============================================================================= 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 7.158 9.445 3.828 -99.200 -91.000 TRP6 12 1.020 8.404 11.222 2.900 -99.200 -91.000 TYR 16 0.840 -2.187 2.797 10.735 -99.200 -91.000 TYR 21 0.840 -7.426 -5.690 1.006 -99.200 -91.000 TYR 22 0.840 -0.754 -7.953 5.320 -99.200 -91.000 TYR 30 0.840 2.854 8.321 -3.585 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v91A8 ALA 1 HA 0.00 -0.11 0.20 -0.75 4.34 3.67 1v91A8 ALA 1 HB3 0.01 -0.00 -0.01 -0.04 1.41 1.36 1v91A8 CYS 2 H 0.00 0.06 0.05 -0.55 8.50 8.06 1v91A8 CYS 2 HA 0.04 0.26 0.76 -0.75 4.58 4.87 1v91A8 CYS 2 HB2 0.00 -0.08 -0.15 -0.04 2.97 2.70 1v91A8 CYS 2 HB3 0.00 0.07 -0.20 -0.04 2.97 2.79 1v91A8 VAL 3 H 0.05 0.18 0.12 -0.55 8.24 8.04 1v91A8 VAL 3 HA 0.02 0.09 0.58 -0.75 4.13 4.07 1v91A8 VAL 3 HB 0.02 -0.01 -0.03 -0.04 2.12 2.06 1v91A8 VAL 3 HG13 0.01 0.02 -0.09 -0.04 0.97 0.86 1v91A8 VAL 3 HG23 0.07 0.05 0.00 -0.04 0.95 1.04 1v91A8 GLY 4 H 0.03 0.10 0.09 -0.55 8.43 8.10 1v91A8 GLY 4 HA2 0.16 0.10 0.45 -0.51 4.01 4.21 1v91A8 GLY 4 HA3 0.05 0.03 0.36 -0.51 4.01 3.95 1v91A8 ASP 5 H 0.01 0.11 0.14 -0.55 8.40 8.11 1v91A8 ASP 5 HA -0.15 0.12 0.69 -0.75 4.63 4.54 1v91A8 ASP 5 HB2 -0.16 -0.02 0.14 -0.04 2.71 2.63 1v91A8 ASP 5 HB3 -0.09 0.05 0.07 -0.04 2.70 2.69 1v91A8 GLY 6 H -0.08 0.32 0.48 -0.55 8.43 8.61 1v91A8 GLY 6 HA2 -0.04 -0.03 0.31 -0.51 4.01 3.74 1v91A8 GLY 6 HA3 -0.04 0.03 0.43 -0.51 4.01 3.92 1v91A8 GLN 7 H -0.02 0.27 -0.58 -0.55 8.47 7.60 1v91A8 GLN 7 HA -0.05 0.04 0.40 -0.75 4.36 3.99 1v91A8 GLN 7 HB2 -0.00 -0.00 -0.20 -0.04 2.15 1.90 1v91A8 GLN 7 HB3 -0.01 0.00 -0.11 -0.04 2.02 1.86 1v91A8 GLN 7 HG2 -0.02 0.01 -0.12 -0.04 2.40 2.23 1v91A8 GLN 7 HG3 -0.06 0.05 -0.04 -0.04 2.39 2.30 1v91A8 GLN 7 HE21 -0.04 0.06 -0.02 -0.04 6.97 6.93 1v91A8 GLN 7 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 1v91A8 ARG 8 H -0.13 0.09 0.14 -0.55 8.46 8.01 1v91A8 ARG 8 HA -0.13 0.16 0.63 -0.75 4.34 4.24 1v91A8 