============================================================================= 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 7.223 9.026 3.728 -99.200 -91.000 TRP6 12 1.020 8.684 10.724 2.987 -99.200 -91.000 TYR 16 0.840 -2.125 3.452 10.192 -99.200 -91.000 TYR 21 0.840 -7.473 -5.515 1.099 -99.200 -91.000 TYR 22 0.840 -0.595 -7.749 5.526 -99.200 -91.000 TYR 30 0.840 2.765 8.309 -3.881 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v91A4 ALA 1 HA 0.01 -0.12 0.21 -0.75 4.34 3.69 1v91A4 ALA 1 HB3 0.02 -0.00 -0.01 -0.04 1.41 1.38 1v91A4 CYS 2 H 0.01 0.04 0.07 -0.55 8.50 8.07 1v91A4 CYS 2 HA 0.05 0.35 0.84 -0.75 4.58 5.07 1v91A4 CYS 2 HB2 0.00 -0.02 -0.15 -0.04 2.97 2.76 1v91A4 CYS 2 HB3 -0.00 0.04 -0.11 -0.04 2.97 2.85 1v91A4 VAL 3 H 0.06 0.28 0.11 -0.55 8.24 8.13 1v91A4 VAL 3 HA 0.04 0.11 0.68 -0.75 4.13 4.20 1v91A4 VAL 3 HB 0.04 0.01 -0.08 -0.04 2.12 2.05 1v91A4 VAL 3 HG13 0.02 0.02 -0.20 -0.04 0.97 0.77 1v91A4 VAL 3 HG23 0.08 0.04 -0.17 -0.04 0.95 0.85 1v91A4 GLY 4 H 0.05 0.11 0.08 -0.55 8.43 8.12 1v91A4 GLY 4 HA2 0.19 0.08 0.40 -0.51 4.01 4.17 1v91A4 GLY 4 HA3 0.07 0.03 0.36 -0.51 4.01 3.97 1v91A4 ASP 5 H 0.03 0.11 0.15 -0.55 8.40 8.14 1v91A4 ASP 5 HA -0.15 0.15 0.76 -0.75 4.63 4.63 1v91A4 ASP 5 HB2 -0.10 -0.00 0.18 -0.04 2.71 2.75 1v91A4 ASP 5 HB3 -0.12 0.07 0.02 -0.04 2.70 2.63 1v91A4 GLY 6 H -0.07 0.37 0.47 -0.55 8.43 8.65 1v91A4 GLY 6 HA2 -0.04 -0.03 0.30 -0.51 4.01 3.74 1v91A4 GLY 6 HA3 -0.04 0.06 0.49 -0.51 4.01 4.01 1v91A4 GLN 7 H -0.02 0.26 -0.57 -0.55 8.47 7.60 1v91A4 GLN 7 HA -0.05 0.04 0.39 -0.75 4.36 4.00 1v91A4 GLN 7 HB2 0.01 -0.04 -0.20 -0.04 2.15 1.88 1v91A4 GLN 7 HB3 0.01 0.00 -0.10 -0.04 2.02 1.89 1v91A4 GLN 7 HG2 -0.01 -0.01 -0.16 -0.04 2.40 2.18 1v91A4 GLN 7 HG3 -0.04 0.06 -0.09 -0.04 2.39 2.28 1v91A4 GLN 7 HE21 -0.03 0.05 -0.04 -0.04 6.97 6.91 1v91A4 GLN 7 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.61 1v91A4 ARG 8 H -0.12 0.12 0.14 -0.55 8.46 8.05 1v91A4 ARG 8 HA -0.08 0.08 0.57 -0.75 