============================================================================= 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 13.614 -1.165 -7.941 -99.200 -91.000 TRP 12 1.040 6.821 5.307 -9.151 -99.200 -91.000 TRP6 12 1.020 6.113 7.487 -8.595 -99.200 -91.000 TYR 16 0.840 -3.860 3.580 0.632 -99.200 -91.000 TYR 23 0.840 1.464 9.368 0.600 -99.200 -91.000 PHE 24 1.000 -0.276 6.320 -6.981 -99.200 -91.000 HIS 27 0.900 10.618 4.829 -0.017 -99.200 -91.000 TRP 34 1.040 -0.641 14.209 -4.221 -99.200 -91.000 TRP6 34 1.020 -1.434 13.632 -2.075 -99.200 -91.000 HIS 36 0.900 -2.989 3.489 -11.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysgA16 GLY 1 HA2 -0.00 -0.01 0.13 -0.51 4.01 3.62 2ysgA16 GLY 1 HA3 0.00 -0.09 0.19 -0.51 4.01 3.60 2ysgA16 SER 2 H 0.01 0.17 0.01 -0.55 8.46 8.11 2ysgA16 SER 2 HA 0.02 0.10 0.68 -0.75 4.49 4.53 2ysgA16 SER 2 HB2 0.02 0.07 -0.28 -0.04 3.95 3.72 2ysgA16 SER 2 HB3 0.02 -0.02 -0.01 -0.04 3.93 3.89 2ysgA16 SER 3 H 0.02 0.16 0.07 -0.55 8.46 8.16 2ysgA16 SER 3 HA 0.01 0.11 0.47 -0.75 4.49 4.33 2ysgA16 SER 3 HB2 0.01 0.05 0.12 -0.04 3.95 4.09 2ysgA16 SER 3 HB3 0.02 -0.15 0.12 -0.04 3.93 3.87 2ysgA16 GLY 4 H 0.02 0.06 -0.11 -0.55 8.43 7.86 2ysgA16 GLY 4 HA2 0.02 0.10 0.22 -0.51 4.01 3.84 2ysgA16 GLY 4 HA3 0.02 0.16 0.68 -0.51 4.01 4.36 2ysgA16 SER 5 H 0.02 0.11 -0.05 -0.55 8.46 7.99 2ysgA16 SER 5 HA 0.02 0.07 0.31 -0.75 4.49 4.13 2ysgA16 SER 5 HB2 0.02 -0.11 0.11 -0.04 3.95 3.93 2ysgA16 SER 5 HB3 0.02 0.03 0.02 -0.04 3.93 3.96 2ysgA16 SER 6 H 0.02 -0.07 -0.13 -0.55 8.46 7.73 2ysgA16 SER 6 HA 0.03 -0.06 0.32 -0.75 4.49 4.03 2ysgA16 SER 6 HB2 0.03 -0.07 0.09 -0.04 3.95 3.95 2ysgA16 SER 6 HB3 0.03 -0.02 0.04 -0.04 3.93 3.94 2ysgA16 GLY 7 H 0.04 -0.00 0.10 -0.55 8.43 8.02 2ysgA16 GLY 7 HA2 0.04 0.25 0.91 -0.51 4.01 4.70 2ysgA16 GLY 7 HA3 0.04 -0.05 0.44 -0.51 4.01 3.92 2ysgA16 LEU 8 H 0.04 0.12 0.15 -0.55 8.37 8.13 2ysgA16 LEU 8 HA 0.03 0.20 0.78 -0.75 4.35 4.61 2ysgA16 LEU 8 HB2 0.06 -0.00 0.02 -0.04 1.64 1.68 2ysgA16 LEU 8 HB3 0.14 0.06 -0.09 -0.04 1.64 1.72 2ysgA16 LEU 8 HG -0.01 -0.00 -0.12 -0.04 1.64 1.46 2ysgA16 LEU 8 HD13 -0.04 -0.00 -0.14 -0.04 0.93 0.70 2ysgA16 LEU 8 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 2ysgA16 PRO 9 HA 0.13 0.03 0.44 -0.51 4.44 4.53 2ysgA16 PRO 9 HB2 0.22 0.09 -0.03 -0.04 2.28 2.52 2ysgA16 PRO 9 HB3 0.10 0.04 0.08 -0.04 2.02 2.20 2ysgA16 PRO 9 HG2 0.26 -0.04 0.04 -0.04 2.03 2.24 2ysgA16 PRO 9 HG3 -0.06 0.11 -0.01 -0.04 2.03 2.04 2ysgA16 PRO 9 HD2 0.04 0.03 0.13 -0.04 3.68 3.84 2ysgA16 PRO 9 HD3 -0.00 0.19 0.10 -0.04 3.65 3.89 2ysgA16 TYR 10 H 0.23 0.10 0.18 -0.55 8.29 8.25 2ysgA16 TYR 10 HA 0.07 0.03 0.39 -0.75 4.56 4.29 2ysgA16 TYR 10 HB2 0.04 0.03 0.17 -0.04 3.06 3.25 2ysgA16 TYR 10 HB3 0.06 -0.01 0.17 -0.04 2.98 3.15 2ysgA16 TYR 10 HD2 0.03 -0.00 -0.01 -0.04 7.15 7.13 2ysgA16 TYR 10 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 2ysgA16 GLY 11 H -0.28 0.17 0.16 -0.55 8.43 7.94 2ysgA16 GLY 11 HA2 -0.48 -0.08 0.44 -0.51 4.01 3.38 2ysgA16 GLY 11 HA3 -0.34 0.20 0.95 -0.51 4.01 4.31 2ysgA16 TRP 12 H 0.20 0.61 -0.12 -0.55 7.97 8.11 2ysgA16 TRP 12 HA -0.08 0.17 0.72 -0.75 4.62 4.68 2ysgA16 TRP 12 HB2 -0.01 0.10 0.05 -0.04 3.23 3.33 2ysgA16 TRP 12 HB3 0.02 -0.06 0.01 -0.04 3.23 3.16 2ysgA16 TRP 12 HD1 -0.01 0.12 -0.08 -0.04 7.22 7.21 2ysgA16 TRP 12 HE1 -0.01 0.02 -0.06 -0.04 10.20 10.11 2ysgA16 TRP 12 HE3 0.05 -0.05 -0.22 -0.04 7.59 7.33 2ysgA16 TRP 12 HZ2 -0.03 0.02 -0.08 -0.04 7.44 7.30 2ysgA16 TRP 12 HZ3 0.00 0.10 -0.29 -0.04 7.13 6.89 2ysgA16 TRP 12 HH2 -0.04 0.00 -0.14 -0.04 7.19 6.97 2ysgA16 GLU 13 H 0.15 0.24 0.27 -0.55 8.60 8.71 2ysgA16 GLU 13 HA -0.00 0.05 0.65 -0.75 4.29 4.24 2ysgA16 GLU 13 HB2 0.00 0.08 -0.20 -0.04 2.09 1.93 2ysgA16 GLU 13 HB3 -0.12 -0.01 0.07 -0.04 1.99 1.89 2ysgA16 GLU 13 HG2 -0.02 -0.03 -0.08 -0.04 2.34 2.17 2ysgA16 GLU 13 HG3 -0.07 0.10 -0.21 -0.04 2.34 2.12 2ysgA16 GLU 14 H -0.12 0.14 0.14 -0.55 8.60 8.20 2ysgA16 GLU 14 HA -0.62 0.16 0.70 -0.75 4.29 3.77 2ysgA16 GLU 14 HB2 -0.15 -0.03 0.20 -0.04 2.09 2.06 2ysgA16 GLU 14 HB3 -0.28 0.03 0.01 -0.04 1.99 1.71 2ysgA16 GLU 14 HG2 -0.98 0.05 -0.02 -0.04 2.34 1.34 2ysgA16 GLU 14 HG3 -0.52 -0.07 -0.01 -0.04 2.34 1.69 2ysgA16 ALA 15 H -0.80 0.57 0.45 -0.55 8.40 8.08 2ysgA16 ALA 15 HA -0.13 0.15 0.99 -0.75 4.34 4.59 2ysgA16 ALA 15 HB3 -0.52 -0.00 -0.01 -0.04 1.41 0.84 2ysgA16 TYR 16 H 0.24 0.15 0.17 -0.55 8.29 8.30 2ysgA16 TYR 16 HA 0.08 0.24 1.07 -0.75 4.56 5.20 2ysgA16 TYR 16 HB2 0.01 -0.06 0.02 -0.04 3.06 2.98 2ysgA16 TYR 16 HB3 0.05 0.18 -0.01 -0.04 2.98 3.16 2ysgA16 TYR 16 HD2 -0.04 0.18 -0.08 -0.04 7.15 7.17 2ysgA16 TYR 16 HE2 -0.06 0.02 -0.09 -0.04 6.85 6.67 2ysgA16 THR 17 H 0.28 0.44 0.10 -0.55 8.28 8.55 2ysgA16 THR 17 HA 0.17 0.19 0.63 -0.75 4.39 4.64 2ysgA16 THR 17 HB 0.10 -0.01 0.13 -0.04 4.32 4.50 2ysgA16 THR 17 HG23 0.16 0.05 -0.08 -0.04 1.22 1.30 2ysgA16 ALA 18 H 0.08 0.16 0.14 -0.55 8.40 8.24 2ysgA16 ALA 18 HA 0.06 0.12 0.30 -0.75 4.34 4.07 2ysgA16 ALA 18 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 2ysgA16 ASP 19 H 0.08 -0.11 -0.56 -0.55 8.40 7.26 2ysgA16 ASP 19 HA 0.05 0.15 0.53 -0.75 4.63 4.60 2ysgA16 ASP 19 HB2 0.06 -0.00 0.05 -0.04 2.71 2.77 2ysgA16 ASP 19 HB3 0.08 -0.17 0.07 -0.04 2.70 2.64 2ysgA16 GLY 20 H 0.13 -0.06 -0.04 -0.55 8.43 7.91 2ysgA16 GLY 20 HA2 0.12 0.10 0.26 -0.51 4.01 3.98 2ysgA16 GLY 20 HA3 0.10 0.15 0.67 -0.51 4.01 4.41 2ysgA16 ILE 21 H 0.15 -0.05 0.07 -0.55 8.25 7.87 2ysgA16 ILE 21 HA 0.17 0.09 0.37 -0.75 4.18 4.06 2ysgA16 ILE 21 HB 0.24 -0.11 0.07 -0.04 1.89 2.04 2ysgA16 ILE 21 HG12 0.11 -0.07 0.06 -0.04 1.49 1.55 2ysgA16 ILE 21 HG13 0.09 0.03 0.03 -0.04 1.21 1.32 2ysgA16 ILE 21 HG23 0.37 -0.00 -0.06 -0.04 0.93 1.19 2ysgA16 ILE 21 HD13 0.07 0.03 0.02 -0.04 0.88 0.95 2ysgA16 LYS 22 H 0.18 0.15 0.21 -0.55 8.42 8.41 2ysgA16 LYS 22 HA -0.44 0.23 1.01 -0.75 4.32 4.36 2ysgA16 LYS 22 HB2 -0.41 0.08 -0.04 -0.04 1.87 1.45 2ysgA16 LYS 22 HB3 -0.07 -0.04 