============================================================================= 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 2.943 1.003 4.755 -99.200 -91.000 HIS 3 0.900 3.452 7.346 2.000 -99.200 -91.000 TYR 5 0.840 6.361 2.466 -3.705 -99.200 -91.000 TYR 14 0.840 20.177 7.838 7.292 -99.200 -91.000 TRP 23 1.040 17.703 17.781 18.747 -99.200 -91.000 TRP6 23 1.020 16.852 17.319 20.887 -99.200 -91.000 PHE 31 1.000 20.320 12.563 32.092 -99.200 -91.000 HIS 33 0.900 27.847 16.812 30.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlwA4 VAL 1 HA 0.16 -0.08 0.22 -0.75 4.13 3.67 2rlwA4 VAL 1 HB 0.08 -0.16 0.04 -0.04 2.12 2.05 2rlwA4 VAL 1 HG13 0.05 0.02 0.02 -0.04 0.97 1.02 2rlwA4 VAL 1 HG23 0.05 -0.01 -0.10 -0.04 0.95 0.85 2rlwA4 PHE 2 H -0.00 -0.01 0.07 -0.55 8.34 7.84 2rlwA4 PHE 2 HA 0.20 0.10 0.46 -0.75 4.62 4.63 2rlwA4 PHE 2 HB2 0.11 0.01 0.18 -0.04 3.15 3.41 2rlwA4 PHE 2 HB3 0.07 0.19 -0.25 -0.04 3.06 3.04 2rlwA4 PHE 2 HD2 0.06 0.01 -0.04 -0.04 7.28 7.27 2rlwA4 PHE 2 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 2rlwA4 PHE 2 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 2rlwA4 HIS 3 H 0.18 -0.15 0.13 -0.55 8.41 8.02 2rlwA4 HIS 3 HA -0.19 0.14 0.39 -0.75 4.63 4.22 2rlwA4 HIS 3 HB2 -0.35 0.20 0.23 -0.04 3.26 3.30 2rlwA4 HIS 3 HB3 -0.59 -0.12 -0.24 -0.04 3.20 2.21 2rlwA4 HIS 3 HD2 -0.13 0.02 0.03 -0.04 6.97 6.84 2rlwA4 HIS 3 HE1 -0.07 0.01 -0.07 -0.04 7.75 7.58 2rlwA4 ALA 4 H 0.11 -0.04 0.17 -0.55 8.40 8.10 2rlwA4 ALA 4 HA 0.06 0.16 0.49 -0.75 4.34 4.29 2rlwA4 ALA 4 HB3 0.08 0.02 0.09 -0.04 1.41 1.56 2rlwA4 TYR 5 H 0.29 -0.19 -0.13 -0.55 8.29 7.71 2rlwA4 TYR 5 HA 0.00 -0.00 0.19 -0.75 4.56 4.00 2rlwA4 TYR 5 HB2 -0.06 0.25 -0.70 -0.04 3.06 2.51 2rlwA4 TYR 5 HB3 -0.02 -0.06 0.05 -0.04 2.98 2.91 2rlwA4 TYR 5 HD2 -0.01 -0.15 -0.12 -0.04 7.15 6.82 2rlwA4 TYR 5 HE2 0.03 0.02 -0.10 -0.04 6.85 6.75 2rlwA4 SER 6 H 0.04 0.12 0.10 -0.55 8.46 8.17 2rlwA4 SER 6 HA 0.02 -0.00 0.44 -0.75 4.49 4.19 