============================================================================= 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 2 0.840 -8.611 -0.445 4.054 -99.200 -91.000 TYR 3 0.840 -17.992 -5.983 4.287 -99.200 -91.000 HIS 8 0.900 -12.207 -1.891 -0.775 -99.200 -91.000 HIS 12 0.900 -5.020 8.932 -5.794 -99.200 -91.000 TRP 18 1.040 -4.284 -3.965 -1.794 -99.200 -91.000 TRP6 18 1.020 -3.242 -4.893 -3.746 -99.200 -91.000 TRP 33 1.040 14.502 -0.533 0.369 -99.200 -91.000 TRP6 33 1.020 13.187 -1.689 2.013 -99.200 -91.000 TRP 41 1.040 8.100 -5.432 1.715 -99.200 -91.000 TRP6 41 1.020 7.348 -4.569 3.817 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohnA9 LYS 1 HA -0.13 -0.01 0.21 -0.75 4.32 3.63 1ohnA9 LYS 1 HB2 -0.26 0.02 0.05 -0.04 1.87 1.64 1ohnA9 LYS 1 HB3 -0.66 -0.12 0.09 -0.04 1.79 1.06 1ohnA9 LYS 1 HG2 -0.56 -0.04 -0.28 -0.04 1.46 0.54 1ohnA9 LYS 1 HG3 -0.20 0.06 -0.07 -0.04 1.46 1.21 1ohnA9 LYS 1 HD2 -0.74 -0.04 -0.03 -0.04 1.69 0.84 1ohnA9 LYS 1 HD3 -0.16 -0.04 -0.05 -0.04 1.68 1.39 1ohnA9 LYS 1 HE2 -0.09 0.04 -0.02 -0.04 2.99 2.88 1ohnA9 LYS 1 HE3 -0.16 0.01 -0.00 -0.04 2.99 2.80 1ohnA9 TYR 2 H -0.34 0.05 0.07 -0.55 8.29 7.52 1ohnA9 TYR 2 HA 0.04 0.02 0.29 -0.75 4.56 4.15 1ohnA9 TYR 2 HB2 0.11 0.08 0.09 -0.04 3.06 3.30 1ohnA9 TYR 2 HB3 0.17 -0.17 0.09 -0.04 2.98 3.03 1ohnA9 TYR 2 HD2 0.14 0.01 -0.04 -0.04 7.15 7.21 1ohnA9 TYR 2 HE2 0.12 -0.09 -0.06 -0.04 6.85 6.78 1ohnA9 TYR 3 H 0.21 -0.07 0.12 -0.55 8.29 8.01 1ohnA9 TYR 3 HA 0.05 0.14 0.66 -0.75 4.56 4.65 1ohnA9 TYR 3 HB2 0.01 0.19 -0.08 -0.04 3.06 3.14 1ohnA9 TYR 3 HB3 -0.03 -0.02 -0.03 -0.04 2.98 2.86 1ohnA9 TYR 3 HD2 -0.02 0.02 0.01 -0.04 7.15 7.11 1ohnA9 TYR 3 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.73 1ohnA9 GLY 4 H -0.03 0.21 0.23 -0.55 8.43 8.30 1ohnA9 GLY 4 HA2 -0.43 0.19 0.45 -0.51 4.01 3.70 1ohnA9 GLY 4 HA3 -0.04 0.01 0.41 -0.51 4.01 3.88 1ohnA9 ASN 5 H -0.04 0.19 0.15 -0.55 8.53 8.28 1ohnA9 ASN 5 HA 0.03 0.08 0.42 -0.75 4.76 4.53 1ohnA9 ASN 