============================================================================= 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 7.069 9.440 3.843 -99.200 -91.000 TRP6 12 1.020 8.501 11.110 2.991 -99.200 -91.000 TYR 16 0.840 -2.052 2.986 10.556 -99.200 -91.000 TYR 21 0.840 -7.469 -5.446 1.156 -99.200 -91.000 TYR 22 0.840 -0.567 -7.971 5.324 -99.200 -91.000 TYR 30 0.840 3.128 7.671 -3.961 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v91A20 ALA 1 HA 0.01 -0.11 0.20 -0.75 4.34 3.69 1v91A20 ALA 1 HB3 0.01 -0.00 -0.02 -0.04 1.41 1.36 1v91A20 CYS 2 H 0.01 0.09 0.08 -0.55 8.50 8.13 1v91A20 CYS 2 HA 0.04 0.30 0.85 -0.75 4.58 5.02 1v91A20 CYS 2 HB2 0.01 -0.06 -0.15 -0.04 2.97 2.73 1v91A20 CYS 2 HB3 0.01 0.08 -0.24 -0.04 2.97 2.77 1v91A20 VAL 3 H 0.07 0.25 0.16 -0.55 8.24 8.16 1v91A20 VAL 3 HA 0.05 0.09 0.61 -0.75 4.13 4.12 1v91A20 VAL 3 HB 0.07 0.01 -0.03 -0.04 2.12 2.12 1v91A20 VAL 3 HG13 0.04 0.01 -0.11 -0.04 0.97 0.88 1v91A20 VAL 3 HG23 0.10 0.03 -0.04 -0.04 0.95 1.00 1v91A20 GLY 4 H 0.06 0.09 0.10 -0.55 8.43 8.14 1v91A20 GLY 4 HA2 0.21 0.10 0.46 -0.51 4.01 4.27 1v91A20 GLY 4 HA3 0.07 0.03 0.37 -0.51 4.01 3.97 1v91A20 ASP 5 H 0.00 0.12 0.15 -0.55 8.40 8.13 1v91A20 ASP 5 HA -0.18 0.11 0.77 -0.75 4.63 4.57 1v91A20 ASP 5 HB2 -0.13 0.00 0.19 -0.04 2.71 2.73 1v91A20 ASP 5 HB3 -0.14 0.07 0.03 -0.04 2.70 2.62 1v91A20 GLY 6 H -0.06 0.32 0.54 -0.55 8.43 8.69 1v91A20 GLY 6 HA2 -0.02 -0.03 0.30 -0.51 4.01 3.74 1v91A20 GLY 6 HA3 -0.03 0.06 0.53 -0.51 4.01 4.06 1v91A20 GLN 7 H 0.00 0.18 -0.60 -0.55 8.47 7.51 1v91A20 GLN 7 HA -0.00 0.03 0.42 -0.75 4.36 4.05 1v91A20 GLN 7 HB2 0.03 -0.08 -0.16 -0.04 2.15 1.90 1v91A20 GLN 7 HB3 0.05 0.02 -0.08 -0.04 2.02 1.96 1v91A20 GLN 7 HG2 0.03 0.08 -0.14 -0.04 2.40 2.33 1v91A20 GLN 7 HG3 0.01 0.02 0.00 -0.04 2.39 2.37 1v91A20 GLN 7 HE21 0.01 0.06 -0.02 -0.04 6.97 6.97 1v91A20 GLN 7 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.66 1v91A20 ARG 8 H -0.02 0.10 0.16 -0.55 8.46 8.14 1v91A20 ARG 8 HA 0.07 0.02 0.55 -0.75 4.34 4.23 1v91A20 