============================================================================= 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 0.327 4.551 -1.455 -99.200 -91.000 HIS 3 0.900 8.403 7.020 4.395 -99.200 -91.000 TYR 5 0.840 8.360 5.330 -2.996 -99.200 -91.000 TYR 14 0.840 20.433 7.565 7.526 -99.200 -91.000 TRP 23 1.040 17.181 17.250 19.016 -99.200 -91.000 TRP6 23 1.020 16.504 16.716 21.200 -99.200 -91.000 PHE 31 1.000 21.124 12.642 32.260 -99.200 -91.000 HIS 33 0.900 27.932 17.820 30.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlwA3 VAL 1 HA 0.04 0.07 0.18 -0.75 4.13 3.67 2rlwA3 VAL 1 HB 0.18 -0.38 0.08 -0.04 2.12 1.95 2rlwA3 VAL 1 HG13 0.07 0.04 0.10 -0.04 0.97 1.13 2rlwA3 VAL 1 HG23 0.08 0.06 -0.02 -0.04 0.95 1.03 2rlwA3 PHE 2 H 0.15 0.15 0.09 -0.55 8.34 8.19 2rlwA3 PHE 2 HA -0.31 0.21 0.60 -0.75 4.62 4.37 2rlwA3 PHE 2 HB2 -0.03 -0.04 0.12 -0.04 3.15 3.16 2rlwA3 PHE 2 HB3 -0.04 0.05 0.17 -0.04 3.06 3.20 2rlwA3 PHE 2 HD2 -0.09 0.00 -0.13 -0.04 7.28 7.02 2rlwA3 PHE 2 HE2 -0.05 0.01 -0.02 -0.04 7.38 7.29 2rlwA3 PHE 2 HZ -0.04 0.01 -0.01 -0.04 7.32 7.24 2rlwA3 HIS 3 H 0.20 -0.19 -0.61 -0.55 8.41 7.26 2rlwA3 HIS 3 HA 0.31 0.13 0.31 -0.75 4.63 4.62 2rlwA3 HIS 3 HB2 0.11 0.21 0.17 -0.04 3.26 3.71 2rlwA3 HIS 3 HB3 0.11 -0.13 -0.26 -0.04 3.20 2.88 2rlwA3 HIS 3 HD2 0.08 0.02 0.01 -0.04 6.97 7.04 2rlwA3 HIS 3 HE1 0.07 -0.00 -0.07 -0.04 7.75 7.70 2rlwA3 ALA 4 H 0.29 -0.03 0.04 -0.55 8.40 8.16 2rlwA3 ALA 4 HA 0.20 0.12 0.43 -0.75 4.34 4.33 2rlwA3 ALA 4 HB3 0.14 -0.00 0.07 -0.04 1.41 1.57 2rlwA3 TYR 5 H 0.46 -0.16 -0.42 -0.55 8.29 7.61 2rlwA3 TYR 5 HA 0.03 0.04 0.31 -0.75 4.56 4.18 2rlwA3 TYR 5 HB2 0.04 -0.12 0.14 -0.04 3.06 3.08 2rlwA3 TYR 5 HB3 0.07 0.34 0.14 -0.04 2.98 3.50 2rlwA3 TYR 5 HD2 0.02 -0.14 -0.29 -0.04 7.15 6.70 2rlwA3 TYR 5 HE2 -0.02 0.00 -0.12 -0.04 6.85 6.67 2rlwA3 SER 6 H -0.11 0.12 0.10 -0.55 8.46 8.02 2rlwA3 SER 6 HA -0.21 -0.02 0.44 -0.75 4.49 3.94 2rlwA3 SER 6 HB2 -1.03 