============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 4 1.000 6.627 -9.088 -5.944 -99.200 -91.000 PHE 7 1.000 3.566 6.065 -2.276 -99.200 -91.000 HIS 11 0.900 11.109 1.875 -4.892 -99.200 -91.000 PHE 13 1.000 10.462 -4.634 0.051 -99.200 -91.000 PHE 24 1.000 -10.634 -1.283 9.576 -99.200 -91.000 PHE 45 1.000 -5.093 -7.947 -7.160 -99.200 -91.000 TRP 54 1.040 -15.993 -6.823 -7.690 -99.200 -91.000 TRP6 54 1.020 -14.830 -5.254 -9.014 -99.200 -91.000 HIS 68 0.900 0.217 -0.054 -9.043 -99.200 -91.000 TRP 74 1.040 9.201 7.179 2.344 -99.200 -91.000 TRP6 74 1.020 8.266 5.876 0.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iyfA1 MET 1 H -0.00 0.00 0.05 -0.55 8.47 7.97 1iyfA1 MET 1 HA -0.00 0.03 0.24 -0.75 4.52 4.03 1iyfA1 MET 1 HB2 -0.01 -0.26 -0.02 -0.04 2.15 1.83 1iyfA1 MET 1 HB3 -0.02 -0.01 -0.03 -0.04 2.03 1.93 1iyfA1 MET 1 HG2 -0.01 -0.07 0.03 -0.04 2.63 2.54 1iyfA1 MET 1 HG3 -0.01 0.05 0.03 -0.04 2.56 2.59 1iyfA1 MET 1 HE3 -0.00 -0.04 0.13 -0.04 2.10 2.15 1iyfA1 ILE 2 H 0.02 0.60 0.21 -0.55 8.25 8.52 1iyfA1 ILE 2 HA 0.01 -0.11 1.19 -0.75 4.18 4.51 1iyfA1 ILE 2 HB 0.01 0.07 0.01 -0.04 1.89 1.93 1iyfA1 ILE 2 HG12 0.03 -0.04 -0.03 -0.04 1.49 1.41 1iyfA1 ILE 2 HG13 0.05 0.23 0.41 -0.04 1.21 1.85 1iyfA1 ILE 2 HG23 -0.00 0.01 -0.23 -0.04 0.93 0.66 1iyfA1 ILE 2 HD13 0.10 -0.03 -0.01 -0.04 0.88 0.90 1iyfA1 VAL 3 H 0.03 0.20 0.33 -0.55 8.24 8.25 1iyfA1 VAL 3 HA 0.19 0.50 1.22 -0.75 4.13 5.28 1iyfA1 VAL 3 HB 0.05 0.10 0.11 -0.04 2.12 2.33 1iyfA1 VAL 3 HG13 0.11 -0.07 -0.21 -0.04 0.97 0.75 1iyfA1 VAL 3 HG23 -0.02 -0.07 -0.30 -0.04 0.95 0.52 1iyfA1 PHE 4 H 0.44 0.42 0.45 -0.55 8.34 9.10 1iyfA1 PHE 4 HA 0.04 -0.05 0.85 -0.75 4.62 4.70 1iyfA1 PHE 4 HB2 0.06 -0.08 0.20 -0.04 3.15 3.29 1iyfA1 PHE 4 HB3 0.05 0.04 -0.18 -0.04 3.06 2.94 1iyfA1 PHE 4 HD2 -0.00 0.03 -0.14 -0.04 7.28 7.13 1iyfA1 PHE 4 HE2 -0.05 0.03 -0.07 -0.04 7.38 7.25 1iyfA1 PHE 4 HZ -0.05 0.01 -0.05 -0.04 7.32 7.19 1iyfA1 VAL 5 H 0.11 0.88 0.46 -0.55 8.24 9.14 1iyfA1 VAL 5 HA 0.15 0.10 0.90 -0.75 4.13 4.53 1iyfA1 VAL 5 HB 0.11 -0.04 0.03 -0.04 2.12 2.18 1iyfA1 VAL 5 HG13 0.17 -0.01 0.12 -0.04 0.97 1.20 1iyfA1 VAL 5 HG23 0.13 -0.00 -0.18 -0.04 0.95 0.86 1iyfA1 ARG 6 H 0.12 0.39 0.41 -0.55 8.46 8.84 1iyfA1 ARG 6 HA 0.16 0.20 1.15 -0.75 4.34 5.09 1iyfA1 ARG 6 HB2 -0.01 0.01 0.21 -0.04 1.90 2.08 1iyfA1 ARG 6 HB3 -0.29 0.12 0.02 -0.04 1.80 1.61 1iyfA1 ARG 6 HG2 0.19 -0.03 -0.09 -0.04 1.67 1.70 1iyfA1 ARG 6 HG3 0.14 0.04 -0.08 -0.04 1.67 1.73 1iyfA1 ARG 6 HD2 0.24 -0.10 -0.30 -0.04 3.22 3.03 1iyfA1 ARG 6 HD3 0.21 0.01 -0.52 -0.04 3.22 2.88 1iyfA1 PHE 7 H 0.26 0.49 0.39 -0.55 8.34 8.93 1iyfA1 PHE 7 HA 0.03 0.34 0.95 -0.75 4.62 5.18 1iyfA1 PHE 7 HB2 0.21 0.01 0.00 -0.04 3.15 3.34 1iyfA1 PHE 7 HB3 0.19 0.02 0.07 -0.04 3.06 3.30 1iyfA1 PHE 7 HD2 0.11 -0.05 -0.43 -0.04 7.28 6.87 1iyfA1 PHE 7 HE2 -0.05 0.08 -0.26 -0.04 7.38 7.11 1iyfA1 PHE 7 HZ -0.16 -0.03 0.02 -0.04 7.32 7.11 1iyfA1 ASN 8 H -1.12 0.15 0.23 -0.55 8.53 7.24 1iyfA1 ASN 8 HA -0.09 0.03 0.39 -0.75 4.76 4.33 1iyfA1 ASN 8 HB2 -0.38 -0.01 0.19 -0.04 