0.10 -0.04 1.79 1.74 2ysgA16 LYS 22 HG2 -1.15 0.04 -0.07 -0.04 1.46 0.25 2ysgA16 LYS 22 HG3 -0.72 -0.00 -0.08 -0.04 1.46 0.61 2ysgA16 LYS 22 HD2 -0.20 -0.02 -0.64 -0.04 1.69 0.79 2ysgA16 LYS 22 HD3 -0.97 -0.01 -0.21 -0.04 1.68 0.45 2ysgA16 LYS 22 HE2 0.04 -0.01 -0.06 -0.04 2.99 2.92 2ysgA16 LYS 22 HE3 0.27 -0.02 -0.11 -0.04 2.99 3.08 2ysgA16 TYR 23 H -0.54 0.67 0.33 -0.55 8.29 8.21 2ysgA16 TYR 23 HA 0.04 0.11 0.91 -0.75 4.56 4.87 2ysgA16 TYR 23 HB2 -1.19 0.04 0.02 -0.04 3.06 1.90 2ysgA16 TYR 23 HB3 -0.85 -0.04 -0.18 -0.04 2.98 1.86 2ysgA16 TYR 23 HD2 -0.29 -0.03 -0.22 -0.04 7.15 6.58 2ysgA16 TYR 23 HE2 -0.14 -0.05 -0.35 -0.04 6.85 6.28 2ysgA16 PHE 24 H 0.19 0.41 0.45 -0.55 8.34 8.84 2ysgA16 PHE 24 HA -0.13 0.16 1.03 -0.75 4.62 4.92 2ysgA16 PHE 24 HB2 0.02 0.01 0.19 -0.04 3.15 3.33 2ysgA16 PHE 24 HB3 0.18 -0.06 0.03 -0.04 3.06 3.17 2ysgA16 PHE 24 HD2 -0.15 -0.13 0.09 -0.04 7.28 7.05 2ysgA16 PHE 24 HE2 -0.25 -0.06 -0.05 -0.04 7.38 6.98 2ysgA16 PHE 24 HZ -0.25 -0.05 -0.05 -0.04 7.32 6.93 2ysgA16 ILE 25 H 0.03 0.35 0.33 -0.55 8.25 8.41 2ysgA16 ILE 25 HA -0.06 0.32 1.14 -0.75 4.18 4.83 2ysgA16 ILE 25 HB -0.02 0.00 -0.11 -0.04 1.89 1.72 2ysgA16 ILE 25 HG12 -0.38 -0.09 -0.36 -0.04 1.49 0.62 2ysgA16 ILE 25 HG13 -0.16 0.12 -0.24 -0.04 1.21 0.90 2ysgA16 ILE 25 HG23 -0.33 0.05 0.08 -0.04 0.93 0.69 2ysgA16 ILE 25 HD13 -0.09 -0.00 -0.14 -0.04 0.88 0.60 2ysgA16 ASN 26 H -0.47 0.83 0.25 -0.55 8.53 8.59 2ysgA16 ASN 26 HA -0.84 0.27 0.85 -0.75 4.76 4.29 2ysgA16 ASN 26 HB2 -2.77 0.05 -0.03 -0.04 2.88 0.09 2ysgA16 ASN 26 HB3 -0.83 -0.02 0.15 -0.04 2.79 2.06 2ysgA16 ASN 26 HD21 -2.03 0.04 -0.11 -0.04 7.03 4.89 2ysgA16 ASN 26 HD22 -0.50 0.04 -0.07 -0.04 7.74 7.18 2ysgA16 HIS 27 H -0.35 0.59 0.23 -0.55 8.41 8.34 2ysgA16 HIS 27 HA -0.17 0.06 0.41 -0.75 4.63 4.18 2ysgA16 HIS 27 HB2 -0.21 0.11 0.22 -0.04 3.26 3.35 2ysgA16 HIS 27 HB3 -0.14 0.02 -0.00 -0.04 3.20 3.03 2ysgA16 HIS 27 HD2 -0.11 0.04 0.00 -0.04 6.97 6.86 2ysgA16 HIS 27 HE1 -0.05 