============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 1 1.000 4.605 0.011 -5.156 -99.200 -91.000 TRP 13 1.040 0.849 7.174 9.907 -99.200 -91.000 TRP6 13 1.020 0.098 6.549 12.036 -99.200 -91.000 PHE 20 1.000 -2.929 0.602 -2.550 -99.200 -91.000 TYR 35 0.840 4.009 1.851 8.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bigA22 PHE 2 H -0.86 0.07 0.11 -0.55 8.34 7.10 1bigA22 PHE 2 HA -0.03 -0.03 0.24 -0.75 4.62 4.05 1bigA22 PHE 2 HB2 -0.01 0.04 0.06 -0.04 3.15 3.20 1bigA22 PHE 2 HB3 -0.02 -0.04 0.06 -0.04 3.06 3.02 1bigA22 PHE 2 HD2 -0.01 0.03 -0.21 -0.04 7.28 7.05 1bigA22 PHE 2 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 1bigA22 PHE 2 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 1bigA22 THR 3 H 0.18 0.21 0.10 -0.55 8.28 8.23 1bigA22 THR 3 HA 0.11 0.22 0.79 -0.75 4.39 4.76 1bigA22 THR 3 HB 0.08 -0.21 0.16 -0.04 4.32 4.31 1bigA22 THR 3 HG23 -0.02 0.02 -0.44 -0.04 1.22 0.75 1bigA22 ASP 4 H 0.12 0.07 0.20 -0.55 8.40 8.24 1bigA22 ASP 4 HA 0.08 0.19 0.77 -0.75 4.63 4.92 1bigA22 ASP 4 HB2 0.13 0.04 -0.06 -0.04 2.71 2.78 1bigA22 ASP 4 HB3 0.10 0.01 0.04 -0.04 2.70 2.82 1bigA22 VAL 5 H 0.08 -0.08 0.17 -0.55 8.24 7.85 1bigA22 VAL 5 HA 0.04 0.18 0.89 -0.75 4.13 4.49 1bigA22 VAL 5 HB 0.05 -0.03 0.09 -0.04 2.12 2.19 1bigA22 VAL 5 HG13 0.03 0.06 0.02 -0.04 0.97 1.04 1bigA22 VAL 5 HG23 0.05 0.00 -0.06 -0.04 0.95 0.91 1bigA22 LYS 6 H 0.03 0.11 0.16 -0.55 8.42 8.17 1bigA22 LYS 6 HA 0.03 0.17 0.68 -0.75 4.32 4.44 1bigA22 LYS 6 HB2 0.02 0.09 0.23 -0.04 1.87 2.18 1bigA22 LYS 6 HB3 0.02 -0.01 0.16 -0.04 1.79 1.93 1bigA22 LYS 6 HG2 0.02 0.02 0.03 -0.04 1.46 1.49 1bigA22 LYS 6 HG3 0.02 -0.07 0.12 -0.04 1.46 1.49 1bigA22 LYS 6 HD2 0.02 -0.01 -0.09 -0.04 1.69 1.56 1bigA22 LYS 6 HD3 0.02 -0.06 -0.37 -0.04 1.68 1.23 1bigA22 LYS 6 HE2 0.01 0.21 -0.19 -0.04 2.99 2.98 1bigA22 LYS 6 HE3 0.01 -0.00 -0.10 -0.04 2.99 2.86 1bigA22 CYS 7 H 0.02 0.62 0.07 -0.55 8.50 8.67 1bigA22 CYS 7 HA 0.02 0.16 0.55 -0.75 4.58 4.56 1bigA22 CYS 7 HB2 0.02 -0.15 -0.13 -0.04 2.97 2.68 1bigA22 CYS 7 HB3 0.03 0.13 -0.29 -0.04 2.97 2.80 1bigA22 THR 8 H 0.01 -0.01 0.10 -0.55 8.28 7.83 1bigA22 THR 8 HA 0.00 0.25 0.87 -0.75 4.39 4.76 1bigA22 THR 8 HB -0.01 -0.08 0.09 -0.04 4.32 4.27 1bigA22 THR 8 HG23 -0.01 0.02 -0.03 -0.04 1.22 1.16 1bigA22 GLY 9 H -0.01 0.04 0.20 -0.55 8.43 8.12 1bigA22 GLY 9 HA2 -0.01 0.18 