============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 12 0.840 -7.495 4.895 9.198 -99.200 -91.000 PHE 14 1.000 -2.867 11.543 8.618 -99.200 -91.000 HIS 19 0.900 -5.110 8.806 12.727 -99.200 -91.000 PHE 33 1.000 1.419 5.252 6.661 -99.200 -91.000 HIS 46 0.900 3.557 -1.375 14.736 -99.200 -91.000 PHE 48 1.000 2.624 -1.638 8.876 -99.200 -91.000 HIS 49 0.900 1.954 4.324 2.044 -99.200 -91.000 TRP 56 1.040 5.787 -7.208 5.049 -99.200 -91.000 TRP6 56 1.020 8.138 -7.191 4.851 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4jA18 GLY 1 HA2 0.00 -0.05 0.17 -0.51 4.01 3.61 1x4jA18 GLY 1 HA3 0.00 -0.04 0.20 -0.51 4.01 3.66 1x4jA18 SER 2 H 0.00 0.23 0.09 -0.55 8.46 8.24 1x4jA18 SER 2 HA 0.00 0.06 0.66 -0.75 4.49 4.46 1x4jA18 SER 2 HB2 0.00 -0.01 -0.04 -0.04 3.95 3.86 1x4jA18 SER 2 HB3 0.00 0.01 0.05 -0.04 3.93 3.95 1x4jA18 SER 3 H 0.00 0.11 0.13 -0.55 8.46 8.15 1x4jA18 SER 3 HA 0.01 0.03 0.42 -0.75 4.49 4.19 1x4jA18 SER 3 HB2 0.00 0.01 0.14 -0.04 3.95 4.07 1x4jA18 SER 3 HB3 0.01 -0.02 0.03 -0.04 3.93 3.91 1x4jA18 GLY 4 H 0.01 0.07 0.11 -0.55 8.43 8.07 1x4jA18 GLY 4 HA2 0.01 0.10 0.37 -0.51 4.01 3.98 1x4jA18 GLY 4 HA3 0.01 0.10 0.37 -0.51 4.01 3.97 1x4jA18 SER 5 H 0.01 0.10 0.09 -0.55 8.46 8.11 1x4jA18 SER 5 HA 0.01 0.03 0.50 -0.75 4.49 4.28 1x4jA18 SER 5 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 1x4jA18 SER 5 HB3 0.01 -0.01 0.14 -0.04 3.93 4.03 1x4jA18 SER 6 H 0.01 0.15 0.26 -0.55 8.46 8.33 1x4jA18 SER 6 HA 0.01 0.09 0.39 -0.75 4.49 4.23 1x4jA18 SER 6 HB2 0.01 0.07 0.18 -0.04 3.95 4.17 1x4jA18 SER 6 HB3 0.01 -0.05 0.18 -0.04 3.93 4.04 1x4jA18 GLY 7 H 0.02 0.10 -0.12 -0.55 8.43 7.88 1x4jA18 GLY 7 HA2 0.01 0.05 0.20 -0.51 4.01 3.76 1x4jA18 GLY 7 HA3 0.01 0.22 0.78 -0.51 4.01 4.52 1x4jA18 GLN 8 H 0.01 0.11 -0.10 -0.55 8.47 7.94 1x4jA18 GLN 8 HA 0.02 0.13 0.75 -0.75 4.36 4.50 1x4jA18 GLN 8 HB2 0.02 0.07 -0.00 -0.04 2.15 2.20 1x4jA18 GLN 8 HB3 0.01 0.00 0.01 -0.04 2.02 2.00 1x4jA18 GLN 8 HG2 0.01 0.01 -0.01 -0.04 2.40 2.37 1x4jA18 GLN 8 HG3 0.02 -0.09 0.07 -0.04 2.39 2.34 1x4jA18 GLN 8 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 1x4jA18 GLN 8 HE22 0.02 -0.02 -0.07 -0.04 7.69 7.58 1x4jA18 LEU 9 H 0.02 0.12 0.11 -0.55 8.37 8.08 1x4jA18 LEU 9 HA 0.03 0.11 0.45 -0.75 4.35 4.20 1x4jA18 LEU 9 HB2 0.03 -0.06 0.02 -0.04 1.64 1.59 1x4jA18 LEU 9 HB3 0.04 0.07 0.01 -0.04 1.64 1.71 1x4jA18 LEU 9 HG 0.03 0.04 -0.03 -0.04 1.64 1.64 1x4jA18 LEU 9 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.78 1x4jA18 LEU 9 HD23 0.04 0.03 -0.07 -0.04 0.89 0.85 1x4jA18 PRO 10 HA 0.05 0.06 0.45 -0.51 4.44 4.50 1x4jA18 PRO 10 HB2 0.15 0.01 -0.04 -0.04 2.28 2.37 1x4jA18 PRO 10 HB3 0.08 0.05 0.11 -0.04 2.02 2.21 1x4jA18 PRO 10 HG2 0.10 -0.09 0.19 -0.04 2.03 2.18 1x4jA18 PRO 10 HG3 0.08 0.07 0.11 -0.04 2.03 2.25 1x4jA18 PRO 10 HD2 0.05 0.11 0.24 -0.04 3.68 