0.00 -0.03 -0.04 7.75 7.63 2ysgA16 VAL 28 H -0.23 0.18 -0.05 -0.55 8.24 7.59 2ysgA16 VAL 28 HA -0.10 0.07 0.34 -0.75 4.13 3.69 2ysgA16 VAL 28 HB -0.23 -0.03 -0.02 -0.04 2.12 1.81 2ysgA16 VAL 28 HG13 -0.05 0.01 -0.00 -0.04 0.97 0.89 2ysgA16 VAL 28 HG23 -0.26 -0.00 0.09 -0.04 0.95 0.73 2ysgA16 THR 29 H -0.24 0.12 -0.68 -0.55 8.28 6.94 2ysgA16 THR 29 HA -0.08 0.21 0.82 -0.75 4.39 4.59 2ysgA16 THR 29 HB -0.09 0.01 0.12 -0.04 4.32 4.32 2ysgA16 THR 29 HG23 -0.07 -0.01 -0.17 -0.04 1.22 0.92 2ysgA16 GLN 30 H -0.12 0.34 -0.04 -0.55 8.47 8.10 2ysgA16 GLN 30 HA -0.11 -0.07 0.25 -0.75 4.36 3.67 2ysgA16 GLN 30 HB2 -0.05 0.06 -0.14 -0.04 2.15 1.99 2ysgA16 GLN 30 HB3 -0.04 -0.06 0.17 -0.04 2.02 2.05 2ysgA16 GLN 30 HG2 -0.02 0.17 0.00 -0.04 2.40 2.51 2ysgA16 GLN 30 HG3 -0.01 -0.04 -0.01 -0.04 2.39 2.28 2ysgA16 GLN 30 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2ysgA16 GLN 30 HE22 0.09 -0.03 -0.01 -0.04 7.69 7.70 2ysgA16 THR 31 H -0.25 0.30 -0.24 -0.55 8.28 7.54 2ysgA16 THR 31 HA -0.08 0.20 0.91 -0.75 4.39 4.66 2ysgA16 THR 31 HB -0.22 -0.14 0.02 -0.04 4.32 3.94 2ysgA16 THR 31 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.09 2ysgA16 THR 32 H -0.05 0.23 0.15 -0.55 8.28 8.06 2ysgA16 THR 32 HA -0.07 0.20 1.06 -0.75 4.39 4.83 2ysgA16 THR 32 HB -0.24 0.02 -0.01 -0.04 4.32 4.05 2ysgA16 THR 32 HG23 -0.10 0.01 -0.15 -0.04 1.22 0.95 2ysgA16 SER 33 H 0.02 0.80 0.40 -0.55 8.46 9.14 2ysgA16 SER 33 HA -0.02 0.14 0.75 -0.75 4.49 4.60 2ysgA16 SER 33 HB2 0.24 -0.02 -0.11 -0.04 3.95 4.02 2ysgA16 SER 33 HB3 0.16 -0.02 0.04 -0.04 3.93 4.06 2ysgA16 TRP 34 H 0.44 0.20 0.11 -0.55 7.97 8.17 2ysgA16 TRP 34 HA 0.28 0.06 1.11 -0.75 4.62 5.32 2ysgA16 TRP 34 HB2 0.06 0.01 0.25 -0.04 3.23 3.52 2ysgA16 TRP 34 HB3 0.14 0.09 0.16 -0.04 3.23 3.58 2ysgA16 TRP 34 HD1 0.06 -0.00 0.11 -0.04 7.22 7.34 2ysgA16 TRP 34 HE1 0.02 0.05 -0.03 -0.04 10.20 10.19 2ysgA16 TRP 34 HE3 0.14 0.21 0.08 -0.04 7.59 7.97 2ysgA16 TRP 34 HZ2 -0.06 0.01 -0.06 -0.04 7.44 7.29 