============================================================================= 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 18.648 3.209 -1.888 -99.200 -91.000 TYR 3 0.840 16.786 -0.685 -6.869 -99.200 -91.000 HIS 8 0.900 10.757 0.905 -2.417 -99.200 -91.000 HIS 12 0.900 11.024 -2.460 14.128 -99.200 -91.000 TRP 18 1.040 2.532 -0.950 -1.795 -99.200 -91.000 TRP6 18 1.020 1.950 -2.815 -0.401 -99.200 -91.000 TRP 33 1.040 -17.191 -0.320 4.546 -99.200 -91.000 TRP6 33 1.020 -17.215 2.069 4.756 -99.200 -91.000 TRP 41 1.040 -7.835 -4.411 0.074 -99.200 -91.000 TRP6 41 1.020 -9.235 -5.050 -1.761 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohnA10 LYS 1 HA -0.20 -0.10 0.19 -0.75 4.32 3.45 1ohnA10 LYS 1 HB2 -0.45 -0.08 -0.01 -0.04 1.87 1.29 1ohnA10 LYS 1 HB3 -0.13 -0.02 0.02 -0.04 1.79 1.61 1ohnA10 LYS 1 HG2 0.04 0.08 -0.01 -0.04 1.46 1.53 1ohnA10 LYS 1 HG3 0.07 -0.00 -0.21 -0.04 1.46 1.27 1ohnA10 LYS 1 HD2 0.00 -0.07 -0.09 -0.04 1.69 1.49 1ohnA10 LYS 1 HD3 0.05 0.12 -0.36 -0.04 1.68 1.45 1ohnA10 LYS 1 HE2 0.25 0.13 -0.04 -0.04 2.99 3.28 1ohnA10 LYS 1 HE3 0.05 -0.09 -0.04 -0.04 2.99 2.87 1ohnA10 TYR 2 H -0.59 0.01 0.03 -0.55 8.29 7.19 1ohnA10 TYR 2 HA 0.10 -0.03 0.23 -0.75 4.56 4.11 1ohnA10 TYR 2 HB2 -0.26 0.21 -0.40 -0.04 3.06 2.57 1ohnA10 TYR 2 HB3 -0.40 -0.20 0.12 -0.04 2.98 2.45 1ohnA10 TYR 2 HD2 0.02 0.13 -0.01 -0.04 7.15 7.24 1ohnA10 TYR 2 HE2 0.01 0.01 0.01 -0.04 6.85 6.84 1ohnA10 TYR 3 H -0.46 0.06 0.11 -0.55 8.29 7.44 1ohnA10 TYR 3 HA 0.13 0.21 0.68 -0.75 4.56 4.82 1ohnA10 TYR 3 HB2 0.03 -0.06 0.11 -0.04 3.06 3.09 1ohnA10 TYR 3 HB3 0.06 0.06 -0.13 -0.04 2.98 2.93 1ohnA10 TYR 3 HD2 0.04 -0.03 -0.08 -0.04 7.15 7.04 1ohnA10 TYR 3 HE2 -0.09 0.01 -0.01 -0.04 6.85 6.72 1ohnA10 GLY 4 H 0.24 0.11 0.15 -0.55 8.43 8.39 1ohnA10 GLY 4 HA2 0.05 -0.00 0.28 -0.51 4.01 3.82 1ohnA10 GLY 4 HA3 0.12 0.06 0.35 -0.51 4.01 4.03 1ohnA10 ASN 5 H -0.03 0.10 0.20 -0.55 8.53 8.26 1ohnA10 ASN 5 HA -0.04 0.05 0.53 -0.75 4.76 4.54 1ohnA10 ASN 5 HB2 -0.03 0.02 0.15 -0.04 2.88 2.98 1ohnA10 ASN 5 HB3 -0.06 -0.06 0.22 -0.04 2.79 2.85 1ohnA10 ASN 5 HD21 -0.06 -0.03 0.04 -0.04 7.03 6.94 1ohnA10 ASN 5 HD22 -0.09 0.03 -0.02 -0.04 7.74 7.63 1ohnA10 GLY 