============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. PHE 2 1.000 8.145 -2.962 0.775 -99.200 -91.000 HIS 3 0.900 5.785 0.806 -7.995 -99.200 -91.000 TYR 5 0.840 9.276 2.304 -1.156 -99.200 -91.000 TYR 14 0.840 19.308 7.961 8.090 -99.200 -91.000 TRP 23 1.040 19.524 18.762 19.085 -99.200 -91.000 TRP6 23 1.020 18.808 18.640 21.318 -99.200 -91.000 PHE 31 1.000 20.282 13.650 32.029 -99.200 -91.000 HIS 33 0.900 28.712 16.222 31.680 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlwA18 VAL 1 HA 0.01 -0.09 0.18 -0.75 4.13 3.48 2rlwA18 VAL 1 HB 0.00 -0.15 0.16 -0.04 2.12 2.09 2rlwA18 VAL 1 HG13 0.00 0.03 0.04 -0.04 0.97 1.01 2rlwA18 VAL 1 HG23 0.02 0.02 -0.03 -0.04 0.95 0.92 2rlwA18 PHE 2 H -0.07 0.07 0.11 -0.55 8.34 7.90 2rlwA18 PHE 2 HA -0.78 -0.03 0.31 -0.75 4.62 3.37 2rlwA18 PHE 2 HB2 -0.15 0.01 -0.50 -0.04 3.15 2.46 2rlwA18 PHE 2 HB3 -0.13 0.18 0.30 -0.04 3.06 3.38 2rlwA18 PHE 2 HD2 -0.16 -0.00 0.06 -0.04 7.28 7.13 2rlwA18 PHE 2 HE2 -0.04 -0.00 0.02 -0.04 7.38 7.31 2rlwA18 PHE 2 HZ -0.02 -0.00 0.02 -0.04 7.32 7.28 2rlwA18 HIS 3 H -0.03 -0.22 -0.19 -0.55 8.41 7.42 2rlwA18 HIS 3 HA 0.12 0.19 0.70 -0.75 4.63 4.88 2rlwA18 HIS 3 HB2 0.05 0.10 -0.02 -0.04 3.26 3.35 2rlwA18 HIS 3 HB3 0.04 0.06 -0.18 -0.04 3.20 3.07 2rlwA18 HIS 3 HD2 0.03 0.03 -0.05 -0.04 6.97 6.94 2rlwA18 HIS 3 HE1 0.03 -0.00 -0.06 -0.04 7.75 7.67 2rlwA18 ALA 4 H -0.11 0.03 0.10 -0.55 8.40 7.87 2rlwA18 ALA 4 HA -0.26 0.15 0.45 -0.75 4.34 3.93 2rlwA18 ALA 4 HB3 -0.12 0.01 0.10 -0.04 1.41 1.36 2rlwA18 TYR 5 H 0.31 -0.23 -0.44 -0.55 8.29 7.38 2rlwA18 TYR 5 HA -0.02 0.15 0.41 -0.75 4.56 4.35 2rlwA18 TYR 5 HB2 -0.01 0.00 0.05 -0.04 3.06 3.06 2rlwA18 TYR 5 HB3 -0.00 -0.08 0.03 -0.04 2.98 2.89 2rlwA18 TYR 5 HD2 -0.03 0.04 -0.31 -0.04 7.15 6.81 2rlwA18 TYR 5 HE2 -0.17 0.09 -0.11 -0.04 6.85 6.63 2rlwA18 SER 6 H -0.18 0.15 -0.01 -0.55 8.46 7.87 2rlwA18 SER 6 HA -0.45 0.25 0.79 -0.75 4.49 4.32 2rlwA18 SER 6 HB2 -0.10 -0.00 0.12 -0.04 3.95 3.92 2rlwA18 SER 6 