============================================================================= 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 -11.736 -8.866 5.851 -99.200 -91.000 TRP 16 1.040 7.128 -5.370 14.866 -99.200 -91.000 TRP6 16 1.020 6.901 -3.051 15.249 -99.200 -91.000 HIS 20 0.900 19.111 -7.714 1.176 -99.200 -91.000 HIS 28 0.900 -1.249 -9.253 -5.074 -99.200 -91.000 TYR 37 0.840 -13.595 0.048 8.643 -99.200 -91.000 TRP 39 1.040 -6.440 -4.467 5.012 -99.200 -91.000 TRP6 39 1.020 -4.948 -3.837 6.722 -99.200 -91.000 PHE 44 1.000 1.469 8.498 3.283 -99.200 -91.000 TYR 61 0.840 -8.616 -0.800 -2.606 -99.200 -91.000 TYR 77 0.840 -7.900 -4.358 0.326 -99.200 -91.000 HIS 88 0.900 17.295 2.731 11.582 -99.200 -91.000 HIS 89 0.900 14.258 3.238 4.225 -99.200 -91.000 TYR 95 0.840 -10.516 -3.400 6.515 -99.200 -91.000 PHE 99 1.000 -15.239 7.169 -0.457 -99.200 -91.000 TYR 109 0.840 0.438 -6.594 6.443 -99.200 -91.000 HIS 112 0.900 8.378 -0.839 11.922 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c34A16 GLY -2 HA2 0.03 -0.10 0.16 -0.51 4.01 3.59 2c34A16 GLY -2 HA3 0.02 -0.09 0.10 -0.51 4.01 3.53 2c34A16 SER -1 H 0.05 0.04 0.05 -0.55 8.46 8.05 2c34A16 SER -1 HA 0.05 0.21 0.85 -0.75 4.49 4.84 2c34A16 SER -1 HB2 0.03 0.00 -0.02 -0.04 3.95 3.92 2c34A16 SER -1 HB3 0.03 -0.07 0.11 -0.04 3.93 3.96 2c34A16 HIS 0 H 0.08 0.03 0.06 -0.55 8.41 8.04 2c34A16 HIS 0 HA 0.00 0.04 0.34 -0.75 4.63 4.26 2c34A16 HIS 0 HB2 0.04 -0.05 -0.25 -0.04 3.26 2.96 2c34A16 HIS 0 HB3 0.04 0.09 0.07 -0.04 3.20 3.35 2c34A16 HIS 0 HD2 -0.01 0.01 -0.10 -0.04 6.97 6.83 2c34A16 HIS 0 HE1 0.04 -0.09 -0.07 -0.04 7.75 7.58 2c34A16 MET 1 H 0.24 0.34 0.38 -0.55 8.47 8.88 2c34A16 MET 1 HA 0.08 0.01 0.34 -0.75 4.52 4.21 2c34A16 MET 1 HB2 -0.03 0.23 -0.17 -0.04 2.15 2.14 2c34A16 MET 1 HB3 -0.00 -0.30 0.19 -0.04 2.03 1.88 2c34A16 MET 1 HG2 0.04 0.03 0.00 -0.04 2.63 2.66 2c34A16 MET 1 HG3 0.04 0.04 -0.47 -0.04 2.56 2.12 2c34A16 MET 1 HE3 0.01 -0.03 0.02 -0.04 2.10 2.06 2c34A16 ILE 2 H -0.01 -0.05 0.20 -0.55 8.25 7.84 2c34A16 ILE 2 HA -0.10 0.27 0.89 -0.75 4.18 4.49 2c34A16 ILE 2 HB 0.01 -0.06 0.06 -0.04 1.89 1.86 2c34A16 ILE 2 HG12 0.06 0.09 -0.12 -0.04 1.49 1.47 2c34A16 ILE 2 HG13 0.06 -0.10 -0.18 -0.04 1.21 0.94 2c34A16 ILE 2 HG23 -0.00 0.00 -0.02 -0.04 0.93 0.87 2c34A16 ILE 2 HD13 0.06 0.00 -0.03 -0.04 0.88 0.87 2c34A16 ALA 3 H -0.02 -0.14 0.16 -0.55 8.40 7.86 2c34A16 ALA 3 HA -0.01 0.13 0.43 -0.75 4.34 4.13 2c34A16 ALA 3 HB3 -0.01 0.01 0.12 -0.04 1.41 1.49 2c34A16 PRO 4 HA -0.02 0.20 0.37 -0.51 4.44 4.48 2c34A16 PRO 4 HB2 -0.00 -0.00 -0.02 -0.04 2.28 2.21 2c34A16 PRO 4 HB3 -0.00 0.04 0.13 -0.04 2.02 2.14 2c34A16 PRO 4 HG2 -0.00 0.01 0.07 -0.04 2.03 2.07 2c34A16 PRO 4 HG3 -0.01 0.08 0.10 -0.04 2.03 2.17 2c34A16 PRO 4 HD2 -0.01 0.06 0.17 -0.04 3.68 3.86 2c34A16 PRO 4 HD3 -0.01 0.13 0.25 -0.04 3.65 3.98 2c34A16 LEU 5 H -0.02 -0.06 -0.87 -0.55 8.37 6.87 2c34A16 LEU 5 HA -0.01 0.03 0.29 -0.75 4.35 3.91 2c34A16 LEU 5 HB2 -0.01 0.02 -0.07 -0.04 1.64 1.55 2c34A16 LEU 5 HB3 -0.00 -0.00 -0.02 -0.04 1.64 1.57 2c34A16 LEU 5 HG -0.01 -0.08 -0.02 -0.04 1.64 1.49 2c34A16 LEU 5 HD13 -0.00 -0.00 -0.02 -0.04 0.93 0.87 2c34A16 LEU 5 HD23 -0.00 0.01 -0.03 -0.04 0.89 0.82 2c34A16 SER 6 H -0.03 0.28 -0.39 -0.55 8.46 7.77 2c34A16 SER 6 HA -0.02 0.01 0.66 -0.75 4.49 4.39 2c34A16 SER 6 HB2 -0.04 -0.08 -0.02 -0.04 3.95 3.77 2c34A16 SER 6 HB3 -0.08 0.16 -0.01 -0.04 3.93 3.97 2c34A16 VAL 7 H -0.01 0.05 0.15 -0.55 8.24 7.88 2c34A16 VAL 7 HA 0.00 0.03 0.43 -0.75 4.13 3.84 2c34A16 VAL 7 HB 0.01 -0.09 0.08 -0.04 2.12 2.08 2c34A16 VAL 7 HG13 0.00 0.01 0.09 -0.04 0.97 1.03 2c34A16 VAL 7 HG23 -0.01 0.01 0.06 -0.04 0.95 0.98 2c34A16 LYS 8 H 0.02 0.07 0.22 -0.55 8.42 8.17 2c34A16 LYS 8 HA 0.04 0.27 0.83 -0.75 4.32 4.70 2c34A16 LYS 8 HB2 0.06 -0.04 0.13 -0.04 1.87 1.98 2c34A16 LYS 8 HB3 0.02 0.13 0.03 -0.04 1.79 1.92 2c34A16 LYS 8 HG2 0.04 -0.06 -0.15 -0.04 1.46 1.25 2c34A16 LYS 8 HG3 0.03 -0.02 -0.01 -0.04 1.46 1.43 2c34A16 LYS 8 HD2 0.01 0.11 0.06 -0.04 1.69 1.82 2c34A16 LYS 8 HD3 0.01 -0.10 0.17 -0.04 1.68 1.72 2c34A16 LYS 8 HE2 0.02 -0.06 0.02 -0.04 2.99 2.93 2c34A16 LYS 8 HE3 0.02 -0.02 0.01 -0.04 2.99 2.97 2c34A16 ASP 9 H 0.03 -0.07 -0.01 -0.55 8.40 7.80 2c34A16 ASP 9 HA 0.04 -0.07 0.34 -0.75 4.63 4.18 2c34A16 ASP 9 HB2 0.02 -0.04 0.10 -0.04 2.71 2.75 2c34A16 ASP 9 HB3 0.03 0.04 0.03 -0.04 2.70 2.76 2c34A16 ASN 10 H 0.02 -0.01 0.07 -0.55 8.53 8.07 2c34A16 ASN 10 HA -0.12 0.27 0.93 -0.75 4.76 5.09 2c34A16 ASN 10 HB2 0.01 -0.35 -0.23 -0.04 2.88 2.27 2c34A16 ASN 10 HB3 0.17 0.60 -0.02 -0.04 2.79 3.50 2c34A16 ASN 10 HD21 