIS 86 HB2 -0.00 0.14 0.07 -0.04 3.26 3.43 2c34A3 HIS 86 HB3 -0.01 -0.08 -0.00 -0.04 3.20 3.06 2c34A3 HIS 86 HD2 -0.00 -0.09 -0.12 -0.04 6.97 6.71 2c34A3 HIS 86 HE1 0.01 0.01 -0.47 -0.04 7.75 7.26 2c34A3 THR 87 H 0.01 0.19 0.17 -0.55 8.28 8.09 2c34A3 THR 87 HA -0.16 0.16 0.65 -0.75 4.39 4.29 2c34A3 THR 87 HB -0.19 -0.02 -0.12 -0.04 4.32 3.94 2c34A3 THR 87 HG23 -0.94 -0.01 -0.34 -0.04 1.22 -0.11 2c34A3 LEU 88 H -0.19 0.64 -0.05 -0.55 8.37 8.21 2c34A3 LEU 88 HA -0.03 0.14 0.90 -0.75 4.35 4.61 2c34A3 LEU 88 HB2 -0.02 -0.02 -0.03 -0.04 1.64 1.52 2c34A3 LEU 88 HB3 -0.06 0.12 0.27 -0.04 1.64 1.93 2c34A3 LEU 88 HG 0.05 -0.02 -0.23 -0.04 1.64 1.40 2c34A3 LEU 88 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 2c34A3 LEU 88 HD23 0.04 0.01 -0.02 -0.04 0.89 0.89 2c34A3 GLU 89 H 0.00 0.25 -0.03 -0.55 8.60 8.27 2c34A3 GLU 89 HA -0.02 0.03 0.55 -0.75 4.29 4.09 2c34A3 GLU 89 HB2 0.07 0.01 0.22 -0.04 2.09 2.34 2c34A3 GLU 89 HB3 0.05 0.04 0.03 -0.04 1.99 2.07 2c34A3 GLU 89 HG2 -0.03 0.01 -0.06 -0.04 2.34 2.22 2c34A3 GLU 89 HG3 -0.07 -0.03 -0.14 -0.04 2.34 2.06 2c34A3 LEU 90 H 0.12 0.38 0.13 -0.55 8.37 8.45 2c34A3 LEU 90 HA 0.23 0.30 0.97 -0.75 4.35 5.10 2c34A3 LEU 90 HB2 0.34 0.32 0.19 -0.04 1.64 2.44 2c34A3 LEU 90 HB3 0.37 0.02 -0.13 -0.04 1.64 1.86 2c34A3 LEU 90 HG 0.13 -0.08 -0.23 -0.04 1.64 1.42 2c34A3 LEU 90 HD13 0.03 0.00 -0.06 -0.04 0.93 0.87 2c34A3 LEU 90 HD23 0.14 -0.01 -0.42 -0.04 0.89 0.56 2c34A3 VAL 91 H 0.26 0.71 0.23 -0.55 8.24 8.88 2c34A3 VAL 91 HA 0.09 0.18 0.77 -0.75 4.13 4.41 2c34A3 VAL 91 HB 0.07 -0.05 -0.26 -0.04 2.12 1.83 2c34A3 VAL 91 HG13 0.02 -0.03 -0.23 -0.04 0.97 0.69 2c34A3 VAL 91 HG23 -0.06 0.09 -0.13 -0.04 0.95 0.81 2c34A3 TYR 92 H -0.54 0.52 -0.02 -0.55 8.29 7.70 2c34A3 TYR 92 HA -0.97 0.51 0.87 -0.75 4.56 4.23 2c34A3 TYR 92 HB2 -1.96 0.01 -0.03 -0.04 3.06 1.05 2c34A3 TYR 92 HB3 -0.71 -0.16 0.25 -0.04 2.98 2.32 2c34A3 TYR 92 HD2 -0.94 0.02 -0.27 -0.04 7.15 5.92 2c34A3 TYR 92 HE2 -0.15 0.01 -0.19 -0.04 6.85 6.48 2c34A3 THR 93 H -0.23 0.66 0.30 -0.55 8.28 8.46 2c34A3 THR 93 HA 0.02 0.18 0.94 -0.75 4.39 4.77 2c34A3 THR 93 HB -0.08 -0.03 -0.17 -0.04 4.32 4.00 2c34A3 THR 93 HG23 -0.09 -0.00 -0.15 -0.04 1.22 0.94 2c34A3 ARG 94 H -0.40 0.29 0.06 -0.55 8.46 7.85 2c34A3 ARG 94 