============================================================================= 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 4.808 -0.410 4.798 -99.200 -91.000 HIS 3 0.900 9.950 -2.475 -3.945 -99.200 -91.000 TYR 5 0.840 5.288 5.328 0.189 -99.200 -91.000 TYR 14 0.840 19.668 8.239 7.481 -99.200 -91.000 TRP 23 1.040 18.955 18.389 19.050 -99.200 -91.000 TRP6 23 1.020 18.227 18.085 21.261 -99.200 -91.000 PHE 31 1.000 19.969 12.617 31.698 -99.200 -91.000 HIS 33 0.900 28.179 15.850 31.616 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlwA14 VAL 1 HA -0.20 0.00 0.17 -0.75 4.13 3.36 2rlwA14 VAL 1 HB 0.07 -0.09 -0.02 -0.04 2.12 2.04 2rlwA14 VAL 1 HG13 0.05 -0.07 0.09 -0.04 0.97 1.01 2rlwA14 VAL 1 HG23 -0.06 0.03 0.04 -0.04 0.95 0.92 2rlwA14 PHE 2 H 0.16 0.07 0.02 -0.55 8.34 8.04 2rlwA14 PHE 2 HA 0.09 0.14 0.61 -0.75 4.62 4.70 2rlwA14 PHE 2 HB2 0.06 -0.01 0.11 -0.04 3.15 3.27 2rlwA14 PHE 2 HB3 0.03 0.01 0.17 -0.04 3.06 3.23 2rlwA14 PHE 2 HD2 -0.00 -0.06 -0.04 -0.04 7.28 7.13 2rlwA14 PHE 2 HE2 -0.01 -0.03 -0.03 -0.04 7.38 7.27 2rlwA14 PHE 2 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.23 2rlwA14 HIS 3 H 0.30 -0.10 0.09 -0.55 8.41 8.15 2rlwA14 HIS 3 HA 0.11 0.11 0.42 -0.75 4.63 4.52 2rlwA14 HIS 3 HB2 0.10 0.26 0.21 -0.04 3.26 3.78 2rlwA14 HIS 3 HB3 0.09 -0.11 -0.14 -0.04 3.20 3.00 2rlwA14 HIS 3 HD2 0.04 0.03 0.05 -0.04 6.97 7.05 2rlwA14 HIS 3 HE1 0.02 0.01 -0.03 -0.04 7.75 7.70 2rlwA14 ALA 4 H 0.20 0.02 0.16 -0.55 8.40 8.24 2rlwA14 ALA 4 HA 0.15 0.15 0.48 -0.75 4.34 4.37 2rlwA14 ALA 4 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 2rlwA14 TYR 5 H 0.27 -0.22 -0.32 -0.55 8.29 7.47 2rlwA14 TYR 5 HA -0.01 0.13 0.36 -0.75 4.56 4.28 2rlwA14 TYR 5 HB2 0.00 -0.07 -0.13 -0.04 3.06 2.83 2rlwA14 TYR 5 HB3 -0.00 -0.01 -0.10 -0.04 2.98 2.83 2rlwA14 TYR 5 HD2 -0.04 -0.18 -0.12 -0.04 7.15 6.76 2rlwA14 TYR 5 HE2 -0.13 0.13 -0.01 -0.04 6.85 6.79 2rlwA14 SER 6 H 0.16 0.17 0.07 -0.55 8.46 8.32 2rlwA14 SER 6 HA 0.03 0.25 0.76 -0.75 4.49 4.77 