============================================================================= 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 2.596 8.122 -0.112 -99.200 -91.000 HIS 3 0.900 8.756 6.604 3.294 -99.200 -91.000 TYR 5 0.840 8.657 3.981 -3.781 -99.200 -91.000 TYR 14 0.840 20.048 7.423 7.673 -99.200 -91.000 TRP 23 1.040 17.341 17.440 19.029 -99.200 -91.000 TRP6 23 1.020 16.667 16.973 21.229 -99.200 -91.000 PHE 31 1.000 21.247 12.920 32.316 -99.200 -91.000 HIS 33 0.900 28.234 17.779 30.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rlwA7 VAL 1 HA -0.02 0.08 0.14 -0.75 4.13 3.58 2rlwA7 VAL 1 HB 0.12 -0.30 0.17 -0.04 2.12 2.07 2rlwA7 VAL 1 HG13 0.06 0.06 0.08 -0.04 0.97 1.13 2rlwA7 VAL 1 HG23 0.07 0.03 0.03 -0.04 0.95 1.05 2rlwA7 PHE 2 H 0.17 0.13 0.11 -0.55 8.34 8.20 2rlwA7 PHE 2 HA -0.20 0.20 0.61 -0.75 4.62 4.48 2rlwA7 PHE 2 HB2 -0.05 0.03 0.09 -0.04 3.15 3.18 2rlwA7 PHE 2 HB3 -0.01 -0.04 0.10 -0.04 3.06 3.07 2rlwA7 PHE 2 HD2 0.01 -0.02 -0.08 -0.04 7.28 7.15 2rlwA7 PHE 2 HE2 0.03 0.00 0.01 -0.04 7.38 7.38 2rlwA7 PHE 2 HZ 0.03 0.01 0.02 -0.04 7.32 7.34 2rlwA7 HIS 3 H 0.16 -0.14 -0.42 -0.55 8.41 7.47 2rlwA7 HIS 3 HA 0.23 0.13 0.28 -0.75 4.63 4.51 2rlwA7 HIS 3 HB2 -0.03 0.18 0.17 -0.04 3.26 3.54 2rlwA7 HIS 3 HB3 0.23 -0.13 -0.29 -0.04 3.20 2.97 2rlwA7 HIS 3 HD2 0.06 0.02 -0.02 -0.04 6.97 6.98 2rlwA7 HIS 3 HE1 0.06 -0.02 -0.07 -0.04 7.75 7.69 2rlwA7 ALA 4 H 0.30 -0.03 0.07 -0.55 8.40 8.20 2rlwA7 ALA 4 HA 0.30 0.06 0.35 -0.75 4.34 4.29 2rlwA7 ALA 4 HB3 0.14 -0.01 0.08 -0.04 1.41 1.58 2rlwA7 TYR 5 H 0.41 -0.07 -0.56 -0.55 8.29 7.53 2rlwA7 TYR 5 HA -0.00 0.04 0.36 -0.75 4.56 4.20 2rlwA7 TYR 5 HB2 -0.01 -0.12 0.12 -0.04 3.06 3.01 2rlwA7 TYR 5 HB3 0.01 0.31 0.04 -0.04 2.98 3.30 2rlwA7 TYR 5 HD2 -0.04 -0.11 -0.27 -0.04 7.15 6.69 2rlwA7 TYR 5 HE2 -0.10 -0.00 -0.14 -0.04 6.85 6.57 2rlwA7 SER 6 H -0.23 0.11 0.09 -0.55 8.46 7.89 2rlwA7 SER 6 HA -0.30 -0.03 0.43 -0.75 4.49 3.84 2rlwA7 SER 6 HB2 -1.14 0.18 -0.13 -0.04 