============================================================================= 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 13.444 -1.341 -8.245 -99.200 -91.000 TRP 12 1.040 6.854 5.209 -9.131 -99.200 -91.000 TRP6 12 1.020 6.203 7.415 -8.603 -99.200 -91.000 TYR 16 0.840 -3.772 3.575 0.691 -99.200 -91.000 TYR 23 0.840 1.570 9.288 0.638 -99.200 -91.000 PHE 24 1.000 -0.356 6.429 -6.955 -99.200 -91.000 HIS 27 0.900 10.331 4.450 -0.414 -99.200 -91.000 TRP 34 1.040 -0.672 14.105 -4.098 -99.200 -91.000 TRP6 34 1.020 -1.493 13.497 -1.972 -99.200 -91.000 HIS 36 0.900 -3.134 3.655 -11.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysgA12 GLY 1 HA2 -0.01 -0.09 0.19 -0.51 4.01 3.60 2ysgA12 GLY 1 HA3 -0.01 -0.02 0.11 -0.51 4.01 3.58 2ysgA12 SER 2 H -0.01 0.13 0.01 -0.55 8.46 8.05 2ysgA12 SER 2 HA -0.01 0.21 0.93 -0.75 4.49 4.86 2ysgA12 SER 2 HB2 -0.01 0.04 -0.02 -0.04 3.95 3.92 2ysgA12 SER 2 HB3 -0.01 -0.02 0.20 -0.04 3.93 4.06 2ysgA12 SER 3 H -0.02 0.30 -0.09 -0.55 8.46 8.10 2ysgA12 SER 3 HA -0.01 0.18 0.90 -0.75 4.49 4.81 2ysgA12 SER 3 HB2 -0.01 0.01 -0.12 -0.04 3.95 3.79 2ysgA12 SER 3 HB3 -0.02 0.03 0.10 -0.04 3.93 3.99 2ysgA12 GLY 4 H -0.01 0.23 -0.05 -0.55 8.43 8.05 2ysgA12 GLY 4 HA2 -0.02 0.18 0.99 -0.51 4.01 4.65 2ysgA12 GLY 4 HA3 -0.01 0.04 0.25 -0.51 4.01 3.79 2ysgA12 SER 5 H -0.01 0.16 0.11 -0.55 8.46 8.18 2ysgA12 SER 5 HA 0.00 -0.00 0.42 -0.75 4.49 4.16 2ysgA12 SER 5 HB2 0.01 -0.03 0.13 -0.04 3.95 4.02 2ysgA12 SER 5 HB3 0.01 0.09 0.02 -0.04 3.93 4.01 2ysgA12 SER 6 H 0.01 0.08 0.24 -0.55 8.46 8.24 2ysgA12 SER 6 HA 0.02 0.07 0.54 -0.75 4.49 4.36 2ysgA12 SER 6 HB2 0.01 0.05 0.14 -0.04 3.95 4.11 2ysgA12 SER 6 HB3 0.02 -0.02 0.11 -0.04 3.93 4.00 2ysgA12 GLY 7 H 0.03 0.18 0.09 -0.55 8.43 8.19 2ysgA12 GLY 7 HA2 0.04 0.02 0.35 -0.51 4.01 3.90 2ysgA12 GLY 7 HA3 0.04 0.10 0.42 -0.51 4.01 4.05 2ysgA12 LEU 8 H 0.03 0.12 0.07 -0.55 8.37 8.04 2ysgA12 LEU 8 HA 0.03 0.02 0.31 -0.75 4.35 3.96 2ysgA12 LEU 8 HB2 