4.04 1x4jA18 PRO 10 HD3 0.05 0.16 0.22 -0.04 3.65 4.04 1x4jA18 SER 11 H 0.06 0.18 0.18 -0.55 8.46 8.34 1x4jA18 SER 11 HA -0.04 0.19 0.96 -0.75 4.49 4.85 1x4jA18 SER 11 HB2 0.03 0.01 0.13 -0.04 3.95 4.08 1x4jA18 SER 11 HB3 0.01 -0.05 -0.04 -0.04 3.93 3.81 1x4jA18 TYR 12 H -0.20 0.37 0.23 -0.55 8.29 8.13 1x4jA18 TYR 12 HA 0.00 0.08 0.60 -0.75 4.56 4.49 1x4jA18 TYR 12 HB2 0.00 0.04 0.06 -0.04 3.06 3.12 1x4jA18 TYR 12 HB3 0.01 0.04 -0.34 -0.04 2.98 2.65 1x4jA18 TYR 12 HD2 -0.00 0.11 -0.54 -0.04 7.15 6.68 1x4jA18 TYR 12 HE2 -0.04 -0.05 -0.16 -0.04 6.85 6.56 1x4jA18 ARG 13 H 0.17 0.16 0.12 -0.55 8.46 8.36 1x4jA18 ARG 13 HA 0.02 0.21 0.71 -0.75 4.34 4.53 1x4jA18 ARG 13 HB2 0.08 0.03 0.10 -0.04 1.90 2.07 1x4jA18 ARG 13 HB3 0.08 0.02 -0.04 -0.04 1.80 1.82 1x4jA18 ARG 13 HG2 0.03 -0.09 -0.39 -0.04 1.67 1.18 1x4jA18 ARG 13 HG3 0.05 -0.04 -0.08 -0.04 1.67 1.56 1x4jA18 ARG 13 HD2 0.04 0.05 -0.05 -0.04 3.22 3.22 1x4jA18 ARG 13 HD3 0.04 -0.00 -0.21 -0.04 3.22 3.01 1x4jA18 PHE 14 H 0.14 0.20 0.21 -0.55 8.34 8.33 1x4jA18 PHE 14 HA 0.03 -0.02 0.31 -0.75 4.62 4.19 1x4jA18 PHE 14 HB2 -0.10 -0.06 0.08 -0.04 3.15 3.02 1x4jA18 PHE 14 HB3 -0.02 0.05 0.02 -0.04 3.06 3.07 1x4jA18 PHE 14 HD2 -0.12 0.03 -0.12 -0.04 7.28 7.02 1x4jA18 PHE 14 HE2 -0.01 -0.04 -0.12 -0.04 7.38 7.16 1x4jA18 PHE 14 HZ 0.01 0.03 -0.13 -0.04 7.32 7.19 1x4jA18 ASN 15 H -1.40 0.09 0.08 -0.55 8.53 6.75 1x4jA18 ASN 15 HA -0.21 0.28 0.98 -0.75 4.76 5.06 1x4jA18 ASN 15 HB2 -0.26 -0.02 0.10 -0.04 2.88 2.65 1x4jA18 ASN 15 HB3 -0.18 -0.11 -0.00 -0.04 2.79 2.45 1x4jA18 ASN 15 HD21 -0.12 -0.08 -0.03 -0.04 7.03 6.77 1x4jA18 ASN 15 HD22 -0.05 -0.02 -0.02 -0.04 7.74 7.61 1x4jA18 PRO 16 HA 0.26 0.09 0.37 -0.51 4.44 4.65 1x4jA18 PRO 16 HB2 0.14 0.05 -0.05 -0.04 2.28 2.38 1x4jA18 PRO 16 HB3 0.37 0.01 0.06 -0.04 2.02 2.42 1x4jA18 PRO 16 HG2 0.07 0.00 0.07 -0.04 2.03 2.12 1x4jA18 PRO 16 HG3 0.15 0.02 0.05 -0.04 2.03 2.21 1x4jA18 PRO 16 HD2 -0.00 0.11 0.25 -0.04 3.68 4.00 1x4jA18 PRO 16 HD3 0.26 0.36 0.06 -0.04 3.65 4.30 1x4jA18 ASN 17 H -0.04 0.10 -0.17 -0.55 8.53 7.88 1x4jA18 ASN 17 HA 0.01 0.05 0.36 -0.75 4.76 4.43 1x4jA18 ASN 17 HB2 -0.01 -0.02 0.09 -0.04 2.88 2.90 1x4jA18 ASN 17 HB3 -0.03 -0.01 0.04 -0.04 2.79 2.74 1x4jA18 ASN 17 HD21 -0.02 0.03 -0.15 -0.04 7.03 6.84 1x4jA18 ASN 17 HD22 -0.01 -0.02 -0.08 -0.04 7.74 7.59 1x4jA18 ASN 18 H -0.08 0.08 -0.41 -0.55 8.53 7.57 1x4jA18 ASN 18 HA -0.01 0.07 0.40 -0.75 4.76 4.47 1x4jA18 ASN 18 HB2 -0.02 0.18 -0.03 -0.04 2.88 2.98 1x4jA18 ASN 18 HB3 -0.03 -0.09 -0.07 -0.04 2.79 2.55 1x4jA18 ASN 18 HD21 -0.01 0.01 0.00 -0.04 7.03 6.98 1x4jA18 ASN 18 HD22 -0.02 -0.02 -0.04 -0.04 7.74 7.62 1x4jA18 HIS 19 H 0.03 0.17 0.05 -0.55 8.41 8.11 1x4jA18 HIS 19 HA -0.16 0.19 0.92 -0.75 4.63 4.82 1x4jA18 HIS 19 HB2 -0.37 0.22 0.00 -0.04 3.26 3.07 1x4jA18 HIS 19 HB3 -0.04 0.04 -0.12 -0.04 