2rlwA14 SER 6 HB2 0.06 0.01 0.20 -0.04 3.95 4.19 2rlwA14 SER 6 HB3 0.03 -0.06 0.07 -0.04 3.93 3.93 2rlwA14 ALA 7 H 0.02 0.46 0.13 -0.55 8.40 8.47 2rlwA14 ALA 7 HA 0.04 0.05 0.39 -0.75 4.34 4.07 2rlwA14 ALA 7 HB3 -0.00 0.06 0.08 -0.04 1.41 1.50 2rlwA14 ARG 8 H 0.02 0.15 -0.18 -0.55 8.46 7.89 2rlwA14 ARG 8 HA 0.03 0.11 0.37 -0.75 4.34 4.10 2rlwA14 ARG 8 HB2 0.01 -0.02 0.05 -0.04 1.90 1.90 2rlwA14 ARG 8 HB3 0.02 0.07 -0.02 -0.04 1.80 1.83 2rlwA14 ARG 8 HG2 0.01 0.05 0.03 -0.04 1.67 1.73 2rlwA14 ARG 8 HG3 0.02 0.02 0.06 -0.04 1.67 1.72 2rlwA14 ARG 8 HD2 0.00 0.02 0.03 -0.04 3.22 3.24 2rlwA14 ARG 8 HD3 0.01 0.06 0.01 -0.04 3.22 3.25 2rlwA14 GLY 9 H 0.04 0.34 -0.71 -0.55 8.43 7.55 2rlwA14 GLY 9 HA2 0.03 0.18 0.77 -0.51 4.01 4.48 2rlwA14 GLY 9 HA3 0.04 0.05 0.25 -0.51 4.01 3.84 2rlwA14 VAL 10 H 0.05 0.34 0.14 -0.55 8.24 8.22 2rlwA14 VAL 10 HA 0.04 0.11 0.46 -0.75 4.13 3.99 2rlwA14 VAL 10 HB 0.03 0.02 0.06 -0.04 2.12 2.19 2rlwA14 VAL 10 HG13 0.03 0.04 0.01 -0.04 0.97 1.01 2rlwA14 VAL 10 HG23 -0.02 0.01 -0.00 -0.04 0.95 0.90 2rlwA14 ARG 11 H 0.07 0.62 0.06 -0.55 8.46 8.67 2rlwA14 ARG 11 HA 0.26 0.08 0.45 -0.75 4.34 4.38 2rlwA14 ARG 11 HB2 0.29 -0.00 0.02 -0.04 1.90 2.17 2rlwA14 ARG 11 HB3 0.10 0.03 0.11 -0.04 1.80 1.99 2rlwA14 ARG 11 HG2 0.07 -0.06 0.06 -0.04 1.67 1.69 2rlwA14 ARG 11 HG3 0.09 0.03 -0.13 -0.04 1.67 1.62 2rlwA14 ARG 11 HD2 0.04 0.01 -0.20 -0.04 3.22 3.03 2rlwA14 ARG 11 HD3 0.04 -0.03 -0.04 -0.04 3.22 3.15 2rlwA14 ASN 12 H 0.06 0.18 -0.51 -0.55 8.53 7.72 2rlwA14 ASN 12 HA -0.02 0.03 0.33 -0.75 4.76 4.34 2rlwA14 ASN 12 HB2 0.02 0.05 0.13 -0.04 2.88 3.04 2rlwA14 ASN 12 HB3 0.00 -0.01 0.01 -0.04 2.79 2.75 2rlwA14 ASN 12 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.01 2rlwA14 ASN 12 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.73 2rlwA14 ASN 13 H 0.06 0.25 -0.86 -0.55 8.53 7.43 2rlwA14 ASN 13 HA 0.00 0.11 0.66 -0.75 4.76 4.78 2rlwA14 ASN 13 HB2 0.05 0.21 0.19 -0.04 2.88 3.29 2rlwA14 ASN 13 HB3 0.04 -0.08 0.07 -0.04 