0.10 -0.12 -0.02 -0.04 7.03 6.94 2c34A16 ASN 10 HD22 0.11 0.07 0.05 -0.04 7.74 7.93 2c34A16 ASP 11 H -0.06 0.12 0.10 -0.55 8.40 8.02 2c34A16 ASP 11 HA -0.50 0.15 0.47 -0.75 4.63 4.00 2c34A16 ASP 11 HB2 0.28 0.01 0.21 -0.04 2.71 3.17 2c34A16 ASP 11 HB3 -0.89 0.04 0.11 -0.04 2.70 1.91 2c34A16 LYS 12 H -0.51 0.35 0.20 -0.55 8.42 7.91 2c34A16 LYS 12 HA -0.14 0.12 0.84 -0.75 4.32 4.39 2c34A16 LYS 12 HB2 -0.33 -0.04 0.20 -0.04 1.87 1.65 2c34A16 LYS 12 HB3 -0.14 -0.00 0.12 -0.04 1.79 1.73 2c34A16 LYS 12 HG2 -0.10 -0.03 -0.03 -0.04 1.46 1.26 2c34A16 LYS 12 HG3 -0.27 0.18 -0.06 -0.04 1.46 1.26 2c34A16 LYS 12 HD2 -0.06 -0.01 -0.04 -0.04 1.69 1.54 2c34A16 LYS 12 HD3 -0.11 -0.01 -0.02 -0.04 1.68 1.51 2c34A16 LYS 12 HE2 -0.05 -0.00 -0.05 -0.04 2.99 2.84 2c34A16 LYS 12 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 2c34A16 TRP 13 H 0.07 0.28 0.02 -0.55 7.97 7.80 2c34A16 TRP 13 HA 0.04 0.00 0.61 -0.75 4.62 4.51 2c34A16 TRP 13 HB2 -0.06 0.01 0.21 -0.04 3.23 3.35 2c34A16 TRP 13 HB3 -0.11 -0.00 0.06 -0.04 3.23 3.13 2c34A16 TRP 13 HD1 -0.05 0.06 0.11 -0.04 7.22 7.29 2c34A16 TRP 13 HE1 -0.04 0.01 0.06 -0.04 10.20 10.18 2c34A16 TRP 13 HE3 -0.69 0.02 -0.03 -0.04 7.59 6.85 2c34A16 TRP 13 HZ2 -0.03 -0.01 0.03 -0.04 7.44 7.39 2c34A16 TRP 13 HZ3 -0.60 -0.00 -0.04 -0.04 7.13 6.46 2c34A16 TRP 13 HH2 -0.04 0.00 -0.01 -0.04 7.19 7.10 2c34A16 VAL 14 H 0.11 0.45 0.20 -0.55 8.24 8.45 2c34A16 VAL 14 HA 0.07 0.11 0.69 -0.75 4.13 4.25 2c34A16 VAL 14 HB 0.01 -0.17 0.20 -0.04 2.12 2.13 2c34A16 VAL 14 HG13 0.04 -0.03 -0.29 -0.04 0.97 0.64 2c34A16 VAL 14 HG23 -0.01 0.07 -0.05 -0.04 0.95 0.91 2c34A16 ASP 15 H -0.00 0.15 0.16 -0.55 8.40 8.16 2c34A16 ASP 15 HA -0.02 -0.12 0.89 -0.75 4.63 4.62 2c34A16 ASP 15 HB2 -0.08 0.23 0.17 -0.04 2.71 2.99 2c34A16 ASP 15 HB3 -0.02 -0.03 0.03 -0.04 2.70 2.64 2c34A16 THR 16 H -0.15 0.42 -0.09 -0.55 8.28 7.92 2c34A16 THR 16 HA -0.22 0.09 0.37 -0.75 4.39 3.88 2c34A16 THR 16 HB -0.06 0.19 -0.36 -0.04 4.32 4.05 2c34A16 THR 16 HG23 -0.06 0.06 -0.22 -0.04 1.22 0.96 2c34A16 HIS 17 H -0.03 0.18 0.14 -0.55 8.41 8.16 2c34A16 HIS 17 HA -0.04 0.10 0.98 -0.75 4.63 4.91 2c34A16 HIS 17 HB2 -0.02 0.05 0.05 -0.04 3.26 3.31 2c34A16 HIS 17 HB3 -0.02 -0.04 0.20 -0.04 3.20 3.30 2c34A16 HIS 17 HD2 -0.02 0.03 0.04 -0.04 6.97 6.97 2c34A16 HIS 17 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.67 2c34A16 VAL 18 H 0.10 0.14 0.15 -0.55 8.24 8.09 2c34A16 VAL 18 HA 0.01 0.18 0.57 -0.75 4.13 4.14 2c34A16 VAL 18 HB 0.01 0.01 0.03 -0.04 2.12 2.13 2c34A16 VAL 18 HG13 0.02 -0.02 0.04 -0.04 0.97 0.97 2c34A16 VAL 18 HG23 0.02 0.06 -0.12 -0.04 0.95 0.87 2c34A16 GLY 19 H 0.03 0.58 0.18 -0.55 8.43 8.68 2c34A16 GLY 19 HA2 0.02 0.06 0.28 -0.51 4.01 3.86 2c34A16 GLY 19 HA3 0.03 -0.09 0.05 -0.51 4.01 3.49 2c34A16 LYS 20 H 0.04 0.16 -0.78 -0.55 8.42 7.28 2c34A16 LYS 20 HA 0.03 0.04 0.33 -0.75 4.32 3.97 2c34A16 LYS 20 HB2 0.06 -0.03 -0.03 -0.04 1.87 1.83 2c34A16 LYS 20 HB3 0.02 0.03 0.16 -0.04 1.79 1.96 2c34A16 LYS 20 HG2 0.05 -0.03 0.02 -0.04 1.46 1.45 2c34A16 LYS 20 HG3 0.04 0.09 -0.10 -0.04 1.46 1.45 2c34A16 LYS 20 HD2 0.07 0.07 -0.04 -0.04 1.69 1.75 2c34A16 LYS 20 HD3 0.19 -0.13 -0.02 -0.04 1.68 1.67 2c34A16 LYS 20 HE2 0.08 0.05 -0.02 -0.04 2.99 3.05 2c34A16 LYS 20 HE3 0.17 0.00 -0.02 -0.04 2.99 3.11 2c34A16 THR 21 H 0.02 0.31 0.39 -0.55 8.28 8.44 2c34A16 THR 21 HA 0.01 0.02 0.04 -0.75 4.39 3.72 2c34A16 THR 21 HB 0.01 -0.05 0.16 -0.04 4.32 4.40 2c34A16 THR 21 HG23 0.01 -0.02 -0.18 -0.04 1.22 0.99 2c34A16 THR 22 H 0.01 0.42 0.29 -0.55 8.28 8.45 2c34A16 THR 22 HA 0.00 0.10 0.82 -0.75 4.39 4.57 2c34A16 THR 22 HB 0.01 -0.09 0.26 -0.04 4.32 4.46 2c34A16 THR 22 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.06 2c34A16 GLU 23 H -0.01 0.22 0.12 -0.55 8.60 8.38 2c34A16 GLU 23 HA 0.04 0.02 0.44 -0.75 4.29 4.04 2c34A16 GLU 23 HB2 -0.03 0.02 0.04 -0.04 2.09 2.08 2c34A16 GLU 23 HB3 -0.08 0.01 0.16 -0.04 1.99 2.04 2c34A16 GLU 23 HG2 -0.19 -0.01 -0.28 -0.04 2.34 1.83 2c34A16 GLU 23 HG3 0.08 -0.03 -0.10 -0.04 2.34 2.25 2c34A16 ILE 24 H 0.07 0.21 0.17 -0.55 8.25 8.15 2c34A16 ILE 24 HA -0.00 0.16 0.95 -0.75 4.18 4.54 2c34A16 ILE 24 HB -0.01 -0.08 0.28 -0.04 1.89 2.04 2c34A16 ILE 24 HG12 0.06 -0.00 -0.15 -0.04 1.49 1.36 2c34A16 ILE 24 HG13 0.03 0.24 -0.17 -0.04 1.21 1.27 2c34A16 ILE 24 HG23 -0.23 0.01 -0.13 -0.04 0.93 0.54 2c34A16 ILE 24 HD13 0.12 -0.03 -0.02 -0.04 0.88 0.91 2c34A16 HIS 25 H 0.06 0.19 0.04 -0.55 8.41 8.16 2c34A16 HIS 25 HA -0.07 0.37 0.92 -0.75 4.63 5.10 2c34A16 HIS 25 HB2 -0.05 -0.06 0.16 -0.04 3.26 3.27 2c34A16 HIS 25 HB3 -0.05 0.03 0.05 -0.04 3.20 3.18 