3.20 3.04 1x4jA18 HIS 19 HD2 0.13 0.31 0.07 -0.04 6.97 7.44 1x4jA18 HIS 19 HE1 -0.31 0.06 -0.00 -0.04 7.75 7.45 1x4jA18 GLN 20 H -1.12 0.10 0.12 -0.55 8.47 7.02 1x4jA18 GLN 20 HA -0.17 0.13 0.45 -0.75 4.36 4.01 1x4jA18 GLN 20 HB2 -0.38 0.02 0.12 -0.04 2.15 1.88 1x4jA18 GLN 20 HB3 -0.37 -0.08 0.14 -0.04 2.02 1.67 1x4jA18 GLN 20 HG2 -0.14 0.01 -0.01 -0.04 2.40 2.23 1x4jA18 GLN 20 HG3 -0.11 0.00 -0.12 -0.04 2.39 2.11 1x4jA18 GLN 20 HE21 -0.06 -0.01 -0.02 -0.04 6.97 6.84 1x4jA18 GLN 20 HE22 -0.06 0.01 0.01 -0.04 7.69 7.60 1x4jA18 SER 21 H -0.24 0.08 0.04 -0.55 8.46 7.80 1x4jA18 SER 21 HA 0.01 0.26 0.93 -0.75 4.49 4.94 1x4jA18 SER 21 HB2 0.04 -0.03 0.04 -0.04 3.95 3.96 1x4jA18 SER 21 HB3 -0.01 0.09 -0.06 -0.04 3.93 3.91 1x4jA18 GLU 22 H 0.06 0.25 0.08 -0.55 8.60 8.44 1x4jA18 GLU 22 HA 0.19 0.17 0.61 -0.75 4.29 4.51 1x4jA18 GLU 22 HB2 0.08 0.03 0.15 -0.04 2.09 2.32 1x4jA18 GLU 22 HB3 0.08 0.06 0.04 -0.04 1.99 2.12 1x4jA18 GLU 22 HG2 0.04 -0.05 -0.06 -0.04 2.34 2.24 1x4jA18 GLU 22 HG3 0.04 0.01 -0.07 -0.04 2.34 2.28 1x4jA18 GLN 23 H 0.10 0.03 -0.61 -0.55 8.47 7.44 1x4jA18 GLN 23 HA 0.03 0.23 0.67 -0.75 4.36 4.54 1x4jA18 GLN 23 HB2 0.03 0.03 0.13 -0.04 2.15 2.30 1x4jA18 GLN 23 HB3 0.04 0.01 0.01 -0.04 2.02 2.03 1x4jA18 GLN 23 HG2 0.06 -0.05 -0.00 -0.04 2.40 2.37 1x4jA18 GLN 23 HG3 0.08 -0.01 -0.07 -0.04 2.39 2.35 1x4jA18 GLN 23 HE21 0.08 -0.10 0.16 -0.04 6.97 7.07 1x4jA18 GLN 23 HE22 0.19 0.05 0.09 -0.04 7.69 7.98 1x4jA18 THR 24 H 0.12 0.27 -0.65 -0.55 8.28 7.47 1x4jA18 THR 24 HA 0.24 0.05 0.60 -0.75 4.39 4.53 1x4jA18 THR 24 HB 0.42 -0.05 -0.02 -0.04 4.32 4.63 1x4jA18 THR 24 HG23 0.39 -0.01 -0.07 -0.04 1.22 1.49 1x4jA18 LEU 25 H 0.03 0.33 0.23 -0.55 8.37 8.41 1x4jA18 LEU 25 HA -0.65 0.10 0.69 -0.75 4.35 3.73 1x4jA18 LEU 25 HB2 -0.17 0.07 -0.36 -0.04 1.64 1.14 1x4jA18 LEU 25 HB3 -0.19 0.02 -0.11 -0.04 1.64 1.32 1x4jA18 LEU 25 HG -0.29 -0.07 -0.26 -0.04 1.64 0.98 1x4jA18 LEU 25 HD13 -0.13 0.02 -0.16 -0.04 0.93 0.63 1x4jA18 LEU 25 HD23 -0.19 -0.03 -0.52 -0.04 0.89 0.10 1x4jA18 CYS 26 H -0.67 0.45 0.01 -0.55 8.50 7.74 1x4jA18 CYS 26 HA -0.17 0.23 0.96 -0.75 4.58 4.85 1x4jA18 CYS 26 HB2 -0.69 0.06 0.08 -0.04 2.97 2.38 1x4jA18 CYS 26 HB3 -0.21 0.00 0.26 -0.04 2.97 2.98 1x4jA18 VAL 27 H -0.15 0.35 0.14 -0.55 8.24 8.04 1x4jA18 VAL 27 HA -0.12 0.12 0.33 -0.75 4.13 3.70 1x4jA18 VAL 27 HB -0.11 0.00 0.08 -0.04 2.12 2.05 1x4jA18 VAL 27 HG13 -0.08 -0.05 -0.28 -0.04 0.97 0.52 1x4jA18 VAL 27 HG23 -0.11 0.04 0.06 -0.04 0.95 0.90 1x4jA18 VAL 28 H 0.01 -0.08 -0.41 -0.55 8.24 7.21 1x4jA18 VAL 28 HA -0.26 0.19 0.45 -0.75 4.13 3.76 1x4jA18 VAL 28 HB 0.06 -0.19 0.14 -0.04 2.12 2.10 1x4jA18 VAL 28 HG13 0.02 0.03 -0.08 -0.04 0.97 0.91 1x4jA18 VAL 28 HG23 -0.09 -0.03 0.04 -0.04 0.95 0.83 1x4jA18 CYS 29 H 0.02 -0.03 -0.01 -0.55 8.50 7.93 1x4jA18 CYS 29 HA -0.00 0.26 0.71 -0.75 4.58 