2.88 2.64 1iyfA1 ASN 8 HB3 -0.28 0.01 0.25 -0.04 2.79 2.73 1iyfA1 ASN 8 HD21 -0.11 0.00 0.01 -0.04 7.03 6.90 1iyfA1 ASN 8 HD22 -0.02 -0.02 -0.02 -0.04 7.74 7.63 1iyfA1 SER 9 H 0.14 1.04 0.63 -0.55 8.46 9.73 1iyfA1 SER 9 HA 0.15 0.02 0.41 -0.75 4.49 4.31 1iyfA1 SER 9 HB2 0.23 0.15 -0.02 -0.04 3.95 4.27 1iyfA1 SER 9 HB3 0.35 -0.01 -0.29 -0.04 3.93 3.94 1iyfA1 SER 10 H 0.13 0.15 0.07 -0.55 8.46 8.27 1iyfA1 SER 10 HA 0.14 0.09 0.53 -0.75 4.49 4.50 1iyfA1 SER 10 HB2 0.10 -0.01 0.21 -0.04 3.95 4.21 1iyfA1 SER 10 HB3 0.10 0.02 0.22 -0.04 3.93 4.23 1iyfA1 HIS 11 H 0.21 0.78 0.18 -0.55 8.41 9.04 1iyfA1 HIS 11 HA 0.12 0.05 0.58 -0.75 4.63 4.63 1iyfA1 HIS 11 HB2 0.14 -0.05 -0.47 -0.04 3.26 2.85 1iyfA1 HIS 11 HB3 0.19 -0.02 -0.01 -0.04 3.20 3.32 1iyfA1 HIS 11 HD2 0.09 0.05 0.05 -0.04 6.97 7.12 1iyfA1 HIS 11 HE1 0.07 0.00 -0.04 -0.04 7.75 7.74 1iyfA1 GLY 12 H -0.03 0.19 0.14 -0.55 8.43 8.19 1iyfA1 GLY 12 HA2 0.20 0.23 1.10 -0.51 4.01 5.03 1iyfA1 GLY 12 HA3 0.17 -0.04 0.23 -0.51 4.01 3.85 1iyfA1 PHE 13 H 0.25 0.86 0.25 -0.55 8.34 9.14 1iyfA1 PHE 13 HA -0.03 0.21 1.00 -0.75 4.62 5.05 1iyfA1 PHE 13 HB2 0.03 -0.02 -0.06 -0.04 3.15 3.06 1iyfA1 PHE 13 HB3 -0.01 0.01 0.10 -0.04 3.06 3.11 1iyfA1 PHE 13 HD2 -0.05 -0.04 -0.13 -0.04 7.28 7.02 1iyfA1 PHE 13 HE2 -0.06 -0.03 0.03 -0.04 7.38 7.27 1iyfA1 PHE 13 HZ -0.06 -0.05 0.03 -0.04 7.32 7.19 1iyfA1 PRO 14 HA -1.47 -0.07 0.43 -0.51 4.44 2.83 1iyfA1 PRO 14 HB2 -0.75 0.04 -0.06 -0.04 2.28 1.47 1iyfA1 PRO 14 HB3 -1.89 0.00 0.04 -0.04 2.02 0.14 1iyfA1 PRO 14 HG2 -0.92 0.04 0.14 -0.04 2.03 1.25 1iyfA1 PRO 14 HG3 -0.57 0.04 0.08 -0.04 2.03 1.54 1iyfA1 PRO 14 HD2 -1.56 0.12 0.25 -0.04 3.68 2.46 1iyfA1 PRO 14 HD3 -0.48 0.15 0.15 -0.04 3.65 3.43 1iyfA1 VAL 15 H -0.25 0.32 0.25 -0.55 8.24 8.01 1iyfA1 VAL 15 HA -0.01 0.16 0.99 -0.75 4.13 4.51 1iyfA1 VAL 15 HB 0.05 -0.06 0.22 -0.04 2.12 2.28 1iyfA1 VAL 15 HG13 0.03 -0.18 -0.16 -0.04 0.97 0.63 1iyfA1 VAL 15 HG23 0.07 -0.01 -0.03 -0.04 0.95 0.95 1iyfA1 GLU 16 H -0.01 0.21 0.11 -0.55 8.60 8.36 1iyfA1 GLU 16 HA -0.02 0.03 0.95 -0.75 4.29 4.49 1iyfA1 GLU 16 HB2 -0.03 -0.01 0.07 -0.04 2.09 2.08 1iyfA1 GLU 16 HB3 -0.01 -0.00 0.25 -0.04 1.99 2.18 1iyfA1 GLU 16 HG2 -0.00 -0.03 0.13 -0.04 2.34 2.40 1iyfA1 GLU 16 HG3 -0.01 0.16 -0.04 -0.04 2.34 2.42 1iyfA1 VAL 17 H 0.01 -0.01 -0.04 -0.55 8.24 7.65 1iyfA1 VAL 17 HA 0.00 0.17 0.34 -0.75 4.13 3.89 1iyfA1 VAL 17 HB 0.01 0.11 0.23 -0.04 2.12 2.42 1iyfA1 VAL 17 HG13 0.01 0.02 -0.43 -0.04 0.97 0.53 1iyfA1 VAL 17 HG23 0.01 -0.06 -0.23 -0.04 0.95 0.63 1iyfA1 ASP 18 H -0.01 0.17 0.01 -0.55 8.40 8.03 1iyfA1 ASP 18 HA -0.04 0.03 0.35 -0.75 4.63 4.21 1iyfA1 ASP 18 HB2 -0.06 -0.19 -0.02 -0.04 2.71 2.39 1iyfA1 ASP 18 HB3 -0.05 0.07 0.04 -0.04 2.70 2.73 1iyfA1 SER 19 H -0.04 0.13 0.14 -0.55 8.46 8.14 1iyfA1 SER 19 HA 0.03 0.24 0.56 -0.75 4.49 4.57 1iyfA1 SER 19 HB2 0.06 0.13 -0.09 -0.04 3.95 4.01 1iyfA1 SER 19 HB3 0.06 -0.09 -0.03 -0.04 3.93 3.83 1iyfA1 ASP 20 H -0.12 -0.01 -0.13 -0.55 8.40 7.60 1iyfA1 ASP 20 HA 0.05 0.22 0.50 -0.75 4.63 4.65 1iyfA1 ASP 20 HB2 -0.00 -0.04 -0.44 -0.04 2.71 2.19 1iyfA1 ASP 20 HB3 0.11 0.02 -0.18 -0.04 2.70 2.60 1iyfA1 THR 21 H -0.04 -0.02 -0.39 -0.55 8.28 7.29 1iyfA1 THR 21 HA 0.00 -0.10 0.28 -0.75 4.39 3.83 1iyfA1 THR 21 HB -0.01 -0.05 0.06 -0.04 4.32 4.28 1iyfA1 THR 21 HG23 0.01 0.00 -0.33 -0.04 1.22 0.87 1iyfA1 SER 22 H 0.05 0.13 0.18 -0.55 8.46 8.27 1iyfA1 SER 22 HA 0.07 -0.03 0.36 -0.75 4.49 4.13 1iyfA1 SER 22 HB2 0.08 0.08 0.20 -0.04 3.95 4.27 1iyfA1 SER 22 HB3 0.08 0.02 0.12 -0.04 3.93 4.12 1iyfA1 ILE 23 H 0.05 0.10 0.10 -0.55 8.25 7.94 1iyfA1 ILE 23 HA 0.00 0.11 0.33 -0.75 4.18 3.87 1iyfA1 ILE 23 HB -0.02 0.04 0.15 -0.04 1.89 2.02 1iyfA1 ILE 23 HG12 -0.18 0.04 -0.06 -0.04 1.49 1.25 1iyfA1 ILE 23 HG13 -0.05 -0.01 0.13 -0.04 1.21 1.23 1iyfA1 ILE 23 HG23 -0.17 0.00 -0.00 -0.04 0.93 0.71 1iyfA1 ILE 23 HD13 -0.09 0.02 0.06 -0.04 0.88 0.83 1iyfA1 PHE 24 H 0.14 -0.04 -0.43 -0.55 8.34 7.46 1iyfA1 PHE 24 HA 0.02 0.12 0.39 -0.75 4.62 4.40 1iyfA1 PHE 24 HB2 0.02 -0.10 0.04 -0.04 3.15 3.06 1iyfA1 PHE 24 HB3 0.01 0.07 -0.11 -0.04 3.06 2.99 1iyfA1 PHE 24 HD2 0.02 -0.03 -0.00 -0.04 7.28 7.22 1iyfA1 PHE 24 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 1iyfA1 PHE 24 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 1iyfA1 GLN 25 H 0.17 -0.04 -0.24 -0.55 8.47 7.81 1iyfA1 GLN 25 HA 0.09 0.04 0.32 -0.75 4.36 4.06 1iyfA1 GLN 25 HB2 0.05 -0.00 -0.34 -0.04 2.15 1.82 1iyfA1 GLN 25 HB3 0.04 0.02 -0.08 -0.04 2.02 1.96 1iyfA1 GLN 25 HG2 0.10 -0.11 -0.03 -0.04 2.40 2.31 1iyfA1 GLN 25 HG3 0.05 -0.04 -0.03 -0.04 2.39 2.33 1iyfA1 GLN 25 HE21 0.05 -0.05 -0.02 -0.04 6.97 6.92 1iyfA1 GLN 25 HE22 0.01 0.06 -0.04 -0.04 7.69 7.67 1iyfA1 LEU 26 H 0.06 0.93 -0.28 -0.55 8.37 8.53 1iyfA1 LEU 26 HA 0.04 -0.00 0.22 -0.75 4.35 3.85 1iyfA1 LEU 26 HB2 0.05 -0.06 -0.04 -0.04 1.64 1.55 1iyfA1 LEU 26 HB3 0.04 -0.14 -0.39 -0.04 1.64 1.11 1iyfA1 LEU 26 HG 0.04 0.07 -0.16 -0.04 1.64 1.55 1iyfA1 LEU 26 HD13 0.02 0.06 -0.00 -0.04 0.93 0.97 1iyfA1 LEU 26 HD23 0.05 -0.11 -0.31 -0.04 0.89 0.48 1iyfA1 LYS 27 H 0.03 0.38 -0.23 -0.55 8.42 8.05 1iyfA1 LYS 27 HA 0.04 -0.10 0.33 -0.75 4.32 3.83 1iyfA1 LYS 27 HB2 -0.00 0.26 0.13 -0.04 1.87 2.22 1iyfA1 LYS 27 HB3 0.01 0.11 -0.16 -0.04 1.79 1.71 1iyfA1 LYS 27 HG2 -0.01 -0.06 -0.02 -0.04 1.46 1.33 1iyfA1 LYS 27 HG3 0.00 -0.16 0.01 -0.04 1.46 1.28 1iyfA1 LYS 27 HD2 -0.06 -0.07 0.14 -0.04 1.69 1.65 1iyfA1 LYS 27 HD3 -0.12 -0.07 0.02 -0.04 1.68 1.47 1iyfA1 LYS 27 HE2 -0.04 0.21 -0.05 -0.04 2.99 3.06 1iyfA1 LYS 27 HE3 -0.05 -0.18 0.11 -0.04 2.99 2.82 1iyfA1 GLU 28 H 0.07 0.32 -0.59 -0.55 8.60 7.86 1iyfA1 GLU 28 HA 0.06 -0.05 0.37 -0.75 4.29 3.92 1iyfA1 GLU 28 HB2 0.09 0.19 0.25 -0.04 2.09 2.57 1iyfA1 GLU 28 HB3 0.05 -0.05 -0.02 -0.04 1.99 1.93 1iyfA1 GLU 28 HG2 0.12 -0.07 -0.02 -0.04 2.34 2.33 1iyfA1 GLU 28 HG3 0.10 -0.08 -0.05 -0.04 2.34 2.27 1iyfA1 VAL 29 H 0.05 0.59 0.01 -0.55 8.24 8.33 1iyfA1 VAL 29 HA 0.03 -0.01 0.35 -0.75 4.13 3.75 1iyfA1 VAL 29 HB 0.04 0.12 0.10 -0.04 2.12 2.34 1iyfA1 VAL 29 HG13 0.04 -0.03 -0.24 -0.04 0.97 0.70 1iyfA1 VAL 29 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.87 