============================================================================= 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 5.381 -2.474 3.389 -99.200 -91.000 HIS 3 0.900 3.046 7.683 2.200 -99.200 -91.000 TYR 5 0.840 5.890 2.553 -3.170 -99.200 -91.000 TYR 14 0.840 20.171 7.793 7.163 -99.200 -91.000 TRP 23 1.040 18.110 17.866 18.621 -99.200 -91.000 TRP6 23 1.020 17.376 17.498 20.821 -99.200 -91.000 PHE 31 1.000 19.505 12.322 31.334 -99.200 -91.000 HIS 33 0.900 27.309 16.438 31.380 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlwA13 VAL 1 HA 0.07 -0.00 0.17 -0.75 4.13 3.61 2rlwA13 VAL 1 HB 0.05 -0.26 0.11 -0.04 2.12 1.98 2rlwA13 VAL 1 HG13 0.01 0.03 0.03 -0.04 0.97 1.00 2rlwA13 VAL 1 HG23 -0.12 -0.02 -0.08 -0.04 0.95 0.68 2rlwA13 PHE 2 H 0.21 0.01 0.05 -0.55 8.34 8.06 2rlwA13 PHE 2 HA 0.13 0.10 0.47 -0.75 4.62 4.57 2rlwA13 PHE 2 HB2 0.07 -0.03 -0.08 -0.04 3.15 3.07 2rlwA13 PHE 2 HB3 0.10 0.01 0.22 -0.04 3.06 3.35 2rlwA13 PHE 2 HD2 0.05 -0.09 -0.11 -0.04 7.28 7.09 2rlwA13 PHE 2 HE2 0.00 -0.04 0.01 -0.04 7.38 7.31 2rlwA13 PHE 2 HZ -0.00 -0.04 0.02 -0.04 7.32 7.25 2rlwA13 HIS 3 H 0.33 -0.14 0.12 -0.55 8.41 8.18 2rlwA13 HIS 3 HA 0.10 0.14 0.39 -0.75 4.63 4.50 2rlwA13 HIS 3 HB2 0.09 0.21 0.22 -0.04 3.26 3.74 2rlwA13 HIS 3 HB3 0.11 -0.12 -0.23 -0.04 3.20 2.92 2rlwA13 HIS 3 HD2 0.01 0.02 0.03 -0.04 6.97 6.99 2rlwA13 HIS 3 HE1 0.01 0.01 -0.07 -0.04 7.75 7.66 2rlwA13 ALA 4 H 0.28 -0.03 0.17 -0.55 8.40 8.27 2rlwA13 ALA 4 HA 0.14 0.15 0.49 -0.75 4.34 4.37 2rlwA13 ALA 4 HB3 0.14 0.01 0.09 -0.04 1.41 1.61 2rlwA13 TYR 5 H 0.25 -0.19 -0.13 -0.55 8.29 7.68 2rlwA13 TYR 5 HA -0.04 0.01 0.19 -0.75 4.56 3.96 2rlwA13 TYR 5 HB2 -0.04 0.27 -0.69 -0.04 3.06 2.56 2rlwA13 TYR 5 HB3 -0.03 -0.09 0.09 -0.04 2.98 2.91 2rlwA13 TYR 5 HD2 -0.01 -0.17 -0.16 -0.04 7.15 6.76 2rlwA13 TYR 5 HE2 0.03 0.02 -0.12 -0.04 6.85 6.75 2rlwA13 SER 6 H 0.07 0.12 0.10 -0.55 8.46 8.20 2rlwA13 SER 6 HA 0.02 0.00 0.44 -0.75 4.49 4.20 2rlwA13 SER 6 HB2 0.05 0.22 0.01 -0.04 