============================================================================= 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 7.249 9.070 3.767 -99.200 -91.000 TRP6 12 1.020 8.826 10.735 3.211 -99.200 -91.000 TYR 16 0.840 -2.115 3.449 10.584 -99.200 -91.000 TYR 21 0.840 -7.450 -5.561 0.945 -99.200 -91.000 TYR 22 0.840 -0.553 -8.020 5.212 -99.200 -91.000 TYR 30 0.840 2.574 8.227 -3.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v91A10 ALA 1 HA 0.00 -0.12 0.22 -0.75 4.34 3.69 1v91A10 ALA 1 HB3 0.00 0.00 -0.00 -0.04 1.41 1.37 1v91A10 CYS 2 H 0.00 0.05 0.09 -0.55 8.50 8.09 1v91A10 CYS 2 HA 0.03 0.29 0.84 -0.75 4.58 4.98 1v91A10 CYS 2 HB2 0.01 0.01 -0.09 -0.04 2.97 2.85 1v91A10 CYS 2 HB3 0.00 0.04 -0.07 -0.04 2.97 2.90 1v91A10 VAL 3 H 0.04 0.38 0.17 -0.55 8.24 8.28 1v91A10 VAL 3 HA 0.04 0.17 0.86 -0.75 4.13 4.44 1v91A10 VAL 3 HB 0.02 0.01 -0.09 -0.04 2.12 2.02 1v91A10 VAL 3 HG13 0.01 0.03 -0.27 -0.04 0.97 0.70 1v91A10 VAL 3 HG23 0.03 0.02 -0.12 -0.04 0.95 0.83 1v91A10 GLY 4 H 0.07 0.32 0.13 -0.55 8.43 8.40 1v91A10 GLY 4 HA2 0.11 0.17 0.25 -0.51 4.01 4.03 1v91A10 GLY 4 HA3 0.32 -0.06 0.31 -0.51 4.01 4.08 1v91A10 ASP 5 H -0.05 0.04 0.02 -0.55 8.40 7.86 1v91A10 ASP 5 HA -0.25 -0.10 0.47 -0.75 4.63 4.00 1v91A10 ASP 5 HB2 0.02 -0.07 -0.15 -0.04 2.71 2.46 1v91A10 ASP 5 HB3 -0.01 0.18 0.26 -0.04 2.70 3.09 1v91A10 GLY 6 H -0.07 0.25 0.35 -0.55 8.43 8.41 1v91A10 GLY 6 HA2 -0.04 -0.05 0.24 -0.51 4.01 3.66 1v91A10 GLY 6 HA3 -0.04 0.10 0.53 -0.51 4.01 4.09 1v91A10 GLN 7 H -0.01 0.06 -0.89 -0.55 8.47 7.08 1v91A10 GLN 7 HA -0.05 0.05 0.43 -0.75 4.36 4.04 1v91A10 GLN 7 HB2 0.00 0.25 0.05 -0.04 2.15 2.42 1v91A10 GLN 7 HB3 0.02 -0.14 -0.10 -0.04 2.02 1.76 1v91A10 GLN 7 HG2 -0.01 -0.05 -0.26 -0.04 2.40 2.05 1v91A10 GLN 7 HG3 -0.05 0.08 -0.14 -0.04 2.39 2.24 1v91A10 GLN 7 HE21 -0.02 0.01 -0.08 -0.04 6.97 6.84 1v91A10 GLN 7 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 1v91A10 ARG 8 H -0.11 0.13 0.16 -0.55 8.46 8.09 1v91A10 ARG 8 HA -0.04 0.06 0.64 -0.75 4.34 4.25 1v91A10 ARG 