============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 10 0.840 13.405 -1.024 -8.347 -99.200 -91.000 TRP 12 1.040 6.967 5.254 -9.277 -99.200 -91.000 TRP6 12 1.020 6.296 7.442 -8.707 -99.200 -91.000 TYR 16 0.840 -3.848 3.438 0.921 -99.200 -91.000 TYR 23 0.840 1.630 9.263 0.593 -99.200 -91.000 PHE 24 1.000 -0.315 6.131 -6.827 -99.200 -91.000 HIS 27 0.900 10.447 4.546 -0.127 -99.200 -91.000 TRP 34 1.040 -0.767 14.067 -4.142 -99.200 -91.000 TRP6 34 1.020 -1.543 13.453 -2.001 -99.200 -91.000 HIS 36 0.900 -2.909 3.343 -11.080 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysgA4 GLY 1 HA2 0.01 -0.02 0.16 -0.51 4.01 3.64 2ysgA4 GLY 1 HA3 0.01 -0.04 0.20 -0.51 4.01 3.67 2ysgA4 SER 2 H 0.01 0.15 0.08 -0.55 8.46 8.15 2ysgA4 SER 2 HA 0.01 0.19 0.91 -0.75 4.49 4.85 2ysgA4 SER 2 HB2 0.02 -0.01 -0.02 -0.04 3.95 3.89 2ysgA4 SER 2 HB3 0.02 -0.01 0.06 -0.04 3.93 3.95 2ysgA4 SER 3 H 0.01 0.14 0.12 -0.55 8.46 8.19 2ysgA4 SER 3 HA 0.02 0.06 0.47 -0.75 4.49 4.27 2ysgA4 SER 3 HB2 0.01 0.03 0.19 -0.04 3.95 4.14 2ysgA4 SER 3 HB3 0.01 -0.06 0.01 -0.04 3.93 3.85 2ysgA4 GLY 4 H 0.02 0.20 0.09 -0.55 8.43 8.20 2ysgA4 GLY 4 HA2 0.03 0.10 0.77 -0.51 4.01 4.40 2ysgA4 GLY 4 HA3 0.03 0.09 0.31 -0.51 4.01 3.94 2ysgA4 SER 5 H 0.02 0.09 -0.01 -0.55 8.46 8.01 2ysgA4 SER 5 HA 0.02 0.24 0.78 -0.75 4.49 4.77 2ysgA4 SER 5 HB2 0.02 0.07 0.00 -0.04 3.95 3.99 2ysgA4 SER 5 HB3 0.02 0.00 0.03 -0.04 3.93 3.94 2ysgA4 SER 6 H 0.02 -0.01 0.08 -0.55 8.46 8.01 2ysgA4 SER 6 HA 0.03 0.07 0.40 -0.75 4.49 4.24 2ysgA4 SER 6 HB2 0.03 -0.04 0.11 -0.04 3.95 4.01 2ysgA4 SER 6 HB3 0.03 -0.05 0.12 -0.04 3.93 3.99 2ysgA4 GLY 7 H 0.03 -0.09 -0.20 -0.55 8.43 7.62 2ysgA4 GLY 7 HA2 0.04 -0.02 0.16 -0.51 4.01 3.69 2ysgA4 GLY 7 HA3 0.04 0.19 0.57 -0.51 4.01 4.30 2ysgA4 LEU 8 H 0.05 0.07 0.09 -0.55 8.37 8.04 2ysgA4 LEU 8 HA -0.02 -0.01 0.27 -0.75 4.35 3.83 2ysgA4 LEU 8 HB2 0.09 0.02 0.01 -0.04 1.64 1.73 2ysgA4 LEU 8 