ARG 8 HB2 -0.17 -0.11 0.13 -0.04 1.90 1.71 1v91A20 ARG 8 HB3 -0.08 0.14 -0.11 -0.04 1.80 1.71 1v91A20 ARG 8 HG2 -0.40 -0.00 -0.05 -0.04 1.67 1.17 1v91A20 ARG 8 HG3 -0.02 0.06 -0.10 -0.04 1.67 1.57 1v91A20 ARG 8 HD2 -0.07 0.00 -0.01 -0.04 3.22 3.10 1v91A20 ARG 8 HD3 -0.08 -0.04 0.11 -0.04 3.22 3.17 1v91A20 CYS 9 H 0.14 0.46 0.28 -0.55 8.50 8.84 1v91A20 CYS 9 HA 0.08 -0.07 0.26 -0.75 4.58 4.09 1v91A20 CYS 9 HB2 0.10 0.15 -0.12 -0.04 2.97 3.06 1v91A20 CYS 9 HB3 0.06 -0.09 -0.16 -0.04 2.97 2.74 1v91A20 ALA 10 H 0.02 0.07 0.11 -0.55 8.40 8.05 1v91A20 ALA 10 HA 0.00 0.07 0.33 -0.75 4.34 3.99 1v91A20 ALA 10 HB3 -0.06 -0.02 0.14 -0.04 1.41 1.42 1v91A20 SER 11 H -0.24 0.09 0.13 -0.55 8.46 7.90 1v91A20 SER 11 HA -0.70 0.05 0.40 -0.75 4.49 3.48 1v91A20 SER 11 HB2 -0.74 0.03 0.09 -0.04 3.95 3.28 1v91A20 SER 11 HB3 -0.63 -0.07 -0.19 -0.04 3.93 3.00 1v91A20 TRP 12 H -0.61 -0.13 0.25 -0.55 7.97 6.93 1v91A20 TRP 12 HA -0.17 0.14 0.95 -0.75 4.62 4.79 1v91A20 TRP 12 HB2 -0.06 0.02 -0.03 -0.04 3.23 3.12 1v91A20 TRP 12 HB3 -0.10 0.02 0.01 -0.04 3.23 3.12 1v91A20 TRP 12 HD1 -0.06 0.01 -0.02 -0.04 7.22 7.11 1v91A20 TRP 12 HE1 -0.05 0.02 -0.03 -0.04 10.20 10.10 1v91A20 TRP 12 HE3 -0.07 0.04 -0.07 -0.04 7.59 7.44 1v91A20 TRP 12 HZ2 -0.04 -0.00 -0.02 -0.04 7.44 7.35 1v91A20 TRP 12 HZ3 -0.04 0.00 -0.02 -0.04 7.13 7.03 1v91A20 TRP 12 HH2 -0.03 -0.01 -0.01 -0.04 7.19 7.10 1v91A20 SER 13 H 0.27 -0.13 0.05 -0.55 8.46 8.10 1v91A20 SER 13 HA 0.08 0.08 0.31 -0.75 4.49 4.20 1v91A20 SER 13 HB2 0.08 0.00 0.14 -0.04 3.95 4.14 1v91A20 SER 13 HB3 0.10 0.16 0.19 -0.04 3.93 4.35 1v91A20 GLY 14 H -0.01 0.20 0.03 -0.55 8.43 8.10 1v91A20 GLY 14 HA2 -0.02 0.13 0.73 -0.51 4.01 4.34 1v91A20 GLY 14 HA3 -0.06 -0.06 0.36 -0.51 4.01 3.75 1v91A20 PRO 15 HA -0.35 0.09 0.47 -0.51 4.44 4.14 1v91A20 PRO 15 HB2 -0.03 0.18 0.06 -0.04 2.28 2.44 1v91A20 PRO 15 HB3 -0.07 0.03 0.11 -0.04 2.02 2.06 1v91A20 PRO 15 HG2 -0.02 0.02 0.01 -0.04 2.03 2.01 1v91A20 PRO 15 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 1v91A20 PRO 15 