3.95 2.83 2rlwA7 SER 6 HB3 -0.47 -0.08 0.07 -0.04 3.93 3.41 2rlwA7 ALA 7 H -0.11 0.15 0.09 -0.55 8.40 7.98 2rlwA7 ALA 7 HA -0.07 0.20 0.45 -0.75 4.34 4.16 2rlwA7 ALA 7 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 2rlwA7 ARG 8 H -0.11 0.08 -0.18 -0.55 8.46 7.70 2rlwA7 ARG 8 HA -0.04 0.08 0.35 -0.75 4.34 3.98 2rlwA7 ARG 8 HB2 -0.09 -0.06 0.07 -0.04 1.90 1.78 2rlwA7 ARG 8 HB3 -0.08 0.08 -0.05 -0.04 1.80 1.71 2rlwA7 ARG 8 HG2 -0.04 0.03 0.03 -0.04 1.67 1.65 2rlwA7 ARG 8 HG3 -0.04 0.04 0.07 -0.04 1.67 1.71 2rlwA7 ARG 8 HD2 -0.03 0.05 0.00 -0.04 3.22 3.20 2rlwA7 ARG 8 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.16 2rlwA7 GLY 9 H -0.18 0.40 -0.73 -0.55 8.43 7.37 2rlwA7 GLY 9 HA2 -0.11 0.13 0.76 -0.51 4.01 4.28 2rlwA7 GLY 9 HA3 -0.21 0.10 0.26 -0.51 4.01 3.66 2rlwA7 VAL 10 H -0.17 0.38 0.20 -0.55 8.24 8.10 2rlwA7 VAL 10 HA -0.21 0.09 0.49 -0.75 4.13 3.75 2rlwA7 VAL 10 HB -0.13 0.34 0.14 -0.04 2.12 2.43 2rlwA7 VAL 10 HG13 0.00 -0.02 0.05 -0.04 0.97 0.96 2rlwA7 VAL 10 HG23 0.13 -0.02 -0.01 -0.04 0.95 1.02 2rlwA7 ARG 11 H 0.01 0.74 0.14 -0.55 8.46 8.79 2rlwA7 ARG 11 HA 0.27 0.05 0.42 -0.75 4.34 4.33 2rlwA7 ARG 11 HB2 0.29 -0.03 0.05 -0.04 1.90 2.17 2rlwA7 ARG 11 HB3 0.07 0.04 0.13 -0.04 1.80 2.00 2rlwA7 ARG 11 HG2 0.01 -0.01 0.02 -0.04 1.67 1.65 2rlwA7 ARG 11 HG3 0.06 0.01 -0.26 -0.04 1.67 1.44 2rlwA7 ARG 11 HD2 0.06 -0.01 -0.05 -0.04 3.22 3.18 2rlwA7 ARG 11 HD3 0.01 -0.06 -0.19 -0.04 3.22 2.94 2rlwA7 ASN 12 H 0.00 0.22 -0.57 -0.55 8.53 7.63 2rlwA7 ASN 12 HA -0.05 0.00 0.32 -0.75 4.76 4.28 2rlwA7 ASN 12 HB2 -0.04 0.11 0.09 -0.04 2.88 3.00 2rlwA7 ASN 12 HB3 -0.03 -0.01 -0.02 -0.04 2.79 2.69 2rlwA7 ASN 12 HD21 -0.03 -0.03 0.05 -0.04 7.03 6.97 2rlwA7 ASN 12 HD22 -0.03 -0.02 0.05 -0.04 7.74 7.70 2rlwA7 ASN 13 H 0.04 0.36 -0.78 -0.55 8.53 7.61 2rlwA7 ASN 13 HA 0.03 0.10 0.67 -0.75 4.76 4.80 2rlwA7 ASN 13 HB2 0.16 0.12 0.09 -0.04 2.88 3.20 2rlwA7 ASN 13 HB3 0.14 -0.09 0.13 -0.04 2.79 2.92 2rlwA7 ASN 