HB3 0.14 0.08 -0.06 -0.04 1.64 1.75 2ysgA4 LEU 8 HG 0.08 -0.02 0.06 -0.04 1.64 1.72 2ysgA4 LEU 8 HD13 0.10 0.01 -0.05 -0.04 0.93 0.95 2ysgA4 LEU 8 HD23 0.05 0.01 -0.01 -0.04 0.89 0.90 2ysgA4 PRO 9 HA 0.11 0.06 0.45 -0.51 4.44 4.55 2ysgA4 PRO 9 HB2 0.21 0.10 -0.02 -0.04 2.28 2.53 2ysgA4 PRO 9 HB3 0.06 0.02 0.10 -0.04 2.02 2.17 2ysgA4 PRO 9 HG2 0.17 -0.03 0.04 -0.04 2.03 2.18 2ysgA4 PRO 9 HG3 -0.12 0.10 0.01 -0.04 2.03 1.99 2ysgA4 PRO 9 HD2 -0.06 0.01 0.11 -0.04 3.68 3.70 2ysgA4 PRO 9 HD3 -0.10 0.12 0.03 -0.04 3.65 3.66 2ysgA4 TYR 10 H 0.23 0.09 0.16 -0.55 8.29 8.22 2ysgA4 TYR 10 HA 0.07 0.06 0.36 -0.75 4.56 4.30 2ysgA4 TYR 10 HB2 0.04 0.04 0.14 -0.04 3.06 3.24 2ysgA4 TYR 10 HB3 0.05 -0.02 0.15 -0.04 2.98 3.12 2ysgA4 TYR 10 HD2 0.02 -0.00 -0.04 -0.04 7.15 7.09 2ysgA4 TYR 10 HE2 -0.00 0.00 -0.04 -0.04 6.85 6.77 2ysgA4 GLY 11 H -0.35 0.17 0.14 -0.55 8.43 7.84 2ysgA4 GLY 11 HA2 -0.58 -0.06 0.42 -0.51 4.01 3.28 2ysgA4 GLY 11 HA3 -0.45 0.19 0.86 -0.51 4.01 4.09 2ysgA4 TRP 12 H 0.18 0.63 -0.27 -0.55 7.97 7.96 2ysgA4 TRP 12 HA -0.05 0.10 0.74 -0.75 4.62 4.66 2ysgA4 TRP 12 HB2 -0.00 0.16 0.04 -0.04 3.23 3.39 2ysgA4 TRP 12 HB3 0.05 -0.07 -0.04 -0.04 3.23 3.13 2ysgA4 TRP 12 HD1 -0.02 0.16 -0.08 -0.04 7.22 7.23 2ysgA4 TRP 12 HE1 -0.02 0.01 -0.06 -0.04 10.20 10.09 2ysgA4 TRP 12 HE3 0.06 -0.03 -0.31 -0.04 7.59 7.27 2ysgA4 TRP 12 HZ2 -0.03 0.01 -0.08 -0.04 7.44 7.30 2ysgA4 TRP 12 HZ3 0.01 0.13 -0.30 -0.04 7.13 6.93 2ysgA4 TRP 12 HH2 -0.03 0.00 -0.14 -0.04 7.19 6.98 2ysgA4 GLU 13 H 0.19 0.46 0.30 -0.55 8.60 9.00 2ysgA4 GLU 13 HA 0.04 0.10 0.77 -0.75 4.29 4.45 2ysgA4 GLU 13 HB2 0.11 0.04 -0.17 -0.04 2.09 2.03 2ysgA4 GLU 13 HB3 0.01 -0.02 0.14 -0.04 1.99 2.07 2ysgA4 GLU 13 HG2 -0.05 -0.02 -0.25 -0.04 2.34 1.98 2ysgA4 GLU 13 HG3 -0.00 0.04 0.02 -0.04 2.34 2.35 2ysgA4 GLU 14 H -0.11 0.16 0.15 -0.55 8.60 8.25 2ysgA4 GLU 14 HA -0.64 0.23 0.95 -0.75 4.29 4.08 2ysgA4 GLU 14 HB2 -0.78 