============================================================================= 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 7.132 9.277 3.580 -99.200 -91.000 TRP6 12 1.020 8.422 10.995 2.605 -99.200 -91.000 TYR 16 0.840 -2.433 3.689 10.836 -99.200 -91.000 TYR 21 0.840 -7.473 -5.626 1.001 -99.200 -91.000 TYR 22 0.840 -0.515 -8.090 5.153 -99.200 -91.000 TYR 30 0.840 2.706 8.244 -3.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v91A7 ALA 1 HA 0.01 -0.10 0.21 -0.75 4.34 3.70 1v91A7 ALA 1 HB3 0.01 -0.00 -0.01 -0.04 1.41 1.37 1v91A7 CYS 2 H 0.01 0.11 0.11 -0.55 8.50 8.18 1v91A7 CYS 2 HA 0.04 0.27 0.86 -0.75 4.58 5.00 1v91A7 CYS 2 HB2 0.01 0.02 -0.06 -0.04 2.97 2.90 1v91A7 CYS 2 HB3 0.00 0.07 -0.16 -0.04 2.97 2.84 1v91A7 VAL 3 H 0.05 0.37 0.15 -0.55 8.24 8.26 1v91A7 VAL 3 HA 0.04 0.20 0.91 -0.75 4.13 4.52 1v91A7 VAL 3 HB 0.02 0.03 -0.12 -0.04 2.12 2.02 1v91A7 VAL 3 HG13 0.01 -0.00 -0.23 -0.04 0.97 0.71 1v91A7 VAL 3 HG23 0.05 -0.02 -0.20 -0.04 0.95 0.74 1v91A7 GLY 4 H 0.06 0.33 0.13 -0.55 8.43 8.40 1v91A7 GLY 4 HA2 0.12 0.13 0.16 -0.51 4.01 3.90 1v91A7 GLY 4 HA3 0.32 -0.01 0.36 -0.51 4.01 4.17 1v91A7 ASP 5 H -0.06 0.06 0.04 -0.55 8.40 7.89 1v91A7 ASP 5 HA -0.25 -0.07 0.43 -0.75 4.63 3.98 1v91A7 ASP 5 HB2 0.06 -0.05 -0.16 -0.04 2.71 2.52 1v91A7 ASP 5 HB3 -0.00 0.17 0.23 -0.04 2.70 3.06 1v91A7 GLY 6 H -0.09 0.09 0.39 -0.55 8.43 8.27 1v91A7 GLY 6 HA2 -0.04 -0.05 0.27 -0.51 4.01 3.67 1v91A7 GLY 6 HA3 -0.05 0.06 0.49 -0.51 4.01 4.00 1v91A7 GLN 7 H -0.01 0.03 -0.86 -0.55 8.47 7.08 1v91A7 GLN 7 HA -0.04 0.04 0.46 -0.75 4.36 4.06 1v91A7 GLN 7 HB2 -0.00 0.22 0.13 -0.04 2.15 2.45 1v91A7 GLN 7 HB3 0.01 -0.20 0.02 -0.04 2.02 1.81 1v91A7 GLN 7 HG2 -0.01 -0.06 -0.22 -0.04 2.40 2.06 1v91A7 GLN 7 HG3 -0.05 0.06 -0.07 -0.04 2.39 2.28 1v91A7 GLN 7 HE21 0.01 -0.19 0.07 -0.04 6.97 6.82 1v91A7 GLN 7 HE22 0.00 0.04 0.03 -0.04 7.69 7.72 1v91A7 ARG 8 H -0.11 0.10 0.15 -0.55 8.46 8.06 1v91A7 ARG 8 HA -0.06 0.03 0.57 -0.75 4.34 4.13 1v91A7 ARG 8 HB2 -0.31 -0.12 0.13 -0.04 1.90 1.56 1v91A7 ARG 8 HB3 -0.59 0.11 -0.14 -0.04 1.80 1.14 1v91A7 ARG 8 HG2 -0.25 -0.06 -0.03 -0.04 1.67 1.29 1v91A7 ARG 8 HG3 -0.08 0.20 -0.13 -0.04 1.67 1.62 1v91A7 ARG 8 HD2 -0.07 0.02 -0.04 -0.04 3.22 3.09 1v91A7 ARG 8 HD3 -0.12 -0.06 0.08 -0.04 3.22 3.07 1v91A7 CYS 9 H 0.03 0.43 0.07 -0.55 8.50 8.48 1v91A7 CYS 9 HA 0.03 -0.08 0.19 -0.75 4.58 3.96 1v91A7 CYS 9 HB2 0.11 0.09 -0.21 -0.04 2.97 2.92 1v91A7 CYS 9 HB3 0.08 -0.05 -0.25 -0.04 2.97 2.72 1v91A7 ALA 10 H 0.03 0.04 0.05 -0.55 8.40 7.98 1v91A7 ALA 10 HA 0.12 0.07 0.29 -0.75 4.34 4.08 1v91A7 ALA 10 HB3 -0.02 -0.02 0.10 -0.04 1.41 1.43 1v91A7 SER 11 H 0.02 0.09 0.11 -0.55 8.46 8.13 1v91A7 SER 11 HA -0.70 0.03 0.39 -0.75 4.49 3.46 1v91A7 SER 11 HB2 -0.76 0.02 0.09 -0.04 3.95 3.26 1v91A7 SER 11 HB3 -0.57 -0.08 -0.19 -0.04 3.93 3.05 1v91A7 TRP 12 H -0.52 -0.17 0.27 -0.55 7.97 7.00 1v91A7 TRP 12 HA -0.01 0.27 1.03 -0.75 4.62 5.16 1v91A7 TRP 12 HB2 -0.02 -0.00 -0.00 -0.04 3.23 3.17 1v91A7 TRP 12 HB3 -0.05 0.10 0.10 -0.04 3.23 3.33 1v91A7 TRP 12 HD1 -0.02 -0.01 -0.01 -0.04 7.22 7.14 1v91A7 TRP 12 HE1 -0.03 0.01 -0.03 -0.04 10.20 10.11 1v91A7 TRP 12 HE3 -0.08 0.10 -0.04 -0.04 7.59 7.53 1v91A7 TRP 12 HZ2 -0.03 -0.01 -0.01 -0.04 7.44 7.35 1v91A7 TRP 12 HZ3 -0.06 -0.01 -0.01 -0.04 7.13 7.01 1v91A7 TRP 12 HH2 -0.04 -0.01 -0.01 -0.04 7.19 7.09 1v91A7 SER 13 H 0.33 -0.13 0.05 -0.55 8.46 8.16 1v91A7 SER 13 HA 0.11 0.06 0.30 -0.75 4.49 4.21 1v91A7 SER 13 HB2 0.09 -0.00 0.14 -0.04 3.95 4.14 1v91A7 SER 13 HB3 0.13 0.18 0.18 -0.04 3.93 4.38 1v91A7 GLY 14 H 0.03 0.17 0.01 -0.55 8.43 8.10 1v91A7 GLY 14 HA2 -0.01 0.17 0.83 -0.51 4.01 4.49 1v91A7 GLY 14 HA3 -0.04 -0.05 0.34 -0.51 4.01 3.75 1v91A7 PRO 15 HA -0.29 0.06 0.37 -0.51 4.44 4.07 1v91A7 PRO 15 HB2 -0.02 0.03 -0.10 -0.04 2.28 2.15 1v91A7 PRO 15 HB3 -0.02 0.08 0.10 -0.04 2.02 2.14 1v91A7 PRO 15 HG2 -0.02 0.02 0.06 -0.04 2.03 2.04 1v91A7 PRO 15 HG3 -0.04 0.07 0.07 -0.04 2.03 2.09 1v91A7 PRO 15 HD2 -0.03 -0.04 0.19 -0.04 3.68 3.76 1v91A7 PRO 15 HD3 -0.05 0.09 0.19 -0.04 3.65 3.84 1v91A7 TYR 16 H 0.01 0.11 0.17 -0.55 8.29 8.03 1v91A7 TYR 16 HA 0.05 0.17 0.80 -0.75 4.56 4.83 1v91A7 TYR 16 HB2 0.02 0.01 0.04 -0.04 3.06 3.10 1v91A7 TYR 16 HB3 0.04 0.03 0.09 -0.04 2.98 3.10 1v91A7 TYR 16 HD2 0.03 -0.00 0.04 -0.04 7.15 7.17 1v91A7 TYR 16 HE2 0.03 -0.01 -0.00 -0.04 6.85 6.82 1v91A7 CYS 17 H 0.17 0.10 0.11 -0.55 8.50 8.33 1v91A7 CYS 17 HA 0.09 0.22 0.57 -0.75 4.58 4.71 1v91A7 CYS 17 HB2 0.15 -0.06 -0.05 -0.04 2.97 2.97 1v91A7 CYS 17 HB3 0.14 0.15 -0.22 -0.04 2.97 2.99 1v91A7 CYS 18 H 0.04 0.38 0.12 -0.55 8.50 8.49 1v91A7 CYS 18 HA -0.06 0.09 0.27 -0.75 4.58 4.12 1v91A7 CYS 18 HB2 -0.53 -0.08 -0.12 -0.04 2.97 2.20 1v91A7 CYS 18 HB3 -0.29 -0.05 0.07 -0.04 2.97 2.65 1v91A7 ASP 19 H -0.21 0.12 0.09 -0.55 8.40 7.85 1v91A7 ASP 19 HA -0.09 0.17 0.68 -0.75 4.63 4.64 1v91A7 ASP 19 HB2 -0.09 0.01 0.12 -0.04 2.71 2.72 1v91A7 ASP 19 HB3 -0.12 -0.01 0.18 -0.04 2.70 2.70 1v91A7 GLY 20 H -0.09 0.35 0.15 -0.55 8.43 8.29 1v91A7 GLY 20 HA2 -0.09 0.02 0.35 -0.51 4.01 3.78 1v91A7 GLY 20 HA3 -0.13 0.18 0.87 -0.51 4.01 4.42 1v91A7 TYR 21 H -0.26 0.14 -0.43 -0.55 8.29 7.19 1v91A7 TYR 21 HA -0.35 0.04 0.62 -0.75 4.56 4.12 1v91A7 TYR 21 HB2 -0.04 0.03 -0.16 -0.04 3.06 2.85 1v91A7 TYR 21 HB3 -0.07 0.06 -0.35 -0.04 2.98 2.58 1v91A7 TYR 21 HD2 -0.09 -0.03 -0.39 -0.04 7.15 6.61 1v91A7 TYR 21 HE2 -0.04 0.06 -0.10 -0.04 6.85 6.73 1v91A7 TYR 22 H 0.05 0.82 0.27 -0.55 8.29 8.87 1v91A7 TYR 22 HA 0.09 0.18 0.81 -0.75 4.56 4.88 1v91A7 TYR 22 HB2 0.05 0.07 -0.01 -0.04 3.06 3.13 1v91A7 TYR 22 HB3 0.05 -0.05 0.13 -0.04 2.98 3.07 1v91A7 TYR 22 HD2 0.05 0.11 0.03 -0.04 7.15 7.30 1v91A7 TYR 22 HE2 0.04 -0.04 -0.05 -0.04 6.85 6.75 1v91A7 CYS 23 H 0.20 0.20 0.16 -0.55 8.50 8.51 1v91A7 CYS 23 HA 0.10 0.28 1.24 -0.75 4.58 5.45 1v91A7 CYS 23 HB2 0.11 -0.07 -0.09 -0.04 2.97 2.88 1v91A7 CYS 23 HB3 0.10 -0.02 0.13 -0.04 2.97 3.13 1v91A7 SER 24 H 0.07 0.59 0.28 -0.55 8.46 8.85 1v91A7 SER 24 HA 0.06 