HD2 -0.05 -0.10 0.26 -0.04 3.68 3.76 1v91A20 PRO 15 HD3 -0.07 0.12 0.20 -0.04 3.65 3.86 1v91A20 TYR 16 H -0.10 0.11 0.16 -0.55 8.29 7.91 1v91A20 TYR 16 HA 0.06 0.19 0.74 -0.75 4.56 4.79 1v91A20 TYR 16 HB2 0.03 0.05 0.03 -0.04 3.06 3.13 1v91A20 TYR 16 HB3 0.05 -0.02 0.15 -0.04 2.98 3.11 1v91A20 TYR 16 HD2 0.03 0.01 0.00 -0.04 7.15 7.15 1v91A20 TYR 16 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.82 1v91A20 CYS 17 H 0.22 0.13 0.10 -0.55 8.50 8.40 1v91A20 CYS 17 HA 0.12 0.06 0.72 -0.75 4.58 4.72 1v91A20 CYS 17 HB2 0.18 -0.04 -0.16 -0.04 2.97 2.92 1v91A20 CYS 17 HB3 0.14 0.08 -0.30 -0.04 2.97 2.85 1v91A20 CYS 18 H 0.02 0.24 0.10 -0.55 8.50 8.31 1v91A20 CYS 18 HA -0.10 0.09 0.28 -0.75 4.58 4.10 1v91A20 CYS 18 HB2 -0.97 -0.04 -0.04 -0.04 2.97 1.87 1v91A20 CYS 18 HB3 -0.43 -0.09 0.08 -0.04 2.97 2.49 1v91A20 ASP 19 H -0.22 0.13 0.08 -0.55 8.40 7.84 1v91A20 ASP 19 HA -0.09 0.18 0.59 -0.75 4.63 4.55 1v91A20 ASP 19 HB2 -0.09 -0.00 0.15 -0.04 2.71 2.73 1v91A20 ASP 19 HB3 -0.11 -0.01 0.25 -0.04 2.70 2.79 1v91A20 GLY 20 H -0.12 0.51 0.14 -0.55 8.43 8.41 1v91A20 GLY 20 HA2 -0.09 0.01 0.32 -0.51 4.01 3.74 1v91A20 GLY 20 HA3 -0.11 0.13 0.74 -0.51 4.01 4.27 1v91A20 TYR 21 H -0.24 0.10 -0.30 -0.55 8.29 7.30 1v91A20 TYR 21 HA -0.35 0.03 0.53 -0.75 4.56 4.01 1v91A20 TYR 21 HB2 -0.04 -0.07 -0.12 -0.04 3.06 2.78 1v91A20 TYR 21 HB3 -0.06 0.15 -0.27 -0.04 2.98 2.75 1v91A20 TYR 21 HD2 -0.08 0.10 -0.37 -0.04 7.15 6.76 1v91A20 TYR 21 HE2 -0.04 0.00 -0.10 -0.04 6.85 6.67 1v91A20 TYR 22 H 0.06 0.84 0.29 -0.55 8.29 8.93 1v91A20 TYR 22 HA 0.10 0.15 0.79 -0.75 4.56 4.84 1v91A20 TYR 22 HB2 0.06 0.08 -0.00 -0.04 3.06 3.15 1v91A20 TYR 22 HB3 0.06 -0.07 0.12 -0.04 2.98 3.05 1v91A20 TYR 22 HD2 0.06 0.09 0.04 -0.04 7.15 7.29 1v91A20 TYR 22 HE2 0.04 -0.06 -0.05 -0.04 6.85 6.74 1v91A20 CYS 23 H 0.21 0.19 0.15 -0.55 8.50 8.51 1v91A20 CYS 23 HA 0.12 0.31 1.21 -0.75 4.58 5.47 1v91A20 CYS 23 HB2 0.13 -0.06 -0.13 -0.04 2.97 2.87 1v91A20 CYS 23 HB3 0.12 -0.04 0.13 -0.04 2.97 3.14 1v91A20 SER 24 H 0.09 0.59 