============================================================================= 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 7.685 8.814 3.419 -99.200 -91.000 TRP6 12 1.020 9.698 10.021 3.180 -99.200 -91.000 TYR 16 0.840 -2.179 3.378 10.044 -99.200 -91.000 TYR 21 0.840 -7.557 -5.637 1.161 -99.200 -91.000 TYR 22 0.840 -0.861 -8.025 5.313 -99.200 -91.000 TYR 30 0.840 2.254 8.217 -3.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v91A13 ALA 1 HA -0.01 -0.10 0.21 -0.75 4.34 3.68 1v91A13 ALA 1 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.34 1v91A13 CYS 2 H -0.03 0.08 0.10 -0.55 8.50 8.11 1v91A13 CYS 2 HA -0.01 0.43 0.93 -0.75 4.58 5.18 1v91A13 CYS 2 HB2 -0.04 -0.10 -0.15 -0.04 2.97 2.63 1v91A13 CYS 2 HB3 0.01 0.06 -0.27 -0.04 2.97 2.74 1v91A13 VAL 3 H -0.04 0.28 0.12 -0.55 8.24 8.05 1v91A13 VAL 3 HA -0.07 0.14 0.67 -0.75 4.13 4.11 1v91A13 VAL 3 HB -0.06 0.12 -0.14 -0.04 2.12 2.01 1v91A13 VAL 3 HG13 -0.05 -0.04 -0.11 -0.04 0.97 0.73 1v91A13 VAL 3 HG23 -0.01 0.00 -0.30 -0.04 0.95 0.60 1v91A13 GLY 4 H -0.09 0.08 0.06 -0.55 8.43 7.94 1v91A13 GLY 4 HA2 -0.22 0.14 0.51 -0.51 4.01 3.93 1v91A13 GLY 4 HA3 -0.10 0.03 0.35 -0.51 4.01 3.78 1v91A13 ASP 5 H -0.07 0.13 0.14 -0.55 8.40 8.06 1v91A13 ASP 5 HA 0.05 0.13 0.76 -0.75 4.63 4.81 1v91A13 ASP 5 HB2 0.08 -0.00 0.13 -0.04 2.71 2.87 1v91A13 ASP 5 HB3 0.04 0.05 0.08 -0.04 2.70 2.83 1v91A13 GLY 6 H 0.04 0.31 0.53 -0.55 8.43 8.77 1v91A13 GLY 6 HA2 0.02 -0.04 0.29 -0.51 4.01 3.77 1v91A13 GLY 6 HA3 0.01 0.04 0.44 -0.51 4.01 3.99 1v91A13 GLN 7 H -0.02 0.20 -0.67 -0.55 8.47 7.43 1v91A13 GLN 7 HA -0.07 0.06 0.40 -0.75 4.36 4.00 1v91A13 GLN 7 HB2 -0.06 -0.07 -0.20 -0.04 2.15 1.77 1v91A13 GLN 7 HB3 -0.05 -0.00 -0.15 -0.04 2.02 1.78 1v91A13 GLN 7 HG2 -0.07 0.05 -0.15 -0.04 2.40 2.19 1v91A13 GLN 7 HG3 -0.08 0.03 -0.01 -0.04 2.39 2.29 1v91A13 GLN 7 HE21 -0.06 0.06 -0.03 -0.04 6.97 6.90 1v91A13 GLN 7 HE22 -0.05 0.02 0.00 -0.04 7.69 7.61 1v91A13 ARG 8 H -0.15 0.10 0.13 -0.55 8.46 7.98 1v91A13 ARG 8 HA -0.10 0.11 0.66 -0.75 