0.18 -0.12 -0.04 3.95 2.93 2rlwA3 SER 6 HB3 -0.39 -0.08 0.05 -0.04 3.93 3.48 2rlwA3 ALA 7 H -0.08 0.16 0.11 -0.55 8.40 8.04 2rlwA3 ALA 7 HA -0.05 0.20 0.45 -0.75 4.34 4.18 2rlwA3 ALA 7 HB3 -0.03 0.04 0.10 -0.04 1.41 1.48 2rlwA3 ARG 8 H -0.09 0.08 -0.18 -0.55 8.46 7.72 2rlwA3 ARG 8 HA -0.03 0.09 0.38 -0.75 4.34 4.03 2rlwA3 ARG 8 HB2 -0.07 -0.05 0.06 -0.04 1.90 1.79 2rlwA3 ARG 8 HB3 -0.06 0.08 -0.01 -0.04 1.80 1.76 2rlwA3 ARG 8 HG2 -0.03 0.05 0.04 -0.04 1.67 1.69 2rlwA3 ARG 8 HG3 -0.02 0.02 0.07 -0.04 1.67 1.69 2rlwA3 ARG 8 HD2 -0.04 0.00 0.03 -0.04 3.22 3.18 2rlwA3 ARG 8 HD3 -0.02 0.05 0.01 -0.04 3.22 3.23 2rlwA3 GLY 9 H -0.15 0.41 -0.68 -0.55 8.43 7.47 2rlwA3 GLY 9 HA2 -0.08 0.13 0.78 -0.51 4.01 4.33 2rlwA3 GLY 9 HA3 -0.18 0.09 0.25 -0.51 4.01 3.66 2rlwA3 VAL 10 H -0.11 0.34 0.19 -0.55 8.24 8.11 2rlwA3 VAL 10 HA -0.13 0.13 0.50 -0.75 4.13 3.88 2rlwA3 VAL 10 HB -0.06 0.31 0.13 -0.04 2.12 2.45 2rlwA3 VAL 10 HG13 0.00 -0.00 0.06 -0.04 0.97 0.99 2rlwA3 VAL 10 HG23 0.01 0.00 0.05 -0.04 0.95 0.98 2rlwA3 ARG 11 H 0.02 0.63 0.10 -0.55 8.46 8.66 2rlwA3 ARG 11 HA 0.25 0.08 0.47 -0.75 4.34 4.39 2rlwA3 ARG 11 HB2 0.28 -0.02 0.03 -0.04 1.90 2.15 2rlwA3 ARG 11 HB3 0.08 0.02 0.12 -0.04 1.80 1.98 2rlwA3 ARG 11 HG2 0.02 -0.01 0.09 -0.04 1.67 1.73 2rlwA3 ARG 11 HG3 0.06 0.01 -0.12 -0.04 1.67 1.58 2rlwA3 ARG 11 HD2 0.01 0.00 -0.23 -0.04 3.22 2.96 2rlwA3 ARG 11 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.14 2rlwA3 ASN 12 H 0.01 0.21 -0.47 -0.55 8.53 7.73 2rlwA3 ASN 12 HA -0.05 0.01 0.33 -0.75 4.76 4.30 2rlwA3 ASN 12 HB2 -0.03 0.08 0.13 -0.04 2.88 3.02 2rlwA3 ASN 12 HB3 -0.03 -0.01 0.01 -0.04 2.79 2.71 2rlwA3 ASN 12 HD21 -0.03 -0.04 0.05 -0.04 7.03 6.98 2rlwA3 ASN 12 HD22 -0.03 -0.02 0.06 -0.04 7.74 7.71 2rlwA3 ASN 13 H 0.02 0.27 -0.88 -0.55 8.53 7.39 2rlwA3 ASN 13 HA 0.01 0.10 0.66 -0.75 4.76 4.78 2rlwA3 ASN 13 HB2 0.02 0.24 0.20 -0.04 2.88 3.30 2rlwA3 ASN 13 HB3 0.11 -0.10 0.07 -0.04 2.79 2.83 