8 HB2 -0.19 0.22 -0.09 -0.04 1.90 1.80 1v91A10 ARG 8 HB3 -0.20 -0.06 0.11 -0.04 1.80 1.60 1v91A10 ARG 8 HG2 -0.48 -0.13 0.06 -0.04 1.67 1.08 1v91A10 ARG 8 HG3 -1.42 0.13 -0.24 -0.04 1.67 0.11 1v91A10 ARG 8 HD2 -1.00 -0.06 -0.02 -0.04 3.22 2.09 1v91A10 ARG 8 HD3 -0.68 0.03 -0.02 -0.04 3.22 2.51 1v91A10 CYS 9 H 0.05 0.27 -0.03 -0.55 8.50 8.24 1v91A10 CYS 9 HA 0.05 -0.06 0.18 -0.75 4.58 4.00 1v91A10 CYS 9 HB2 0.14 0.06 -0.18 -0.04 2.97 2.94 1v91A10 CYS 9 HB3 0.12 -0.09 -0.18 -0.04 2.97 2.77 1v91A10 ALA 10 H 0.06 0.06 0.09 -0.55 8.40 8.06 1v91A10 ALA 10 HA 0.18 0.09 0.32 -0.75 4.34 4.19 1v91A10 ALA 10 HB3 0.01 -0.02 0.14 -0.04 1.41 1.49 1v91A10 SER 11 H 0.06 0.09 0.12 -0.55 8.46 8.18 1v91A10 SER 11 HA -0.62 0.03 0.38 -0.75 4.49 3.52 1v91A10 SER 11 HB2 -0.62 0.02 0.08 -0.04 3.95 3.39 1v91A10 SER 11 HB3 -0.49 -0.07 -0.19 -0.04 3.93 3.13 1v91A10 TRP 12 H -0.41 -0.15 0.26 -0.55 7.97 7.12 1v91A10 TRP 12 HA -0.01 0.33 1.05 -0.75 4.62 5.23 1v91A10 TRP 12 HB2 -0.01 -0.00 0.05 -0.04 3.23 3.23 1v91A10 TRP 12 HB3 -0.04 0.07 0.08 -0.04 3.23 3.29 1v91A10 TRP 12 HD1 -0.00 0.02 -0.03 -0.04 7.22 7.17 1v91A10 TRP 12 HE1 -0.01 0.01 -0.04 -0.04 10.20 10.12 1v91A10 TRP 12 HE3 -0.05 0.06 -0.02 -0.04 7.59 7.53 1v91A10 TRP 12 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 1v91A10 TRP 12 HZ3 -0.04 -0.01 -0.01 -0.04 7.13 7.03 1v91A10 TRP 12 HH2 -0.02 -0.01 -0.01 -0.04 7.19 7.10 1v91A10 SER 13 H 0.37 -0.13 0.05 -0.55 8.46 8.20 1v91A10 SER 13 HA 0.17 0.02 0.27 -0.75 4.49 4.20 1v91A10 SER 13 HB2 0.14 -0.01 0.13 -0.04 3.95 4.18 1v91A10 SER 13 HB3 0.16 0.23 0.26 -0.04 3.93 4.53 1v91A10 GLY 14 H 0.09 0.16 0.01 -0.55 8.43 8.14 1v91A10 GLY 14 HA2 0.04 0.16 0.79 -0.51 4.01 4.49 1v91A10 GLY 14 HA3 -0.00 -0.06 0.36 -0.51 4.01 3.80 1v91A10 PRO 15 HA -0.34 0.05 0.38 -0.51 4.44 4.02 1v91A10 PRO 15 HB2 -0.03 0.03 -0.08 -0.04 2.28 2.17 1v91A10 PRO 15 HB3 -0.07 0.10 0.11 -0.04 2.02 2.11 1v91A10 PRO 15 HG2 -0.02 0.03 0.06 -0.04 2.03 2.06 1v91A10 PRO 15 HG3 -0.06 0.07 0.09 -0.04 2.03 2.09 1v91A10 PRO 15 HD2 -0.00 -0.13 0.23 -0.04 3.68 3.74 1v91A10 PRO 15 HD3 -0.04 0.10 0.21 -0.04 3.65 3.88 1v91A10 TYR 16 H -0.19 0.10 0.17 -0.55 8.29 7.82 1v91A10 TYR 16 HA 0.06 0.16 0.75 -0.75 4.56 4.78 1v91A10 TYR 16 HB2 0.03 -0.00 0.05 -0.04 3.06 3.09 1v91A10 TYR 16 HB3 0.04 0.03 0.10 -0.04 2.98 3.11 1v91A10 TYR 16 HD2 0.04 0.02 -0.02 -0.04 7.15 7.14 1v91A10 TYR 16 HE2 0.03 -0.00 -0.01 -0.04 6.85 6.83 1v91A10 CYS 17 H 0.20 0.09 0.12 -0.55 8.50 8.37 1v91A10 CYS 17 HA 0.10 0.35 0.62 -0.75 4.58 4.90 1v91A10 CYS 17 HB2 0.17 -0.05 -0.04 -0.04 2.97 3.00 1v91A10 CYS 17 HB3 0.14 0.16 -0.25 -0.04 2.97 2.97 1v91A10 CYS 18 H 0.02 0.18 0.01 -0.55 8.50 8.16 1v91A10 CYS 18 HA -0.07 0.10 0.26 -0.75 4.58 4.11 1v91A10 CYS 18 HB2 -0.64 -0.07 -0.13 -0.04 2.97 2.09 1v91A10 CYS 18 HB3 -0.32 -0.05 0.05 -0.04 2.97 2.61 1v91A10 ASP 19 H -0.19 0.12 0.07 -0.55 8.40 7.86 1v91A10 ASP 19 HA -0.08 0.18 0.63 -0.75 4.63 4.61 1v91A10 ASP 19 HB2 -0.07 0.02 0.11 -0.04 2.71 2.74 1v91A10 ASP 19 HB3 -0.11 -0.02 0.22 -0.04 2.70 2.76 1v91A10 GLY 20 H -0.10 0.43 0.14 -0.55 8.43 8.35 1v91A10 GLY 20 HA2 -0.09 0.02 0.33 -0.51 4.01 3.75 1v91A10 GLY 20 HA3 -0.12 0.16 0.80 -0.51 4.01 4.35 1v91A10 TYR 21 H -0.25 0.13 -0.31 -0.55 8.29 7.31 1v91A10 TYR 21 HA -0.35 0.06 0.62 -0.75 4.56 4.14 1v91A10 TYR 21 HB2 -0.04 0.00 -0.14 -0.04 3.06 2.84 1v91A10 TYR 21 HB3 -0.07 0.07 -0.32 -0.04 2.98 2.62 1v91A10 TYR 21 HD2 -0.08 -0.03 -0.41 -0.04 7.15 6.58 1v91A10 TYR 21 HE2 -0.04 0.07 -0.13 -0.04 6.85 6.70 1v91A10 TYR 22 H 0.05 0.83 0.29 -0.55 8.29 8.91 1v91A10 TYR 22 HA 0.09 0.17 0.81 -0.75 4.56 4.87 1v91A10 TYR 22 HB2 0.05 0.08 0.00 -0.04 3.06 3.15 1v91A10 TYR 22 HB3 0.05 -0.06 0.13 -0.04 2.98 3.06 1v91A10 TYR 22 HD2 0.05 0.11 0.03 -0.04 7.15 7.30 1v91A10 TYR 22 HE2 0.03 -0.04 -0.05 -0.04 6.85 6.75 1v91A10 CYS 23 H 0.21 0.20 0.15 -0.55 8.50 8.51 1v91A10 CYS 23 HA 0.12 0.29 1.14 -0.75 4.58 5.37 1v91A10 CYS 23 HB2 0.14 -0.05 -0.12 -0.04 2.97 2.90 1v91A10 CYS 23 HB3 0.12 -0.00 0.11 -0.04 2.97 3.16 1v91A10 SER 24 H 0.08 0.70 0.35 -0.55 8.46 9.05 1v91A10 SER 