ARG 8 HB2 -0.33 -0.13 0.16 -0.04 1.90 1.56 1v91A8 ARG 8 HB3 -0.85 0.07 -0.05 -0.04 1.80 0.93 1v91A8 ARG 8 HG2 -0.30 -0.05 -0.04 -0.04 1.67 1.23 1v91A8 ARG 8 HG3 -0.13 0.13 -0.09 -0.04 1.67 1.53 1v91A8 ARG 8 HD2 -0.13 -0.04 0.08 -0.04 3.22 3.10 1v91A8 ARG 8 HD3 -0.11 -0.06 0.01 -0.04 3.22 3.02 1v91A8 CYS 9 H -0.04 0.20 -0.17 -0.55 8.50 7.95 1v91A8 CYS 9 HA -0.01 -0.07 0.16 -0.75 4.58 3.90 1v91A8 CYS 9 HB2 0.08 -0.01 -0.24 -0.04 2.97 2.75 1v91A8 CYS 9 HB3 0.07 -0.03 -0.22 -0.04 2.97 2.75 1v91A8 ALA 10 H -0.01 0.06 0.09 -0.55 8.40 7.99 1v91A8 ALA 10 HA 0.04 0.07 0.33 -0.75 4.34 4.03 1v91A8 ALA 10 HB3 -0.03 -0.02 0.12 -0.04 1.41 1.44 1v91A8 SER 11 H 0.04 0.09 0.13 -0.55 8.46 8.17 1v91A8 SER 11 HA -0.51 0.03 0.40 -0.75 4.49 3.66 1v91A8 SER 11 HB2 -0.70 0.02 0.09 -0.04 3.95 3.32 1v91A8 SER 11 HB3 -0.52 -0.08 -0.17 -0.04 3.93 3.12 1v91A8 TRP 12 H -0.45 -0.17 0.27 -0.55 7.97 7.07 1v91A8 TRP 12 HA 0.05 0.21 0.99 -0.75 4.62 5.13 1v91A8 TRP 12 HB2 0.00 0.02 -0.00 -0.04 3.23 3.21 1v91A8 TRP 12 HB3 -0.02 0.09 0.08 -0.04 3.23 3.33 1v91A8 TRP 12 HD1 -0.00 0.00 -0.00 -0.04 7.22 7.18 1v91A8 TRP 12 HE1 -0.01 0.01 -0.03 -0.04 10.20 10.13 1v91A8 TRP 12 HE3 -0.06 0.10 -0.05 -0.04 7.59 7.54 1v91A8 TRP 12 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 1v91A8 TRP 12 HZ3 -0.05 -0.00 -0.02 -0.04 7.13 7.02 1v91A8 TRP 12 HH2 -0.03 -0.01 -0.01 -0.04 7.19 7.09 1v91A8 SER 13 H 0.35 -0.15 0.06 -0.55 8.46 8.18 1v91A8 SER 13 HA 0.12 0.08 0.33 -0.75 4.49 4.28 1v91A8 SER 13 HB2 0.11 -0.01 0.15 -0.04 3.95 4.16 1v91A8 SER 13 HB3 0.14 0.19 0.18 -0.04 3.93 4.40 1v91A8 GLY 14 H 0.04 0.19 0.03 -0.55 8.43 8.13 1v91A8 GLY 14 HA2 0.00 0.16 0.83 -0.51 4.01 4.49 1v91A8 GLY 14 HA3 -0.03 -0.06 0.35 -0.51 4.01 3.76 1v91A8 PRO 15 HA -0.33 0.07 0.44 -0.51 4.44 4.11 1v91A8 PRO 15 HB2 -0.04 0.17 0.06 -0.04 2.28 2.44 1v91A8 PRO 15 HB3 -0.06 0.03 0.13 -0.04 2.02 2.07 1v91A8 PRO 15 HG2 -0.03 0.01 0.04 -0.04 2.03 2.02 1v91A8 PRO 15 HG3 -0.04 0.04 0.09 -0.04 2.03 2.09 1v91A8 PRO 15 HD2 -0.03 -0.07 0.25 -0.04 3.68 3.78 1v91A8 PRO 15 HD3 -0.06 0.12 0.18 -0.04 3.65 3.85 1v91A8 TYR 16 H -0.08 0.08 0.13 -0.55 8.29 7.86 1v91A8 TYR 16 HA 0.06 0.21 0.70 -0.75 4.56 4.77 1v91A8 TYR 16 HB2 0.03 0.05 0.06 -0.04 3.06 3.16 1v91A8 TYR 16 HB3 0.05 -0.05 0.20 -0.04 2.98 3.14 1v91A8 TYR 16 HD2 0.03 0.01 0.01 -0.04 7.15 7.16 1v91A8 TYR 16 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.82 1v91A8 CYS 17 H 0.23 0.18 0.15 -0.55 8.50 8.50 1v91A8 CYS 17 HA 0.10 0.09 0.89 -0.75 4.58 4.91 1v91A8 CYS 17 HB2 0.17 -0.06 -0.22 -0.04 2.97 2.83 1v91A8 CYS 17 HB3 0.13 0.19 -0.34 -0.04 2.97 2.90 1v91A8 CYS 18 H 0.01 0.22 0.08 -0.55 8.50 8.27 1v91A8 CYS 18 HA -0.10 0.08 0.29 -0.75 4.58 4.10 1v91A8 CYS 18 HB2 -0.81 -0.04 -0.04 -0.04 2.97 2.04 1v91A8 CYS 18 HB3 -0.42 -0.09 0.08 -0.04 2.97 2.50 1v91A8 ASP 19 H -0.22 0.13 0.09 -0.55 8.40 7.85 1v91A8 ASP 19 HA -0.09 0.18 0.62 -0.75 4.63 4.60 1v91A8 ASP 19 HB2 -0.09 -0.00 0.15 -0.04 2.71 2.73 1v91A8 ASP 19 HB3 -0.11 -0.01 0.25 -0.04 2.70 2.79 1v91A8 GLY 20 H -0.11 0.51 0.12 -0.55 8.43 8.41 1v91A8 GLY 20 HA2 -0.06 0.02 0.32 -0.51 4.01 3.78 1v91A8 GLY 20 HA3 -0.11 0.13 0.75 -0.51 4.01 4.28 1v91A8 TYR 21 H -0.26 0.09 -0.30 -0.55 8.29 7.27 1v91A8 TYR 21 HA -0.43 0.04 0.59 -0.75 4.56 4.01 1v91A8 TYR 21 HB2 -0.06 -0.07 -0.14 -0.04 3.06 2.75 1v91A8 TYR 21 HB3 -0.10 0.16 -0.29 -0.04 2.98 2.72 1v91A8 TYR 21 HD2 -0.10 0.08 -0.41 -0.04 7.15 6.68 1v91A8 TYR 21 HE2 -0.05 0.01 -0.11 -0.04 6.85 6.66 1v91A8 TYR 22 H -0.00 0.83 0.30 -0.55 8.29 8.87 1v91A8 TYR 22 HA 0.09 0.15 0.79 -0.75 4.56 4.83 1v91A8 TYR 22 HB2 0.05 0.05 -0.05 -0.04 3.06 3.07 1v91A8 TYR 22 HB3 0.06 -0.03 0.11 -0.04 2.98 3.08 1v91A8 TYR 22 HD2 0.05 0.11 -0.01 -0.04 7.15 7.26 1v91A8 TYR 22 HE2 0.04 -0.05 -0.06 -0.04 6.85 6.73 1v91A8 CYS 23 H 0.21 0.17 0.15 -0.55 8.50 8.49 1v91A8 CYS 23 HA 0.10 0.23 1.27 -0.75 4.58 5.43 1v91A8 CYS 23 HB2 0.11 -0.06 -0.03 -0.04 2.97 2.95 1v91A8 CYS 23 HB3 0.11 -0.04 0.18 -0.04 2.97 3.18 1v91A8 SER 24 H 0.07 0.35 0.21 -0.55 8.46 