HA -0.62 0.41 0.66 -0.75 4.34 4.03 2c34A3 ARG 94 HB2 -0.55 0.05 0.05 -0.04 1.90 1.41 2c34A3 ARG 94 HB3 -0.87 0.04 -0.13 -0.04 1.80 0.79 2c34A3 ARG 94 HG2 -1.06 -0.09 -0.62 -0.04 1.67 -0.14 2c34A3 ARG 94 HG3 -1.95 -0.07 -0.13 -0.04 1.67 -0.53 2c34A3 ARG 94 HD2 -0.92 -0.02 -0.09 -0.04 3.22 2.15 2c34A3 ARG 94 HD3 -0.54 0.04 -0.06 -0.04 3.22 2.61 2c34A3 PRO 95 HA -0.16 0.02 0.22 -0.51 4.44 4.00 2c34A3 PRO 95 HB2 -0.16 0.00 0.07 -0.04 2.28 2.16 2c34A3 PRO 95 HB3 -0.08 0.02 -0.03 -0.04 2.02 1.90 2c34A3 PRO 95 HG2 -0.13 0.11 0.07 -0.04 2.03 2.03 2c34A3 PRO 95 HG3 -0.08 -0.07 0.03 -0.04 2.03 1.88 2c34A3 PRO 95 HD2 -0.47 0.42 0.31 -0.04 3.68 3.90 2c34A3 PRO 95 HD3 -0.22 0.34 0.19 -0.04 3.65 3.91 2c34A3 PHE 96 H -0.95 0.19 -0.20 -0.55 8.34 6.83 2c34A3 PHE 96 HA -0.05 0.10 0.45 -0.75 4.62 4.37 2c34A3 PHE 96 HB2 -0.05 0.02 0.19 -0.04 3.15 3.26 2c34A3 PHE 96 HB3 -0.05 -0.00 0.08 -0.04 3.06 3.05 2c34A3 PHE 96 HD2 -0.07 0.00 -0.12 -0.04 7.28 7.05 2c34A3 PHE 96 HE2 -0.08 0.02 -0.02 -0.04 7.38 7.26 2c34A3 PHE 96 HZ -0.07 0.02 0.01 -0.04 7.32 7.24 2c34A3 GLU 97 H -0.23 0.35 -0.77 -0.55 8.60 7.41 2c34A3 GLU 97 HA -0.01 0.09 0.65 -0.75 4.29 4.25 2c34A3 GLU 97 HB2 -0.29 -0.01 -0.07 -0.04 2.09 1.67 2c34A3 GLU 97 HB3 -0.12 -0.05 0.10 -0.04 1.99 1.88 2c34A3 GLU 97 HG2 0.31 0.05 -0.57 -0.04 2.34 2.09 2c34A3 GLU 97 HG3 0.03 -0.06 -0.09 -0.04 2.34 2.17 2c34A3 GLY 98 H -0.13 0.14 0.10 -0.55 8.43 7.99 2c34A3 GLY 98 HA2 -0.07 0.12 0.53 -0.51 4.01 4.08 2c34A3 GLY 98 HA3 -0.08 -0.01 0.35 -0.51 4.01 3.75 2c34A3 ILE 99 H -0.06 0.11 0.15 -0.55 8.25 7.90 2c34A3 ILE 99 HA -0.07 0.11 0.81 -0.75 4.18 4.27 2c34A3 ILE 99 HB -0.04 0.02 -0.02 -0.04 1.89 1.81 2c34A3 ILE 99 HG12 -0.07 0.02 -0.19 -0.04 1.49 1.21 2c34A3 ILE 99 HG13 -0.06 -0.05 -0.05 -0.04 1.21 1.01 2c34A3 ILE 99 HG23 -0.03 0.03 -0.02 -0.04 0.93 0.86 2c34A3 ILE 99 HD13 -0.04 -0.00 0.01 -0.04 0.88 0.80 2c34A3 LYS 100 H -0.01 0.19 0.18 -0.55 8.42 8.22 2c34A3 LYS 100 HA -0.01 0.24 0.84 -0.75 4.32 4.64 2c34A3 LYS 100 HB2 0.03 -0.11 0.02 -0.04 1.87 1.77 2c34A3 LYS 100 HB3 0.01 -0.00 0.14 -0.04 1.79 1.89 2c34A3 LYS 100 HG2 -0.01 0.15 -0.22 -0.04 1.46 1.33 2c34A3 LYS 100 HG3 -0.01 -0.05 -0.41 -0.04 1.46 0.95 2c34A3 LYS 100 HD2 0.04 -0.07 -0.03 -0.04 1.69 1.59 2c34A3 LYS 100 