0.33 -0.55 8.46 8.93 1v91A20 SER 24 HA 0.06 0.19 0.88 -0.75 4.49 4.87 1v91A20 SER 24 HB2 0.07 0.04 0.05 -0.04 3.95 4.07 1v91A20 SER 24 HB3 0.05 -0.08 0.04 -0.04 3.93 3.90 1v91A20 CYS 25 H 0.05 0.14 0.07 -0.55 8.50 8.21 1v91A20 CYS 25 HA 0.07 0.13 0.79 -0.75 4.58 4.82 1v91A20 CYS 25 HB2 0.04 -0.03 0.22 -0.04 2.97 3.15 1v91A20 CYS 25 HB3 0.06 0.05 0.18 -0.04 2.97 3.23 1v91A20 ARG 26 H 0.05 0.07 -0.02 -0.55 8.46 8.00 1v91A20 ARG 26 HA 0.03 0.07 0.37 -0.75 4.34 4.05 1v91A20 ARG 26 HB2 0.03 -0.01 0.09 -0.04 1.90 1.97 1v91A20 ARG 26 HB3 0.03 0.09 -0.02 -0.04 1.80 1.86 1v91A20 ARG 26 HG2 0.02 -0.05 0.13 -0.04 1.67 1.73 1v91A20 ARG 26 HG3 0.02 0.01 0.05 -0.04 1.67 1.71 1v91A20 ARG 26 HD2 0.02 0.05 0.01 -0.04 3.22 3.26 1v91A20 ARG 26 HD3 0.02 0.01 0.03 -0.04 3.22 3.24 1v91A20 SER 27 H 0.02 0.08 0.09 -0.55 8.46 8.11 1v91A20 SER 27 HA 0.03 0.09 0.42 -0.75 4.49 4.27 1v91A20 SER 27 HB2 0.02 -0.04 0.21 -0.04 3.95 4.10 1v91A20 SER 27 HB3 0.02 0.03 0.17 -0.04 3.93 4.10 1v91A20 MET 28 H 0.05 0.57 0.26 -0.55 8.47 8.81 1v91A20 MET 28 HA 0.05 0.05 0.37 -0.75 4.52 4.24 1v91A20 MET 28 HB2 0.05 -0.12 -0.57 -0.04 2.15 1.46 1v91A20 MET 28 HB3 0.08 0.03 -0.19 -0.04 2.03 1.91 1v91A20 MET 28 HG2 0.03 0.12 0.29 -0.04 2.63 3.03 1v91A20 MET 28 HG3 0.03 -0.08 -0.04 -0.04 2.56 2.43 1v91A20 MET 28 HE3 0.03 -0.01 0.01 -0.04 2.10 2.09 1v91A20 PRO 29 HA 0.09 0.06 0.40 -0.51 4.44 4.48 1v91A20 PRO 29 HB2 0.09 0.03 0.25 -0.04 2.28 2.62 1v91A20 PRO 29 HB3 0.09 0.01 0.14 -0.04 2.02 2.22 1v91A20 PRO 29 HG2 0.06 0.02 0.08 -0.04 2.03 2.16 1v91A20 PRO 29 HG3 0.06 0.02 0.07 -0.04 2.03 2.13 1v91A20 PRO 29 HD2 0.08 0.12 0.10 -0.04 3.68 3.93 1v91A20 PRO 29 HD3 0.06 0.09 0.13 -0.04 3.65 3.88 1v91A20 TYR 30 H 0.13 0.75 0.19 -0.55 8.29 8.81 1v91A20 TYR 30 HA 0.04 0.18 0.45 -0.75 4.56 4.48 1v91A20 TYR 30 HB2 0.01 -0.00 -0.55 -0.04 3.06 2.48 1v91A20 TYR 30 HB3 0.01 -0.09 -0.02 -0.04 2.98 2.83 1v91A20 TYR 30 HD2 -0.01 0.06 -0.09 -0.04 7.15 7.06 1v91A20 TYR 30 HE2 -0.05 0.02 -0.16 -0.04 6.85 6.62 1v91A20 CYS 31 H 0.08 0.17 