24 HA 0.06 0.13 0.85 -0.75 4.49 4.78 1v91A10 SER 24 HB2 0.06 0.04 0.10 -0.04 3.95 4.12 1v91A10 SER 24 HB3 0.05 -0.08 0.05 -0.04 3.93 3.90 1v91A10 CYS 25 H 0.05 0.16 0.12 -0.55 8.50 8.28 1v91A10 CYS 25 HA 0.08 0.18 0.93 -0.75 4.58 5.02 1v91A10 CYS 25 HB2 0.05 -0.06 0.19 -0.04 2.97 3.11 1v91A10 CYS 25 HB3 0.06 0.10 0.25 -0.04 2.97 3.34 1v91A10 ARG 26 H 0.05 0.06 -0.31 -0.55 8.46 7.70 1v91A10 ARG 26 HA 0.03 0.06 0.32 -0.75 4.34 3.99 1v91A10 ARG 26 HB2 0.03 -0.01 0.04 -0.04 1.90 1.91 1v91A10 ARG 26 HB3 0.03 0.09 -0.04 -0.04 1.80 1.84 1v91A10 ARG 26 HG2 0.02 -0.05 0.12 -0.04 1.67 1.73 1v91A10 ARG 26 HG3 0.02 0.01 0.04 -0.04 1.67 1.70 1v91A10 ARG 26 HD2 0.02 0.04 0.02 -0.04 3.22 3.26 1v91A10 ARG 26 HD3 0.02 0.01 0.03 -0.04 3.22 3.23 1v91A10 SER 27 H 0.03 0.06 0.07 -0.55 8.46 8.08 1v91A10 SER 27 HA 0.03 0.08 0.40 -0.75 4.49 4.25 1v91A10 SER 27 HB2 0.02 -0.04 0.17 -0.04 3.95 4.06 1v91A10 SER 27 HB3 0.02 0.00 0.23 -0.04 3.93 4.14 1v91A10 MET 28 H 0.04 0.56 0.34 -0.55 8.47 8.87 1v91A10 MET 28 HA 0.05 0.01 0.35 -0.75 4.52 4.18 1v91A10 MET 28 HB2 0.06 -0.10 -0.64 -0.04 2.15 1.42 1v91A10 MET 28 HB3 0.08 -0.01 -0.21 -0.04 2.03 1.85 1v91A10 MET 28 HG2 0.04 0.09 0.30 -0.04 2.63 3.02 1v91A10 MET 28 HG3 0.04 -0.07 -0.04 -0.04 2.56 2.46 1v91A10 MET 28 HE3 0.04 -0.01 0.05 -0.04 2.10 2.13 1v91A10 PRO 29 HA 0.08 0.09 0.49 -0.51 4.44 4.59 1v91A10 PRO 29 HB2 -0.05 0.07 -0.00 -0.04 2.28 2.25 1v91A10 PRO 29 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 1v91A10 PRO 29 HG2 0.04 0.03 0.10 -0.04 2.03 2.16 1v91A10 PRO 29 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 1v91A10 PRO 29 HD2 0.06 0.12 0.20 -0.04 3.68 4.03 1v91A10 PRO 29 HD3 0.04 0.11 0.14 -0.04 3.65 3.90 1v91A10 TYR 30 H 0.15 0.04 -0.13 -0.55 8.29 7.80 1v91A10 TYR 30 HA 0.04 0.39 0.79 -0.75 4.56 5.02 1v91A10 TYR 30 HB2 0.01 -0.13 0.10 -0.04 3.06 3.00 1v91A10 TYR 30 HB3 0.01 -0.02 0.06 -0.04 2.98 2.98 1v91A10 TYR 30 HD2 -0.01 0.09 -0.08 -0.04 7.15 7.10 1v91A10 TYR 30 HE2 -0.05 -0.14 -0.07 -0.04 6.85 6.54 1v91A10 CYS 31 H 0.22 