============================================================================= 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 5.646 -2.908 2.153 -99.200 -91.000 HIS 3 0.900 3.538 7.086 3.211 -99.200 -91.000 TYR 5 0.840 5.796 2.685 -3.461 -99.200 -91.000 TYR 14 0.840 20.066 7.846 7.262 -99.200 -91.000 TRP 23 1.040 18.248 17.993 18.706 -99.200 -91.000 TRP6 23 1.020 17.522 17.646 20.911 -99.200 -91.000 PHE 31 1.000 19.621 12.466 31.428 -99.200 -91.000 HIS 33 0.900 27.501 16.433 31.410 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlwA17 VAL 1 HA -0.29 0.07 0.15 -0.75 4.13 3.30 2rlwA17 VAL 1 HB 0.12 -0.07 0.09 -0.04 2.12 2.23 2rlwA17 VAL 1 HG13 0.02 0.04 0.03 -0.04 0.97 1.02 2rlwA17 VAL 1 HG23 0.11 -0.02 0.04 -0.04 0.95 1.04 2rlwA17 PHE 2 H 0.21 0.18 0.05 -0.55 8.34 8.23 2rlwA17 PHE 2 HA 0.14 0.17 0.61 -0.75 4.62 4.79 2rlwA17 PHE 2 HB2 0.09 0.01 0.16 -0.04 3.15 3.36 2rlwA17 PHE 2 HB3 0.11 0.05 0.21 -0.04 3.06 3.38 2rlwA17 PHE 2 HD2 0.03 0.01 0.04 -0.04 7.28 7.31 2rlwA17 PHE 2 HE2 -0.01 0.02 -0.00 -0.04 7.38 7.34 2rlwA17 PHE 2 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 2rlwA17 HIS 3 H 0.37 0.09 -0.73 -0.55 8.41 7.59 2rlwA17 HIS 3 HA 0.12 0.11 0.37 -0.75 4.63 4.47 2rlwA17 HIS 3 HB2 0.11 0.16 0.16 -0.04 3.26 3.64 2rlwA17 HIS 3 HB3 0.13 -0.13 -0.31 -0.04 3.20 2.85 2rlwA17 HIS 3 HD2 0.03 0.01 0.01 -0.04 6.97 6.97 2rlwA17 HIS 3 HE1 0.03 0.00 -0.08 -0.04 7.75 7.66 2rlwA17 ALA 4 H 0.27 0.01 -0.02 -0.55 8.40 8.12 2rlwA17 ALA 4 HA -0.02 0.13 0.56 -0.75 4.34 4.26 2rlwA17 ALA 4 HB3 0.14 0.02 0.06 -0.04 1.41 1.59 2rlwA17 TYR 5 H 0.23 0.04 -0.05 -0.55 8.29 7.96 2rlwA17 TYR 5 HA -0.06 0.11 0.32 -0.75 4.56 4.18 2rlwA17 TYR 5 HB2 -0.05 0.18 -0.66 -0.04 3.06 2.49 2rlwA17 TYR 5 HB3 -0.04 -0.12 0.09 -0.04 2.98 2.87 2rlwA17 TYR 5 HD2 -0.02 -0.16 -0.10 -0.04 7.15 6.83 2rlwA17 TYR 5 HE2 0.04 -0.03 -0.08 -0.04 6.85 6.73 2rlwA17 SER 6 H 0.06 0.10 0.13 -0.55 8.46 8.21 2rlwA17 SER 6 HA 0.01 -0.03 0.46 -0.75 4.49 4.18 2rlwA17 SER 6 HB2 0.05 0.24 -0.00 -0.04 3.95 4.19 2rlwA17 SER 6 HB3 0.03 -0.09 0.09 -0.04 3.93 3.91 2rlwA17 ALA 7 H -0.03 0.17 0.10 -0.55 8.40 8.10 2rlwA17 ALA 7 HA -0.01 0.15 0.41 -0.75 4.34 4.14 2rlwA17 ALA 7 HB3 -0.03 0.04 0.09 -0.04 1.41 1.47 2rlwA17 ARG 8 H 0.00 0.09 -0.17 -0.55 8.46 7.83 2rlwA17 ARG 8 HA 0.02 0.09 0.38 -0.75 4.34 4.07 2rlwA17 ARG 8 HB2 0.01 -0.05 0.06 -0.04 1.90 1.88 2rlwA17 ARG 8 HB3 0.01 0.08 -0.01 -0.04 1.80 1.84 2rlwA17 ARG 8 HG2 0.01 0.05 0.04 -0.04 1.67 1.73 2rlwA17 ARG 8 HG3 0.01 0.02 0.06 -0.04 1.67 1.73 2rlwA17 ARG 8 HD2 0.00 0.00 0.04 -0.04 3.22 3.22 2rlwA17 ARG 8 HD3 0.00 0.06 0.01 -0.04 3.22 3.25 2rlwA17 GLY 9 H 0.02 0.39 -0.68 -0.55 8.43 7.61 2rlwA17 GLY 9 HA2 0.02 0.13 0.77 -0.51 4.01 4.42 2rlwA17 GLY 9 HA3 0.03 0.12 0.27 -0.51 4.01 3.92 2rlwA17 VAL 10 H 0.03 0.39 0.18 -0.55 8.24 8.29 2rlwA17 VAL 10 HA 0.06 0.10 0.49 -0.75 4.13 4.02 2rlwA17 VAL 10 HB 0.03 0.25 0.07 -0.04 2.12 2.42 2rlwA17 VAL 10 HG13 0.02 0.01 0.03 -0.04 0.97 0.99 2rlwA17 VAL 10 HG23 0.05 -0.01 0.01 -0.04 0.95 0.96 2rlwA17 ARG 11 H 0.07 0.65 0.09 -0.55 8.46 8.71 2rlwA17 ARG 11 HA 0.27 0.07 0.45 -0.75 4.34 4.38 2rlwA17 ARG 11 HB2 0.29 -0.02 0.03 -0.04 1.90 2.16 2rlwA17 ARG 11 HB3 0.10 0.02 0.11 -0.04 1.80 1.99 2rlwA17 ARG 11 HG2 0.06 -0.02 0.07 -0.04 1.67 1.74 2rlwA17 ARG 11 HG3 0.08 0.02 -0.12 -0.04 1.67 1.62 2rlwA17 ARG 11 HD2 0.03 -0.00 -0.24 -0.04 3.22 2.98 2rlwA17 ARG 11 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.15 2rlwA17 ASN 12 H 0.06 0.21 -0.50 -0.55 8.53 7.76 2rlwA17 ASN 12 HA -0.02 0.01 0.34 -0.75 4.76 4.33 2rlwA17 ASN 12 HB2 0.02 0.09 0.15 -0.04 2.88 3.10 2rlwA17 ASN 12 HB3 0.00 -0.01 0.01 -0.04 2.79 2.75 2rlwA17 ASN 12 HD21 -0.00 -0.04 0.05 -0.04 7.03 7.00 2rlwA17 ASN 12 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.73 2rlwA17 ASN 13 H 0.06 0.27 -0.86 -0.55 8.53 7.46 2rlwA17 ASN 13 HA 0.01 0.10 0.67 -0.75 4.76 4.79 2rlwA17 ASN 13 HB2 0.06 0.23 0.21 -0.04 2.88 3.34 2rlwA17 ASN 13 HB3 0.06 -0.09 0.08 -0.04 2.79 2.79 2rlwA17 ASN 13 HD21 0.03 -0.02 