4.34 4.16 1v91A4 ARG 8 HB2 -0.27 -0.06 0.12 -0.04 1.90 1.65 1v91A4 ARG 8 HB3 -0.58 -0.07 0.07 -0.04 1.80 1.17 1v91A4 ARG 8 HG2 -1.18 -0.09 -0.09 -0.04 1.67 0.27 1v91A4 ARG 8 HG3 -0.14 0.44 -0.26 -0.04 1.67 1.67 1v91A4 ARG 8 HD2 -0.19 -0.10 -0.03 -0.04 3.22 2.86 1v91A4 ARG 8 HD3 -0.01 0.19 -0.06 -0.04 3.22 3.31 1v91A4 CYS 9 H 0.02 0.19 0.08 -0.55 8.50 8.25 1v91A4 CYS 9 HA 0.03 -0.09 0.16 -0.75 4.58 3.92 1v91A4 CYS 9 HB2 0.11 0.05 -0.24 -0.04 2.97 2.85 1v91A4 CYS 9 HB3 0.07 -0.11 -0.20 -0.04 2.97 2.69 1v91A4 ALA 10 H 0.03 0.04 0.10 -0.55 8.40 8.02 1v91A4 ALA 10 HA 0.14 0.10 0.33 -0.75 4.34 4.16 1v91A4 ALA 10 HB3 -0.02 -0.02 0.13 -0.04 1.41 1.45 1v91A4 SER 11 H -0.05 0.10 0.13 -0.55 8.46 8.09 1v91A4 SER 11 HA -0.68 0.06 0.40 -0.75 4.49 3.52 1v91A4 SER 11 HB2 -0.73 0.03 0.09 -0.04 3.95 3.30 1v91A4 SER 11 HB3 -0.58 -0.07 -0.20 -0.04 3.93 3.04 1v91A4 TRP 12 H -0.53 -0.12 0.25 -0.55 7.97 7.01 1v91A4 TRP 12 HA -0.02 0.13 0.93 -0.75 4.62 4.90 1v91A4 TRP 12 HB2 -0.02 0.02 -0.04 -0.04 3.23 3.15 1v91A4 TRP 12 HB3 -0.05 0.03 0.01 -0.04 3.23 3.18 1v91A4 TRP 12 HD1 -0.02 0.01 -0.02 -0.04 7.22 7.15 1v91A4 TRP 12 HE1 -0.03 0.02 -0.04 -0.04 10.20 10.11 1v91A4 TRP 12 HE3 -0.06 0.05 -0.07 -0.04 7.59 7.46 1v91A4 TRP 12 HZ2 -0.03 -0.00 -0.02 -0.04 7.44 7.35 1v91A4 TRP 12 HZ3 -0.05 0.01 -0.02 -0.04 7.13 7.02 1v91A4 TRP 12 HH2 -0.03 -0.01 -0.01 -0.04 7.19 7.09 1v91A4 SER 13 H 0.31 -0.11 0.03 -0.55 8.46 8.15 1v91A4 SER 13 HA 0.11 0.06 0.28 -0.75 4.49 4.19 1v91A4 SER 13 HB2 0.09 0.01 0.12 -0.04 3.95 4.13 1v91A4 SER 13 HB3 0.13 0.21 0.11 -0.04 3.93 4.35 1v91A4 GLY 14 H 0.02 0.19 -0.02 -0.55 8.43 8.08 1v91A4 GLY 14 HA2 -0.04 0.15 0.74 -0.51 4.01 4.35 1v91A4 GLY 14 HA3 -0.05 -0.05 0.35 -0.51 4.01 3.75 1v91A4 PRO 15 HA -0.24 0.07 0.37 -0.51 4.44 4.13 1v91A4 PRO 15 HB2 -0.02 -0.01 -0.11 -0.04 2.28 2.10 1v91A4 PRO 15 HB3 -0.01 0.14 0.07 -0.04 2.02 2.18 1v91A4 PRO 15 HG2 -0.02 0.02 0.06 -0.04 2.03 2.04 1v91A4 PRO 15 HG3 -0.03 0.09 0.08 -0.04 2.03 2.12 1v91A4 PRO 