0.16 -0.55 8.50 8.37 1v91A20 CYS 31 HA 0.10 -0.04 0.71 -0.75 4.58 4.60 1v91A20 CYS 31 HB2 0.10 -0.00 0.07 -0.04 2.97 3.10 1v91A20 CYS 31 HB3 0.09 0.09 -0.00 -0.04 2.97 3.11 1v91A20 ARG 32 H 0.09 0.24 0.29 -0.55 8.46 8.52 1v91A20 ARG 32 HA 0.09 0.09 0.88 -0.75 4.34 4.64 1v91A20 ARG 32 HB2 0.04 -0.10 -0.10 -0.04 1.90 1.70 1v91A20 ARG 32 HB3 0.03 0.06 -0.08 -0.04 1.80 1.77 1v91A20 ARG 32 HG2 0.08 0.27 -0.04 -0.04 1.67 1.93 1v91A20 ARG 32 HG3 0.05 -0.16 -0.00 -0.04 1.67 1.52 1v91A20 ARG 32 HD2 0.01 0.02 -0.06 -0.04 3.22 3.15 1v91A20 ARG 32 HD3 0.02 0.07 -0.07 -0.04 3.22 3.21 1v91A20 CYS 33 H 0.05 0.57 0.05 -0.55 8.50 8.62 1v91A20 CYS 33 HA 0.09 0.29 1.28 -0.75 4.58 5.49 1v91A20 CYS 33 HB2 0.08 0.06 -0.01 -0.04 2.97 3.06 1v91A20 CYS 33 HB3 0.09 -0.03 0.01 -0.04 2.97 3.00 1v91A20 ARG 34 H 0.05 0.68 0.38 -0.55 8.46 9.03 1v91A20 ARG 34 HA -0.17 -0.05 0.75 -0.75 4.34 4.11 1v91A20 ARG 34 HB2 -0.03 0.00 -0.31 -0.04 1.90 1.52 1v91A20 ARG 34 HB3 -0.06 0.21 -0.03 -0.04 1.80 1.88 1v91A20 ARG 34 HG2 -0.19 -0.16 0.25 -0.04 1.67 1.52 1v91A20 ARG 34 HG3 -0.08 0.03 0.09 -0.04 1.67 1.68 1v91A20 ARG 34 HD2 -0.05 0.06 -0.04 -0.04 3.22 3.15 1v91A20 ARG 34 HD3 -0.11 0.01 -0.00 -0.04 3.22 3.08 1v91A20 ASN 35 H -0.40 0.03 0.14 -0.55 8.53 7.75 1v91A20 ASN 35 HA -0.38 -0.00 0.27 -0.75 4.76 3.89 1v91A20 ASN 35 HB2 -0.39 -0.06 0.10 -0.04 2.88 2.50 1v91A20 ASN 35 HB3 -0.15 0.18 -0.11 -0.04 2.79 2.67 1v91A20 ASN 35 HD21 0.16 0.04 -0.03 -0.04 7.03 7.16 1v91A20 ASN 35 HD22 0.04 -0.03 -0.07 -0.04 7.74 7.64 1v91A20 ASN 36 H -0.10 0.08 0.10 -0.55 8.53 8.06 1v91A20 ASN 36 HA -0.11 0.09 0.51 -0.75 4.76 4.50 1v91A20 ASN 36 HB2 0.12 -0.04 0.05 -0.04 2.88 2.97 1v91A20 ASN 36 HB3 -0.49 0.18 0.16 -0.04 2.79 2.60 1v91A20 ASN 36 HD21 -0.14 0.24 0.21 -0.04 7.03 7.29 1v91A20 ASN 36 HD22 -0.01 -0.09 0.09 -0.04 7.74 7.70 1v91A20 SER 37 H 0.01 0.03 0.00 -0.55 8.46 7.96 1v91A20 SER 37 HA 0.04 0.29 0.66 -0.75 4.49 4.73 1v91A20 SER 37 HB2 0.05 -0.00 -0.01 -0.04 3.95 3.95 1v91A20 SER 37 HB3 0.02 0.00 0.06 -0.04 3.93 3.97