============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 12 1.040 6.723 9.761 3.499 -99.200 -91.000 TRP6 12 1.020 7.904 11.624 2.660 -99.200 -91.000 TYR 16 0.840 -1.662 2.187 10.671 -99.200 -91.000 TYR 21 0.840 -7.496 -5.449 1.114 -99.200 -91.000 TYR 22 0.840 -0.615 -7.839 5.391 -99.200 -91.000 TYR 30 0.840 3.631 7.718 -5.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v91A6 ALA 1 HA 0.01 -0.13 0.20 -0.75 4.34 3.66 1v91A6 ALA 1 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 1v91A6 CYS 2 H 0.00 0.01 0.04 -0.55 8.50 8.00 1v91A6 CYS 2 HA 0.04 0.21 0.50 -0.75 4.58 4.57 1v91A6 CYS 2 HB2 0.01 -0.04 -0.13 -0.04 2.97 2.76 1v91A6 CYS 2 HB3 -0.00 0.03 -0.08 -0.04 2.97 2.87 1v91A6 VAL 3 H 0.06 0.17 0.14 -0.55 8.24 8.06 1v91A6 VAL 3 HA 0.04 0.11 0.68 -0.75 4.13 4.20 1v91A6 VAL 3 HB 0.03 -0.01 -0.05 -0.04 2.12 2.05 1v91A6 VAL 3 HG13 0.02 0.05 -0.11 -0.04 0.97 0.89 1v91A6 VAL 3 HG23 0.08 0.04 -0.04 -0.04 0.95 0.99 1v91A6 GLY 4 H 0.04 0.11 0.09 -0.55 8.43 8.13 1v91A6 GLY 4 HA2 0.17 0.06 0.33 -0.51 4.01 4.06 1v91A6 GLY 4 HA3 0.05 0.02 0.37 -0.51 4.01 3.95 1v91A6 ASP 5 H -0.01 0.12 0.16 -0.55 8.40 8.12 1v91A6 ASP 5 HA -0.21 0.10 0.83 -0.75 4.63 4.59 1v91A6 ASP 5 HB2 -0.14 0.01 0.20 -0.04 2.71 2.73 1v91A6 ASP 5 HB3 -0.16 0.06 0.04 -0.04 2.70 2.60 1v91A6 GLY 6 H -0.09 0.32 0.57 -0.55 8.43 8.68 1v91A6 GLY 6 HA2 -0.04 -0.05 0.27 -0.51 4.01 3.67 1v91A6 GLY 6 HA3 -0.05 0.07 0.57 -0.51 4.01 4.09 1v91A6 GLN 7 H -0.03 0.13 -0.67 -0.55 8.47 7.35 1v91A6 GLN 7 HA -0.05 0.02 0.44 -0.75 4.36 4.01 1v91A6 GLN 7 HB2 -0.01 -0.09 -0.10 -0.04 2.15 1.91 1v91A6 GLN 7 HB3 0.01 0.06 -0.10 -0.04 2.02 1.95 1v91A6 GLN 7 HG2 -0.01 -0.06 -0.09 -0.04 2.40 2.20 1v91A6 GLN 7 HG3 -0.04 0.24 -0.14 -0.04 2.39 2.40 1v91A6 GLN 7 HE21 -0.06 0.10 -0.00 -0.04 6.97 6.97 1v91A6 GLN 7 HE22 -0.04 -0.03 -0.01 -0.04 7.69 7.57 1v91A6 ARG 8 H -0.11 0.07 0.17 -0.55 8.46 8.03 1v91A6 ARG 8 HA -0.06 0.03 0.62 -0.75 4.34 4.17 1v91A6 ARG 8 HB2 -0.32 -0.13 0.09 -0.04 1.90 1.50 1v91A6 ARG 