6 H -0.13 0.04 0.13 -0.55 8.43 7.92 1ohnA10 GLY 6 HA2 -0.10 0.03 0.24 -0.51 4.01 3.67 1ohnA10 GLY 6 HA3 -0.07 0.31 0.69 -0.51 4.01 4.43 1ohnA10 VAL 7 H -0.36 0.13 0.01 -0.55 8.24 7.47 1ohnA10 VAL 7 HA -0.24 0.09 0.42 -0.75 4.13 3.64 1ohnA10 VAL 7 HB -0.72 0.12 0.07 -0.04 2.12 1.55 1ohnA10 VAL 7 HG13 -0.58 -0.00 0.07 -0.04 0.97 0.42 1ohnA10 VAL 7 HG23 -0.64 -0.04 0.04 -0.04 0.95 0.27 1ohnA10 HIS 8 H -0.37 0.05 -0.50 -0.55 8.41 7.04 1ohnA10 HIS 8 HA 0.01 0.21 0.16 -0.75 4.63 4.26 1ohnA10 HIS 8 HB2 -0.07 -0.01 -0.13 -0.04 3.26 3.02 1ohnA10 HIS 8 HB3 -0.03 0.02 0.02 -0.04 3.20 3.16 1ohnA10 HIS 8 HD2 -0.15 0.23 -0.16 -0.04 6.97 6.84 1ohnA10 HIS 8 HE1 0.02 -0.05 -0.20 -0.04 7.75 7.48 1ohnA10 CYS 9 H -0.01 0.16 -0.58 -0.55 8.50 7.53 1ohnA10 CYS 9 HA 0.03 0.22 0.59 -0.75 4.58 4.67 1ohnA10 CYS 9 HB2 -0.03 0.07 0.01 -0.04 2.97 2.97 1ohnA10 CYS 9 HB3 -0.01 0.11 0.08 -0.04 2.97 3.10 1ohnA10 GLY 10 H 0.00 0.63 0.21 -0.55 8.43 8.72 1ohnA10 GLY 10 HA2 -0.01 -0.07 0.41 -0.51 4.01 3.83 1ohnA10 GLY 10 HA3 -0.02 0.15 0.51 -0.51 4.01 4.14 1ohnA10 LYS 11 H -0.08 0.14 0.12 -0.55 8.42 8.04 1ohnA10 LYS 11 HA -0.19 0.10 0.33 -0.75 4.32 3.81 1ohnA10 LYS 11 HB2 -0.26 -0.04 0.10 -0.04 1.87 1.62 1ohnA10 LYS 11 HB3 -0.46 0.04 0.07 -0.04 1.79 1.41 1ohnA10 LYS 11 HG2 -0.11 0.04 0.04 -0.04 1.46 1.39 1ohnA10 LYS 11 HG3 -0.08 -0.03 0.08 -0.04 1.46 1.39 1ohnA10 LYS 11 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.63 1ohnA10 LYS 11 HD3 -0.08 0.01 0.03 -0.04 1.68 1.60 1ohnA10 LYS 11 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 1ohnA10 LYS 11 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 1ohnA10 HIS 12 H -0.08 -0.07 -0.39 -0.55 8.41 7.33 1ohnA10 HIS 12 HA 0.01 0.19 0.69 -0.75 4.63 4.76 1ohnA10 HIS 12 HB2 0.01 -0.11 0.08 -0.04 3.26 3.21 1ohnA10 HIS 12 HB3 0.01 0.04 0.02 -0.04 3.20 3.22 1ohnA10 HIS 12 HD2 0.01 -0.03 -0.06 -0.04 6.97 6.84 1ohnA10 HIS 12 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.68 1ohnA10 SER 13 H 0.12 0.02 0.06 -0.55 8.46 8.11 1ohnA10 SER 13 HA 0.06 0.07 0.41 -0.75 4.49 4.28 1ohnA10 SER 13 HB2 0.04 -0.06 0.17 -0.04 3.95 4.06 1ohnA10 SER 13 HB3 0.04 0.10 0.04 -0.04 3.93 4.07 1ohnA10 CYS 14 H 0.05 0.23 0.30 -0.55 