============================================================================= 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 7.278 9.399 3.926 -99.200 -91.000 TRP6 12 1.020 8.751 11.049 3.104 -99.200 -91.000 TYR 16 0.840 -2.164 3.210 10.489 -99.200 -91.000 TYR 21 0.840 -7.407 -5.469 1.302 -99.200 -91.000 TYR 22 0.840 -0.501 -8.234 4.931 -99.200 -91.000 TYR 30 0.840 3.141 8.088 -3.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v91A5 ALA 1 HA 0.01 -0.11 0.20 -0.75 4.34 3.68 1v91A5 ALA 1 HB3 0.01 -0.00 -0.01 -0.04 1.41 1.37 1v91A5 CYS 2 H 0.01 0.06 0.06 -0.55 8.50 8.08 1v91A5 CYS 2 HA 0.04 0.27 0.77 -0.75 4.58 4.91 1v91A5 CYS 2 HB2 0.00 -0.09 -0.14 -0.04 2.97 2.70 1v91A5 CYS 2 HB3 -0.01 0.05 -0.20 -0.04 2.97 2.78 1v91A5 VAL 3 H 0.06 0.20 0.16 -0.55 8.24 8.10 1v91A5 VAL 3 HA 0.03 0.08 0.60 -0.75 4.13 4.10 1v91A5 VAL 3 HB 0.03 -0.03 -0.01 -0.04 2.12 2.08 1v91A5 VAL 3 HG13 0.02 0.04 -0.07 -0.04 0.97 0.92 1v91A5 VAL 3 HG23 0.08 -0.01 0.01 -0.04 0.95 0.99 1v91A5 GLY 4 H 0.04 0.09 0.10 -0.55 8.43 8.11 1v91A5 GLY 4 HA2 0.13 0.08 0.38 -0.51 4.01 4.09 1v91A5 GLY 4 HA3 0.04 0.03 0.37 -0.51 4.01 3.94 1v91A5 ASP 5 H -0.01 0.11 0.15 -0.55 8.40 8.10 1v91A5 ASP 5 HA -0.18 0.12 0.72 -0.75 4.63 4.54 1v91A5 ASP 5 HB2 -0.15 -0.01 0.15 -0.04 2.71 2.66 1v91A5 ASP 5 HB3 -0.10 0.05 0.06 -0.04 2.70 2.67 1v91A5 GLY 6 H -0.09 0.29 0.51 -0.55 8.43 8.60 1v91A5 GLY 6 HA2 -0.04 -0.03 0.27 -0.51 4.01 3.70 1v91A5 GLY 6 HA3 -0.04 0.04 0.46 -0.51 4.01 3.95 1v91A5 GLN 7 H -0.02 0.21 -0.59 -0.55 8.47 7.52 1v91A5 GLN 7 HA -0.05 0.03 0.41 -0.75 4.36 4.00 1v91A5 GLN 7 HB2 -0.00 -0.08 -0.19 -0.04 2.15 1.84 1v91A5 GLN 7 HB3 0.01 0.03 -0.06 -0.04 2.02 1.96 1v91A5 GLN 7 HG2 -0.02 0.04 -0.19 -0.04 2.40 2.19 1v91A5 GLN 7 HG3 -0.05 0.05 -0.05 -0.04 2.39 2.30 1v91A5 GLN 7 HE21 -0.03 0.07 -0.03 -0.04 6.97 6.93 1v91A5 GLN 7 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1v91A5 ARG 8 H -0.11 0.11 0.17 -0.55 8.46 8.07 1v91A5 ARG 8 HA -0.05 0.07 0.62 -0.75 4.34 4.22 