HB3 -0.13 -0.08 0.05 -0.04 3.93 3.72 2rlwA18 ALA 7 H -0.89 0.34 0.06 -0.55 8.40 7.36 2rlwA18 ALA 7 HA -0.21 0.07 0.49 -0.75 4.34 3.93 2rlwA18 ALA 7 HB3 -0.19 0.07 0.09 -0.04 1.41 1.33 2rlwA18 ARG 8 H -0.19 0.15 -0.17 -0.55 8.46 7.70 2rlwA18 ARG 8 HA -0.05 0.11 0.38 -0.75 4.34 4.03 2rlwA18 ARG 8 HB2 -0.09 -0.01 0.06 -0.04 1.90 1.81 2rlwA18 ARG 8 HB3 -0.05 0.08 -0.02 -0.04 1.80 1.77 2rlwA18 ARG 8 HG2 -0.04 0.06 0.03 -0.04 1.67 1.69 2rlwA18 ARG 8 HG3 -0.03 0.01 0.06 -0.04 1.67 1.67 2rlwA18 ARG 8 HD2 -0.07 0.03 0.03 -0.04 3.22 3.17 2rlwA18 ARG 8 HD3 -0.04 0.06 0.01 -0.04 3.22 3.21 2rlwA18 GLY 9 H -0.11 0.28 -0.73 -0.55 8.43 7.33 2rlwA18 GLY 9 HA2 -0.03 0.19 0.76 -0.51 4.01 4.42 2rlwA18 GLY 9 HA3 -0.05 0.07 0.25 -0.51 4.01 3.78 2rlwA18 VAL 10 H -0.06 0.31 0.16 -0.55 8.24 8.09 2rlwA18 VAL 10 HA 0.02 0.12 0.49 -0.75 4.13 4.01 2rlwA18 VAL 10 HB -0.02 0.01 0.14 -0.04 2.12 2.21 2rlwA18 VAL 10 HG13 0.02 0.04 0.05 -0.04 0.97 1.04 2rlwA18 VAL 10 HG23 0.05 0.01 0.03 -0.04 0.95 1.00 2rlwA18 ARG 11 H 0.02 0.62 0.09 -0.55 8.46 8.64 2rlwA18 ARG 11 HA 0.26 0.08 0.46 -0.75 4.34 4.38 2rlwA18 ARG 11 HB2 0.28 0.00 0.03 -0.04 1.90 2.17 2rlwA18 ARG 11 HB3 0.08 0.02 0.12 -0.04 1.80 1.98 2rlwA18 ARG 11 HG2 0.02 -0.07 0.07 -0.04 1.67 1.65 2rlwA18 ARG 11 HG3 0.06 0.04 -0.12 -0.04 1.67 1.61 2rlwA18 ARG 11 HD2 -0.01 -0.00 -0.23 -0.04 3.22 2.94 2rlwA18 ARG 11 HD3 0.00 -0.01 -0.03 -0.04 3.22 3.14 2rlwA18 ASN 12 H 0.02 0.18 -0.50 -0.55 8.53 7.69 2rlwA18 ASN 12 HA -0.04 0.03 0.33 -0.75 4.76 4.32 2rlwA18 ASN 12 HB2 -0.01 0.05 0.14 -0.04 2.88 3.02 2rlwA18 ASN 12 HB3 -0.02 -0.00 0.00 -0.04 2.79 2.72 2rlwA18 ASN 12 HD21 -0.02 -0.02 0.05 -0.04 7.03 6.99 2rlwA18 ASN 12 HD22 -0.03 -0.02 0.06 -0.04 7.74 7.71 2rlwA18 ASN 13 H 0.04 0.24 -0.86 -0.55 8.53 7.40 2rlwA18 ASN 13 HA -0.01 0.11 0.67 -0.75 4.76 4.78 2rlwA18 ASN 13 HB2 0.04 0.21 0.20 -0.04 2.88 3.29 2rlwA18 ASN 13 HB3 0.03 -0.08 0.08 -0.04 2.79 2.78 2rlwA18 ASN 13 HD21 0.01 -0.03 0.01 -0.04 7.03 6.97 2rlwA18 