8.50 8.53 1ohnA10 CYS 14 HA 0.02 0.13 0.68 -0.75 4.58 4.65 1ohnA10 CYS 14 HB2 0.00 0.10 -0.35 -0.04 2.97 2.68 1ohnA10 CYS 14 HB3 0.01 0.00 -0.02 -0.04 2.97 2.92 1ohnA10 THR 15 H -0.02 0.28 0.11 -0.55 8.28 8.10 1ohnA10 THR 15 HA -0.07 0.10 0.50 -0.75 4.39 4.16 1ohnA10 THR 15 HB 0.06 0.09 -0.11 -0.04 4.32 4.32 1ohnA10 THR 15 HG23 -0.14 0.03 -0.14 -0.04 1.22 0.93 1ohnA10 VAL 16 H -0.60 0.17 0.22 -0.55 8.24 7.47 1ohnA10 VAL 16 HA -0.32 0.47 0.92 -0.75 4.13 4.44 1ohnA10 VAL 16 HB -2.41 -0.09 -0.00 -0.04 2.12 -0.43 1ohnA10 VAL 16 HG13 -0.32 0.01 0.00 -0.04 0.97 0.63 1ohnA10 VAL 16 HG23 -0.78 0.04 -0.17 -0.04 0.95 -0.01 1ohnA10 ASP 17 H -0.09 0.37 0.16 -0.55 8.40 8.29 1ohnA10 ASP 17 HA -0.05 0.09 0.70 -0.75 4.63 4.62 1ohnA10 ASP 17 HB2 0.16 0.14 0.15 -0.04 2.71 3.12 1ohnA10 ASP 17 HB3 0.08 -0.02 0.20 -0.04 2.70 2.91 1ohnA10 TRP 18 H 0.25 0.64 -0.12 -0.55 7.97 8.19 1ohnA10 TRP 18 HA 0.00 0.16 0.74 -0.75 4.62 4.77 1ohnA10 TRP 18 HB2 0.01 -0.05 0.10 -0.04 3.23 3.26 1ohnA10 TRP 18 HB3 0.01 0.06 -0.23 -0.04 3.23 3.03 1ohnA10 TRP 18 HD1 -0.04 0.02 0.00 -0.04 7.22 7.16 1ohnA10 TRP 18 HE1 -0.03 0.05 0.08 -0.04 10.20 10.26 1ohnA10 TRP 18 HE3 0.04 -0.02 -0.05 -0.04 7.59 7.51 1ohnA10 TRP 18 HZ2 0.01 0.14 0.01 -0.04 7.44 7.56 1ohnA10 TRP 18 HZ3 0.04 -0.01 -0.05 -0.04 7.13 7.07 1ohnA10 TRP 18 HH2 0.03 0.03 -0.04 -0.04 7.19 7.17 1ohnA10 GLY 19 H 0.25 0.22 0.15 -0.55 8.43 8.50 1ohnA10 GLY 19 HA2 0.07 0.14 0.35 -0.51 4.01 4.07 1ohnA10 GLY 19 HA3 0.04 0.10 0.23 -0.51 4.01 3.88 1ohnA10 THR 20 H 0.05 0.12 -0.17 -0.55 8.28 7.73 1ohnA10 THR 20 HA -0.03 0.12 0.61 -0.75 4.39 4.33 1ohnA10 THR 20 HB -0.01 0.05 0.02 -0.04 4.32 4.35 1ohnA10 THR 20 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1ohnA10 ALA 21 H 0.01 0.20 -0.08 -0.55 8.40 7.98 1ohnA10 ALA 21 HA -0.05 0.07 0.58 -0.75 4.34 4.19 1ohnA10 ALA 21 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 1ohnA10 ILE 22 H -0.21 0.51 -0.08 -0.55 8.25 7.92 1ohnA10 ILE 22 HA -0.37 0.04 0.47 -0.75 4.18 3.56 1ohnA10 ILE 22 HB -0.31 0.07 0.08 -0.04 1.89 1.69 1ohnA10 ILE 22 HG12 -1.05 0.05 -0.07 -0.04 1.49 0.39 1ohnA10 ILE 22 HG13 -1.42 0.01 -0.05 -0.04 1.21 -0.28 1ohnA10 ILE 22 HG23 -0.31 0.02 -0.02 -0.04 0.93 0.58 1ohnA10 ILE 22 HD13 -1.42 0.00 -0.03 -0.04 0.88 -0.61 1ohnA10 GLY 23 H -0.14 0.42 -0.18 -0.55 8.43 7.98 1ohnA10 GLY 23 HA2 -0.10 0.07 0.34 -0.51 4.01 3.81 1ohnA10 GLY 23 HA3 -0.14 0.05 0.46 -0.51 4.01 3.88 1ohnA10 ASN 24 H -0.12 0.54 -0.13 -0.55 8.53 8.27 1ohnA10 ASN 24 HA -0.12 0.02 0.49 -0.75 4.76 4.39 1ohnA10 ASN 24 HB2 -0.08 0.03 0.14 -0.04 2.88 2.93 1ohnA10 ASN 24 HB3 -0.11 0.09 0.19 -0.04 2.79 2.93 1ohnA10 ASN 24 HD21 -0.06 0.00 0.03 -0.04 7.03 6.96 1ohnA10 ASN 24 HD22 -0.06 -0.00 -0.01 -0.04 7.74 7.63 1ohnA10 ILE 25 H -0.27 0.57 -0.16 -0.55 8.25 7.84 1ohnA10 ILE 25 HA -0.73 -0.02 0.46 -0.75 4.18 3.13 1ohnA10 ILE 25 HB -0.41 0.15 0.24 -0.04 1.89 1.83 1ohnA10 ILE 25 HG12 -1.25 -0.05 0.03 -0.04 1.49 0.18 1ohnA10 ILE 25 HG13 -0.38 -0.02 0.03 -0.04 1.21 0.80 1ohnA10 ILE 25 HG23 -0.91 0.01 -0.04 -0.04 0.93 -0.05 1ohnA10 ILE 25 HD13 0.09 -0.01 -0.09 -0.04 0.88 0.84 1ohnA10 GLY 26 H -0.31 0.65 -0.14 -0.55 8.43 8.09 1ohnA10 GLY 26 HA2 -0.21 0.16 0.22 -0.51 4.01 3.66 1ohnA10 GLY 26 HA3 -0.28 -0.10 -0.07 -0.51 4.01 3.04 1ohnA10 ASN 27 H -0.18 0.60 -0.11 -0.55 8.53 8.29 1ohnA10 ASN 27 HA -0.10 0.03 0.47 -0.75 4.76 4.40 1ohnA10 ASN 27 HB2 -0.10 0.04 0.12 -0.04 2.88 2.90 1ohnA10 ASN 27 HB3 -0.12 0.10 0.16 -0.04 2.79 2.89 1ohnA10 ASN 27 HD21 -0.07 0.03 -0.08 -0.04 7.03 6.86 1ohnA10 ASN 27 HD22 -0.04 -0.02 -0.06 -0.04 7.74 7.58 1ohnA10 ASN 28 H -0.24 0.58 -0.23 -0.55 8.53 8.09 1ohnA10 ASN 28 HA -0.10 0.02 0.58 -0.75 4.76 4.51 1ohnA10 ASN 28 HB2 -0.19 0.05 0.07 -0.04 2.88 2.77 1ohnA10 ASN 28 HB3 -0.42 0.09 0.11 -0.04 2.79 2.53 1ohnA10 ASN 28 HD21 -0.23 0.05 -0.22 -0.04 7.03 6.59 1ohnA10 ASN 28 HD22 0.07 -0.02 -0.12 -0.04 7.74 7.63 1ohnA10 ALA 29 H -0.34 0.66 -0.10 -0.55 8.40 8.07 1ohnA10 ALA 29 HA -0.21 0.02 0.47 -0.75 4.34 3.87 1ohnA10 ALA 29 HB3 -0.37 0.00 0.05 -0.04 1.41 1.05 1ohnA10 ALA 30 H -0.16 0.48 -0.26 -0.55 8.40 7.91 1ohnA10 ALA 30 HA -0.01 0.07 0.44 -0.75 4.34 4.08 1ohnA10 ALA 30 HB3 -0.05 0.01 0.12 -0.04 1.41 1.44 1ohnA10 ALA 31 H -0.02 0.29 -0.24 -0.55 8.40 7.89 1ohnA10 ALA 31 HA 0.06 0.12 0.63 -0.75 4.34 4.39 1ohnA10 ALA 31 HB3 0.00 -0.02 0.07 -0.04 1.41 1.42 1ohnA10 ASN 32 H 0.07 0.56 0.12 -0.55 8.53 