0.07 0.05 -0.04 2.09 1.39 2ysgA4 GLU 14 HB3 -0.63 -0.06 0.11 -0.04 1.99 1.36 2ysgA4 GLU 14 HG2 -0.13 -0.02 0.08 -0.04 2.34 2.23 2ysgA4 GLU 14 HG3 -0.14 -0.05 0.24 -0.04 2.34 2.35 2ysgA4 ALA 15 H -0.93 0.46 0.43 -0.55 8.40 7.82 2ysgA4 ALA 15 HA -0.29 0.20 0.95 -0.75 4.34 4.45 2ysgA4 ALA 15 HB3 -0.38 -0.00 0.02 -0.04 1.41 1.00 2ysgA4 TYR 16 H 0.08 0.18 0.21 -0.55 8.29 8.21 2ysgA4 TYR 16 HA 0.07 0.31 1.10 -0.75 4.56 5.28 2ysgA4 TYR 16 HB2 0.01 -0.05 0.03 -0.04 3.06 3.01 2ysgA4 TYR 16 HB3 0.05 0.13 0.03 -0.04 2.98 3.15 2ysgA4 TYR 16 HD2 -0.02 0.16 -0.09 -0.04 7.15 7.16 2ysgA4 TYR 16 HE2 -0.04 -0.01 -0.06 -0.04 6.85 6.70 2ysgA4 THR 17 H 0.28 0.40 0.07 -0.55 8.28 8.48 2ysgA4 THR 17 HA 0.17 0.21 0.64 -0.75 4.39 4.65 2ysgA4 THR 17 HB 0.11 -0.05 0.18 -0.04 4.32 4.52 2ysgA4 THR 17 HG23 0.19 0.04 -0.10 -0.04 1.22 1.32 2ysgA4 ALA 18 H 0.08 0.15 0.15 -0.55 8.40 8.23 2ysgA4 ALA 18 HA 0.06 0.16 0.39 -0.75 4.34 4.19 2ysgA4 ALA 18 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2ysgA4 ASP 19 H 0.08 -0.10 -0.31 -0.55 8.40 7.53 2ysgA4 ASP 19 HA 0.04 0.20 0.62 -0.75 4.63 4.73 2ysgA4 ASP 19 HB2 0.05 0.01 0.06 -0.04 2.71 2.79 2ysgA4 ASP 19 HB3 0.08 -0.16 0.07 -0.04 2.70 2.65 2ysgA4 GLY 20 H 0.13 -0.11 -0.13 -0.55 8.43 7.78 2ysgA4 GLY 20 HA2 0.09 0.12 0.25 -0.51 4.01 3.96 2ysgA4 GLY 20 HA3 0.07 0.19 0.69 -0.51 4.01 4.45 2ysgA4 ILE 21 H 0.15 -0.04 0.04 -0.55 8.25 7.84 2ysgA4 ILE 21 HA 0.20 0.08 0.35 -0.75 4.18 4.07 2ysgA4 ILE 21 HB 0.29 -0.10 0.02 -0.04 1.89 2.06 2ysgA4 ILE 21 HG12 0.12 -0.12 0.07 -0.04 1.49 1.52 2ysgA4 ILE 21 HG13 0.10 0.05 0.03 -0.04 1.21 1.35 2ysgA4 ILE 21 HG23 0.37 0.05 -0.02 -0.04 0.93 1.29 2ysgA4 ILE 21 HD13 0.07 0.03 0.00 -0.04 0.88 0.95 2ysgA4 LYS 22 H 0.28 0.14 0.22 -0.55 8.42 8.50 2ysgA4 LYS 22 HA -0.22 0.35 1.16 -0.75 4.32 4.86 2ysgA4 LYS 22 HB2 0.04 0.08 -0.01 -0.04 1.87 1.94 2ysgA4 LYS 22 HB3 0.09 -0.07 0.13 -0.04 1.79 1.89 2ysgA4 LYS 22 HG2 -0.83 0.16 