ASN 13 HD22 0.02 -0.03 0.03 -0.04 7.74 7.72 2rlwA18 TYR 14 H 0.13 0.35 -0.22 -0.55 8.29 8.00 2rlwA18 TYR 14 HA 0.00 0.08 0.64 -0.75 4.56 4.53 2rlwA18 TYR 14 HB2 0.00 -0.03 0.11 -0.04 3.06 3.10 2rlwA18 TYR 14 HB3 -0.00 0.02 0.34 -0.04 2.98 3.29 2rlwA18 TYR 14 HD2 -0.01 -0.08 -0.04 -0.04 7.15 6.99 2rlwA18 TYR 14 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.73 2rlwA18 LYS 15 H -0.61 0.54 0.05 -0.55 8.42 7.86 2rlwA18 LYS 15 HA -0.91 0.04 0.35 -0.75 4.32 3.05 2rlwA18 LYS 15 HB2 -0.30 0.00 0.05 -0.04 1.87 1.59 2rlwA18 LYS 15 HB3 -0.69 -0.01 0.08 -0.04 1.79 1.14 2rlwA18 LYS 15 HG2 -0.24 -0.02 0.05 -0.04 1.46 1.21 2rlwA18 LYS 15 HG3 -0.23 0.06 -0.05 -0.04 1.46 1.21 2rlwA18 LYS 15 HD2 -0.13 -0.04 -0.00 -0.04 1.69 1.48 2rlwA18 LYS 15 HD3 -0.09 0.01 0.06 -0.04 1.68 1.62 2rlwA18 LYS 15 HE2 -0.12 0.02 -0.33 -0.04 2.99 2.53 2rlwA18 LYS 15 HE3 -0.10 -0.05 -0.12 -0.04 2.99 2.68 2rlwA18 SER 16 H -0.13 0.12 -1.02 -0.55 8.46 6.88 2rlwA18 SER 16 HA -0.06 0.09 0.50 -0.75 4.49 4.27 2rlwA18 SER 16 HB2 -0.03 0.11 0.06 -0.04 3.95 4.05 2rlwA18 SER 16 HB3 -0.00 0.02 -0.01 -0.04 3.93 3.90 2rlwA18 ALA 17 H 0.01 0.34 0.01 -0.55 8.40 8.21 2rlwA18 ALA 17 HA 0.04 0.03 0.44 -0.75 4.34 4.09 2rlwA18 ALA 17 HB3 0.05 0.02 0.14 -0.04 1.41 1.59 2rlwA18 VAL 18 H -0.04 0.18 -0.94 -0.55 8.24 6.89 2rlwA18 VAL 18 HA 0.02 0.03 0.50 -0.75 4.13 3.92 2rlwA18 VAL 18 HB -0.13 0.21 0.08 -0.04 2.12 2.24 2rlwA18 VAL 18 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 2rlwA18 VAL 18 HG23 0.16 -0.01 -0.09 -0.04 0.95 0.97 2rlwA18 GLY 19 H -0.01 0.45 -0.17 -0.55 8.43 8.16 2rlwA18 GLY 19 HA2 0.02 0.02 0.41 -0.51 4.01 3.94 2rlwA18 GLY 19 HA3 0.02 0.09 0.38 -0.51 4.01 4.00 2rlwA18 PRO 20 HA 0.38 0.08 0.57 -0.51 4.44 4.96 2rlwA18 PRO 20 HB2 0.44 0.00 0.01 -0.04 2.28 2.69 2rlwA18 PRO 20 HB3 0.36 0.03 0.10 -0.04 2.02 2.46 2rlwA18 PRO 20 HG2 0.11 0.07 0.08 -0.04 2.03 2.25 2rlwA18 PRO 20 HG3 0.12 0.03 0.06 -0.04 2.03 2.20 2rlwA18 PRO 20 HD2 0.04 0.00 -0.38 -0.04 3.68 3.30 