8 HB3 -0.33 0.18 -0.10 -0.04 1.80 1.51 1v91A6 ARG 8 HG2 -0.14 0.11 -0.22 -0.04 1.67 1.38 1v91A6 ARG 8 HG3 -0.25 -0.08 -0.01 -0.04 1.67 1.29 1v91A6 ARG 8 HD2 -0.74 0.03 -0.13 -0.04 3.22 2.34 1v91A6 ARG 8 HD3 -0.40 -0.02 -0.08 -0.04 3.22 2.68 1v91A6 CYS 9 H 0.01 0.62 0.12 -0.55 8.50 8.71 1v91A6 CYS 9 HA 0.01 0.02 0.37 -0.75 4.58 4.23 1v91A6 CYS 9 HB2 0.07 0.11 -0.10 -0.04 2.97 3.01 1v91A6 CYS 9 HB3 0.04 -0.12 -0.08 -0.04 2.97 2.76 1v91A6 ALA 10 H -0.01 0.10 0.10 -0.55 8.40 8.04 1v91A6 ALA 10 HA -0.04 0.07 0.30 -0.75 4.34 3.92 1v91A6 ALA 10 HB3 -0.05 -0.01 0.13 -0.04 1.41 1.43 1v91A6 SER 11 H -0.11 0.09 0.12 -0.55 8.46 8.01 1v91A6 SER 11 HA -0.31 0.04 0.39 -0.75 4.49 3.86 1v91A6 SER 11 HB2 -0.64 0.03 0.08 -0.04 3.95 3.38 1v91A6 SER 11 HB3 -0.51 -0.07 -0.21 -0.04 3.93 3.11 1v91A6 TRP 12 H -0.45 -0.13 0.27 -0.55 7.97 7.11 1v91A6 TRP 12 HA 0.08 0.18 0.96 -0.75 4.62 5.08 1v91A6 TRP 12 HB2 0.01 0.02 -0.04 -0.04 3.23 3.18 1v91A6 TRP 12 HB3 -0.01 0.02 0.01 -0.04 3.23 3.21 1v91A6 TRP 12 HD1 -0.00 -0.01 -0.02 -0.04 7.22 7.15 1v91A6 TRP 12 HE1 -0.01 0.02 -0.03 -0.04 10.20 10.13 1v91A6 TRP 12 HE3 -0.05 0.05 -0.07 -0.04 7.59 7.48 1v91A6 TRP 12 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.37 1v91A6 TRP 12 HZ3 -0.04 0.01 -0.02 -0.04 7.13 7.03 1v91A6 TRP 12 HH2 -0.02 -0.01 -0.01 -0.04 7.19 7.11 1v91A6 SER 13 H 0.37 -0.12 0.05 -0.55 8.46 8.21 1v91A6 SER 13 HA 0.11 0.07 0.30 -0.75 4.49 4.21 1v91A6 SER 13 HB2 0.08 0.01 0.14 -0.04 3.95 4.14 1v91A6 SER 13 HB3 0.13 0.18 0.21 -0.04 3.93 4.40 1v91A6 GLY 14 H 0.03 0.20 0.02 -0.55 8.43 8.13 1v91A6 GLY 14 HA2 0.00 0.15 0.78 -0.51 4.01 4.43 1v91A6 GLY 14 HA3 -0.02 -0.05 0.35 -0.51 4.01 3.77 1v91A6 PRO 15 HA -0.28 0.06 0.44 -0.51 4.44 4.16 1v91A6 PRO 15 HB2 -0.00 0.19 0.06 -0.04 2.28 2.49 1v91A6 PRO 15 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 1v91A6 PRO 15 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 1v91A6 PRO 15 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 1v91A6 PRO 15 HD2 -0.04 -0.10 0.27 -0.04 3.68 3.77 1v91A6 PRO 15 HD3 -0.05 0.13 0.19 -0.04 3.65 3.88 1v91A6 TYR 16 H 0.05 0.06 0.12 -0.55 8.29 7.97 1v91A6 TYR 16 HA 0.06 0.19 0.66 -0.75 4.56 4.72 1v91A6 TYR 16 HB2 0.03 0.07 0.04 -0.04 3.06 3.16 1v91A6 TYR 16 HB3 0.06 -0.04 0.17 -0.04 2.98 3.13 1v91A6 TYR 16 HD2 0.04 -0.01 0.03 -0.04 7.15 7.16 1v91A6 TYR 16 HE2 0.03 -0.01 -0.00 -0.04 6.85 6.82 1v91A6 CYS 17 H 0.24 0.13 0.10 -0.55 8.50 8.42 1v91A6 CYS 17 HA 0.11 0.11 0.76 -0.75 4.58 4.82 1v91A6 CYS 17 HB2 0.19 -0.07 -0.26 -0.04 2.97 2.79 1v91A6 CYS 17 HB3 0.15 0.06 -0.44 -0.04 2.97 2.70 1v91A6 CYS 18 H 0.04 0.25 0.08 -0.55 8.50 8.32 1v91A6 CYS 18 HA -0.11 0.06 0.29 -0.75 4.58 4.07 1v91A6 CYS 18 HB2 -1.06 -0.04 -0.06 -0.04 2.97 1.77 1v91A6 CYS 18 HB3 -0.46 -0.09 0.08 -0.04 2.97 2.46 1v91A6 ASP 19 H -0.24 0.12 0.08 -0.55 8.40 7.82 1v91A6 ASP 19 HA -0.10 0.16 0.55 -0.75 4.63 4.48 1v91A6 ASP 19 HB2 -0.10 -0.01 0.16 -0.04 2.71 2.72 1v91A6 ASP 19 HB3 -0.13 -0.01 0.25 -0.04 2.70 2.77 1v91A6 GLY 20 H -0.12 0.54 0.20 -0.55 8.43 8.49 1v91A6 GLY 20 HA2 -0.09 0.01 0.33 -0.51 4.01 3.74 1v91A6 GLY 20 HA3 -0.11 0.14 0.78 -0.51 4.01 4.32 1v91A6 TYR 21 H -0.26 0.11 -0.35 -0.55 8.29 7.23 1v91A6 TYR 21 HA -0.36 0.02 0.51 -0.75 4.56 3.98 1v91A6 TYR 21 HB2 -0.05 -0.09 -0.13 -0.04 3.06 2.75 1v91A6 TYR 21 HB3 -0.07 0.15 -0.32 -0.04 2.98 2.70 1v91A6 TYR 21 HD2 -0.09 0.12 -0.36 -0.04 7.15 6.78 1v91A6 TYR 21 HE2 -0.04 0.01 -0.12 -0.04 6.85 6.65 1v91A6 TYR 22 H 0.05 0.85 0.29 -0.55 8.29 8.93 1v91A6 TYR 22 HA 0.10 0.13 0.80 -0.75 4.56 4.84 1v91A6 TYR 22 HB2 0.06 0.07 -0.01 -0.04 3.06 3.14 1v91A6 TYR 22 HB3 0.06 -0.07 0.12 -0.04 2.98 3.05 1v91A6 TYR 22 HD2 0.06 0.08 0.03 -0.04 7.15 7.29 1v91A6 TYR 22 HE2 0.04 -0.05 -0.05 -0.04 6.85 6.74 1v91A6 CYS 23 H 0.21 0.17 0.15 -0.55 8.50 8.48 1v91A6 CYS 23 HA 0.10 0.35 1.23 -0.75 4.58 5.51 1v91A6 CYS 23 HB2 0.11 -0.07 -0.11 -0.04 2.97 2.86 1v91A6 CYS 23 HB3 0.10 -0.03 0.14 -0.04 2.97 3.14 1v91A6 SER 24 H 0.07 0.57 0.31 -0.55 8.46 8.87 1v91A6 SER 24 