2.79 2.78 2rlwA14 ASN 13 HD21 0.02 -0.03 0.00 -0.04 7.03 6.98 2rlwA14 ASN 13 HD22 0.02 -0.03 0.03 -0.04 7.74 7.72 2rlwA14 TYR 14 H 0.14 0.35 -0.22 -0.55 8.29 8.01 2rlwA14 TYR 14 HA -0.00 0.08 0.64 -0.75 4.56 4.52 2rlwA14 TYR 14 HB2 -0.01 -0.02 0.10 -0.04 3.06 3.09 2rlwA14 TYR 14 HB3 -0.00 0.02 0.33 -0.04 2.98 3.29 2rlwA14 TYR 14 HD2 -0.01 -0.07 -0.04 -0.04 7.15 6.99 2rlwA14 TYR 14 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.72 2rlwA14 LYS 15 H -0.60 0.54 0.05 -0.55 8.42 7.86 2rlwA14 LYS 15 HA -0.91 0.04 0.35 -0.75 4.32 3.05 2rlwA14 LYS 15 HB2 -0.30 0.00 0.05 -0.04 1.87 1.59 2rlwA14 LYS 15 HB3 -0.68 -0.01 0.08 -0.04 1.79 1.15 2rlwA14 LYS 15 HG2 -0.23 -0.01 0.06 -0.04 1.46 1.23 2rlwA14 LYS 15 HG3 -0.21 0.08 -0.05 -0.04 1.46 1.23 2rlwA14 LYS 15 HD2 -0.12 -0.04 -0.00 -0.04 1.69 1.48 2rlwA14 LYS 15 HD3 -0.08 -0.00 0.06 -0.04 1.68 1.62 2rlwA14 LYS 15 HE2 -0.11 0.02 -0.28 -0.04 2.99 2.58 2rlwA14 LYS 15 HE3 -0.09 -0.05 -0.10 -0.04 2.99 2.70 2rlwA14 SER 16 H -0.13 0.13 -1.02 -0.55 8.46 6.89 2rlwA14 SER 16 HA -0.05 0.09 0.50 -0.75 4.49 4.28 2rlwA14 SER 16 HB2 -0.02 0.00 0.08 -0.04 3.95 3.97 2rlwA14 SER 16 HB3 -0.02 0.17 0.06 -0.04 3.93 4.10 2rlwA14 ALA 17 H 0.01 0.34 0.01 -0.55 8.40 8.21 2rlwA14 ALA 17 HA 0.04 0.03 0.44 -0.75 4.34 4.09 2rlwA14 ALA 17 HB3 0.05 0.03 0.14 -0.04 1.41 1.59 2rlwA14 VAL 18 H -0.04 0.18 -0.94 -0.55 8.24 6.89 2rlwA14 VAL 18 HA 0.02 0.03 0.50 -0.75 4.13 3.92 2rlwA14 VAL 18 HB -0.13 0.21 0.08 -0.04 2.12 2.24 2rlwA14 VAL 18 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.84 2rlwA14 VAL 18 HG23 0.16 -0.01 -0.09 -0.04 0.95 0.97 2rlwA14 GLY 19 H -0.01 0.45 -0.17 -0.55 8.43 8.15 2rlwA14 GLY 19 HA2 0.02 0.02 0.41 -0.51 4.01 3.94 2rlwA14 GLY 19 HA3 0.03 0.09 0.38 -0.51 4.01 4.00 2rlwA14 PRO 20 HA 0.38 0.08 0.57 -0.51 4.44 4.96 2rlwA14 PRO 20 HB2 0.44 0.00 0.01 -0.04 2.28 2.69 2rlwA14 PRO 20 HB3 0.36 0.03 0.10 -0.04 2.02 2.46 2rlwA14 PRO 20 HG2 0.11 0.07 0.08 -0.04 2.03 2.25 2rlwA14 PRO 20 HG3 0.12 0.03 0.06 -0.04 2.03 