============================================================================= 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 6.823 9.657 3.576 -99.200 -91.000 TRP6 12 1.020 7.938 11.372 2.402 -99.200 -91.000 TYR 16 0.840 -2.090 3.059 11.105 -99.200 -91.000 TYR 21 0.840 -7.530 -5.636 1.002 -99.200 -91.000 TYR 22 0.840 -0.575 -8.069 5.299 -99.200 -91.000 TYR 30 0.840 2.798 7.890 -3.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v91A19 ALA 1 HA 0.00 -0.09 0.20 -0.75 4.34 3.70 1v91A19 ALA 1 HB3 0.00 -0.01 0.00 -0.04 1.41 1.36 1v91A19 CYS 2 H 0.00 0.15 0.12 -0.55 8.50 8.23 1v91A19 CYS 2 HA 0.02 0.24 0.75 -0.75 4.58 4.83 1v91A19 CYS 2 HB2 0.01 0.00 -0.06 -0.04 2.97 2.89 1v91A19 CYS 2 HB3 0.01 0.10 -0.23 -0.04 2.97 2.80 1v91A19 VAL 3 H 0.04 0.28 0.16 -0.55 8.24 8.17 1v91A19 VAL 3 HA 0.03 0.22 0.90 -0.75 4.13 4.53 1v91A19 VAL 3 HB 0.01 0.00 -0.02 -0.04 2.12 2.07 1v91A19 VAL 3 HG13 -0.00 0.01 -0.22 -0.04 0.97 0.72 1v91A19 VAL 3 HG23 0.02 0.00 -0.13 -0.04 0.95 0.80 1v91A19 GLY 4 H 0.05 0.31 0.14 -0.55 8.43 8.38 1v91A19 GLY 4 HA2 0.09 0.12 0.13 -0.51 4.01 3.84 1v91A19 GLY 4 HA3 0.30 0.03 0.45 -0.51 4.01 4.28 1v91A19 ASP 5 H -0.13 0.05 0.03 -0.55 8.40 7.81 1v91A19 ASP 5 HA -0.28 -0.10 0.45 -0.75 4.63 3.94 1v91A19 ASP 5 HB2 -0.01 -0.05 -0.15 -0.04 2.71 2.46 1v91A19 ASP 5 HB3 -0.02 0.17 0.24 -0.04 2.70 3.04 1v91A19 GLY 6 H -0.09 0.10 0.44 -0.55 8.43 8.33 1v91A19 GLY 6 HA2 -0.05 -0.06 0.29 -0.51 4.01 3.68 1v91A19 GLY 6 HA3 -0.05 0.08 0.54 -0.51 4.01 4.06 1v91A19 GLN 7 H -0.03 0.02 -0.85 -0.55 8.47 7.07 1v91A19 GLN 7 HA -0.06 0.04 0.46 -0.75 4.36 4.05 1v91A19 GLN 7 HB2 -0.01 0.21 0.12 -0.04 2.15 2.43 1v91A19 GLN 7 HB3 -0.00 -0.19 0.01 -0.04 2.02 1.80 1v91A19 GLN 7 HG2 -0.03 -0.02 -0.23 -0.04 2.40 2.08 1v91A19 GLN 7 HG3 -0.07 0.03 -0.02 -0.04 2.39 2.28 1v91A19 GLN 7 HE21 -0.05 0.02 0.01 -0.04 6.97 6.91 1v91A19 GLN 7 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.62 1v91A19 ARG 8 H -0.13 0.10 0.15 -0.55 8.46 8.03 1v91A19 ARG 8 HA -0.15 0.02 0.58 -0.75 4.34 4.05 1v91A19 