0.30 0.03 -0.55 8.50 8.51 1v91A10 CYS 31 HA 0.11 0.01 0.40 -0.75 4.58 4.35 1v91A10 CYS 31 HB2 0.15 -0.08 -0.08 -0.04 2.97 2.92 1v91A10 CYS 31 HB3 0.11 0.05 -0.21 -0.04 2.97 2.88 1v91A10 ARG 32 H 0.07 0.56 0.34 -0.55 8.46 8.88 1v91A10 ARG 32 HA 0.02 0.15 0.82 -0.75 4.34 4.58 1v91A10 ARG 32 HB2 0.02 -0.09 -0.14 -0.04 1.90 1.65 1v91A10 ARG 32 HB3 0.01 0.07 -0.07 -0.04 1.80 1.77 1v91A10 ARG 32 HG2 0.05 0.13 -0.04 -0.04 1.67 1.76 1v91A10 ARG 32 HG3 0.04 -0.07 0.06 -0.04 1.67 1.66 1v91A10 ARG 32 HD2 0.01 -0.06 -0.05 -0.04 3.22 3.08 1v91A10 ARG 32 HD3 0.01 0.05 -0.06 -0.04 3.22 3.19 1v91A10 CYS 33 H 0.02 0.47 -0.15 -0.55 8.50 8.28 1v91A10 CYS 33 HA 0.08 0.35 1.28 -0.75 4.58 5.53 1v91A10 CYS 33 HB2 0.06 0.18 -0.01 -0.04 2.97 3.16 1v91A10 CYS 33 HB3 0.08 -0.26 -0.00 -0.04 2.97 2.74 1v91A10 ARG 34 H 0.05 0.72 0.39 -0.55 8.46 9.06 1v91A10 ARG 34 HA -0.19 -0.21 0.77 -0.75 4.34 3.95 1v91A10 ARG 34 HB2 -0.05 0.03 -0.32 -0.04 1.90 1.52 1v91A10 ARG 34 HB3 -0.08 0.21 -0.03 -0.04 1.80 1.87 1v91A10 ARG 34 HG2 -0.18 -0.00 0.12 -0.04 1.67 1.57 1v91A10 ARG 34 HG3 -0.17 -0.20 0.25 -0.04 1.67 1.51 1v91A10 ARG 34 HD2 -0.06 0.03 -0.04 -0.04 3.22 3.11 1v91A10 ARG 34 HD3 -0.05 0.06 -0.05 -0.04 3.22 3.13 1v91A10 ASN 35 H -0.45 0.06 0.16 -0.55 8.53 7.76 1v91A10 ASN 35 HA -0.31 0.02 0.28 -0.75 4.76 3.99 1v91A10 ASN 35 HB2 -0.39 -0.03 0.12 -0.04 2.88 2.54 1v91A10 ASN 35 HB3 -0.16 0.07 -0.09 -0.04 2.79 2.57 1v91A10 ASN 35 HD21 0.10 0.06 0.01 -0.04 7.03 7.16 1v91A10 ASN 35 HD22 0.09 -0.05 -0.04 -0.04 7.74 7.70 1v91A10 ASN 36 H -0.11 0.15 0.16 -0.55 8.53 8.18 1v91A10 ASN 36 HA -0.17 0.09 0.52 -0.75 4.76 4.45 1v91A10 ASN 36 HB2 0.09 -0.02 0.05 -0.04 2.88 2.97 1v91A10 ASN 36 HB3 -0.60 0.13 0.14 -0.04 2.79 2.42 1v91A10 ASN 36 HD21 -0.16 0.12 0.19 -0.04 7.03 7.14 1v91A10 ASN 36 HD22 -0.02 -0.08 0.12 -0.04 7.74 7.71 1v91A10 SER 37 H -0.00 0.11 0.01 -0.55 8.46 8.03 1v91A10 SER 37 HA 0.04 0.27 0.59 -0.75 4.49 4.63 1v91A10 SER 37 HB2 0.04 -0.01 0.03 -0.04 3.95 3.97 1v91A10 SER 37 HB3 0.02 0.01 0.06 -0.04 3.93 3.97