============================================================================= 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 13.396 -0.283 -8.303 -99.200 -91.000 TRP 12 1.040 6.895 5.148 -9.152 -99.200 -91.000 TRP6 12 1.020 6.241 7.356 -8.638 -99.200 -91.000 TYR 16 0.840 -4.021 3.520 0.635 -99.200 -91.000 TYR 23 0.840 1.678 9.249 0.607 -99.200 -91.000 PHE 24 1.000 -0.310 6.340 -6.848 -99.200 -91.000 HIS 27 0.900 10.581 4.315 -0.413 -99.200 -91.000 TRP 34 1.040 -0.569 14.114 -4.026 -99.200 -91.000 TRP6 34 1.020 -1.334 13.542 -1.869 -99.200 -91.000 HIS 36 0.900 -2.938 3.330 -10.913 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysgA9 GLY 1 HA2 -0.00 -0.13 0.20 -0.51 4.01 3.57 2ysgA9 GLY 1 HA3 -0.00 -0.01 0.12 -0.51 4.01 3.61 2ysgA9 SER 2 H -0.00 0.02 0.05 -0.55 8.46 7.98 2ysgA9 SER 2 HA -0.01 0.03 0.35 -0.75 4.49 4.11 2ysgA9 SER 2 HB2 -0.00 0.01 0.04 -0.04 3.95 3.96 2ysgA9 SER 2 HB3 -0.00 -0.03 0.11 -0.04 3.93 3.97 2ysgA9 SER 3 H -0.01 0.03 0.14 -0.55 8.46 8.08 2ysgA9 SER 3 HA -0.01 0.04 0.40 -0.75 4.49 4.17 2ysgA9 SER 3 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.01 2ysgA9 SER 3 HB3 0.00 0.00 0.01 -0.04 3.93 3.90 2ysgA9 GLY 4 H 0.00 0.21 0.24 -0.55 8.43 8.34 2ysgA9 GLY 4 HA2 0.02 0.08 0.62 -0.51 4.01 4.22 2ysgA9 GLY 4 HA3 0.01 0.10 0.24 -0.51 4.01 3.85 2ysgA9 SER 5 H 0.03 0.17 0.11 -0.55 8.46 8.22 2ysgA9 SER 5 HA 0.06 0.16 0.74 -0.75 4.49 4.70 2ysgA9 SER 5 HB2 0.06 -0.03 0.06 -0.04 3.95 4.00 2ysgA9 SER 5 HB3 0.04 -0.01 0.20 -0.04 3.93 4.11 2ysgA9 SER 6 H 0.05 0.27 0.10 -0.55 8.46 8.33 2ysgA9 SER 6 HA 0.03 0.16 0.58 -0.75 4.49 4.51 2ysgA9 SER 6 HB2 0.03 0.07 0.10 -0.04 3.95 4.10 2ysgA9 SER 6 HB3 0.03 -0.10 0.25 -0.04 3.93 4.08 2ysgA9 GLY 7 H 0.04 0.41 -0.66 -0.55 8.43 7.68 2ysgA9 GLY 7 HA2 0.04 0.01 0.31 -0.51 4.01 3.86 2ysgA9 GLY 7 HA3 0.06 0.13 0.65 -0.51 4.01 4.33 2ysgA9 LEU 8 H 0.06 0.29 -0.30 -0.55 8.37 7.88 2ysgA9 LEU 8 HA 0.00 0.03 0.27 -0.75 4.35 3.90 