1iyfA1 VAL 30 H 0.05 0.54 -0.13 -0.55 8.24 8.16 1iyfA1 VAL 30 HA 0.06 0.01 0.32 -0.75 4.13 3.77 1iyfA1 VAL 30 HB 0.08 -0.04 0.03 -0.04 2.12 2.14 1iyfA1 VAL 30 HG13 0.06 0.04 -0.01 -0.04 0.97 1.01 1iyfA1 VAL 30 HG23 0.11 -0.02 -0.27 -0.04 0.95 0.72 1iyfA1 ALA 31 H 0.06 0.38 0.02 -0.55 8.40 8.32 1iyfA1 ALA 31 HA 0.09 -0.12 0.23 -0.75 4.34 3.79 1iyfA1 ALA 31 HB3 0.06 -0.12 -0.01 -0.04 1.41 1.30 1iyfA1 LYS 32 H 0.04 0.45 -0.44 -0.55 8.42 7.92 1iyfA1 LYS 32 HA 0.02 0.07 0.51 -0.75 4.32 4.17 1iyfA1 LYS 32 HB2 0.03 -0.01 0.14 -0.04 1.87 1.99 1iyfA1 LYS 32 HB3 0.02 0.03 0.18 -0.04 1.79 1.97 1iyfA1 LYS 32 HG2 -0.00 -0.01 -0.14 -0.04 1.46 1.27 1iyfA1 LYS 32 HG3 0.01 -0.08 0.02 -0.04 1.46 1.37 1iyfA1 LYS 32 HD2 0.02 -0.03 -0.06 -0.04 1.69 1.57 1iyfA1 LYS 32 HD3 0.00 0.00 -0.06 -0.04 1.68 1.59 1iyfA1 LYS 32 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 1iyfA1 LYS 32 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1iyfA1 ARG 33 H 0.01 0.55 0.03 -0.55 8.46 8.49 1iyfA1 ARG 33 HA -0.06 0.06 0.65 -0.75 4.34 4.23 1iyfA1 ARG 33 HB2 -0.02 0.10 0.10 -0.04 1.90 2.05 1iyfA1 ARG 33 HB3 -0.08 -0.08 0.15 -0.04 1.80 1.76 1iyfA1 ARG 33 HG2 -0.01 -0.06 -0.03 -0.04 1.67 1.53 1iyfA1 ARG 33 HG3 0.01 0.09 0.10 -0.04 1.67 1.83 1iyfA1 ARG 33 HD2 0.01 -0.05 0.02 -0.04 3.22 3.16 1iyfA1 ARG 33 HD3 0.00 -0.01 0.05 -0.04 3.22 3.22 1iyfA1 GLN 34 H 0.00 0.35 -0.41 -0.55 8.47 7.87 1iyfA1 GLN 34 HA -0.09 0.03 0.47 -0.75 4.36 4.01 1iyfA1 GLN 34 HB2 0.10 0.02 -0.27 -0.04 2.15 1.95 1iyfA1 GLN 34 HB3 0.11 0.00 -0.12 -0.04 2.02 1.97 1iyfA1 GLN 34 HG2 0.35 0.01 -0.23 -0.04 2.40 2.49 1iyfA1 GLN 34 HG3 0.23 0.01 0.03 -0.04 2.39 2.61 1iyfA1 GLN 34 HE21 0.36 -0.04 -0.17 -0.04 6.97 7.07 1iyfA1 GLN 34 HE22 0.19 0.04 -0.06 -0.04 7.69 7.82 1iyfA1 GLY 35 H -0.05 0.25 -0.55 -0.55 8.43 7.53 1iyfA1 GLY 35 HA2 -0.06 0.02 0.29 -0.51 4.01 3.75 1iyfA1 GLY 35 HA3 -0.15 -0.01 0.42 -0.51 4.01 3.76 1iyfA1 VAL 36 H 0.05 0.42 -0.01 -0.55 8.24 8.15 1iyfA1 VAL 36 HA 0.11 0.06 0.61 -0.75 4.13 4.16 1iyfA1 VAL 36 HB 0.16 0.08 0.03 -0.04 2.12 2.34 1iyfA1 VAL 36 HG13 0.31 0.01 -0.60 -0.04 0.97 0.64 1iyfA1 VAL 36 HG23 0.13 -0.01 -0.14 -0.04 0.95 0.88 1iyfA1 PRO 37 HA 0.04 0.10 0.33 -0.51 4.44 4.40 1iyfA1 PRO 37 HB2 0.04 -0.40 0.22 -0.04 2.28 2.10 1iyfA1 PRO 37 HB3 0.04 0.10 0.14 -0.04 2.02 2.26 1iyfA1 PRO 37 HG2 0.06 -0.02 -0.18 -0.04 2.03 1.85 1iyfA1 PRO 37 HG3 0.05 -0.00 0.08 -0.04 2.03 2.11 1iyfA1 PRO 37 HD2 0.10 0.25 0.14 -0.04 3.68 4.13 1iyfA1 PRO 37 HD3 0.07 0.14 0.13 -0.04 3.65 3.95 1iyfA1 ALA 38 H 0.04 -0.02 0.10 -0.55 8.40 7.98 1iyfA1 ALA 38 HA 0.05 0.35 0.76 -0.75 4.34 4.74 1iyfA1 ALA 38 HB3 0.06 -0.03 0.03 -0.04 1.41 1.43 1iyfA1 ASP 39 H 0.03 0.08 0.07 -0.55 8.40 8.03 1iyfA1 ASP 39 HA -0.01 0.22 0.77 -0.75 4.63 4.86 1iyfA1 ASP 39 HB2 -0.14 0.06 0.15 -0.04 2.71 2.74 1iyfA1 ASP 39 HB3 -0.08 0.05 -0.05 -0.04 2.70 2.58 1iyfA1 GLN 40 H 0.02 -0.01 -0.17 -0.55 8.47 7.76 1iyfA1 GLN 40 HA -0.00 0.06 0.41 -0.75 4.36 4.08 1iyfA1 GLN 40 HB2 0.03 -0.07 0.14 -0.04 2.15 2.20 1iyfA1 GLN 40 HB3 0.03 -0.10 