15 HD2 -0.03 -0.15 0.23 -0.04 3.68 3.69 1v91A4 PRO 15 HD3 -0.05 0.10 0.21 -0.04 3.65 3.87 1v91A4 TYR 16 H 0.07 0.15 0.17 -0.55 8.29 8.14 1v91A4 TYR 16 HA 0.06 0.15 0.81 -0.75 4.56 4.83 1v91A4 TYR 16 HB2 0.03 0.03 0.04 -0.04 3.06 3.11 1v91A4 TYR 16 HB3 0.05 0.01 0.09 -0.04 2.98 3.08 1v91A4 TYR 16 HD2 0.04 -0.00 0.03 -0.04 7.15 7.18 1v91A4 TYR 16 HE2 0.03 -0.02 -0.01 -0.04 6.85 6.81 1v91A4 CYS 17 H 0.18 0.11 0.07 -0.55 8.50 8.31 1v91A4 CYS 17 HA 0.11 0.00 0.41 -0.75 4.58 4.35 1v91A4 CYS 17 HB2 0.17 -0.05 -0.16 -0.04 2.97 2.89 1v91A4 CYS 17 HB3 0.12 0.08 -0.41 -0.04 2.97 2.72 1v91A4 CYS 18 H 0.00 0.23 0.11 -0.55 8.50 8.29 1v91A4 CYS 18 HA -0.10 0.11 0.31 -0.75 4.58 4.15 1v91A4 CYS 18 HB2 -0.92 -0.05 -0.05 -0.04 2.97 1.91 1v91A4 CYS 18 HB3 -0.36 -0.08 0.09 -0.04 2.97 2.58 1v91A4 ASP 19 H -0.21 0.12 0.08 -0.55 8.40 7.85 1v91A4 ASP 19 HA -0.09 0.16 0.53 -0.75 4.63 4.47 1v91A4 ASP 19 HB2 -0.09 -0.01 0.16 -0.04 2.71 2.73 1v91A4 ASP 19 HB3 -0.11 -0.01 0.24 -0.04 2.70 2.78 1v91A4 GLY 20 H -0.15 0.51 0.20 -0.55 8.43 8.45 1v91A4 GLY 20 HA2 -0.13 0.01 0.33 -0.51 4.01 3.71 1v91A4 GLY 20 HA3 -0.11 0.14 0.77 -0.51 4.01 4.29 1v91A4 TYR 21 H -0.23 0.12 -0.32 -0.55 8.29 7.31 1v91A4 TYR 21 HA -0.32 0.01 0.49 -0.75 4.56 3.99 1v91A4 TYR 21 HB2 -0.07 -0.09 -0.09 -0.04 3.06 2.77 1v91A4 TYR 21 HB3 -0.07 0.14 -0.20 -0.04 2.98 2.81 1v91A4 TYR 21 HD2 -0.08 0.10 -0.35 -0.04 7.15 6.77 1v91A4 TYR 21 HE2 -0.04 -0.00 -0.10 -0.04 6.85 6.66 1v91A4 TYR 22 H 0.07 0.82 0.30 -0.55 8.29 8.93 1v91A4 TYR 22 HA 0.10 0.13 0.73 -0.75 4.56 4.76 1v91A4 TYR 22 HB2 0.05 0.08 -0.02 -0.04 3.06 3.13 1v91A4 TYR 22 HB3 0.06 -0.07 0.14 -0.04 2.98 3.06 1v91A4 TYR 22 HD2 0.06 0.04 0.07 -0.04 7.15 7.28 1v91A4 TYR 22 HE2 0.04 -0.07 -0.03 -0.04 6.85 6.76 1v91A4 CYS 23 H 0.21 0.19 0.18 -0.55 8.50 8.54 1v91A4 CYS 23 HA 0.10 0.27 1.32 -0.75 4.58 5.52 1v91A4 CYS 23 HB2 0.11 -0.07 -0.04 -0.04 2.97 2.93 1v91A4 CYS 23 HB3 0.10 -0.03 0.17 -0.04 2.97 3.17 1v91A4 SER 24 H 0.07 0.48 0.31 -0.55 8.46 