0.01 -0.04 7.03 7.01 2rlwA17 ASN 13 HD22 0.04 -0.04 0.04 -0.04 7.74 7.74 2rlwA17 TYR 14 H 0.15 0.36 -0.22 -0.55 8.29 8.03 2rlwA17 TYR 14 HA 0.01 0.08 0.64 -0.75 4.56 4.53 2rlwA17 TYR 14 HB2 0.00 -0.03 0.11 -0.04 3.06 3.10 2rlwA17 TYR 14 HB3 0.01 0.04 0.34 -0.04 2.98 3.32 2rlwA17 TYR 14 HD2 -0.00 -0.07 -0.04 -0.04 7.15 7.00 2rlwA17 TYR 14 HE2 -0.00 -0.01 -0.07 -0.04 6.85 6.73 2rlwA17 LYS 15 H -0.59 0.55 0.05 -0.55 8.42 7.87 2rlwA17 LYS 15 HA -0.91 0.04 0.35 -0.75 4.32 3.05 2rlwA17 LYS 15 HB2 -0.29 -0.00 0.06 -0.04 1.87 1.59 2rlwA17 LYS 15 HB3 -0.68 -0.01 0.08 -0.04 1.79 1.15 2rlwA17 LYS 15 HG2 -0.23 -0.02 0.05 -0.04 1.46 1.23 2rlwA17 LYS 15 HG3 -0.22 0.07 -0.05 -0.04 1.46 1.23 2rlwA17 LYS 15 HD2 -0.12 -0.05 -0.01 -0.04 1.69 1.47 2rlwA17 LYS 15 HD3 -0.08 -0.01 0.06 -0.04 1.68 1.61 2rlwA17 LYS 15 HE2 -0.08 0.12 -0.09 -0.04 2.99 2.90 2rlwA17 LYS 15 HE3 -0.10 -0.06 -0.24 -0.04 2.99 2.55 2rlwA17 SER 16 H -0.12 0.13 -1.02 -0.55 8.46 6.91 2rlwA17 SER 16 HA -0.05 0.09 0.50 -0.75 4.49 4.28 2rlwA17 SER 16 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 2rlwA17 SER 16 HB3 -0.02 0.10 0.06 -0.04 3.93 4.03 2rlwA17 ALA 17 H 0.01 0.35 0.02 -0.55 8.40 8.23 2rlwA17 ALA 17 HA 0.04 0.03 0.44 -0.75 4.34 4.10 2rlwA17 ALA 17 HB3 0.06 0.03 0.15 -0.04 1.41 1.61 2rlwA17 VAL 18 H -0.04 0.19 -0.94 -0.55 8.24 6.90 2rlwA17 VAL 18 HA 0.02 0.03 0.50 -0.75 4.13 3.92 2rlwA17 VAL 18 HB -0.13 0.21 0.08 -0.04 2.12 2.24 2rlwA17 VAL 18 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 2rlwA17 VAL 18 HG23 0.16 -0.01 -0.09 -0.04 0.95 0.98 2rlwA17 GLY 19 H -0.01 0.46 -0.17 -0.55 8.43 8.16 2rlwA17 GLY 19 HA2 0.02 0.02 0.41 -0.51 4.01 3.94 2rlwA17 GLY 19 HA3 0.03 0.09 0.38 -0.51 4.01 4.00 2rlwA17 PRO 20 HA 0.38 0.08 0.57 -0.51 4.44 4.96 2rlwA17 PRO 20 HB2 0.44 -0.00 0.01 -0.04 2.28 2.69 2rlwA17 PRO 20 HB3 0.36 0.03 0.10 -0.04 2.02 2.47 2rlwA17 PRO 20 HG2 0.11 0.07 0.08 -0.04 2.03 2.25 2rlwA17 PRO 20 HG3 0.13 0.03 0.06 -0.04 2.03 2.21 2rlwA17 PRO 20 HD2 0.04 0.00 -0.38 -0.04 