0.04 -0.04 1.46 0.78 2ysgA4 LYS 22 HG3 -0.44 -0.02 -0.05 -0.04 1.46 0.90 2ysgA4 LYS 22 HD2 -0.02 -0.04 -0.58 -0.04 1.69 1.01 2ysgA4 LYS 22 HD3 -0.92 -0.02 -0.20 -0.04 1.68 0.49 2ysgA4 LYS 22 HE2 0.11 0.00 -0.04 -0.04 2.99 3.02 2ysgA4 LYS 22 HE3 0.35 -0.04 -0.09 -0.04 2.99 3.16 2ysgA4 TYR 23 H -0.53 0.68 0.36 -0.55 8.29 8.25 2ysgA4 TYR 23 HA 0.01 0.12 0.89 -0.75 4.56 4.83 2ysgA4 TYR 23 HB2 -1.23 0.04 -0.04 -0.04 3.06 1.79 2ysgA4 TYR 23 HB3 -1.15 -0.02 -0.22 -0.04 2.98 1.55 2ysgA4 TYR 23 HD2 -0.28 0.01 -0.31 -0.04 7.15 6.53 2ysgA4 TYR 23 HE2 -0.15 -0.00 -0.29 -0.04 6.85 6.37 2ysgA4 PHE 24 H 0.17 0.48 0.43 -0.55 8.34 8.86 2ysgA4 PHE 24 HA -0.10 0.14 1.04 -0.75 4.62 4.94 2ysgA4 PHE 24 HB2 0.01 0.01 0.23 -0.04 3.15 3.36 2ysgA4 PHE 24 HB3 0.12 -0.05 0.01 -0.04 3.06 3.10 2ysgA4 PHE 24 HD2 -0.05 -0.13 0.08 -0.04 7.28 7.14 2ysgA4 PHE 24 HE2 0.00 -0.06 -0.04 -0.04 7.38 7.23 2ysgA4 PHE 24 HZ 0.19 -0.05 -0.04 -0.04 7.32 7.39 2ysgA4 ILE 25 H 0.04 0.47 0.31 -0.55 8.25 8.52 2ysgA4 ILE 25 HA 0.01 0.36 1.20 -0.75 4.18 4.99 2ysgA4 ILE 25 HB 0.07 -0.04 -0.08 -0.04 1.89 1.80 2ysgA4 ILE 25 HG12 -0.39 -0.11 -0.39 -0.04 1.49 0.56 2ysgA4 ILE 25 HG13 -0.17 0.19 -0.28 -0.04 1.21 0.91 2ysgA4 ILE 25 HG23 -0.24 0.04 0.10 -0.04 0.93 0.79 2ysgA4 ILE 25 HD13 -0.16 -0.00 -0.17 -0.04 0.88 0.51 2ysgA4 ASN 26 H -0.40 0.79 0.26 -0.55 8.53 8.63 2ysgA4 ASN 26 HA -0.73 0.28 0.97 -0.75 4.76 4.53 2ysgA4 ASN 26 HB2 -2.49 0.06 -0.03 -0.04 2.88 0.38 2ysgA4 ASN 26 HB3 -0.77 -0.08 0.14 -0.04 2.79 2.04 2ysgA4 ASN 26 HD21 -2.63 0.01 -0.26 -0.04 7.03 4.11 2ysgA4 ASN 26 HD22 -0.94 0.05 -0.16 -0.04 7.74 6.66 2ysgA4 HIS 27 H -0.26 0.51 0.20 -0.55 8.41 8.31 2ysgA4 HIS 27 HA -0.15 0.05 0.40 -0.75 4.63 4.17 2ysgA4 HIS 27 HB2 -0.19 0.08 0.19 -0.04 3.26 3.30 2ysgA4 HIS 27 HB3 -0.13 0.02 0.01 -0.04 3.20 3.06 2ysgA4 HIS 27 HD2 -0.11 0.08 -0.01 -0.04 6.97 6.88 2ysgA4 HIS 27 HE1 -0.04 0.00 -0.02 -0.04 7.75 7.64 2ysgA4 