ARG 8 HB2 -0.37 -0.11 0.13 -0.04 1.90 1.51 1v91A19 ARG 8 HB3 -0.86 0.15 -0.09 -0.04 1.80 0.95 1v91A19 ARG 8 HG2 -0.34 -0.04 -0.05 -0.04 1.67 1.20 1v91A19 ARG 8 HG3 -0.18 0.08 -0.11 -0.04 1.67 1.42 1v91A19 ARG 8 HD2 -0.14 -0.07 0.10 -0.04 3.22 3.06 1v91A19 ARG 8 HD3 -0.10 -0.04 0.00 -0.04 3.22 3.04 1v91A19 CYS 9 H -0.06 0.39 0.05 -0.55 8.50 8.33 1v91A19 CYS 9 HA -0.02 -0.07 0.17 -0.75 4.58 3.91 1v91A19 CYS 9 HB2 0.06 0.05 -0.24 -0.04 2.97 2.81 1v91A19 CYS 9 HB3 0.07 0.02 -0.27 -0.04 2.97 2.75 1v91A19 ALA 10 H -0.01 0.06 0.04 -0.55 8.40 7.95 1v91A19 ALA 10 HA 0.02 0.07 0.33 -0.75 4.34 4.01 1v91A19 ALA 10 HB3 -0.04 -0.02 0.10 -0.04 1.41 1.41 1v91A19 SER 11 H 0.02 0.10 0.13 -0.55 8.46 8.16 1v91A19 SER 11 HA -0.52 0.03 0.40 -0.75 4.49 3.65 1v91A19 SER 11 HB2 -0.74 0.03 0.09 -0.04 3.95 3.28 1v91A19 SER 11 HB3 -0.54 -0.08 -0.19 -0.04 3.93 3.08 1v91A19 TRP 12 H -0.48 -0.15 0.28 -0.55 7.97 7.07 1v91A19 TRP 12 HA 0.07 0.20 1.00 -0.75 4.62 5.14 1v91A19 TRP 12 HB2 0.01 0.02 -0.02 -0.04 3.23 3.19 1v91A19 TRP 12 HB3 -0.01 0.10 0.08 -0.04 3.23 3.35 1v91A19 TRP 12 HD1 0.00 -0.01 -0.01 -0.04 7.22 7.16 1v91A19 TRP 12 HE1 -0.01 0.01 -0.03 -0.04 10.20 10.13 1v91A19 TRP 12 HE3 -0.06 0.11 -0.05 -0.04 7.59 7.55 1v91A19 TRP 12 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 1v91A19 TRP 12 HZ3 -0.06 0.00 -0.02 -0.04 7.13 7.01 1v91A19 TRP 12 HH2 -0.03 -0.01 -0.01 -0.04 7.19 7.09 1v91A19 SER 13 H 0.37 -0.12 0.06 -0.55 8.46 8.22 1v91A19 SER 13 HA 0.13 0.08 0.33 -0.75 4.49 4.27 1v91A19 SER 13 HB2 0.11 -0.00 0.13 -0.04 3.95 4.15 1v91A19 SER 13 HB3 0.15 0.23 0.14 -0.04 3.93 4.41 1v91A19 GLY 14 H 0.04 0.18 0.04 -0.55 8.43 8.14 1v91A19 GLY 14 HA2 0.02 0.16 0.83 -0.51 4.01 4.51 1v91A19 GLY 14 HA3 -0.02 -0.05 0.35 -0.51 4.01 3.78 1v91A19 PRO 15 HA -0.38 0.09 0.46 -0.51 4.44 4.10 1v91A19 PRO 15 HB2 -0.06 0.16 0.04 -0.04 2.28 2.39 1v91A19 PRO 15 HB3 -0.09 0.03 0.11 -0.04 2.02 2.03 1v91A19 PRO 15 HG2 -0.04 -0.01 -0.01 -0.04 2.03 1.94 1v91A19 PRO 15 HG3 -0.04 0.05 0.06 -0.04 2.03 2.05 1v91A19 PRO 15 HD2 -0.04 -0.07 0.22 -0.04 3.68 3.76 1v91A19 PRO 15 HD3 -0.06 0.12 0.17 -0.04 3.65 3.83 1v91A19 TYR 16 H -0.17 0.10 0.16 -0.55 8.29 7.83 1v91A19 TYR 16 HA 0.05 0.16 0.74 -0.75 4.56 4.76 1v91A19 TYR 16 HB2 0.02 0.03 0.03 -0.04 3.06 3.10 1v91A19 TYR 16 HB3 0.04 0.01 0.12 -0.04 2.98 3.11 1v91A19 TYR 16 HD2 0.03 0.01 0.00 -0.04 7.15 7.15 1v91A19 TYR 16 HE2 0.03 -0.01 -0.00 -0.04 6.85 6.83 1v91A19 CYS 17 H 0.19 0.10 0.11 -0.55 8.50 8.36 1v91A19 CYS 17 HA 0.09 0.12 0.64 -0.75 4.58 4.68 1v91A19 CYS 17 HB2 0.15 -0.05 -0.07 -0.04 2.97 2.96 1v91A19 CYS 17 HB3 0.13 0.11 -0.22 -0.04 2.97 2.95 1v91A19 CYS 18 H 0.04 0.43 0.16 -0.55 8.50 8.58 1v91A19 CYS 18 HA -0.06 0.09 0.27 -0.75 4.58 4.12 1v91A19 CYS 18 HB2 -0.44 -0.08 -0.10 -0.04 2.97 2.31 1v91A19 CYS 18 HB3 -0.30 -0.06 0.07 -0.04 2.97 2.64 1v91A19 ASP 19 H -0.21 0.12 0.10 -0.55 8.40 7.87 1v91A19 ASP 19 HA -0.09 0.17 0.69 -0.75 4.63 4.65 1v91A19 ASP 19 HB2 -0.09 0.01 0.13 -0.04 2.71 2.71 1v91A19 ASP 19 HB3 -0.12 -0.01 0.13 -0.04 2.70 2.66 1v91A19 GLY 20 H -0.10 0.32 0.15 -0.55 8.43 8.26 1v91A19 GLY 20 HA2 -0.10 0.01 0.36 -0.51 4.01 3.78 1v91A19 GLY 20 HA3 -0.13 0.18 0.86 -0.51 4.01 4.41 1v91A19 TYR 21 H -0.25 0.14 -0.51 -0.55 8.29 7.13 1v91A19 TYR 21 HA -0.33 0.03 0.63 -0.75 4.56 4.13 1v91A19 TYR 21 HB2 -0.05 0.05 -0.16 -0.04 3.06 2.86 1v91A19 TYR 21 HB3 -0.07 0.04 -0.32 -0.04 2.98 2.59 1v91A19 TYR 21 HD2 -0.09 -0.02 -0.39 -0.04 7.15 6.61 1v91A19 TYR 21 HE2 -0.04 0.06 -0.11 -0.04 6.85 6.71 1v91A19 TYR 22 H 0.06 0.80 0.26 -0.55 8.29 8.85 1v91A19 TYR 22 HA 0.08 0.18 0.81 -0.75 4.56 4.88 1v91A19 TYR 22 HB2 0.05 0.08 -0.01 -0.04 3.06 3.14 1v91A19 TYR 22 HB3 0.05 -0.05 0.13 -0.04 2.98 3.07 1v91A19 TYR 22 HD2 0.05 0.10 0.04 -0.04 7.15 7.30 1v91A19 TYR 22 HE2 0.03 -0.04 -0.05 -0.04 6.85 6.75 1v91A19 CYS 23 H 0.20 0.20 0.17 -0.55 8.50 8.52 1v91A19 CYS 23 HA 0.10 0.22 1.28 -0.75 4.58 5.43 1v91A19 CYS 23 HB2 0.11 -0.09 -0.07 -0.04 2.97 2.88 1v91A19 CYS 23 HB3 0.11 -0.03 0.15 -0.04 2.97 3.15 1v91A19 SER 24 H 0.07 0.45 0.23 -0.55 8.46 8.66 1v91A19 