============================================================================= 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 7.117 9.540 3.353 -99.200 -91.000 TRP6 12 1.020 8.307 11.174 2.136 -99.200 -91.000 TYR 16 0.840 -2.286 3.302 11.124 -99.200 -91.000 TYR 21 0.840 -7.460 -5.673 1.041 -99.200 -91.000 TYR 22 0.840 -0.470 -8.285 5.029 -99.200 -91.000 TYR 30 0.840 2.986 7.701 -4.147 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v91A17 ALA 1 HA 0.01 -0.10 0.21 -0.75 4.34 3.70 1v91A17 ALA 1 HB3 0.01 -0.00 -0.01 -0.04 1.41 1.36 1v91A17 CYS 2 H 0.01 0.13 0.10 -0.55 8.50 8.19 1v91A17 CYS 2 HA 0.03 0.23 0.82 -0.75 4.58 4.90 1v91A17 CYS 2 HB2 0.02 -0.03 -0.08 -0.04 2.97 2.83 1v91A17 CYS 2 HB3 0.01 0.07 -0.20 -0.04 2.97 2.82 1v91A17 VAL 3 H 0.05 0.20 0.13 -0.55 8.24 8.07 1v91A17 VAL 3 HA 0.04 0.23 0.89 -0.75 4.13 4.54 1v91A17 VAL 3 HB 0.04 -0.00 0.01 -0.04 2.12 2.12 1v91A17 VAL 3 HG13 0.02 0.04 -0.12 -0.04 0.97 0.86 1v91A17 VAL 3 HG23 0.05 -0.01 -0.03 -0.04 0.95 0.92 1v91A17 GLY 4 H 0.06 0.30 0.16 -0.55 8.43 8.40 1v91A17 GLY 4 HA2 0.11 0.12 0.15 -0.51 4.01 3.89 1v91A17 GLY 4 HA3 0.32 0.05 0.52 -0.51 4.01 4.39 1v91A17 ASP 5 H -0.14 0.07 0.04 -0.55 8.40 7.83 1v91A17 ASP 5 HA -0.29 -0.08 0.42 -0.75 4.63 3.93 1v91A17 ASP 5 HB2 0.02 -0.05 -0.16 -0.04 2.71 2.48 1v91A17 ASP 5 HB3 -0.02 0.17 0.21 -0.04 2.70 3.02 1v91A17 GLY 6 H -0.09 0.19 0.36 -0.55 8.43 8.35 1v91A17 GLY 6 HA2 -0.05 -0.05 0.24 -0.51 4.01 3.64 1v91A17 GLY 6 HA3 -0.05 0.10 0.62 -0.51 4.01 4.17 1v91A17 GLN 7 H -0.01 0.05 -0.65 -0.55 8.47 7.31 1v91A17 GLN 7 HA -0.04 0.05 0.47 -0.75 4.36 4.09 1v91A17 GLN 7 HB2 0.01 0.26 0.16 -0.04 2.15 2.54 1v91A17 GLN 7 HB3 0.02 -0.16 0.06 -0.04 2.02 1.91 1v91A17 GLN 7 HG2 0.00 -0.04 -0.12 -0.04 2.40 2.21 1v91A17 GLN 7 HG3 -0.03 0.06 -0.02 -0.04 2.39 2.37 1v91A17 GLN 7 HE21 -0.03 0.01 0.03 -0.04 6.97 6.94 1v91A17 GLN 7 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.63 1v91A17 ARG 8 H -0.10 0.12 0.18 -0.55 8.46 8.11 1v91A17 ARG 8 HA -0.05 -0.01 0.62 -0.75 4.34 4.15 