8.54 1v91A8 SER 24 HA 0.07 0.16 0.76 -0.75 4.49 4.73 1v91A8 SER 24 HB2 0.05 -0.02 0.00 -0.04 3.95 3.94 1v91A8 SER 24 HB3 0.04 -0.09 0.01 -0.04 3.93 3.86 1v91A8 CYS 25 H 0.05 0.12 0.04 -0.55 8.50 8.16 1v91A8 CYS 25 HA 0.07 0.11 0.67 -0.75 4.58 4.68 1v91A8 CYS 25 HB2 0.05 -0.06 0.14 -0.04 2.97 3.07 1v91A8 CYS 25 HB3 0.07 0.11 0.16 -0.04 2.97 3.27 1v91A8 ARG 26 H 0.04 0.05 -0.05 -0.55 8.46 7.95 1v91A8 ARG 26 HA 0.03 0.09 0.40 -0.75 4.34 4.11 1v91A8 ARG 26 HB2 0.03 -0.02 0.07 -0.04 1.90 1.94 1v91A8 ARG 26 HB3 0.03 0.08 -0.01 -0.04 1.80 1.86 1v91A8 ARG 26 HG2 0.02 -0.06 0.13 -0.04 1.67 1.72 1v91A8 ARG 26 HG3 0.02 0.01 0.05 -0.04 1.67 1.71 1v91A8 ARG 26 HD2 0.02 0.04 0.02 -0.04 3.22 3.25 1v91A8 ARG 26 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 1v91A8 SER 27 H 0.02 0.07 0.08 -0.55 8.46 8.09 1v91A8 SER 27 HA 0.03 0.10 0.41 -0.75 4.49 4.28 1v91A8 SER 27 HB2 0.02 -0.05 0.20 -0.04 3.95 4.08 1v91A8 SER 27 HB3 0.02 0.02 0.16 -0.04 3.93 4.08 1v91A8 MET 28 H 0.04 0.63 0.36 -0.55 8.47 8.96 1v91A8 MET 28 HA 0.04 0.03 0.43 -0.75 4.52 4.27 1v91A8 MET 28 HB2 0.05 -0.09 -0.48 -0.04 2.15 1.59 1v91A8 MET 28 HB3 0.08 0.01 -0.09 -0.04 2.03 1.99 1v91A8 MET 28 HG2 0.04 0.15 0.30 -0.04 2.63 3.07 1v91A8 MET 28 HG3 0.04 -0.09 -0.12 -0.04 2.56 2.35 1v91A8 MET 28 HE3 0.04 -0.01 0.06 -0.04 2.10 2.15 1v91A8 PRO 29 HA 0.06 0.09 0.48 -0.51 4.44 4.56 1v91A8 PRO 29 HB2 -0.01 0.05 -0.00 -0.04 2.28 2.28 1v91A8 PRO 29 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 1v91A8 PRO 29 HG2 0.06 0.02 0.12 -0.04 2.03 2.19 1v91A8 PRO 29 HG3 0.03 0.02 0.08 -0.04 2.03 2.13 1v91A8 PRO 29 HD2 0.07 0.12 0.22 -0.04 3.68 4.05 1v91A8 PRO 29 HD3 0.04 0.11 0.16 -0.04 3.65 3.92 1v91A8 TYR 30 H 0.16 0.05 -0.05 -0.55 8.29 7.89 1v91A8 TYR 30 HA 0.04 0.28 0.85 -0.75 4.56 4.98 1v91A8 TYR 30 HB2 0.01 -0.13 0.09 -0.04 3.06 2.99 1v91A8 TYR 30 HB3 0.01 0.00 -0.01 -0.04 2.98 2.93 1v91A8 TYR 30 HD2 -0.01 -0.03 0.01 -0.04 7.15 7.08 1v91A8 TYR 30 HE2 -0.08 -0.09 -0.14 -0.04 6.85 6.49 1v91A8 CYS 