0.13 0.90 -0.75 4.49 4.82 1v91A7 SER 24 HB2 0.05 0.02 0.11 -0.04 3.95 4.09 1v91A7 SER 24 HB3 0.04 -0.10 0.01 -0.04 3.93 3.84 1v91A7 CYS 25 H 0.05 0.18 0.13 -0.55 8.50 8.30 1v91A7 CYS 25 HA 0.07 0.19 0.91 -0.75 4.58 4.99 1v91A7 CYS 25 HB2 0.04 -0.06 0.18 -0.04 2.97 3.10 1v91A7 CYS 25 HB3 0.05 0.05 0.26 -0.04 2.97 3.30 1v91A7 ARG 26 H 0.04 0.07 -0.45 -0.55 8.46 7.57 1v91A7 ARG 26 HA 0.03 0.05 0.30 -0.75 4.34 3.97 1v91A7 ARG 26 HB2 0.03 -0.01 0.02 -0.04 1.90 1.90 1v91A7 ARG 26 HB3 0.03 0.09 -0.05 -0.04 1.80 1.82 1v91A7 ARG 26 HG2 0.02 -0.05 0.12 -0.04 1.67 1.72 1v91A7 ARG 26 HG3 0.02 0.01 0.03 -0.04 1.67 1.69 1v91A7 ARG 26 HD2 0.02 0.02 0.03 -0.04 3.22 3.25 1v91A7 ARG 26 HD3 0.02 0.01 0.02 -0.04 3.22 3.22 1v91A7 SER 27 H 0.02 0.07 0.07 -0.55 8.46 8.08 1v91A7 SER 27 HA 0.03 0.08 0.39 -0.75 4.49 4.24 1v91A7 SER 27 HB2 0.02 0.02 0.14 -0.04 3.95 4.09 1v91A7 SER 27 HB3 0.02 0.00 0.12 -0.04 3.93 4.03 1v91A7 MET 28 H 0.05 0.52 0.25 -0.55 8.47 8.73 1v91A7 MET 28 HA 0.05 0.03 0.39 -0.75 4.52 4.23 1v91A7 MET 28 HB2 0.05 -0.10 -0.66 -0.04 2.15 1.40 1v91A7 MET 28 HB3 0.09 0.04 -0.20 -0.04 2.03 1.92 1v91A7 MET 28 HG2 0.04 0.19 0.27 -0.04 2.63 3.09 1v91A7 MET 28 HG3 0.04 -0.06 -0.03 -0.04 2.56 2.47 1v91A7 MET 28 HE3 0.04 -0.00 0.04 -0.04 2.10 2.13 1v91A7 PRO 29 HA 0.08 0.05 0.39 -0.51 4.44 4.45 1v91A7 PRO 29 HB2 -0.00 0.04 -0.00 -0.04 2.28 2.28 1v91A7 PRO 29 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 1v91A7 PRO 29 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 1v91A7 PRO 29 HG3 0.04 0.02 0.08 -0.04 2.03 2.13 1v91A7 PRO 29 HD2 0.06 0.11 0.17 -0.04 3.68 3.98 1v91A7 PRO 29 HD3 0.04 0.10 0.13 -0.04 3.65 3.89 1v91A7 TYR 30 H 0.15 -0.01 -0.50 -0.55 8.29 7.38 1v91A7 TYR 30 HA 0.03 0.38 0.90 -0.75 4.56 5.11 1v91A7 TYR 30 HB2 0.00 -0.13 0.04 -0.04 3.06 2.92 1v91A7 TYR 30 HB3 0.00 -0.03 0.06 -0.04 2.98 2.97 1v91A7 TYR 30 HD2 -0.02 0.08 -0.08 -0.04 7.15 7.09 1v91A7 TYR 30 HE2 -0.08 -0.11 -0.09 -0.04 6.85 6.53 1v91A7 CYS 31 H 0.21 0.27 