============================================================================= 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 -10.562 -10.292 26.379 -99.200 -91.000 TRP 16 1.040 6.891 -5.757 14.826 -99.200 -91.000 TRP6 16 1.020 6.701 -3.447 15.280 -99.200 -91.000 HIS 20 0.900 19.231 -7.708 0.927 -99.200 -91.000 HIS 28 0.900 -0.332 -10.821 -4.751 -99.200 -91.000 TYR 37 0.840 -13.472 0.518 8.755 -99.200 -91.000 TRP 39 1.040 -6.515 -4.069 4.671 -99.200 -91.000 TRP6 39 1.020 -4.953 -3.633 6.380 -99.200 -91.000 PHE 44 1.000 0.971 9.042 3.361 -99.200 -91.000 TYR 61 0.840 -8.895 -0.258 -2.772 -99.200 -91.000 TYR 77 0.840 -7.442 -3.779 0.118 -99.200 -91.000 HIS 88 0.900 12.825 2.017 11.664 -99.200 -91.000 HIS 89 0.900 14.254 2.842 4.748 -99.200 -91.000 TYR 95 0.840 -10.318 -2.787 6.273 -99.200 -91.000 PHE 99 1.000 -16.296 6.025 0.266 -99.200 -91.000 TYR 109 0.840 0.620 -6.236 6.156 -99.200 -91.000 HIS 112 0.900 7.926 -1.399 11.933 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c34A35 GLY -2 HA2 0.00 -0.04 0.22 -0.51 4.01 3.69 2c34A35 GLY -2 HA3 0.01 0.07 0.15 -0.51 4.01 3.73 2c34A35 SER -1 H -0.01 0.01 0.14 -0.55 8.46 8.06 2c34A35 SER -1 HA -0.13 0.17 0.79 -0.75 4.49 4.57 2c34A35 SER -1 HB2 -0.21 -0.01 -0.01 -0.04 3.95 3.67 2c34A35 SER -1 HB3 -0.32 -0.05 0.09 -0.04 3.93 3.60 2c34A35 HIS 0 H 0.02 0.01 0.13 -0.55 8.41 8.03 2c34A35 HIS 0 HA 0.01 0.13 0.89 -0.75 4.63 4.90 2c34A35 HIS 0 HB2 0.01 0.03 0.04 -0.04 3.26 3.31 2c34A35 HIS 0 HB3 0.01 -0.03 -0.01 -0.04 3.20 3.12 2c34A35 HIS 0 HD2 0.01 -0.02 0.01 -0.04 6.97 6.92 2c34A35 HIS 0 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.65 2c34A35 MET 1 H 0.08 0.09 0.06 -0.55 8.47 8.15 2c34A35 MET 1 HA 0.04 0.01 0.28 -0.75 4.52 4.10 2c34A35 MET 1 HB2 0.06 0.25 -0.25 -0.04 2.15 2.17 2c34A35 MET 1 HB3 0.04 -0.19 0.14 -0.04 2.03 1.98 2c34A35 MET 1 HG2 0.07 -0.06 -0.20 -0.04 2.63 2.40 2c34A35 MET 1 HG3 0.04 0.05 -0.07 -0.04 2.56 2.54 2c34A35 MET 1 HE3 0.02 -0.01 0.05 -0.04 2.10 2.12 2c34A35 ILE 2 H 0.03 0.07 0.10 -0.55 8.25 7.90 2c34A35 ILE 2 HA 0.02 0.07 0.39 -0.75 4.18 3.91 2c34A35 ILE 2 HB 0.02 -0.08 0.19 -0.04 1.89 1.98 2c34A35 ILE 2 HG12 0.02 -0.06 0.11 -0.04 1.49 1.53 2c34A35 ILE 2 HG13 0.02 0.02 0.06 -0.04 1.21 1.27 2c34A35 ILE 2 HG23 0.02 0.01 -0.07 -0.04 0.93 0.84 2c34A35 ILE 2 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85 2c34A35 ALA 3 H 0.03 0.02 -0.03 -0.55 8.40 7.87 2c34A35 ALA 3 HA 0.03 0.16 0.42 -0.75 4.34 4.19 2c34A35 ALA 3 HB3 0.02 0.03 -0.02 -0.04 1.41 1.40 2c34A35 PRO 4 HA 0.03 0.11 0.47 -0.51 4.44 4.53 2c34A35 PRO 4 HB2 0.01 0.04 0.12 -0.04 2.28 2.41 2c34A35 PRO 4 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 2c34A35 PRO 4 HG2 0.02 0.01 0.19 -0.04 2.03 2.21 2c34A35 PRO 4 HG3 0.02 0.06 0.12 -0.04 2.03 2.19 2c34A35 PRO 4 HD2 0.02 -0.24 0.23 -0.04 3.68 3.66 2c34A35 PRO 4 HD3 0.02 0.18 0.14 -0.04 3.65 3.95 2c34A35 LEU 5 H 0.04 0.24 0.19 -0.55 8.37 8.29 2c34A35 LEU 5 HA 0.02 0.03 0.44 -0.75 4.35 4.09 2c34A35 LEU 5 HB2 0.03 0.14 -0.18 -0.04 1.64 1.59 2c34A35 LEU 5 HB3 0.05 0.11 -0.07 -0.04 1.64 1.68 2c34A35 LEU 5 HG 0.01 -0.01 -0.18 -0.04 1.64 1.42 2c34A35 LEU 5 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 2c34A35 LEU 5 HD23 0.03 -0.01 -0.13 -0.04 0.89 0.74 2c34A35 SER 6 H 0.03 0.18 0.05 -0.55 8.46 8.18 2c34A35 SER 6 HA 0.05 0.01 0.32 -0.75 4.49 4.11 2c34A35 SER 6 HB2 0.02 -0.04 -0.06 -0.04 3.95 3.83 2c34A35 SER 6 HB3 0.02 0.25 -0.02 -0.04 3.93 4.14 2c34A35 VAL 7 H 0.05 -0.12 -0.70 -0.55 8.24 6.91 2c34A35 VAL 7 HA 0.05 0.16 0.91 -0.75 4.13 4.50 2c34A35 VAL 7 HB 0.04 0.06 0.18 -0.04 2.12 2.37 2c34A35 VAL 7 HG13 0.04 -0.01 -0.05 -0.04 0.97 0.91 2c34A35 VAL 7 HG23 0.05 0.10 -0.10 -0.04 0.95 0.96 2c34A35 LYS 8 H 0.06 0.31 0.03 -0.55 8.42 8.26 2c34A35 LYS 8 HA 0.05 0.07 0.37 -0.75 4.32 4.06 2c34A35 LYS 8 HB2 0.06 0.24 -0.01 -0.04 1.87 2.11 2c34A35 LYS 8 HB3 0.08 -0.09 -0.21 -0.04 1.79 1.53 2c34A35 LYS 8 HG2 0.08 0.13 -0.11 -0.04 1.46 1.51 2c34A35 LYS 8 HG3 0.05 0.01 0.11 -0.04 1.46 1.59 2c34A35 LYS 8 HD2 0.07 -0.01 -0.00 -0.04 1.69 1.70 2c34A35 LYS 8 HD3 0.13 -0.06 -0.06 -0.04 1.68 1.66 2c34A35 LYS 8 HE2 0.10 -0.03 0.01 -0.04 2.99 3.03 2c34A35 LYS 8 HE3 0.04 0.10 0.02 -0.04 2.99 3.11 2c34A35 ASP 9 H 0.05 0.17 0.10 -0.55 8.40 8.18 2c34A35 ASP 9 HA 0.07 0.07 0.61 -0.75 4.63 4.62 2c34A35 ASP 9 HB2 0.04 -0.00 0.09 -0.04 2.71 2.80 2c34A35 ASP 9 HB3 0.05 0.02 0.17 -0.04 2.70 2.90 2c34A35 ASN 10 H 0.06 0.16 0.05 -0.55 8.53 8.25 2c34A35 ASN 10 HA 0.22 0.27 0.87 -0.75 4.76 5.36 2c34A35 ASN 10 HB2 0.08 -0.28 -0.40 -0.04 2.88 2.24 2c34A35 ASN 10 HB3 0.20 0.43 -0.20 -0.04 