2c34A16 HIS 25 HD2 -0.03 -0.14 -0.46 -0.04 6.97 6.29 2c34A16 HIS 25 HE1 -0.02 -0.00 -0.01 -0.04 7.75 7.67 2c34A16 LEU 26 H -0.06 0.71 0.35 -0.55 8.37 8.82 2c34A16 LEU 26 HA -0.22 0.05 0.74 -0.75 4.35 4.16 2c34A16 LEU 26 HB2 -0.17 -0.02 -0.08 -0.04 1.64 1.32 2c34A16 LEU 26 HB3 -0.69 -0.02 0.06 -0.04 1.64 0.95 2c34A16 LEU 26 HG -0.44 0.07 -0.18 -0.04 1.64 1.05 2c34A16 LEU 26 HD13 -1.15 -0.01 -0.11 -0.04 0.93 -0.38 2c34A16 LEU 26 HD23 -1.09 -0.00 -0.10 -0.04 0.89 -0.34 2c34A16 LYS 27 H -0.09 0.05 0.16 -0.55 8.42 7.99 2c34A16 LYS 27 HA 0.07 0.35 0.89 -0.75 4.32 4.88 2c34A16 LYS 27 HB2 0.10 -0.08 0.03 -0.04 1.87 1.88 2c34A16 LYS 27 HB3 0.07 0.11 0.06 -0.04 1.79 1.99 2c34A16 LYS 27 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 2c34A16 LYS 27 HG3 0.02 -0.15 0.04 -0.04 1.46 1.33 2c34A16 LYS 27 HD2 0.02 0.16 -0.01 -0.04 1.69 1.82 2c34A16 LYS 27 HD3 0.01 0.13 -0.25 -0.04 1.68 1.54 2c34A16 LYS 27 HE2 0.01 -0.09 -0.00 -0.04 2.99 2.86 2c34A16 LYS 27 HE3 0.01 -0.06 -0.04 -0.04 2.99 2.86 2c34A16 GLY 28 H 0.07 0.33 0.17 -0.55 8.43 8.45 2c34A16 GLY 28 HA2 0.20 0.07 0.74 -0.51 4.01 4.51 2c34A16 GLY 28 HA3 -0.32 -0.03 0.26 -0.51 4.01 3.40 2c34A16 ASN 29 H 0.30 0.19 0.11 -0.55 8.53 8.58 2c34A16 ASN 29 HA 0.04 0.28 0.46 -0.75 4.76 4.80 2c34A16 ASN 29 HB2 0.06 -0.16 0.10 -0.04 2.88 2.84 2c34A16 ASN 29 HB3 0.04 0.38 0.15 -0.04 2.79 3.32 2c34A16 ASN 29 HD21 0.06 0.05 -0.02 -0.04 7.03 7.08 2c34A16 ASN 29 HD22 0.08 0.02 -0.02 -0.04 7.74 7.78 2c34A16 PRO 30 HA 0.26 0.24 0.51 -0.51 4.44 4.94 2c34A16 PRO 30 HB2 0.04 0.06 0.05 -0.04 2.28 2.39 2c34A16 PRO 30 HB3 0.24 -0.04 0.05 -0.04 2.02 2.23 2c34A16 PRO 30 HG2 0.05 0.10 -0.02 -0.04 2.03 2.12 2c34A16 PRO 30 HG3 0.12 -0.05 0.09 -0.04 2.03 2.15 2c34A16 PRO 30 HD2 0.06 0.18 0.12 -0.04 3.68 4.00 2c34A16 PRO 30 HD3 0.07 0.09 -0.08 -0.04 3.65 3.69 2c34A16 THR 31 H 0.07 0.05 -0.34 -0.55 8.28 7.51 2c34A16 THR 31 HA -0.01 0.16 0.53 -0.75 4.39 4.32 2c34A16 THR 31 HB 0.01 0.02 -0.02 -0.04 4.32 4.29 2c34A16 THR 31 HG23 0.01 0.01 -0.01 -0.04 1.22 1.20 2c34A16 THR 32 H 0.08 0.06 -0.17 -0.55 8.28 7.70 2c34A16 THR 32 HA 0.05 0.05 0.33 -0.75 4.39 4.07 2c34A16 THR 32 HB 0.11 -0.00 0.05 -0.04 4.32 4.44 2c34A16 THR 32 HG23 0.18 -0.01 0.00 -0.04 1.22 1.34 2c34A16 GLY 33 H 0.06 0.17 -0.48 -0.55 8.43 7.64 2c34A16 GLY 33 HA2 -0.09 0.11 0.69 -0.51 4.01 4.21 2c34A16 GLY 33 HA3 -0.07 0.07 0.22 -0.51 4.01 3.71 2c34A16 TYR 34 H 0.07 0.07 -0.13 -0.55 8.29 7.75 2c34A16 TYR 34 HA -0.27 0.03 0.04 -0.75 4.56 3.61 2c34A16 TYR 34 HB2 -1.29 -0.01 -0.09 -0.04 3.06 1.63 2c34A16 TYR 34 HB3 -1.54 -0.03 -0.20 -0.04 2.98 1.17 2c34A16 TYR 34 HD2 -0.30 0.01 -0.21 -0.04 7.15 6.60 2c34A16 TYR 34 HE2 -0.09 -0.02 -0.01 -0.04 6.85 6.69 2c34A16 MET 35 H -0.26 0.36 0.24 -0.55 8.47 8.26 2c34A16 MET 35 HA 0.39 0.11 0.66 -0.75 4.52 4.93 2c34A16 MET 35 HB2 0.31 0.09 0.01 -0.04 2.15 2.52 2c34A16 MET 35 HB3 0.10 0.10 0.09 -0.04 2.03 2.28 2c34A16 MET 35 HG2 0.25 -0.08 -0.55 -0.04 2.63 2.21 2c34A16 MET 35 HG3 0.73 -0.04 -0.12 -0.04 2.56 3.09 2c34A16 MET 35 HE3 -0.02 0.03 -0.01 -0.04 2.10 2.07 2c34A16 TRP 36 H 0.21 0.15 0.01 -0.55 7.97 7.80 2c34A16 TRP 36 HA -0.01 0.32 0.95 -0.75 4.62 5.12 2c34A16 TRP 36 HB2 -2.05 -0.03 0.01 -0.04 3.23 1.12 2c34A16 TRP 36 HB3 -0.51 0.03 0.03 -0.04 3.23 2.74 2c34A16 TRP 36 HD1 -0.80 0.12 -0.09 -0.04 7.22 6.40 2c34A16 TRP 36 HE1 -0.52 0.04 -0.06 -0.04 10.20 9.62 2c34A16 TRP 36 HE3 -0.05 0.05 -0.23 -0.04 7.59 7.32 2c34A16 TRP 36 HZ2 -0.13 0.04 -0.10 -0.04 7.44 7.21 2c34A16 TRP 36 HZ3 0.09 -0.08 -0.88 -0.04 7.13 6.22 2c34A16 TRP 36 HH2 0.08 0.08 -0.76 -0.04 7.19 6.55 2c34A16 THR 37 H 0.23 0.45 0.09 -0.55 8.28 8.51 2c34A16 THR 37 HA 0.23 0.22 0.77 -0.75 4.39 4.86 2c34A16 THR 37 HB 0.27 0.00 -0.21 -0.04 4.32 4.34 2c34A16 THR 37 HG23 0.15 0.06 -0.14 -0.04 1.22 1.24 2c34A16 ARG 38 H 0.18 0.11 0.05 -0.55 8.46 8.25 2c34A16 ARG 38 HA 0.19 0.32 0.76 -0.75 4.34 4.86 2c34A16 ARG 38 HB2 0.08 -0.08 0.07 -0.04 1.90 1.92 2c34A16 ARG 38 HB3 0.36 0.08 -0.12 -0.04 1.80 2.07 2c34A16 ARG 38 HG2 0.11 0.08 0.08 -0.04 1.67 1.90 2c34A16 ARG 38 HG3 0.07 0.00 -0.10 -0.04 1.67 1.60 2c34A16 ARG 38 HD2 -0.07 -0.05 -0.06 -0.04 3.22 2.99 2c34A16 ARG 38 HD3 -0.11 -0.08 -0.07 -0.04 3.22 2.91 2c34A16 VAL 39 H 0.19 0.55 0.12 -0.55 8.24 8.55 2c34A16 VAL 39 HA 0.09 -0.01 0.43 -0.75 4.13 3.89 2c34A16 VAL 39 HB 0.09 0.01 0.01 -0.04 2.12 2.19 2c34A16 VAL 39 HG13 0.03 0.01 -0.12 -0.04 0.97 0.85 2c34A16 VAL 39 HG23 0.11 0.03 -0.40 -0.04 0.95 0.65 2c34A16 GLY 40 H -0.03 0.11 0.18 -0.55 8.43 8.15 2c34A16 GLY 40 HA2 -0.40 0.16 0.57 -0.51 4.01 3.83 2c34A16 GLY 40 HA3 -0.20 0.02 0.34 -0.51 4.01 3.65 2c34A16 PHE 41 H 0.05 0.11 -0.18 -0.55 8.34 7.76 2c34A16 PHE 41 HA 0.00 0.23 0.75 -0.75 4.62 4.85 2c34A16 PHE 41 HB2 0.03 -0.07 -0.16 -0.04 3.15 2.91 2c34A16 PHE 41 HB3 0.02 0.03 0.05 -0.04 3.06 3.11 2c34A16 PHE 41 HD2 0.01 -0.07 -0.16 -0.04 7.28 7.02 2c34A16 PHE 41 HE2 0.00 -0.09 0.02 -0.04 7.38 7.27 2c34A16 PHE 41 HZ -0.00 -0.16 0.01 -0.04 7.32 7.13 2c34A16 VAL 42 H 0.05 -0.14 0.08 -0.55 8.24 7.68 2c34A16 VAL 42 HA 0.08 0.03 0.35 -0.75 4.13 3.83 2c34A16 VAL 42 HB 0.02 0.01 0.02 -0.04 2.12 2.13 2c34A16 VAL 42 HG13 -0.04 -0.01 -0.05 -0.04 0.97 0.83 2c34A16 VAL 42 HG23 -0.02 0.02 -0.26 -0.04 0.95 0.65 2c34A16 GLY 43 H 0.02 0.11 0.13 -0.55 8.43 8.14 2c34A16 GLY 43 HA2 -0.11 0.12 0.53 -0.51 4.01 4.04 2c34A16 GLY 43 HA3 -0.10 -0.01 0.38 -0.51 4.01 3.77 2c34A16 LYS 44 H 0.03 0.34 -0.94 -0.55 8.42 7.30 2c34A16 LYS 44 HA 0.01 -0.01 0.35 -0.75 4.32 3.91 2c34A16 LYS 44 HB2 0.15 0.18 -0.02 -0.04 1.87 2.15 2c34A16 LYS 44 HB3 0.09 -0.14 0.13 -0.04 1.79 1.82 2c34A16 LYS 44 HG2 0.03 -0.06 -0.00 -0.04 1.46 1.38 2c34A16 LYS 44 HG3 0.05 0.08 -0.19 -0.04 1.46 1.35 2c34A16 LYS 44 HD2 0.27 0.02 0.16 -0.04 1.69 2.10 2c34A16 LYS 44 HD3 0.14 -0.04 0.08 -0.04 1.68 1.83 2c34A16 LYS 44 HE2 -0.06 0.03 0.09 -0.04 2.99 3.01 2c34A16 LYS 44 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.88 2c34A16 ASP 45 H 0.02 0.07 0.18 -0.55 8.40 8.13 2c34A16 ASP 45 HA 0.01 0.17 0.62 -0.75 4.63 4.68 2c34A16 ASP 45 HB2 0.01 -0.05 0.16 -0.04 2.71 2.79 2c34A16 ASP 45 HB3 0.01 0.00 0.05 -0.04 2.70 2.72 2c34A16 VAL 46 H 0.03 0.07 0.06 -0.55 8.24 7.85 2c34A16 VAL 46 HA -0.01 0.15 0.98 -0.75 4.13 4.50 2c34A16 VAL 46 HB 0.00 -0.03 0.07 -0.04 2.12 2.12 2c34A16 VAL 46 HG13 -0.06 0.01 -0.28 -0.04 0.97 0.59 2c34A16 VAL 46 HG23 -0.01 -0.00 -0.10 -0.04 0.95 0.80 2c34A16 LEU 47 H -0.09 0.12 0.17 -0.55 8.37 8.03 2c34A16 LEU 47 HA -0.42 0.17 0.69 -0.75 4.35 4.03 2c34A16 LEU 47 HB2 -0.20 -0.02 0.12 -0.04 1.64 1.50 2c34A16 LEU 47 HB3 -0.21 -0.05 0.03 -0.04 1.64 1.37 2c34A16 LEU 47 HG -0.01 0.05 0.07 -0.04 1.64 1.71 2c34A16 LEU 47 HD13 0.07 -0.05 0.02 -0.04 0.93 0.92 2c34A16 LEU 47 HD23 0.12 0.00 -0.25 -0.04 0.89 0.72 2c34A16 SER 48 H -0.21 0.08 0.16 -0.55 8.46 7.96 2c34A16 SER 48 HA -0.26 0.04 0.42 -0.75 4.49 3.93 2c34A16 SER 48 HB2 -0.09 0.07 0.30 -0.04 3.95 4.19 2c34A16 SER 48 HB3 -0.10 0.03 0.25 -0.04 3.93 4.06 2c34A16 ASP 49 H -0.10 0.07 -0.06 -0.55 8.40 7.77 2c34A16 ASP 49 HA -0.04 0.17 0.47 -0.75 4.63 4.47 2c34A16 ASP 49 HB2 -0.04 0.20 -0.31 -0.04 2.71 2.52 2c34A16 ASP 49 HB3 -0.01 -0.35 0.15 -0.04 2.70 2.45 2c34A16 GLU 50 H -0.04 -0.07 0.15 -0.55 8.60 8.09 2c34A16 GLU 50 HA -0.02 0.26 0.80 -0.75 4.29 4.58 2c34A16 GLU 50 HB2 -0.01 0.05 0.03 -0.04 2.09 2.12 2c34A16 GLU 50 HB3 -0.01 0.07 -0.17 -0.04 1.99 1.84 2c34A16 GLU 50 HG2 -0.02 -0.07 0.06 -0.04 2.34 2.27 2c34A16 GLU 50 HG3 -0.04 0.03 -0.14 -0.04 2.34 2.15 2c34A16 ILE 51 H -0.07 -0.07 0.15 -0.55 8.25 7.70 2c34A16 ILE 51 HA -0.19 0.14 0.47 -0.75 4.18 3.85 2c34A16 ILE 51 HB -0.18 -0.15 0.25 -0.04 1.89 1.76 2c34A16 ILE 51 HG12 -0.08 -0.10 0.13 -0.04 1.49 1.40 2c34A16 ILE 51 HG13 -0.10 0.09 0.08 -0.04 1.21 1.23 2c34A16 ILE 51 HG23 -0.78 0.02 -0.08 -0.04 0.93 0.06 2c34A16 ILE 51 HD13 -0.10 0.03 -0.03 -0.04 0.88 0.73 2c34A16 LEU 52 H -0.12 0.14 0.09 -0.55 8.37 7.92 2c34A16 LEU 52 HA 0.02 0.06 0.73 -0.75 4.35 4.41 2c34A16 LEU 52 HB2 -0.06 0.04 0.10 -0.04 1.64 1.67 2c34A16 LEU 52 HB3 -0.02 0.02 -0.21 -0.04 1.64 1.39 2c34A16 LEU 52 HG 0.04 -0.05 -0.18 -0.04 1.64 1.41 2c34A16 LEU 52 HD13 0.00 0.06 -0.26 -0.04 0.93 0.69 2c34A16 LEU 52 HD23 0.08 0.02 -0.26 -0.04 0.89 0.69 2c34A16 GLU 53 H 0.01 0.62 0.00 -0.55 8.60 8.68 2c34A16 GLU 53 HA -0.03 0.04 0.42 -0.75 4.29 3.97 2c34A16 GLU 53 HB2 0.01 0.41 0.29 -0.04 2.09 2.75 2c34A16 GLU 53 HB3 -0.00 -0.02 0.24 -0.04 1.99 2.17 2c34A16 GLU 53 HG2 -0.01 -0.03 -0.06 -0.04 2.34 2.19 2c34A16 GLU 53 HG3 0.00 0.06 0.03 -0.04 2.34 2.39 2c34A16 VAL 54 H -0.07 0.55 0.15 -0.55 8.24 8.32 2c34A16 VAL 54 HA -0.02 0.19 0.31 -0.75 4.13 3.85 2c34A16 VAL 54 HB -0.11 -0.17 0.22 -0.04 2.12 2.02 2c34A16 VAL 54 HG13 -0.02 0.01 -0.21 -0.04 0.97 0.71 2c34A16 VAL 54 HG23 -0.07 0.07 -0.07 -0.04 0.95 0.83 2c34A16 VAL 55 H -0.00 0.94 0.40 -0.55 8.24 9.03 2c34A16 VAL 55 HA -0.01 0.06 0.64 -0.75 4.13 4.07 2c34A16 VAL 55 HB 0.01 -0.04 0.26 -0.04 2.12 2.31 2c34A16 VAL 55 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 2c34A16 VAL 55 HG23 -0.00 0.07 0.01 -0.04 0.95 0.99 2c34A16 CYS 56 H 0.01 0.26 0.24 -0.55 8.50 8.47 2c34A16 CYS 56 HA 0.04 0.18 0.74 -0.75 4.58 4.78 2c34A16 CYS 56 HB2 0.04 -0.07 0.04 -0.04 2.97 2.94 2c34A16 CYS 56 HB3 0.05 -0.01 0.19 -0.04 2.97 3.16 2c34A16 LYS 57 H 0.03 0.52 0.12 -0.55 8.42 8.54 2c34A16 LYS 57 HA 0.05 0.22 0.92 -0.75 4.32 4.76 2c34A16 LYS 57 HB2 -0.00 -0.07 0.19 -0.04 1.87 1.95 2c34A16 LYS 57 HB3 0.02 0.03 0.05 -0.04 1.79 1.85 2c34A16 LYS 57 HG2 0.02 0.08 -0.23 -0.04 1.46 1.29 2c34A16 LYS 57 HG3 0.03 0.04 -0.34 -0.04 1.46 1.15 2c34A16 LYS 57 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 2c34A16 LYS 57 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 2c34A16 LYS 57 HE2 0.03 0.02 -0.08 -0.04 2.99 2.91 2c34A16 LYS 57 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 2c34A16 TYR 58 H 0.17 0.26 -0.04 -0.55 8.29 8.13 2c34A16 TYR 58 HA -0.01 -0.14 0.58 -0.75 4.56 4.23 2c34A16 TYR 58 HB2 0.09 0.05 0.08 -0.04 3.06 3.25 2c34A16 TYR 58 HB3 0.03 0.06 0.13 -0.04 2.98 3.16 2c34A16 TYR 58 HD2 0.07 0.00 -0.47 -0.04 7.15 6.71 2c34A16 TYR 58 HE2 0.12 -0.03 -0.14 -0.04 6.85 6.76 2c34A16 THR 59 H -0.19 -0.05 0.28 -0.55 8.28 7.77 2c34A16 THR 59 HA 0.05 0.28 0.89 -0.75 4.39 4.86 2c34A16 THR 59 HB -0.16 -0.30 0.29 -0.04 4.32 4.12 2c34A16 THR 59 HG23 -0.04 0.07 0.05 -0.04 1.22 1.26 2c34A16 PRO 60 HA 0.14 0.08 0.58 -0.51 4.44 4.73 2c34A16 PRO 60 HB2 -0.01 0.06 0.01 -0.04 2.28 2.30 2c34A16 PRO 60 HB3 -0.03 -0.01 -0.04 -0.04 2.02 1.90 2c34A16 PRO 60 HG2 -0.01 0.05 -0.05 -0.04 2.03 1.98 2c34A16 PRO 60 HG3 -0.06 0.07 -0.00 -0.04 2.03 2.00 2c34A16 PRO 60 HD2 0.04 0.02 0.23 -0.04 3.68 3.93 2c34A16 PRO 60 HD3 0.11 0.58 0.29 -0.04 3.65 4.59 2c34A16 THR 61 H 0.02 -0.01 -0.10 -0.55 8.28 7.64 2c34A16 THR 61 HA 0.00 0.07 0.39 -0.75 4.39 4.09 2c34A16 THR 61 HB -0.00 0.12 -0.07 -0.04 4.32 4.33 2c34A16 THR 61 HG23 -0.00 -0.00 0.03 -0.04 1.22 1.20 2c34A16 PRO 62 HA -0.00 0.08 0.38 -0.51 4.44 4.39 2c34A16 PRO 62 HB2 -0.00 0.03 -0.02 -0.04 2.28 2.25 2c34A16 PRO 62 HB3 -0.00 0.02 0.16 -0.04 2.02 2.17 2c34A16 PRO 62 HG2 -0.00 -0.00 0.07 -0.04 2.03 2.05 2c34A16 PRO 62 HG3 -0.00 0.05 0.11 -0.04 2.03 2.14 2c34A16 PRO 62 HD2 -0.00 0.05 0.14 -0.04 3.68 3.83 2c34A16 PRO 62 HD3 -0.00 0.11 0.23 -0.04 3.65 3.95 2c34A16 SER 63 H -0.00 0.15 0.18 -0.55 8.46 8.24 2c34A16 SER 63 HA -0.00 0.17 0.85 -0.75 4.49 4.75 2c34A16 SER 63 HB2 -0.01 0.30 -0.15 -0.04 3.95 4.06 2c34A16 SER 63 HB3 0.00 0.28 -0.10 -0.04 3.93 4.07 2c34A16 SER 64 H 0.00 0.12 0.13 -0.55 8.46 8.16 2c34A16 SER 64 HA 0.00 0.10 0.46 -0.75 4.49 4.30 2c34A16 SER 64 HB2 0.00 -0.05 0.13 -0.04 3.95 3.99 2c34A16 SER 64 HB3 0.00 0.01 0.06 -0.04 3.93 3.96 2c34A16 THR 65 H 0.00 -0.00 -0.07 -0.55 8.28 7.66 2c34A16 THR 65 HA 0.00 0.15 0.59 -0.75 4.39 4.39 2c34A16 THR 65 HB 0.00 -0.05 0.02 -0.04 4.32 4.25 2c34A16 THR 65 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.11 2c34A16 PRO 66 HA 0.01 0.16 0.44 -0.51 4.44 4.54 2c34A16 PRO 66 HB2 0.01 -0.11 0.19 -0.04 2.28 2.32 2c34A16 PRO 66 HB3 0.01 0.08 0.18 -0.04 2.02 2.24 2c34A16 PRO 66 HG2 0.00 0.06 0.09 -0.04 2.03 2.15 2c34A16 PRO 66 HG3 0.01 0.07 0.08 -0.04 2.03 2.14 2c34A16 PRO 66 HD2 0.00 0.01 0.16 -0.04 3.68 3.81 2c34A16 PRO 66 HD3 0.00 0.15 0.20 -0.04 3.65 3.96 2c34A16 MET 67 H 0.01 0.07 0.17 -0.55 8.47 8.17 2c34A16 MET 67 HA -0.00 0.20 0.64 -0.75 4.52 4.61 2c34A16 MET 67 HB2 0.02 0.07 0.05 -0.04 2.15 2.25 2c34A16 MET 67 HB3 0.01 0.16 0.21 -0.04 2.03 2.38 2c34A16 MET 67 HG2 0.01 0.06 -0.01 -0.04 2.63 2.65 2c34A16 MET 67 HG3 0.02 -0.11 -0.46 -0.04 2.56 1.97 2c34A16 MET 67 HE3 0.03 -0.02 -0.00 -0.04 2.10 2.06 2c34A16 VAL 68 H 0.00 -0.02 0.08 -0.55 8.24 7.75 2c34A16 VAL 68 HA -0.01 0.30 0.80 -0.75 4.13 4.47 2c34A16 VAL 68 HB 0.01 0.07 0.00 -0.04 2.12 2.16 2c34A16 VAL 68 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.87 2c34A16 VAL 68 HG23 0.01 0.02 -0.01 -0.04 0.95 0.93 2c34A16 GLY 69 H -0.01 0.24 -0.01 -0.55 8.43 8.10 2c34A16 GLY 69 HA2 0.00 0.14 0.56 -0.51 4.01 4.21 2c34A16 GLY 69 HA3 0.02 0.02 0.36 -0.51 4.01 3.90 2c34A16 VAL 70 H -0.03 0.34 -1.02 -0.55 8.24 6.98 2c34A16 VAL 70 HA -0.06 -0.05 0.55 -0.75 4.13 3.82 2c34A16 VAL 70 HB -0.02 0.01 -0.16 -0.04 2.12 1.92 2c34A16 VAL 70 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.92 2c34A16 VAL 70 HG23 -0.01 0.07 -0.13 -0.04 0.95 0.84 2c34A16 GLY 71 H -0.10 -0.17 -0.04 -0.55 8.43 7.58 2c34A16 GLY 71 HA2 -0.03 0.12 0.59 -0.51 4.01 4.18 2c34A16 GLY 71 HA3 -0.02 0.09 0.03 -0.51 4.01 3.59 2c34A16 GLY 72 H -0.20 0.19 0.30 -0.55 8.43 8.17 2c34A16 GLY 72 HA2 -0.23 0.37 0.51 -0.51 4.01 4.15 2c34A16 GLY 72 HA3 -0.80 -0.09 0.15 -0.51 4.01 2.76 2c34A16 ILE 73 H -0.41 -0.00 0.23 -0.55 8.25 7.52 2c34A16 ILE 73 HA -0.16 0.44 0.69 -0.75 4.18 4.40 2c34A16 ILE 73 HB -0.23 -0.10 0.07 -0.04 1.89 1.58 2c34A16 ILE 73 HG12 -0.10 -0.12 -0.15 -0.04 1.49 1.09 2c34A16 ILE 73 HG13 -0.11 0.13 -0.03 -0.04 1.21 1.17 2c34A16 ILE 73 HG23 -0.54 -0.02 -0.20 -0.04 0.93 0.13 2c34A16 ILE 73 HD13 -0.03 0.05 -0.00 -0.04 0.88 0.86 2c34A16 TYR 74 H -0.80 -0.14 0.01 -0.55 8.29 6.81 2c34A16 TYR 74 HA -0.36 -0.12 0.37 -0.75 4.56 3.70 2c34A16 TYR 74 HB2 -0.21 0.03 0.06 -0.04 3.06 2.89 2c34A16 TYR 74 HB3 -0.12 0.23 0.08 -0.04 2.98 3.12 2c34A16 TYR 74 HD2 -0.40 0.11 -0.44 -0.04 7.15 6.39 2c34A16 TYR 74 HE2 0.05 0.07 -0.55 -0.04 6.85 6.39 2c34A16 VAL 75 H -0.11 0.15 -0.09 -0.55 8.24 7.63 2c34A16 VAL 75 HA -0.07 0.33 0.73 -0.75 4.13 4.37 2c34A16 VAL 75 HB -0.04 -0.04 0.23 -0.04 2.12 2.23 2c34A16 VAL 75 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.88 2c34A16 VAL 75 HG23 -0.48 -0.01 -0.02 -0.04 0.95 0.40 2c34A16 VAL 76 H 0.06 0.28 0.19 -0.55 8.24 8.22 2c34A16 VAL 76 HA 0.03 0.07 0.70 -0.75 4.13 4.18 2c34A16 VAL 76 HB 0.02 0.03 0.17 -0.04 2.12 2.29 2c34A16 VAL 76 HG13 0.03 -0.02 -0.24 -0.04 0.97 0.70 2c34A16 VAL 76 HG23 0.03 0.05 -0.35 -0.04 0.95 0.64 2c34A16 LEU 77 H 0.03 0.61 -0.09 -0.55 8.37 8.38 2c34A16 LEU 77 HA 0.03 0.27 0.60 -0.75 4.35 4.48 2c34A16 LEU 77 HB2 0.02 0.09 0.25 -0.04 1.64 1.96 2c34A16 LEU 77 HB3 0.02 -0.02 -0.06 -0.04 1.64 1.54 2c34A16 LEU 77 HG 0.05 -0.04 -0.09 -0.04 1.64 1.53 2c34A16 LEU 77 HD13 0.03 0.01 -0.03 -0.04 0.93 0.89 2c34A16 LEU 77 HD23 0.03 0.02 -0.23 -0.04 0.89 0.67 2c34A16 VAL 78 H 0.02 0.56 0.15 -0.55 8.24 8.42 2c34A16 VAL 78 HA 0.00 0.03 0.47 -0.75 4.13 3.88 2c34A16 VAL 78 HB 0.01 0.04 0.02 -0.04 2.12 2.15 2c34A16 VAL 78 HG13 -0.01 -0.04 -0.21 -0.04 0.97 0.68 2c34A16 VAL 78 HG23 0.02 0.06 0.00 -0.04 0.95 0.98 2c34A16 LYS 79 H 0.01 0.37 -0.20 -0.55 8.42 8.04 2c34A16 LYS 79 HA 0.02 0.25 0.44 -0.75 4.32 4.28 2c34A16 LYS 79 HB2 0.01 0.10 0.15 -0.04 1.87 2.09 2c34A16 LYS 79 HB3 0.02 -0.01 0.01 -0.04 1.79 1.77 2c34A16 LYS 79 HG2 0.01 0.31 -0.15 -0.04 1.46 1.59 2c34A16 LYS 79 HG3 0.01 -0.08 -0.32 -0.04 1.46 1.03 2c34A16 LYS 79 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 2c34A16 LYS 79 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 2c34A16 LYS 79 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 2c34A16 LYS 79 HE3 0.01 -0.02 0.04 -0.04 2.99 2.97 2c34A16 PRO 80 HA 0.19 -0.05 0.40 -0.51 4.44 4.46 2c34A16 PRO 80 HB2 0.03 0.14 0.18 -0.04 2.28 2.59 2c34A16 PRO 80 HB3 0.12 0.00 0.07 -0.04 2.02 2.17 2c34A16 PRO 80 HG2 0.03 -0.19 0.27 -0.04 2.03 2.10 2c34A16 PRO 80 HG3 0.01 0.11 0.08 -0.04 2.03 2.19 2c34A16 PRO 80 HD2 0.03 0.17 -0.06 -0.04 3.68 3.78 2c34A16 PRO 80 HD3 0.04 0.17 -0.19 -0.04 3.65 3.63 2c34A16 ARG 81 H 0.07 0.30 0.59 -0.55 8.46 8.86 2c34A16 ARG 81 HA 0.04 0.02 0.52 -0.75 4.34 4.16 2c34A16 ARG 81 HB2 0.01 0.19 0.16 -0.04 1.90 2.22 2c34A16 ARG 81 HB3 0.03 0.01 0.08 -0.04 1.80 1.87 2c34A16 ARG 81 HG2 0.01 -0.03 0.09 -0.04 1.67 1.70 2c34A16 ARG 81 HG3 0.01 -0.04 0.07 -0.04 1.67 1.67 2c34A16 ARG 81 HD2 -0.01 -0.17 -0.27 -0.04 3.22 2.72 2c34A16 ARG 81 HD3 -0.00 0.10 0.02 -0.04 3.22 3.30 2c34A16 LYS 82 H 0.27 0.10 -0.03 -0.55 8.42 8.21 2c34A16 LYS 82 HA 0.09 0.23 0.87 -0.75 4.32 4.76 2c34A16 LYS 82 HB2 0.37 -0.05 -0.06 -0.04 1.87 2.09 2c34A16 LYS 82 HB3 0.14 -0.03 0.13 -0.04 1.79 1.99 2c34A16 LYS 82 HG2 0.06 0.08 -0.14 -0.04 1.46 1.42 2c34A16 LYS 82 HG3 0.05 0.09 -0.05 -0.04 1.46 1.51 2c34A16 LYS 82 HD2 0.01 -0.08 -0.07 -0.04 1.69 1.51 2c34A16 LYS 82 HD3 0.05 0.01 -0.03 -0.04 1.68 1.67 2c34A16 LYS 82 HE2 -0.01 0.06 -0.28 -0.04 2.99 2.72 2c34A16 LYS 82 HE3 0.01 -0.04 -0.09 -0.04 2.99 2.82 2c34A16 ARG 83 H 0.06 0.20 0.12 -0.55 8.46 8.28 2c34A16 ARG 83 HA -0.27 0.14 0.77 -0.75 4.34 4.23 2c34A16 ARG 83 HB2 -0.03 -0.01 0.00 -0.04 1.90 1.82 2c34A16 ARG 83 HB3 -0.08 -0.06 -0.10 -0.04 1.80 1.52 2c34A16 ARG 83 HG2 -0.03 0.03 -0.20 -0.04 1.67 1.42 2c34A16 ARG 83 HG3 -0.00 -0.10 -0.34 -0.04 1.67 1.19 2c34A16 ARG 83 HD2 -0.00 -0.05 -0.03 -0.04 3.22 3.09 2c34A16 ARG 83 HD3 -0.01 0.21 -0.04 -0.04 3.22 3.34 2c34A16 GLY 84 H -0.30 0.23 -0.08 -0.55 8.43 7.74 2c34A16 GLY 84 HA2 -0.06 0.11 0.85 -0.51 4.01 4.41 2c34A16 GLY 84 HA3 -0.23 0.07 0.29 -0.51 4.01 3.63 2c34A16 HIS 85 H 0.16 0.19 0.01 -0.55 8.41 8.23 2c34A16 HIS 85 HA 0.08 0.19 1.01 -0.75 4.63 5.16 2c34A16 HIS 85 HB2 0.11 -0.02 0.19 -0.04 3.26 3.50 2c34A16 HIS 85 HB3 0.12 0.03 0.04 -0.04 3.20 3.34 2c34A16 HIS 85 HD2 0.08 0.02 -0.02 -0.04 6.97 7.00 2c34A16 HIS 85 HE1 0.03 0.01 -0.03 -0.04 7.75 7.72 2c34A16 HIS 86 H 0.12 0.39 0.18 -0.55 8.41 8.56 2c34A16 HIS 86 HA 0.03 0.16 0.88 -0.75 4.63 4.94 2c34A16 HIS 86 HB2 -0.01 0.14 0.04 -0.04 3.26 3.40 2c34A16 HIS 86 HB3 -0.01 -0.08 -0.01 -0.04 3.20 3.05 2c34A16 HIS 86 HD2 -0.00 -0.09 -0.13 -0.04 6.97 6.70 2c34A16 HIS 86 HE1 0.02 0.08 -0.46 -0.04 7.75 7.34 2c34A16 THR 87 H -0.00 0.18 0.14 -0.55 8.28 8.06 2c34A16 THR 87 HA -0.15 0.16 0.66 -0.75 4.39 4.30 2c34A16 THR 87 HB -0.24 -0.01 -0.10 -0.04 4.32 3.93 2c34A16 THR 87 HG23 -0.80 -0.02 -0.41 -0.04 1.22 -0.05 2c34A16 LEU 88 H -0.16 0.81 0.00 -0.55 8.37 8.49 2c34A16 LEU 88 HA -0.04 0.15 0.91 -0.75 4.35 4.62 2c34A16 LEU 88 HB2 -0.02 -0.05 -0.04 -0.04 1.64 1.49 2c34A16 LEU 88 HB3 -0.03 0.08 0.24 -0.04 1.64 1.88 2c34A16 LEU 88 HG 0.01 -0.02 -0.10 -0.04 1.64 1.49 2c34A16 LEU 88 HD13 0.07 0.01 -0.08 -0.04 0.93 0.90 2c34A16 LEU 88 HD23 0.01 0.01 -0.19 -0.04 0.89 0.68 2c34A16 GLU 89 H -0.03 0.23 -0.09 -0.55 8.60 8.17 2c34A16 GLU 89 HA -0.02 -0.05 0.71 -0.75 4.29 4.17 2c34A16 GLU 89 HB2 0.05 0.06 -0.01 -0.04 2.09 2.15 2c34A16 GLU 89 HB3 -0.05 -0.01 -0.01 -0.04 1.99 1.88 2c34A16 GLU 89 HG2 0.06 0.01 0.13 -0.04 2.34 2.50 2c34A16 GLU 89 HG3 0.11 -0.16 0.07 -0.04 2.34 2.32 2c34A16 LEU 90 H 0.16 0.26 0.02 -0.55 8.37 8.27 2c34A16 LEU 90 HA 0.25 0.17 1.04 -0.75 4.35 5.06 2c34A16 LEU 90 HB2 0.42 0.05 0.04 -0.04 1.64 2.11 2c34A16 LEU 90 HB3 0.48 0.04 -0.03 -0.04 1.64 2.08 2c34A16 LEU 90 HG 0.20 0.10 -0.19 -0.04 1.64 1.71 2c34A16 LEU 90 HD13 0.02 -0.00 -0.15 -0.04 0.93 0.76 2c34A16 LEU 90 HD23 0.14 -0.00 -0.48 -0.04 0.89 0.51 2c34A16 VAL 91 H 0.36 0.64 0.21 -0.55 8.24 8.90 2c34A16 VAL 91 HA 0.10 0.17 0.58 -0.75 4.13 4.23 2c34A16 VAL 91 HB 0.09 0.03 -0.22 -0.04 2.12 1.98 2c34A16 VAL 91 HG13 0.06 -0.05 -0.26 -0.04 0.97 0.67 2c34A16 VAL 91 HG23 -0.04 0.09 -0.17 -0.04 0.95 0.79 2c34A16 TYR 92 H -0.53 0.53 -0.03 -0.55 8.29 7.70 2c34A16 TYR 92 HA -1.05 0.48 0.91 -0.75 4.56 4.14 2c34A16 TYR 92 HB2 -1.67 0.02 0.03 -0.04 3.06 1.39 2c34A16 TYR 92 HB3 -0.63 -0.19 0.29 -0.04 2.98 2.41 2c34A16 TYR 92 HD2 -1.03 0.01 -0.17 -0.04 7.15 5.92 2c34A16 TYR 92 HE2 -0.16 0.00 -0.17 -0.04 6.85 6.48 2c34A16 THR 93 H -0.18 0.54 0.19 -0.55 8.28 8.28 2c34A16 THR 93 HA 0.08 0.17 0.92 -0.75 4.39 4.81 2c34A16 THR 93 HB -0.03 -0.02 -0.13 -0.04 4.32 4.10 2c34A16 THR 93 HG23 -0.02 0.01 -0.16 -0.04 1.22 1.01 2c34A16 ARG 94 H -0.18 0.35 0.10 -0.55 8.46 8.18 2c34A16 ARG 94 HA -0.20 0.29 0.75 -0.75 4.34 4.43 2c34A16 ARG 94 HB2 -0.34 0.10 0.08 -0.04 1.90 1.71 2c34A16 ARG 94 HB3 -0.22 -0.02 -0.09 -0.04 1.80 1.42 2c34A16 ARG 94 HG2 -0.77 0.03 -0.55 -0.04 1.67 0.34 2c34A16 ARG 94 HG3 -1.98 -0.05 -0.16 -0.04 1.67 -0.56 2c34A16 ARG 94 HD2 -0.83 0.00 -0.10 -0.04 3.22 2.25 2c34A16 ARG 94 HD3 -0.53 0.02 -0.08 -0.04 3.22 2.58 2c34A16 PRO 95 HA -0.10 0.01 0.22 -0.51 4.44 4.06 2c34A16 PRO 95 HB2 -0.24 0.09 -0.01 -0.04 2.28 2.09 2c34A16 PRO 95 HB3 -0.18 -0.00 0.03 -0.04 2.02 1.83 2c34A16 PRO 95 HG2 0.05 0.11 0.05 -0.04 2.03 2.20 2c34A16 PRO 95 HG3 0.01 -0.11 0.02 -0.04 2.03 1.90 2c34A16 PRO 95 HD2 0.06 0.31 0.20 -0.04 3.68 4.21 2c34A16 PRO 95 HD3 -0.02 0.43 0.08 -0.04 3.65 4.11 2c34A16 PHE 96 H 0.21 0.17 -0.44 -0.55 8.34 7.72 2c34A16 PHE 96 HA -0.06 0.15 0.57 -0.75 4.62 4.52 2c34A16 PHE 96 HB2 -0.09 0.03 0.00 -0.04 3.15 3.05 2c34A16 PHE 96 HB3 -0.06 0.01 0.14 -0.04 3.06 3.11 2c34A16 PHE 96 HD2 -0.06 0.00 0.01 -0.04 7.28 7.19 2c34A16 PHE 96 HE2 -0.06 0.01 -0.01 -0.04 7.38 7.28 2c34A16 PHE 96 HZ -0.05 -0.00 -0.01 -0.04 7.32 7.21 2c34A16 GLU 97 H -0.04 0.40 -0.41 -0.55 8.60 8.00 2c34A16 GLU 97 HA -0.02 0.10 0.61 -0.75 4.29 4.22 2c34A16 GLU 97 HB2 -0.13 -0.03 -0.07 -0.04 2.09 1.82 2c34A16 GLU 97 HB3 -0.08 -0.04 0.09 -0.04 1.99 1.92 2c34A16 GLU 97 HG2 -0.01 0.05 -0.59 -0.04 2.34 1.75 2c34A16 GLU 97 HG3 -0.08 -0.05 -0.10 -0.04 2.34 2.07 2c34A16 GLY 98 H -0.07 0.06 0.06 -0.55 8.43 7.93 2c34A16 GLY 98 HA2 -0.05 0.15 0.60 -0.51 4.01 4.20 2c34A16 GLY 98 HA3 -0.06 -0.02 0.28 -0.51 4.01 3.71 2c34A16 ILE 99 H -0.03 0.13 0.14 -0.55 8.25 7.93 2c34A16 ILE 99 HA -0.02 0.07 0.83 -0.75 4.18 4.31 2c34A16 ILE 99 HB -0.01 0.03 -0.01 -0.04 1.89 1.85 2c34A16 ILE 99 HG12 -0.02 0.00 -0.18 -0.04 1.49 1.25 2c34A16 ILE 99 HG13 -0.03 -0.05 -0.06 -0.04 1.21 1.02 2c34A16 ILE 99 HG23 0.00 0.02 -0.02 -0.04 0.93 0.89 2c34A16 ILE 99 HD13 -0.02 -0.00 0.00 -0.04 0.88 0.82 2c34A16 LYS 100 H 0.03 0.17 0.18 -0.55 8.42 8.24 2c34A16 LYS 100 HA 0.01 0.24 0.84 -0.75 4.32 4.66 2c34A16 LYS 100 HB2 0.07 -0.08 -0.03 -0.04 1.87 1.79 2c34A16 LYS 100 HB3 0.03 0.02 0.12 -0.04 1.79 1.92 2c34A16 LYS 100 HG2 0.03 -0.09 -0.33 -0.04 1.46 1.02 2c34A16 LYS 100 HG3 0.05 0.02 -0.10 -0.04 1.46 1.39 2c34A16 LYS 100 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.61 2c34A16 LYS 100 HD3 -0.01 0.12 -0.51 -0.04 1.68 1.23 2c34A16 LYS 100 HE2 -0.02 0.03 -0.11 -0.04 2.99 2.85 2c34A16 LYS 100 HE3 0.01 -0.06 -0.05 -0.04 2.99 2.85 2c34A16 PRO 101 HA 0.03 0.14 0.49 -0.51 4.44 4.58 2c34A16 PRO 101 HB2 0.02 0.04 0.05 -0.04 2.28 2.35 2c34A16 PRO 101 HB3 0.02 0.05 0.08 -0.04 2.02 2.14 2c34A16 PRO 101 HG2 0.02 0.06 0.10 -0.04 2.03 2.17 2c34A16 PRO 101 HG3 0.02 0.07 0.08 -0.04 2.03 2.15 2c34A16 PRO 101 HD2 0.02 0.03 0.23 -0.04 3.68 3.93 2c34A16 PRO 101 HD3 0.02 0.19 0.27 -0.04 3.65 4.08 2c34A16 GLU 102 H 0.03 0.11 0.05 -0.55 8.60 8.24 2c34A16 GLU 102 HA 0.02 0.08 0.34 -0.75 4.29 3.97 2c34A16 GLU 102 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 2c34A16 GLU 102 HB3 0.02 -0.02 0.10 -0.04 1.99 2.05 2c34A16 GLU 102 HG2 0.03 -0.09 0.04 -0.04 2.34 2.28 2c34A16 GLU 102 HG3 0.03 0.06 -0.22 -0.04 2.34 2.17 2c34A16 ASN 103 H 0.02 -0.12 -1.05 -0.55 8.53 6.84 2c34A16 ASN 103 HA -0.09 -0.02 0.40 -0.75 4.76 4.29 2c34A16 ASN 103 HB2 0.01 0.23 0.05 -0.04 2.88 3.12 2c34A16 ASN 103 HB3 -0.06 0.11 0.02 -0.04 2.79 2.83 2c34A16 ASN 103 HD21 0.24 -0.06 0.17 -0.04 7.03 7.33 2c34A16 ASN 103 HD22 0.07 -0.03 0.12 -0.04 7.74 7.85 2c34A16 GLU 104 H -0.08 0.07 0.24 -0.55 8.60 8.28 2c34A16 GLU 104 HA 0.06 0.10 0.43 -0.75 4.29 4.12 2c34A16 GLU 104 HB2 -0.06 0.01 0.20 -0.04 2.09 2.19 2c34A16 GLU 104 HB3 -0.19 -0.07 0.00 -0.04 1.99 1.68 2c34A16 GLU 104 HG2 0.43 0.11 0.13 -0.04 2.34 2.97 2c34A16 GLU 104 HG3 0.12 0.01 0.14 -0.04 2.34 2.57 2c34A16 ARG 105 H 0.26 0.22 0.24 -0.55 8.46 8.63 2c34A16 ARG 105 HA 0.28 0.23 0.96 -0.75 4.34 5.05 2c34A16 ARG 105 HB2 0.13 0.16 -0.02 -0.04 1.90 2.13 2c34A16 ARG 105 HB3 0.15 -0.03 0.11 -0.04 1.80 1.99 2c34A16 ARG 105 HG2 0.10 -0.05 0.07 -0.04 1.67 1.74 2c34A16 ARG 105 HG3 0.14 -0.21 0.16 -0.04 1.67 1.72 2c34A16 ARG 105 HD2 0.13 0.15 0.13 -0.04 3.22 3.59 2c34A16 ARG 105 HD3 0.10 0.09 0.04 -0.04 3.22 3.42 2c34A16 TYR 106 H 0.31 0.38 0.07 -0.55 8.29 8.50 2c34A16 TYR 106 HA -0.01 -0.07 0.28 -0.75 4.56 4.01 2c34A16 TYR 106 HB2 -0.30 0.26 -0.09 -0.04 3.06 2.88 2c34A16 TYR 106 HB3 -0.12 -0.08 -0.05 -0.04 2.98 2.69 2c34A16 TYR 106 HD2 -0.20 0.05 0.07 -0.04 7.15 7.02 2c34A16 TYR 106 HE2 -0.16 0.03 -0.03 -0.04 6.85 6.64 2c34A16 THR 107 H -0.16 0.09 -0.01 -0.55 8.28 7.64 2c34A16 THR 107 HA -0.10 0.13 0.93 -0.75 4.39 4.60 2c34A16 THR 107 HB -0.32 -0.04 0.19 -0.04 4.32 4.11 2c34A16 THR 107 HG23 -0.21 -0.00 -0.22 -0.04 1.22 0.74 2c34A16 LEU 108 H -0.16 0.84 0.16 -0.55 8.37 8.66 2c34A16 LEU 108 HA -0.31 0.09 0.70 -0.75 4.35 4.07 2c34A16 LEU 108 HB2 -0.17 0.04 0.06 -0.04 1.64 1.54 2c34A16 LEU 108 HB3 -0.07 0.00 0.26 -0.04 1.64 1.79 2c34A16 LEU 108 HG -0.06 -0.08 -0.15 -0.04 1.64 1.31 2c34A16 LEU 108 HD13 -0.11 0.07 -0.00 -0.04 0.93 0.85 2c34A16 LEU 108 HD23 0.00 -0.00 -0.01 -0.04 0.89 0.83 2c34A16 HIS 109 H -0.23 0.33 0.13 -0.55 8.41 8.09 2c34A16 HIS 109 HA -0.09 -0.07 0.60 -0.75 4.63 4.31 2c34A16 HIS 109 HB2 -0.27 0.02 0.07 -0.04 3.26 3.04 2c34A16 HIS 109 HB3 0.05 0.04 0.04 -0.04 3.20 3.29 2c34A16 HIS 109 HD2 -1.04 0.06 -0.16 -0.04 6.97 5.79 2c34A16 HIS 109 HE1 0.19 0.01 -0.09 -0.04 7.75 7.82 2c34A16 LEU 110 H 0.05 0.48 0.25 -0.55 8.37 8.60 2c34A16 LEU 110 HA 0.02 0.27 0.57 -0.75 4.35 4.46 2c34A16 LEU 110 HB2 0.02 -0.12 -0.06 -0.04 1.64 1.44 2c34A16 LEU 110 HB3 -0.02 -0.07 -0.21 -0.04 1.64 1.30 2c34A16 LEU 110 HG -0.03 0.06 -0.77 -0.04 1.64 0.86 2c34A16 LEU 110 HD13 -0.00 -0.03 -0.12 -0.04 0.93 0.73 2c34A16 LEU 110 HD23 -0.02 0.02 -0.14 -0.04 0.89 0.71 2c34A16 ASN 111 H 0.04 0.74 0.48 -0.55 8.53 9.25 2c34A16 ASN 111 HA -0.01 0.08 0.83 -0.75 4.76 4.91 2c34A16 ASN 111 HB2 0.09 -0.00 0.13 -0.04 2.88 3.05 2c34A16 ASN 111 HB3 -0.00 -0.10 0.23 -0.04 2.79 2.87 2c34A16 ASN 111 HD21 -0.07 -0.09 0.12 -0.04 7.03 6.94 2c34A16 ASN 111 HD22 -0.10 -0.04 0.01 -0.04 7.74 7.57 2c34A16 VAL 112 H -0.15 0.39 0.15 -0.55 8.24 8.08 2c34A16 VAL 112 HA -0.15 0.08 0.14 -0.75 4.13 3.45 2c34A16 VAL 112 HB -0.42 -0.39 0.02 -0.04 2.12 1.29 2c34A16 VAL 112 HG13 -0.13 0.11 -0.23 -0.04 0.97 0.68 2c34A16 VAL 112 HG23 -0.31 0.01 -0.02 -0.04 0.95 0.59 2c34A16 LYS 113 H -0.11 0.31 0.25 -0.55 8.42 8.31 2c34A16 LYS 113 HA -0.08 0.20 0.46 -0.75 4.32 4.14 2c34A16 LYS 113 HB2 0.06 -0.10 0.21 -0.04 1.87 2.01 2c34A16 LYS 113 HB3 0.02 -0.00 0.12 -0.04 1.79 1.89 2c34A16 LYS 113 HG2 -0.20 0.28 0.16 -0.04 1.46 1.66 2c34A16 LYS 113 HG3 0.01 -0.06 0.05 -0.04 1.46 1.41 2c34A16 LYS 113 HD2 -0.04 -0.04 0.02 -0.04 1.69 1.59 2c34A16 LYS 113 HD3 -0.02 -0.03 0.05 -0.04 1.68 1.65 2c34A16 LYS 113 HE2 -0.09 0.10 -0.08 -0.04 2.99 2.88 2c34A16 LYS 113 HE3 -0.11 -0.00 0.03 -0.04 2.99 2.86