VAL 28 H -0.23 0.20 -0.12 -0.55 8.24 7.54 2ysgA4 VAL 28 HA -0.10 0.07 0.35 -0.75 4.13 3.70 2ysgA4 VAL 28 HB -0.25 -0.03 -0.02 -0.04 2.12 1.78 2ysgA4 VAL 28 HG13 -0.06 0.01 -0.02 -0.04 0.97 0.87 2ysgA4 VAL 28 HG23 -0.26 -0.00 0.08 -0.04 0.95 0.72 2ysgA4 THR 29 H -0.26 0.17 -0.54 -0.55 8.28 7.11 2ysgA4 THR 29 HA -0.10 0.22 0.83 -0.75 4.39 4.59 2ysgA4 THR 29 HB -0.10 0.01 0.13 -0.04 4.32 4.31 2ysgA4 THR 29 HG23 -0.09 -0.01 -0.17 -0.04 1.22 0.92 2ysgA4 GLN 30 H -0.15 0.32 -0.12 -0.55 8.47 7.98 2ysgA4 GLN 30 HA -0.18 -0.07 0.23 -0.75 4.36 3.59 2ysgA4 GLN 30 HB2 -0.07 0.03 -0.24 -0.04 2.15 1.83 2ysgA4 GLN 30 HB3 -0.07 -0.05 0.20 -0.04 2.02 2.05 2ysgA4 GLN 30 HG2 -0.05 -0.06 0.06 -0.04 2.40 2.31 2ysgA4 GLN 30 HG3 -0.04 0.16 0.05 -0.04 2.39 2.52 2ysgA4 GLN 30 HE21 0.01 0.02 0.01 -0.04 6.97 6.96 2ysgA4 GLN 30 HE22 -0.01 -0.03 -0.00 -0.04 7.69 7.61 2ysgA4 THR 31 H -0.26 0.23 -0.28 -0.55 8.28 7.43 2ysgA4 THR 31 HA -0.09 0.20 0.92 -0.75 4.39 4.67 2ysgA4 THR 31 HB -0.21 -0.14 0.02 -0.04 4.32 3.95 2ysgA4 THR 31 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 2ysgA4 THR 32 H -0.05 0.23 0.15 -0.55 8.28 8.05 2ysgA4 THR 32 HA -0.05 0.20 1.05 -0.75 4.39 4.83 2ysgA4 THR 32 HB -0.27 0.00 -0.03 -0.04 4.32 3.98 2ysgA4 THR 32 HG23 -0.12 0.00 -0.21 -0.04 1.22 0.86 2ysgA4 SER 33 H 0.04 0.90 0.41 -0.55 8.46 9.27 2ysgA4 SER 33 HA -0.02 0.13 0.76 -0.75 4.49 4.61 2ysgA4 SER 33 HB2 0.23 -0.01 -0.09 -0.04 3.95 4.04 2ysgA4 SER 33 HB3 0.16 -0.02 0.03 -0.04 3.93 4.06 2ysgA4 TRP 34 H 0.46 0.20 0.12 -0.55 7.97 8.20 2ysgA4 TRP 34 HA 0.33 0.05 1.09 -0.75 4.62 5.34 2ysgA4 TRP 34 HB2 0.08 0.01 0.26 -0.04 3.23 3.54 2ysgA4 TRP 34 HB3 0.16 0.11 0.16 -0.04 3.23 3.62 2ysgA4 TRP 34 HD1 0.07 -0.00 0.12 -0.04 7.22 7.37 2ysgA4 TRP 34 HE1 0.03 0.05 -0.03 -0.04 10.20 10.20 2ysgA4 TRP 34 HE3 0.16 0.28 0.10 -0.04 7.59 8.09 2ysgA4 TRP 34 HZ2 -0.05 0.01 -0.06 -0.04 7.44 7.30 2ysgA4 TRP 34 HZ3 0.12 -0.06 -0.24 -0.04 7.13 6.91 2ysgA4 TRP 34 HH2 -0.06 -0.04 -0.09 -0.04 7.19 6.96 2ysgA4 ILE 35 H -0.12 0.30 0.14 -0.55 8.25 8.01 2ysgA4 ILE 35 HA -0.12 0.15 0.54 -0.75 4.18 3.99 2ysgA4 ILE 35 HB -0.27 -0.04 -0.03 -0.04 1.89 1.51 2ysgA4 ILE 35 HG12 -0.07 -0.08 -0.40 -0.04 1.49 0.90 2ysgA4 ILE 35 HG13 -0.51 0.00 -0.21 -0.04 1.21 0.45 2ysgA4 ILE 35 HG23 -0.01 0.02 -0.05 -0.04 0.93 0.84 2ysgA4 ILE 35 HD13 -0.23 0.01 -0.17 -0.04 0.88 0.45 2ysgA4 HIS 36 H -0.25 0.19 0.03 -0.55 8.41 7.84 2ysgA4 HIS 36 HA -0.88 0.23 0.96 -0.75 4.63 4.18 2ysgA4 HIS 36 HB2 -0.18 0.01 -0.02 -0.04 3.26 3.03 2ysgA4 HIS 36 HB3 -0.18 0.03 0.18 -0.04 3.20 3.19 2ysgA4 HIS 36 HD2 -0.07 0.10 0.03 -0.04 6.97 6.99 2ysgA4 HIS 36 HE1 0.10 -0.01 -0.00 -0.04 7.75 7.79 2ysgA4 PRO 37 HA -0.39 0.10 0.33 -0.51 4.44 3.97 2ysgA4 PRO 37 HB2 -0.62 0.04 0.06 -0.04 2.28 1.71 2ysgA4 PRO 37 HB3 -0.89 0.02 0.02 -0.04 2.02 1.14 2ysgA4 PRO 37 HG2 -0.64 0.03 -0.04 -0.04 2.03 1.33 2ysgA4 PRO 37 HG3 -1.61 0.03 -0.04 -0.04 2.03 0.37 2ysgA4 PRO 37 HD2 -0.93 0.14 0.18 -0.04 3.68 3.03 2ysgA4 PRO 37 HD3 -1.09 0.13 -0.30 -0.04 3.65 2.35 2ysgA4 VAL 38 H -0.79 0.03 -0.92 -0.55 8.24 6.01 2ysgA4 VAL 38 HA -0.20 0.15 0.82 -0.75 4.13 4.15 2ysgA4 VAL 38 HB -0.81 0.02 0.09 -0.04 2.12 1.38 2ysgA4 VAL 38 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.72 2ysgA4 VAL 38 HG23 -0.21 0.02 -0.19 -0.04 0.95 0.53 2ysgA4 MET 39 H -0.09 0.28 -0.03 -0.55 8.47 8.07 2ysgA4 MET 39 HA 0.03 0.23 0.84 -0.75 4.52 4.87 2ysgA4 MET 39 HB2 -0.01 0.01 0.16 -0.04 2.15 2.27 2ysgA4 MET 39 HB3 -0.03 0.06 -0.07 -0.04 2.03 1.95 2ysgA4 MET 39 HG2 -0.05 0.01 -0.03 -0.04 2.63 2.52 2ysgA4 MET 39 HG3 -0.06 -0.00 -0.04 -0.04 2.56 2.42 2ysgA4 MET 39 HE3 -0.02 -0.00 -0.02 -0.04 2.10 2.02 2ysgA4 SER 40 H -0.02 0.09 -0.32 -0.55 8.46 7.66 2ysgA4 SER 40 HA -0.00 0.19 0.43 -0.75 4.49 4.35 2ysgA4 SER 40 HB2 0.00 0.03 0.05 -0.04 3.95 3.99 2ysgA4 SER 40 HB3 -0.01 -0.01 0.02 -0.04 3.93 3.88