2.79 3.18 2c34A35 ASN 10 HD21 0.11 -0.11 -0.06 -0.04 7.03 6.93 2c34A35 ASN 10 HD22 0.12 0.10 0.01 -0.04 7.74 7.93 2c34A35 ASP 11 H -0.06 0.15 0.07 -0.55 8.40 8.02 2c34A35 ASP 11 HA -0.48 0.07 0.38 -0.75 4.63 3.84 2c34A35 ASP 11 HB2 -1.64 0.07 0.08 -0.04 2.71 1.18 2c34A35 ASP 11 HB3 -0.36 -0.07 0.19 -0.04 2.70 2.42 2c34A35 LYS 12 H -0.51 0.16 0.07 -0.55 8.42 7.59 2c34A35 LYS 12 HA -0.17 0.12 0.73 -0.75 4.32 4.25 2c34A35 LYS 12 HB2 -0.32 -0.09 0.22 -0.04 1.87 1.64 2c34A35 LYS 12 HB3 -0.13 0.06 0.10 -0.04 1.79 1.77 2c34A35 LYS 12 HG2 -0.14 0.03 -0.13 -0.04 1.46 1.18 2c34A35 LYS 12 HG3 -0.16 0.00 -0.01 -0.04 1.46 1.25 2c34A35 LYS 12 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.57 2c34A35 LYS 12 HD3 -0.04 0.00 -0.04 -0.04 1.68 1.56 2c34A35 LYS 12 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 2c34A35 LYS 12 HE3 -0.00 0.04 -0.12 -0.04 2.99 2.86 2c34A35 TRP 13 H -0.08 0.28 0.10 -0.55 7.97 7.73 2c34A35 TRP 13 HA 0.01 -0.00 0.55 -0.75 4.62 4.42 2c34A35 TRP 13 HB2 -0.06 0.01 0.22 -0.04 3.23 3.36 2c34A35 TRP 13 HB3 -0.12 -0.01 0.06 -0.04 3.23 3.13 2c34A35 TRP 13 HD1 -0.04 -0.00 0.16 -0.04 7.22 7.29 2c34A35 TRP 13 HE1 -0.03 -0.02 0.10 -0.04 10.20 10.21 2c34A35 TRP 13 HE3 -0.64 0.01 -0.02 -0.04 7.59 6.90 2c34A35 TRP 13 HZ2 -0.02 -0.02 0.04 -0.04 7.44 7.40 2c34A35 TRP 13 HZ3 -0.47 -0.01 -0.03 -0.04 7.13 6.57 2c34A35 TRP 13 HH2 -0.03 -0.01 -0.00 -0.04 7.19 7.11 2c34A35 VAL 14 H 0.10 0.44 0.28 -0.55 8.24 8.51 2c34A35 VAL 14 HA 0.08 0.04 0.62 -0.75 4.13 4.12 2c34A35 VAL 14 HB 0.04 0.01 -0.29 -0.04 2.12 1.84 2c34A35 VAL 14 HG13 -0.01 0.11 -0.04 -0.04 0.97 0.99 2c34A35 VAL 14 HG23 0.02 0.02 0.11 -0.04 0.95 1.05 2c34A35 ASP 15 H 0.02 0.11 0.16 -0.55 8.40 8.15 2c34A35 ASP 15 HA 0.01 -0.08 0.75 -0.75 4.63 4.55 2c34A35 ASP 15 HB2 -0.01 -0.02 0.15 -0.04 2.71 2.79 2c34A35 ASP 15 HB3 -0.06 0.03 0.23 -0.04 2.70 2.87 2c34A35 THR 16 H -0.09 0.44 0.15 -0.55 8.28 8.23 2c34A35 THR 16 HA -0.04 0.08 0.36 -0.75 4.39 4.04 2c34A35 THR 16 HB -0.04 0.18 -0.40 -0.04 4.32 4.02 2c34A35 THR 16 HG23 -0.09 0.07 -0.37 -0.04 1.22 0.79 2c34A35 HIS 17 H 0.04 0.15 0.09 -0.55 8.41 8.15 2c34A35 HIS 17 HA -0.04 0.22 0.91 -0.75 4.63 4.97 2c34A35 HIS 17 HB2 -0.03 0.01 0.07 -0.04 3.26 3.27 2c34A35 HIS 17 HB3 -0.03 -0.10 0.21 -0.04 3.20 3.25 2c34A35 HIS 17 HD2 -0.01 0.03 0.07 -0.04 6.97 7.02 2c34A35 HIS 17 HE1 -0.01 -0.00 -0.04 -0.04 7.75 7.66 2c34A35 VAL 18 H 0.13 0.18 0.14 -0.55 8.24 8.14 2c34A35 VAL 18 HA -0.04 0.22 0.89 -0.75 4.13 4.44 2c34A35 VAL 18 HB 0.02 -0.03 0.08 -0.04 2.12 2.14 2c34A35 VAL 18 HG13 -0.01 0.05 -0.12 -0.04 0.97 0.85 2c34A35 VAL 18 HG23 0.01 0.00 -0.11 -0.04 0.95 0.80 2c34A35 GLY 19 H -0.04 0.53 0.17 -0.55 8.43 8.55 2c34A35 GLY 19 HA2 -0.01 0.07 0.28 -0.51 4.01 3.84 2c34A35 GLY 19 HA3 -0.01 -0.12 0.05 -0.51 4.01 3.41 2c34A35 LYS 20 H -0.00 0.02 -0.87 -0.55 8.42 7.01 2c34A35 LYS 20 HA -0.01 0.08 0.37 -0.75 4.32 4.00 2c34A35 LYS 20 HB2 0.04 -0.13 -0.11 -0.04 1.87 1.63 2c34A35 LYS 20 HB3 0.01 0.03 0.10 -0.04 1.79 1.88 2c34A35 LYS 20 HG2 0.05 -0.04 -0.03 -0.04 1.46 1.40 2c34A35 LYS 20 HG3 -0.00 0.08 -0.08 -0.04 1.46 1.42 2c34A35 LYS 20 HD2 -0.03 0.08 -0.04 -0.04 1.69 1.65 2c34A35 LYS 20 HD3 0.05 -0.12 -0.03 -0.04 1.68 1.54 2c34A35 LYS 20 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 2c34A35 LYS 20 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.91 2c34A35 THR 21 H -0.01 0.36 0.34 -0.55 8.28 8.43 2c34A35 THR 21 HA -0.01 0.00 0.01 -0.75 4.39 3.63 2c34A35 THR 21 HB -0.01 -0.04 0.15 -0.04 4.32 4.38 2c34A35 THR 21 HG23 -0.01 -0.02 -0.18 -0.04 1.22 0.98 2c34A35 THR 22 H -0.02 0.36 0.23 -0.55 8.28 8.31 2c34A35 THR 22 HA -0.03 0.11 0.85 -0.75 4.39 4.57 2c34A35 THR 22 HB -0.03 -0.11 0.26 -0.04 4.32 4.40 2c34A35 THR 22 HG23 -0.03 -0.00 -0.11 -0.04 1.22 1.03 2c34A35 GLU 23 H -0.06 0.21 0.13 -0.55 8.60 8.34 2c34A35 GLU 23 HA -0.08 0.27 0.64 -0.75 4.29 4.36 2c34A35 GLU 23 HB2 -0.04 0.02 0.02 -0.04 2.09 2.04 2c34A35 GLU 23 HB3 -0.12 -0.01 0.11 -0.04 1.99 1.93 2c34A35 GLU 23 HG2 -0.53 -0.06 -0.25 -0.04 2.34 1.46 2c34A35 GLU 23 HG3 -0.06 -0.01 -0.09 -0.04 2.34 2.15 2c34A35 ILE 24 H -0.14 0.29 0.24 -0.55 8.25 8.10 2c34A35 ILE 24 HA -0.27 0.14 0.88 -0.75 4.18 4.18 2c34A35 ILE 24 HB -0.11 -0.05 0.24 -0.04 1.89 1.92 2c34A35 ILE 24 HG12 -0.05 0.08 -0.23 -0.04 1.49 1.25 2c34A35 ILE 24 HG13 -0.06 0.16 -0.54 -0.04 1.21 0.73 2c34A35 ILE 24 HG23 -0.24 -0.01 -0.13 -0.04 0.93 0.51 2c34A35 ILE 24 HD13 0.12 -0.02 -0.06 -0.04 0.88 0.88 2c34A35 HIS 25 H -0.48 0.20 0.04 -0.55 8.41 7.62 2c34A35 HIS 25 HA -0.07 0.09 0.67 -0.75 4.63 4.57 2c34A35 HIS 25 HB2 -0.07 0.02 0.19 -0.04 3.26 