3.95 4.19 2rlwA13 SER 6 HB3 0.03 -0.07 0.07 -0.04 3.93 3.92 2rlwA13 ALA 7 H -0.03 0.20 0.10 -0.55 8.40 8.12 2rlwA13 ALA 7 HA -0.01 0.12 0.39 -0.75 4.34 4.09 2rlwA13 ALA 7 HB3 -0.03 0.05 0.08 -0.04 1.41 1.47 2rlwA13 ARG 8 H 0.01 0.09 -0.18 -0.55 8.46 7.82 2rlwA13 ARG 8 HA 0.02 0.11 0.39 -0.75 4.34 4.11 2rlwA13 ARG 8 HB2 0.01 -0.05 0.06 -0.04 1.90 1.88 2rlwA13 ARG 8 HB3 0.01 0.08 -0.01 -0.04 1.80 1.84 2rlwA13 ARG 8 HG2 0.01 0.06 0.03 -0.04 1.67 1.73 2rlwA13 ARG 8 HG3 0.01 0.03 0.06 -0.04 1.67 1.73 2rlwA13 ARG 8 HD2 0.00 -0.00 0.03 -0.04 3.22 3.21 2rlwA13 ARG 8 HD3 0.00 0.06 0.01 -0.04 3.22 3.25 2rlwA13 GLY 9 H 0.03 0.36 -0.65 -0.55 8.43 7.62 2rlwA13 GLY 9 HA2 0.03 0.15 0.78 -0.51 4.01 4.46 2rlwA13 GLY 9 HA3 0.03 0.11 0.26 -0.51 4.01 3.90 2rlwA13 VAL 10 H 0.04 0.39 0.17 -0.55 8.24 8.28 2rlwA13 VAL 10 HA 0.06 0.10 0.48 -0.75 4.13 4.01 2rlwA13 VAL 10 HB 0.03 0.20 0.02 -0.04 2.12 2.32 2rlwA13 VAL 10 HG13 0.01 0.03 0.02 -0.04 0.97 0.99 2rlwA13 VAL 10 HG23 0.03 -0.02 0.00 -0.04 0.95 0.93 2rlwA13 ARG 11 H 0.07 0.59 0.07 -0.55 8.46 8.63 2rlwA13 ARG 11 HA 0.27 0.09 0.47 -0.75 4.34 4.40 2rlwA13 ARG 11 HB2 0.29 -0.01 0.03 -0.04 1.90 2.17 2rlwA13 ARG 11 HB3 0.09 0.02 0.12 -0.04 1.80 1.99 2rlwA13 ARG 11 HG2 0.06 -0.04 0.08 -0.04 1.67 1.73 2rlwA13 ARG 11 HG3 0.08 0.02 -0.12 -0.04 1.67 1.62 2rlwA13 ARG 11 HD2 0.03 0.02 -0.19 -0.04 3.22 3.04 2rlwA13 ARG 11 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.17 2rlwA13 ASN 12 H 0.06 0.19 -0.48 -0.55 8.53 7.76 2rlwA13 ASN 12 HA -0.02 0.02 0.33 -0.75 4.76 4.33 2rlwA13 ASN 12 HB2 0.02 0.06 0.14 -0.04 2.88 3.06 2rlwA13 ASN 12 HB3 0.00 -0.01 0.01 -0.04 2.79 2.75 2rlwA13 ASN 12 HD21 -0.00 -0.03 0.05 -0.04 7.03 7.01 2rlwA13 ASN 12 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.73 2rlwA13 ASN 13 H 0.06 0.25 -0.88 -0.55 8.53 7.41 2rlwA13 ASN 13 HA 0.01 0.11 0.66 -0.75 4.76 4.79 2rlwA13 ASN 13 HB2 0.06 0.21 0.20 -0.04 2.88 3.32 2rlwA13 ASN 13 HB3 0.05 -0.09 0.08 -0.04 2.79 2.79 2rlwA13 ASN 13 HD21 0.04 -0.02 