31 H 0.33 0.25 0.14 -0.55 8.50 8.67 1v91A8 CYS 31 HA 0.11 0.01 0.53 -0.75 4.58 4.47 1v91A8 CYS 31 HB2 0.17 0.03 0.05 -0.04 2.97 3.18 1v91A8 CYS 31 HB3 0.10 0.06 0.12 -0.04 2.97 3.22 1v91A8 ARG 32 H 0.06 0.73 0.32 -0.55 8.46 9.02 1v91A8 ARG 32 HA -0.02 0.14 0.96 -0.75 4.34 4.66 1v91A8 ARG 32 HB2 -0.00 -0.09 -0.11 -0.04 1.90 1.66 1v91A8 ARG 32 HB3 -0.01 0.09 -0.18 -0.04 1.80 1.66 1v91A8 ARG 32 HG2 0.03 0.08 -0.15 -0.04 1.67 1.59 1v91A8 ARG 32 HG3 0.03 -0.07 -0.10 -0.04 1.67 1.49 1v91A8 ARG 32 HD2 0.02 -0.06 -0.12 -0.04 3.22 3.01 1v91A8 ARG 32 HD3 0.00 0.03 -0.11 -0.04 3.22 3.10 1v91A8 CYS 33 H -0.00 0.32 0.05 -0.55 8.50 8.31 1v91A8 CYS 33 HA 0.06 0.26 1.21 -0.75 4.58 5.36 1v91A8 CYS 33 HB2 0.03 0.08 -0.10 -0.04 2.97 2.94 1v91A8 CYS 33 HB3 0.06 0.02 -0.02 -0.04 2.97 2.99 1v91A8 ARG 34 H 0.03 0.65 0.38 -0.55 8.46 8.97 1v91A8 ARG 34 HA -0.19 -0.03 0.84 -0.75 4.34 4.20 1v91A8 ARG 34 HB2 -0.03 0.02 -0.07 -0.04 1.90 1.77 1v91A8 ARG 34 HB3 -0.10 0.11 0.06 -0.04 1.80 1.83 1v91A8 ARG 34 HG2 -0.12 -0.13 0.25 -0.04 1.67 1.62 1v91A8 ARG 34 HG3 -0.05 0.03 -0.04 -0.04 1.67 1.57 1v91A8 ARG 34 HD2 -0.04 0.03 -0.03 -0.04 3.22 3.15 1v91A8 ARG 34 HD3 -0.07 0.05 0.00 -0.04 3.22 3.16 1v91A8 ASN 35 H -0.38 0.05 0.13 -0.55 8.53 7.79 1v91A8 ASN 35 HA -0.39 0.03 0.27 -0.75 4.76 3.92 1v91A8 ASN 35 HB2 -0.40 -0.00 0.10 -0.04 2.88 2.54 1v91A8 ASN 35 HB3 -0.16 0.03 -0.10 -0.04 2.79 2.52 1v91A8 ASN 35 HD21 0.19 0.06 -0.03 -0.04 7.03 7.21 1v91A8 ASN 35 HD22 0.10 0.01 -0.09 -0.04 7.74 7.72 1v91A8 ASN 36 H -0.12 0.09 0.11 -0.55 8.53 8.06 1v91A8 ASN 36 HA -0.27 0.13 0.51 -0.75 4.76 4.38 1v91A8 ASN 36 HB2 0.16 -0.01 0.05 -0.04 2.88 3.04 1v91A8 ASN 36 HB3 -0.44 0.21 0.17 -0.04 2.79 2.69 1v91A8 ASN 36 HD21 -0.03 0.08 0.15 -0.04 7.03 7.20 1v91A8 ASN 36 HD22 0.01 -0.06 0.10 -0.04 7.74 7.74 1v91A8 SER 37 H 0.01 0.07 0.00 -0.55 8.46 8.00 1v91A8 SER 37 HA 0.05 0.26 0.57 -0.75 4.49 4.61 1v91A8 SER 37 HB2 0.05 -0.00 0.02 -0.04 3.95 3.98 1v91A8 SER 37 HB3 0.02 0.00 0.06 -0.04 3.93 3.97