3.36 2c34A35 HIS 25 HB3 -0.07 0.01 0.03 -0.04 3.20 3.13 2c34A35 HIS 25 HD2 -0.04 -0.01 -0.11 -0.04 6.97 6.77 2c34A35 HIS 25 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.68 2c34A35 LEU 26 H -0.03 0.50 0.29 -0.55 8.37 8.59 2c34A35 LEU 26 HA -0.22 0.14 0.77 -0.75 4.35 4.28 2c34A35 LEU 26 HB2 -0.05 -0.02 0.15 -0.04 1.64 1.67 2c34A35 LEU 26 HB3 -0.69 0.05 0.06 -0.04 1.64 1.02 2c34A35 LEU 26 HG -0.37 0.03 -0.16 -0.04 1.64 1.10 2c34A35 LEU 26 HD13 -0.64 0.01 -0.02 -0.04 0.93 0.23 2c34A35 LEU 26 HD23 -1.04 0.00 -0.04 -0.04 0.89 -0.23 2c34A35 LYS 27 H -0.12 0.19 0.22 -0.55 8.42 8.16 2c34A35 LYS 27 HA 0.00 0.20 1.05 -0.75 4.32 4.83 2c34A35 LYS 27 HB2 -0.00 0.03 0.05 -0.04 1.87 1.91 2c34A35 LYS 27 HB3 0.02 -0.04 0.13 -0.04 1.79 1.86 2c34A35 LYS 27 HG2 -0.04 0.05 -0.10 -0.04 1.46 1.33 2c34A35 LYS 27 HG3 -0.04 0.00 -0.19 -0.04 1.46 1.19 2c34A35 LYS 27 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.63 2c34A35 LYS 27 HD3 -0.02 -0.00 0.00 -0.04 1.68 1.62 2c34A35 LYS 27 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.92 2c34A35 LYS 27 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 2c34A35 GLY 28 H 0.14 0.06 0.23 -0.55 8.43 8.31 2c34A35 GLY 28 HA2 0.55 0.08 0.24 -0.51 4.01 4.37 2c34A35 GLY 28 HA3 0.22 0.09 0.38 -0.51 4.01 4.18 2c34A35 ASN 29 H 0.13 0.07 0.17 -0.55 8.53 8.35 2c34A35 ASN 29 HA 0.09 -0.06 0.53 -0.75 4.76 4.57 2c34A35 ASN 29 HB2 0.09 0.04 -0.03 -0.04 2.88 2.94 2c34A35 ASN 29 HB3 0.14 0.29 0.16 -0.04 2.79 3.34 2c34A35 ASN 29 HD21 0.08 0.10 -0.01 -0.04 7.03 7.16 2c34A35 ASN 29 HD22 0.06 0.04 -0.06 -0.04 7.74 7.73 2c34A35 PRO 30 HA 0.35 0.24 0.31 -0.51 4.44 4.82 2c34A35 PRO 30 HB2 0.17 0.09 -0.06 -0.04 2.28 2.43 2c34A35 PRO 30 HB3 0.39 0.11 0.06 -0.04 2.02 2.54 2c34A35 PRO 30 HG2 0.13 -0.24 0.14 -0.04 2.03 2.02 2c34A35 PRO 30 HG3 0.23 0.16 0.04 -0.04 2.03 2.42 2c34A35 PRO 30 HD2 0.09 -0.14 0.40 -0.04 3.68 4.00 2c34A35 PRO 30 HD3 0.12 0.25 0.12 -0.04 3.65 4.09 2c34A35 THR 31 H 0.11 -0.05 -0.38 -0.55 8.28 7.42 2c34A35 THR 31 HA 0.04 0.06 0.30 -0.75 4.39 4.04 2c34A35 THR 31 HB 0.06 0.07 -0.07 -0.04 4.32 4.34 2c34A35 THR 31 HG23 0.02 0.03 -0.01 -0.04 1.22 1.22 2c34A35 THR 32 H 0.14 0.40 -0.46 -0.55 8.28 7.81 2c34A35 THR 32 HA 0.08 0.01 0.41 -0.75 4.39 4.14 2c34A35 THR 32 HB 0.19 -0.09 0.04 -0.04 4.32 4.42 2c34A35 THR 32 HG23 0.17 -0.01 0.15 -0.04 1.22 1.49 2c34A35 GLY 33 H 0.11 0.21 -0.08 -0.55 8.43 8.12 2c34A35 GLY 33 HA2 -0.10 0.07 0.57 -0.51 4.01 4.03 2c34A35 GLY 33 HA3 -0.12 0.04 0.31 -0.51 4.01 3.74 2c34A35 TYR 34 H 0.09 0.05 -0.00 -0.55 8.29 7.88 2c34A35 TYR 34 HA -0.25 0.12 0.53 -0.75 4.56 4.21 2c34A35 TYR 34 HB2 -2.07 -0.04 -0.04 -0.04 3.06 0.86 2c34A35 TYR 34 HB3 -1.18 -0.03 -0.14 -0.04 2.98 1.59 2c34A35 TYR 34 HD2 -0.30 0.01 -0.14 -0.04 7.15 6.69 2c34A35 TYR 34 HE2 -0.10 -0.02 -0.04 -0.04 6.85 6.65 2c34A35 MET 35 H -0.23 0.54 0.27 -0.55 8.47 8.51 2c34A35 MET 35 HA 0.39 0.12 0.70 -0.75 4.52 4.97 2c34A35 MET 35 HB2 0.27 0.10 -0.09 -0.04 2.15 2.38 2c34A35 MET 35 HB3 0.09 -0.02 -0.04 -0.04 2.03 2.03 2c34A35 MET 35 HG2 0.25 -0.08 -0.63 -0.04 2.63 2.13 2c34A35 MET 35 HG3 0.72 0.02 -0.14 -0.04 2.56 3.12 2c34A35 MET 35 HE3 0.27 0.08 -0.09 -0.04 2.10 2.32 2c34A35 TRP 36 H 0.06 0.18 -0.05 -0.55 7.97 7.61 2c34A35 TRP 36 HA -0.06 0.31 0.83 -0.75 4.62 4.94 2c34A35 TRP 36 HB2 -2.71 -0.05 -0.02 -0.04 3.23 0.41 2c34A35 TRP 36 HB3 -0.84 0.02 0.04 -0.04 3.23 2.41 2c34A35 TRP 36 HD1 -0.50 -0.03 -0.23 -0.04 7.22 6.42 2c34A35 TRP 36 HE1 -0.66 0.03 -0.03 -0.04 10.20 9.50 2c34A35 TRP 36 HE3 -0.11 0.07 -0.34 -0.04 7.59 7.17 2c34A35 TRP 36 HZ2 -0.24 -0.01 -0.10 -0.04 7.44 7.04 2c34A35 TRP 36 HZ3 0.05 0.13 -0.86 -0.04 7.13 6.40 2c34A35 TRP 36 HH2 0.01 0.19 -0.59 -0.04 7.19 6.75 2c34A35 THR 37 H 0.16 0.43 0.00 -0.55 8.28 8.33 2c34A35 THR 37 HA 0.21 0.23 0.78 -0.75 4.39 4.87 2c34A35 THR 37 HB 0.25 0.01 -0.21 -0.04 4.32 4.32 2c34A35 THR 37 HG23 0.13 0.00 -0.29 -0.04 1.22 1.02 2c34A35 ARG 38 H 0.21 0.16 0.04 -0.55 8.46 8.31 2c34A35 ARG 38 HA 0.16 0.31 0.91 -0.75 4.34 4.98 2c34A35 ARG 38 HB2 0.29 -0.06 0.10 -0.04 1.90 2.19 2c34A35 ARG 38 HB3 0.43 0.09 -0.01 -0.04 1.80 2.27 2c34A35 ARG 38 HG2 0.14 0.07 -0.06 -0.04 1.67 1.78 2c34A35 ARG 38 HG3 0.15 -0.04 -0.17 -0.04 1.67 1.56 2c34A35 ARG 38 HD2 0.10 -0.08 -0.05 -0.04 3.22 3.15 2c34A35 ARG 38 HD3 0.11 0.05 -0.02 -0.04 3.22 3.31 2c34A35 VAL 39 H 0.05 0.59 0.11 -0.55 8.24 8.44 2c34A35 VAL 39 HA -0.04 -0.03 0.25 -0.75 4.13 3.55 2c34A35 VAL 39 HB -0.10 0.02 -0.03 -0.04 2.12 1.97 2c34A35 VAL 39 HG13 -0.08 0.02 -0.07 -0.04 0.97 0.80 2c34A35 VAL 39 HG23 0.02 0.02 -0.28 -0.04 0.95 0.67 2c34A35 GLY 40 H -0.13 0.11 0.11 -0.55 8.43 7.97 2c34A35 GLY 40 HA2 -0.47 0.11 0.37 -0.51 4.01 3.51 2c34A35 GLY 40 HA3 -0.18 0.02 0.35 -0.51 4.01 3.69 2c34A35 PHE 41 H -0.11 0.20 -0.85 -0.55 8.34 7.03 2c34A35 PHE 41 HA 0.01 0.21 0.80 -0.75 4.62 4.88 2c34A35 PHE 41 HB2 0.04 0.19 0.05 -0.04 3.15 3.38 2c34A35 PHE 41 HB3 0.03 -0.17 0.16 -0.04 3.06 3.03 2c34A35 PHE 41 HD2 0.02 -0.04 -0.03 -0.04 7.28 7.18 2c34A35 PHE 41 HE2 0.01 -0.08 -0.04 -0.04 7.38 7.23 2c34A35 PHE 41 HZ 0.01 -0.10 -0.02 -0.04 7.32 7.16 2c34A35 VAL 42 H 0.04 0.05 -0.28 -0.55 8.24 7.51 2c34A35 VAL 42 HA 0.06 0.02 0.28 -0.75 4.13 3.73 2c34A35 VAL 42 HB 0.00 -0.09 -0.09 -0.04 2.12 1.90 2c34A35 VAL 42 HG13 -0.00 0.00 -0.02 -0.04 0.97 0.90 2c34A35 VAL 42 HG23 -0.02 0.03 -0.44 -0.04 0.95 0.48 2c34A35 GLY 43 H 0.06 0.20 0.23 -0.55 8.43 8.37 2c34A35 GLY 43 HA2 -0.03 0.23 0.85 -0.51 4.01 4.55 2c34A35 GLY 43 HA3 -0.05 -0.02 0.34 -0.51 4.01 3.77 2c34A35 LYS 44 H 0.08 0.37 -0.16 -0.55 8.42 8.16 2c34A35 LYS 44 HA 0.00 0.08 0.42 -0.75 4.32 4.07 2c34A35 LYS 44 HB2 0.07 0.13 0.11 -0.04 1.87 2.14 2c34A35 LYS 44 HB3 -0.04 -0.28 0.19 -0.04 1.79 1.63 2c34A35 LYS 44 HG2 0.01 0.02 0.00 -0.04 1.46 1.45 2c34A35 LYS 44 HG3 0.12 0.02 -0.08 -0.04 1.46 1.47 2c34A35 LYS 44 HD2 -0.13 0.03 0.08 -0.04 1.69 1.62 2c34A35 LYS 44 HD3 -0.18 -0.05 0.07 -0.04 1.68 1.48 2c34A35 LYS 44 HE2 0.24 0.05 0.03 -0.04 2.99 3.28 2c34A35 LYS 44 HE3 0.05 0.02 0.03 -0.04 2.99 3.05 2c34A35 ASP 45 H -0.01 -0.05 0.20 -0.55 8.40 8.00 2c34A35 ASP 45 HA 0.07 0.24 0.93 -0.75 4.63 5.12 2c34A35 ASP 45 HB2 0.00 -0.04 0.10 -0.04 2.71 2.74 2c34A35 ASP 45 HB3 0.02 0.05 0.03 -0.04 2.70 2.75 2c34A35 VAL 46 H -0.02 -0.01 0.22 -0.55 8.24 7.88 2c34A35 VAL 46 HA -0.00 0.18 0.60 -0.75 4.13 4.14 2c34A35 VAL 46 HB -0.03 0.01 0.13 -0.04 2.12 2.20 2c34A35 VAL 46 HG13 -0.09 0.00 0.08 -0.04 0.97 0.92 2c34A35 VAL 46 HG23 -0.05 0.01 -0.13 -0.04 0.95 0.74 2c34A35 LEU 47 H -0.13 -0.05 -0.03 -0.55 8.37 7.62 2c34A35 LEU 47 HA -0.40 -0.01 0.37 -0.75 4.35 3.55 2c34A35 LEU 47 HB2 0.03 0.13 0.35 -0.04 1.64 2.10 2c34A35 LEU 47 HB3 0.14 -0.07 0.05 -0.04 1.64 1.72 2c34A35 LEU 47 HG 0.05 0.27 -0.96 -0.04 1.64 0.95 2c34A35 LEU 47 HD13 0.13 -0.04 -0.06 -0.04 0.93 0.93 2c34A35 LEU 47 HD23 0.11 -0.02 -0.25 -0.04 0.89 0.69 2c34A35 SER 48 H -0.05 0.84 0.24 -0.55 8.46 8.95 2c34A35 SER 48 HA -0.02 -0.03 0.42 -0.75 4.49 4.10 2c34A35 SER 48 HB2 -0.01 -0.01 0.27 -0.04 3.95 4.16 2c34A35 SER 48 HB3 -0.01 0.14 0.25 -0.04 3.93 4.27 2c34A35 ASP 49 H -0.02 0.05 -0.04 -0.55 8.40 7.85 2c34A35 ASP 49 HA -0.06 0.19 0.62 -0.75 4.63 4.64 2c34A35 ASP 49 HB2 0.00 -0.22 0.12 -0.04 2.71 2.57 2c34A35 ASP 49 HB3 -0.01 0.03 0.06 -0.04 2.70 2.74 2c34A35 GLU 50 H 0.01 -0.06 0.17 -0.55 8.60 8.17 2c34A35 GLU 50 HA 0.01 0.28 0.86 -0.75 4.29 4.69 2c34A35 GLU 50 HB2 0.01 0.06 0.03 -0.04 2.09 2.15 2c34A35 GLU 50 HB3 0.01 0.06 -0.11 -0.04 1.99 1.90 2c34A35 GLU 50 HG2 0.01 -0.08 0.08 -0.04 2.34 2.32 2c34A35 GLU 50 HG3 0.01 0.03 -0.11 -0.04 2.34 2.23 2c34A35 ILE 51 H 0.02 -0.09 0.15 -0.55 8.25 7.78 2c34A35 ILE 51 HA 0.04 0.15 0.50 -0.75 4.18 4.11 2c34A35 ILE 51 HB 0.01 -0.16 0.26 -0.04 1.89 1.96 2c34A35 ILE 51 HG12 0.00 -0.12 0.14 -0.04 1.49 1.48 2c34A35 ILE 51 HG13 -0.02 0.07 0.08 -0.04 1.21 1.30 2c34A35 ILE 51 HG23 -0.18 0.02 -0.03 -0.04 0.93 0.70 2c34A35 ILE 51 HD13 -0.06 0.04 -0.01 -0.04 0.88 0.81 2c34A35 LEU 52 H 0.05 0.12 0.09 -0.55 8.37 8.09 2c34A35 LEU 52 HA 0.09 0.09 0.80 -0.75 4.35 4.58 2c34A35 LEU 52 HB2 0.05 0.01 0.12 -0.04 1.64 1.77 2c34A35 LEU 52 HB3 0.03 0.02 -0.17 -0.04 1.64 1.49 2c34A35 LEU 52 HG 0.19 -0.03 -0.17 -0.04 1.64 1.59 2c34A35 LEU 52 HD13 -0.00 0.06 -0.26 -0.04 0.93 0.69 2c34A35 LEU 52 HD23 0.01 0.02 -0.27 -0.04 0.89 0.60 2c34A35 GLU 53 H 0.03 0.63 0.08 -0.55 8.60 8.79 2c34A35 GLU 53 HA 0.01 0.04 0.41 -0.75 4.29 4.00 2c34A35 GLU 53 HB2 0.01 0.37 0.27 -0.04 2.09 2.70 2c34A35 GLU 53 HB3 0.01 -0.03 0.25 -0.04 1.99 2.17 2c34A35 GLU 53 HG2 0.01 -0.02 -0.07 -0.04 2.34 2.21 2c34A35 GLU 53 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 2c34A35 VAL 54 H 0.01 0.56 0.20 -0.55 8.24 8.46 2c34A35 VAL 54 HA 0.02 0.22 0.48 -0.75 4.13 4.09 2c34A35 VAL 54 HB 0.03 -0.04 0.30 -0.04 2.12 2.37 2c34A35 VAL 54 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 2c34A35 VAL 54 HG23 0.04 0.03 -0.04 -0.04 0.95 0.93 2c34A35 VAL 55 H 0.01 0.76 0.39 -0.55 8.24 8.85 2c34A35 VAL 55 HA 0.01 0.09 0.69 -0.75 4.13 4.18 2c34A35 VAL 55 HB 0.01 -0.05 0.27 -0.04 2.12 2.31 2c34A35 VAL 55 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.88 2c34A35 VAL 55 HG23 0.01 0.05 0.02 -0.04 0.95 0.99 2c34A35 CYS 56 H 0.03 0.48 0.33 -0.55 