0.01 -0.04 7.03 7.02 2rlwA13 ASN 13 HD22 0.05 -0.04 0.04 -0.04 7.74 7.74 2rlwA13 TYR 14 H 0.15 0.35 -0.23 -0.55 8.29 8.01 2rlwA13 TYR 14 HA 0.01 0.08 0.64 -0.75 4.56 4.53 2rlwA13 TYR 14 HB2 0.00 -0.02 0.11 -0.04 3.06 3.11 2rlwA13 TYR 14 HB3 0.00 0.03 0.34 -0.04 2.98 3.31 2rlwA13 TYR 14 HD2 -0.00 -0.08 -0.04 -0.04 7.15 7.00 2rlwA13 TYR 14 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.73 2rlwA13 LYS 15 H -0.60 0.55 0.05 -0.55 8.42 7.87 2rlwA13 LYS 15 HA -0.91 0.04 0.35 -0.75 4.32 3.04 2rlwA13 LYS 15 HB2 -0.30 -0.00 0.06 -0.04 1.87 1.59 2rlwA13 LYS 15 HB3 -0.68 -0.01 0.08 -0.04 1.79 1.15 2rlwA13 LYS 15 HG2 -0.22 -0.03 0.05 -0.04 1.46 1.21 2rlwA13 LYS 15 HG3 -0.22 0.05 -0.05 -0.04 1.46 1.20 2rlwA13 LYS 15 HD2 -0.13 -0.05 -0.07 -0.04 1.69 1.41 2rlwA13 LYS 15 HD3 -0.09 -0.05 0.02 -0.04 1.68 1.51 2rlwA13 LYS 15 HE2 -0.05 -0.01 0.14 -0.04 2.99 3.03 2rlwA13 LYS 15 HE3 -0.08 0.06 0.03 -0.04 2.99 2.96 2rlwA13 SER 16 H -0.12 0.13 -1.02 -0.55 8.46 6.90 2rlwA13 SER 16 HA -0.05 0.09 0.50 -0.75 4.49 4.28 2rlwA13 SER 16 HB2 -0.03 0.09 0.06 -0.04 3.95 4.04 2rlwA13 SER 16 HB3 0.00 0.06 0.04 -0.04 3.93 3.99 2rlwA13 ALA 17 H 0.01 0.35 0.02 -0.55 8.40 8.23 2rlwA13 ALA 17 HA 0.04 0.03 0.44 -0.75 4.34 4.10 2rlwA13 ALA 17 HB3 0.06 0.02 0.15 -0.04 1.41 1.60 2rlwA13 VAL 18 H -0.04 0.19 -0.94 -0.55 8.24 6.90 2rlwA13 VAL 18 HA 0.02 0.03 0.50 -0.75 4.13 3.93 2rlwA13 VAL 18 HB -0.13 0.21 0.08 -0.04 2.12 2.25 2rlwA13 VAL 18 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 2rlwA13 VAL 18 HG23 0.17 -0.01 -0.09 -0.04 0.95 0.98 2rlwA13 GLY 19 H -0.01 0.46 -0.17 -0.55 8.43 8.16 2rlwA13 GLY 19 HA2 0.02 0.02 0.41 -0.51 4.01 3.94 2rlwA13 GLY 19 HA3 0.03 0.09 0.38 -0.51 4.01 4.00 2rlwA13 PRO 20 HA 0.38 0.08 0.57 -0.51 4.44 4.96 2rlwA13 PRO 20 HB2 0.44 0.00 0.01 -0.04 2.28 2.69 2rlwA13 PRO 20 HB3 0.36 0.03 0.10 -0.04 2.02 2.47 2rlwA13 PRO 20 HG2 0.11 0.07 0.08 -0.04 2.03 2.25 2rlwA13 PRO 20 HG3 0.13 0.03 0.06 -0.04 2.03 2.20 2rlwA13 PRO 20 HD2 0.04 0.00 -0.38 -0.04 3.68 3.31 2rlwA13 PRO 20 HD3 0.06 0.24 0.23 -0.04 3.65 4.14 2rlwA13 ALA 21 H -0.01 0.39 -0.47 -0.55 8.40 7.76 2rlwA13 ALA 21 HA -0.30 -0.04 0.40 -0.75 4.34 3.64 2rlwA13 ALA 21 HB3 -0.06 0.10 0.17 -0.04 1.41 1.59 2rlwA13 ASP 22 H -0.01 0.39 -0.69 -0.55 8.40 7.54 2rlwA13 ASP 22 HA -0.03 0.05 0.43 -0.75 4.63 4.32 2rlwA13 ASP 22 HB2 0.03 0.23 0.16 -0.04 2.71 3.09 2rlwA13 ASP 22 HB3 0.08 -0.00 -0.02 -0.04 2.70 2.72 2rlwA13 TRP 23 H 0.11 0.42 -0.13 -0.55 7.97 7.82 2rlwA13 TRP 23 HA 0.02 0.08 0.53 -0.75 4.62 4.48 2rlwA13 TRP 23 HB2 0.01 -0.02 0.10 -0.04 3.23 3.28 2rlwA13 TRP 23 HB3 0.01 0.00 0.20 -0.04 3.23 3.40 2rlwA13 TRP 23 HD1 0.00 -0.16 0.21 -0.04 7.22 7.24 2rlwA13 TRP 23 HE1 0.00 -0.02 -0.01 -0.04 10.20 10.13 2rlwA13 TRP 23 HE3 0.01 -0.06 -0.48 -0.04 7.59 7.01 2rlwA13 TRP 23 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.38 2rlwA13 TRP 23 HZ3 -0.01 -0.00 -0.04 -0.04 7.13 7.03 2rlwA13 TRP 23 HH2 -0.02 0.01 -0.02 -0.04 7.19 7.13 2rlwA13 VAL 24 H -1.62 0.51 0.04 -0.55 8.24 6.62 2rlwA13 VAL 24 HA -1.96 0.04 0.40 -0.75 4.13 1.85 2rlwA13 VAL 24 HB -1.49 0.06 0.12 -0.04 2.12 0.77 2rlwA13 VAL 24 HG13 -0.41 0.02 -0.08 -0.04 0.97 0.46 2rlwA13 VAL 24 HG23 -0.98 0.00 0.02 -0.04 0.95 -0.04 2rlwA13 ILE 25 H -0.34 0.71 -0.10 -0.55 8.25 7.98 2rlwA13 ILE 25 HA -0.12 -0.00 0.42 -0.75 4.18 3.72 2rlwA13 ILE 25 HB -0.13 0.24 0.20 -0.04 1.89 2.16 2rlwA13 ILE 25 HG12 -0.04 0.00 0.02 -0.04 1.49 1.43 2rlwA13 ILE 25 HG13 -0.03 -0.04 0.06 -0.04 1.21 1.16 2rlwA13 ILE 25 HG23 -0.04 0.02 -0.02 -0.04 0.93 0.86 2rlwA13 ILE 25 HD13 -0.07 -0.01 0.03 -0.04 0.88 0.79 2rlwA13 SER 26 H -0.04 0.32 -0.62 -0.55 8.46 7.58 2rlwA13 SER 26 HA 0.05 -0.00 0.46 -0.75 4.49 4.25 2rlwA13 SER 26 HB2 0.08 0.03 0.19 -0.04 3.95 4.22 2rlwA13 SER 26 HB3 0.16 0.08 0.37 -0.04 3.93 4.50 2rlwA13 ALA 27 H 0.12 0.73 -0.00 -0.55 8.40 8.70 2rlwA13 ALA 27 HA 0.17 0.02 0.49 -0.75 4.34 4.27 2rlwA13 ALA 27 HB3 0.30 0.01 0.11 -0.04 1.41 1.79 2rlwA13 VAL 28 H -0.00 0.53 -0.26 -0.55 8.24 7.96 