HA 0.06 0.17 0.85 -0.75 4.49 4.81 1v91A6 SER 24 HB2 0.06 0.04 0.09 -0.04 3.95 4.10 1v91A6 SER 24 HB3 0.05 -0.11 0.07 -0.04 3.93 3.90 1v91A6 CYS 25 H 0.04 0.13 0.06 -0.55 8.50 8.19 1v91A6 CYS 25 HA 0.07 0.14 0.77 -0.75 4.58 4.80 1v91A6 CYS 25 HB2 0.04 -0.03 0.21 -0.04 2.97 3.15 1v91A6 CYS 25 HB3 0.07 0.04 0.16 -0.04 2.97 3.20 1v91A6 ARG 26 H 0.04 0.08 -0.00 -0.55 8.46 8.02 1v91A6 ARG 26 HA 0.03 0.05 0.36 -0.75 4.34 4.02 1v91A6 ARG 26 HB2 0.03 -0.01 0.10 -0.04 1.90 1.98 1v91A6 ARG 26 HB3 0.03 0.10 -0.05 -0.04 1.80 1.84 1v91A6 ARG 26 HG2 0.02 -0.03 0.15 -0.04 1.67 1.76 1v91A6 ARG 26 HG3 0.02 0.02 0.05 -0.04 1.67 1.72 1v91A6 ARG 26 HD2 0.02 0.06 0.03 -0.04 3.22 3.28 1v91A6 ARG 26 HD3 0.02 0.01 0.04 -0.04 3.22 3.25 1v91A6 SER 27 H 0.02 0.08 0.10 -0.55 8.46 8.11 1v91A6 SER 27 HA 0.02 0.08 0.42 -0.75 4.49 4.26 1v91A6 SER 27 HB2 0.02 -0.03 0.17 -0.04 3.95 4.07 1v91A6 SER 27 HB3 0.02 0.01 0.24 -0.04 3.93 4.16 1v91A6 MET 28 H 0.04 0.54 0.26 -0.55 8.47 8.77 1v91A6 MET 28 HA 0.04 0.03 0.35 -0.75 4.52 4.19 1v91A6 MET 28 HB2 0.06 -0.12 -0.58 -0.04 2.15 1.47 1v91A6 MET 28 HB3 0.09 0.02 -0.20 -0.04 2.03 1.90 1v91A6 MET 28 HG2 0.04 0.06 0.28 -0.04 2.63 2.97 1v91A6 MET 28 HG3 0.04 -0.07 0.00 -0.04 2.56 2.49 1v91A6 MET 28 HE3 0.03 -0.01 0.02 -0.04 2.10 2.10 1v91A6 PRO 29 HA 0.05 0.05 0.40 -0.51 4.44 4.42 1v91A6 PRO 29 HB2 -0.07 0.03 0.26 -0.04 2.28 2.46 1v91A6 PRO 29 HB3 0.01 0.01 0.14 -0.04 2.02 2.14 1v91A6 PRO 29 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 1v91A6 PRO 29 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1v91A6 PRO 29 HD2 0.02 0.12 0.11 -0.04 3.68 3.90 1v91A6 PRO 29 HD3 0.02 0.09 0.14 -0.04 3.65 3.86 1v91A6 TYR 30 H 0.14 0.53 0.33 -0.55 8.29 8.74 1v91A6 TYR 30 HA 0.07 0.09 0.44 -0.75 4.56 4.40 1v91A6 TYR 30 HB2 0.03 -0.07 -0.60 -0.04 3.06 2.37 1v91A6 TYR 30 HB3 0.03 -0.07 0.00 -0.04 2.98 2.90 1v91A6 TYR 30 HD2 0.02 -0.00 0.02 -0.04 7.15 7.15 1v91A6 TYR 30 HE2 -0.03 -0.00 0.01 -0.04 6.85 6.79 1v91A6 CYS 31 H 0.23 0.20 0.22 -0.55 