1v91A17 ARG 8 HB2 -0.34 -0.11 0.14 -0.04 1.90 1.55 1v91A17 ARG 8 HB3 -0.55 0.14 -0.10 -0.04 1.80 1.25 1v91A17 ARG 8 HG2 -0.44 -0.02 -0.05 -0.04 1.67 1.12 1v91A17 ARG 8 HG3 -0.13 0.13 -0.11 -0.04 1.67 1.52 1v91A17 ARG 8 HD2 -0.09 -0.03 -0.03 -0.04 3.22 3.03 1v91A17 ARG 8 HD3 -0.12 -0.00 0.08 -0.04 3.22 3.14 1v91A17 CYS 9 H 0.06 0.30 0.02 -0.55 8.50 8.34 1v91A17 CYS 9 HA 0.06 -0.05 0.23 -0.75 4.58 4.07 1v91A17 CYS 9 HB2 0.13 0.05 -0.15 -0.04 2.97 2.95 1v91A17 CYS 9 HB3 0.10 -0.02 -0.21 -0.04 2.97 2.80 1v91A17 ALA 10 H 0.04 0.07 0.08 -0.55 8.40 8.05 1v91A17 ALA 10 HA 0.07 0.07 0.32 -0.75 4.34 4.04 1v91A17 ALA 10 HB3 -0.04 -0.02 0.11 -0.04 1.41 1.43 1v91A17 SER 11 H -0.12 0.09 0.13 -0.55 8.46 8.01 1v91A17 SER 11 HA -0.70 0.05 0.40 -0.75 4.49 3.49 1v91A17 SER 11 HB2 -0.80 0.03 0.09 -0.04 3.95 3.23 1v91A17 SER 11 HB3 -0.60 -0.08 -0.19 -0.04 3.93 3.02 1v91A17 TRP 12 H -0.56 -0.14 0.26 -0.55 7.97 6.98 1v91A17 TRP 12 HA -0.03 0.13 0.92 -0.75 4.62 4.89 1v91A17 TRP 12 HB2 -0.02 0.03 -0.05 -0.04 3.23 3.15 1v91A17 TRP 12 HB3 -0.05 0.03 0.00 -0.04 3.23 3.17 1v91A17 TRP 12 HD1 -0.02 -0.00 -0.02 -0.04 7.22 7.14 1v91A17 TRP 12 HE1 -0.03 0.02 -0.03 -0.04 10.20 10.11 1v91A17 TRP 12 HE3 -0.09 0.06 -0.10 -0.04 7.59 7.43 1v91A17 TRP 12 HZ2 -0.03 -0.00 -0.02 -0.04 7.44 7.34 1v91A17 TRP 12 HZ3 -0.06 0.01 -0.03 -0.04 7.13 7.01 1v91A17 TRP 12 HH2 -0.04 -0.01 -0.01 -0.04 7.19 7.09 1v91A17 SER 13 H 0.34 -0.12 0.04 -0.55 8.46 8.18 1v91A17 SER 13 HA 0.13 0.09 0.32 -0.75 4.49 4.28 1v91A17 SER 13 HB2 0.12 0.01 0.12 -0.04 3.95 4.16 1v91A17 SER 13 HB3 0.16 0.24 -0.00 -0.04 3.93 4.28 1v91A17 GLY 14 H 0.04 0.20 0.02 -0.55 8.43 8.15 1v91A17 GLY 14 HA2 0.03 0.16 0.82 -0.51 4.01 4.50 1v91A17 GLY 14 HA3 -0.02 -0.05 0.34 -0.51 4.01 3.78 1v91A17 PRO 15 HA -0.33 0.07 0.46 -0.51 4.44 4.13 1v91A17 PRO 15 HB2 -0.05 0.16 0.07 -0.04 2.28 2.42 1v91A17 PRO 15 HB3 -0.09 0.01 0.12 -0.04 2.02 2.03 1v91A17 PRO 15 HG2 -0.01 0.03 0.05 -0.04 2.03 2.05 1v91A17 PRO 15 HG3 -0.03 0.04 0.09 -0.04 2.03 2.09 1v91A17 PRO 15 HD2 -0.02 -0.06 0.23 -0.04 3.68 3.79 1v91A17 PRO 15 HD3 -0.05 0.11 0.18 -0.04 3.65 3.85 1v91A17 TYR 16 H -0.22 0.06 0.13 -0.55 8.29 7.71 1v91A17 TYR 16 HA 0.05 0.18 0.60 -0.75 4.56 4.64 1v91A17 TYR 16 HB2 0.02 0.02 0.06 -0.04 3.06 3.12 1v91A17 TYR 16 HB3 0.04 -0.03 0.19 -0.04 2.98 3.14 1v91A17 TYR 16 HD2 0.03 0.03 -0.02 -0.04 7.15 7.15 1v91A17 TYR 16 HE2 0.02 0.00 -0.01 -0.04 6.85 6.83 1v91A17 CYS 17 H 0.20 0.18 0.16 -0.55 8.50 8.50 1v91A17 CYS 17 HA 0.10 0.14 0.90 -0.75 4.58 4.96 1v91A17 CYS 17 HB2 0.15 -0.04 -0.18 -0.04 2.97 2.85 1v91A17 CYS 17 HB3 0.13 0.11 -0.18 -0.04 2.97 2.98 1v91A17 CYS 18 H 0.04 0.51 0.18 -0.55 8.50 8.68 1v91A17 CYS 18 HA -0.06 0.06 0.29 -0.75 4.58 4.12 1v91A17 CYS 18 HB2 -0.44 -0.06 -0.07 -0.04 2.97 2.36 1v91A17 CYS 18 HB3 -0.28 -0.07 0.10 -0.04 2.97 2.68 1v91A17 ASP 19 H -0.22 0.12 0.13 -0.55 8.40 7.89 1v91A17 ASP 19 HA -0.10 0.19 0.77 -0.75 4.63 4.73 1v91A17 ASP 19 HB2 -0.12 -0.02 0.18 -0.04 2.71 2.70 1v91A17 ASP 19 HB3 -0.10 0.02 0.01 -0.04 2.70 2.59 1v91A17 GLY 20 H -0.09 0.29 0.15 -0.55 8.43 8.23 1v91A17 GLY 20 HA2 -0.09 0.02 0.37 -0.51 4.01 3.80 1v91A17 GLY 20 HA3 -0.13 0.17 0.83 -0.51 4.01 4.38 1v91A17 TYR 21 H -0.24 0.12 -0.56 -0.55 8.29 7.06 1v91A17 TYR 21 HA -0.36 0.04 0.62 -0.75 4.56 4.11 1v91A17 TYR 21 HB2 -0.04 0.05 -0.19 -0.04 3.06 2.84 1v91A17 TYR 21 HB3 -0.07 0.07 -0.32 -0.04 2.98 2.61 1v91A17 TYR 21 HD2 -0.09 -0.01 -0.37 -0.04 7.15 6.64 1v91A17 TYR 21 HE2 -0.04 0.05 -0.09 -0.04 6.85 6.73 1v91A17 TYR 22 H 0.04 0.82 0.27 -0.55 8.29 8.87 1v91A17 TYR 22 HA 0.08 0.18 0.79 -0.75 4.56 4.86 1v91A17 TYR 22 HB2 0.05 0.08 -0.01 -0.04 3.06 3.14 1v91A17 TYR 22 HB3 0.05 -0.06 0.10 -0.04 2.98 3.03 1v91A17 TYR 22 HD2 0.05 0.12 0.01 -0.04 7.15 7.28 1v91A17 TYR 22 HE2 0.03 -0.04 -0.06 -0.04 6.85 6.74 1v91A17 CYS 23 H 0.20 0.19 0.11 -0.55 8.50 8.45 1v91A17 CYS 23 HA 0.11 0.29 1.14 -0.75 4.58 5.37 1v91A17 CYS 23 HB2 0.13 -0.05 -0.15 -0.04 2.97 2.86 1v91A17 CYS 23 HB3 0.12 -0.02 0.13 -0.04 2.97 3.16 1v91A17 SER 24 H 0.09 0.57 0.32 -0.55 8.46 8.89 