2.20 2rlwA14 PRO 20 HD2 0.04 0.00 -0.38 -0.04 3.68 3.30 2rlwA14 PRO 20 HD3 0.06 0.24 0.23 -0.04 3.65 4.14 2rlwA14 ALA 21 H -0.02 0.39 -0.47 -0.55 8.40 7.76 2rlwA14 ALA 21 HA -0.30 -0.04 0.39 -0.75 4.34 3.63 2rlwA14 ALA 21 HB3 -0.06 0.10 0.17 -0.04 1.41 1.58 2rlwA14 ASP 22 H -0.01 0.38 -0.69 -0.55 8.40 7.53 2rlwA14 ASP 22 HA -0.03 0.05 0.43 -0.75 4.63 4.32 2rlwA14 ASP 22 HB2 0.03 0.23 0.16 -0.04 2.71 3.09 2rlwA14 ASP 22 HB3 0.07 -0.00 -0.02 -0.04 2.70 2.72 2rlwA14 TRP 23 H 0.11 0.42 -0.13 -0.55 7.97 7.82 2rlwA14 TRP 23 HA 0.01 0.08 0.52 -0.75 4.62 4.48 2rlwA14 TRP 23 HB2 0.01 -0.02 0.10 -0.04 3.23 3.28 2rlwA14 TRP 23 HB3 0.01 0.00 0.19 -0.04 3.23 3.39 2rlwA14 TRP 23 HD1 0.00 -0.16 0.21 -0.04 7.22 7.23 2rlwA14 TRP 23 HE1 -0.00 -0.02 -0.01 -0.04 10.20 10.13 2rlwA14 TRP 23 HE3 0.01 -0.06 -0.48 -0.04 7.59 7.01 2rlwA14 TRP 23 HZ2 -0.01 0.00 -0.01 -0.04 7.44 7.38 2rlwA14 TRP 23 HZ3 -0.01 0.00 -0.04 -0.04 7.13 7.04 2rlwA14 TRP 23 HH2 -0.02 0.02 -0.02 -0.04 7.19 7.13 2rlwA14 VAL 24 H -1.62 0.51 0.04 -0.55 8.24 6.62 2rlwA14 VAL 24 HA -1.97 0.04 0.40 -0.75 4.13 1.85 2rlwA14 VAL 24 HB -1.49 0.06 0.12 -0.04 2.12 0.77 2rlwA14 VAL 24 HG13 -0.41 0.02 -0.08 -0.04 0.97 0.46 2rlwA14 VAL 24 HG23 -0.98 0.00 0.02 -0.04 0.95 -0.04 2rlwA14 ILE 25 H -0.34 0.71 -0.10 -0.55 8.25 7.97 2rlwA14 ILE 25 HA -0.12 -0.00 0.42 -0.75 4.18 3.72 2rlwA14 ILE 25 HB -0.13 0.24 0.20 -0.04 1.89 2.16 2rlwA14 ILE 25 HG12 -0.03 -0.00 0.01 -0.04 1.49 1.42 2rlwA14 ILE 25 HG13 -0.05 -0.07 0.11 -0.04 1.21 1.17 2rlwA14 ILE 25 HG23 -0.04 0.02 -0.02 -0.04 0.93 0.85 2rlwA14 ILE 25 HD13 -0.06 -0.00 0.02 -0.04 0.88 0.79 2rlwA14 SER 26 H -0.04 0.32 -0.62 -0.55 8.46 7.57 2rlwA14 SER 26 HA 0.05 -0.00 0.46 -0.75 4.49 4.25 2rlwA14 SER 26 HB2 0.08 0.03 0.19 -0.04 3.95 4.21 2rlwA14 SER 26 HB3 0.16 0.08 0.37 -0.04 3.93 4.50 2rlwA14 ALA 27 H 0.12 0.73 -0.00 -0.55 8.40 8.70 2rlwA14 ALA 27 HA 0.17 0.02 0.49 -0.75 4.34 4.27 2rlwA14 ALA 27 HB3 0.31 0.01 0.11 -0.04 1.41 1.80 2rlwA14 VAL 28 H -0.00 0.52 -0.26 -0.55 8.24 7.95 2rlwA14 VAL 28 HA 0.11 0.03 0.44 -0.75 4.13 3.95 2rlwA14 VAL 28 HB -0.01 0.15 0.23 -0.04 2.12 2.45 2rlwA14 VAL 28 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.89 2rlwA14 VAL 28 HG23 -0.12 -0.05 -0.08 -0.04 0.95 0.66 2rlwA14 ARG 29 H 0.07 0.60 -0.04 -0.55 8.46 8.53 2rlwA14 ARG 29 HA 0.08 0.04 0.47 -0.75 4.34 4.18 2rlwA14 ARG 29 HB2 0.06 -0.05 0.11 -0.04 1.90 1.98 2rlwA14 ARG 29 HB3 0.05 0.08 0.16 -0.04 1.80 2.05 2rlwA14 ARG 29 HG2 0.11 0.29 0.04 -0.04 1.67 2.07 2rlwA14 ARG 29 HG3 0.10 -0.08 -0.23 -0.04 1.67 1.43 2rlwA14 ARG 29 HD2 0.05 -0.01 0.10 -0.04 3.22 3.32 2rlwA14 ARG 29 HD3 0.05 -0.06 0.01 -0.04 3.22 3.18 2rlwA14 GLY 30 H 0.13 0.32 -0.43 -0.55 8.43 7.90 2rlwA14 GLY 30 HA2 0.42 0.03 0.49 -0.51 4.01 4.44 2rlwA14 GLY 30 HA3 0.17 0.06 0.32 -0.51 4.01 4.04 2rlwA14 PHE 31 H 0.18 0.59 -0.15 -0.55 8.34 8.41 2rlwA14 PHE 31 HA -0.18 0.03 0.55 -0.75 4.62 4.27 2rlwA14 PHE 31 HB2 -0.03 -0.09 0.11 -0.04 3.15 3.10 2rlwA14 PHE 31 HB3 -0.02 0.24 0.26 -0.04 3.06 3.50 2rlwA14 PHE 31 HD2 -0.03 0.06 0.02 -0.04 7.28 7.30 2rlwA14 PHE 31 HE2 -0.01 -0.04 -0.03 -0.04 7.38 7.26 2rlwA14 PHE 31 HZ -0.01 -0.04 -0.03 -0.04 7.32 7.20 2rlwA14 ILE 32 H -0.02 0.31 -0.29 -0.55 8.25 7.71 2rlwA14 ILE 32 HA -0.53 0.04 0.38 -0.75 4.18 3.31 2rlwA14 ILE 32 HB 0.02 0.14 0.20 -0.04 1.89 2.22 2rlwA14 ILE 32 HG12 -0.04 -0.04 0.01 -0.04 1.49 1.38 2rlwA14 ILE 32 HG13 -0.11 -0.01 0.08 -0.04 1.21 1.14 2rlwA14 ILE 32 HG23 0.04 -0.02 -0.03 -0.04 0.93 0.88 2rlwA14 ILE 32 HD13 0.04 -0.01 -0.00 -0.04 0.88 0.86 2rlwA14 HIS 33 H -0.16 0.25 -0.39 -0.55 8.41 7.57 2rlwA14 HIS 33 HA -0.08 0.09 0.56 -0.75 4.63 4.44 2rlwA14 HIS 33 HB2 -0.03 -0.07 0.10 -0.04 3.26 3.23 2rlwA14 HIS 33 HB3 -0.03 -0.02 0.06 -0.04 3.20 3.17 2rlwA14 HIS 33 HD2 0.01 0.24 0.24 -0.04 6.97 7.41 2rlwA14 HIS 33 HE1 0.02 -0.11 -0.02 -0.04 7.75 7.60 2rlwA14 GLY 34 H -0.50 0.10 -0.77 -0.55 8.43 6.71 2rlwA14 GLY 34 HA2 -0.16 0.02 0.23 -0.51 4.01 3.60 2rlwA14 GLY 34 HA3 -0.22 0.02 0.21 -0.51 4.01 3.50