2rlwA4 SER 6 HB2 0.05 0.23 0.01 -0.04 3.95 4.20 2rlwA4 SER 6 HB3 0.03 -0.07 0.08 -0.04 3.93 3.93 2rlwA4 ALA 7 H -0.00 0.19 0.09 -0.55 8.40 8.14 2rlwA4 ALA 7 HA 0.02 0.12 0.39 -0.75 4.34 4.11 2rlwA4 ALA 7 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 2rlwA4 ARG 8 H 0.02 0.09 -0.18 -0.55 8.46 7.83 2rlwA4 ARG 8 HA 0.03 0.10 0.39 -0.75 4.34 4.11 2rlwA4 ARG 8 HB2 0.02 -0.05 0.06 -0.04 1.90 1.88 2rlwA4 ARG 8 HB3 0.02 0.08 -0.02 -0.04 1.80 1.85 2rlwA4 ARG 8 HG2 0.01 0.06 0.03 -0.04 1.67 1.73 2rlwA4 ARG 8 HG3 0.02 0.03 0.06 -0.04 1.67 1.74 2rlwA4 ARG 8 HD2 0.01 -0.00 0.03 -0.04 3.22 3.22 2rlwA4 ARG 8 HD3 0.01 0.07 0.01 -0.04 3.22 3.26 2rlwA4 GLY 9 H 0.03 0.36 -0.63 -0.55 8.43 7.65 2rlwA4 GLY 9 HA2 0.03 0.14 0.77 -0.51 4.01 4.44 2rlwA4 GLY 9 HA3 0.03 0.11 0.27 -0.51 4.01 3.92 2rlwA4 VAL 10 H 0.05 0.38 0.16 -0.55 8.24 8.28 2rlwA4 VAL 10 HA 0.06 0.11 0.49 -0.75 4.13 4.03 2rlwA4 VAL 10 HB 0.05 0.21 0.02 -0.04 2.12 2.36 2rlwA4 VAL 10 HG13 0.04 0.02 0.01 -0.04 0.97 1.01 2rlwA4 VAL 10 HG23 0.05 -0.02 0.00 -0.04 0.95 0.94 2rlwA4 ARG 11 H 0.08 0.63 0.08 -0.55 8.46 8.70 2rlwA4 ARG 11 HA 0.27 0.08 0.45 -0.75 4.34 4.39 2rlwA4 ARG 11 HB2 0.30 -0.01 0.03 -0.04 1.90 2.18 2rlwA4 ARG 11 HB3 0.11 0.02 0.12 -0.04 1.80 2.00 2rlwA4 ARG 11 HG2 0.07 -0.04 0.08 -0.04 1.67 1.74 2rlwA4 ARG 11 HG3 0.09 0.02 -0.12 -0.04 1.67 1.63 2rlwA4 ARG 11 HD2 0.05 0.00 -0.21 -0.04 3.22 3.02 2rlwA4 ARG 11 HD3 0.05 -0.03 -0.03 -0.04 3.22 3.16 2rlwA4 ASN 12 H 0.06 0.20 -0.49 -0.55 8.53 7.76 2rlwA4 ASN 12 HA -0.02 0.02 0.34 -0.75 4.76 4.34 2rlwA4 ASN 12 HB2 0.02 0.07 0.14 -0.04 2.88 3.07 2rlwA4 ASN 12 HB3 0.00 -0.01 0.01 -0.04 2.79 2.75 2rlwA4 ASN 12 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.01 2rlwA4 ASN 12 HD22 -0.00 -0.02 0.06 -0.04 7.74 7.73 2rlwA4 ASN 13 H 0.06 0.26 -0.87 -0.55 8.53 7.43 2rlwA4 ASN 13 HA 0.01 0.11 0.67 -0.75 4.76 4.79 2rlwA4 ASN 13 HB2 0.06 0.22 0.21 -0.04 2.88 3.33 2rlwA4 ASN 13 HB3 0.05 -0.09 0.08 -0.04 2.79 