2ysgA9 LEU 8 HB2 0.13 -0.04 -0.18 -0.04 1.64 1.50 2ysgA9 LEU 8 HB3 0.19 0.08 -0.11 -0.04 1.64 1.75 2ysgA9 LEU 8 HG 0.09 0.03 0.02 -0.04 1.64 1.75 2ysgA9 LEU 8 HD13 0.10 -0.05 -0.13 -0.04 0.93 0.81 2ysgA9 LEU 8 HD23 0.11 0.02 0.00 -0.04 0.89 0.98 2ysgA9 PRO 9 HA 0.12 0.05 0.45 -0.51 4.44 4.54 2ysgA9 PRO 9 HB2 0.20 0.08 0.01 -0.04 2.28 2.53 2ysgA9 PRO 9 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 2ysgA9 PRO 9 HG2 0.09 0.02 0.04 -0.04 2.03 2.14 2ysgA9 PRO 9 HG3 -0.13 0.09 -0.01 -0.04 2.03 1.94 2ysgA9 PRO 9 HD2 -0.10 0.02 0.11 -0.04 3.68 3.67 2ysgA9 PRO 9 HD3 -0.10 0.14 0.05 -0.04 3.65 3.69 2ysgA9 TYR 10 H 0.24 0.08 0.16 -0.55 8.29 8.21 2ysgA9 TYR 10 HA 0.07 0.06 0.35 -0.75 4.56 4.28 2ysgA9 TYR 10 HB2 0.04 0.03 0.13 -0.04 3.06 3.22 2ysgA9 TYR 10 HB3 0.06 -0.01 0.10 -0.04 2.98 3.09 2ysgA9 TYR 10 HD2 0.02 0.01 -0.02 -0.04 7.15 7.11 2ysgA9 TYR 10 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.79 2ysgA9 GLY 11 H -0.42 0.15 0.14 -0.55 8.43 7.76 2ysgA9 GLY 11 HA2 -0.62 -0.07 0.44 -0.51 4.01 3.25 2ysgA9 GLY 11 HA3 -0.66 0.13 0.62 -0.51 4.01 3.58 2ysgA9 TRP 12 H 0.13 0.65 -0.64 -0.55 7.97 7.57 2ysgA9 TRP 12 HA -0.01 0.26 0.90 -0.75 4.62 5.02 2ysgA9 TRP 12 HB2 0.01 0.20 -0.02 -0.04 3.23 3.39 2ysgA9 TRP 12 HB3 0.07 -0.10 0.00 -0.04 3.23 3.15 2ysgA9 TRP 12 HD1 -0.03 0.25 -0.05 -0.04 7.22 7.34 2ysgA9 TRP 12 HE1 -0.03 -0.01 -0.05 -0.04 10.20 10.06 2ysgA9 TRP 12 HE3 0.09 -0.05 -0.22 -0.04 7.59 7.37 2ysgA9 TRP 12 HZ2 -0.03 0.01 -0.08 -0.04 7.44 7.29 2ysgA9 TRP 12 HZ3 0.03 0.07 -0.30 -0.04 7.13 6.89 2ysgA9 TRP 12 HH2 -0.03 -0.01 -0.14 -0.04 7.19 6.97 2ysgA9 GLU 13 H 0.28 0.25 0.27 -0.55 8.60 8.86 2ysgA9 GLU 13 HA 0.08 0.04 0.64 -0.75 4.29 4.30 2ysgA9 GLU 13 HB2 0.10 0.07 -0.18 -0.04 2.09 2.04 2ysgA9 GLU 13 HB3 0.12 -0.02 0.04 -0.04 1.99 2.09 2ysgA9 GLU 13 HG2 -0.01 0.06 -0.35 -0.04 2.34 2.01 2ysgA9 GLU 13 HG3 0.03 -0.00 0.06 -0.04 2.34 2.38 2ysgA9 GLU 14 H -0.04 0.15 0.16 -0.55 