8.77 1v91A4 SER 24 HA 0.05 0.16 0.80 -0.75 4.49 4.75 1v91A4 SER 24 HB2 0.04 0.02 0.06 -0.04 3.95 4.03 1v91A4 SER 24 HB3 0.04 -0.10 0.03 -0.04 3.93 3.86 1v91A4 CYS 25 H 0.04 0.16 0.05 -0.55 8.50 8.21 1v91A4 CYS 25 HA 0.06 0.12 0.66 -0.75 4.58 4.67 1v91A4 CYS 25 HB2 0.04 -0.01 0.19 -0.04 2.97 3.16 1v91A4 CYS 25 HB3 0.06 -0.00 0.17 -0.04 2.97 3.15 1v91A4 ARG 26 H 0.04 0.17 -0.07 -0.55 8.46 8.04 1v91A4 ARG 26 HA 0.02 0.09 0.47 -0.75 4.34 4.16 1v91A4 ARG 26 HB2 0.02 -0.05 0.11 -0.04 1.90 1.93 1v91A4 ARG 26 HB3 0.02 0.07 0.17 -0.04 1.80 2.02 1v91A4 ARG 26 HG2 0.02 0.04 0.03 -0.04 1.67 1.72 1v91A4 ARG 26 HG3 0.02 -0.03 0.03 -0.04 1.67 1.65 1v91A4 ARG 26 HD2 0.01 0.04 0.05 -0.04 3.22 3.28 1v91A4 ARG 26 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1v91A4 SER 27 H 0.03 0.71 0.12 -0.55 8.46 8.78 1v91A4 SER 27 HA 0.03 0.01 0.35 -0.75 4.49 4.13 1v91A4 SER 27 HB2 0.02 0.02 -0.28 -0.04 3.95 3.67 1v91A4 SER 27 HB3 0.02 0.00 0.15 -0.04 3.93 4.06 1v91A4 MET 28 H 0.05 0.19 -0.00 -0.55 8.47 8.16 1v91A4 MET 28 HA 0.05 0.17 0.53 -0.75 4.52 4.51 1v91A4 MET 28 HB2 0.06 -0.12 -0.41 -0.04 2.15 1.64 1v91A4 MET 28 HB3 0.08 -0.01 -0.08 -0.04 2.03 1.98 1v91A4 MET 28 HG2 0.04 0.32 0.16 -0.04 2.63 3.11 1v91A4 MET 28 HG3 0.04 -0.05 -0.15 -0.04 2.56 2.36 1v91A4 MET 28 HE3 0.03 -0.01 0.05 -0.04 2.10 2.14 1v91A4 PRO 29 HA 0.06 0.13 0.58 -0.51 4.44 4.69 1v91A4 PRO 29 HB2 -0.00 0.04 0.19 -0.04 2.28 2.47 1v91A4 PRO 29 HB3 0.03 0.00 0.09 -0.04 2.02 2.10 1v91A4 PRO 29 HG2 0.06 0.05 0.01 -0.04 2.03 2.11 1v91A4 PRO 29 HG3 0.04 0.02 0.05 -0.04 2.03 2.10 1v91A4 PRO 29 HD2 0.08 0.16 0.06 -0.04 3.68 3.94 1v91A4 PRO 29 HD3 0.05 0.13 0.18 -0.04 3.65 3.98 1v91A4 TYR 30 H 0.14 0.00 -0.79 -0.55 8.29 7.08 1v91A4 TYR 30 HA 0.02 0.29 0.44 -0.75 4.56 4.56 1v91A4 TYR 30 HB2 0.00 -0.09 -0.45 -0.04 3.06 2.49 1v91A4 TYR 30 HB3 0.00 -0.07 0.03 -0.04 2.98 2.91 1v91A4 TYR 30 HD2 -0.02 0.06 -0.09 -0.04 7.15 7.05 1v91A4 TYR 30 HE2 -0.07 -0.10 -0.08 -0.04 6.85 6.56 1v91A4 CYS 31 H 0.21 