0.53 -0.51 4.01 4.21 1bigA22 GLY 9 HA3 -0.03 0.10 0.29 -0.51 4.01 3.86 1bigA22 SER 10 H -0.02 0.24 0.14 -0.55 8.46 8.27 1bigA22 SER 10 HA 0.05 -0.02 0.21 -0.75 4.49 3.98 1bigA22 SER 10 HB2 0.04 -0.00 0.23 -0.04 3.95 4.17 1bigA22 SER 10 HB3 -0.08 -0.06 0.19 -0.04 3.93 3.94 1bigA22 LYS 11 H -0.21 0.08 -0.11 -0.55 8.42 7.63 1bigA22 LYS 11 HA -0.86 0.13 0.35 -0.75 4.32 3.18 1bigA22 LYS 11 HB2 -0.30 0.09 0.01 -0.04 1.87 1.64 1bigA22 LYS 11 HB3 -0.36 0.03 0.09 -0.04 1.79 1.52 1bigA22 LYS 11 HG2 -0.13 -0.21 -0.09 -0.04 1.46 0.99 1bigA22 LYS 11 HG3 -0.12 0.06 -0.14 -0.04 1.46 1.23 1bigA22 LYS 11 HD2 -0.13 0.02 -0.00 -0.04 1.69 1.54 1bigA22 LYS 11 HD3 -0.08 0.01 -0.04 -0.04 1.68 1.52 1bigA22 LYS 11 HE2 -0.08 0.03 -0.03 -0.04 2.99 2.87 1bigA22 LYS 11 HE3 -0.09 0.01 -0.07 -0.04 2.99 2.80 1bigA22 GLN 12 H -0.07 0.09 -0.40 -0.55 8.47 7.54 1bigA22 GLN 12 HA -0.01 0.12 0.47 -0.75 4.36 4.19 1bigA22 GLN 12 HB2 -0.02 -0.16 0.20 -0.04 2.15 2.13 1bigA22 GLN 12 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 1bigA22 GLN 12 HG2 -0.01 0.01 0.02 -0.04 2.40 2.37 1bigA22 GLN 12 HG3 -0.01 0.09 0.05 -0.04 2.39 2.48 1bigA22 GLN 12 HE21 -0.03 0.07 -0.06 -0.04 6.97 6.91 1bigA22 GLN 12 HE22 -0.05 0.02 -0.08 -0.04 7.69 7.53 1bigA22 CYS 13 H 0.05 0.38 -0.21 -0.55 8.50 8.17 1bigA22 CYS 13 HA 0.07 0.02 0.44 -0.75 4.58 4.36 1bigA22 CYS 13 HB2 0.06 -0.16 -0.02 -0.04 2.97 2.81 1bigA22 CYS 13 HB3 0.12 0.17 -0.09 -0.04 2.97 3.12 1bigA22 TRP 14 H 0.29 0.22 -0.58 -0.55 7.97 7.36 1bigA22 TRP 14 HA -0.11 0.16 0.07 -0.75 4.62 3.99 1bigA22 TRP 14 HB2 -0.05 0.23 0.17 -0.04 3.23 3.53 1bigA22 TRP 14 HB3 -0.05 0.13 0.05 -0.04 3.23 3.31 1bigA22 TRP 14 HD1 -0.17 0.07 -0.38 -0.04 7.22 6.69 1bigA22 TRP 14 HE1 -0.26 0.23 0.08 -0.04 10.20 10.21 1bigA22 TRP 14 HE3 -0.04 0.07 0.11 -0.04 7.59 7.68 1bigA22 TRP 14 HZ2 -0.02 -0.03 0.03 -0.04 7.44 7.38 1bigA22 TRP 14 HZ3 -0.01 -0.01 0.01 -0.04 7.13 7.08 1bigA22 TRP 14 HH2 0.01 -0.01 0.01 -0.04 7.19 7.15 1bigA22 PRO 15 HA 0.08 0.07 0.46 -0.51 4.44 4.54 1bigA22 PRO 15 HB2 0.05 0.03 -0.02 -0.04 2.28 2.29 1bigA22 PRO 15 HB3 0.07 0.03 0.09 -0.04 2.02 2.17 1bigA22 PRO 15 HG2 0.06 0.12 0.15 -0.04 2.03 2.32 1bigA22 PRO 15 HG3 0.05 0.00 0.11 -0.04 2.03 2.15 1bigA22 PRO 15 HD2 0.16 0.04 -0.07 -0.04 3.68 3.76 1bigA22 PRO 15 HD3 0.19 0.12 0.16 -0.04 3.65 4.08 1bigA22 VAL 16 H 0.07 0.38 -0.22 -0.55 8.24 