4.34 4.26 1v91A13 ARG 8 HB2 -0.43 0.20 -0.04 -0.04 1.90 1.60 1v91A13 ARG 8 HB3 -0.26 -0.07 0.11 -0.04 1.80 1.53 1v91A13 ARG 8 HG2 -0.54 -0.13 0.11 -0.04 1.67 1.06 1v91A13 ARG 8 HG3 -2.22 0.06 -0.11 -0.04 1.67 -0.64 1v91A13 ARG 8 HD2 -0.69 -0.01 0.00 -0.04 3.22 2.47 1v91A13 ARG 8 HD3 -0.31 0.02 0.03 -0.04 3.22 2.92 1v91A13 CYS 9 H 0.01 0.13 -0.32 -0.55 8.50 7.77 1v91A13 CYS 9 HA 0.03 -0.07 0.14 -0.75 4.58 3.93 1v91A13 CYS 9 HB2 0.13 -0.03 -0.28 -0.04 2.97 2.76 1v91A13 CYS 9 HB3 0.14 -0.10 -0.18 -0.04 2.97 2.79 1v91A13 ALA 10 H 0.08 0.04 0.10 -0.55 8.40 8.07 1v91A13 ALA 10 HA 0.27 0.08 0.33 -0.75 4.34 4.27 1v91A13 ALA 10 HB3 0.06 -0.01 0.12 -0.04 1.41 1.54 1v91A13 SER 11 H 0.10 0.09 0.13 -0.55 8.46 8.23 1v91A13 SER 11 HA -0.45 0.02 0.38 -0.75 4.49 3.69 1v91A13 SER 11 HB2 -0.36 0.02 0.07 -0.04 3.95 3.64 1v91A13 SER 11 HB3 -0.15 -0.05 -0.23 -0.04 3.93 3.46 1v91A13 TRP 12 H 0.17 -0.07 0.26 -0.55 7.97 7.78 1v91A13 TRP 12 HA 0.07 0.15 0.88 -0.75 4.62 4.96 1v91A13 TRP 12 HB2 0.02 0.00 0.22 -0.04 3.23 3.43 1v91A13 TRP 12 HB3 -0.01 0.10 0.01 -0.04 3.23 3.29 1v91A13 TRP 12 HD1 0.02 0.07 -0.15 -0.04 7.22 7.12 1v91A13 TRP 12 HE1 0.01 0.01 -0.05 -0.04 10.20 10.13 1v91A13 TRP 12 HE3 -0.02 0.05 0.00 -0.04 7.59 7.59 1v91A13 TRP 12 HZ2 -0.00 -0.01 -0.02 -0.04 7.44 7.36 1v91A13 TRP 12 HZ3 -0.01 -0.02 -0.01 -0.04 7.13 7.05 1v91A13 TRP 12 HH2 -0.01 -0.02 -0.01 -0.04 7.19 7.11 1v91A13 SER 13 H 0.38 0.19 0.07 -0.55 8.46 8.55 1v91A13 SER 13 HA 0.19 0.01 0.29 -0.75 4.49 4.22 1v91A13 SER 13 HB2 0.12 -0.02 0.17 -0.04 3.95 4.17 1v91A13 SER 13 HB3 0.09 0.15 0.40 -0.04 3.93 4.53 1v91A13 GLY 14 H 0.15 0.10 0.01 -0.55 8.43 8.14 1v91A13 GLY 14 HA2 0.09 0.21 0.93 -0.51 4.01 4.73 1v91A13 GLY 14 HA3 0.05 -0.07 0.36 -0.51 4.01 3.84 1v91A13 PRO 15 HA -0.38 0.10 0.35 -0.51 4.44 4.00 1v91A13 PRO 15 HB2 -0.04 -0.02 -0.12 -0.04 2.28 2.05 1v91A13 PRO 15 HB3 -0.11 0.13 0.04 -0.04 2.02 2.04 1v91A13 PRO 15 HG2 -0.03 0.01 0.03 -0.04 2.03 2.01 1v91A13 PRO 15 HG3 -0.07 0.09 0.06 -0.04 2.03 2.07 1v91A13 PRO 