2rlwA3 ASN 13 HD21 0.07 -0.03 0.01 -0.04 7.03 7.04 2rlwA3 ASN 13 HD22 0.21 -0.05 0.03 -0.04 7.74 7.89 2rlwA3 TYR 14 H 0.14 0.36 -0.23 -0.55 8.29 8.01 2rlwA3 TYR 14 HA 0.03 0.07 0.64 -0.75 4.56 4.55 2rlwA3 TYR 14 HB2 0.01 -0.03 0.11 -0.04 3.06 3.11 2rlwA3 TYR 14 HB3 0.00 0.04 0.34 -0.04 2.98 3.33 2rlwA3 TYR 14 HD2 -0.00 -0.07 -0.03 -0.04 7.15 7.00 2rlwA3 TYR 14 HE2 -0.01 -0.02 -0.06 -0.04 6.85 6.72 2rlwA3 LYS 15 H -0.60 0.55 0.05 -0.55 8.42 7.87 2rlwA3 LYS 15 HA -0.91 0.04 0.35 -0.75 4.32 3.04 2rlwA3 LYS 15 HB2 -0.30 -0.00 0.05 -0.04 1.87 1.58 2rlwA3 LYS 15 HB3 -0.68 -0.01 0.08 -0.04 1.79 1.14 2rlwA3 LYS 15 HG2 -0.24 -0.00 0.06 -0.04 1.46 1.24 2rlwA3 LYS 15 HG3 -0.22 0.09 -0.05 -0.04 1.46 1.24 2rlwA3 LYS 15 HD2 -0.13 -0.05 -0.02 -0.04 1.69 1.45 2rlwA3 LYS 15 HD3 -0.09 -0.05 0.04 -0.04 1.68 1.54 2rlwA3 LYS 15 HE2 -0.10 -0.02 -0.15 -0.04 2.99 2.68 2rlwA3 LYS 15 HE3 -0.07 -0.06 -0.04 -0.04 2.99 2.78 2rlwA3 SER 16 H -0.12 0.14 -1.02 -0.55 8.46 6.91 2rlwA3 SER 16 HA -0.05 0.09 0.50 -0.75 4.49 4.28 2rlwA3 SER 16 HB2 0.02 0.12 0.07 -0.04 3.95 4.12 2rlwA3 SER 16 HB3 0.00 -0.04 0.06 -0.04 3.93 3.92 2rlwA3 ALA 17 H 0.02 0.35 0.01 -0.55 8.40 8.24 2rlwA3 ALA 17 HA 0.05 0.03 0.44 -0.75 4.34 4.10 2rlwA3 ALA 17 HB3 0.07 0.03 0.16 -0.04 1.41 1.62 2rlwA3 VAL 18 H -0.03 0.19 -0.94 -0.55 8.24 6.90 2rlwA3 VAL 18 HA 0.02 0.03 0.50 -0.75 4.13 3.92 2rlwA3 VAL 18 HB -0.12 0.21 0.08 -0.04 2.12 2.24 2rlwA3 VAL 18 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 2rlwA3 VAL 18 HG23 0.17 -0.01 -0.09 -0.04 0.95 0.98 2rlwA3 GLY 19 H -0.01 0.45 -0.16 -0.55 8.43 8.16 2rlwA3 GLY 19 HA2 0.02 0.01 0.40 -0.51 4.01 3.94 2rlwA3 GLY 19 HA3 0.03 0.09 0.38 -0.51 4.01 4.00 2rlwA3 PRO 20 HA 0.39 0.08 0.57 -0.51 4.44 4.97 2rlwA3 PRO 20 HB2 0.44 -0.00 0.01 -0.04 2.28 2.68 2rlwA3 PRO 20 HB3 0.38 0.03 0.10 -0.04 2.02 2.48 2rlwA3 PRO 20 HG2 0.11 0.07 0.08 -0.04 2.03 2.26 2rlwA3 PRO 20 HG3 0.13 0.03 0.06 -0.04 2.03 2.21 2rlwA3 PRO 20 