0.05 -0.02 0.03 -0.04 1.64 1.67 2ysgA12 LEU 8 HB3 0.13 0.10 -0.07 -0.04 1.64 1.76 2ysgA12 LEU 8 HG -0.02 0.01 0.03 -0.04 1.64 1.62 2ysgA12 LEU 8 HD13 0.02 -0.04 -0.13 -0.04 0.93 0.74 2ysgA12 LEU 8 HD23 0.01 0.01 -0.03 -0.04 0.89 0.83 2ysgA12 PRO 9 HA 0.13 0.09 0.47 -0.51 4.44 4.61 2ysgA12 PRO 9 HB2 0.24 0.09 -0.02 -0.04 2.28 2.55 2ysgA12 PRO 9 HB3 0.10 0.05 0.11 -0.04 2.02 2.24 2ysgA12 PRO 9 HG2 0.27 -0.04 -0.01 -0.04 2.03 2.21 2ysgA12 PRO 9 HG3 -0.05 0.11 -0.00 -0.04 2.03 2.04 2ysgA12 PRO 9 HD2 0.03 0.02 0.13 -0.04 3.68 3.82 2ysgA12 PRO 9 HD3 -0.00 0.13 0.08 -0.04 3.65 3.82 2ysgA12 TYR 10 H 0.24 0.11 0.17 -0.55 8.29 8.25 2ysgA12 TYR 10 HA 0.06 0.05 0.42 -0.75 4.56 4.34 2ysgA12 TYR 10 HB2 0.04 0.03 0.15 -0.04 3.06 3.24 2ysgA12 TYR 10 HB3 0.05 -0.02 0.19 -0.04 2.98 3.17 2ysgA12 TYR 10 HD2 0.02 -0.00 -0.03 -0.04 7.15 7.10 2ysgA12 TYR 10 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.78 2ysgA12 GLY 11 H -0.32 0.21 0.18 -0.55 8.43 7.95 2ysgA12 GLY 11 HA2 -0.49 -0.06 0.42 -0.51 4.01 3.37 2ysgA12 GLY 11 HA3 -0.30 0.19 0.91 -0.51 4.01 4.31 2ysgA12 TRP 12 H 0.23 0.41 -0.24 -0.55 7.97 7.83 2ysgA12 TRP 12 HA 0.01 0.17 0.73 -0.75 4.62 4.78 2ysgA12 TRP 12 HB2 0.02 0.09 0.02 -0.04 3.23 3.33 2ysgA12 TRP 12 HB3 0.05 -0.06 0.01 -0.04 3.23 3.20 2ysgA12 TRP 12 HD1 0.02 0.07 -0.14 -0.04 7.22 7.13 2ysgA12 TRP 12 HE1 0.01 0.02 -0.07 -0.04 10.20 10.13 2ysgA12 TRP 12 HE3 0.08 -0.04 -0.27 -0.04 7.59 7.33 2ysgA12 TRP 12 HZ2 -0.00 0.02 -0.09 -0.04 7.44 7.32 2ysgA12 TRP 12 HZ3 0.03 0.12 -0.32 -0.04 7.13 6.92 2ysgA12 TRP 12 HH2 -0.01 0.01 -0.15 -0.04 7.19 6.99 2ysgA12 GLU 13 H 0.26 0.28 0.27 -0.55 8.60 8.87 2ysgA12 GLU 13 HA 0.04 0.06 0.65 -0.75 4.29 4.28 2ysgA12 GLU 13 HB2 0.05 0.09 -0.18 -0.04 2.09 2.00 2ysgA12 GLU 13 HB3 0.13 -0.01 0.06 -0.04 1.99 2.12 2ysgA12 GLU 13 HG2 -0.02 0.02 -0.33 -0.04 2.34 1.98 2ysgA12 GLU 13 HG3 -0.01 -0.00 0.02 -0.04 2.34 2.30 2ysgA12 GLU 14 H -0.09 0.15 0.13 -0.55 8.60 8.24 2ysgA12 GLU 14 HA -0.57 