1v91A5 ARG 8 HB2 -0.22 0.14 -0.07 -0.04 1.90 1.71 1v91A5 ARG 8 HB3 -0.23 -0.08 0.12 -0.04 1.80 1.57 1v91A5 ARG 8 HG2 -0.50 -0.15 -0.00 -0.04 1.67 0.97 1v91A5 ARG 8 HG3 -1.04 0.25 -0.35 -0.04 1.67 0.49 1v91A5 ARG 8 HD2 -1.71 -0.06 -0.04 -0.04 3.22 1.37 1v91A5 ARG 8 HD3 -1.13 0.06 -0.06 -0.04 3.22 2.05 1v91A5 CYS 9 H 0.04 0.47 0.15 -0.55 8.50 8.61 1v91A5 CYS 9 HA 0.03 -0.05 0.25 -0.75 4.58 4.05 1v91A5 CYS 9 HB2 0.12 0.06 -0.11 -0.04 2.97 2.99 1v91A5 CYS 9 HB3 0.08 -0.09 -0.15 -0.04 2.97 2.78 1v91A5 ALA 10 H 0.03 0.06 0.12 -0.55 8.40 8.06 1v91A5 ALA 10 HA 0.11 0.09 0.34 -0.75 4.34 4.13 1v91A5 ALA 10 HB3 -0.02 -0.02 0.14 -0.04 1.41 1.47 1v91A5 SER 11 H 0.05 0.10 0.13 -0.55 8.46 8.19 1v91A5 SER 11 HA -0.59 0.06 0.40 -0.75 4.49 3.60 1v91A5 SER 11 HB2 -0.68 0.03 0.09 -0.04 3.95 3.35 1v91A5 SER 11 HB3 -0.53 -0.07 -0.18 -0.04 3.93 3.10 1v91A5 TRP 12 H -0.49 -0.14 0.24 -0.55 7.97 7.04 1v91A5 TRP 12 HA -0.02 0.15 0.92 -0.75 4.62 4.92 1v91A5 TRP 12 HB2 -0.02 0.02 -0.02 -0.04 3.23 3.17 1v91A5 TRP 12 HB3 -0.05 0.03 0.00 -0.04 3.23 3.16 1v91A5 TRP 12 HD1 -0.02 0.02 -0.02 -0.04 7.22 7.16 1v91A5 TRP 12 HE1 -0.02 0.02 -0.04 -0.04 10.20 10.12 1v91A5 TRP 12 HE3 -0.07 0.04 -0.07 -0.04 7.59 7.45 1v91A5 TRP 12 HZ2 -0.03 -0.00 -0.02 -0.04 7.44 7.35 1v91A5 TRP 12 HZ3 -0.05 0.00 -0.02 -0.04 7.13 7.02 1v91A5 TRP 12 HH2 -0.03 -0.01 -0.01 -0.04 7.19 7.10 1v91A5 SER 13 H 0.34 -0.13 0.04 -0.55 8.46 8.16 1v91A5 SER 13 HA 0.12 0.07 0.31 -0.75 4.49 4.24 1v91A5 SER 13 HB2 0.10 0.01 0.14 -0.04 3.95 4.16 1v91A5 SER 13 HB3 0.13 0.16 0.19 -0.04 3.93 4.37 1v91A5 GLY 14 H 0.04 0.19 0.02 -0.55 8.43 8.14 1v91A5 GLY 14 HA2 -0.00 0.14 0.77 -0.51 4.01 4.41 1v91A5 GLY 14 HA3 -0.03 -0.06 0.36 -0.51 4.01 3.77 1v91A5 PRO 15 HA -0.27 0.08 0.45 -0.51 4.44 4.19 1v91A5 PRO 15 HB2 -0.02 0.18 0.07 -0.04 2.28 2.47 1v91A5 PRO 15 HB3 -0.05 0.03 0.12 -0.04 2.02 2.09 1v91A5 PRO 15 HG2 -0.02 0.03 0.04 -0.04 2.03 2.04 1v91A5 PRO 15 HG3 -0.02 0.06 0.09 -0.04 2.03 2.11 1v91A5 PRO 15 HD2 -0.02 -0.11 0.28 -0.04 3.68 3.79 1v91A5 PRO 15 HD3 -0.04 0.13 0.20 -0.04 3.65 3.89 1v91A5 TYR 16 H -0.02 0.10 0.14 -0.55 8.29 7.96 1v91A5 TYR 16 HA 0.05 0.20 0.73 -0.75 4.56 4.79 1v91A5 TYR 16 HB2 0.02 0.04 0.04 -0.04 3.06 3.12 1v91A5 TYR 16 HB3 0.04 -0.04 0.18 -0.04 2.98 3.12 1v91A5 TYR 16 HD2 0.03 0.00 0.01 -0.04 7.15 7.15 1v91A5 TYR 16 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.81 1v91A5 CYS 17 H 0.21 0.17 0.14 -0.55 8.50 8.47 1v91A5 CYS 17 HA 0.10 0.08 0.91 -0.75 4.58 4.92 1v91A5 CYS 17 HB2 0.16 -0.03 -0.15 -0.04 2.97 2.90 1v91A5 CYS 17 HB3 0.12 0.10 -0.23 -0.04 2.97 2.92 1v91A5 CYS 18 H 0.00 0.21 0.10 -0.55 8.50 8.26 1v91A5 CYS 18 HA -0.12 0.08 0.29 -0.75 4.58 4.08 1v91A5 CYS 18 HB2 -1.15 -0.05 -0.06 -0.04 2.97 1.67 1v91A5 CYS 18 HB3 -0.43 -0.08 0.10 -0.04 2.97 2.52 1v91A5 ASP 19 H -0.25 0.13 0.09 -0.55 8.40 7.82 1v91A5 ASP 19 HA -0.10 0.18 0.65 -0.75 4.63 4.61 1v91A5 ASP 19 HB2 -0.09 0.01 0.13 -0.04 2.71 2.72 1v91A5 ASP 19 HB3 -0.12 -0.02 0.24 -0.04 2.70 2.77 1v91A5 GLY 20 H -0.11 0.45 0.12 -0.55 8.43 8.35 1v91A5 GLY 20 HA2 -0.06 0.02 0.33 -0.51 4.01 3.79 1v91A5 GLY 20 HA3 -0.10 0.15 0.79 -0.51 4.01 4.34 1v91A5 TYR 21 H -0.27 0.09 -0.29 -0.55 8.29 7.27 1v91A5 TYR 21 HA -0.42 0.04 0.56 -0.75 4.56 3.98 1v91A5 TYR 21 HB2 -0.06 -0.05 -0.14 -0.04 3.06 2.77 1v91A5 TYR 21 HB3 -0.09 0.16 -0.26 -0.04 2.98 2.75 1v91A5 TYR 21 HD2 -0.10 0.07 -0.35 -0.04 7.15 6.73 1v91A5 TYR 21 HE2 -0.04 0.03 -0.12 -0.04 6.85 6.68 1v91A5 TYR 22 H 0.00 0.83 0.31 -0.55 8.29 8.89 1v91A5 TYR 22 HA 0.09 0.16 0.79 -0.75 4.56 4.84 1v91A5 TYR 22 HB2 0.05 0.04 -0.02 -0.04 3.06 3.10 1v91A5 TYR 22 HB3 0.06 -0.06 0.10 -0.04 2.98 3.04 1v91A5 TYR 22 HD2 0.05 0.11 -0.01 -0.04 7.15 7.25 1v91A5 TYR 22 HE2 0.04 -0.06 -0.06 -0.04 6.85 6.73 1v91A5 CYS 23 H 0.21 0.19 0.12 -0.55 8.50 8.47 1v91A5 CYS 23 HA 0.11 0.32 1.11 -0.75 4.58 5.36 1v91A5 CYS 23 HB2 0.12 -0.04 -0.16 -0.04 2.97 2.85 1v91A5 CYS 23 HB3 0.12 -0.02 0.11 -0.04 2.97 3.14 1v91A5 SER 24 H 0.08 0.67 0.33 -0.55 8.46 