2rlwA13 VAL 28 HA 0.11 0.02 0.44 -0.75 4.13 3.95 2rlwA13 VAL 28 HB -0.01 0.15 0.23 -0.04 2.12 2.45 2rlwA13 VAL 28 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.89 2rlwA13 VAL 28 HG23 -0.12 -0.05 -0.08 -0.04 0.95 0.66 2rlwA13 ARG 29 H 0.07 0.61 -0.04 -0.55 8.46 8.54 2rlwA13 ARG 29 HA 0.08 0.04 0.47 -0.75 4.34 4.18 2rlwA13 ARG 29 HB2 0.06 -0.05 0.11 -0.04 1.90 1.98 2rlwA13 ARG 29 HB3 0.05 0.08 0.16 -0.04 1.80 2.06 2rlwA13 ARG 29 HG2 0.11 0.28 0.04 -0.04 1.67 2.07 2rlwA13 ARG 29 HG3 0.11 -0.07 -0.23 -0.04 1.67 1.43 2rlwA13 ARG 29 HD2 0.06 -0.01 0.10 -0.04 3.22 3.32 2rlwA13 ARG 29 HD3 0.05 -0.05 0.01 -0.04 3.22 3.18 2rlwA13 GLY 30 H 0.13 0.32 -0.43 -0.55 8.43 7.90 2rlwA13 GLY 30 HA2 0.42 0.04 0.49 -0.51 4.01 4.45 2rlwA13 GLY 30 HA3 0.17 0.06 0.32 -0.51 4.01 4.04 2rlwA13 PHE 31 H 0.18 0.60 -0.15 -0.55 8.34 8.42 2rlwA13 PHE 31 HA -0.18 0.03 0.56 -0.75 4.62 4.27 2rlwA13 PHE 31 HB2 -0.03 -0.08 0.11 -0.04 3.15 3.11 2rlwA13 PHE 31 HB3 -0.02 0.26 0.26 -0.04 3.06 3.52 2rlwA13 PHE 31 HD2 -0.03 0.07 0.02 -0.04 7.28 7.31 2rlwA13 PHE 31 HE2 -0.01 -0.03 -0.03 -0.04 7.38 7.27 2rlwA13 PHE 31 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.21 2rlwA13 ILE 32 H -0.02 0.33 -0.29 -0.55 8.25 7.73 2rlwA13 ILE 32 HA -0.53 0.02 0.39 -0.75 4.18 3.29 2rlwA13 ILE 32 HB 0.02 0.15 0.21 -0.04 1.89 2.22 2rlwA13 ILE 32 HG12 -0.04 -0.02 0.01 -0.04 1.49 1.39 2rlwA13 ILE 32 HG13 -0.11 -0.02 0.08 -0.04 1.21 1.12 2rlwA13 ILE 32 HG23 0.04 -0.01 -0.03 -0.04 0.93 0.89 2rlwA13 ILE 32 HD13 0.04 -0.01 -0.00 -0.04 0.88 0.87 2rlwA13 HIS 33 H -0.16 0.25 -0.39 -0.55 8.41 7.56 2rlwA13 HIS 33 HA -0.08 0.09 0.56 -0.75 4.63 4.44 2rlwA13 HIS 33 HB2 -0.03 -0.05 0.10 -0.04 3.26 3.24 2rlwA13 HIS 33 HB3 -0.03 -0.03 0.07 -0.04 3.20 3.16 2rlwA13 HIS 33 HD2 0.01 0.23 0.24 -0.04 6.97 7.40 2rlwA13 HIS 33 HE1 0.02 -0.11 -0.02 -0.04 7.75 7.60 2rlwA13 GLY 34 H -0.50 0.04 -0.77 -0.55 8.43 6.66 2rlwA13 GLY 34 HA2 -0.14 0.04 0.29 -0.51 4.01 3.68 2rlwA13 GLY 34 HA3 -0.22 0.01 0.21 -0.51 4.01 3.49