============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 4 0.840 5.532 4.297 6.643 -99.200 -91.000 TYR 11 0.840 5.738 15.015 5.956 -99.200 -91.000 TYR 13 0.840 9.288 9.594 4.247 -99.200 -91.000 PHE 17 1.000 14.912 10.157 2.550 -99.200 -91.000 TRP 24 1.040 11.721 9.903 10.152 -99.200 -91.000 TRP6 24 1.020 9.913 10.066 8.662 -99.200 -91.000 PHE 36 1.000 4.014 9.755 10.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1spwA10 MET 1 HA -0.01 -0.06 0.20 -0.75 4.52 3.89 1spwA10 MET 1 HB2 -0.02 -0.01 0.07 -0.04 2.15 2.16 1spwA10 MET 1 HB3 -0.00 -0.03 -0.04 -0.04 2.03 1.92 1spwA10 MET 1 HG2 -0.01 -0.00 0.04 -0.04 2.63 2.62 1spwA10 MET 1 HG3 -0.01 -0.02 0.01 -0.04 2.56 2.50 1spwA10 MET 1 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.04 1spwA10 ASP 2 H -0.01 0.17 0.11 -0.55 8.40 8.12 1spwA10 ASP 2 HA 0.05 0.13 0.71 -0.75 4.63 4.77 1spwA10 ASP 2 HB2 0.04 0.00 0.10 -0.04 2.71 2.81 1spwA10 ASP 2 HB3 0.08 -0.03 -0.08 -0.04 2.70 2.63 1spwA10 ILE 3 H 0.15 0.19 0.22 -0.55 8.25 8.25 1spwA10 ILE 3 HA 0.10 0.23 0.99 -0.75 4.18 4.74 1spwA10 ILE 3 HB 0.07 -0.01 0.12 -0.04 1.89 2.03 1spwA10 ILE 3 HG12 0.01 -0.03 -0.08 -0.04 1.49 1.35 1spwA10 ILE 3 HG13 0.02 0.26 -0.74 -0.04 1.21 0.70 1spwA10 ILE 3 HG23 0.07 -0.02 -0.06 -0.04 0.93 0.88 1spwA10 ILE 3 HD13 0.02 0.03 -0.08 -0.04 0.88 0.82 1spwA10 TYR 4 H 0.32 0.58 0.01 -0.55 8.29 8.65 1spwA10 TYR 4 HA 0.22 0.19 0.76 -0.75 4.56 4.97 1spwA10 TYR 4 HB2 0.39 -0.03 -0.05 -0.04 3.06 3.33 1spwA10 TYR 4 HB3 0.39 -0.06 -0.03 -0.04 2.98 3.24 1spwA10 TYR 4 HD2 0.06 -0.07 -0.52 -0.04 7.15 6.58 1spwA10 TYR 4 HE2 0.03 0.02 -0.10 -0.04 6.85 6.76 1spwA10 VAL 5 H 0.15 0.28 -0.09 -0.55 8.24 8.03 1spwA10 VAL 5 HA 0.14 0.24 0.83 -0.75 4.13 4.59 1spwA10 VAL 5 HB 0.04 0.00 0.14 -0.04 2.12 2.26 1spwA10 VAL 5 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 1spwA10 VAL 5 HG23 0.05 -0.03 0.00 -0.04 0.95 0.94 1spwA10 CYS 6 H 0.08 0.40 0.10 -0.55 8.50 8.54 1spwA10 CYS 6 HA -1.12 0.05 0.29 -0.75 4.58 3.05 1spwA10 CYS 6 HB2 -0.27 0.15 0.12 -0.04 2.97 2.93 1spwA10 CYS 6 HB3 -0.12 -0.34 0.17 -0.04 2.97 2.64 1spwA10 THR 7 H -0.39 0.10 0.01 -0.55 8.28 7.45 1spwA10 THR 7 HA -0.10 0.28 0.80 -0.75 4.39 4.61 1spwA10 THR 7 HB -0.07 0.00 0.18 -0.04 4.32 4.39 1spwA10 THR 7 HG23 -0.08 