0.21 0.06 -0.55 8.50 8.44 1v91A4 CYS 31 HA 0.10 -0.08 0.48 -0.75 4.58 4.32 1v91A4 CYS 31 HB2 0.15 0.09 0.04 -0.04 2.97 3.20 1v91A4 CYS 31 HB3 0.10 0.09 0.06 -0.04 2.97 3.18 1v91A4 ARG 32 H 0.06 0.46 0.31 -0.55 8.46 8.73 1v91A4 ARG 32 HA 0.01 0.15 0.95 -0.75 4.34 4.70 1v91A4 ARG 32 HB2 0.00 -0.06 -0.13 -0.04 1.90 1.68 1v91A4 ARG 32 HB3 -0.01 0.09 -0.09 -0.04 1.80 1.76 1v91A4 ARG 32 HG2 0.04 0.03 -0.01 -0.04 1.67 1.69 1v91A4 ARG 32 HG3 0.03 -0.12 -0.04 -0.04 1.67 1.51 1v91A4 ARG 32 HD2 0.00 -0.02 -0.07 -0.04 3.22 3.09 1v91A4 ARG 32 HD3 0.01 0.08 -0.07 -0.04 3.22 3.20 1v91A4 CYS 33 H 0.01 0.42 0.04 -0.55 8.50 8.42 1v91A4 CYS 33 HA 0.07 0.28 1.30 -0.75 4.58 5.47 1v91A4 CYS 33 HB2 0.04 0.07 -0.03 -0.04 2.97 3.01 1v91A4 CYS 33 HB3 0.06 0.02 0.02 -0.04 2.97 3.03 1v91A4 ARG 34 H 0.04 0.65 0.39 -0.55 8.46 8.98 1v91A4 ARG 34 HA -0.20 -0.01 0.78 -0.75 4.34 4.15 1v91A4 ARG 34 HB2 -0.04 -0.02 -0.23 -0.04 1.90 1.57 1v91A4 ARG 34 HB3 -0.08 0.18 -0.01 -0.04 1.80 1.86 1v91A4 ARG 34 HG2 -0.18 -0.10 0.26 -0.04 1.67 1.60 1v91A4 ARG 34 HG3 -0.08 0.00 0.09 -0.04 1.67 1.65 1v91A4 ARG 34 HD2 -0.06 0.07 -0.02 -0.04 3.22 3.17 1v91A4 ARG 34 HD3 -0.12 -0.03 0.03 -0.04 3.22 3.06 1v91A4 ASN 35 H -0.41 0.04 0.13 -0.55 8.53 7.75 1v91A4 ASN 35 HA -0.40 0.01 0.27 -0.75 4.76 3.88 1v91A4 ASN 35 HB2 -0.36 -0.03 0.11 -0.04 2.88 2.55 1v91A4 ASN 35 HB3 -0.13 0.06 -0.11 -0.04 2.79 2.58 1v91A4 ASN 35 HD21 0.15 0.06 -0.02 -0.04 7.03 7.18 1v91A4 ASN 35 HD22 0.16 -0.02 -0.07 -0.04 7.74 7.77 1v91A4 ASN 36 H -0.04 0.10 0.10 -0.55 8.53 8.13 1v91A4 ASN 36 HA 0.12 0.09 0.50 -0.75 4.76 4.72 1v91A4 ASN 36 HB2 0.21 -0.04 0.05 -0.04 2.88 3.05 1v91A4 ASN 36 HB3 -0.29 0.23 0.18 -0.04 2.79 2.88 1v91A4 ASN 36 HD21 0.01 0.03 0.11 -0.04 7.03 7.13 1v91A4 ASN 36 HD22 0.02 -0.05 0.08 -0.04 7.74 7.75 1v91A4 SER 37 H 0.04 0.12 0.00 -0.55 8.46 8.08 1v91A4 SER 37 HA 0.05 0.29 0.68 -0.75 4.49 4.76 1v91A4 SER 37 HB2 0.07 0.03 -0.06 -0.04 3.95 3.95 1v91A4 SER 37 HB3 0.04 -0.01 0.06 -0.04 3.93 3.98