5 HB2 -0.01 0.05 0.10 -0.04 2.88 2.98 1ohnA9 ASN 5 HB3 0.04 -0.02 0.03 -0.04 2.79 2.79 1ohnA9 ASN 5 HD21 -0.00 -0.02 0.05 -0.04 7.03 7.02 1ohnA9 ASN 5 HD22 0.01 0.04 -0.01 -0.04 7.74 7.74 1ohnA9 GLY 6 H 0.03 0.17 0.31 -0.55 8.43 8.39 1ohnA9 GLY 6 HA2 0.03 0.05 0.32 -0.51 4.01 3.90 1ohnA9 GLY 6 HA3 0.08 0.15 0.62 -0.51 4.01 4.35 1ohnA9 VAL 7 H -0.17 0.37 0.15 -0.55 8.24 8.05 1ohnA9 VAL 7 HA -0.03 0.10 0.35 -0.75 4.13 3.79 1ohnA9 VAL 7 HB 0.06 0.00 0.18 -0.04 2.12 2.32 1ohnA9 VAL 7 HG13 -0.33 -0.06 -0.04 -0.04 0.97 0.49 1ohnA9 VAL 7 HG23 0.00 0.03 0.03 -0.04 0.95 0.98 1ohnA9 HIS 8 H -0.31 -0.03 -0.45 -0.55 8.41 7.08 1ohnA9 HIS 8 HA 0.29 -0.01 0.13 -0.75 4.63 4.29 1ohnA9 HIS 8 HB2 0.06 0.14 -0.03 -0.04 3.26 3.39 1ohnA9 HIS 8 HB3 0.09 -0.01 0.04 -0.04 3.20 3.28 1ohnA9 HIS 8 HD2 -0.02 0.13 -0.28 -0.04 6.97 6.76 1ohnA9 HIS 8 HE1 -0.06 -0.01 -0.36 -0.04 7.75 7.27 1ohnA9 CYS 9 H 0.37 0.05 0.04 -0.55 8.50 8.40 1ohnA9 CYS 9 HA 0.14 0.14 0.59 -0.75 4.58 4.69 1ohnA9 CYS 9 HB2 0.16 -0.02 0.04 -0.04 2.97 3.11 1ohnA9 CYS 9 HB3 0.17 0.08 0.10 -0.04 2.97 3.27 1ohnA9 GLY 10 H 0.11 0.19 0.11 -0.55 8.43 8.29 1ohnA9 GLY 10 HA2 0.04 0.12 0.21 -0.51 4.01 3.88 1ohnA9 GLY 10 HA3 0.06 0.17 0.73 -0.51 4.01 4.45 1ohnA9 LYS 11 H -0.02 0.19 0.10 -0.55 8.42 8.13 1ohnA9 LYS 11 HA -0.10 0.07 0.33 -0.75 4.32 3.86 1ohnA9 LYS 11 HB2 -0.20 0.05 0.15 -0.04 1.87 1.83 1ohnA9 LYS 11 HB3 -0.10 -0.01 0.02 -0.04 1.79 1.66 1ohnA9 LYS 11 HG2 -0.18 -0.00 -0.40 -0.04 1.46 0.83 1ohnA9 LYS 11 HG3 -0.81 0.04 -0.13 -0.04 1.46 0.52 1ohnA9 LYS 11 HD2 -0.06 -0.01 -0.06 -0.04 1.69 1.52 1ohnA9 LYS 11 HD3 -0.04 0.01 -0.06 -0.04 1.68 1.55 1ohnA9 LYS 11 HE2 -0.13 0.01 -0.01 -0.04 2.99 2.82 1ohnA9 LYS 11 HE3 -0.10 -0.00 0.01 -0.04 2.99 2.86 1ohnA9 HIS 12 H 0.02 0.20 -0.53 -0.55 8.41 7.55 1ohnA9 HIS 12 HA 0.02 0.23 0.72 -0.75 4.63 4.84 1ohnA9 HIS 12 HB2 0.03 -0.09 0.18 -0.04 3.26 3.34 1ohnA9 HIS 12 HB3 0.02 0.01 0.18 -0.04 3.20 3.36 1ohnA9 HIS 12 HD2 0.03 0.05 0.05 -0.04 6.97 7.05 1ohnA9 