2rlwA18 PRO 20 HD3 0.06 0.24 0.23 -0.04 3.65 4.14 2rlwA18 ALA 21 H -0.01 0.39 -0.46 -0.55 8.40 7.76 2rlwA18 ALA 21 HA -0.30 -0.04 0.40 -0.75 4.34 3.64 2rlwA18 ALA 21 HB3 -0.06 0.10 0.17 -0.04 1.41 1.58 2rlwA18 ASP 22 H -0.01 0.38 -0.69 -0.55 8.40 7.53 2rlwA18 ASP 22 HA -0.03 0.05 0.43 -0.75 4.63 4.32 2rlwA18 ASP 22 HB2 0.03 0.23 0.16 -0.04 2.71 3.09 2rlwA18 ASP 22 HB3 0.08 -0.00 -0.02 -0.04 2.70 2.72 2rlwA18 TRP 23 H 0.11 0.42 -0.13 -0.55 7.97 7.82 2rlwA18 TRP 23 HA 0.02 0.08 0.53 -0.75 4.62 4.48 2rlwA18 TRP 23 HB2 0.01 -0.02 0.10 -0.04 3.23 3.28 2rlwA18 TRP 23 HB3 0.01 0.00 0.20 -0.04 3.23 3.39 2rlwA18 TRP 23 HD1 0.00 -0.16 0.21 -0.04 7.22 7.23 2rlwA18 TRP 23 HE1 0.00 -0.02 -0.01 -0.04 10.20 10.13 2rlwA18 TRP 23 HE3 0.01 -0.06 -0.48 -0.04 7.59 7.01 2rlwA18 TRP 23 HZ2 -0.01 0.00 -0.01 -0.04 7.44 7.38 2rlwA18 TRP 23 HZ3 -0.01 -0.00 -0.04 -0.04 7.13 7.04 2rlwA18 TRP 23 HH2 -0.02 0.02 -0.02 -0.04 7.19 7.13 2rlwA18 VAL 24 H -1.62 0.51 0.04 -0.55 8.24 6.62 2rlwA18 VAL 24 HA -1.96 0.04 0.40 -0.75 4.13 1.85 2rlwA18 VAL 24 HB -1.49 0.06 0.12 -0.04 2.12 0.77 2rlwA18 VAL 24 HG13 -0.41 0.02 -0.08 -0.04 0.97 0.46 2rlwA18 VAL 24 HG23 -0.97 0.00 0.02 -0.04 0.95 -0.04 2rlwA18 ILE 25 H -0.34 0.71 -0.10 -0.55 8.25 7.98 2rlwA18 ILE 25 HA -0.12 -0.00 0.42 -0.75 4.18 3.73 2rlwA18 ILE 25 HB -0.13 0.24 0.20 -0.04 1.89 2.16 2rlwA18 ILE 25 HG12 -0.03 -0.00 0.02 -0.04 1.49 1.43 2rlwA18 ILE 25 HG13 -0.03 -0.06 0.10 -0.04 1.21 1.17 2rlwA18 ILE 25 HG23 -0.04 0.02 -0.02 -0.04 0.93 0.86 2rlwA18 ILE 25 HD13 -0.07 -0.00 0.03 -0.04 0.88 0.80 2rlwA18 SER 26 H -0.04 0.31 -0.62 -0.55 8.46 7.57 2rlwA18 SER 26 HA 0.05 -0.00 0.46 -0.75 4.49 4.25 2rlwA18 SER 26 HB2 0.08 0.03 0.19 -0.04 3.95 4.21 2rlwA18 SER 26 HB3 0.16 0.08 0.37 -0.04 3.93 4.50 2rlwA18 ALA 27 H 0.12 0.73 -0.00 -0.55 8.40 8.70 2rlwA18 ALA 27 HA 0.17 0.02 0.49 -0.75 4.34 4.27 2rlwA18 ALA 27 HB3 0.30 0.01 0.11 -0.04 1.41 1.79 2rlwA18 VAL 28 H -0.00 0.52 -0.26 -0.55 8.24 7.95 2rlwA18 VAL 28 HA 