0.05 -0.03 -0.04 1.22 1.11 1spwA10 VAL 8 H -0.19 -0.24 -0.15 -0.55 8.24 7.11 1spwA10 VAL 8 HA -0.07 0.35 0.96 -0.75 4.13 4.61 1spwA10 VAL 8 HB -0.13 -0.21 0.15 -0.04 2.12 1.90 1spwA10 VAL 8 HG13 -0.06 0.03 -0.03 -0.04 0.97 0.87 1spwA10 VAL 8 HG23 -0.10 0.01 -0.07 -0.04 0.95 0.76 1spwA10 CYS 9 H -0.09 -0.20 0.14 -0.55 8.50 7.80 1spwA10 CYS 9 HA -0.03 0.36 0.90 -0.75 4.58 5.06 1spwA10 CYS 9 HB2 -0.00 0.11 0.05 -0.04 2.97 3.09 1spwA10 CYS 9 HB3 -0.04 0.11 0.05 -0.04 2.97 3.06 1spwA10 GLY 10 H -0.05 -0.27 -0.10 -0.55 8.43 7.46 1spwA10 GLY 10 HA2 -0.02 0.42 0.26 -0.51 4.01 4.16 1spwA10 GLY 10 HA3 0.01 0.19 0.59 -0.51 4.01 4.29 1spwA10 TYR 11 H 0.12 -0.26 -0.09 -0.55 8.29 7.51 1spwA10 TYR 11 HA 0.05 0.11 0.29 -0.75 4.56 4.26 1spwA10 TYR 11 HB2 0.03 -0.09 0.12 -0.04 3.06 3.07 1spwA10 TYR 11 HB3 0.11 -0.12 0.08 -0.04 2.98 3.02 1spwA10 TYR 11 HD2 0.18 -0.02 -0.00 -0.04 7.15 7.26 1spwA10 TYR 11 HE2 0.08 0.03 -0.02 -0.04 6.85 6.90 1spwA10 GLU 12 H -0.36 0.16 0.16 -0.55 8.60 8.01 1spwA10 GLU 12 HA -0.04 0.17 1.04 -0.75 4.29 4.71 1spwA10 GLU 12 HB2 -0.04 -0.04 0.13 -0.04 2.09 2.09 1spwA10 GLU 12 HB3 -0.05 0.02 -0.01 -0.04 1.99 1.91 1spwA10 GLU 12 HG2 0.01 0.18 -0.06 -0.04 2.34 2.42 1spwA10 GLU 12 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.28 1spwA10 TYR 13 H 0.11 0.28 -0.01 -0.55 8.29 8.11 1spwA10 TYR 13 HA -0.12 0.20 0.88 -0.75 4.56 4.76 1spwA10 TYR 13 HB2 0.04 -0.05 -0.14 -0.04 3.06 2.87 1spwA10 TYR 13 HB3 0.22 0.10 0.03 -0.04 2.98 3.29 1spwA10 TYR 13 HD2 -0.01 0.02 -0.08 -0.04 7.15 7.04 1spwA10 TYR 13 HE2 -0.51 -0.01 -0.09 -0.04 6.85 6.20 1spwA10 ASP 14 H -1.19 0.17 -0.01 -0.55 8.40 6.82 1spwA10 ASP 14 HA -0.17 0.23 1.02 -0.75 4.63 4.96 1spwA10 ASP 14 HB2 -0.17 -0.08 -0.12 -0.04 2.71 2.29 1spwA10 ASP 14 HB3 -0.25 -0.03 0.14 -0.04 2.70 2.51 1spwA10 PRO 15 HA -0.23 -0.09 0.26 -0.51 4.44 3.88 1spwA10 PRO 15 HB2 -0.19 0.04 0.04 -0.04 2.28 2.13 1spwA10 PRO 15 HB3 -0.43 0.01 -0.01 -0.04 2.02 1.55 1spwA10 PRO 15 HG2 -0.20 0.01 -0.27 -0.04 2.03 1.54 1spwA10 PRO 15 HG3 -1.41 0.01 -0.13 -0.04 2.03 0.46 1spwA10 PRO 15 HD2 -0.03 0.33 -0.25 -0.04 3.68 3.69 1spwA10 PRO 15 HD3 0.01 -0.03 -0.31 -0.04 3.65 3.28 1spwA10 ALA 16 H -0.06 -0.03 0.06 -0.55 8.40 7.82 1spwA10 ALA 16 HA -0.05 0.01 0.38 -0.75 4.34 3.94 