7.92 1bigA22 VAL 16 HA 0.04 0.03 0.36 -0.75 4.13 3.81 1bigA22 VAL 16 HB 0.05 -0.02 0.15 -0.04 2.12 2.27 1bigA22 VAL 16 HG13 0.05 0.02 -0.12 -0.04 0.97 0.87 1bigA22 VAL 16 HG23 0.04 0.03 0.05 -0.04 0.95 1.03 1bigA22 CYS 17 H 0.04 0.54 -0.33 -0.55 8.50 8.20 1bigA22 CYS 17 HA 0.05 -0.06 0.48 -0.75 4.58 4.30 1bigA22 CYS 17 HB2 -0.03 -0.02 0.16 -0.04 2.97 3.04 1bigA22 CYS 17 HB3 -0.06 0.39 0.32 -0.04 2.97 3.58 1bigA22 LYS 18 H 0.02 0.56 -0.22 -0.55 8.42 8.23 1bigA22 LYS 18 HA 0.01 -0.28 0.19 -0.75 4.32 3.49 1bigA22 LYS 18 HB2 0.01 0.11 0.04 -0.04 1.87 1.99 1bigA22 LYS 18 HB3 0.03 0.13 0.10 -0.04 1.79 2.01 1bigA22 LYS 18 HG2 0.01 0.05 -0.18 -0.04 1.46 1.30 1bigA22 LYS 18 HG3 -0.00 -0.07 -0.11 -0.04 1.46 1.23 1bigA22 LYS 18 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 1bigA22 LYS 18 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 1bigA22 LYS 18 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 1bigA22 LYS 18 HE3 0.02 0.02 -0.07 -0.04 2.99 2.92 1bigA22 GLN 19 H 0.04 0.48 -0.45 -0.55 8.47 8.00 1bigA22 GLN 19 HA 0.02 0.03 0.38 -0.75 4.36 4.04 1bigA22 GLN 19 HB2 0.03 -0.04 0.04 -0.04 2.15 2.15 1bigA22 GLN 19 HB3 0.04 0.11 0.15 -0.04 2.02 2.28 1bigA22 GLN 19 HG2 0.02 -0.07 -0.04 -0.04 2.40 2.27 1bigA22 GLN 19 HG3 0.02 0.02 -0.26 -0.04 2.39 2.14 1bigA22 GLN 19 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1bigA22 GLN 19 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 1bigA22 MET 20 H 0.07 0.50 0.03 -0.55 8.47 8.52 1bigA22 MET 20 HA 0.05 -0.01 0.39 -0.75 4.52 4.20 1bigA22 MET 20 HB2 0.12 0.18 0.22 -0.04 2.15 2.63 1bigA22 MET 20 HB3 0.32 -0.03 0.10 -0.04 2.03 2.39 1bigA22 MET 20 HG2 0.16 0.05 0.05 -0.04 2.63 2.85 1bigA22 MET 20 HG3 0.09 0.00 0.06 -0.04 2.56 2.68 1bigA22 MET 20 HE3 0.30 0.06 0.02 -0.04 2.10 2.44 1bigA22 PHE 21 H 0.22 0.48 -0.01 -0.55 8.34 8.48 1bigA22 PHE 21 HA -0.02 0.15 0.85 -0.75 4.62 4.85 1bigA22 PHE 21 HB2 -0.04 -0.05 0.12 -0.04 3.15 3.15 1bigA22 PHE 21 HB3 -0.04 -0.01 -0.08 -0.04 3.06 2.89 1bigA22 PHE 21 HD2 -0.04 -0.07 -0.15 -0.04 7.28 6.98 1bigA22 PHE 21 HE2 -0.04 -0.04 -0.02 -0.04 7.38 7.24 1bigA22 PHE 21 HZ -0.05 -0.03 -0.01 -0.04 7.32 7.19 1bigA22 GLY 22 H 0.12 0.05 0.13 -0.55 8.43 8.18 1bigA22 GLY 22 HA2 0.02 0.24 0.38 -0.51 4.01 4.15 1bigA22 GLY 22 HA3 0.03 0.14 0.86 -0.51 4.01 4.53 1bigA22 LYS 23 H 0.01 0.10 -0.08 -0.55 8.42 7.90 1bigA22 