13 HD21 0.03 -0.08 -0.22 -0.04 7.03 6.72 2rlwA7 ASN 13 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.67 2rlwA7 TYR 14 H 0.15 0.37 -0.17 -0.55 8.29 8.09 2rlwA7 TYR 14 HA 0.03 0.07 0.64 -0.75 4.56 4.54 2rlwA7 TYR 14 HB2 0.02 -0.03 0.09 -0.04 3.06 3.10 2rlwA7 TYR 14 HB3 0.01 0.03 0.30 -0.04 2.98 3.28 2rlwA7 TYR 14 HD2 -0.00 -0.08 -0.04 -0.04 7.15 6.99 2rlwA7 TYR 14 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.72 2rlwA7 LYS 15 H -0.62 0.58 0.06 -0.55 8.42 7.89 2rlwA7 LYS 15 HA -0.91 0.03 0.35 -0.75 4.32 3.04 2rlwA7 LYS 15 HB2 -0.30 -0.00 0.05 -0.04 1.87 1.58 2rlwA7 LYS 15 HB3 -0.69 -0.01 0.08 -0.04 1.79 1.13 2rlwA7 LYS 15 HG2 -0.24 -0.02 0.04 -0.04 1.46 1.20 2rlwA7 LYS 15 HG3 -0.23 0.07 -0.05 -0.04 1.46 1.21 2rlwA7 LYS 15 HD2 -0.13 -0.05 -0.02 -0.04 1.69 1.45 2rlwA7 LYS 15 HD3 -0.09 -0.03 0.05 -0.04 1.68 1.56 2rlwA7 LYS 15 HE2 -0.06 0.11 0.04 -0.04 2.99 3.03 2rlwA7 LYS 15 HE3 -0.11 -0.03 -0.29 -0.04 2.99 2.53 2rlwA7 SER 16 H -0.12 0.14 -1.03 -0.55 8.46 6.91 2rlwA7 SER 16 HA -0.05 0.09 0.50 -0.75 4.49 4.28 2rlwA7 SER 16 HB2 -0.02 0.10 0.07 -0.04 3.95 4.06 2rlwA7 SER 16 HB3 0.01 0.10 0.07 -0.04 3.93 4.08 2rlwA7 ALA 17 H 0.02 0.35 0.02 -0.55 8.40 8.24 2rlwA7 ALA 17 HA 0.05 0.03 0.44 -0.75 4.34 4.10 2rlwA7 ALA 17 HB3 0.07 0.03 0.15 -0.04 1.41 1.62 2rlwA7 VAL 18 H -0.03 0.19 -0.94 -0.55 8.24 6.91 2rlwA7 VAL 18 HA 0.02 0.03 0.50 -0.75 4.13 3.92 2rlwA7 VAL 18 HB -0.12 0.22 0.08 -0.04 2.12 2.25 2rlwA7 VAL 18 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.84 2rlwA7 VAL 18 HG23 0.18 -0.01 -0.09 -0.04 0.95 0.99 2rlwA7 GLY 19 H -0.01 0.45 -0.16 -0.55 8.43 8.17 2rlwA7 GLY 19 HA2 0.02 0.01 0.41 -0.51 4.01 3.94 2rlwA7 GLY 19 HA3 0.03 0.09 0.38 -0.51 4.01 4.00 2rlwA7 PRO 20 HA 0.39 0.08 0.57 -0.51 4.44 4.97 2rlwA7 PRO 20 HB2 0.44 0.00 0.00 -0.04 2.28 2.68 2rlwA7 PRO 20 HB3 0.38 0.03 0.10 -0.04 2.02 2.48 2rlwA7 PRO 20 HG2 0.11 0.07 0.08 -0.04 2.03 2.25 2rlwA7 PRO 20 HG3 0.13 0.03 0.06 -0.04 2.03 2.21 