4.79 1x4jA18 CYS 29 HB2 0.01 0.08 0.13 -0.04 2.97 3.15 1x4jA18 CYS 29 HB3 0.04 -0.04 0.05 -0.04 2.97 2.97 1x4jA18 MET 30 H -0.07 0.09 -0.68 -0.55 8.47 7.27 1x4jA18 MET 30 HA -0.11 0.01 0.22 -0.75 4.52 3.89 1x4jA18 MET 30 HB2 -0.05 0.05 -0.26 -0.04 2.15 1.86 1x4jA18 MET 30 HB3 -0.07 -0.04 0.17 -0.04 2.03 2.05 1x4jA18 MET 30 HG2 -0.07 0.15 -0.02 -0.04 2.63 2.65 1x4jA18 MET 30 HG3 -0.05 0.00 -0.05 -0.04 2.56 2.43 1x4jA18 MET 30 HE3 -0.09 -0.01 -0.02 -0.04 2.10 1.93 1x4jA18 CYS 31 H -0.15 0.12 -0.18 -0.55 8.50 7.74 1x4jA18 CYS 31 HA -0.12 0.19 0.81 -0.75 4.58 4.70 1x4jA18 CYS 31 HB2 -0.01 -0.17 -0.10 -0.04 2.97 2.65 1x4jA18 CYS 31 HB3 -0.05 0.03 -0.05 -0.04 2.97 2.87 1x4jA18 ASP 32 H -0.17 0.20 0.12 -0.55 8.40 8.00 1x4jA18 ASP 32 HA -0.56 -0.02 0.63 -0.75 4.63 3.93 1x4jA18 ASP 32 HB2 -0.20 0.03 0.12 -0.04 2.71 2.62 1x4jA18 ASP 32 HB3 -0.15 -0.04 0.18 -0.04 2.70 2.65 1x4jA18 PHE 33 H -1.16 0.07 0.06 -0.55 8.34 6.76 1x4jA18 PHE 33 HA 0.06 -0.03 0.24 -0.75 4.62 4.13 1x4jA18 PHE 33 HB2 -0.28 0.13 -0.08 -0.04 3.15 2.88 1x4jA18 PHE 33 HB3 -0.15 -0.08 0.04 -0.04 3.06 2.83 1x4jA18 PHE 33 HD2 -0.99 0.02 -0.15 -0.04 7.28 6.12 1x4jA18 PHE 33 HE2 -0.32 -0.19 -0.24 -0.04 7.38 6.59 1x4jA18 PHE 33 HZ -0.39 0.48 -0.77 -0.04 7.32 6.60 1x4jA18 GLU 34 H 0.20 -0.01 0.07 -0.55 8.60 8.31 1x4jA18 GLU 34 HA -0.03 0.25 0.59 -0.75 4.29 4.34 1x4jA18 GLU 34 HB2 0.07 0.02 0.05 -0.04 2.09 2.19 1x4jA18 GLU 34 HB3 0.05 -0.08 -0.15 -0.04 1.99 1.77 1x4jA18 GLU 34 HG2 0.02 0.07 0.01 -0.04 2.34 2.40 1x4jA18 GLU 34 HG3 0.02 -0.20 0.10 -0.04 2.34 2.22 1x4jA18 SER 35 H 0.01 0.14 0.11 -0.55 8.46 8.18 1x4jA18 SER 35 HA 0.18 0.15 0.49 -0.75 4.49 4.56 1x4jA18 SER 35 HB2 0.07 -0.01 0.06 -0.04 3.95 4.03 1x4jA18 SER 35 HB3 0.17 0.03 0.04 -0.04 3.93 4.13 1x4jA18 ARG 36 H 0.07 -0.01 -0.16 -0.55 8.46 7.80 1x4jA18 ARG 36 HA 0.10 0.31 0.79 -0.75 4.34 4.79 1x4jA18 ARG 36 HB2 0.05 0.02 0.13 -0.04 1.90 2.05 1x4jA18 ARG 36 HB3 0.06 0.08 -0.07 -0.04 1.80 1.84 1x4jA18 ARG 36 HG2 0.04 -0.04 0.11 -0.04 1.67 1.74 1x4jA18 ARG 36 HG3 0.04 0.04 0.07 -0.04 1.67 1.77 1x4jA18 ARG 36 HD2 0.06 -0.10 -0.15 -0.04 3.22 2.99 1x4jA18 ARG 36 HD3 0.04 -0.01 0.02 -0.04 3.22 3.22 1x4jA18 GLN 37 H 0.09 0.30 -0.11 -0.55 8.47 8.21 1x4jA18 GLN 37 HA 0.04 0.19 0.74 -0.75 4.36 4.57 1x4jA18 GLN 37 HB2 0.10 -0.08 -0.06 -0.04 2.15 2.06 1x4jA18 GLN 37 HB3 0.07 0.04 0.04 -0.04 2.02 2.13 1x4jA18 GLN 37 HG2 0.05 -0.06 -0.68 -0.04 2.40 1.67 1x4jA18 GLN 37 HG3 0.06 -0.04 -0.07 -0.04 2.39 2.30 1x4jA18 GLN 37 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.90 1x4jA18 GLN 37 HE22 0.01 0.03 0.03 -0.04 7.69 7.71 1x4jA18 LEU 38 H 0.02 0.15 0.12 -0.55 8.37 8.12 1x4jA18 LEU 38 HA -0.05 0.13 0.42 -0.75 4.35 4.10 1x4jA18 LEU 38 HB2 0.00 0.03 0.09 -0.04 1.64 1.72 1x4jA18 LEU 38 HB3 -0.00 -0.07 0.12 -0.04 1.64 1.66 1x4jA18 LEU 38 HG -0.05 0.03 -0.13 -0.04 1.64 1.45 1x4jA18 LEU 38 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.72 1x4jA18 LEU 38 HD23 0.00 0.01 -0.05 -0.04 0.89 0.81 1x4jA18 LEU 39 H -0.26 0.53 0.37 -0.55 8.37 8.46 1x4jA18 LEU 39 HA -0.16 -0.15 1.15 -0.75 4.35 4.44 1x4jA18 LEU 39 HB2 -0.59 0.05 0.10 -0.04 1.64 1.16 1x4jA18 LEU 39 HB3 -0.78 0.12 0.12 -0.04 1.64 1.06 1x4jA18 LEU 39 HG -0.17 0.21 -0.12 -0.04 1.64 1.52 1x4jA18 LEU 39 HD13 -0.38 0.01 -0.03 -0.04 0.93 0.50 1x4jA18 LEU 39 HD23 -0.07 -0.00 -0.18 -0.04 0.89 0.60 1x4jA18 ARG 40 H -0.11 0.23 0.13 -0.55 8.46 8.16 1x4jA18 ARG 40 HA -0.10 0.36 0.94 -0.75 4.34 4.79 1x4jA18 ARG 40 HB2 0.04 -0.13 -0.14 -0.04 1.90 1.62 1x4jA18 ARG 40 HB3 0.04 0.06 -0.16 -0.04 1.80 1.70 1x4jA18 ARG 40 HG2 -0.02 0.21 -0.13 -0.04 1.67 1.69 1x4jA18 ARG 40 HG3 -0.00 -0.15 -0.12 -0.04 1.67 1.35 1x4jA18 ARG 40 HD2 0.03 -0.00 -0.10 -0.04 3.22 3.10 1x4jA18 ARG 40 HD3 0.02 0.02 -0.12 -0.04 3.22 3.10 1x4jA18 VAL 41 H 0.01 0.32 0.18 -0.55 8.24 8.20 1x4jA18 VAL 41 HA 0.13 0.18 1.11 -0.75 4.13 4.79 1x4jA18 VAL 41 HB 0.14 0.01 0.14 -0.04 2.12 2.38 1x4jA18 VAL 41 HG13 0.11 0.05 -0.22 -0.04 0.97 0.87 1x4jA18 VAL 41 HG23 0.13 -0.02 -0.13 -0.04 0.95 0.89 1x4jA18 LEU 42 H 0.39 0.47 0.28 -0.55 8.37 8.97 1x4jA18 LEU 42 HA 0.12 0.14 0.39 -0.75 4.35 4.25 1x4jA18 LEU 42 HB2 0.47 -0.06 0.13 -0.04 1.64 2.14 1x4jA18 LEU 42 HB3 0.17 0.02 0.07 -0.04 1.64 1.86 1x4jA18 LEU 42 HG -0.01 -0.00 -0.03 -0.04 1.64 1.56 1x4jA18 LEU 42 HD13 -0.32 -0.01 -0.02 -0.04 0.93 0.54 1x4jA18 LEU 42 HD23 -0.02 0.04 -0.04 -0.04 0.89 0.82 1x4jA18 PRO 43 HA 0.05 0.12 0.45 -0.51 4.44 4.54 1x4jA18 PRO 43 HB2 0.03 0.06 0.14 -0.04 2.28 2.47 1x4jA18 PRO 43 HB3 0.04 0.02 0.17 -0.04 2.02 2.20 1x4jA18 PRO 43 HG2 0.05 0.09 0.08 -0.04 2.03 2.21 1x4jA18 PRO 43 HG3 0.04 0.27 0.19 -0.04 2.03 2.49 1x4jA18 PRO 43 HD2 0.07 0.02 0.21 -0.04 3.68 3.94 1x4jA18 PRO 43 HD3 0.06 0.16 0.20 -0.04 3.65 4.03 1x4jA18 CYS 44 H 0.09 -0.06 -0.87 -0.55 8.50 7.11 1x4jA18 CYS 44 HA -0.01 0.26 0.76 -0.75 4.58 4.84 1x4jA18 CYS 44 HB2 -0.03 0.01 0.09 -0.04 2.97 3.00 1x4jA18 CYS 44 HB3 0.05 0.10 -0.04 -0.04 2.97 3.04 1x4jA18 ASN 45 H 0.02 0.33 -0.27 -0.55 8.53 8.05 1x4jA18 ASN 45 HA -0.00 0.04 0.24 -0.75 4.76 4.29 1x4jA18 ASN 45 HB2 -0.07 -0.00 -0.38 -0.04 2.88 2.39 1x4jA18 ASN 45 HB3 -0.17 0.11 0.37 -0.04 2.79 3.06 1x4jA18 ASN 45 HD21 -0.05 0.01 0.15 -0.04 7.03 7.09 1x4jA18 ASN 45 HD22 -0.02 -0.04 0.01 -0.04 7.74 7.65 1x4jA18 HIS 46 H 0.13 0.21 0.00 -0.55 8.41 8.21 1x4jA18 HIS 46 HA -0.04 0.22 0.91 -0.75 4.63 4.97 1x4jA18 HIS 46 HB2 0.33 -0.13 -0.05 -0.04 3.26 3.38 1x4jA18 HIS 46 HB3 -0.19 0.05 -0.03 -0.04 3.20 2.99 1x4jA18 HIS 46 HD2 -0.03 0.06 0.14 -0.04 6.97 7.09 1x4jA18 HIS 46 HE1 0.06 -0.02 -0.06 -0.04 7.75 7.69 1x4jA18 GLU 47 H -0.10 0.21 0.21 -0.55 8.60 8.37 1x4jA18 GLU 47 HA -0.10 0.15 0.79 -0.75 4.29 4.38 1x4jA18 