0.18 0.74 -0.75 4.29 3.89 2ysgA12 GLU 14 HB2 -0.14 -0.02 0.20 -0.04 2.09 2.09 2ysgA12 GLU 14 HB3 -0.27 0.03 0.02 -0.04 1.99 1.73 2ysgA12 GLU 14 HG2 -0.91 0.05 -0.02 -0.04 2.34 1.42 2ysgA12 GLU 14 HG3 -0.59 -0.08 -0.01 -0.04 2.34 1.63 2ysgA12 ALA 15 H -0.80 0.55 0.45 -0.55 8.40 8.05 2ysgA12 ALA 15 HA -0.12 0.16 0.99 -0.75 4.34 4.62 2ysgA12 ALA 15 HB3 -0.50 0.01 0.00 -0.04 1.41 0.87 2ysgA12 TYR 16 H 0.23 0.16 0.18 -0.55 8.29 8.31 2ysgA12 TYR 16 HA 0.06 0.26 1.09 -0.75 4.56 5.22 2ysgA12 TYR 16 HB2 0.00 -0.04 0.03 -0.04 3.06 3.01 2ysgA12 TYR 16 HB3 0.04 0.12 0.02 -0.04 2.98 3.12 2ysgA12 TYR 16 HD2 -0.04 0.17 -0.08 -0.04 7.15 7.16 2ysgA12 TYR 16 HE2 -0.07 0.02 -0.08 -0.04 6.85 6.68 2ysgA12 THR 17 H 0.27 0.44 0.13 -0.55 8.28 8.57 2ysgA12 THR 17 HA 0.17 0.23 0.73 -0.75 4.39 4.76 2ysgA12 THR 17 HB 0.11 -0.01 0.15 -0.04 4.32 4.52 2ysgA12 THR 17 HG23 0.19 0.04 -0.11 -0.04 1.22 1.30 2ysgA12 ALA 18 H 0.08 0.18 0.14 -0.55 8.40 8.26 2ysgA12 ALA 18 HA 0.06 0.14 0.32 -0.75 4.34 4.11 2ysgA12 ALA 18 HB3 0.04 0.01 0.10 -0.04 1.41 1.52 2ysgA12 ASP 19 H 0.09 -0.15 -0.66 -0.55 8.40 7.13 2ysgA12 ASP 19 HA 0.05 0.19 0.65 -0.75 4.63 4.77 2ysgA12 ASP 19 HB2 0.06 0.01 0.03 -0.04 2.71 2.77 2ysgA12 ASP 19 HB3 0.09 -0.16 0.07 -0.04 2.70 2.66 2ysgA12 GLY 20 H 0.13 -0.05 -0.02 -0.55 8.43 7.94 2ysgA12 GLY 20 HA2 0.13 0.10 0.28 -0.51 4.01 4.01 2ysgA12 GLY 20 HA3 0.10 0.18 0.72 -0.51 4.01 4.50 2ysgA12 ILE 21 H 0.15 -0.04 0.06 -0.55 8.25 7.87 2ysgA12 ILE 21 HA 0.17 0.09 0.38 -0.75 4.18 4.07 2ysgA12 ILE 21 HB 0.24 -0.11 0.07 -0.04 1.89 2.05 2ysgA12 ILE 21 HG12 0.09 0.07 0.05 -0.04 1.49 1.65 2ysgA12 ILE 21 HG13 0.11 -0.05 0.05 -0.04 1.21 1.27 2ysgA12 ILE 21 HG23 0.39 0.02 -0.09 -0.04 0.93 1.22 2ysgA12 ILE 21 HD13 0.07 0.01 0.00 -0.04 0.88 0.92 2ysgA12 LYS 22 H 0.18 0.15 0.22 -0.55 8.42 8.41 2ysgA12 LYS 22 HA -0.47 0.25 1.03 -0.75 4.32 4.38 2ysgA12 LYS 22 HB2 -0.57 0.08 -0.04 -0.04 1.87 1.29 2ysgA12 LYS 22 HB3 -0.11 -0.05 0.10 -0.04 1.79 1.69 