9.00 1v91A5 SER 24 HA 0.06 0.16 0.83 -0.75 4.49 4.79 1v91A5 SER 24 HB2 0.06 0.06 0.14 -0.04 3.95 4.16 1v91A5 SER 24 HB3 0.05 -0.10 0.07 -0.04 3.93 3.91 1v91A5 CYS 25 H 0.05 0.15 0.10 -0.55 8.50 8.25 1v91A5 CYS 25 HA 0.07 0.15 0.94 -0.75 4.58 4.99 1v91A5 CYS 25 HB2 0.05 -0.04 0.22 -0.04 2.97 3.16 1v91A5 CYS 25 HB3 0.07 0.07 0.22 -0.04 2.97 3.29 1v91A5 ARG 26 H 0.05 0.06 -0.14 -0.55 8.46 7.88 1v91A5 ARG 26 HA 0.03 0.06 0.34 -0.75 4.34 4.02 1v91A5 ARG 26 HB2 0.03 -0.02 0.07 -0.04 1.90 1.94 1v91A5 ARG 26 HB3 0.03 0.10 -0.06 -0.04 1.80 1.83 1v91A5 ARG 26 HG2 0.02 -0.00 0.14 -0.04 1.67 1.78 1v91A5 ARG 26 HG3 0.02 0.02 0.05 -0.04 1.67 1.71 1v91A5 ARG 26 HD2 0.02 0.03 0.05 -0.04 3.22 3.28 1v91A5 ARG 26 HD3 0.02 0.02 0.04 -0.04 3.22 3.26 1v91A5 SER 27 H 0.03 0.07 0.09 -0.55 8.46 8.11 1v91A5 SER 27 HA 0.03 0.08 0.43 -0.75 4.49 4.27 1v91A5 SER 27 HB2 0.02 -0.03 0.21 -0.04 3.95 4.11 1v91A5 SER 27 HB3 0.02 0.03 0.13 -0.04 3.93 4.06 1v91A5 MET 28 H 0.04 0.53 0.34 -0.55 8.47 8.84 1v91A5 MET 28 HA 0.04 0.04 0.37 -0.75 4.52 4.22 1v91A5 MET 28 HB2 0.05 -0.11 -0.60 -0.04 2.15 1.45 1v91A5 MET 28 HB3 0.08 0.03 -0.19 -0.04 2.03 1.91 1v91A5 MET 28 HG2 0.04 0.10 0.29 -0.04 2.63 3.03 1v91A5 MET 28 HG3 0.04 -0.08 -0.04 -0.04 2.56 2.43 1v91A5 MET 28 HE3 0.03 -0.01 0.02 -0.04 2.10 2.10 1v91A5 PRO 29 HA 0.04 0.10 0.48 -0.51 4.44 4.56 1v91A5 PRO 29 HB2 -0.05 0.04 0.25 -0.04 2.28 2.48 1v91A5 PRO 29 HB3 0.02 -0.01 0.12 -0.04 2.02 2.10 1v91A5 PRO 29 HG2 0.04 0.05 0.05 -0.04 2.03 2.14 1v91A5 PRO 29 HG3 0.02 0.01 0.08 -0.04 2.03 2.09 1v91A5 PRO 29 HD2 0.06 0.12 0.10 -0.04 3.68 3.93 1v91A5 PRO 29 HD3 0.04 0.08 0.12 -0.04 3.65 3.86 1v91A5 TYR 30 H 0.12 0.50 -0.48 -0.55 8.29 7.89 1v91A5 TYR 30 HA 0.03 0.21 0.40 -0.75 4.56 4.44 1v91A5 TYR 30 HB2 0.00 -0.09 -0.54 -0.04 3.06 2.40 1v91A5 TYR 30 HB3 0.01 -0.07 -0.03 -0.04 2.98 2.84 1v91A5 TYR 30 HD2 -0.02 0.02 -0.06 -0.04 7.15 7.05 1v91A5 TYR 30 HE2 -0.07 -0.14 -0.06 -0.04 6.85 6.54 1v91A5 CYS 31 H 0.21 0.19 0.10 -0.55 8.50 