1v91A17 SER 24 HA 0.06 0.15 0.75 -0.75 4.49 4.70 1v91A17 SER 24 HB2 0.06 0.06 0.12 -0.04 3.95 4.14 1v91A17 SER 24 HB3 0.05 -0.10 0.07 -0.04 3.93 3.91 1v91A17 CYS 25 H 0.05 0.13 0.07 -0.55 8.50 8.20 1v91A17 CYS 25 HA 0.08 0.11 0.77 -0.75 4.58 4.78 1v91A17 CYS 25 HB2 0.05 -0.04 0.20 -0.04 2.97 3.14 1v91A17 CYS 25 HB3 0.08 0.07 0.18 -0.04 2.97 3.26 1v91A17 ARG 26 H 0.05 0.07 -0.02 -0.55 8.46 8.00 1v91A17 ARG 26 HA 0.03 0.07 0.38 -0.75 4.34 4.07 1v91A17 ARG 26 HB2 0.03 -0.02 0.08 -0.04 1.90 1.96 1v91A17 ARG 26 HB3 0.03 0.10 -0.06 -0.04 1.80 1.83 1v91A17 ARG 26 HG2 0.02 -0.04 0.15 -0.04 1.67 1.76 1v91A17 ARG 26 HG3 0.02 0.01 0.05 -0.04 1.67 1.71 1v91A17 ARG 26 HD2 0.02 0.04 0.04 -0.04 3.22 3.27 1v91A17 ARG 26 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 1v91A17 SER 27 H 0.03 0.08 0.10 -0.55 8.46 8.12 1v91A17 SER 27 HA 0.03 0.09 0.42 -0.75 4.49 4.28 1v91A17 SER 27 HB2 0.02 -0.04 0.18 -0.04 3.95 4.07 1v91A17 SER 27 HB3 0.02 0.01 0.24 -0.04 3.93 4.16 1v91A17 MET 28 H 0.05 0.55 0.34 -0.55 8.47 8.87 1v91A17 MET 28 HA 0.05 0.05 0.38 -0.75 4.52 4.24 1v91A17 MET 28 HB2 0.06 -0.11 -0.57 -0.04 2.15 1.48 1v91A17 MET 28 HB3 0.09 0.03 -0.19 -0.04 2.03 1.92 1v91A17 MET 28 HG2 0.04 0.12 0.30 -0.04 2.63 3.05 1v91A17 MET 28 HG3 0.04 -0.08 -0.05 -0.04 2.56 2.43 1v91A17 MET 28 HE3 0.04 -0.01 0.02 -0.04 2.10 2.11 1v91A17 PRO 29 HA 0.09 0.09 0.46 -0.51 4.44 4.57 1v91A17 PRO 29 HB2 0.03 0.04 0.25 -0.04 2.28 2.56 1v91A17 PRO 29 HB3 0.06 -0.01 0.12 -0.04 2.02 2.15 1v91A17 PRO 29 HG2 0.07 0.05 0.06 -0.04 2.03 2.18 1v91A17 PRO 29 HG3 0.05 0.01 0.08 -0.04 2.03 2.13 1v91A17 PRO 29 HD2 0.08 0.12 0.11 -0.04 3.68 3.95 1v91A17 PRO 29 HD3 0.05 0.09 0.12 -0.04 3.65 3.87 1v91A17 TYR 30 H 0.15 0.58 -0.31 -0.55 8.29 8.16 1v91A17 TYR 30 HA 0.05 0.21 0.46 -0.75 4.56 4.52 1v91A17 TYR 30 HB2 0.02 -0.05 -0.54 -0.04 3.06 2.45 1v91A17 TYR 30 HB3 0.01 -0.08 -0.02 -0.04 2.98 2.86 1v91A17 TYR 30 HD2 -0.01 0.04 -0.05 -0.04 7.15 7.08 1v91A17 TYR 30 HE2 -0.06 0.00 -0.09 -0.04 6.85 6.66 1v91A17 CYS 31 H 0.22 0.20 