SER 24 HA 0.06 0.18 0.86 -0.75 4.49 4.84 1v91A19 SER 24 HB2 0.05 0.00 0.03 -0.04 3.95 3.99 1v91A19 SER 24 HB3 0.04 -0.12 0.07 -0.04 3.93 3.88 1v91A19 CYS 25 H 0.05 0.11 0.08 -0.55 8.50 8.19 1v91A19 CYS 25 HA 0.07 0.14 0.72 -0.75 4.58 4.76 1v91A19 CYS 25 HB2 0.05 -0.06 0.13 -0.04 2.97 3.05 1v91A19 CYS 25 HB3 0.08 0.11 0.17 -0.04 2.97 3.29 1v91A19 ARG 26 H 0.04 0.02 -0.02 -0.55 8.46 7.95 1v91A19 ARG 26 HA 0.03 0.07 0.36 -0.75 4.34 4.04 1v91A19 ARG 26 HB2 0.03 -0.03 0.10 -0.04 1.90 1.95 1v91A19 ARG 26 HB3 0.03 0.09 0.01 -0.04 1.80 1.89 1v91A19 ARG 26 HG2 0.02 -0.06 0.14 -0.04 1.67 1.72 1v91A19 ARG 26 HG3 0.02 0.01 0.06 -0.04 1.67 1.72 1v91A19 ARG 26 HD2 0.02 0.04 0.03 -0.04 3.22 3.26 1v91A19 ARG 26 HD3 0.01 0.01 0.03 -0.04 3.22 3.24 1v91A19 SER 27 H 0.02 0.06 0.09 -0.55 8.46 8.09 1v91A19 SER 27 HA 0.03 0.07 0.39 -0.75 4.49 4.23 1v91A19 SER 27 HB2 0.02 -0.04 0.21 -0.04 3.95 4.09 1v91A19 SER 27 HB3 0.02 0.02 0.14 -0.04 3.93 4.07 1v91A19 MET 28 H 0.05 0.48 0.30 -0.55 8.47 8.74 1v91A19 MET 28 HA 0.05 0.01 0.42 -0.75 4.52 4.25 1v91A19 MET 28 HB2 0.05 -0.11 -0.61 -0.04 2.15 1.45 1v91A19 MET 28 HB3 0.09 0.08 -0.09 -0.04 2.03 2.06 1v91A19 MET 28 HG2 0.04 0.19 0.29 -0.04 2.63 3.10 1v91A19 MET 28 HG3 0.04 -0.07 -0.03 -0.04 2.56 2.46 1v91A19 MET 28 HE3 0.04 -0.01 0.05 -0.04 2.10 2.14 1v91A19 PRO 29 HA 0.07 0.05 0.38 -0.51 4.44 4.43 1v91A19 PRO 29 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 1v91A19 PRO 29 HB3 0.04 0.01 0.11 -0.04 2.02 2.14 1v91A19 PRO 29 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 1v91A19 PRO 29 HG3 0.03 0.02 0.08 -0.04 2.03 2.12 1v91A19 PRO 29 HD2 0.06 0.10 0.18 -0.04 3.68 3.98 1v91A19 PRO 29 HD3 0.04 0.10 0.15 -0.04 3.65 3.91 1v91A19 TYR 30 H 0.16 -0.01 -0.42 -0.55 8.29 7.47 1v91A19 TYR 30 HA 0.05 0.29 0.90 -0.75 4.56 5.04 1v91A19 TYR 30 HB2 0.01 -0.12 0.02 -0.04 3.06 2.93 1v91A19 TYR 30 HB3 0.01 -0.02 -0.08 -0.04 2.98 2.85 1v91A19 TYR 30 HD2 -0.01 -0.05 0.03 -0.04 7.15 7.07 1v91A19 TYR 30 HE2 -0.08 -0.08 -0.11 -0.04 6.85 6.54 1v91A19 CYS 31 H 0.35 