8.50 8.61 1v91A6 CYS 31 HA 0.10 -0.02 0.76 -0.75 4.58 4.67 1v91A6 CYS 31 HB2 0.14 0.12 0.21 -0.04 2.97 3.40 1v91A6 CYS 31 HB3 0.09 0.03 0.01 -0.04 2.97 3.07 1v91A6 ARG 32 H 0.06 0.31 0.31 -0.55 8.46 8.58 1v91A6 ARG 32 HA -0.01 0.12 0.78 -0.75 4.34 4.48 1v91A6 ARG 32 HB2 0.01 -0.11 -0.11 -0.04 1.90 1.66 1v91A6 ARG 32 HB3 -0.01 0.08 -0.06 -0.04 1.80 1.77 1v91A6 ARG 32 HG2 0.03 0.28 -0.04 -0.04 1.67 1.91 1v91A6 ARG 32 HG3 0.03 -0.17 0.00 -0.04 1.67 1.50 1v91A6 ARG 32 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.14 1v91A6 ARG 32 HD3 0.01 0.06 -0.05 -0.04 3.22 3.20 1v91A6 CYS 33 H -0.00 0.44 -0.14 -0.55 8.50 8.25 1v91A6 CYS 33 HA 0.07 0.30 1.26 -0.75 4.58 5.45 1v91A6 CYS 33 HB2 0.04 0.04 -0.08 -0.04 2.97 2.93 1v91A6 CYS 33 HB3 0.06 -0.03 0.01 -0.04 2.97 2.96 1v91A6 ARG 34 H 0.04 0.67 0.38 -0.55 8.46 9.00 1v91A6 ARG 34 HA -0.19 -0.00 0.76 -0.75 4.34 4.15 1v91A6 ARG 34 HB2 -0.05 0.03 -0.29 -0.04 1.90 1.55 1v91A6 ARG 34 HB3 -0.07 0.18 -0.03 -0.04 1.80 1.84 1v91A6 ARG 34 HG2 -0.23 -0.15 0.27 -0.04 1.67 1.52 1v91A6 ARG 34 HG3 -0.10 0.09 0.01 -0.04 1.67 1.63 1v91A6 ARG 34 HD2 -0.08 0.10 -0.05 -0.04 3.22 3.15 1v91A6 ARG 34 HD3 -0.16 -0.07 0.03 -0.04 3.22 2.97 1v91A6 ASN 35 H -0.43 0.03 0.14 -0.55 8.53 7.72 1v91A6 ASN 35 HA -0.35 0.02 0.26 -0.75 4.76 3.93 1v91A6 ASN 35 HB2 -0.39 -0.02 0.10 -0.04 2.88 2.53 1v91A6 ASN 35 HB3 -0.16 0.03 -0.10 -0.04 2.79 2.51 1v91A6 ASN 35 HD21 0.11 0.06 -0.02 -0.04 7.03 7.15 1v91A6 ASN 35 HD22 0.05 -0.02 -0.05 -0.04 7.74 7.67 1v91A6 ASN 36 H -0.11 0.11 0.10 -0.55 8.53 8.09 1v91A6 ASN 36 HA -0.15 0.10 0.52 -0.75 4.76 4.47 1v91A6 ASN 36 HB2 0.12 -0.03 0.05 -0.04 2.88 2.98 1v91A6 ASN 36 HB3 -0.55 0.19 0.17 -0.04 2.79 2.56 1v91A6 ASN 36 HD21 -0.15 0.26 0.22 -0.04 7.03 7.31 1v91A6 ASN 36 HD22 -0.01 -0.08 0.10 -0.04 7.74 7.70 1v91A6 SER 37 H 0.01 0.17 0.00 -0.55 8.46 8.09 1v91A6 SER 37 HA 0.03 0.29 0.65 -0.75 4.49 4.70 1v91A6 SER 37 HB2 0.07 0.01 -0.15 -0.04 3.95 3.84 1v91A6 SER 37 HB3 0.03 -0.00 0.04 -0.04 3.93 3.96