0.11 0.02 0.44 -0.75 4.13 3.95 2rlwA18 VAL 28 HB -0.01 0.15 0.23 -0.04 2.12 2.45 2rlwA18 VAL 28 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.89 2rlwA18 VAL 28 HG23 -0.12 -0.06 -0.08 -0.04 0.95 0.65 2rlwA18 ARG 29 H 0.07 0.60 -0.04 -0.55 8.46 8.54 2rlwA18 ARG 29 HA 0.08 0.04 0.47 -0.75 4.34 4.18 2rlwA18 ARG 29 HB2 0.06 -0.05 0.11 -0.04 1.90 1.98 2rlwA18 ARG 29 HB3 0.05 0.08 0.16 -0.04 1.80 2.05 2rlwA18 ARG 29 HG2 0.11 0.28 0.04 -0.04 1.67 2.07 2rlwA18 ARG 29 HG3 0.11 -0.07 -0.23 -0.04 1.67 1.43 2rlwA18 ARG 29 HD2 0.06 -0.01 0.10 -0.04 3.22 3.32 2rlwA18 ARG 29 HD3 0.05 -0.05 0.01 -0.04 3.22 3.18 2rlwA18 GLY 30 H 0.13 0.31 -0.43 -0.55 8.43 7.90 2rlwA18 GLY 30 HA2 0.42 0.04 0.49 -0.51 4.01 4.45 2rlwA18 GLY 30 HA3 0.17 0.05 0.32 -0.51 4.01 4.04 2rlwA18 PHE 31 H 0.18 0.60 -0.15 -0.55 8.34 8.42 2rlwA18 PHE 31 HA -0.18 0.02 0.56 -0.75 4.62 4.26 2rlwA18 PHE 31 HB2 -0.03 -0.08 0.11 -0.04 3.15 3.11 2rlwA18 PHE 31 HB3 -0.02 0.25 0.26 -0.04 3.06 3.51 2rlwA18 PHE 31 HD2 -0.02 0.06 0.02 -0.04 7.28 7.30 2rlwA18 PHE 31 HE2 -0.01 -0.03 -0.03 -0.04 7.38 7.27 2rlwA18 PHE 31 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.21 2rlwA18 ILE 32 H -0.01 0.32 -0.29 -0.55 8.25 7.72 2rlwA18 ILE 32 HA -0.53 0.02 0.39 -0.75 4.18 3.30 2rlwA18 ILE 32 HB 0.02 0.14 0.21 -0.04 1.89 2.22 2rlwA18 ILE 32 HG12 -0.04 -0.03 0.01 -0.04 1.49 1.39 2rlwA18 ILE 32 HG13 -0.11 -0.01 0.08 -0.04 1.21 1.13 2rlwA18 ILE 32 HG23 0.04 -0.01 -0.03 -0.04 0.93 0.89 2rlwA18 ILE 32 HD13 0.05 -0.02 -0.00 -0.04 0.88 0.87 2rlwA18 HIS 33 H -0.16 0.23 -0.39 -0.55 8.41 7.54 2rlwA18 HIS 33 HA -0.08 0.09 0.56 -0.75 4.63 4.44 2rlwA18 HIS 33 HB2 -0.03 -0.06 0.10 -0.04 3.26 3.23 2rlwA18 HIS 33 HB3 -0.03 -0.03 0.07 -0.04 3.20 3.16 2rlwA18 HIS 33 HD2 0.01 0.23 0.24 -0.04 6.97 7.41 2rlwA18 HIS 33 HE1 0.02 -0.11 -0.02 -0.04 7.75 7.59 2rlwA18 GLY 34 H -0.50 0.03 -0.77 -0.55 8.43 6.64 2rlwA18 GLY 34 HA2 -0.14 0.05 0.35 -0.51 4.01 3.77 2rlwA18 GLY 34 HA3 -0.23 0.00 0.20 -0.51 4.01 3.48