3.68 3.31 2rlwA17 PRO 20 HD3 0.06 0.24 0.23 -0.04 3.65 4.14 2rlwA17 ALA 21 H -0.01 0.39 -0.47 -0.55 8.40 7.77 2rlwA17 ALA 21 HA -0.30 -0.04 0.39 -0.75 4.34 3.64 2rlwA17 ALA 21 HB3 -0.05 0.10 0.17 -0.04 1.41 1.58 2rlwA17 ASP 22 H -0.01 0.39 -0.69 -0.55 8.40 7.54 2rlwA17 ASP 22 HA -0.03 0.05 0.43 -0.75 4.63 4.32 2rlwA17 ASP 22 HB2 0.03 0.24 0.16 -0.04 2.71 3.09 2rlwA17 ASP 22 HB3 0.08 -0.00 -0.02 -0.04 2.70 2.72 2rlwA17 TRP 23 H 0.11 0.42 -0.13 -0.55 7.97 7.83 2rlwA17 TRP 23 HA 0.02 0.08 0.53 -0.75 4.62 4.48 2rlwA17 TRP 23 HB2 0.01 -0.02 0.10 -0.04 3.23 3.28 2rlwA17 TRP 23 HB3 0.01 0.00 0.20 -0.04 3.23 3.40 2rlwA17 TRP 23 HD1 0.00 -0.16 0.21 -0.04 7.22 7.24 2rlwA17 TRP 23 HE1 0.00 -0.02 -0.01 -0.04 10.20 10.13 2rlwA17 TRP 23 HE3 0.01 -0.06 -0.48 -0.04 7.59 7.01 2rlwA17 TRP 23 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.38 2rlwA17 TRP 23 HZ3 -0.01 -0.00 -0.04 -0.04 7.13 7.04 2rlwA17 TRP 23 HH2 -0.02 0.02 -0.02 -0.04 7.19 7.13 2rlwA17 VAL 24 H -1.62 0.51 0.04 -0.55 8.24 6.62 2rlwA17 VAL 24 HA -1.96 0.04 0.40 -0.75 4.13 1.85 2rlwA17 VAL 24 HB -1.48 0.06 0.12 -0.04 2.12 0.77 2rlwA17 VAL 24 HG13 -0.41 0.02 -0.08 -0.04 0.97 0.46 2rlwA17 VAL 24 HG23 -0.97 0.00 0.02 -0.04 0.95 -0.04 2rlwA17 ILE 25 H -0.34 0.71 -0.10 -0.55 8.25 7.98 2rlwA17 ILE 25 HA -0.12 -0.01 0.42 -0.75 4.18 3.72 2rlwA17 ILE 25 HB -0.13 0.24 0.20 -0.04 1.89 2.17 2rlwA17 ILE 25 HG12 -0.03 -0.00 0.02 -0.04 1.49 1.43 2rlwA17 ILE 25 HG13 -0.04 -0.07 0.10 -0.04 1.21 1.17 2rlwA17 ILE 25 HG23 -0.03 0.02 -0.02 -0.04 0.93 0.86 2rlwA17 ILE 25 HD13 -0.07 -0.00 0.03 -0.04 0.88 0.80 2rlwA17 SER 26 H -0.04 0.32 -0.62 -0.55 8.46 7.58 2rlwA17 SER 26 HA 0.05 -0.00 0.46 -0.75 4.49 4.25 2rlwA17 SER 26 HB2 0.08 0.03 0.19 -0.04 3.95 4.21 2rlwA17 SER 26 HB3 0.16 0.08 0.37 -0.04 3.93 4.50 2rlwA17 ALA 27 H 0.12 0.73 -0.00 -0.55 8.40 8.70 2rlwA17 ALA 27 HA 0.17 0.02 0.49 -0.75 4.34 4.27 2rlwA17 ALA 27 HB3 0.32 0.03 0.09 -0.04 1.41 1.81 2rlwA17 VAL 28 H -0.00 0.53 -0.26 -0.55 8.24 7.96 2rlwA17 VAL 