2.79 2rlwA4 ASN 13 HD21 0.02 -0.02 0.02 -0.04 7.03 7.01 2rlwA4 ASN 13 HD22 0.03 -0.05 0.04 -0.04 7.74 7.73 2rlwA4 TYR 14 H 0.15 0.35 -0.22 -0.55 8.29 8.02 2rlwA4 TYR 14 HA 0.01 0.08 0.65 -0.75 4.56 4.54 2rlwA4 TYR 14 HB2 0.01 -0.03 0.11 -0.04 3.06 3.11 2rlwA4 TYR 14 HB3 0.01 0.03 0.34 -0.04 2.98 3.31 2rlwA4 TYR 14 HD2 0.00 -0.07 -0.04 -0.04 7.15 7.00 2rlwA4 TYR 14 HE2 -0.00 -0.01 -0.07 -0.04 6.85 6.73 2rlwA4 LYS 15 H -0.59 0.55 0.05 -0.55 8.42 7.87 2rlwA4 LYS 15 HA -0.91 0.04 0.35 -0.75 4.32 3.05 2rlwA4 LYS 15 HB2 -0.29 0.00 0.05 -0.04 1.87 1.59 2rlwA4 LYS 15 HB3 -0.67 -0.01 0.08 -0.04 1.79 1.15 2rlwA4 LYS 15 HG2 -0.22 -0.02 0.06 -0.04 1.46 1.23 2rlwA4 LYS 15 HG3 -0.21 0.07 -0.05 -0.04 1.46 1.23 2rlwA4 LYS 15 HD2 -0.12 -0.05 -0.01 -0.04 1.69 1.48 2rlwA4 LYS 15 HD3 -0.08 -0.01 0.06 -0.04 1.68 1.61 2rlwA4 LYS 15 HE2 -0.07 0.09 -0.02 -0.04 2.99 2.95 2rlwA4 LYS 15 HE3 -0.12 -0.03 -0.39 -0.04 2.99 2.41 2rlwA4 SER 16 H -0.12 0.13 -1.02 -0.55 8.46 6.90 2rlwA4 SER 16 HA -0.05 0.09 0.50 -0.75 4.49 4.28 2rlwA4 SER 16 HB2 -0.02 0.11 0.06 -0.04 3.95 4.05 2rlwA4 SER 16 HB3 0.00 0.03 0.01 -0.04 3.93 3.92 2rlwA4 ALA 17 H 0.01 0.34 0.02 -0.55 8.40 8.22 2rlwA4 ALA 17 HA 0.04 0.03 0.44 -0.75 4.34 4.09 2rlwA4 ALA 17 HB3 0.06 0.03 0.15 -0.04 1.41 1.60 2rlwA4 VAL 18 H -0.04 0.19 -0.94 -0.55 8.24 6.89 2rlwA4 VAL 18 HA 0.02 0.03 0.50 -0.75 4.13 3.92 2rlwA4 VAL 18 HB -0.13 0.21 0.08 -0.04 2.12 2.24 2rlwA4 VAL 18 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 2rlwA4 VAL 18 HG23 0.17 -0.01 -0.09 -0.04 0.95 0.98 2rlwA4 GLY 19 H -0.01 0.45 -0.16 -0.55 8.43 8.16 2rlwA4 GLY 19 HA2 0.02 0.01 0.41 -0.51 4.01 3.94 2rlwA4 GLY 19 HA3 0.03 0.09 0.38 -0.51 4.01 4.00 2rlwA4 PRO 20 HA 0.38 0.08 0.57 -0.51 4.44 4.97 2rlwA4 PRO 20 HB2 0.43 0.00 0.01 -0.04 2.28 2.68 2rlwA4 PRO 20 HB3 0.37 0.03 0.10 -0.04 2.02 2.48 2rlwA4 PRO 20 HG2 0.11 0.07 0.08 -0.04 2.03 2.25 2rlwA4 PRO 20 HG3 0.13 0.03 0.06 -0.04 2.03 2.21 2rlwA4 PRO 20 HD2 0.04 0.00 -0.40 -0.04 3.68 3.28 2rlwA4 PRO 20 HD3 0.06 0.24 0.23 -0.04 3.65 4.14 2rlwA4 ALA 21 H -0.02 0.39 -0.45 -0.55 8.40 7.77 2rlwA4 ALA 21 HA -0.32 -0.04 0.39 -0.75 4.34 3.62 2rlwA4 ALA 21 HB3 -0.06 0.10 0.17 -0.04 1.41 1.58 2rlwA4 ASP 22 H -0.02 0.38 -0.71 -0.55 8.40 7.50 2rlwA4 ASP 22 HA -0.03 0.05 0.42 -0.75 4.63 4.32 2rlwA4 ASP 22 HB2 0.03 0.24 0.16 -0.04 2.71 3.10 2rlwA4 ASP 22 HB3 0.08 -0.00 -0.01 -0.04 2.70 2.73 2rlwA4 TRP 23 H 0.10 0.43 -0.10 -0.55 7.97 7.86 2rlwA4 TRP 23 HA 0.02 0.08 0.52 -0.75 4.62 4.48 2rlwA4 TRP 23 HB2 0.01 -0.02 0.09 -0.04 3.23 3.28 2rlwA4 TRP 23 HB3 0.01 0.00 0.19 -0.04 3.23 3.39 2rlwA4 TRP 23 HD1 0.01 -0.15 0.22 -0.04 7.22 7.25 2rlwA4 TRP 23 HE1 0.00 -0.02 -0.01 -0.04 10.20 10.13 2rlwA4 TRP 23 HE3 0.01 -0.06 -0.50 -0.04 7.59 7.00 2rlwA4 TRP 23 HZ2 -0.00 0.00 -0.01 -0.04 7.44 7.39 2rlwA4 TRP 23 HZ3 -0.00 0.00 -0.04 -0.04 7.13 7.04 2rlwA4 TRP 23 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.14 2rlwA4 VAL 24 H -1.62 0.52 0.03 -0.55 8.24 6.63 2rlwA4 VAL 24 HA -1.88 0.05 0.40 -0.75 4.13 1.94 2rlwA4 VAL 24 HB -1.51 0.06 0.11 -0.04 2.12 0.74 2rlwA4 VAL 24 HG13 -0.41 0.03 -0.07 -0.04 0.97 0.48 2rlwA4 VAL 24 HG23 -0.95 -0.00 0.03 -0.04 0.95 -0.02 2rlwA4 ILE 25 H -0.33 0.73 -0.11 -0.55 8.25 7.99 2rlwA4 ILE 25 HA -0.12 0.00 0.47 -0.75 4.18 3.78 2rlwA4 ILE 25 HB -0.13 0.23 0.20 -0.04 1.89 2.15 2rlwA4 ILE 25 HG12 -0.03 0.00 0.02 -0.04 1.49 1.44 2rlwA4 ILE 25 HG13 -0.03 -0.07 0.11 -0.04 1.21 1.17 2rlwA4 ILE 25 HG23 -0.03 0.01 -0.02 -0.04 0.93 0.84 2rlwA4 ILE 25 HD13 -0.07 -0.00 0.03 -0.04 0.88 0.79 2rlwA4 SER 26 H -0.03 0.34 -0.57 -0.55 8.46 7.65 2rlwA4 SER 26 HA 0.06 -0.01 0.47 -0.75 4.49 4.26 2rlwA4 SER 26 HB2 0.16 0.03 0.40 -0.04 3.95 4.49 2rlwA4 SER 26 HB3 0.13 -0.10 0.04 -0.04 3.93 3.96 2rlwA4 ALA 27 H 0.10 0.65 -0.13 -0.55 8.40 8.48 2rlwA4 ALA 27 HA 0.17 0.03 0.48 -0.75 4.34 4.27 2rlwA4 ALA 27 HB3 0.29 0.02 0.11 -0.04 1.41 1.79 2rlwA4 VAL 28 H 0.01 0.39 -0.27 -0.55 8.24 7.82 