HIS 12 HE1 0.01 0.01 -0.02 -0.04 7.75 7.71 1ohnA9 SER 13 H 0.16 0.15 0.12 -0.55 8.46 8.34 1ohnA9 SER 13 HA 0.13 0.22 0.69 -0.75 4.49 4.78 1ohnA9 SER 13 HB2 -0.00 0.00 0.00 -0.04 3.95 3.91 1ohnA9 SER 13 HB3 -0.01 0.03 0.09 -0.04 3.93 4.01 1ohnA9 CYS 14 H 0.13 -0.01 -0.01 -0.55 8.50 8.06 1ohnA9 CYS 14 HA 0.07 0.11 0.49 -0.75 4.58 4.50 1ohnA9 CYS 14 HB2 0.09 0.02 0.09 -0.04 2.97 3.13 1ohnA9 CYS 14 HB3 0.14 -0.04 0.02 -0.04 2.97 3.04 1ohnA9 THR 15 H 0.11 -0.09 -0.40 -0.55 8.28 7.36 1ohnA9 THR 15 HA 0.02 0.12 0.26 -0.75 4.39 4.04 1ohnA9 THR 15 HB 0.01 0.05 -0.22 -0.04 4.32 4.12 1ohnA9 THR 15 HG23 -0.07 0.03 -0.01 -0.04 1.22 1.13 1ohnA9 VAL 16 H -0.73 0.08 0.07 -0.55 8.24 7.11 1ohnA9 VAL 16 HA -1.10 -0.01 0.34 -0.75 4.13 2.61 1ohnA9 VAL 16 HB -1.34 0.19 0.27 -0.04 2.12 1.20 1ohnA9 VAL 16 HG13 -0.84 -0.03 0.07 -0.04 0.97 0.14 1ohnA9 VAL 16 HG23 -0.49 0.01 -0.17 -0.04 0.95 0.26 1ohnA9 ASP 17 H -0.40 0.18 0.10 -0.55 8.40 7.74 1ohnA9 ASP 17 HA -0.02 0.02 0.28 -0.75 4.63 4.15 1ohnA9 ASP 17 HB2 0.04 -0.03 0.06 -0.04 2.71 2.73 1ohnA9 ASP 17 HB3 -0.09 0.05 0.04 -0.04 2.70 2.67 1ohnA9 TRP 18 H -0.20 0.12 -0.50 -0.55 7.97 6.85 1ohnA9 TRP 18 HA -0.09 0.08 0.41 -0.75 4.62 4.26 1ohnA9 TRP 18 HB2 -0.11 -0.05 0.13 -0.04 3.23 3.15 1ohnA9 TRP 18 HB3 -0.11 0.01 0.06 -0.04 3.23 3.15 1ohnA9 TRP 18 HD1 -0.25 0.12 -0.30 -0.04 7.22 6.76 1ohnA9 TRP 18 HE1 -0.16 0.60 0.01 -0.04 10.20 10.60 1ohnA9 TRP 18 HE3 -0.09 -0.03 0.00 -0.04 7.59 7.43 1ohnA9 TRP 18 HZ2 -0.09 0.06 -0.01 -0.04 7.44 7.35 1ohnA9 TRP 18 HZ3 -0.08 -0.00 -0.00 -0.04 7.13 7.01 1ohnA9 TRP 18 HH2 -0.08 0.01 -0.01 -0.04 7.19 7.08 1ohnA9 GLY 19 H -0.20 0.29 -0.62 -0.55 8.43 7.35 1ohnA9 GLY 19 HA2 -0.35 0.14 0.29 -0.51 4.01 3.59 1ohnA9 GLY 19 HA3 -0.03 0.11 0.16 -0.51 4.01 3.75 1ohnA9 THR 20 H 0.17 0.19 -0.18 -0.55 8.28 7.91 1ohnA9 THR 20 HA 0.12 0.10 0.64 -0.75 4.39 4.49 1ohnA9 THR 20 HB 0.10 0.03 0.04 -0.04 4.32 4.44 1ohnA9 THR 20 HG23 0.22 0.02 0.04 -0.04 1.22 1.46 1ohnA9 ALA 21 H 0.01 0.30 -0.04 -0.55 8.40 8.12 1ohnA9 ALA 21 HA -0.08 0.07 0.59 -0.75 4.34 4.16 1ohnA9 ALA 21 HB3 -0.08 0.04 0.14 -0.04 1.41 1.46 1ohnA9 ILE 22 H -0.27 0.48 -0.08 -0.55 8.25 7.84 1ohnA9 ILE 22 HA -0.45 -0.01 0.41 -0.75 4.18 3.38 1ohnA9 ILE 22 HB -0.32 0.12 0.03 -0.04 1.89 1.68 1ohnA9 ILE 22 HG12 -1.00 0.05 -0.13 -0.04 1.49 0.38 1ohnA9 ILE 22 HG13 -1.64 0.15 -0.06 -0.04 1.21 -0.37 1ohnA9 ILE 22 HG23 -0.35 0.03 -0.06 -0.04 0.93 0.50 1ohnA9 ILE 22 HD13 -1.23 -0.03 -0.03 -0.04 0.88 -0.45 1ohnA9 GLY 23 H -0.09 0.44 -0.27 -0.55 8.43 7.97 1ohnA9 GLY 23 HA2 -0.00 0.10 0.33 -0.51 4.01 3.92 1ohnA9 GLY 23 HA3 -0.05 0.01 0.42 -0.51 4.01 3.88 1ohnA9 ASN 24 H -0.06 0.52 -0.11 -0.55 8.53 8.33 1ohnA9 ASN 24 HA 0.04 0.02 0.49 -0.75 4.76 4.55 1ohnA9 ASN 24 HB2 0.03 0.06 0.17 -0.04 2.88 3.10 1ohnA9 ASN 24 HB3 -0.06 0.08 0.23 -0.04 2.79 2.99 1ohnA9 ASN 24 HD21 0.19 -0.00 -0.01 -0.04 7.03 7.17 1ohnA9 ASN 24 HD22 0.33 -0.01 -0.03 -0.04 7.74 8.00 1ohnA9 ILE 25 H -0.34 0.66 -0.03 -0.55 8.25 7.98 1ohnA9 ILE 25 HA -0.54 -0.01 0.53 -0.75 4.18 3.40 1ohnA9 ILE 25 HB -0.51 0.13 0.19 -0.04 1.89 1.65 1ohnA9 ILE 25 HG12 -2.59 -0.10 0.06 -0.04 1.49 -1.18 1ohnA9 ILE 25 HG13 -1.33 0.07 0.07 -0.04 1.21 -0.02 1ohnA9 ILE 25 HG23 -0.44 -0.03 -0.07 -0.04 0.93 0.36 1ohnA9 ILE 25 HD13 -0.71 -0.02 -0.09 -0.04 0.88 0.02 1ohnA9 GLY 26 H -0.15 0.65 -0.11 -0.55 8.43 8.27 1ohnA9 GLY 26 HA2 -0.05 0.10 0.32 -0.51 4.01 3.88 1ohnA9 GLY 26 HA3 -0.02 -0.01 0.37 -0.51 4.01 3.83 1ohnA9 ASN 27 H 0.02 0.62 -0.10 -0.55 8.53 8.52 1ohnA9 ASN 27 HA 0.05 0.02 0.49 -0.75 4.76 4.57 1ohnA9 ASN 27 HB2 0.04 0.04 0.14 -0.04 2.88 3.06 1ohnA9 ASN 27 HB3 0.08 0.11 0.20 -0.04 2.79 3.13 1ohnA9 ASN 27 HD21 0.03 -0.01 0.05 -0.04 7.03 7.06 1ohnA9 ASN 27 HD22 0.03 -0.01 0.01 -0.04 7.74 7.73 1ohnA9 ASN 28 H 0.21 0.52 -0.13 -0.55 8.53 8.58 1ohnA9 ASN 28 HA 0.15 0.05 0.57 -0.75 4.76 4.78 1ohnA9 ASN 28 HB2 0.71 0.11 0.19 -0.04 2.88 3.85 1ohnA9 ASN 28 HB3 0.51 -0.05 0.05 -0.04 2.79 3.26 1ohnA9 ASN 28 HD21 0.35 0.52 0.13 -0.04 7.03 7.98 1ohnA9 ASN 28 HD22 0.24 -0.06 0.01 -0.04 7.74 7.88 1ohnA9 ALA 29 H 0.30 0.67 -0.02 -0.55 8.40 8.80 1ohnA9 ALA 29 HA 0.61 -0.05 0.55 -0.75 4.34 4.69 1ohnA9 ALA 29 HB3 0.15 0.03 0.08 -0.04 1.41 1.64 1ohnA9 ALA 30 H 0.12 0.57 -0.15 -0.55 8.40 8.39 1ohnA9 ALA 30 HA 0.07 0.00 0.46 -0.75 4.34 4.12 1ohnA9 ALA 30 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 1ohnA9 ALA 31 H 0.07 0.23 -0.32 -0.55 8.40 7.83 1ohnA9 ALA 31 HA -0.02 0.07 0.54 -0.75 4.34 4.17 1ohnA9 ALA 31 HB3 -0.02 0.01 0.13 -0.04 1.41 1.48 1ohnA9 ASN 32 H -0.09 0.53 0.04 -0.55 8.53 8.46 1ohnA9 ASN 32 HA -0.34 0.18 0.77 -0.75 4.76 4.62 1ohnA9 ASN 32 HB2 -0.51 -0.03 -0.13 -0.04 2.88 2.18 1ohnA9 ASN 32 HB3 -1.30 0.05 0.04 -0.04 2.79 1.54 1ohnA9 ASN 32 HD21 -2.79 -0.02 -0.07 -0.04 7.03 4.11 1ohnA9 ASN 32 HD22 -0.80 -0.02 -0.01 -0.04 7.74 6.86 1ohnA9 TRP 33 H 0.10 0.39 0.17 -0.55 7.97 8.09 1ohnA9 TRP 33 HA 0.01 0.16 0.79 -0.75 4.62 4.83 1ohnA9 TRP 33 HB2 0.05 -0.01 0.19 -0.04 3.23 3.42 1ohnA9 TRP 33 HB3 0.03 0.01 0.30 -0.04 3.23 3.53 1ohnA9 TRP 33 HD1 0.01 0.04 -0.10 -0.04 7.22 7.13 1ohnA9 TRP 33 HE1 -0.01 -0.01 -0.15 -0.04 10.20 9.99 1ohnA9 TRP 33 HE3 0.12 0.03 -0.23 -0.04 7.59 7.47 1ohnA9 TRP 33 HZ2 -0.09 0.02 -0.09 -0.04 7.44 7.23 1ohnA9 TRP 33 HZ3 0.10 -0.03 -0.12 -0.04 7.13 7.04 1ohnA9 TRP 33 HH2 -0.29 0.00 -0.07 -0.04 7.19 6.79 1ohnA9 ALA 34 H 0.08 0.22 0.02 -0.55 8.40 8.17 1ohnA9 ALA 34 HA 0.09 0.04 0.29 -0.75 4.34 4.00 1ohnA9 ALA 34 HB3 0.04 0.05 0.10 -0.04 1.41 1.55 1ohnA9 THR 35 H 0.09 0.06 -0.65 -0.55 8.28 7.23 1ohnA9 THR 35 HA 0.04 0.07 0.50 -0.75 4.39 4.25 1ohnA9 THR 35 HB 0.05 0.03 0.06 -0.04 4.32 4.42 1ohnA9 THR 35 HG23 0.03 -0.00 -0.01 -0.04 1.22 1.20 1ohnA9 GLY 36 H 0.10 0.30 -0.13 -0.55 8.43 8.15 1ohnA9 GLY 36 HA2 0.04 0.13 0.65 -0.51 4.01 4.32 1ohnA9 GLY 36 HA3 0.04 0.04 0.16 -0.51 4.01 3.74 1ohnA9 GLY 37 H 0.12 0.44 0.23 -0.55 8.43 8.68 1ohnA9 GLY 37 HA2 0.01 0.04 0.46 -0.51 4.01 4.01 1ohnA9 GLY 37 HA3 0.05 -0.05 0.34 -0.51 4.01 3.84 