28 HA 0.11 0.02 0.44 -0.75 4.13 3.95 2rlwA17 VAL 28 HB -0.01 0.15 0.23 -0.04 2.12 2.45 2rlwA17 VAL 28 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.89 2rlwA17 VAL 28 HG23 -0.12 -0.06 -0.09 -0.04 0.95 0.65 2rlwA17 ARG 29 H 0.07 0.61 -0.04 -0.55 8.46 8.54 2rlwA17 ARG 29 HA 0.08 0.04 0.47 -0.75 4.34 4.18 2rlwA17 ARG 29 HB2 0.06 -0.05 0.11 -0.04 1.90 1.98 2rlwA17 ARG 29 HB3 0.05 0.08 0.16 -0.04 1.80 2.06 2rlwA17 ARG 29 HG2 0.11 0.29 0.04 -0.04 1.67 2.07 2rlwA17 ARG 29 HG3 0.11 -0.08 -0.23 -0.04 1.67 1.43 2rlwA17 ARG 29 HD2 0.06 -0.01 0.10 -0.04 3.22 3.32 2rlwA17 ARG 29 HD3 0.05 -0.05 0.01 -0.04 3.22 3.18 2rlwA17 GLY 30 H 0.13 0.32 -0.43 -0.55 8.43 7.90 2rlwA17 GLY 30 HA2 0.42 0.04 0.49 -0.51 4.01 4.45 2rlwA17 GLY 30 HA3 0.17 0.06 0.32 -0.51 4.01 4.05 2rlwA17 PHE 31 H 0.18 0.60 -0.15 -0.55 8.34 8.43 2rlwA17 PHE 31 HA -0.18 0.05 0.56 -0.75 4.62 4.29 2rlwA17 PHE 31 HB2 -0.03 -0.06 0.11 -0.04 3.15 3.13 2rlwA17 PHE 31 HB3 -0.02 0.25 0.26 -0.04 3.06 3.51 2rlwA17 PHE 31 HD2 -0.02 0.08 0.02 -0.04 7.28 7.32 2rlwA17 PHE 31 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 2rlwA17 PHE 31 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.21 2rlwA17 ILE 32 H -0.01 0.35 -0.29 -0.55 8.25 7.74 2rlwA17 ILE 32 HA -0.53 0.03 0.38 -0.75 4.18 3.30 2rlwA17 ILE 32 HB 0.02 0.16 0.20 -0.04 1.89 2.24 2rlwA17 ILE 32 HG12 -0.04 -0.03 0.01 -0.04 1.49 1.39 2rlwA17 ILE 32 HG13 -0.11 -0.02 0.08 -0.04 1.21 1.12 2rlwA17 ILE 32 HG23 0.04 -0.01 -0.03 -0.04 0.93 0.89 2rlwA17 ILE 32 HD13 0.04 -0.01 -0.00 -0.04 0.88 0.87 2rlwA17 HIS 33 H -0.16 0.27 -0.39 -0.55 8.41 7.59 2rlwA17 HIS 33 HA -0.08 0.09 0.56 -0.75 4.63 4.44 2rlwA17 HIS 33 HB2 -0.03 -0.05 0.10 -0.04 3.26 3.24 2rlwA17 HIS 33 HB3 -0.03 -0.02 0.07 -0.04 3.20 3.17 2rlwA17 HIS 33 HD2 0.01 0.23 0.24 -0.04 6.97 7.41 2rlwA17 HIS 33 HE1 0.02 -0.10 -0.02 -0.04 7.75 7.61 2rlwA17 GLY 34 H -0.50 0.10 -0.77 -0.55 8.43 6.71 2rlwA17 GLY 34 HA2 -0.12 0.11 0.57 -0.51 4.01 4.07 2rlwA17 GLY 34 HA3 -0.24 -0.00 0.19 -0.51 4.01 3.45