HD3 0.01 0.04 -0.05 -0.04 1.68 1.63 2c34A3 LYS 100 HE2 -0.06 0.13 -0.10 -0.04 2.99 2.92 2c34A3 LYS 100 HE3 0.07 -0.07 -0.04 -0.04 2.99 2.92 2c34A3 PRO 101 HA 0.02 0.13 0.49 -0.51 4.44 4.57 2c34A3 PRO 101 HB2 0.02 0.05 0.00 -0.04 2.28 2.31 2c34A3 PRO 101 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 2c34A3 PRO 101 HG2 0.01 0.06 0.10 -0.04 2.03 2.15 2c34A3 PRO 101 HG3 0.01 0.06 0.07 -0.04 2.03 2.14 2c34A3 PRO 101 HD2 0.01 0.03 0.24 -0.04 3.68 3.92 2c34A3 PRO 101 HD3 0.00 0.20 0.26 -0.04 3.65 4.07 2c34A3 GLU 102 H 0.01 0.09 0.02 -0.55 8.60 8.17 2c34A3 GLU 102 HA 0.01 0.09 0.39 -0.75 4.29 4.03 2c34A3 GLU 102 HB2 0.01 0.02 0.02 -0.04 2.09 2.10 2c34A3 GLU 102 HB3 0.01 -0.01 0.09 -0.04 1.99 2.04 2c34A3 GLU 102 HG2 0.02 -0.09 0.07 -0.04 2.34 2.30 2c34A3 GLU 102 HG3 0.02 0.04 -0.15 -0.04 2.34 2.21 2c34A3 ASN 103 H 0.00 -0.12 -0.60 -0.55 8.53 7.27 2c34A3 ASN 103 HA -0.10 -0.05 0.36 -0.75 4.76 4.21 2c34A3 ASN 103 HB2 -0.02 0.20 0.05 -0.04 2.88 3.08 2c34A3 ASN 103 HB3 -0.08 0.22 0.09 -0.04 2.79 2.98 2c34A3 ASN 103 HD21 0.18 -0.05 0.16 -0.04 7.03 7.28 2c34A3 ASN 103 HD22 0.03 0.03 0.23 -0.04 7.74 7.99 2c34A3 GLU 104 H -0.14 0.04 0.23 -0.55 8.60 8.19 2c34A3 GLU 104 HA 0.03 0.10 0.44 -0.75 4.29 4.10 2c34A3 GLU 104 HB2 -0.11 -0.02 0.19 -0.04 2.09 2.11 2c34A3 GLU 104 HB3 -0.36 -0.05 -0.01 -0.04 1.99 1.52 2c34A3 GLU 104 HG2 0.40 0.10 0.11 -0.04 2.34 2.92 2c34A3 GLU 104 HG3 0.10 0.02 0.14 -0.04 2.34 2.55 2c34A3 ARG 105 H 0.25 0.20 0.26 -0.55 8.46 8.62 2c34A3 ARG 105 HA 0.25 0.21 0.98 -0.75 4.34 5.03 2c34A3 ARG 105 HB2 0.11 0.20 -0.04 -0.04 1.90 2.13 2c34A3 ARG 105 HB3 0.14 -0.04 0.11 -0.04 1.80 1.97 2c34A3 ARG 105 HG2 0.09 -0.06 0.09 -0.04 1.67 1.74 2c34A3 ARG 105 HG3 0.12 -0.23 0.21 -0.04 1.67 1.72 2c34A3 ARG 105 HD2 0.07 -0.09 0.04 -0.04 3.22 3.20 2c34A3 ARG 105 HD3 0.11 0.12 0.08 -0.04 3.22 3.49 2c34A3 TYR 106 H 0.29 0.36 0.16 -0.55 8.29 8.55 2c34A3 TYR 106 HA -0.02 -0.04 0.29 -0.75 4.56 4.03 2c34A3 TYR 106 HB2 -0.34 0.20 -0.07 -0.04 3.06 2.81 2c34A3 TYR 106 HB3 -0.14 -0.04 0.01 -0.04 2.98 2.76 2c34A3 TYR 106 HD2 -0.22 0.01 0.09 -0.04 7.15 6.99 2c34A3 TYR 106 HE2 -0.18 0.02 -0.01 -0.04 6.85 6.63 2c34A3 THR 107 H -0.12 0.06 0.10 -0.55 8.28 7.78 2c34A3 THR 107 HA -0.09 0.24 0.91 -0.75 4.39 4.69 