8.60 8.33 2ysgA9 GLU 14 HA -0.50 0.16 0.73 -0.75 4.29 3.92 2ysgA9 GLU 14 HB2 -0.07 0.02 0.25 -0.04 2.09 2.25 2ysgA9 GLU 14 HB3 -0.17 0.02 0.04 -0.04 1.99 1.84 2ysgA9 GLU 14 HG2 -0.85 0.04 0.02 -0.04 2.34 1.51 2ysgA9 GLU 14 HG3 -0.16 -0.06 0.05 -0.04 2.34 2.13 2ysgA9 ALA 15 H -0.71 0.54 0.44 -0.55 8.40 8.12 2ysgA9 ALA 15 HA -0.08 0.15 0.99 -0.75 4.34 4.64 2ysgA9 ALA 15 HB3 -0.42 0.02 -0.01 -0.04 1.41 0.96 2ysgA9 TYR 16 H 0.24 0.15 0.18 -0.55 8.29 8.30 2ysgA9 TYR 16 HA 0.05 0.24 1.08 -0.75 4.56 5.17 2ysgA9 TYR 16 HB2 0.01 -0.06 0.03 -0.04 3.06 2.99 2ysgA9 TYR 16 HB3 0.04 0.14 0.01 -0.04 2.98 3.13 2ysgA9 TYR 16 HD2 -0.03 0.18 -0.09 -0.04 7.15 7.16 2ysgA9 TYR 16 HE2 -0.05 0.01 -0.08 -0.04 6.85 6.69 2ysgA9 THR 17 H 0.26 0.56 0.13 -0.55 8.28 8.68 2ysgA9 THR 17 HA 0.18 0.23 0.79 -0.75 4.39 4.83 2ysgA9 THR 17 HB 0.12 -0.05 0.13 -0.04 4.32 4.48 2ysgA9 THR 17 HG23 0.20 0.05 -0.14 -0.04 1.22 1.29 2ysgA9 ALA 18 H 0.09 0.19 0.15 -0.55 8.40 8.27 2ysgA9 ALA 18 HA 0.06 0.13 0.33 -0.75 4.34 4.11 2ysgA9 ALA 18 HB3 0.05 0.02 0.08 -0.04 1.41 1.51 2ysgA9 ASP 19 H 0.09 -0.05 -0.45 -0.55 8.40 7.44 2ysgA9 ASP 19 HA 0.05 0.15 0.50 -0.75 4.63 4.57 2ysgA9 ASP 19 HB2 0.06 -0.01 0.06 -0.04 2.71 2.78 2ysgA9 ASP 19 HB3 0.09 -0.13 0.01 -0.04 2.70 2.63 2ysgA9 GLY 20 H 0.13 0.24 -0.23 -0.55 8.43 8.02 2ysgA9 GLY 20 HA2 0.13 0.08 0.29 -0.51 4.01 3.99 2ysgA9 GLY 20 HA3 0.10 0.20 0.87 -0.51 4.01 4.66 2ysgA9 ILE 21 H 0.15 -0.04 -0.10 -0.55 8.25 7.71 2ysgA9 ILE 21 HA 0.16 0.09 0.36 -0.75 4.18 4.04 2ysgA9 ILE 21 HB 0.25 -0.10 0.03 -0.04 1.89 2.03 2ysgA9 ILE 21 HG12 0.08 0.07 0.02 -0.04 1.49 1.61 2ysgA9 ILE 21 HG13 0.10 -0.04 -0.01 -0.04 1.21 1.22 2ysgA9 ILE 21 HG23 0.34 0.01 -0.06 -0.04 0.93 1.18 2ysgA9 ILE 21 HD13 0.07 -0.00 -0.01 -0.04 0.88 0.90 2ysgA9 LYS 22 H 0.16 0.16 0.20 -0.55 8.42 8.38 2ysgA9 LYS 22 HA -0.44 0.23 1.03 -0.75 4.32 4.38 2ysgA9 LYS 22 HB2 -0.62 0.07 -0.04 -0.04 1.87 1.24 2ysgA9 LYS 22 HB3 -0.14 -0.05 