2rlwA7 PRO 20 HD2 0.05 0.00 -0.39 -0.04 3.68 3.29 2rlwA7 PRO 20 HD3 0.07 0.24 0.23 -0.04 3.65 4.14 2rlwA7 ALA 21 H -0.02 0.39 -0.45 -0.55 8.40 7.78 2rlwA7 ALA 21 HA -0.31 -0.04 0.39 -0.75 4.34 3.62 2rlwA7 ALA 21 HB3 -0.06 0.10 0.17 -0.04 1.41 1.59 2rlwA7 ASP 22 H -0.01 0.38 -0.71 -0.55 8.40 7.51 2rlwA7 ASP 22 HA -0.03 0.04 0.42 -0.75 4.63 4.31 2rlwA7 ASP 22 HB2 0.03 0.24 0.15 -0.04 2.71 3.10 2rlwA7 ASP 22 HB3 0.08 -0.00 -0.01 -0.04 2.70 2.73 2rlwA7 TRP 23 H 0.11 0.43 -0.10 -0.55 7.97 7.85 2rlwA7 TRP 23 HA 0.02 0.08 0.52 -0.75 4.62 4.48 2rlwA7 TRP 23 HB2 0.01 -0.02 0.09 -0.04 3.23 3.28 2rlwA7 TRP 23 HB3 0.01 0.00 0.19 -0.04 3.23 3.39 2rlwA7 TRP 23 HD1 0.01 -0.15 0.21 -0.04 7.22 7.25 2rlwA7 TRP 23 HE1 0.01 -0.02 -0.01 -0.04 10.20 10.13 2rlwA7 TRP 23 HE3 0.01 -0.06 -0.50 -0.04 7.59 7.00 2rlwA7 TRP 23 HZ2 0.00 0.00 -0.01 -0.04 7.44 7.39 2rlwA7 TRP 23 HZ3 -0.00 0.01 -0.04 -0.04 7.13 7.05 2rlwA7 TRP 23 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.14 2rlwA7 VAL 24 H -1.61 0.52 0.03 -0.55 8.24 6.63 2rlwA7 VAL 24 HA -1.89 0.05 0.40 -0.75 4.13 1.94 2rlwA7 VAL 24 HB -1.50 0.06 0.11 -0.04 2.12 0.74 2rlwA7 VAL 24 HG13 -0.41 0.03 -0.07 -0.04 0.97 0.47 2rlwA7 VAL 24 HG23 -0.95 -0.00 0.03 -0.04 0.95 -0.02 2rlwA7 ILE 25 H -0.33 0.73 -0.11 -0.55 8.25 7.99 2rlwA7 ILE 25 HA -0.12 0.00 0.47 -0.75 4.18 3.78 2rlwA7 ILE 25 HB -0.13 0.23 0.20 -0.04 1.89 2.15 2rlwA7 ILE 25 HG12 -0.03 -0.02 0.03 -0.04 1.49 1.43 2rlwA7 ILE 25 HG13 -0.05 -0.05 0.11 -0.04 1.21 1.17 2rlwA7 ILE 25 HG23 -0.03 0.01 -0.02 -0.04 0.93 0.84 2rlwA7 ILE 25 HD13 -0.05 -0.00 0.01 -0.04 0.88 0.80 2rlwA7 SER 26 H -0.03 0.33 -0.57 -0.55 8.46 7.65 2rlwA7 SER 26 HA 0.06 -0.01 0.47 -0.75 4.49 4.25 2rlwA7 SER 26 HB2 0.09 0.02 0.19 -0.04 3.95 4.20 2rlwA7 SER 26 HB3 0.16 0.03 0.39 -0.04 3.93 4.46 2rlwA7 ALA 27 H 0.10 0.65 -0.13 -0.55 8.40 8.48 2rlwA7 ALA 27 HA 0.17 0.03 0.48 -0.75 4.34 4.27 2rlwA7 ALA 27 HB3 0.31 0.04 0.10 -0.04 1.41 1.81 2rlwA7 VAL 28 H 0.01 0.38 -0.27 -0.55 8.24 7.81 2rlwA7 VAL 28 HA 0.11 0.06 0.50 -0.75 4.13 4.04 2rlwA7 VAL 28 HB 0.00 0.12 0.23 -0.04 2.12 2.44 2rlwA7 VAL 28 HG13 0.05 -0.02 -0.05 -0.04 0.97 0.91 2rlwA7 VAL 28 HG23 -0.07 -0.03 0.01 -0.04 0.95 0.81 2rlwA7 ARG 29 H 0.07 0.67 0.04 -0.55 8.46 8.69 2rlwA7 ARG 29 HA 0.08 0.04 0.48 -0.75 4.34 4.18 2rlwA7 ARG 29 HB2 0.08 -0.04 0.08 -0.04 1.90 1.97 2rlwA7 ARG 29 HB3 0.05 -0.01 0.13 -0.04 1.80 1.92 2rlwA7 ARG 29 HG2 0.08 0.07 0.27 -0.04 1.67 2.05 2rlwA7 ARG 29 HG3 0.10 -0.02 -0.07 -0.04 1.67 1.64 2rlwA7 ARG 29 HD2 0.03 0.07 -0.33 -0.04 3.22 2.95 2rlwA7 ARG 29 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.17 2rlwA7 GLY 30 H 0.13 0.38 -0.44 -0.55 8.43 7.95 2rlwA7 GLY 30 HA2 0.39 0.01 0.47 -0.51 4.01 4.37 2rlwA7 GLY 30 HA3 0.16 0.10 0.32 -0.51 4.01 4.08 2rlwA7 PHE 31 H 0.18 0.44 -0.26 -0.55 8.34 8.15 2rlwA7 PHE 31 HA -0.19 0.16 0.55 -0.75 4.62 4.39 2rlwA7 PHE 31 HB2 -0.03 -0.07 0.12 -0.04 3.15 3.13 2rlwA7 PHE 31 HB3 -0.03 0.25 0.28 -0.04 3.06 3.53 2rlwA7 PHE 31 HD2 -0.03 0.12 0.03 -0.04 7.28 7.36 2rlwA7 PHE 31 HE2 -0.01 -0.05 -0.03 -0.04 7.38 7.25 2rlwA7 PHE 31 HZ -0.01 -0.05 -0.03 -0.04 7.32 7.19 2rlwA7 ILE 32 H -0.01 0.32 -0.28 -0.55 8.25 7.73 2rlwA7 ILE 32 HA -0.55 0.02 0.38 -0.75 4.18 3.28 2rlwA7 ILE 32 HB 0.03 0.15 0.21 -0.04 1.89 2.24 2rlwA7 ILE 32 HG12 -0.04 -0.03 0.01 -0.04 1.49 1.38 2rlwA7 ILE 32 HG13 -0.10 -0.02 0.08 -0.04 1.21 1.13 2rlwA7 ILE 32 HG23 0.03 -0.00 -0.03 -0.04 0.93 0.88 2rlwA7 ILE 32 HD13 0.05 -0.01 -0.01 -0.04 0.88 0.87 2rlwA7 HIS 33 H -0.18 0.29 -0.39 -0.55 8.41 7.59 2rlwA7 HIS 33 HA -0.08 0.07 0.55 -0.75 4.63 4.41 2rlwA7 HIS 33 HB2 -0.03 -0.07 0.10 -0.04 3.26 3.22 2rlwA7 HIS 33 HB3 -0.03 -0.02 0.07 -0.04 3.20 3.17 2rlwA7 HIS 33 HD2 0.01 0.20 0.20 -0.04 6.97 7.34 2rlwA7 HIS 33 HE1 0.02 -0.11 -0.02 -0.04 7.75 7.59 2rlwA7 GLY 34 H -0.51 0.16 -0.78 -0.55 8.43 6.76 2rlwA7 GLY 34 HA2 -0.11 0.14 0.64 -0.51 4.01 4.17 2rlwA7 GLY 34 HA3 -0.22 -0.01 0.15 -0.51 4.01 3.43