15 HD2 0.03 -0.18 0.24 -0.04 3.68 3.73 1v91A13 PRO 15 HD3 -0.01 0.12 0.20 -0.04 3.65 3.92 1v91A13 TYR 16 H -0.23 0.24 0.20 -0.55 8.29 7.95 1v91A13 TYR 16 HA 0.05 0.16 0.89 -0.75 4.56 4.91 1v91A13 TYR 16 HB2 0.03 0.06 0.06 -0.04 3.06 3.17 1v91A13 TYR 16 HB3 0.05 -0.00 0.10 -0.04 2.98 3.09 1v91A13 TYR 16 HD2 0.04 0.07 -0.11 -0.04 7.15 7.10 1v91A13 TYR 16 HE2 0.03 0.02 -0.02 -0.04 6.85 6.84 1v91A13 CYS 17 H 0.19 0.12 0.08 -0.55 8.50 8.34 1v91A13 CYS 17 HA 0.02 -0.04 0.43 -0.75 4.58 4.24 1v91A13 CYS 17 HB2 0.15 -0.05 -0.16 -0.04 2.97 2.87 1v91A13 CYS 17 HB3 0.13 0.12 -0.43 -0.04 2.97 2.75 1v91A13 CYS 18 H -0.15 0.18 0.08 -0.55 8.50 8.07 1v91A13 CYS 18 HA 0.01 0.12 0.33 -0.75 4.58 4.29 1v91A13 CYS 18 HB2 -0.39 -0.03 -0.07 -0.04 2.97 2.45 1v91A13 CYS 18 HB3 -0.03 -0.09 0.10 -0.04 2.97 2.92 1v91A13 ASP 19 H 0.08 0.13 0.09 -0.55 8.40 8.15 1v91A13 ASP 19 HA 0.07 0.13 0.53 -0.75 4.63 4.61 1v91A13 ASP 19 HB2 0.05 -0.00 0.16 -0.04 2.71 2.89 1v91A13 ASP 19 HB3 0.06 -0.00 0.21 -0.04 2.70 2.93 1v91A13 GLY 20 H 0.02 0.39 0.27 -0.55 8.43 8.57 1v91A13 GLY 20 HA2 -0.16 0.01 0.32 -0.51 4.01 3.67 1v91A13 GLY 20 HA3 -0.19 0.17 0.86 -0.51 4.01 4.34 1v91A13 TYR 21 H 0.15 0.36 -0.14 -0.55 8.29 8.11 1v91A13 TYR 21 HA -0.42 0.08 0.79 -0.75 4.56 4.26 1v91A13 TYR 21 HB2 -0.08 -0.09 -0.14 -0.04 3.06 2.71 1v91A13 TYR 21 HB3 -0.10 0.16 -0.25 -0.04 2.98 2.76 1v91A13 TYR 21 HD2 -0.07 -0.07 -0.55 -0.04 7.15 6.42 1v91A13 TYR 21 HE2 -0.04 0.02 -0.15 -0.04 6.85 6.63 1v91A13 TYR 22 H 0.03 0.85 0.33 -0.55 8.29 8.95 1v91A13 TYR 22 HA 0.08 0.14 0.79 -0.75 4.56 4.81 1v91A13 TYR 22 HB2 0.04 0.04 -0.04 -0.04 3.06 3.06 1v91A13 TYR 22 HB3 0.04 -0.04 0.12 -0.04 2.98 3.07 1v91A13 TYR 22 HD2 0.02 0.09 0.03 -0.04 7.15 7.25 1v91A13 TYR 22 HE2 -0.00 -0.04 -0.06 -0.04 6.85 6.71 1v91A13 CYS 23 H 0.20 0.19 0.19 -0.55 8.50 8.53 1v91A13 CYS 23 HA 0.12 0.24 1.35 -0.75 4.58 5.53 1v91A13 CYS 23 HB2 0.13 -0.09 -0.01 -0.04 2.97 2.96 1v91A13 CYS 23 HB3 0.12 -0.03 0.20 -0.04 2.97 3.22 1v91A13 SER 24 H 0.09 0.33 0.22 -0.55 