1spwA10 ALA 16 HB3 -0.08 0.08 0.10 -0.04 1.41 1.47 1spwA10 PHE 17 H 0.06 0.17 0.12 -0.55 8.34 8.14 1spwA10 PHE 17 HA -0.06 0.23 0.77 -0.75 4.62 4.80 1spwA10 PHE 17 HB2 -0.10 -0.07 -0.10 -0.04 3.15 2.84 1spwA10 PHE 17 HB3 -0.10 -0.06 -0.01 -0.04 3.06 2.85 1spwA10 PHE 17 HD2 -0.04 -0.00 -0.18 -0.04 7.28 7.02 1spwA10 PHE 17 HE2 0.05 0.01 0.03 -0.04 7.38 7.42 1spwA10 PHE 17 HZ 0.10 -0.00 0.02 -0.04 7.32 7.40 1spwA10 GLU 18 H 0.12 0.03 0.13 -0.55 8.60 8.33 1spwA10 GLU 18 HA -0.01 0.28 1.01 -0.75 4.29 4.82 1spwA10 GLU 18 HB2 -0.06 0.02 -0.02 -0.04 2.09 1.98 1spwA10 GLU 18 HB3 -0.01 -0.04 0.09 -0.04 1.99 1.99 1spwA10 GLU 18 HG2 -0.02 0.01 0.05 -0.04 2.34 2.34 1spwA10 GLU 18 HG3 -0.03 0.03 0.01 -0.04 2.34 2.31 1spwA10 ASP 19 H 0.11 0.04 0.14 -0.55 8.40 8.15 1spwA10 ASP 19 HA 0.02 0.12 0.56 -0.75 4.63 4.58 1spwA10 ASP 19 HB2 0.09 -0.03 0.19 -0.04 2.71 2.91 1spwA10 ASP 19 HB3 0.09 0.02 0.20 -0.04 2.70 2.97 1spwA10 LEU 20 H -0.03 0.29 0.07 -0.55 8.37 8.15 1spwA10 LEU 20 HA -0.23 0.15 0.83 -0.75 4.35 4.34 1spwA10 LEU 20 HB2 -0.20 -0.07 -0.36 -0.04 1.64 0.97 1spwA10 LEU 20 HB3 -0.13 0.04 0.10 -0.04 1.64 1.61 1spwA10 LEU 20 HG -0.61 -0.01 0.02 -0.04 1.64 0.99 1spwA10 LEU 20 HD13 -0.44 -0.02 -0.08 -0.04 0.93 0.35 1spwA10 LEU 20 HD23 -0.13 -0.00 -0.01 -0.04 0.89 0.71 1spwA10 PRO 21 HA 0.02 0.08 0.31 -0.51 4.44 4.34 1spwA10 PRO 21 HB2 0.10 -0.07 -0.17 -0.04 2.28 2.10 1spwA10 PRO 21 HB3 0.05 0.05 0.05 -0.04 2.02 2.14 1spwA10 PRO 21 HG2 0.12 0.08 -0.03 -0.04 2.03 2.16 1spwA10 PRO 21 HG3 0.05 0.05 -0.01 -0.04 2.03 2.07 1spwA10 PRO 21 HD2 0.09 0.11 0.06 -0.04 3.68 3.90 1spwA10 PRO 21 HD3 0.02 0.12 -0.42 -0.04 3.65 3.32 1spwA10 ASP 22 H 0.03 0.15 0.07 -0.55 8.40 8.11 1spwA10 ASP 22 HA 0.03 0.25 0.74 -0.75 4.63 4.90 1spwA10 ASP 22 HB2 0.03 0.02 0.26 -0.04 2.71 2.97 1spwA10 ASP 22 HB3 0.02 0.05 0.11 -0.04 2.70 2.84 1spwA10 ASP 23 H 0.09 0.12 -0.80 -0.55 8.40 7.26 1spwA10 ASP 23 HA 0.06 0.10 0.35 -0.75 4.63 4.39 1spwA10 ASP 23 HB2 0.03 0.01 0.14 -0.04 2.71 2.84 1spwA10 ASP 23 HB3 0.03 0.14 0.11 -0.04 2.70 2.94 1spwA10 TRP 24 H 0.21 0.18 -0.01 -0.55 7.97 7.80 1spwA10 TRP 24 HA -0.09 0.08 0.41 -0.75 4.62 4.27 1spwA10 TRP 24 HB2 -0.12 0.08 0.05 -0.04 3.23 3.20 1spwA10 TRP 24 HB3 -0.18 -0.04 -0.01 -0.04 3.23 2.96 1spwA10 