2ysgA12 LYS 22 HG2 -1.15 0.06 -0.05 -0.04 1.46 0.28 2ysgA12 LYS 22 HG3 -0.80 -0.01 -0.07 -0.04 1.46 0.53 2ysgA12 LYS 22 HD2 -0.23 -0.02 -0.63 -0.04 1.69 0.77 2ysgA12 LYS 22 HD3 -1.11 -0.01 -0.21 -0.04 1.68 0.30 2ysgA12 LYS 22 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 2ysgA12 LYS 22 HE3 0.21 -0.01 -0.11 -0.04 2.99 3.04 2ysgA12 TYR 23 H -0.60 0.70 0.35 -0.55 8.29 8.19 2ysgA12 TYR 23 HA -0.00 0.12 0.91 -0.75 4.56 4.83 2ysgA12 TYR 23 HB2 -1.25 0.03 -0.01 -0.04 3.06 1.79 2ysgA12 TYR 23 HB3 -1.16 -0.04 -0.19 -0.04 2.98 1.56 2ysgA12 TYR 23 HD2 -0.28 -0.03 -0.25 -0.04 7.15 6.54 2ysgA12 TYR 23 HE2 -0.13 -0.03 -0.33 -0.04 6.85 6.32 2ysgA12 PHE 24 H 0.20 0.41 0.44 -0.55 8.34 8.84 2ysgA12 PHE 24 HA -0.09 0.15 1.04 -0.75 4.62 4.96 2ysgA12 PHE 24 HB2 0.01 0.02 0.21 -0.04 3.15 3.34 2ysgA12 PHE 24 HB3 0.10 -0.06 0.03 -0.04 3.06 3.09 2ysgA12 PHE 24 HD2 -0.15 -0.12 0.10 -0.04 7.28 7.07 2ysgA12 PHE 24 HE2 -0.24 -0.08 -0.03 -0.04 7.38 6.99 2ysgA12 PHE 24 HZ -0.25 -0.07 -0.04 -0.04 7.32 6.92 2ysgA12 ILE 25 H 0.11 0.38 0.34 -0.55 8.25 8.53 2ysgA12 ILE 25 HA 0.02 0.34 1.17 -0.75 4.18 4.96 2ysgA12 ILE 25 HB 0.08 -0.01 -0.09 -0.04 1.89 1.82 2ysgA12 ILE 25 HG12 -0.36 -0.10 -0.35 -0.04 1.49 0.65 2ysgA12 ILE 25 HG13 -0.15 0.16 -0.23 -0.04 1.21 0.95 2ysgA12 ILE 25 HG23 -0.15 0.05 0.06 -0.04 0.93 0.85 2ysgA12 ILE 25 HD13 -0.13 -0.00 -0.15 -0.04 0.88 0.55 2ysgA12 ASN 26 H -0.39 0.80 0.25 -0.55 8.53 8.65 2ysgA12 ASN 26 HA -0.68 0.27 0.94 -0.75 4.76 4.54 2ysgA12 ASN 26 HB2 -2.79 0.05 -0.06 -0.04 2.88 0.03 2ysgA12 ASN 26 HB3 -0.82 -0.02 0.13 -0.04 2.79 2.05 2ysgA12 ASN 26 HD21 -2.32 0.03 -0.17 -0.04 7.03 4.53 2ysgA12 ASN 26 HD22 -0.55 0.04 -0.09 -0.04 7.74 7.10 2ysgA12 HIS 27 H -0.08 0.52 0.19 -0.55 8.41 8.50 2ysgA12 HIS 27 HA -0.16 0.07 0.42 -0.75 4.63 4.21 2ysgA12 HIS 27 HB2 -0.19 0.03 0.18 -0.04 3.26 3.25 2ysgA12 HIS 27 HB3 -0.13 0.03 0.03 -0.04 3.20 3.09 2ysgA12 HIS 27 HD2 -0.14 0.17 0.05 -0.04 6.97 7.00 2ysgA12 HIS 27 HE1 -0.05 0.01 -0.03 -0.04 7.75 7.63 2ysgA12 VAL 28 H -0.18 0.19 -0.04 -0.55 8.24 7.66 2ysgA12 VAL 28 HA -0.08 0.07 0.34 -0.75 4.13 3.70 2ysgA12 VAL 28 HB -0.20 -0.03 -0.03 -0.04 2.12 1.82 2ysgA12 VAL 28 HG13 -0.03 0.02 -0.01 -0.04 0.97 0.90 2ysgA12 VAL 28 HG23 -0.18 0.00 0.09 -0.04 0.95 0.81 2ysgA12 THR 29 H -0.23 0.09 -0.73 -0.55 8.28 6.87 2ysgA12 THR 29 HA -0.09 0.22 0.83 -0.75 4.39 4.59 2ysgA12 THR 29 HB -0.09 0.01 0.12 -0.04 4.32 4.31 2ysgA12 THR 29 HG23 -0.07 -0.01 -0.18 -0.04 1.22 0.92 2ysgA12 GLN 30 H -0.15 0.40 -0.03 -0.55 8.47 8.14 2ysgA12 GLN 30 HA -0.20 -0.07 0.27 -0.75 4.36 3.60 2ysgA12 GLN 30 HB2 -0.08 0.03 -0.23 -0.04 2.15 1.83 2ysgA12 GLN 30 HB3 -0.09 -0.05 0.20 -0.04 2.02 2.04 2ysgA12 GLN 30 HG2 -0.11 -0.06 0.08 -0.04 2.40 2.27 2ysgA12 GLN 30 HG3 -0.07 0.11 0.02 -0.04 2.39 2.42 2ysgA12 GLN 30 HE21 -0.02 0.01 0.00 -0.04 6.97 6.92 2ysgA12 GLN 30 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.59 2ysgA12 THR 31 H -0.25 0.31 -0.20 -0.55 8.28 7.59 2ysgA12 THR 31 HA -0.08 0.20 0.94 -0.75 4.39 4.69 2ysgA12 THR 31 HB -0.19 -0.14 0.02 -0.04 4.32 3.97 2ysgA12 THR 31 HG23 0.01 -0.02 -0.09 -0.04 1.22 1.08 2ysgA12 THR 32 H -0.05 0.23 0.14 -0.55 8.28 8.05 2ysgA12 THR 32 HA -0.05 0.20 1.06 -0.75 4.39 4.85 2ysgA12 THR 32 HB -0.24 0.01 -0.02 -0.04 4.32 4.03 2ysgA12 THR 32 HG23 -0.12 0.01 -0.18 -0.04 1.22 0.89 2ysgA12 SER 33 H 0.05 0.85 0.40 -0.55 8.46 9.21 2ysgA12 SER 33 HA 0.01 0.14 0.75 -0.75 4.49 4.63 2ysgA12 SER 33 HB2 0.23 -0.02 -0.10 -0.04 3.95 4.02 2ysgA12 SER 33 HB3 0.17 -0.03 0.03 -0.04 3.93 4.06 2ysgA12 TRP 34 H 0.48 0.20 0.12 -0.55 7.97 8.22 2ysgA12 TRP 34 HA 0.31 0.05 1.11 -0.75 4.62 5.33 2ysgA12 TRP 34 HB2 0.06 0.01 0.26 -0.04 3.23 3.52 2ysgA12 TRP 34 HB3 0.15 0.10 0.16 -0.04 3.23 3.60 2ysgA12 TRP 34 HD1 0.06 -0.01 0.12 -0.04 7.22 7.35 2ysgA12 TRP 34 HE1 0.02 0.05 -0.03 -0.04 10.20 10.19 2ysgA12 TRP 34 HE3 0.14 0.24 0.09 -0.04 7.59 8.02 2ysgA12 TRP 34 HZ2 -0.06 0.01 -0.06 -0.04 7.44 7.29 2ysgA12 