2rlwA4 VAL 28 HA 0.10 0.05 0.50 -0.75 4.13 4.03 2rlwA4 VAL 28 HB 0.00 0.13 0.23 -0.04 2.12 2.44 2rlwA4 VAL 28 HG13 0.05 -0.02 -0.05 -0.04 0.97 0.91 2rlwA4 VAL 28 HG23 -0.07 -0.03 0.01 -0.04 0.95 0.81 2rlwA4 ARG 29 H 0.07 0.68 0.04 -0.55 8.46 8.69 2rlwA4 ARG 29 HA 0.08 0.04 0.48 -0.75 4.34 4.19 2rlwA4 ARG 29 HB2 0.08 -0.04 0.08 -0.04 1.90 1.98 2rlwA4 ARG 29 HB3 0.05 -0.01 0.13 -0.04 1.80 1.93 2rlwA4 ARG 29 HG2 0.08 0.07 0.27 -0.04 1.67 2.05 2rlwA4 ARG 29 HG3 0.10 -0.02 -0.07 -0.04 1.67 1.64 2rlwA4 ARG 29 HD2 0.03 0.07 -0.33 -0.04 3.22 2.95 2rlwA4 ARG 29 HD3 0.05 -0.04 -0.01 -0.04 3.22 3.17 2rlwA4 GLY 30 H 0.13 0.38 -0.44 -0.55 8.43 7.95 2rlwA4 GLY 30 HA2 0.39 0.02 0.47 -0.51 4.01 4.38 2rlwA4 GLY 30 HA3 0.16 0.10 0.32 -0.51 4.01 4.08 2rlwA4 PHE 31 H 0.18 0.47 -0.26 -0.55 8.34 8.17 2rlwA4 PHE 31 HA -0.19 0.05 0.55 -0.75 4.62 4.28 2rlwA4 PHE 31 HB2 -0.03 -0.06 0.12 -0.04 3.15 3.13 2rlwA4 PHE 31 HB3 -0.03 0.29 0.28 -0.04 3.06 3.57 2rlwA4 PHE 31 HD2 -0.03 0.08 0.03 -0.04 7.28 7.32 2rlwA4 PHE 31 HE2 -0.01 -0.03 -0.03 -0.04 7.38 7.27 2rlwA4 PHE 31 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.21 2rlwA4 ILE 32 H -0.01 0.34 -0.28 -0.55 8.25 7.75 2rlwA4 ILE 32 HA -0.55 0.02 0.38 -0.75 4.18 3.28 2rlwA4 ILE 32 HB 0.03 0.15 0.21 -0.04 1.89 2.24 2rlwA4 ILE 32 HG12 -0.04 -0.02 0.01 -0.04 1.49 1.39 2rlwA4 ILE 32 HG13 -0.10 -0.02 0.08 -0.04 1.21 1.13 2rlwA4 ILE 32 HG23 0.03 -0.00 -0.03 -0.04 0.93 0.89 2rlwA4 ILE 32 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.87 2rlwA4 HIS 33 H -0.18 0.29 -0.39 -0.55 8.41 7.58 2rlwA4 HIS 33 HA -0.08 0.08 0.55 -0.75 4.63 4.42 2rlwA4 HIS 33 HB2 -0.03 -0.05 0.10 -0.04 3.26 3.24 2rlwA4 HIS 33 HB3 -0.03 -0.02 0.07 -0.04 3.20 3.17 2rlwA4 HIS 33 HD2 0.01 0.20 0.21 -0.04 6.97 7.34 2rlwA4 HIS 33 HE1 0.02 -0.10 -0.02 -0.04 7.75 7.60 2rlwA4 GLY 34 H -0.51 0.10 -0.78 -0.55 8.43 6.70 2rlwA4 GLY 34 HA2 -0.15 0.00 0.18 -0.51 4.01 3.53 2rlwA4 GLY 34 HA3 -0.22 0.04 0.21 -0.51 4.01 3.53