8.46 8.55 1v91A13 SER 24 HA 0.06 0.18 0.78 -0.75 4.49 4.75 1v91A13 SER 24 HB2 0.07 -0.01 0.03 -0.04 3.95 3.99 1v91A13 SER 24 HB3 0.05 -0.09 0.04 -0.04 3.93 3.89 1v91A13 CYS 25 H 0.04 0.13 0.05 -0.55 8.50 8.17 1v91A13 CYS 25 HA 0.07 0.08 0.69 -0.75 4.58 4.67 1v91A13 CYS 25 HB2 0.04 -0.06 0.16 -0.04 2.97 3.07 1v91A13 CYS 25 HB3 0.06 0.13 0.18 -0.04 2.97 3.31 1v91A13 ARG 26 H 0.05 0.05 -0.03 -0.55 8.46 7.98 1v91A13 ARG 26 HA 0.03 0.08 0.37 -0.75 4.34 4.07 1v91A13 ARG 26 HB2 0.04 -0.01 0.07 -0.04 1.90 1.96 1v91A13 ARG 26 HB3 0.04 0.05 -0.00 -0.04 1.80 1.85 1v91A13 ARG 26 HG2 0.02 0.00 0.11 -0.04 1.67 1.77 1v91A13 ARG 26 HG3 0.03 0.00 0.04 -0.04 1.67 1.69 1v91A13 ARG 26 HD2 0.03 0.03 -0.01 -0.04 3.22 3.23 1v91A13 ARG 26 HD3 0.02 0.00 0.03 -0.04 3.22 3.24 1v91A13 SER 27 H 0.03 0.08 0.08 -0.55 8.46 8.10 1v91A13 SER 27 HA 0.03 0.14 0.44 -0.75 4.49 4.35 1v91A13 SER 27 HB2 0.02 -0.05 0.19 -0.04 3.95 4.08 1v91A13 SER 27 HB3 0.03 0.02 0.20 -0.04 3.93 4.14 1v91A13 MET 28 H 0.06 0.94 0.11 -0.55 8.47 9.03 1v91A13 MET 28 HA 0.06 0.09 0.54 -0.75 4.52 4.45 1v91A13 MET 28 HB2 0.07 -0.07 -0.35 -0.04 2.15 1.76 1v91A13 MET 28 HB3 0.09 -0.01 -0.09 -0.04 2.03 1.98 1v91A13 MET 28 HG2 0.04 0.10 -0.37 -0.04 2.63 2.37 1v91A13 MET 28 HG3 0.05 -0.05 -0.11 -0.04 2.56 2.41 1v91A13 MET 28 HE3 0.03 -0.02 0.07 -0.04 2.10 2.14 1v91A13 PRO 29 HA 0.12 0.09 0.47 -0.51 4.44 4.62 1v91A13 PRO 29 HB2 -0.01 0.06 -0.00 -0.04 2.28 2.28 1v91A13 PRO 29 HB3 0.05 -0.00 0.09 -0.04 2.02 2.11 1v91A13 PRO 29 HG2 0.06 -0.01 0.14 -0.04 2.03 2.17 1v91A13 PRO 29 HG3 0.03 0.03 0.09 -0.04 2.03 2.13 1v91A13 PRO 29 HD2 0.08 0.11 0.20 -0.04 3.68 4.03 1v91A13 PRO 29 HD3 0.05 0.13 0.15 -0.04 3.65 3.94 1v91A13 TYR 30 H 0.17 0.03 -0.03 -0.55 8.29 7.91 1v91A13 TYR 30 HA 0.07 0.41 0.70 -0.75 4.56 4.98 1v91A13 TYR 30 HB2 0.02 -0.13 0.12 -0.04 3.06 3.04 1v91A13 TYR 30 HB3 0.03 -0.02 0.06 -0.04 2.98 3.01 1v91A13 TYR 30 HD2 0.02 0.08 -0.06 -0.04 7.15 7.15 1v91A13 TYR 30 HE2 -0.01 -0.16 -0.06 -0.04 6.85 6.57 1v91A13 CYS 31 H 0.31 0.27 