8.50 8.80 2c34A35 CYS 56 HA 0.05 0.25 1.01 -0.75 4.58 5.14 2c34A35 CYS 56 HB2 0.07 -0.13 -0.06 -0.04 2.97 2.82 2c34A35 CYS 56 HB3 0.08 0.17 0.10 -0.04 2.97 3.28 2c34A35 LYS 57 H 0.07 0.70 0.25 -0.55 8.42 8.89 2c34A35 LYS 57 HA 0.10 0.15 0.89 -0.75 4.32 4.71 2c34A35 LYS 57 HB2 0.05 -0.06 0.17 -0.04 1.87 1.99 2c34A35 LYS 57 HB3 0.06 0.01 -0.02 -0.04 1.79 1.80 2c34A35 LYS 57 HG2 0.04 0.02 -0.49 -0.04 1.46 1.00 2c34A35 LYS 57 HG3 0.04 -0.03 -0.10 -0.04 1.46 1.32 2c34A35 LYS 57 HD2 0.04 -0.05 -0.05 -0.04 1.69 1.59 2c34A35 LYS 57 HD3 0.05 0.29 -0.06 -0.04 1.68 1.92 2c34A35 LYS 57 HE2 0.02 -0.01 -0.21 -0.04 2.99 2.75 2c34A35 LYS 57 HE3 0.02 -0.04 -0.09 -0.04 2.99 2.84 2c34A35 TYR 58 H 0.22 0.22 0.07 -0.55 8.29 8.25 2c34A35 TYR 58 HA 0.11 0.08 0.73 -0.75 4.56 4.73 2c34A35 TYR 58 HB2 0.15 0.02 0.09 -0.04 3.06 3.29 2c34A35 TYR 58 HB3 0.09 0.01 0.20 -0.04 2.98 3.24 2c34A35 TYR 58 HD2 0.15 0.01 -0.41 -0.04 7.15 6.86 2c34A35 TYR 58 HE2 0.21 -0.11 -0.11 -0.04 6.85 6.79 2c34A35 THR 59 H -0.02 0.27 0.28 -0.55 8.28 8.27 2c34A35 THR 59 HA 0.10 0.21 0.69 -0.75 4.39 4.64 2c34A35 THR 59 HB -0.04 -0.13 0.22 -0.04 4.32 4.32 2c34A35 THR 59 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.07 2c34A35 PRO 60 HA 0.13 -0.00 0.60 -0.51 4.44 4.65 2c34A35 PRO 60 HB2 0.07 0.01 0.06 -0.04 2.28 2.38 2c34A35 PRO 60 HB3 0.18 -0.01 -0.04 -0.04 2.02 2.11 2c34A35 PRO 60 HG2 0.04 0.02 0.10 -0.04 2.03 2.14 2c34A35 PRO 60 HG3 0.04 0.08 0.05 -0.04 2.03 2.15 2c34A35 PRO 60 HD2 0.06 0.07 0.05 -0.04 3.68 3.82 2c34A35 PRO 60 HD3 0.14 0.49 0.41 -0.04 3.65 4.65 2c34A35 THR 61 H 0.02 0.10 -0.14 -0.55 8.28 7.71 2c34A35 THR 61 HA 0.01 -0.01 0.32 -0.75 4.39 3.96 2c34A35 THR 61 HB 0.00 0.30 0.12 -0.04 4.32 4.70 2c34A35 THR 61 HG23 -0.00 -0.01 0.04 -0.04 1.22 1.21 2c34A35 PRO 62 HA 0.02 -0.03 0.37 -0.51 4.44 4.29 2c34A35 PRO 62 HB2 0.01 0.10 -0.10 -0.04 2.28 2.25 2c34A35 PRO 62 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 2c34A35 PRO 62 HG2 0.01 0.02 0.02 -0.04 2.03 2.04 2c34A35 PRO 62 HG3 0.01 0.01 0.06 -0.04 2.03 2.06 2c34A35 PRO 62 HD2 0.01 0.02 0.21 -0.04 3.68 3.88 2c34A35 PRO 62 HD3 0.01 0.14 0.17 -0.04 3.65 3.93 2c34A35 SER 63 H 0.01 0.02 0.10 -0.55 8.46 8.05 2c34A35 SER 63 HA 0.01 0.46 0.55 -0.75 4.49 4.75 2c34A35 SER 63 HB2 0.01 0.07 0.09 -0.04 3.95 4.07 2c34A35 SER 63 HB3 0.01 -0.05 -0.14 -0.04 3.93 3.71 2c34A35 SER 64 H 0.01 0.28 0.27 -0.55 8.46 8.47 2c34A35 SER 64 HA 0.00 0.11 0.50 -0.75 4.49 4.35 2c34A35 SER 64 HB2 0.00 -0.05 0.08 -0.04 3.95 3.94 2c34A35 SER 64 HB3 0.00 0.07 0.10 -0.04 3.93 4.06 2c34A35 THR 65 H 0.01 0.01 -0.18 -0.55 8.28 7.57 2c34A35 THR 65 HA 0.00 0.17 0.54 -0.75 4.39 4.35 2c34A35 THR 65 HB 0.01 0.01 0.03 -0.04 4.32 4.32 2c34A35 THR 65 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 2c34A35 PRO 66 HA 0.00 0.16 0.37 -0.51 4.44 4.46 2c34A35 PRO 66 HB2 0.00 0.01 0.14 -0.04 2.28 2.39 2c34A35 PRO 66 HB3 0.00 0.04 0.11 -0.04 2.02 2.12 2c34A35 PRO 66 HG2 0.00 0.01 -0.06 -0.04 2.03 1.95 2c34A35 PRO 66 HG3 0.00 0.03 0.05 -0.04 2.03 2.08 2c34A35 PRO 66 HD2 0.00 0.04 0.16 -0.04 3.68 3.84 2c34A35 PRO 66 HD3 0.00 0.18 0.18 -0.04 3.65 3.97 2c34A35 MET 67 H 0.00 -0.06 -1.13 -0.55 8.47 6.74 2c34A35 MET 67 HA 0.00 0.22 0.86 -0.75 4.52 4.86 2c34A35 MET 67 HB2 0.00 -0.05 0.12 -0.04 2.15 2.18 2c34A35 MET 67 HB3 0.00 0.04 0.10 -0.04 2.03 2.12 2c34A35 MET 67 HG2 0.00 0.09 -0.12 -0.04 2.63 2.56 2c34A35 MET 67 HG3 0.00 -0.08 -0.31 -0.04 2.56 2.13 2c34A35 MET 67 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.03 2c34A35 VAL 68 H 0.00 0.20 0.11 -0.55 8.24 8.00 2c34A35 VAL 68 HA 0.01 0.17 0.75 -0.75 4.13 4.30 2c34A35 VAL 68 HB 0.00 -0.01 0.02 -0.04 2.12 2.09 2c34A35 VAL 68 HG13 0.00 -0.01 -0.06 -0.04 0.97 0.87 2c34A35 VAL 68 HG23 0.00 0.01 -0.23 -0.04 0.95 0.68 2c34A35 GLY 69 H 0.01 0.15 0.01 -0.55 8.43 8.06 2c34A35 GLY 69 HA2 0.02 0.15 0.63 -0.51 4.01 4.30 2c34A35 GLY 69 HA3 0.02 -0.03 0.32 -0.51 4.01 3.81 2c34A35 VAL 70 H 0.03 0.06 0.07 -0.55 8.24 7.86 2c34A35 VAL 70 HA 0.03 0.17 0.31 -0.75 4.13 3.89 2c34A35 VAL 70 HB 0.07 -0.32 0.16 -0.04 2.12 1.98 2c34A35 VAL 70 HG13 0.07 0.07 -0.35 -0.04 0.97 0.71 2c34A35 VAL 70 HG23 0.04 0.00 0.01 -0.04 0.95 0.97 2c34A35 GLY 71 H 0.07 -0.11 0.05 -0.55 8.43 7.90 2c34A35 GLY 71 HA2 0.03 0.21 0.56 -0.51 4.01 4.30 2c34A35 GLY 71 HA3 0.05 -0.20 0.48 -0.51 4.01 3.82 2c34A35 GLY 72 H -0.00 -0.04 0.26 -0.55 8.43 8.10 2c34A35 GLY 72 HA2 -0.05 0.24 0.67 -0.51 4.01 4.36 2c34A35 GLY 72 HA3 -0.05 0.19 0.78 -0.51 4.01 4.42 2c34A35 ILE 73 H -0.23 0.53 0.39 -0.55 8.25 8.39 2c34A35 ILE 73 HA -0.62 0.10 0.93 -0.75 4.18 3.83 2c34A35 ILE 73 HB -0.14 