TRP 34 HZ3 0.09 -0.05 -0.21 -0.04 7.13 6.92 2ysgA12 TRP 34 HH2 -0.07 -0.03 -0.09 -0.04 7.19 6.96 2ysgA12 ILE 35 H -0.40 0.27 0.13 -0.55 8.25 7.71 2ysgA12 ILE 35 HA -0.19 0.17 0.59 -0.75 4.18 3.99 2ysgA12 ILE 35 HB -0.27 -0.05 0.02 -0.04 1.89 1.54 2ysgA12 ILE 35 HG12 -0.15 -0.05 -0.30 -0.04 1.49 0.94 2ysgA12 ILE 35 HG13 -0.68 0.00 -0.23 -0.04 1.21 0.26 2ysgA12 ILE 35 HG23 -0.02 -0.00 -0.19 -0.04 0.93 0.68 2ysgA12 ILE 35 HD13 -0.32 0.01 -0.17 -0.04 0.88 0.36 2ysgA12 HIS 36 H -0.27 0.19 0.04 -0.55 8.41 7.82 2ysgA12 HIS 36 HA -0.73 0.21 0.97 -0.75 4.63 4.33 2ysgA12 HIS 36 HB2 -0.17 -0.02 -0.01 -0.04 3.26 3.03 2ysgA12 HIS 36 HB3 -0.15 0.06 0.23 -0.04 3.20 3.29 2ysgA12 HIS 36 HD2 0.12 -0.01 -0.05 -0.04 6.97 6.99 2ysgA12 HIS 36 HE1 0.02 -0.12 -0.18 -0.04 7.75 7.43 2ysgA12 PRO 37 HA -0.27 0.09 0.34 -0.51 4.44 4.09 2ysgA12 PRO 37 HB2 -0.50 0.03 0.05 -0.04 2.28 1.82 2ysgA12 PRO 37 HB3 -0.79 0.02 0.03 -0.04 2.02 1.23 2ysgA12 PRO 37 HG2 -0.50 0.02 -0.05 -0.04 2.03 1.46 2ysgA12 PRO 37 HG3 -1.49 0.02 -0.04 -0.04 2.03 0.48 2ysgA12 PRO 37 HD2 -0.74 0.15 0.16 -0.04 3.68 3.21 2ysgA12 PRO 37 HD3 -1.07 0.11 -0.30 -0.04 3.65 2.35 2ysgA12 VAL 38 H 0.05 0.04 -0.86 -0.55 8.24 6.93 2ysgA12 VAL 38 HA 0.02 0.16 0.91 -0.75 4.13 4.46 2ysgA12 VAL 38 HB 0.20 0.03 -0.07 -0.04 2.12 2.24 2ysgA12 VAL 38 HG13 0.10 -0.02 -0.13 -0.04 0.97 0.87 2ysgA12 VAL 38 HG23 -0.03 -0.00 -0.19 -0.04 0.95 0.69 2ysgA12 MET 39 H 0.03 0.11 0.11 -0.55 8.47 8.17 2ysgA12 MET 39 HA -0.04 0.20 0.61 -0.75 4.52 4.54 2ysgA12 MET 39 HB2 -0.02 0.04 0.03 -0.04 2.15 2.16 2ysgA12 MET 39 HB3 -0.01 0.03 0.05 -0.04 2.03 2.06 2ysgA12 MET 39 HG2 0.01 -0.04 0.12 -0.04 2.63 2.67 2ysgA12 MET 39 HG3 0.00 0.04 -0.09 -0.04 2.56 2.48 2ysgA12 MET 39 HE3 -0.01 0.01 -0.07 -0.04 2.10 2.00 2ysgA12 SER 40 H 0.03 0.00 -0.05 -0.55 8.46 7.90 2ysgA12 SER 40 HA -0.00 0.29 0.70 -0.75 4.49 4.73 2ysgA12 SER 40 HB2 0.01 -0.00 -0.08 -0.04 3.95 3.83 2ysgA12 SER 40 HB3 0.02 0.01 0.04 -0.04 3.93 3.97