0.12 -0.55 8.50 8.65 1v91A13 CYS 31 HA 0.13 -0.01 0.38 -0.75 4.58 4.33 1v91A13 CYS 31 HB2 0.20 -0.07 -0.12 -0.04 2.97 2.95 1v91A13 CYS 31 HB3 0.13 0.11 0.08 -0.04 2.97 3.25 1v91A13 ARG 32 H 0.08 0.75 0.30 -0.55 8.46 9.03 1v91A13 ARG 32 HA 0.01 0.15 0.95 -0.75 4.34 4.70 1v91A13 ARG 32 HB2 0.03 -0.06 -0.13 -0.04 1.90 1.70 1v91A13 ARG 32 HB3 0.02 0.10 -0.14 -0.04 1.80 1.74 1v91A13 ARG 32 HG2 0.05 0.08 -0.16 -0.04 1.67 1.59 1v91A13 ARG 32 HG3 0.06 0.01 -0.10 -0.04 1.67 1.59 1v91A13 ARG 32 HD2 0.05 -0.07 -0.11 -0.04 3.22 3.05 1v91A13 ARG 32 HD3 0.04 0.04 -0.12 -0.04 3.22 3.13 1v91A13 CYS 33 H 0.02 0.38 0.01 -0.55 8.50 8.36 1v91A13 CYS 33 HA 0.09 0.27 1.21 -0.75 4.58 5.39 1v91A13 CYS 33 HB2 0.03 0.03 -0.13 -0.04 2.97 2.85 1v91A13 CYS 33 HB3 0.01 0.02 -0.01 -0.04 2.97 2.95 1v91A13 ARG 34 H 0.11 0.63 0.38 -0.55 8.46 9.03 1v91A13 ARG 34 HA 0.15 -0.07 0.90 -0.75 4.34 4.56 1v91A13 ARG 34 HB2 0.07 0.09 0.00 -0.04 1.90 2.02 1v91A13 ARG 34 HB3 0.06 -0.03 0.14 -0.04 1.80 1.93 1v91A13 ARG 34 HG2 0.05 0.09 -0.35 -0.04 1.67 1.41 1v91A13 ARG 34 HG3 0.04 0.06 -0.10 -0.04 1.67 1.63 1v91A13 ARG 34 HD2 0.06 -0.15 0.14 -0.04 3.22 3.23 1v91A13 ARG 34 HD3 0.03 0.06 0.03 -0.04 3.22 3.30 1v91A13 ASN 35 H 0.10 0.03 0.14 -0.55 8.53 8.26 1v91A13 ASN 35 HA -0.69 0.06 0.30 -0.75 4.76 3.67 1v91A13 ASN 35 HB2 -0.14 -0.03 0.11 -0.04 2.88 2.78 1v91A13 ASN 35 HB3 -0.15 0.01 -0.09 -0.04 2.79 2.52 1v91A13 ASN 35 HD21 -0.69 0.05 -0.02 -0.04 7.03 6.34 1v91A13 ASN 35 HD22 -1.95 -0.04 -0.09 -0.04 7.74 5.61 1v91A13 ASN 36 H -0.44 0.23 0.25 -0.55 8.53 8.02 1v91A13 ASN 36 HA -0.25 0.07 0.49 -0.75 4.76 4.31 1v91A13 ASN 36 HB2 0.09 -0.03 0.04 -0.04 2.88 2.94 1v91A13 ASN 36 HB3 -0.51 0.04 0.07 -0.04 2.79 2.35 1v91A13 ASN 36 HD21 -0.17 -0.06 0.13 -0.04 7.03 6.89 1v91A13 ASN 36 HD22 -0.17 -0.06 0.14 -0.04 7.74 7.61 1v91A13 SER 37 H -0.07 0.18 0.02 -0.55 8.46 8.05 1v91A13 SER 37 HA 0.02 0.28 0.62 -0.75 4.49 4.65 1v91A13 SER 37 HB2 0.02 -0.02 -0.01 -0.04 3.95 3.89 1v91A13 SER 37 HB3 0.01 0.01 0.04 -0.04 3.93 3.95