0.13 -0.04 2.02 2.04 1iyfA1 GLN 40 HG2 0.02 0.03 0.02 -0.04 2.40 2.43 1iyfA1 GLN 40 HG3 0.01 0.05 -0.15 -0.04 2.39 2.26 1iyfA1 GLN 40 HE21 0.01 -0.00 0.02 -0.04 6.97 6.96 1iyfA1 GLN 40 HE22 0.02 0.01 0.03 -0.04 7.69 7.71 1iyfA1 LEU 41 H 0.02 -0.11 -0.09 -0.55 8.37 7.64 1iyfA1 LEU 41 HA -0.01 0.15 0.55 -0.75 4.35 4.28 1iyfA1 LEU 41 HB2 0.01 -0.15 0.04 -0.04 1.64 1.49 1iyfA1 LEU 41 HB3 -0.02 0.22 0.34 -0.04 1.64 2.14 1iyfA1 LEU 41 HG -0.04 -0.01 0.14 -0.04 1.64 1.68 1iyfA1 LEU 41 HD13 -0.01 -0.02 -0.03 -0.04 0.93 0.83 1iyfA1 LEU 41 HD23 -0.07 0.00 -0.42 -0.04 0.89 0.36 1iyfA1 ARG 42 H -0.04 0.56 0.26 -0.55 8.46 8.68 1iyfA1 ARG 42 HA -0.02 0.16 0.90 -0.75 4.34 4.63 1iyfA1 ARG 42 HB2 -0.02 0.01 0.09 -0.04 1.90 1.93 1iyfA1 ARG 42 HB3 -0.01 -0.02 -0.02 -0.04 1.80 1.72 1iyfA1 ARG 42 HG2 -0.02 0.18 -0.09 -0.04 1.67 1.70 1iyfA1 ARG 42 HG3 -0.02 -0.01 -0.11 -0.04 1.67 1.49 1iyfA1 ARG 42 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.14 1iyfA1 ARG 42 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 1iyfA1 VAL 43 H 0.01 0.19 0.16 -0.55 8.24 8.05 1iyfA1 VAL 43 HA 0.01 -0.17 1.05 -0.75 4.13 4.27 1iyfA1 VAL 43 HB 0.04 -0.01 -0.02 -0.04 2.12 2.08 1iyfA1 VAL 43 HG13 0.06 0.01 -0.08 -0.04 0.97 0.92 1iyfA1 VAL 43 HG23 0.02 -0.00 -0.31 -0.04 0.95 0.62 1iyfA1 ILE 44 H 0.08 0.40 0.38 -0.55 8.25 8.56 1iyfA1 ILE 44 HA 0.12 -0.04 0.91 -0.75 4.18 4.41 1iyfA1 ILE 44 HB 0.11 0.18 -0.02 -0.04 1.89 2.13 1iyfA1 ILE 44 HG12 0.06 -0.09 -0.12 -0.04 1.49 1.30 1iyfA1 ILE 44 HG13 0.04 -0.11 -0.64 -0.04 1.21 0.46 1iyfA1 ILE 44 HG23 0.07 0.00 -0.49 -0.04 0.93 0.48 1iyfA1 ILE 44 HD13 0.04 0.01 -0.14 -0.04 0.88 0.75 1iyfA1 PHE 45 H 0.17 0.72 0.21 -0.55 8.34 8.89 1iyfA1 PHE 45 HA 0.08 -0.24 1.01 -0.75 4.62 4.72 1iyfA1 PHE 45 HB2 0.05 -0.06 -0.09 -0.04 3.15 3.00 1iyfA1 PHE 45 HB3 0.03 0.10 -0.02 -0.04 3.06 3.14 1iyfA1 PHE 45 HD2 0.01 0.10 0.06 -0.04 7.28 7.41 1iyfA1 PHE 45 HE2 -0.04 -0.04 0.07 -0.04 7.38 7.33 1iyfA1 PHE 45 HZ -0.03 0.11 0.13 -0.04 7.32 7.48 1iyfA1 ALA 46 H -0.98 0.31 0.30 -0.55 8.40 7.48 1iyfA1 ALA 46 HA -0.50 0.06 0.37 -0.75 4.34 3.52 1iyfA1 ALA 46 HB3 -1.18 0.04 0.16 -0.04 1.41 0.38 1iyfA1 GLY 47 H -0.16 -0.06 -0.77 -0.55 8.43 6.89 1iyfA1 GLY 47 HA2 -0.07 -0.04 0.25 -0.51 4.01 3.64 1iyfA1 GLY 47 HA3 -0.09 0.12 0.55 -0.51 4.01 4.08 1iyfA1 LYS 48 H -0.10 0.55 -0.30 -0.55 8.42 8.02 1iyfA1 LYS 48 HA 0.20 0.08 0.79 -0.75 4.32 4.64 1iyfA1 LYS 48 HB2 0.33 -0.04 -0.06 -0.04 1.87 2.06 1iyfA1 LYS 48 HB3 0.01 0.05 0.02 -0.04 1.79 1.82 1iyfA1 LYS 48 HG2 0.01 0.19 0.05 -0.04 1.46 1.67 1iyfA1 LYS 48 HG3 0.13 -0.16 0.05 -0.04 1.46 1.44 1iyfA1 LYS 48 HD2 -0.08 -0.03 -0.03 -0.04 1.69 1.50 1iyfA1 LYS 48 HD3 -0.37 0.07 0.03 -0.04 1.68 1.37 1iyfA1 LYS 48 HE2 -0.19 0.00 -0.11 -0.04 2.99 2.66 1iyfA1 LYS 48 HE3 -0.30 -0.03 0.08 -0.04 2.99 2.70 1iyfA1 GLU 49 H 0.16 0.19 0.16 -0.55 8.60 8.56 1iyfA1 GLU 49 HA 0.10 0.01 0.52 -0.75 4.29 4.16 1iyfA1 GLU 49 HB2 0.06 0.05 0.08 -0.04 2.09 2.24 1iyfA1 GLU 49 HB3 0.07 -0.02 0.10 -0.04 1.99 2.10 1iyfA1 GLU 49 HG2 0.04 0.01 -0.18 -0.04 2.34 2.17 1iyfA1 