GLU 47 HB2 0.09 -0.04 0.13 -0.04 2.09 2.23 1x4jA18 GLU 47 HB3 -0.48 0.01 -0.01 -0.04 1.99 1.48 1x4jA18 GLU 47 HG2 0.08 0.04 -0.11 -0.04 2.34 2.32 1x4jA18 GLU 47 HG3 0.08 0.01 -0.05 -0.04 2.34 2.34 1x4jA18 PHE 48 H -0.21 0.50 0.28 -0.55 8.34 8.35 1x4jA18 PHE 48 HA 0.24 0.06 0.73 -0.75 4.62 4.89 1x4jA18 PHE 48 HB2 -0.01 0.19 0.01 -0.04 3.15 3.30 1x4jA18 PHE 48 HB3 0.04 -0.20 0.18 -0.04 3.06 3.03 1x4jA18 PHE 48 HD2 -0.01 -0.09 -0.02 -0.04 7.28 7.12 1x4jA18 PHE 48 HE2 -0.04 -0.05 -0.05 -0.04 7.38 7.21 1x4jA18 PHE 48 HZ -0.11 -0.08 -0.04 -0.04 7.32 7.04 1x4jA18 HIS 49 H 0.37 0.08 0.23 -0.55 8.41 8.55 1x4jA18 HIS 49 HA 0.05 0.23 0.85 -0.75 4.63 5.00 1x4jA18 HIS 49 HB2 0.17 -0.04 0.29 -0.04 3.26 3.64 1x4jA18 HIS 49 HB3 0.10 -0.18 0.15 -0.04 3.20 3.23 1x4jA18 HIS 49 HD2 0.13 0.10 0.07 -0.04 6.97 7.23 1x4jA18 HIS 49 HE1 -0.04 0.14 -0.21 -0.04 7.75 7.60 1x4jA18 ALA 50 H 0.09 0.45 0.34 -0.55 8.40 8.73 1x4jA18 ALA 50 HA 0.04 0.09 0.26 -0.75 4.34 3.97 1x4jA18 ALA 50 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 1x4jA18 LYS 51 H 0.10 -0.06 -0.52 -0.55 8.42 7.38 1x4jA18 LYS 51 HA 0.04 0.23 0.67 -0.75 4.32 4.50 1x4jA18 LYS 51 HB2 0.02 0.08 0.01 -0.04 1.87 1.93 1x4jA18 LYS 51 HB3 0.01 0.05 0.04 -0.04 1.79 1.85 1x4jA18 LYS 51 HG2 0.01 -0.16 0.09 -0.04 1.46 1.36 1x4jA18 LYS 51 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 1x4jA18 LYS 51 HD2 -0.07 0.04 0.02 -0.04 1.69 1.64 1x4jA18 LYS 51 HD3 -0.22 -0.00 0.03 -0.04 1.68 1.45 1x4jA18 LYS 51 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1x4jA18 LYS 51 HE3 -0.05 0.04 -0.00 -0.04 2.99 2.94 1x4jA18 CYS 52 H 0.14 -0.03 0.03 -0.55 8.50 8.09 1x4jA18 CYS 52 HA 0.11 0.12 0.41 -0.75 4.58 4.46 1x4jA18 CYS 52 HB2 0.24 -0.18 0.31 -0.04 2.97 3.30 1x4jA18 CYS 52 HB3 0.13 0.05 0.09 -0.04 2.97 3.20 1x4jA18 VAL 53 H 0.16 0.25 0.06 -0.55 8.24 8.16 1x4jA18 VAL 53 HA 0.06 -0.01 0.34 -0.75 4.13 3.77 1x4jA18 VAL 53 HB 0.07 -0.14 0.03 -0.04 2.12 2.03 1x4jA18 VAL 53 HG13 0.07 -0.03 -0.28 -0.04 0.97 0.69 1x4jA18 VAL 53 HG23 -0.14 0.01 -0.04 -0.04 0.95 0.74 1x4jA18 ASP 54 H 0.09 0.09 -0.99 -0.55 8.40 7.04 1x4jA18 ASP 54 HA 0.05 0.05 0.36 -0.75 4.63 4.33 1x4jA18 ASP 54 HB2 0.05 0.25 0.23 -0.04 2.71 3.20 1x4jA18 ASP 54 HB3 0.05 0.02 0.18 -0.04 2.70 2.91 1x4jA18 LYS 55 H 0.09 0.46 0.12 -0.55 8.42 8.53 1x4jA18 LYS 55 HA 0.04 0.06 0.45 -0.75 4.32 4.11 1x4jA18 LYS 55 HB2 0.11 0.02 0.19 -0.04 1.87 2.14 1x4jA18 LYS 55 HB3 0.07 -0.02 0.02 -0.04 1.79 1.83 1x4jA18 LYS 55 HG2 0.03 0.01 0.04 -0.04 1.46 1.51 1x4jA18 LYS 55 HG3 0.05 0.04 0.07 -0.04 1.46 1.58 1x4jA18 LYS 55 HD2 0.04 -0.05 -0.01 -0.04 1.69 1.63 1x4jA18 LYS 55 HD3 0.05 0.01 0.01 -0.04 1.68 1.70 1x4jA18 LYS 55 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 1x4jA18 LYS 55 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 1x4jA18 TRP 56 H 0.25 0.56 -0.10 -0.55 