0.10 -0.04 1.79 1.67 2ysgA9 LYS 22 HG2 -1.18 0.06 -0.06 -0.04 1.46 0.24 2ysgA9 LYS 22 HG3 -0.85 -0.01 -0.07 -0.04 1.46 0.49 2ysgA9 LYS 22 HD2 -0.25 -0.03 -0.60 -0.04 1.69 0.78 2ysgA9 LYS 22 HD3 -1.07 0.01 -0.22 -0.04 1.68 0.36 2ysgA9 LYS 22 HE2 -0.04 -0.01 -0.10 -0.04 2.99 2.80 2ysgA9 LYS 22 HE3 -0.15 0.01 -0.07 -0.04 2.99 2.75 2ysgA9 TYR 23 H -0.52 0.71 0.35 -0.55 8.29 8.28 2ysgA9 TYR 23 HA 0.05 0.11 0.93 -0.75 4.56 4.89 2ysgA9 TYR 23 HB2 -1.24 0.03 0.01 -0.04 3.06 1.81 2ysgA9 TYR 23 HB3 -0.90 -0.05 -0.19 -0.04 2.98 1.79 2ysgA9 TYR 23 HD2 -0.27 -0.00 -0.25 -0.04 7.15 6.59 2ysgA9 TYR 23 HE2 -0.12 -0.02 -0.30 -0.04 6.85 6.36 2ysgA9 PHE 24 H 0.22 0.40 0.45 -0.55 8.34 8.86 2ysgA9 PHE 24 HA -0.07 0.17 1.07 -0.75 4.62 5.04 2ysgA9 PHE 24 HB2 0.05 0.03 0.22 -0.04 3.15 3.41 2ysgA9 PHE 24 HB3 0.17 -0.06 0.07 -0.04 3.06 3.19 2ysgA9 PHE 24 HD2 -0.06 -0.13 0.12 -0.04 7.28 7.17 2ysgA9 PHE 24 HE2 0.01 -0.07 -0.05 -0.04 7.38 7.23 2ysgA9 PHE 24 HZ 0.19 -0.06 -0.07 -0.04 7.32 7.33 2ysgA9 ILE 25 H 0.18 0.30 0.34 -0.55 8.25 8.52 2ysgA9 ILE 25 HA 0.03 0.32 1.13 -0.75 4.18 4.90 2ysgA9 ILE 25 HB 0.09 -0.00 -0.13 -0.04 1.89 1.81 2ysgA9 ILE 25 HG12 -0.36 -0.10 -0.38 -0.04 1.49 0.62 2ysgA9 ILE 25 HG13 -0.16 0.16 -0.24 -0.04 1.21 0.93 2ysgA9 ILE 25 HG23 -0.12 0.04 0.06 -0.04 0.93 0.87 2ysgA9 ILE 25 HD13 -0.14 -0.00 -0.16 -0.04 0.88 0.54 2ysgA9 ASN 26 H -0.41 0.79 0.26 -0.55 8.53 8.62 2ysgA9 ASN 26 HA -0.77 0.42 1.01 -0.75 4.76 4.66 2ysgA9 ASN 26 HB2 -2.48 0.05 -0.01 -0.04 2.88 0.39 2ysgA9 ASN 26 HB3 -0.77 -0.12 0.16 -0.04 2.79 2.01 2ysgA9 ASN 26 HD21 -1.47 0.01 -0.08 -0.04 7.03 5.45 2ysgA9 ASN 26 HD22 -0.61 0.04 -0.06 -0.04 7.74 7.07 2ysgA9 HIS 27 H -0.16 0.67 0.27 -0.55 8.41 8.66 2ysgA9 HIS 27 HA -0.16 0.05 0.40 -0.75 4.63 4.17 2ysgA9 HIS 27 HB2 -0.19 0.02 0.17 -0.04 3.26 3.21 2ysgA9 HIS 27 HB3 -0.12 0.02 0.02 -0.04 3.20 3.07 2ysgA9 HIS 27 HD2 -0.11 0.12 -0.06 -0.04 6.97 6.88 2ysgA9 HIS 27 HE1 -0.03 0.01 -0.03 -0.04 7.75 7.65 2ysgA9 VAL 28 H -0.28 0.17 -0.09 -0.55 8.24 7.50 2ysgA9 VAL 28 HA -0.11 0.06 0.35 -0.75 4.13 3.68 2ysgA9 VAL 28 HB -0.29 -0.02 -0.01 -0.04 2.12 1.77 2ysgA9 VAL 28 HG13 -0.07 0.01 -0.03 -0.04 0.97 0.85 2ysgA9 VAL 28 HG23 -0.41 0.00 0.07 -0.04 0.95 0.57 2ysgA9 THR 29 H -0.26 0.16 -0.47 -0.55 8.28 7.16 2ysgA9 THR 29 HA -0.09 0.22 0.83 -0.75 4.39 4.60 2ysgA9 THR 29 HB -0.09 0.01 0.14 -0.04 4.32 4.33 2ysgA9 THR 29 HG23 -0.08 -0.01 -0.17 -0.04 1.22 0.92 2ysgA9 GLN 30 H -0.17 0.31 -0.13 -0.55 8.47 7.94 2ysgA9 GLN 30 HA -0.22 -0.05 0.24 -0.75 4.36 3.58 2ysgA9 GLN 30 HB2 -0.08 0.02 -0.27 -0.04 2.15 1.77 2ysgA9 GLN 30 HB3 -0.10 -0.04 0.21 -0.04 2.02 2.05 2ysgA9 GLN 30 HG2 -0.13 -0.04 0.05 -0.04 2.40 2.24 2ysgA9 GLN 30 HG3 -0.07 0.11 0.03 -0.04 2.39 2.42 2ysgA9 GLN 30 HE21 -0.02 0.02 0.00 -0.04 6.97 6.93 2ysgA9 GLN 30 HE22 -0.02 -0.03 -0.00 -0.04 7.69 7.60 2ysgA9 THR 31 H -0.26 0.28 -0.24 -0.55 8.28 7.51 2ysgA9 THR 31 HA -0.09 0.19 0.86 -0.75 4.39 4.60 2ysgA9 THR 31 HB -0.22 -0.13 0.03 -0.04 4.32 3.96 2ysgA9 THR 31 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.09 2ysgA9 THR 32 H -0.06 0.22 0.16 -0.55 8.28 8.06 2ysgA9 THR 32 HA -0.05 0.22 1.08 -0.75 4.39 4.89 2ysgA9 THR 32 HB -0.26 0.01 -0.00 -0.04 4.32 4.03 2ysgA9 THR 32 HG23 -0.12 -0.00 -0.18 -0.04 1.22 0.88 2ysgA9 SER 33 H 0.06 0.81 0.39 -0.55 8.46 9.17 2ysgA9 SER 33 HA 0.00 0.14 0.78 -0.75 4.49 4.66 2ysgA9 SER 33 HB2 0.24 -0.02 -0.11 -0.04 3.95 4.02 2ysgA9 SER 33 HB3 0.17 -0.02 0.02 -0.04 3.93 4.06 2ysgA9 TRP 34 H 0.48 0.20 0.12 -0.55 7.97 8.22 2ysgA9 TRP 34 HA 0.35 0.05 1.10 -0.75 4.62 5.37 2ysgA9 TRP 34 HB2 0.08 0.01 0.26 -0.04 3.23 3.53 2ysgA9 TRP 34 HB3 0.16 0.10 0.16 -0.04 3.23 3.62 2ysgA9 TRP 34 HD1 0.06 -0.01 0.13 -0.04 7.22 7.36 2ysgA9 TRP 34 HE1 0.02 0.05 -0.02 -0.04 10.20 10.20 2ysgA9 TRP 34 HE3 0.15 0.23 0.05 -0.04 7.59 7.97 2ysgA9 TRP 34 HZ2 -0.06 0.01 -0.05 -0.04 7.44 7.30 2ysgA9 TRP 34 HZ3 