GLU 49 HG3 0.05 0.04 0.04 -0.04 2.34 2.43 1iyfA1 LEU 50 H 0.09 0.46 0.41 -0.55 8.37 8.78 1iyfA1 LEU 50 HA 0.10 0.01 0.25 -0.75 4.35 3.96 1iyfA1 LEU 50 HB2 0.04 -0.14 0.10 -0.04 1.64 1.59 1iyfA1 LEU 50 HB3 0.05 0.17 0.22 -0.04 1.64 2.03 1iyfA1 LEU 50 HG 0.04 -0.09 -0.08 -0.04 1.64 1.48 1iyfA1 LEU 50 HD13 0.00 -0.02 0.10 -0.04 0.93 0.98 1iyfA1 LEU 50 HD23 0.01 0.05 0.16 -0.04 0.89 1.07 1iyfA1 ARG 51 H 0.16 0.15 -0.06 -0.55 8.46 8.16 1iyfA1 ARG 51 HA 0.12 0.22 1.07 -0.75 4.34 5.00 1iyfA1 ARG 51 HB2 0.37 0.33 -0.05 -0.04 1.90 2.51 1iyfA1 ARG 51 HB3 0.37 -0.52 0.08 -0.04 1.80 1.69 1iyfA1 ARG 51 HG2 0.22 -0.14 0.04 -0.04 1.67 1.75 1iyfA1 ARG 51 HG3 0.10 0.08 0.13 -0.04 1.67 1.94 1iyfA1 ARG 51 HD2 0.26 0.01 -0.06 -0.04 3.22 3.39 1iyfA1 ARG 51 HD3 -0.18 0.02 -0.00 -0.04 3.22 3.01 1iyfA1 ASN 52 H 0.09 0.31 0.16 -0.55 8.53 8.55 1iyfA1 ASN 52 HA 0.07 -0.05 0.41 -0.75 4.76 4.44 1iyfA1 ASN 52 HB2 0.07 0.02 0.21 -0.04 2.88 3.14 1iyfA1 ASN 52 HB3 0.07 0.04 0.15 -0.04 2.79 3.01 1iyfA1 ASN 52 HD21 0.06 0.05 0.04 -0.04 7.03 7.14 1iyfA1 ASN 52 HD22 0.06 0.05 0.01 -0.04 7.74 7.82 1iyfA1 ASP 53 H 0.13 0.06 -0.13 -0.55 8.40 7.91 1iyfA1 ASP 53 HA 0.07 0.14 0.89 -0.75 4.63 4.98 1iyfA1 ASP 53 HB2 0.09 -0.05 -0.01 -0.04 2.71 2.70 1iyfA1 ASP 53 HB3 0.12 0.13 -0.10 -0.04 2.70 2.81 1iyfA1 TRP 54 H 0.28 -0.16 -0.17 -0.55 7.97 7.38 1iyfA1 TRP 54 HA 0.03 0.33 0.62 -0.75 4.62 4.85 1iyfA1 TRP 54 HB2 0.02 -0.05 0.01 -0.04 3.23 3.17 1iyfA1 TRP 54 HB3 0.03 -0.01 -0.05 -0.04 3.23 3.17 1iyfA1 TRP 54 HD1 0.02 0.01 -0.01 -0.04 7.22 7.20 1iyfA1 TRP 54 HE1 0.02 0.02 0.01 -0.04 10.20 10.20 1iyfA1 TRP 54 HE3 0.03 -0.02 -0.22 -0.04 7.59 7.34 1iyfA1 TRP 54 HZ2 0.01 0.01 -0.00 -0.04 7.44 7.42 1iyfA1 TRP 54 HZ3 0.01 -0.04 -0.02 -0.04 7.13 7.05 1iyfA1 TRP 54 HH2 0.00 0.02 -0.01 -0.04 7.19 7.16 1iyfA1 THR 55 H 0.22 0.09 -0.09 -0.55 8.28 7.94 1iyfA1 THR 55 HA 0.05 0.29 0.83 -0.75 4.39 4.80 1iyfA1 THR 55 HB 0.20 -0.33 0.08 -0.04 4.32 4.22 1iyfA1 THR 55 HG23 0.26 0.08 -0.20 -0.04 1.22 1.31 1iyfA1 VAL 56 H 0.07 0.20 -0.23 -0.55 8.24 7.73 1iyfA1 VAL 56 HA -0.10 0.02 0.04 -0.75 4.13 3.34 1iyfA1 VAL 56 HB -0.03 -0.14 -0.07 -0.04 2.12 1.85 1iyfA1 VAL 56 HG13 0.05 -0.03 -0.23 -0.04 0.97 0.72 1iyfA1 VAL 56 HG23 0.01 0.21 0.02 -0.04 0.95 1.16 1iyfA1 GLN 57 H -0.05 0.13 0.04 -0.55 8.47 8.04 1iyfA1 GLN 57 HA -0.11 0.12 0.48 -0.75 4.36 4.10 1iyfA1 GLN 57 HB2 -0.03 -0.02 0.10 -0.04 2.15 2.15 1iyfA1 GLN 57 HB3 -0.04 0.13 -0.02 -0.04 2.02 2.05 1iyfA1 GLN 57 HG2 -0.11 -0.09 -0.08 -0.04 2.40 2.08 1iyfA1 GLN 57 HG3 -0.05 -0.00 0.01 -0.04 2.39 2.31 1iyfA1 GLN 57 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.87 1iyfA1 GLN 57 HE22 -0.03 0.04 -0.07 -0.04 7.69 7.59 1iyfA1 ASN 58 H -0.01 -0.02 -0.09 -0.55 8.53 7.86 1iyfA1 ASN 58 HA -0.01 0.11 0.32 -0.75 4.76 4.43 1iyfA1 ASN 58 HB2 0.02 -0.10 0.13 -0.04 2.88 2.89 1iyfA1 ASN 58 HB3 0.04 0.01 0.11 -0.04 2.79 2.91 1iyfA1 ASN 58 HD21 0.02 -0.06 0.04 -0.04 7.03 6.99 1iyfA1 ASN 58 HD22 0.03 0.01 0.03 -0.04 7.74 7.78 1iyfA1 CYS 59 H -0.04 -0.23 -1.59 -0.55 8.50 6.09 1iyfA1 CYS 59 HA -0.16 0.16 0.32 -0.75 4.58 4.14 1iyfA1 CYS 59 HB2 -0.06 -0.42 -1.93 -0.04 2.97 0.52 1iyfA1 CYS 59 HB3 -0.03 0.46 -0.85 -0.04 2.97 2.51 1iyfA1 ASP 60 H -0.02 0.29 -0.24 -0.55 8.40 7.89 1iyfA1 ASP 60 HA -0.02 0.11 0.38 -0.75 4.63 4.35 1iyfA1 ASP 60 HB2 -0.08 0.18 -0.20 -0.04 2.71 2.57 1iyfA1 ASP 60 HB3 0.03 -0.05 0.08 -0.04 2.70 2.72 1iyfA1 LEU 61 H -0.04 0.33 0.13 -0.55 8.37 8.24 1iyfA1 LEU 61 HA -0.04 0.17 1.01 -0.75 4.35 4.74 1iyfA1 LEU 61 HB2 -0.11 -0.07 0.06 -0.04 1.64 1.48 1iyfA1 LEU 61 HB3 -0.15 0.05 -0.03 -0.04 1.64 1.48 1iyfA1 LEU 61 HG -0.27 -0.20 -0.88 -0.04 1.64 0.25 1iyfA1 LEU 61 HD13 -0.68 -0.05 -0.11 -0.04 0.93 0.05 1iyfA1 LEU 61 HD23 -0.49 -0.01 -0.35 -0.04 0.89 -0.01 1iyfA1 ASP 62 H -0.01 0.10 0.07 -0.55 8.40 8.01 1iyfA1 ASP 62 HA -0.01 0.25 0.82 -0.75 4.63 4.94 1iyfA1 ASP 62 HB2 0.01 0.07 -0.06 -0.04 2.71 2.69 1iyfA1 ASP 62 HB3 0.01 0.01 -0.11 -0.04 2.70 2.58 1iyfA1 GLN 63 H 0.00 0.19 0.11 -0.55 8.47 8.22 1iyfA1 GLN 63 HA -0.00 0.03 0.39 -0.75 4.36 4.03 1iyfA1 GLN 63 HB2 0.01 0.05 0.06 -0.04 2.15 2.22 1iyfA1 GLN 63 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 1iyfA1 GLN 63 HG2 0.00 -0.01 0.13 -0.04 2.40 2.48 1iyfA1 GLN 63 HG3 0.00 0.05 0.06 -0.04 2.39 2.46 1iyfA1 GLN 63 HE21 -0.00 0.03 0.04 -0.04 6.97 6.99 1iyfA1 GLN 63 HE22 -0.00 0.04 0.01 -0.04 7.69 7.69 1iyfA1 GLN 64 H 0.02 0.03 -0.25 -0.55 8.47 7.72 1iyfA1 GLN 64 HA 0.07 0.51 1.09 -0.75 4.36 5.27 1iyfA1 GLN 64 HB2 0.07 0.03 0.09 -0.04 2.15 2.30 1iyfA1 GLN 64 HB3 0.06 0.02 0.02 -0.04 2.02 2.09 1iyfA1 GLN 64 HG2 0.02 -0.05 0.04 -0.04 2.40 2.37 1iyfA1 GLN 64 HG3 0.02 -0.05 0.15 -0.04 2.39 2.47 1iyfA1 GLN 64 HE21 0.00 -0.03 0.02 -0.04 6.97 6.92 1iyfA1 GLN 64 HE22 -0.00 0.02 0.01 -0.04 7.69 7.68 1iyfA1 SER 65 H 0.05 0.37 0.06 -0.55 8.46 8.39 1iyfA1 SER 65 HA 0.08 0.19 0.88 -0.75 4.49 4.88 1iyfA1 SER 65 HB2 -0.10 -0.05 -0.05 -0.04 3.95 3.71 1iyfA1 SER 65 HB3 -0.03 -0.04 0.14 -0.04 3.93 3.96 1iyfA1 ILE 66 H 0.32 0.23 0.21 -0.55 8.25 8.46 1iyfA1 ILE 66 HA 0.23 0.04 1.11 -0.75 4.18 4.81 1iyfA1 ILE 66 HB 0.10 0.08 0.06 -0.04 1.89 2.08 1iyfA1 ILE 66 HG12 -0.01 0.05 0.05 -0.04 1.49 1.55 1iyfA1 ILE 66 HG13 0.14 -0.07 0.28 -0.04 1.21 1.52 1iyfA1 ILE 66 HG23 -0.16 -0.00 -0.24 -0.04 0.93 0.49 1iyfA1 ILE 66 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.77 1iyfA1 VAL 67 H 0.25 0.55 0.27 -0.55 8.24 8.77 1iyfA1 VAL 67 HA 0.57 -0.07 1.14 -0.75 4.13 5.01 1iyfA1 VAL 67 HB 0.17 0.06 -0.00 -0.04 2.12 2.30 1iyfA1 VAL 67 HG13 0.22 -0.00 -0.32 -0.04 0.97 0.82 1iyfA1 VAL 67 HG23 -0.01 -0.09 -0.26 -0.04 0.95 0.55 1iyfA1 HIS 68 H 0.26 -0.06 0.23 -0.55 8.41 8.30 1iyfA1 HIS 68 HA 0.09 0.10 0.79 -0.75 4.63 4.86 1iyfA1 HIS 68 HB2 0.02 -0.15 -0.03 -0.04 3.26 3.05 1iyfA1 HIS 68 HB3 0.02 -0.03 -0.07 -0.04 3.20 3.09 1iyfA1 HIS 68 HD2 0.01 -0.02 -0.17 -0.04 6.97 6.74 1iyfA1 HIS 68 HE1 0.05 -0.00 -0.08 -0.04 7.75 7.68 1iyfA1 ILE 69 H -0.03 0.46 0.40 -0.55 8.25 8.53 1iyfA1 ILE 69 HA 0.03 -0.26 0.98 -0.75 4.18 4.17 1iyfA1 ILE 69 HB 0.06 0.21 0.10 -0.04 1.89 2.22 1iyfA1 ILE 69 HG12 0.08 0.02 -0.07 -0.04 1.49 