1ohnA9 ASN 38 H 0.04 0.06 -0.53 -0.55 8.53 7.56 1ohnA9 ASN 38 HA -0.05 0.03 0.54 -0.75 4.76 4.52 1ohnA9 ASN 38 HB2 -0.02 0.06 -0.20 -0.04 2.88 2.68 1ohnA9 ASN 38 HB3 0.00 0.00 -0.00 -0.04 2.79 2.75 1ohnA9 ASN 38 HD21 0.00 0.00 -0.03 -0.04 7.03 6.96 1ohnA9 ASN 38 HD22 -0.00 -0.03 -0.06 -0.04 7.74 7.61 1ohnA9 ALA 39 H 0.06 0.04 0.06 -0.55 8.40 8.01 1ohnA9 ALA 39 HA -0.07 0.09 0.29 -0.75 4.34 3.90 1ohnA9 ALA 39 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 1ohnA9 GLY 40 H -0.34 0.28 0.15 -0.55 8.43 7.98 1ohnA9 GLY 40 HA2 -0.52 0.12 0.33 -0.51 4.01 3.43 1ohnA9 GLY 40 HA3 -2.18 -0.02 0.27 -0.51 4.01 1.57 1ohnA9 TRP 41 H -0.53 0.03 0.08 -0.55 7.97 7.01 1ohnA9 TRP 41 HA -0.46 0.21 0.52 -0.75 4.62 4.14 1ohnA9 TRP 41 HB2 -0.71 0.02 0.05 -0.04 3.23 2.55 1ohnA9 TRP 41 HB3 -0.26 0.00 0.17 -0.04 3.23 3.10 1ohnA9 TRP 41 HD1 -0.16 0.35 -0.09 -0.04 7.22 7.28 1ohnA9 TRP 41 HE1 -0.05 0.02 -0.11 -0.04 10.20 10.02 1ohnA9 TRP 41 HE3 0.18 0.02 0.05 -0.04 7.59 7.79 1ohnA9 TRP 41 HZ2 0.01 0.00 -0.03 -0.04 7.44 7.37 1ohnA9 TRP 41 HZ3 0.10 0.06 -0.09 -0.04 7.13 7.16 1ohnA9 TRP 41 HH2 0.04 0.00 -0.06 -0.04 7.19 7.13 1ohnA9 ASN 42 H -0.60 0.01 0.09 -0.55 8.53 7.49 1ohnA9 ASN 42 HA -0.51 -0.04 0.31 -0.75 4.76 3.76 1ohnA9 ASN 42 HB2 -0.15 0.27 0.28 -0.04 2.88 3.23 1ohnA9 ASN 42 HB3 -0.19 -0.10 0.12 -0.04 2.79 2.58 1ohnA9 ASN 42 HD21 -0.41 -0.06 0.05 -0.04 7.03 6.58 1ohnA9 ASN 42 HD22 -0.38 0.02 0.00 -0.04 7.74 7.34 1ohnA9 LYS 43 H -0.16 0.08 0.01 -0.55 8.42 7.80 1ohnA9 LYS 43 HA 0.07 0.13 0.24 -0.75 4.32 4.01 1ohnA9 LYS 43 HB2 -0.02 0.01 0.07 -0.04 1.87 1.89 1ohnA9 LYS 43 HB3 0.02 0.05 0.05 -0.04 1.79 1.87 1ohnA9 LYS 43 HG2 0.03 0.04 -0.04 -0.04 1.46 1.46 1ohnA9 LYS 43 HG3 -0.12 -0.06 0.02 -0.04 1.46 1.26 1ohnA9 LYS 43 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 1ohnA9 LYS 43 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 1ohnA9 LYS 43 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1ohnA9 LYS 43 HE3 0.03 0.02 0.02 -0.04 2.99 3.02