0.06 -0.55 8.50 8.49 1v91A7 CYS 31 HA 0.10 0.03 0.47 -0.75 4.58 4.42 1v91A7 CYS 31 HB2 0.14 -0.01 -0.02 -0.04 2.97 3.03 1v91A7 CYS 31 HB3 0.10 -0.02 -0.18 -0.04 2.97 2.82 1v91A7 ARG 32 H 0.06 0.59 0.39 -0.55 8.46 8.95 1v91A7 ARG 32 HA 0.01 0.12 0.88 -0.75 4.34 4.60 1v91A7 ARG 32 HB2 0.02 -0.10 -0.03 -0.04 1.90 1.75 1v91A7 ARG 32 HB3 -0.00 0.04 -0.05 -0.04 1.80 1.74 1v91A7 ARG 32 HG2 0.02 0.15 -0.13 -0.04 1.67 1.67 1v91A7 ARG 32 HG3 0.04 0.00 0.05 -0.04 1.67 1.72 1v91A7 ARG 32 HD2 0.01 -0.07 -0.04 -0.04 3.22 3.07 1v91A7 ARG 32 HD3 0.00 0.03 -0.04 -0.04 3.22 3.16 1v91A7 CYS 33 H 0.01 0.41 -0.09 -0.55 8.50 8.28 1v91A7 CYS 33 HA 0.07 0.29 1.19 -0.75 4.58 5.38 1v91A7 CYS 33 HB2 0.05 0.12 -0.16 -0.04 2.97 2.94 1v91A7 CYS 33 HB3 0.07 -0.25 -0.11 -0.04 2.97 2.63 1v91A7 ARG 34 H 0.04 0.73 0.36 -0.55 8.46 9.04 1v91A7 ARG 34 HA -0.18 -0.25 0.70 -0.75 4.34 3.86 1v91A7 ARG 34 HB2 -0.05 0.05 -0.33 -0.04 1.90 1.53 1v91A7 ARG 34 HB3 -0.08 0.21 -0.03 -0.04 1.80 1.86 1v91A7 ARG 34 HG2 -0.23 -0.19 0.25 -0.04 1.67 1.46 1v91A7 ARG 34 HG3 -0.10 0.11 0.08 -0.04 1.67 1.72 1v91A7 ARG 34 HD2 -0.09 0.10 -0.03 -0.04 3.22 3.16 1v91A7 ARG 34 HD3 -0.13 -0.02 0.02 -0.04 3.22 3.04 1v91A7 ASN 35 H -0.44 0.05 0.16 -0.55 8.53 7.76 1v91A7 ASN 35 HA -0.32 0.03 0.29 -0.75 4.76 4.01 1v91A7 ASN 35 HB2 -0.40 -0.02 0.12 -0.04 2.88 2.55 1v91A7 ASN 35 HB3 -0.16 0.04 -0.09 -0.04 2.79 2.54 1v91A7 ASN 35 HD21 -0.08 -0.01 -0.01 -0.04 7.03 6.89 1v91A7 ASN 35 HD22 -0.01 0.05 0.01 -0.04 7.74 7.75 1v91A7 ASN 36 H -0.11 0.16 0.16 -0.55 8.53 8.19 1v91A7 ASN 36 HA -0.18 0.09 0.52 -0.75 4.76 4.44 1v91A7 ASN 36 HB2 0.09 -0.01 0.05 -0.04 2.88 2.96 1v91A7 ASN 36 HB3 -0.63 0.12 0.14 -0.04 2.79 2.38 1v91A7 ASN 36 HD21 -0.12 0.04 0.16 -0.04 7.03 7.07 1v91A7 ASN 36 HD22 -0.02 -0.07 0.12 -0.04 7.74 7.73 1v91A7 SER 37 H -0.00 0.17 0.01 -0.55 8.46 8.10 1v91A7 SER 37 HA 0.03 0.29 0.64 -0.75 4.49 4.69 1v91A7 SER 37 HB2 0.07 0.02 -0.16 -0.04 3.95 3.83 1v91A7 SER 37 HB3 0.03 -0.00 0.04 -0.04 3.93 3.96