1.48 1iyfA1 ILE 69 HG13 0.09 -0.02 -0.25 -0.04 1.21 0.98 1iyfA1 ILE 69 HG23 0.04 -0.05 -0.13 -0.04 0.93 0.75 1iyfA1 ILE 69 HD13 0.11 0.08 0.08 -0.04 0.88 1.10 1iyfA1 VAL 70 H -0.05 0.22 0.36 -0.55 8.24 8.22 1iyfA1 VAL 70 HA -0.43 0.04 1.05 -0.75 4.13 4.04 1iyfA1 VAL 70 HB -0.08 0.12 0.25 -0.04 2.12 2.36 1iyfA1 VAL 70 HG13 -0.19 -0.03 0.09 -0.04 0.97 0.80 1iyfA1 VAL 70 HG23 -0.08 -0.00 -0.18 -0.04 0.95 0.64 1iyfA1 GLN 71 H -0.15 0.16 -0.24 -0.55 8.47 7.68 1iyfA1 GLN 71 HA 0.00 -0.00 0.47 -0.75 4.36 4.08 1iyfA1 GLN 71 HB2 0.12 -0.02 -0.11 -0.04 2.15 2.10 1iyfA1 GLN 71 HB3 0.19 0.20 -0.20 -0.04 2.02 2.17 1iyfA1 GLN 71 HG2 0.05 -0.06 -0.16 -0.04 2.40 2.18 1iyfA1 GLN 71 HG3 0.09 0.06 -0.08 -0.04 2.39 2.42 1iyfA1 GLN 71 HE21 0.02 0.03 -0.34 -0.04 6.97 6.63 1iyfA1 GLN 71 HE22 0.02 -0.24 -0.38 -0.04 7.69 7.04 1iyfA1 ARG 72 H 0.08 -0.06 0.06 -0.55 8.46 7.99 1iyfA1 ARG 72 HA 0.09 0.10 0.43 -0.75 4.34 4.20 1iyfA1 ARG 72 HB2 0.07 -0.18 0.16 -0.04 1.90 1.91 1iyfA1 ARG 72 HB3 0.08 0.18 0.00 -0.04 1.80 2.02 1iyfA1 ARG 72 HG2 0.03 0.06 0.02 -0.04 1.67 1.74 1iyfA1 ARG 72 HG3 0.03 -0.16 -0.02 -0.04 1.67 1.48 1iyfA1 ARG 72 HD2 0.03 0.09 0.01 -0.04 3.22 3.30 1iyfA1 ARG 72 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1iyfA1 PRO 73 HA -0.14 0.05 0.34 -0.51 4.44 4.17 1iyfA1 PRO 73 HB2 -0.39 0.10 -0.07 -0.04 2.28 1.87 1iyfA1 PRO 73 HB3 -0.26 0.01 0.10 -0.04 2.02 1.83 1iyfA1 PRO 73 HG2 -0.04 0.00 0.02 -0.04 2.03 1.98 1iyfA1 PRO 73 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 1iyfA1 PRO 73 HD2 0.07 -0.01 0.22 -0.04 3.68 3.92 1iyfA1 PRO 73 HD3 0.22 0.21 0.21 -0.04 3.65 4.24 1iyfA1 TRP 74 H -0.64 0.07 0.14 -0.55 7.97 7.00 1iyfA1 TRP 74 HA -0.03 0.16 0.72 -0.75 4.62 4.72 1iyfA1 TRP 74 HB2 -0.07 -0.04 0.03 -0.04 3.23 3.11 1iyfA1 TRP 74 HB3 -0.07 0.31 0.11 -0.04 3.23 3.53 1iyfA1 TRP 74 HD1 -0.09 -0.08 -0.17 -0.04 7.22 6.84 1iyfA1 TRP 74 HE1 -0.14 -0.05 -0.00 -0.04 10.20 9.96 1iyfA1 TRP 74 HE3 -0.18 0.14 0.02 -0.04 7.59 7.53 1iyfA1 TRP 74 HZ2 -0.29 -0.04 -0.01 -0.04 7.44 7.05 1iyfA1 TRP 74 HZ3 -0.50 -0.02 -0.04 -0.04 7.13 6.52 1iyfA1 TRP 74 HH2 -0.43 -0.03 -0.04 -0.04 7.19 6.64 1iyfA1 ARG 75 H 0.12 0.22 0.13 -0.55 8.46 8.38 1iyfA1 ARG 75 HA -0.04 0.10 0.91 -0.75 4.34 4.56 1iyfA1 ARG 75 HB2 0.02 -0.01 0.12 -0.04 1.90 1.98 1iyfA1 ARG 75 HB3 0.01 0.07 0.07 -0.04 1.80 1.92 1iyfA1 ARG 75 HG2 -0.02 -0.01 -0.02 -0.04 1.67 1.58 1iyfA1 ARG 75 HG3 -0.07 0.02 -0.05 -0.04 1.67 1.54 1iyfA1 ARG 75 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 1iyfA1 ARG 75 HD3 -0.03 -0.04 -0.05 -0.04 3.22 3.06 1iyfA1 LYS 76 H 0.07 0.13 -0.01 -0.55 8.42 8.06 1iyfA1 LYS 76 HA 0.09 0.12 0.17 -0.75 4.32 3.94 1iyfA1 LYS 76 HB2 0.05 -0.01 0.08 -0.04 1.87 1.95 1iyfA1 LYS 76 HB3 0.05 0.01 0.06 -0.04 1.79 1.87 1iyfA1 LYS 76 HG2 0.15 0.04 -0.03 -0.04 1.46 1.58 1iyfA1 LYS 76 HG3 0.19 0.03 0.01 -0.04 1.46 1.66 1iyfA1 LYS 76 HD2 0.08 -0.01 0.01 -0.04 1.69 1.73 1iyfA1 LYS 76 HD3 0.05 -0.01 0.01 -0.04 1.68 1.69 1iyfA1 LYS 76 HE2 0.10 0.03 -0.01 -0.04 2.99 3.06 1iyfA1 LYS 76 HE3 0.04 -0.02 -0.00 -0.04 2.99 2.97