TRP 24 HD1 -0.12 -0.01 0.02 -0.04 7.22 7.06 1spwA10 TRP 24 HE1 -0.23 0.02 0.01 -0.04 10.20 9.96 1spwA10 TRP 24 HE3 -0.46 -0.03 -0.18 -0.04 7.59 6.88 1spwA10 TRP 24 HZ2 -0.59 0.02 -0.04 -0.04 7.44 6.78 1spwA10 TRP 24 HZ3 -0.69 -0.02 -0.13 -0.04 7.13 6.25 1spwA10 TRP 24 HH2 -1.35 -0.02 -0.09 -0.04 7.19 5.69 1spwA10 ALA 25 H -0.57 0.22 0.15 -0.55 8.40 7.65 1spwA10 ALA 25 HA -0.20 0.13 0.91 -0.75 4.34 4.42 1spwA10 ALA 25 HB3 -0.15 0.04 -0.09 -0.04 1.41 1.16 1spwA10 CYS 26 H -0.11 0.56 0.02 -0.55 8.50 8.42 1spwA10 CYS 26 HA -0.49 0.11 0.31 -0.75 4.58 3.77 1spwA10 CYS 26 HB2 0.38 0.09 0.08 -0.04 2.97 3.48 1spwA10 CYS 26 HB3 -0.05 -0.31 0.11 -0.04 2.97 2.69 1spwA10 PRO 27 HA -0.28 0.18 0.43 -0.51 4.44 4.26 1spwA10 PRO 27 HB2 -0.25 0.04 0.10 -0.04 2.28 2.13 1spwA10 PRO 27 HB3 -0.27 0.06 0.13 -0.04 2.02 1.90 1spwA10 PRO 27 HG2 -1.23 -0.04 -0.03 -0.04 2.03 0.70 1spwA10 PRO 27 HG3 -0.40 0.07 0.05 -0.04 2.03 1.71 1spwA10 PRO 27 HD2 -0.55 -0.06 0.20 -0.04 3.68 3.22 1spwA10 PRO 27 HD3 -0.73 0.23 0.17 -0.04 3.65 3.28 1spwA10 VAL 28 H -0.31 -0.21 -0.72 -0.55 8.24 6.45 1spwA10 VAL 28 HA -0.17 0.32 0.88 -0.75 4.13 4.41 1spwA10 VAL 28 HB -0.19 -0.30 0.16 -0.04 2.12 1.76 1spwA10 VAL 28 HG13 -0.08 0.05 -0.06 -0.04 0.97 0.84 1spwA10 VAL 28 HG23 -0.39 0.01 -0.14 -0.04 0.95 0.39 1spwA10 CYS 29 H -0.11 -0.02 0.09 -0.55 8.50 7.91 1spwA10 CYS 29 HA -0.07 0.15 0.34 -0.75 4.58 4.25 1spwA10 CYS 29 HB2 -0.06 0.10 0.05 -0.04 2.97 3.02 1spwA10 CYS 29 HB3 -0.07 0.03 0.08 -0.04 2.97 2.98 1spwA10 GLY 30 H -0.11 -0.14 -0.28 -0.55 8.43 7.35 1spwA10 GLY 30 HA2 -0.13 0.38 0.20 -0.51 4.01 3.96 1spwA10 GLY 30 HA3 -0.08 0.20 0.68 -0.51 4.01 4.30 1spwA10 ALA 31 H -0.04 -0.14 -0.17 -0.55 8.40 7.50 1spwA10 ALA 31 HA -0.01 0.13 0.36 -0.75 4.34 4.07 1spwA10 ALA 31 HB3 -0.00 0.00 0.10 -0.04 1.41 1.46 1spwA10 SER 32 H 0.04 0.07 0.19 -0.55 8.46 8.20 1spwA10 SER 32 HA 0.01 0.32 0.64 -0.75 4.49 4.71 1spwA10 SER 32 HB2 0.05 0.06 0.10 -0.04 3.95 4.11 1spwA10 SER 32 HB3 0.02 0.07 0.10 -0.04 3.93 4.08 1spwA10 LYS 33 H 0.09 0.34 0.10 -0.55 8.42 8.39 1spwA10 LYS 33 HA 0.23 0.01 0.52 -0.75 4.32 4.33 1spwA10 LYS 33 HB2 0.14 0.01 0.09 -0.04 1.87 2.07 1spwA10 LYS 33 HB3 0.14 0.06 0.03 -0.04 1.79 1.98 1spwA10 LYS 33 HG2 0.11 0.01 0.01 -0.04 1.46 1.55 1spwA10 