0.04 0.24 -0.04 1.89 1.99 2c34A35 ILE 73 HG12 -0.11 -0.01 -0.00 -0.04 1.49 1.33 2c34A35 ILE 73 HG13 -0.13 -0.04 -0.09 -0.04 1.21 0.91 2c34A35 ILE 73 HG23 -0.10 -0.03 -0.16 -0.04 0.93 0.59 2c34A35 ILE 73 HD13 -0.04 -0.01 -0.06 -0.04 0.88 0.73 2c34A35 TYR 74 H -0.15 0.47 0.28 -0.55 8.29 8.33 2c34A35 TYR 74 HA -0.17 0.13 0.97 -0.75 4.56 4.74 2c34A35 TYR 74 HB2 -0.15 -0.05 0.22 -0.04 3.06 3.04 2c34A35 TYR 74 HB3 -0.08 0.15 0.07 -0.04 2.98 3.08 2c34A35 TYR 74 HD2 -0.46 0.01 -0.22 -0.04 7.15 6.44 2c34A35 TYR 74 HE2 0.00 -0.02 -0.57 -0.04 6.85 6.22 2c34A35 VAL 75 H 0.02 0.44 0.20 -0.55 8.24 8.35 2c34A35 VAL 75 HA 0.06 0.15 0.67 -0.75 4.13 4.25 2c34A35 VAL 75 HB 0.05 0.07 0.29 -0.04 2.12 2.50 2c34A35 VAL 75 HG13 0.07 -0.00 -0.14 -0.04 0.97 0.86 2c34A35 VAL 75 HG23 0.09 -0.02 0.01 -0.04 0.95 1.00 2c34A35 VAL 76 H -0.02 0.51 0.36 -0.55 8.24 8.54 2c34A35 VAL 76 HA 0.03 0.10 0.82 -0.75 4.13 4.34 2c34A35 VAL 76 HB -0.02 0.02 0.15 -0.04 2.12 2.23 2c34A35 VAL 76 HG13 0.04 -0.01 -0.26 -0.04 0.97 0.70 2c34A35 VAL 76 HG23 0.03 0.05 -0.16 -0.04 0.95 0.83 2c34A35 LEU 77 H 0.02 0.36 -0.21 -0.55 8.37 7.99 2c34A35 LEU 77 HA -0.01 0.27 0.69 -0.75 4.35 4.54 2c34A35 LEU 77 HB2 0.01 0.14 0.26 -0.04 1.64 2.01 2c34A35 LEU 77 HB3 0.00 -0.05 -0.06 -0.04 1.64 1.48 2c34A35 LEU 77 HG 0.01 0.02 -0.24 -0.04 1.64 1.39 2c34A35 LEU 77 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 2c34A35 LEU 77 HD23 -0.01 0.02 -0.22 -0.04 0.89 0.63 2c34A35 VAL 78 H -0.01 0.52 0.05 -0.55 8.24 8.25 2c34A35 VAL 78 HA 0.00 0.05 0.52 -0.75 4.13 3.96 2c34A35 VAL 78 HB -0.02 0.04 -0.00 -0.04 2.12 2.10 2c34A35 VAL 78 HG13 -0.00 -0.03 -0.18 -0.04 0.97 0.71 2c34A35 VAL 78 HG23 -0.01 0.06 -0.02 -0.04 0.95 0.94 2c34A35 LYS 79 H 0.00 0.35 -0.25 -0.55 8.42 7.97 2c34A35 LYS 79 HA -0.01 0.21 0.48 -0.75 4.32 4.24 2c34A35 LYS 79 HB2 0.00 0.15 0.16 -0.04 1.87 2.14 2c34A35 LYS 79 HB3 -0.00 -0.01 0.00 -0.04 1.79 1.74 2c34A35 LYS 79 HG2 -0.01 0.26 -0.19 -0.04 1.46 1.49 2c34A35 LYS 79 HG3 -0.00 -0.08 -0.36 -0.04 1.46 0.98 2c34A35 LYS 79 HD2 -0.00 -0.00 0.02 -0.04 1.69 1.67 2c34A35 LYS 79 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 2c34A35 LYS 79 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 2c34A35 LYS 79 HE3 0.00 -0.01 0.05 -0.04 2.99 2.99 2c34A35 PRO 80 HA -0.02 -0.04 0.42 -0.51 4.44 4.30 2c34A35 PRO 80 HB2 -0.22 0.14 0.18 -0.04 2.28 2.35 2c34A35 PRO 80 HB3 -0.30 0.03 0.09 -0.04 2.02 1.80 2c34A35 PRO 80 HG2 -0.06 -0.29 0.17 -0.04 2.03 1.81 2c34A35 PRO 80 HG3 -0.09 0.15 0.06 -0.04 2.03 2.11 2c34A35 PRO 80 HD2 -0.03 0.08 -0.05 -0.04 3.68 3.64 2c34A35 PRO 80 HD3 -0.04 0.21 -0.19 -0.04 3.65 3.59 2c34A35 ARG 81 H 0.06 0.33 0.57 -0.55 8.46 8.87 2c34A35 ARG 81 HA 0.02 0.03 0.57 -0.75 4.34 4.21 2c34A35 ARG 81 HB2 0.06 0.17 0.15 -0.04 1.90 2.25 2c34A35 ARG 81 HB3 0.05 0.03 0.09 -0.04 1.80 1.93 2c34A35 ARG 81 HG2 0.02 -0.03 0.08 -0.04 1.67 1.70 2c34A35 ARG 81 HG3 0.02 -0.05 0.05 -0.04 1.67 1.65 2c34A35 ARG 81 HD2 0.02 -0.17 -0.28 -0.04 3.22 2.74 2c34A35 ARG 81 HD3 0.02 0.09 0.05 -0.04 3.22 3.33 2c34A35 LYS 82 H 0.20 0.12 0.10 -0.55 8.42 8.28 2c34A35 LYS 82 HA 0.08 0.21 0.87 -0.75 4.32 4.73 2c34A35 LYS 82 HB2 0.39 -0.05 -0.02 -0.04 1.87 2.16 2c34A35 LYS 82 HB3 0.14 -0.02 0.13 -0.04 1.79 2.01 2c34A35 LYS 82 HG2 0.07 0.05 -0.08 -0.04 1.46 1.47 2c34A35 LYS 82 HG3 0.10 0.11 0.00 -0.04 1.46 1.63 2c34A35 LYS 82 HD2 0.02 -0.07 -0.04 -0.04 1.69 1.56 2c34A35 LYS 82 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 2c34A35 LYS 82 HE2 0.03 0.04 -0.31 -0.04 2.99 2.71 2c34A35 LYS 82 HE3 0.01 -0.05 -0.08 -0.04 2.99 2.83 2c34A35 ARG 83 H 0.11 0.16 0.13 -0.55 8.46 8.31 2c34A35 ARG 83 HA -0.05 0.17 0.82 -0.75 4.34 4.53 2c34A35 ARG 83 HB2 0.05 -0.01 0.04 -0.04 1.90 1.93 2c34A35 ARG 83 HB3 0.02 0.01 -0.03 -0.04 1.80 1.76 2c34A35 ARG 83 HG2 -0.01 0.05 -0.19 -0.04 1.67 1.47 2c34A35 ARG 83 HG3 0.02 -0.05 -0.19 -0.04 1.67 1.41 2c34A35 ARG 83 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.17 2c34A35 ARG 83 HD3 0.02 0.01 -0.05 -0.04 3.22 3.16 2c34A35 GLY 84 H 0.06 0.45 0.16 -0.55 8.43 8.55 2c34A35 GLY 84 HA2 0.17 0.11 0.94 -0.51 4.01 4.72 2c34A35 GLY 84 HA3 0.11 0.03 0.32 -0.51 4.01 3.96 2c34A35 HIS 85 H 0.20 0.20 0.07 -0.55 8.41 8.34 2c34A35 HIS 85 HA 0.17 0.14 1.00 -0.75 4.63 5.19 2c34A35 HIS 85 HB2 0.07 0.01 -0.01 -0.04 3.26 3.29 2c34A35 HIS 85 HB3 0.03 -0.01 0.13 -0.04 3.20 3.31 2c34A35 HIS 85 HD2 0.13 0.01 -0.04 -0.04 6.97 7.02 2c34A35 HIS 85 HE1 0.18 -0.03 -0.15 -0.04 7.75 7.71 2c34A35 HIS 86 H -0.04 0.39 0.23 -0.55 8.41 8.45 2c34A35 HIS 86 HA -0.14 0.13 0.84 -0.75 4.63 4.71 2c34A35 HIS 86 HB2 -0.09 0.19 