LYS 23 HA -0.07 0.22 0.82 -0.75 4.32 4.54 1bigA22 LYS 23 HB2 -0.08 -0.02 0.13 -0.04 1.87 1.87 1bigA22 LYS 23 HB3 -0.10 -0.16 -0.08 -0.04 1.79 1.41 1bigA22 LYS 23 HG2 -0.05 0.06 -0.01 -0.04 1.46 1.42 1bigA22 LYS 23 HG3 -0.02 0.15 -0.18 -0.04 1.46 1.37 1bigA22 LYS 23 HD2 0.04 0.05 -0.16 -0.04 1.69 1.58 1bigA22 LYS 23 HD3 0.08 -0.15 -0.29 -0.04 1.68 1.27 1bigA22 LYS 23 HE2 -0.14 -0.11 0.02 -0.04 2.99 2.72 1bigA22 LYS 23 HE3 -0.14 0.20 0.02 -0.04 2.99 3.03 1bigA22 PRO 24 HA -0.08 0.16 0.21 -0.51 4.44 4.23 1bigA22 PRO 24 HB2 -0.05 -0.00 0.10 -0.04 2.28 2.28 1bigA22 PRO 24 HB3 -0.03 0.03 0.05 -0.04 2.02 2.04 1bigA22 PRO 24 HG2 -0.21 -0.00 -0.08 -0.04 2.03 1.70 1bigA22 PRO 24 HG3 -0.07 0.05 0.02 -0.04 2.03 1.99 1bigA22 PRO 24 HD2 -0.12 0.05 0.14 -0.04 3.68 3.70 1bigA22 PRO 24 HD3 -0.06 0.24 0.03 -0.04 3.65 3.82 1bigA22 ASN 25 H -0.44 0.02 -0.90 -0.55 8.53 6.67 1bigA22 ASN 25 HA -2.98 0.16 0.78 -0.75 4.76 1.96 1bigA22 ASN 25 HB2 -0.43 -0.08 -0.08 -0.04 2.88 2.25 1bigA22 ASN 25 HB3 -0.90 -0.07 0.10 -0.04 2.79 1.88 1bigA22 ASN 25 HD21 -0.74 0.02 -0.09 -0.04 7.03 6.17 1bigA22 ASN 25 HD22 -2.89 0.02 0.01 -0.04 7.74 4.84 1bigA22 GLY 26 H -1.51 0.12 0.12 -0.55 8.43 6.61 1bigA22 GLY 26 HA2 -0.77 -0.10 0.11 -0.51 4.01 2.75 1bigA22 GLY 26 HA3 -0.29 0.42 0.78 -0.51 4.01 4.40 1bigA22 LYS 27 H -0.03 0.45 0.14 -0.55 8.42 8.43 1bigA22 LYS 27 HA 0.10 0.03 0.79 -0.75 4.32 4.48 1bigA22 LYS 27 HB2 0.21 0.02 -0.05 -0.04 1.87 2.00 1bigA22 LYS 27 HB3 0.12 0.07 0.09 -0.04 1.79 2.03 1bigA22 LYS 27 HG2 0.21 -0.04 0.05 -0.04 1.46 1.64 1bigA22 LYS 27 HG3 0.31 0.01 -0.44 -0.04 1.46 1.29 1bigA22 LYS 27 HD2 0.33 0.01 -0.06 -0.04 1.69 1.92 1bigA22 LYS 27 HD3 0.30 0.03 -0.09 -0.04 1.68 1.88 1bigA22 LYS 27 HE2 0.12 0.05 0.01 -0.04 2.99 3.12 1bigA22 LYS 27 HE3 0.12 -0.03 0.02 -0.04 2.99 3.06 1bigA22 CYS 28 H 0.06 0.13 0.14 -0.55 8.50 8.29 1bigA22 CYS 28 HA 0.04 0.27 0.82 -0.75 4.58 4.95 1bigA22 CYS 28 HB2 0.03 -0.06 -0.59 -0.04 2.97 2.30 1bigA22 CYS 28 HB3 0.03 -0.00 -0.12 -0.04 2.97 2.83 1bigA22 MET 29 H 0.04 0.42 -0.04 -0.55 8.47 8.34 1bigA22 MET 29 HA 0.03 0.14 0.77 -0.75 4.52 4.71 1bigA22 MET 29 HB2 0.04 0.04 0.12 -0.04 2.15 2.31 1bigA22 MET 29 HB3 0.04 0.01 0.04 -0.04 2.03 2.08 1bigA22 MET 29 HG2 0.05 0.03 -0.26 -0.04 2.63 2.41 1bigA22 MET 29 HG3 0.06 -0.06 -0.63 -0.04 2.56 1.89 1bigA22 MET 29 HE3 0.06 -0.00 -0.04 -0.04 2.10 2.07 1bigA22 ASN 30 H 0.02 0.17 -0.14 -0.55 8.53 8.04 1bigA22 ASN 30 HA 0.01 0.03 0.26 -0.75 4.76 4.31 1bigA22 ASN 30 HB2 0.01 -0.01 0.02 -0.04 2.88 2.86 1bigA22 ASN 30 HB3 0.01 0.09 -0.02 -0.04 2.79 2.83 1bigA22 ASN 30 HD21 0.01 0.00 0.03 -0.04 7.03 7.03 1bigA22 ASN 30 HD22 0.01 0.04 0.19 -0.04 7.74 7.94 1bigA22 GLY 31 H 0.02 -0.08 -0.42 -0.55 8.43 7.40 1bigA22 GLY 31 HA2 0.02 0.10 0.34 -0.51 4.01 3.95 1bigA22 GLY 31 HA3 0.01 0.22 0.77 -0.51 4.01 4.50 1bigA22 LYS 32 H 0.03 0.61 -0.11 -0.55 8.42 8.40 1bigA22 LYS 32 HA 0.04 0.15 0.83 -0.75 4.32 4.59 1bigA22 LYS 32 HB2 0.04 0.01 -0.00 -0.04 1.87 1.87 1bigA22 LYS 32 HB3 0.05 0.05 -0.04 -0.04 1.79 1.81 1bigA22 LYS 32 HG2 0.02 0.03 -0.08 -0.04 1.46 1.39 1bigA22 LYS 32 HG3 0.02 0.01 -0.27 -0.04 1.46 1.19 1bigA22 LYS 32 HD2 0.02 -0.08 -0.15 -0.04 1.69 1.44 1bigA22 LYS 32 HD3 0.02 0.03 -0.01 -0.04 1.68 1.68 1bigA22 LYS 32 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1bigA22 LYS 32 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 1bigA22 CYS 33 H 0.05 0.52 0.14 -0.55 8.50 8.65 1bigA22 CYS 33 HA 0.04 0.01 0.47 -0.75 4.58 4.35 1bigA22 CYS 33 HB2 0.04 0.03 -0.06 -0.04 2.97 2.93 1bigA22 CYS 33 HB3 0.04 0.01 0.07 -0.04 2.97 3.06 1bigA22 ARG 34 H 0.03 0.55 0.33 -0.55 8.46 8.83 1bigA22 ARG 34 HA 0.03 0.11 0.71 -0.75 4.34 4.44 1bigA22 ARG 34 HB2 0.07 0.04 -0.30 -0.04 1.90 1.67 1bigA22 ARG 34 HB3 0.08 -0.23 -0.02 -0.04 1.80 1.59 1bigA22 ARG 34 HG2 0.15 -0.05 -0.11 -0.04 1.67 1.62 1bigA22 ARG 34 HG3 0.14 0.17 -0.19 -0.04 1.67 1.76 1bigA22 ARG 34 HD2 0.06 0.01 0.10 -0.04 3.22 3.35 1bigA22 ARG 34 HD3 0.07 -0.03 -0.03 -0.04 3.22 3.20 1bigA22 CYS 35 H -0.04 0.22 0.12 -0.55 8.50 8.25 1bigA22 CYS 35 HA -0.11 0.27 0.98 -0.75 4.58 4.97 1bigA22 CYS 35 HB2 -0.22 0.03 0.05 -0.04 2.97 2.79 1bigA22 CYS 35 HB3 -0.15 0.11 0.09 -0.04 2.97 2.98 1bigA22 TYR 36 H -0.04 0.22 0.01 -0.55 8.29 7.92 1bigA22 TYR 36 HA -0.10 0.20 0.67 -0.75 4.56 4.58 1bigA22 TYR 36 HB2 -0.23 -0.02 -0.14 -0.04 3.06 2.62 1bigA22 TYR 36 HB3 -0.15 -0.08 0.07 -0.04 2.98 2.79 1bigA22 TYR 36 HD2 -0.12 0.10 -0.40 -0.04 7.15 6.69 1bigA22 TYR 36 HE2 0.04 0.02 -0.14 -0.04 6.85 6.73 1bigA22 SER 37 H -0.01 0.15 0.01 -0.55 8.46 8.07 1bigA22 SER 37 HA -0.04 0.27 0.61 -0.75 4.49 4.58 1bigA22 SER 37 HB2 -0.06 0.03 -0.07 -0.04 3.95 3.82 1bigA22 SER 37 HB3 -0.06 -0.01 0.06 -0.04 3.93 3.89