0.25 0.15 -0.55 8.50 8.70 1v91A19 CYS 31 HA 0.11 0.03 0.64 -0.75 4.58 4.61 1v91A19 CYS 31 HB2 0.17 0.02 0.08 -0.04 2.97 3.20 1v91A19 CYS 31 HB3 0.10 0.03 0.04 -0.04 2.97 3.11 1v91A19 ARG 32 H 0.05 0.52 0.28 -0.55 8.46 8.77 1v91A19 ARG 32 HA -0.03 0.12 0.89 -0.75 4.34 4.57 1v91A19 ARG 32 HB2 0.01 -0.11 -0.12 -0.04 1.90 1.64 1v91A19 ARG 32 HB3 -0.02 0.06 -0.06 -0.04 1.80 1.74 1v91A19 ARG 32 HG2 0.03 0.16 -0.18 -0.04 1.67 1.65 1v91A19 ARG 32 HG3 0.03 -0.15 -0.09 -0.04 1.67 1.42 1v91A19 ARG 32 HD2 -0.00 -0.02 -0.08 -0.04 3.22 3.07 1v91A19 ARG 32 HD3 0.01 0.06 -0.11 -0.04 3.22 3.14 1v91A19 CYS 33 H -0.02 0.41 -0.03 -0.55 8.50 8.31 1v91A19 CYS 33 HA 0.06 0.26 1.15 -0.75 4.58 5.29 1v91A19 CYS 33 HB2 0.02 0.08 -0.18 -0.04 2.97 2.85 1v91A19 CYS 33 HB3 0.05 -0.25 -0.10 -0.04 2.97 2.63 1v91A19 ARG 34 H 0.04 0.75 0.36 -0.55 8.46 9.06 1v91A19 ARG 34 HA -0.18 -0.26 0.68 -0.75 4.34 3.82 1v91A19 ARG 34 HB2 -0.06 0.08 -0.31 -0.04 1.90 1.58 1v91A19 ARG 34 HB3 -0.07 0.21 -0.05 -0.04 1.80 1.85 1v91A19 ARG 34 HG2 -0.17 0.04 0.10 -0.04 1.67 1.60 1v91A19 ARG 34 HG3 -0.19 -0.20 0.25 -0.04 1.67 1.49 1v91A19 ARG 34 HD2 -0.06 0.03 -0.00 -0.04 3.22 3.14 1v91A19 ARG 34 HD3 -0.07 0.06 -0.03 -0.04 3.22 3.13 1v91A19 ASN 35 H -0.43 0.05 0.17 -0.55 8.53 7.77 1v91A19 ASN 35 HA -0.35 0.03 0.30 -0.75 4.76 4.00 1v91A19 ASN 35 HB2 -0.41 -0.02 0.12 -0.04 2.88 2.54 1v91A19 ASN 35 HB3 -0.17 0.04 -0.09 -0.04 2.79 2.53 1v91A19 ASN 35 HD21 0.10 0.07 0.02 -0.04 7.03 7.17 1v91A19 ASN 35 HD22 0.03 -0.03 -0.02 -0.04 7.74 7.67 1v91A19 ASN 36 H -0.11 0.17 0.17 -0.55 8.53 8.21 1v91A19 ASN 36 HA -0.16 0.09 0.52 -0.75 4.76 4.45 1v91A19 ASN 36 HB2 0.06 -0.01 0.05 -0.04 2.88 2.94 1v91A19 ASN 36 HB3 -0.71 0.12 0.13 -0.04 2.79 2.29 1v91A19 ASN 36 HD21 -0.16 0.03 0.17 -0.04 7.03 7.03 1v91A19 ASN 36 HD22 -0.03 -0.09 0.13 -0.04 7.74 7.71 1v91A19 SER 37 H -0.01 0.14 0.02 -0.55 8.46 8.06 1v91A19 SER 37 HA 0.03 0.29 0.69 -0.75 4.49 4.75 1v91A19 SER 37 HB2 0.05 0.00 -0.04 -0.04 3.95 3.92 1v91A19 SER 37 HB3 0.02 0.00 0.06 -0.04 3.93 3.97