HD2 0.05 0.00 -0.40 -0.04 3.68 3.29 2rlwA3 PRO 20 HD3 0.07 0.24 0.23 -0.04 3.65 4.14 2rlwA3 ALA 21 H -0.02 0.40 -0.45 -0.55 8.40 7.78 2rlwA3 ALA 21 HA -0.31 -0.05 0.39 -0.75 4.34 3.62 2rlwA3 ALA 21 HB3 -0.06 0.10 0.17 -0.04 1.41 1.59 2rlwA3 ASP 22 H -0.01 0.38 -0.71 -0.55 8.40 7.51 2rlwA3 ASP 22 HA -0.03 0.04 0.42 -0.75 4.63 4.31 2rlwA3 ASP 22 HB2 0.03 0.24 0.15 -0.04 2.71 3.10 2rlwA3 ASP 22 HB3 0.08 -0.00 -0.01 -0.04 2.70 2.73 2rlwA3 TRP 23 H 0.11 0.43 -0.10 -0.55 7.97 7.86 2rlwA3 TRP 23 HA 0.02 0.08 0.52 -0.75 4.62 4.48 2rlwA3 TRP 23 HB2 0.01 -0.01 0.09 -0.04 3.23 3.28 2rlwA3 TRP 23 HB3 0.01 0.00 0.19 -0.04 3.23 3.39 2rlwA3 TRP 23 HD1 0.01 -0.15 0.21 -0.04 7.22 7.25 2rlwA3 TRP 23 HE1 0.01 -0.02 -0.01 -0.04 10.20 10.13 2rlwA3 TRP 23 HE3 0.01 -0.06 -0.50 -0.04 7.59 7.00 2rlwA3 TRP 23 HZ2 0.00 0.00 -0.01 -0.04 7.44 7.39 2rlwA3 TRP 23 HZ3 -0.00 0.00 -0.04 -0.04 7.13 7.05 2rlwA3 TRP 23 HH2 -0.01 0.01 -0.01 -0.04 7.19 7.14 2rlwA3 VAL 24 H -1.61 0.52 0.03 -0.55 8.24 6.63 2rlwA3 VAL 24 HA -1.89 0.05 0.40 -0.75 4.13 1.93 2rlwA3 VAL 24 HB -1.50 0.06 0.11 -0.04 2.12 0.74 2rlwA3 VAL 24 HG13 -0.40 0.03 -0.07 -0.04 0.97 0.48 2rlwA3 VAL 24 HG23 -0.95 -0.00 0.03 -0.04 0.95 -0.02 2rlwA3 ILE 25 H -0.33 0.73 -0.11 -0.55 8.25 8.00 2rlwA3 ILE 25 HA -0.11 0.00 0.47 -0.75 4.18 3.78 2rlwA3 ILE 25 HB -0.13 0.23 0.20 -0.04 1.89 2.15 2rlwA3 ILE 25 HG12 -0.03 -0.00 0.02 -0.04 1.49 1.44 2rlwA3 ILE 25 HG13 -0.04 -0.08 0.12 -0.04 1.21 1.17 2rlwA3 ILE 25 HG23 -0.03 0.01 -0.02 -0.04 0.93 0.84 2rlwA3 ILE 25 HD13 -0.07 -0.01 0.02 -0.04 0.88 0.79 2rlwA3 SER 26 H -0.03 0.33 -0.57 -0.55 8.46 7.65 2rlwA3 SER 26 HA 0.06 -0.01 0.47 -0.75 4.49 4.26 2rlwA3 SER 26 HB2 0.09 0.02 0.19 -0.04 3.95 4.20 2rlwA3 SER 26 HB3 0.16 0.03 0.39 -0.04 3.93 4.46 2rlwA3 ALA 27 H 0.10 0.65 -0.13 -0.55 8.40 8.48 2rlwA3 ALA 27 HA 0.17 0.04 0.48 -0.75 4.34 4.28 2rlwA3 ALA 27 HB3 0.31 0.04 0.10 -0.04 1.41 1.82 2rlwA3 VAL 28 H 0.01 0.39 -0.27 -0.55 8.24 