LYS 33 HG3 0.13 0.03 0.06 -0.04 1.46 1.64 1spwA10 LYS 33 HD2 0.19 -0.09 0.10 -0.04 1.69 1.85 1spwA10 LYS 33 HD3 0.09 0.05 0.02 -0.04 1.68 1.81 1spwA10 LYS 33 HE2 0.08 0.07 -0.05 -0.04 2.99 3.05 1spwA10 LYS 33 HE3 0.10 -0.21 -0.19 -0.04 2.99 2.65 1spwA10 ASP 34 H 0.20 0.25 -0.59 -0.55 8.40 7.71 1spwA10 ASP 34 HA 0.10 0.32 0.95 -0.75 4.63 5.23 1spwA10 ASP 34 HB2 0.06 -0.01 -0.11 -0.04 2.71 2.61 1spwA10 ASP 34 HB3 0.06 -0.09 0.00 -0.04 2.70 2.64 1spwA10 ALA 35 H 0.12 0.05 0.11 -0.55 8.40 8.14 1spwA10 ALA 35 HA -0.00 0.18 0.43 -0.75 4.34 4.19 1spwA10 ALA 35 HB3 -0.07 -0.04 0.05 -0.04 1.41 1.31 1spwA10 PHE 36 H 0.36 -0.06 -0.35 -0.55 8.34 7.74 1spwA10 PHE 36 HA -0.01 0.04 0.28 -0.75 4.62 4.18 1spwA10 PHE 36 HB2 0.04 0.00 -0.17 -0.04 3.15 2.98 1spwA10 PHE 36 HB3 -0.08 0.06 -0.27 -0.04 3.06 2.72 1spwA10 PHE 36 HD2 0.14 0.05 -0.22 -0.04 7.28 7.21 1spwA10 PHE 36 HE2 0.12 0.06 -0.13 -0.04 7.38 7.40 1spwA10 PHE 36 HZ 0.00 -0.10 -0.03 -0.04 7.32 7.15 1spwA10 GLU 37 H -0.02 0.34 0.10 -0.55 8.60 8.48 1spwA10 GLU 37 HA -0.10 0.10 0.75 -0.75 4.29 4.29 1spwA10 GLU 37 HB2 -0.03 0.08 -0.20 -0.04 2.09 1.90 1spwA10 GLU 37 HB3 -0.03 0.02 -0.02 -0.04 1.99 1.92 1spwA10 GLU 37 HG2 -0.04 -0.06 0.10 -0.04 2.34 2.30 1spwA10 GLU 37 HG3 -0.02 0.05 0.03 -0.04 2.34 2.35 1spwA10 LYS 38 H -0.13 0.09 0.11 -0.55 8.42 7.94 1spwA10 LYS 38 HA -0.03 0.23 0.55 -0.75 4.32 4.32 1spwA10 LYS 38 HB2 -0.03 -0.03 0.15 -0.04 1.87 1.91 1spwA10 LYS 38 HB3 -0.01 -0.02 0.11 -0.04 1.79 1.83 1spwA10 LYS 38 HG2 0.08 0.04 0.22 -0.04 1.46 1.75 1spwA10 LYS 38 HG3 0.08 -0.05 0.07 -0.04 1.46 1.52 1spwA10 LYS 38 HD2 0.02 -0.04 -0.47 -0.04 1.69 1.16 1spwA10 LYS 38 HD3 0.04 0.24 -0.02 -0.04 1.68 1.90 1spwA10 LYS 38 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 1spwA10 LYS 38 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.88 1spwA10 GLN 39 H 0.04 0.22 0.21 -0.55 8.47 8.39 1spwA10 GLN 39 HA 0.01 0.26 0.79 -0.75 4.36 4.66 1spwA10 GLN 39 HB2 0.02 0.08 0.01 -0.04 2.15 2.21 1spwA10 GLN 39 HB3 0.02 -0.02 0.10 -0.04 2.02 2.07 1spwA10 GLN 39 HG2 0.01 -0.04 0.06 -0.04 2.40 2.39 1spwA10 GLN 39 HG3 -0.00 0.09 0.03 -0.04 2.39 2.46 1spwA10 GLN 39 HE21 -0.01 0.10 -0.04 -0.04 6.97 6.97 1spwA10 GLN 39 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.60