2c34A3 THR 107 HB -0.27 -0.05 0.22 -0.04 4.32 4.18 2c34A3 THR 107 HG23 -0.27 -0.01 -0.25 -0.04 1.22 0.65 2c34A3 LEU 108 H -0.16 0.64 0.31 -0.55 8.37 8.62 2c34A3 LEU 108 HA -0.31 0.04 0.60 -0.75 4.35 3.93 2c34A3 LEU 108 HB2 -0.17 0.05 0.09 -0.04 1.64 1.57 2c34A3 LEU 108 HB3 -0.07 -0.07 0.26 -0.04 1.64 1.72 2c34A3 LEU 108 HG -0.07 -0.05 -0.16 -0.04 1.64 1.31 2c34A3 LEU 108 HD13 -0.12 0.06 -0.01 -0.04 0.93 0.82 2c34A3 LEU 108 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.82 2c34A3 HIS 109 H -0.22 0.33 0.26 -0.55 8.41 8.23 2c34A3 HIS 109 HA -0.10 -0.08 0.63 -0.75 4.63 4.32 2c34A3 HIS 109 HB2 -0.33 0.06 -0.00 -0.04 3.26 2.94 2c34A3 HIS 109 HB3 0.03 0.00 0.04 -0.04 3.20 3.22 2c34A3 HIS 109 HD2 -1.11 0.15 -0.10 -0.04 6.97 5.87 2c34A3 HIS 109 HE1 0.16 0.01 -0.09 -0.04 7.75 7.79 2c34A3 LEU 110 H 0.05 0.42 0.25 -0.55 8.37 8.53 2c34A3 LEU 110 HA 0.03 0.39 0.74 -0.75 4.35 4.75 2c34A3 LEU 110 HB2 0.01 -0.12 -0.02 -0.04 1.64 1.47 2c34A3 LEU 110 HB3 -0.02 -0.07 -0.16 -0.04 1.64 1.34 2c34A3 LEU 110 HG -0.03 0.03 -0.72 -0.04 1.64 0.88 2c34A3 LEU 110 HD13 -0.01 -0.03 -0.12 -0.04 0.93 0.73 2c34A3 LEU 110 HD23 -0.02 0.05 -0.12 -0.04 0.89 0.76 2c34A3 ASN 111 H 0.04 0.71 0.40 -0.55 8.53 9.14 2c34A3 ASN 111 HA 0.02 0.11 0.78 -0.75 4.76 4.92 2c34A3 ASN 111 HB2 0.09 0.01 0.07 -0.04 2.88 3.01 2c34A3 ASN 111 HB3 -0.00 -0.10 0.20 -0.04 2.79 2.85 2c34A3 ASN 111 HD21 0.10 -0.01 -0.02 -0.04 7.03 7.06 2c34A3 ASN 111 HD22 0.10 -0.03 -0.01 -0.04 7.74 7.76 2c34A3 VAL 112 H -0.13 0.46 -0.14 -0.55 8.24 7.88 2c34A3 VAL 112 HA -0.16 0.02 0.17 -0.75 4.13 3.40 2c34A3 VAL 112 HB -0.47 -0.40 0.13 -0.04 2.12 1.34 2c34A3 VAL 112 HG13 -0.18 0.10 -0.23 -0.04 0.97 0.61 2c34A3 VAL 112 HG23 -0.41 -0.01 -0.01 -0.04 0.95 0.49 2c34A3 LYS 113 H -0.20 0.44 0.31 -0.55 8.42 8.42 2c34A3 LYS 113 HA -0.13 0.19 0.58 -0.75 4.32 4.21 2c34A3 LYS 113 HB2 -0.22 0.02 0.20 -0.04 1.87 1.83 2c34A3 LYS 113 HB3 -0.11 -0.03 0.12 -0.04 1.79 1.73 2c34A3 LYS 113 HG2 -0.11 0.30 0.08 -0.04 1.46 1.68 2c34A3 LYS 113 HG3 -0.11 -0.07 0.08 -0.04 1.46 1.33 2c34A3 LYS 113 HD2 -0.06 -0.04 0.04 -0.04 1.69 1.58 2c34A3 LYS 113 HD3 -0.09 0.03 0.01 -0.04 1.68 1.60 2c34A3 LYS 113 HE2 -0.04 -0.04 0.02 -0.04 2.99 2.89 2c34A3 LYS 113 HE3 -0.04 -0.03 0.00 -0.04 2.99 2.88