2ysgA16 TRP 34 HZ3 0.07 -0.05 -0.19 -0.04 7.13 6.92 2ysgA16 TRP 34 HH2 -0.10 -0.03 -0.08 -0.04 7.19 6.94 2ysgA16 ILE 35 H -0.33 0.28 0.13 -0.55 8.25 7.79 2ysgA16 ILE 35 HA -0.17 0.15 0.54 -0.75 4.18 3.94 2ysgA16 ILE 35 HB -0.31 -0.03 -0.03 -0.04 1.89 1.48 2ysgA16 ILE 35 HG12 -0.09 -0.09 -0.41 -0.04 1.49 0.85 2ysgA16 ILE 35 HG13 -0.58 0.00 -0.20 -0.04 1.21 0.39 2ysgA16 ILE 35 HG23 -0.04 0.03 -0.00 -0.04 0.93 0.88 2ysgA16 ILE 35 HD13 -0.23 0.01 -0.15 -0.04 0.88 0.47 2ysgA16 HIS 36 H -0.27 0.19 0.04 -0.55 8.41 7.82 2ysgA16 HIS 36 HA -0.81 0.21 0.97 -0.75 4.63 4.26 2ysgA16 HIS 36 HB2 -0.16 -0.03 0.01 -0.04 3.26 3.04 2ysgA16 HIS 36 HB3 -0.16 0.05 0.23 -0.04 3.20 3.28 2ysgA16 HIS 36 HD2 0.16 -0.03 -0.04 -0.04 6.97 7.02 2ysgA16 HIS 36 HE1 0.02 -0.00 -0.08 -0.04 7.75 7.65 2ysgA16 PRO 37 HA -0.30 0.08 0.34 -0.51 4.44 4.05 2ysgA16 PRO 37 HB2 -0.54 0.02 0.04 -0.04 2.28 1.77 2ysgA16 PRO 37 HB3 -0.83 0.01 0.03 -0.04 2.02 1.19 2ysgA16 PRO 37 HG2 -0.58 0.04 -0.03 -0.04 2.03 1.42 2ysgA16 PRO 37 HG3 -1.69 0.00 -0.03 -0.04 2.03 0.27 2ysgA16 PRO 37 HD2 -0.87 0.15 0.18 -0.04 3.68 3.11 2ysgA16 PRO 37 HD3 -1.16 0.11 -0.29 -0.04 3.65 2.26 2ysgA16 VAL 38 H -0.05 0.03 -0.74 -0.55 8.24 6.93 2ysgA16 VAL 38 HA 0.00 0.09 0.89 -0.75 4.13 4.36 2ysgA16 VAL 38 HB 0.14 -0.01 0.01 -0.04 2.12 2.21 2ysgA16 VAL 38 HG13 0.11 0.01 -0.17 -0.04 0.97 0.87 2ysgA16 VAL 38 HG23 -0.04 -0.02 -0.08 -0.04 0.95 0.76 2ysgA16 MET 39 H 0.02 -0.02 0.15 -0.55 8.47 8.07 2ysgA16 MET 39 HA -0.02 0.25 0.90 -0.75 4.52 4.89 2ysgA16 MET 39 HB2 -0.02 0.01 0.02 -0.04 2.15 2.12 2ysgA16 MET 39 HB3 -0.02 0.06 -0.14 -0.04 2.03 1.88 2ysgA16 MET 39 HG2 -0.01 0.03 -0.03 -0.04 2.63 2.58 2ysgA16 MET 39 HG3 -0.00 -0.18 0.13 -0.04 2.56 2.47 2ysgA16 MET 39 HE3 -0.01 0.01 -0.06 -0.04 2.10 1.99 2ysgA16 SER 40 H 0.01 -0.06 0.10 -0.55 8.46 7.96 2ysgA16 SER 40 HA 0.01 0.09 0.17 -0.75 4.49 4.01 2ysgA16 SER 40 HB2 0.01 -0.03 0.12 -0.04 3.95 4.01 2ysgA16 SER 40 HB3 0.02 0.02 0.05 -0.04 3.93 3.98