0.09 -0.06 -0.21 -0.04 7.13 6.91 2ysgA9 TRP 34 HH2 -0.08 -0.03 -0.08 -0.04 7.19 6.96 2ysgA9 ILE 35 H -0.25 0.30 0.14 -0.55 8.25 7.90 2ysgA9 ILE 35 HA -0.16 0.13 0.54 -0.75 4.18 3.93 2ysgA9 ILE 35 HB -0.31 -0.01 -0.05 -0.04 1.89 1.48 2ysgA9 ILE 35 HG12 -0.07 -0.11 -0.47 -0.04 1.49 0.80 2ysgA9 ILE 35 HG13 -0.52 0.01 -0.20 -0.04 1.21 0.46 2ysgA9 ILE 35 HG23 -0.03 0.01 -0.01 -0.04 0.93 0.86 2ysgA9 ILE 35 HD13 -0.15 0.01 -0.15 -0.04 0.88 0.55 2ysgA9 HIS 36 H -0.26 0.19 0.05 -0.55 8.41 7.84 2ysgA9 HIS 36 HA -0.82 0.21 0.97 -0.75 4.63 4.23 2ysgA9 HIS 36 HB2 -0.13 -0.02 0.00 -0.04 3.26 3.08 2ysgA9 HIS 36 HB3 -0.15 0.04 0.23 -0.04 3.20 3.28 2ysgA9 HIS 36 HD2 -0.05 0.16 0.11 -0.04 6.97 7.14 2ysgA9 HIS 36 HE1 0.09 -0.01 -0.05 -0.04 7.75 7.74 2ysgA9 PRO 37 HA -0.37 0.08 0.34 -0.51 4.44 3.98 2ysgA9 PRO 37 HB2 -0.58 0.03 0.03 -0.04 2.28 1.72 2ysgA9 PRO 37 HB3 -0.76 0.01 0.03 -0.04 2.02 1.25 2ysgA9 PRO 37 HG2 -0.68 0.02 -0.02 -0.04 2.03 1.31 2ysgA9 PRO 37 HG3 -1.70 0.02 -0.03 -0.04 2.03 0.29 2ysgA9 PRO 37 HD2 -0.81 0.13 0.21 -0.04 3.68 3.17 2ysgA9 PRO 37 HD3 -1.09 0.12 -0.30 -0.04 3.65 2.34 2ysgA9 VAL 38 H -0.81 -0.01 -0.70 -0.55 8.24 6.17 2ysgA9 VAL 38 HA -0.21 0.09 0.75 -0.75 4.13 4.00 2ysgA9 VAL 38 HB -0.82 -0.01 -0.05 -0.04 2.12 1.20 2ysgA9 VAL 38 HG13 -0.03 0.00 -0.21 -0.04 0.97 0.69 2ysgA9 VAL 38 HG23 -0.20 -0.01 -0.14 -0.04 0.95 0.56 2ysgA9 MET 39 H -0.07 0.01 0.14 -0.55 8.47 8.00 2ysgA9 MET 39 HA 0.04 0.23 0.91 -0.75 4.52 4.94 2ysgA9 MET 39 HB2 -0.02 -0.08 0.08 -0.04 2.15 2.09 2ysgA9 MET 39 HB3 -0.00 -0.01 -0.02 -0.04 2.03 1.96 2ysgA9 MET 39 HG2 -0.07 0.03 -0.51 -0.04 2.63 2.04 2ysgA9 MET 39 HG3 -0.03 -0.03 -0.08 -0.04 2.56 2.38 2ysgA9 MET 39 HE3 -0.04 0.03 -0.07 -0.04 2.10 1.98 2ysgA9 SER 40 H -0.01 -0.03 0.09 -0.55 8.46 7.96 2ysgA9 SER 40 HA 0.02 0.27 0.63 -0.75 4.49 4.65 2ysgA9 SER 40 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 2ysgA9 SER 40 HB3 0.01 0.04 0.07 -0.04 3.93 4.01