0.04 -0.04 3.26 3.36 2c34A35 HIS 86 HB3 -0.08 -0.10 -0.00 -0.04 3.20 2.97 2c34A35 HIS 86 HD2 -0.02 -0.09 -0.26 -0.04 6.97 6.56 2c34A35 HIS 86 HE1 0.02 -0.05 -1.05 -0.04 7.75 6.62 2c34A35 THR 87 H -0.09 0.20 0.13 -0.55 8.28 7.98 2c34A35 THR 87 HA -0.28 0.22 0.62 -0.75 4.39 4.19 2c34A35 THR 87 HB -0.33 -0.03 -0.15 -0.04 4.32 3.77 2c34A35 THR 87 HG23 -0.99 0.00 -0.48 -0.04 1.22 -0.29 2c34A35 LEU 88 H -0.24 0.65 -0.08 -0.55 8.37 8.15 2c34A35 LEU 88 HA -0.04 0.12 0.79 -0.75 4.35 4.47 2c34A35 LEU 88 HB2 -0.04 0.01 0.00 -0.04 1.64 1.56 2c34A35 LEU 88 HB3 -0.11 0.01 0.25 -0.04 1.64 1.75 2c34A35 LEU 88 HG 0.05 -0.00 -0.26 -0.04 1.64 1.38 2c34A35 LEU 88 HD13 0.05 -0.00 -0.14 -0.04 0.93 0.79 2c34A35 LEU 88 HD23 0.05 0.01 -0.06 -0.04 0.89 0.85 2c34A35 GLU 89 H -0.04 0.28 -0.00 -0.55 8.60 8.29 2c34A35 GLU 89 HA -0.06 0.01 0.45 -0.75 4.29 3.95 2c34A35 GLU 89 HB2 -0.01 0.05 0.17 -0.04 2.09 2.26 2c34A35 GLU 89 HB3 -0.02 -0.04 0.01 -0.04 1.99 1.90 2c34A35 GLU 89 HG2 -0.07 0.00 -0.09 -0.04 2.34 2.14 2c34A35 GLU 89 HG3 -0.10 0.02 -0.13 -0.04 2.34 2.10 2c34A35 LEU 90 H 0.09 0.38 0.18 -0.55 8.37 8.48 2c34A35 LEU 90 HA 0.22 0.24 1.02 -0.75 4.35 5.08 2c34A35 LEU 90 HB2 0.40 0.35 0.21 -0.04 1.64 2.55 2c34A35 LEU 90 HB3 0.46 -0.01 -0.14 -0.04 1.64 1.92 2c34A35 LEU 90 HG 0.15 -0.08 -0.34 -0.04 1.64 1.32 2c34A35 LEU 90 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.88 2c34A35 LEU 90 HD23 0.18 0.01 -0.44 -0.04 0.89 0.60 2c34A35 VAL 91 H 0.20 0.70 0.23 -0.55 8.24 8.82 2c34A35 VAL 91 HA 0.02 0.21 0.82 -0.75 4.13 4.43 2c34A35 VAL 91 HB 0.03 -0.06 -0.20 -0.04 2.12 1.85 2c34A35 VAL 91 HG13 -0.00 -0.04 -0.23 -0.04 0.97 0.66 2c34A35 VAL 91 HG23 -0.06 0.09 -0.09 -0.04 0.95 0.84 2c34A35 TYR 92 H -0.42 0.52 0.01 -0.55 8.29 7.85 2c34A35 TYR 92 HA -0.86 0.51 0.88 -0.75 4.56 4.34 2c34A35 TYR 92 HB2 -1.44 -0.00 0.02 -0.04 3.06 1.59 2c34A35 TYR 92 HB3 -0.63 -0.17 0.30 -0.04 2.98 2.43 2c34A35 TYR 92 HD2 -0.92 0.05 -0.25 -0.04 7.15 5.99 2c34A35 TYR 92 HE2 -0.10 -0.01 -0.23 -0.04 6.85 6.47 2c34A35 THR 93 H -0.12 0.45 0.07 -0.55 8.28 8.14 2c34A35 THR 93 HA 0.06 0.15 0.75 -0.75 4.39 4.60 2c34A35 THR 93 HB -0.02 -0.05 -0.10 -0.04 4.32 4.11 2c34A35 THR 93 HG23 0.00 0.03 -0.20 -0.04 1.22 1.01 2c34A35 ARG 94 H -0.06 0.44 -0.01 -0.55 8.46 8.28 2c34A35 ARG 94 HA -0.17 0.30 0.93 -0.75 4.34 4.65 2c34A35 ARG 94 HB2 -0.15 -0.21 0.37 -0.04 1.90 1.86 2c34A35 ARG 94 HB3 -0.19 -0.01 0.10 -0.04 1.80 1.66 2c34A35 ARG 94 HG2 -1.24 0.06 -0.18 -0.04 1.67 0.27 2c34A35 ARG 94 HG3 -0.53 0.00 -0.04 -0.04 1.67 1.05 2c34A35 ARG 94 HD2 -0.64 0.02 -0.05 -0.04 3.22 2.51 2c34A35 ARG 94 HD3 -0.24 -0.02 0.01 -0.04 3.22 2.93 2c34A35 PRO 95 HA -0.07 0.06 0.07 -0.51 4.44 3.99 2c34A35 PRO 95 HB2 -0.34 0.07 -0.08 -0.04 2.28 1.89 2c34A35 PRO 95 HB3 -0.16 0.05 -0.03 -0.04 2.02 1.84 2c34A35 PRO 95 HG2 0.03 0.10 -0.06 -0.04 2.03 2.06 2c34A35 PRO 95 HG3 0.01 -0.08 -0.10 -0.04 2.03 1.83 2c34A35 PRO 95 HD2 0.09 0.29 0.13 -0.04 3.68 4.15 2c34A35 PRO 95 HD3 -0.00 0.23 -0.20 -0.04 3.65 3.64 2c34A35 PHE 96 H 0.23 0.06 -0.48 -0.55 8.34 7.60 2c34A35 PHE 96 HA -0.05 0.13 0.50 -0.75 4.62 4.44 2c34A35 PHE 96 HB2 -0.10 -0.03 0.00 -0.04 3.15 2.98 2c34A35 PHE 96 HB3 -0.07 0.01 0.00 -0.04 3.06 2.97 2c34A35 PHE 96 HD2 -0.07 -0.00 0.01 -0.04 7.28 7.18 2c34A35 PHE 96 HE2 -0.04 0.01 -0.02 -0.04 7.38 7.29 2c34A35 PHE 96 HZ -0.04 -0.02 -0.03 -0.04 7.32 7.18 2c34A35 GLU 97 H 0.03 0.04 -0.26 -0.55 8.60 7.86 2c34A35 GLU 97 HA 0.00 0.20 0.92 -0.75 4.29 4.66 2c34A35 GLU 97 HB2 -0.08 -0.14 0.21 -0.04 2.09 2.04 2c34A35 GLU 97 HB3 -0.04 0.00 0.02 -0.04 1.99 1.94 2c34A35 GLU 97 HG2 -0.03 -0.09 -0.15 -0.04 2.34 2.03 2c34A35 GLU 97 HG3 -0.08 -0.00 -0.03 -0.04 2.34 2.18 2c34A35 GLY 98 H -0.06 0.09 0.28 -0.55 8.43 8.19 2c34A35 GLY 98 HA2 -0.02 0.10 0.41 -0.51 4.01 3.99 2c34A35 GLY 98 HA3 -0.03 0.09 0.31 -0.51 4.01 3.88 2c34A35 ILE 99 H -0.02 0.19 0.15 -0.55 8.25 8.02 2c34A35 ILE 99 HA 0.00 0.04 0.79 -0.75 4.18 4.26 2c34A35 ILE 99 HB -0.02 0.05 0.02 -0.04 1.89 1.90 2c34A35 ILE 99 HG12 -0.02 -0.03 -0.08 -0.04 1.49 1.32 2c34A35 ILE 99 HG13 -0.02 -0.01 0.03 -0.04 1.21 1.17 2c34A35 ILE 99 HG23 -0.01 0.02 -0.02 -0.04 0.93 0.88 2c34A35 ILE 99 HD13 -0.04 -0.02 0.02 -0.04 0.88 0.80 2c34A35 LYS 100 H 0.03 0.20 0.20 -0.55 8.42 8.29 2c34A35 LYS 100 HA 0.01 0.23 0.80 -0.75 4.32 4.61 2c34A35 LYS 100 HB2 0.05 -0.14 -0.04 -0.04 1.87 1.70 2c34A35 LYS 100 HB3 0.03 0.08 0.07 -0.04 1.79 1.92 2c34A35 LYS 100 HG2 0.03 0.02 -0.61 -0.04 1.46 0.86 2c34A35 LYS 100 HG3 0.15 0.00 -0.03 -0.04 1.46 1.54 2c34A35 LYS 100 HD2 0.10 0.02 -0.07 -0.04 1.69 1.70 2c34A35 LYS 100 HD3 0.09 -0.02 -0.07 -0.04 1.68 1.65 2c34A35 LYS 100 HE2 0.01 0.02 -0.10 -0.04 2.99 2.88 2c34A35 LYS 100 HE3 -0.02 0.01 -0.14 -0.04 2.99 2.80 2c34A35 PRO 101 HA 0.01 0.15 0.53 -0.51 4.44 4.61 2c34A35 PRO 101 HB2 0.01 0.07 0.00 -0.04 2.28 2.32 2c34A35 PRO 101 HB3 0.01 0.04 0.10 -0.04 2.02 2.12 2c34A35 PRO 101 HG2 0.01 0.05 0.08 -0.04 2.03 2.12 2c34A35 PRO 101 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 2c34A35 PRO 101 HD2 0.02 0.09 0.23 -0.04 3.68 3.98 2c34A35 PRO 101 HD3 0.01 0.19 0.21 -0.04 3.65 4.01 2c34A35 GLU 102 H 0.01 0.11 -0.07 -0.55 8.60 8.11 2c34A35 GLU 102 HA -0.00 0.13 0.48 -0.75 4.29 4.15 2c34A35 GLU 102 HB2 0.00 0.04 0.16 -0.04 2.09 2.24 2c34A35 GLU 102 HB3 0.01 -0.01 0.08 -0.04 1.99 2.04 2c34A35 GLU 102 HG2 0.03 -0.09 0.01 -0.04 2.34 2.25 2c34A35 GLU 102 HG3 0.03 0.04 -0.23 -0.04 2.34 2.15 2c34A35 ASN 103 H -0.01 0.05 -1.09 -0.55 8.53 6.93 2c34A35 ASN 103 HA -0.18 0.10 0.70 -0.75 4.76 4.63 2c34A35 ASN 103 HB2 -0.03 0.16 0.08 -0.04 2.88 3.05 2c34A35 ASN 103 HB3 -0.11 0.12 0.10 -0.04 2.79 2.86 2c34A35 ASN 103 HD21 0.30 -0.04 0.14 -0.04 7.03 7.39 2c34A35 ASN 103 HD22 0.07 -0.01 0.19 -0.04 7.74 7.95 2c34A35 GLU 104 H -0.15 0.11 0.19 -0.55 8.60 8.21 2c34A35 GLU 104 HA 0.01 0.06 0.38 -0.75 4.29 3.99 2c34A35 GLU 104 HB2 -0.25 -0.02 0.15 -0.04 2.09 1.93 2c34A35 GLU 104 HB3 0.07 0.09 -0.03 -0.04 1.99 2.08 2c34A35 GLU 104 HG2 0.09 0.04 0.03 -0.04 2.34 2.46 2c34A35 GLU 104 HG3 0.08 -0.03 0.05 -0.04 2.34 2.40 2c34A35 ARG 105 H 0.20 0.17 0.18 -0.55 8.46 8.45 2c34A35 ARG 105 HA 0.19 0.21 0.94 -0.75 4.34 4.93 2c34A35 ARG 105 HB2 0.09 0.13 -0.07 -0.04 1.90 2.02 2c34A35 ARG 105 HB3 0.13 -0.04 0.05 -0.04 1.80 1.90 2c34A35 ARG 105 HG2 0.08 -0.02 0.03 -0.04 1.67 1.72 2c34A35 ARG 105 HG3 0.10 -0.22 0.14 -0.04 1.67 1.65 2c34A35 ARG 105 HD2 0.05 -0.06 -0.01 -0.04 3.22 3.16 2c34A35 ARG 105 HD3 0.08 0.08 0.04 -0.04 3.22 3.38 2c34A35 TYR 106 H 0.25 0.27 0.10 -0.55 8.29 8.37 2c34A35 TYR 106 HA -0.00 -0.16 0.20 -0.75 4.56 3.84 2c34A35 TYR 106 HB2 -0.11 0.24 0.08 -0.04 3.06 3.22 2c34A35 TYR 106 HB3 0.00 -0.02 -0.01 -0.04 2.98 2.92 2c34A35 TYR 106 HD2 -0.17 0.04 0.13 -0.04 7.15 7.10 2c34A35 TYR 106 HE2 -0.17 0.01 -0.02 -0.04 6.85 6.63 2c34A35 THR 107 H -0.19 0.05 -0.07 -0.55 8.28 7.53 2c34A35 THR 107 HA -0.20 0.39 0.82 -0.75 4.39 4.64 2c34A35 THR 107 HB -0.37 -0.00 0.11 -0.04 4.32 4.02 2c34A35 THR 107 HG23 -0.18 -0.01 -0.18 -0.04 1.22 0.81 2c34A35 LEU 108 H -0.34 0.57 0.13 -0.55 8.37 8.19 2c34A35 LEU 108 HA -0.42 -0.01 0.58 -0.75 4.35 3.75 2c34A35 LEU 108 HB2 -0.37 0.06 0.10 -0.04 1.64 1.38 2c34A35 LEU 108 HB3 -0.17 -0.07 0.23 -0.04 1.64 1.59 2c34A35 LEU 108 HG -0.13 -0.05 -0.15 -0.04 1.64 1.28 2c34A35 LEU 108 HD13 -0.15 0.06 -0.01 -0.04 0.93 0.79 2c34A35 LEU 108 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.78 2c34A35 HIS 109 H -0.27 0.23 0.32 -0.55 8.41 8.14 2c34A35 HIS 109 HA -0.20 -0.08 0.63 -0.75 4.63 4.22 2c34A35 HIS 109 HB2 -0.32 0.04 -0.05 -0.04 3.26 2.90 2c34A35 HIS 109 HB3 -0.03 -0.01 0.05 -0.04 3.20 3.18 2c34A35 HIS 109 HD2 -1.21 0.16 -0.03 -0.04 6.97 5.86 2c34A35 HIS 109 HE1 0.23 -0.00 -0.09 -0.04 7.75 7.84 2c34A35 LEU 110 H -0.10 0.52 0.29 -0.55 8.37 8.53 2c34A35 LEU 110 HA -0.02 0.44 0.78 -0.75 4.35 4.80 2c34A35 LEU 110 HB2 -0.06 -0.13 -0.03 -0.04 1.64 1.38 2c34A35 LEU 110 HB3 -0.06 -0.06 -0.18 -0.04 1.64 1.30 2c34A35 LEU 110 HG -0.09 0.04 -0.62 -0.04 1.64 0.93 2c34A35 LEU 110 HD13 -0.05 -0.04 -0.10 -0.04 0.93 0.70 2c34A35 LEU 110 HD23 -0.04 0.06 -0.05 -0.04 0.89 0.82 2c34A35 ASN 111 H 0.03 0.62 0.41 -0.55 8.53 9.04 2c34A35 ASN 111 HA 0.06 0.04 0.79 -0.75 4.76 4.90 2c34A35 ASN 111 HB2 0.13 0.00 0.06 -0.04 2.88 3.03 2c34A35 ASN 111 HB3 0.05 -0.12 0.22 -0.04 2.79 2.89 2c34A35 ASN 111 HD21 0.02 -0.11 -0.03 -0.04 7.03 6.87 2c34A35 ASN 111 HD22 0.05 -0.01 -0.12 -0.04 7.74 7.62 2c34A35 VAL 112 H -0.02 0.25 0.20 -0.55 8.24 8.12 2c34A35 VAL 112 HA -0.11 0.03 0.14 -0.75 4.13 3.43 2c34A35 VAL 112 HB -0.22 -0.35 0.14 -0.04 2.12 1.65 2c34A35 VAL 112 HG13 -0.16 0.14 -0.20 -0.04 0.97 0.71 2c34A35 VAL 112 HG23 -0.62 0.06 -0.01 -0.04 0.95 0.34 2c34A35 LYS 113 H -0.13 0.52 0.27 -0.55 8.42 8.53 2c34A35 LYS 113 HA -0.03 0.14 0.43 -0.75 4.32 4.11 2c34A35 LYS 113 HB2 -0.20 0.04 0.23 -0.04 1.87 1.91 2c34A35 LYS 113 HB3 -0.07 -0.03 0.13 -0.04 1.79 1.78 2c34A35 LYS 113 HG2 -0.10 0.14 0.23 -0.04 1.46 1.68 2c34A35 LYS 113 HG3 -0.11 -0.05 0.11 -0.04 1.46 1.36 2c34A35 LYS 113 HD2 -0.02 0.05 -0.03 -0.04 1.69 1.64 2c34A35 LYS 113 HD3 -0.02 -0.04 0.04 -0.04 1.68 1.62 2c34A35 LYS 113 HE2 -0.03 -0.02 0.04 -0.04 2.99 2.94 2c34A35 LYS 113 HE3 -0.02 -0.01 0.06 -0.04 2.99 2.97