0.14 -0.55 8.50 8.51 1v91A17 CYS 31 HA 0.12 -0.04 0.62 -0.75 4.58 4.52 1v91A17 CYS 31 HB2 0.16 0.01 0.07 -0.04 2.97 3.16 1v91A17 CYS 31 HB3 0.11 0.10 0.02 -0.04 2.97 3.16 1v91A17 ARG 32 H 0.07 0.47 0.26 -0.55 8.46 8.71 1v91A17 ARG 32 HA 0.02 0.12 0.92 -0.75 4.34 4.65 1v91A17 ARG 32 HB2 0.02 -0.08 -0.16 -0.04 1.90 1.64 1v91A17 ARG 32 HB3 -0.00 0.08 -0.07 -0.04 1.80 1.77 1v91A17 ARG 32 HG2 0.04 0.22 -0.10 -0.04 1.67 1.80 1v91A17 ARG 32 HG3 0.04 -0.13 -0.02 -0.04 1.67 1.52 1v91A17 ARG 32 HD2 0.01 0.01 -0.08 -0.04 3.22 3.12 1v91A17 ARG 32 HD3 0.01 0.07 -0.08 -0.04 3.22 3.18 1v91A17 CYS 33 H 0.02 0.55 -0.05 -0.55 8.50 8.47 1v91A17 CYS 33 HA 0.08 0.34 1.25 -0.75 4.58 5.50 1v91A17 CYS 33 HB2 0.06 0.14 -0.01 -0.04 2.97 3.11 1v91A17 CYS 33 HB3 0.07 -0.26 -0.05 -0.04 2.97 2.69 1v91A17 ARG 34 H 0.05 0.74 0.37 -0.55 8.46 9.06 1v91A17 ARG 34 HA -0.19 -0.26 0.69 -0.75 4.34 3.83 1v91A17 ARG 34 HB2 -0.05 0.05 -0.39 -0.04 1.90 1.48 1v91A17 ARG 34 HB3 -0.07 0.20 -0.06 -0.04 1.80 1.83 1v91A17 ARG 34 HG2 -0.22 -0.21 0.21 -0.04 1.67 1.41 1v91A17 ARG 34 HG3 -0.10 0.11 -0.00 -0.04 1.67 1.64 1v91A17 ARG 34 HD2 -0.07 0.08 -0.06 -0.04 3.22 3.13 1v91A17 ARG 34 HD3 -0.14 -0.05 -0.00 -0.04 3.22 2.99 1v91A17 ASN 35 H -0.43 0.05 0.15 -0.55 8.53 7.76 1v91A17 ASN 35 HA -0.34 0.04 0.30 -0.75 4.76 4.00 1v91A17 ASN 35 HB2 -0.40 -0.02 0.12 -0.04 2.88 2.54 1v91A17 ASN 35 HB3 -0.16 0.04 -0.10 -0.04 2.79 2.53 1v91A17 ASN 35 HD21 -0.07 -0.00 -0.02 -0.04 7.03 6.89 1v91A17 ASN 35 HD22 -0.01 0.05 0.02 -0.04 7.74 7.75 1v91A17 ASN 36 H -0.12 0.15 0.16 -0.55 8.53 8.18 1v91A17 ASN 36 HA -0.20 0.09 0.52 -0.75 4.76 4.41 1v91A17 ASN 36 HB2 0.09 -0.01 0.05 -0.04 2.88 2.96 1v91A17 ASN 36 HB3 -0.60 0.12 0.14 -0.04 2.79 2.40 1v91A17 ASN 36 HD21 -0.13 0.07 0.18 -0.04 7.03 7.10 1v91A17 ASN 36 HD22 -0.02 -0.08 0.12 -0.04 7.74 7.72 1v91A17 SER 37 H -0.01 0.17 0.01 -0.55 8.46 8.09 1v91A17 SER 37 HA 0.02 0.29 0.64 -0.75 4.49 4.69 1v91A17 SER 37 HB2 0.03 0.02 0.04 -0.04 3.95 4.00 1v91A17 SER 37 HB3 0.05 0.08 -0.08 -0.04 3.93 3.94