7.82 2rlwA3 VAL 28 HA 0.11 0.05 0.50 -0.75 4.13 4.03 2rlwA3 VAL 28 HB 0.00 0.13 0.23 -0.04 2.12 2.44 2rlwA3 VAL 28 HG13 0.05 -0.02 -0.05 -0.04 0.97 0.91 2rlwA3 VAL 28 HG23 -0.07 -0.01 0.02 -0.04 0.95 0.85 2rlwA3 ARG 29 H 0.07 0.68 0.04 -0.55 8.46 8.69 2rlwA3 ARG 29 HA 0.08 0.04 0.48 -0.75 4.34 4.18 2rlwA3 ARG 29 HB2 0.08 -0.04 0.08 -0.04 1.90 1.97 2rlwA3 ARG 29 HB3 0.05 -0.01 0.13 -0.04 1.80 1.93 2rlwA3 ARG 29 HG2 0.08 0.07 0.27 -0.04 1.67 2.05 2rlwA3 ARG 29 HG3 0.10 -0.02 -0.07 -0.04 1.67 1.64 2rlwA3 ARG 29 HD2 0.03 0.07 -0.33 -0.04 3.22 2.95 2rlwA3 ARG 29 HD3 0.05 -0.04 -0.01 -0.04 3.22 3.17 2rlwA3 GLY 30 H 0.13 0.38 -0.44 -0.55 8.43 7.95 2rlwA3 GLY 30 HA2 0.39 0.02 0.47 -0.51 4.01 4.38 2rlwA3 GLY 30 HA3 0.16 0.10 0.32 -0.51 4.01 4.09 2rlwA3 PHE 31 H 0.18 0.46 -0.26 -0.55 8.34 8.17 2rlwA3 PHE 31 HA -0.19 0.11 0.55 -0.75 4.62 4.34 2rlwA3 PHE 31 HB2 -0.03 -0.04 0.12 -0.04 3.15 3.16 2rlwA3 PHE 31 HB3 -0.03 0.30 0.28 -0.04 3.06 3.57 2rlwA3 PHE 31 HD2 -0.03 0.09 0.03 -0.04 7.28 7.33 2rlwA3 PHE 31 HE2 -0.01 -0.03 -0.03 -0.04 7.38 7.27 2rlwA3 PHE 31 HZ -0.01 -0.03 -0.03 -0.04 7.32 7.21 2rlwA3 ILE 32 H -0.01 0.35 -0.28 -0.55 8.25 7.76 2rlwA3 ILE 32 HA -0.55 0.02 0.38 -0.75 4.18 3.28 2rlwA3 ILE 32 HB 0.03 0.15 0.21 -0.04 1.89 2.24 2rlwA3 ILE 32 HG12 -0.04 -0.03 0.01 -0.04 1.49 1.39 2rlwA3 ILE 32 HG13 -0.10 -0.02 0.08 -0.04 1.21 1.13 2rlwA3 ILE 32 HG23 0.03 -0.00 -0.03 -0.04 0.93 0.89 2rlwA3 ILE 32 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.87 2rlwA3 HIS 33 H -0.18 0.29 -0.39 -0.55 8.41 7.58 2rlwA3 HIS 33 HA -0.08 0.07 0.55 -0.75 4.63 4.41 2rlwA3 HIS 33 HB2 -0.03 -0.06 0.10 -0.04 3.26 3.23 2rlwA3 HIS 33 HB3 -0.03 -0.02 0.07 -0.04 3.20 3.17 2rlwA3 HIS 33 HD2 0.01 0.19 0.21 -0.04 6.97 7.34 2rlwA3 HIS 33 HE1 0.02 -0.09 -0.02 -0.04 7.75 7.61 2rlwA3 GLY 34 H -0.51 0.07 -0.78 -0.55 8.43 6.66 2rlwA3 GLY 34 HA2 -0.16 0.03 0.13 -0.51 4.01 3.51 2rlwA3 GLY 34 HA3 -0.13 0.03 0.28 -0.51 4.01 3.68