8.46 1v91A5 CYS 31 HA 0.11 -0.02 0.64 -0.75 4.58 4.54 1v91A5 CYS 31 HB2 0.14 -0.06 -0.00 -0.04 2.97 3.00 1v91A5 CYS 31 HB3 0.10 0.09 -0.16 -0.04 2.97 2.96 1v91A5 ARG 32 H 0.07 0.41 0.35 -0.55 8.46 8.73 1v91A5 ARG 32 HA 0.02 0.14 0.81 -0.75 4.34 4.55 1v91A5 ARG 32 HB2 0.02 -0.08 -0.14 -0.04 1.90 1.66 1v91A5 ARG 32 HB3 0.00 0.08 -0.06 -0.04 1.80 1.78 1v91A5 ARG 32 HG2 0.04 0.20 -0.03 -0.04 1.67 1.84 1v91A5 ARG 32 HG3 0.04 -0.11 0.06 -0.04 1.67 1.63 1v91A5 ARG 32 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.13 1v91A5 ARG 32 HD3 0.02 0.05 -0.06 -0.04 3.22 3.19 1v91A5 CYS 33 H 0.01 0.48 -0.10 -0.55 8.50 8.35 1v91A5 CYS 33 HA 0.07 0.33 1.27 -0.75 4.58 5.49 1v91A5 CYS 33 HB2 0.05 0.16 0.06 -0.04 2.97 3.20 1v91A5 CYS 33 HB3 0.06 -0.06 0.03 -0.04 2.97 2.96 1v91A5 ARG 34 H 0.03 0.66 0.39 -0.55 8.46 8.99 1v91A5 ARG 34 HA -0.18 -0.07 0.82 -0.75 4.34 4.15 1v91A5 ARG 34 HB2 -0.03 0.02 -0.18 -0.04 1.90 1.67 1v91A5 ARG 34 HB3 -0.08 0.15 0.02 -0.04 1.80 1.84 1v91A5 ARG 34 HG2 -0.15 -0.12 0.21 -0.04 1.67 1.58 1v91A5 ARG 34 HG3 -0.07 0.03 0.06 -0.04 1.67 1.66 1v91A5 ARG 34 HD2 -0.04 0.04 -0.04 -0.04 3.22 3.14 1v91A5 ARG 34 HD3 -0.08 0.01 -0.00 -0.04 3.22 3.11 1v91A5 ASN 35 H -0.37 0.04 0.14 -0.55 8.53 7.79 1v91A5 ASN 35 HA -0.38 0.02 0.28 -0.75 4.76 3.93 1v91A5 ASN 35 HB2 -0.39 -0.02 0.10 -0.04 2.88 2.53 1v91A5 ASN 35 HB3 -0.16 0.04 -0.10 -0.04 2.79 2.53 1v91A5 ASN 35 HD21 0.19 0.06 -0.03 -0.04 7.03 7.21 1v91A5 ASN 35 HD22 0.07 -0.02 -0.08 -0.04 7.74 7.67 1v91A5 ASN 36 H -0.12 0.10 0.09 -0.55 8.53 8.05 1v91A5 ASN 36 HA -0.28 0.10 0.52 -0.75 4.76 4.35 1v91A5 ASN 36 HB2 0.15 -0.03 0.06 -0.04 2.88 3.01 1v91A5 ASN 36 HB3 -0.46 0.21 0.18 -0.04 2.79 2.68 1v91A5 ASN 36 HD21 -0.10 0.25 0.23 -0.04 7.03 7.38 1v91A5 ASN 36 HD22 0.01 -0.07 0.10 -0.04 7.74 7.73 1v91A5 SER 37 H 0.01 0.14 0.00 -0.55 8.46 8.07 1v91A5 SER 37 HA 0.04 0.30 0.71 -0.75 4.49 4.79 1v91A5 SER 37 HB2 0.07 0.01 -0.08 -0.04 3.95 3.91 1v91A5 SER 37 HB3 0.03 -0.00 0.06 -0.04 3.93 3.97