7.97 8.13 1x4jA18 TRP 56 HA -0.02 0.01 0.41 -0.75 4.62 4.27 1x4jA18 TRP 56 HB2 -0.02 -0.08 0.04 -0.04 3.23 3.13 1x4jA18 TRP 56 HB3 -0.06 0.00 0.15 -0.04 3.23 3.27 1x4jA18 TRP 56 HD1 -0.13 0.02 -0.01 -0.04 7.22 7.05 1x4jA18 TRP 56 HE1 -0.07 0.43 0.02 -0.04 10.20 10.53 1x4jA18 TRP 56 HE3 -0.00 -0.02 0.02 -0.04 7.59 7.54 1x4jA18 TRP 56 HZ2 -0.01 -0.00 -0.13 -0.04 7.44 7.25 1x4jA18 TRP 56 HZ3 0.00 0.02 0.00 -0.04 7.13 7.12 1x4jA18 TRP 56 HH2 -0.00 0.03 -0.02 -0.04 7.19 7.15 1x4jA18 LEU 57 H 0.22 0.55 0.01 -0.55 8.37 8.60 1x4jA18 LEU 57 HA -0.07 0.26 0.34 -0.75 4.35 4.12 1x4jA18 LEU 57 HB2 0.03 0.15 0.07 -0.04 1.64 1.85 1x4jA18 LEU 57 HB3 0.00 -0.04 -0.04 -0.04 1.64 1.53 1x4jA18 LEU 57 HG 0.12 0.05 0.12 -0.04 1.64 1.89 1x4jA18 LEU 57 HD13 0.03 -0.04 -0.10 -0.04 0.93 0.78 1x4jA18 LEU 57 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.86 1x4jA18 LYS 58 H -0.04 0.16 -1.01 -0.55 8.42 6.98 1x4jA18 LYS 58 HA -0.06 0.00 0.39 -0.75 4.32 3.90 1x4jA18 LYS 58 HB2 -0.02 0.06 0.16 -0.04 1.87 2.02 1x4jA18 LYS 58 HB3 -0.05 0.05 0.11 -0.04 1.79 1.86 1x4jA18 LYS 58 HG2 -0.04 -0.02 0.01 -0.04 1.46 1.36 1x4jA18 LYS 58 HG3 -0.03 -0.04 0.07 -0.04 1.46 1.41 1x4jA18 LYS 58 HD2 -0.01 0.00 0.04 -0.04 1.69 1.67 1x4jA18 LYS 58 HD3 -0.02 -0.06 0.01 -0.04 1.68 1.57 1x4jA18 LYS 58 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 1x4jA18 LYS 58 HE3 -0.00 0.10 -0.00 -0.04 2.99 3.04 1x4jA18 ALA 59 H -0.24 0.48 0.09 -0.55 8.40 8.19 1x4jA18 ALA 59 HA -0.18 0.05 0.65 -0.75 4.34 4.10 1x4jA18 ALA 59 HB3 -0.32 -0.03 0.11 -0.04 1.41 1.13 1x4jA18 ASN 60 H -0.73 0.64 0.03 -0.55 8.53 7.92 1x4jA18 ASN 60 HA -0.29 0.14 0.89 -0.75 4.76 4.75 1x4jA18 ASN 60 HB2 -1.39 -0.01 0.03 -0.04 2.88 1.46 1x4jA18 ASN 60 HB3 -0.29 -0.06 -0.07 -0.04 2.79 2.33 1x4jA18 ASN 60 HD21 -2.15 -0.03 -0.07 -0.04 7.03 4.75 1x4jA18 ASN 60 HD22 -0.55 0.01 -0.10 -0.04 7.74 7.06 1x4jA18 ARG 61 H -0.13 0.17 0.02 -0.55 8.46 7.97 1x4jA18 ARG 61 HA -0.05 0.21 0.56 -0.75 4.34 4.30 1x4jA18 ARG 61 HB2 -0.02 -0.03 0.23 -0.04 1.90 2.04 1x4jA18 ARG 61 HB3 -0.05 0.16 0.11 -0.04 1.80 1.97 1x4jA18 ARG 61 HG2 -0.04 0.04 0.07 -0.04 1.67 1.70 1x4jA18 ARG 61 HG3 -0.05 -0.04 0.05 -0.04 1.67 1.59 1x4jA18 ARG 61 HD2 -0.00 -0.04 -0.18 -0.04 3.22 2.96 1x4jA18 ARG 61 HD3 -0.01 -0.04 0.11 -0.04 3.22 3.24 1x4jA18 THR 62 H 0.01 0.46 -0.94 -0.55 8.28 7.26 1x4jA18 THR 62 HA 0.08 0.05 0.57 -0.75 4.39 4.33 1x4jA18 THR 62 HB 0.11 -0.06 -0.23 -0.04 4.32 4.09 1x4jA18 THR 62 HG23 0.03 0.04 -0.25 -0.04 1.22 1.00 1x4jA18 CYS 63 H 0.12 0.21 -0.20 -0.55 8.50 8.08 1x4jA18 CYS 63 HA -0.01 0.20 0.51 -0.75 4.58 4.53 1x4jA18 CYS 63 HB2 0.12 0.20 0.05 -0.04 2.97 3.30 1x4jA18 CYS 63 HB3 0.14 -0.28 0.08 -0.04 2.97 2.86 1x4jA18 PRO 64 HA 0.03 0.16 0.31 -0.51 4.44 4.43 1x4jA18 PRO 64 HB2 -0.73 0.06 0.04 -0.04 2.28 1.60 1x4jA18 PRO 64 HB3 -2.37 0.09 0.08 -0.04 2.02 -0.22 1x4jA18 PRO 64 HG2 -0.33 -0.05 -0.04 -0.04 2.03 1.57 1x4jA18 PRO 64 HG3 -1.31 0.00 0.04 -0.04 2.03 0.72 1x4jA18 PRO 64 HD2 -0.59 0.01 0.20 -0.04 3.68 3.25 1x4jA18 PRO 64 HD3 -0.41 0.37 0.26 -0.04 3.65 3.82 1x4jA18 ILE 65 H 0.04 -0.14 -1.10 -0.55 8.25 6.50 1x4jA18 ILE 65 HA -0.05 0.29 0.93 -0.75 4.18 4.61 1x4jA18 ILE 65 HB -0.11 -0.14 0.08 -0.04 1.89 1.67 1x4jA18 ILE 65 HG12 -0.10 0.11 -0.15 -0.04 1.49 1.31 1x4jA18 ILE 65 HG13 0.22 -0.12 -0.22 -0.04 1.21 1.06 1x4jA18 ILE 65 HG23 -0.31 0.03 -0.08 -0.04 0.93 0.53 1x4jA18 ILE 65 HD13 -0.51 -0.01 0.02 -0.04 0.88 0.35 1x4jA18 CYS 66 H 0.17 0.01 0.04 -0.55 8.50 8.17 1x4jA18 CYS 66 HA 0.10 0.29 0.79 -0.75 4.58 5.01 1x4jA18 CYS 66 HB2 0.12 0.07 0.16 -0.04 2.97 3.29 1x4jA18 CYS 66 HB3 0.28 0.04 0.02 -0.04 2.97 3.27 1x4jA18 ARG 67 H 0.10 0.18 -0.35 -0.55 8.46 7.85 1x4jA18 ARG 67 HA 0.13 0.14 0.24 -0.75 4.34 4.10 1x4jA18 ARG 67 HB2 0.07 0.05 -0.31 -0.04 1.90 1.67 1x4jA18 ARG 67 HB3 0.08 -0.03 0.14 -0.04 1.80 1.94 1x4jA18 ARG 67 HG2 0.09 -0.02 -0.07 -0.04 1.67 1.63 1x4jA18 ARG 67 HG3 0.14 0.06 -0.07 -0.04 1.67 1.75 1x4jA18 ARG 67 HD2 0.09 0.01 -0.13 -0.04 3.22 3.15 1x4jA18 ARG 67 HD3 0.08 -0.01 -0.31 -0.04 3.22 2.94 1x4jA18 ALA 68 H 0.12 -0.17 -0.78 -0.55 8.40 7.02 1x4jA18 ALA 68 HA 0.06 0.14 0.68 -0.75 4.34 4.46 1x4jA18 ALA 68 HB3 0.07 0.01 0.02 -0.04 1.41 1.48 1x4jA18 ASP 69 H 0.04 0.19 0.18 -0.55 8.40 8.27 1x4jA18 ASP 69 HA 0.04 0.03 0.37 -0.75 4.63 4.32 1x4jA18 ASP 69 HB2 0.03 0.03 0.15 -0.04 2.71 2.87 1x4jA18 ASP 69 HB3 0.03 0.01 0.04 -0.04 2.70 2.74 1x4jA18 SER 70 H 0.04 0.21 0.20 -0.55 8.46 8.36 1x4jA18 SER 70 HA 0.04 0.09 0.63 -0.75 4.49 4.50 1x4jA18 SER 70 HB2 0.03 -0.02 -0.01 -0.04 3.95 3.91 1x4jA18 SER 70 HB3 0.04 -0.08 -0.01 -0.04 3.93 3.84 1x4jA18 GLY 71 H 0.02 0.12 0.03 -0.55 8.43 8.06 1x4jA18 GLY 71 HA2 0.01 0.05 0.27 -0.51 4.01 3.83 1x4jA18 GLY 71 HA3 0.02 0.11 0.41 -0.51 4.01 4.04 1x4jA18 PRO 72 HA -0.00 0.06 0.50 -0.51 4.44 4.49 1x4jA18 PRO 72 HB2 0.00 0.03 0.06 -0.04 2.28 2.34 1x4jA18 PRO 72 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1x4jA18 PRO 72 HG2 0.00 0.05 0.16 -0.04 2.03 2.20 1x4jA18 PRO 72 HG3 0.00 0.02 0.09 -0.04 2.03 2.11 1x4jA18 PRO 72 HD2 0.01 0.11 0.18 -0.04 3.68 3.94 1x4jA18 PRO 72 HD3 0.01 0.10 0.12 -0.04 3.65 3.84 1x4jA18 SER 73 H -0.01 0.30 0.32 -0.55 8.46 8.52 1x4jA18 SER 73 HA -0.00 0.10 0.57 -0.75 4.49 4.40 1x4jA18 SER 73 HB2 0.00 -0.15 0.07 -0.04 3.95 3.83 1x4jA18 SER 73 HB3 0.00 0.10 -0.35 -0.04 3.93 3.64 1x4jA18 SER 74 H -0.00 0.07 0.12 -0.55 8.46 8.09 1x4jA18 SER 74 HA -0.02 0.25 0.90 -0.75 4.49 4.87 1x4jA18 SER 74 HB2 -0.01 -0.00 0.05 -0.04 3.95 3.95 1x4jA18 SER 74 HB3 -0.01 -0.06 0.11 -0.04 3.93 3.93 1x4jA18 GLY 75 H -0.01 0.02 0.06 -0.55 8.43 7.96 1x4jA18 GLY 75 HA2 -0.01 0.11 0.18 -0.51 4.01 3.78 1x4jA18 GLY 75 HA3 -0.00 0.01 0.17 -0.51 4.01 3.69