8.74 1ohnA10 ASN 32 HA 0.12 0.14 0.75 -0.75 4.76 5.02 1ohnA10 ASN 32 HB2 0.05 -0.01 -0.13 -0.04 2.88 2.75 1ohnA10 ASN 32 HB3 0.06 0.07 0.03 -0.04 2.79 2.90 1ohnA10 ASN 32 HD21 0.06 0.08 0.08 -0.04 7.03 7.21 1ohnA10 ASN 32 HD22 0.07 -0.04 0.06 -0.04 7.74 7.79 1ohnA10 TRP 33 H 0.21 0.31 0.08 -0.55 7.97 8.02 1ohnA10 TRP 33 HA 0.01 0.21 0.53 -0.75 4.62 4.61 1ohnA10 TRP 33 HB2 0.01 0.06 -0.30 -0.04 3.23 2.96 1ohnA10 TRP 33 HB3 0.03 -0.06 0.14 -0.04 3.23 3.30 1ohnA10 TRP 33 HD1 0.03 -0.14 -0.22 -0.04 7.22 6.85 1ohnA10 TRP 33 HE1 0.02 0.05 -0.18 -0.04 10.20 10.05 1ohnA10 TRP 33 HE3 -0.01 0.09 -0.00 -0.04 7.59 7.63 1ohnA10 TRP 33 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.37 1ohnA10 TRP 33 HZ3 -0.01 0.03 0.06 -0.04 7.13 7.16 1ohnA10 TRP 33 HH2 -0.01 -0.02 0.03 -0.04 7.19 7.15 1ohnA10 ALA 34 H 0.26 0.70 0.08 -0.55 8.40 8.90 1ohnA10 ALA 34 HA 0.20 0.07 0.31 -0.75 4.34 4.17 1ohnA10 ALA 34 HB3 0.37 0.02 -0.07 -0.04 1.41 1.69 1ohnA10 THR 35 H 0.30 0.10 -0.22 -0.55 8.28 7.91 1ohnA10 THR 35 HA 0.29 0.01 0.20 -0.75 4.39 4.14 1ohnA10 THR 35 HB 0.11 0.01 0.14 -0.04 4.32 4.54 1ohnA10 THR 35 HG23 0.10 -0.02 -0.09 -0.04 1.22 1.16 1ohnA10 GLY 36 H 0.02 0.36 -0.63 -0.55 8.43 7.63 1ohnA10 GLY 36 HA2 -0.05 0.11 0.48 -0.51 4.01 4.03 1ohnA10 GLY 36 HA3 -0.04 0.10 0.64 -0.51 4.01 4.20 1ohnA10 GLY 37 H -0.58 0.29 0.21 -0.55 8.43 7.81 1ohnA10 GLY 37 HA2 -2.65 0.08 0.34 -0.51 4.01 1.27 1ohnA10 GLY 37 HA3 -1.61 0.16 0.32 -0.51 4.01 2.37 1ohnA10 ASN 38 H -0.39 0.27 -0.61 -0.55 8.53 7.25 1ohnA10 ASN 38 HA -0.22 0.15 0.66 -0.75 4.76 4.59 1ohnA10 ASN 38 HB2 -0.15 0.08 -0.08 -0.04 2.88 2.69 1ohnA10 ASN 38 HB3 -0.13 0.04 0.04 -0.04 2.79 2.70 1ohnA10 ASN 38 HD21 -0.05 0.02 -0.00 -0.04 7.03 6.96 1ohnA10 ASN 38 HD22 -0.04 -0.04 -0.02 -0.04 7.74 7.61 1ohnA10 ALA 39 H -0.24 0.26 -0.13 -0.55 8.40 7.75 1ohnA10 ALA 39 HA -0.18 0.04 0.30 -0.75 4.34 3.75 1ohnA10 ALA 39 HB3 -0.11 0.03 0.02 -0.04 1.41 1.31 1ohnA10 GLY 40 H -0.25 0.06 -0.48 -0.55 8.43 7.23 1ohnA10 GLY 40 HA2 -0.18 0.17 0.38 -0.51 4.01 3.87 1ohnA10 GLY 40 HA3 -0.38 -0.01 0.02 -0.51 4.01 3.13 1ohnA10 TRP 41 H 0.09 0.31 0.01 -0.55 7.97 7.83 1ohnA10 TRP 41 HA -0.12 0.14 0.81 -0.75 4.62 4.70 1ohnA10 TRP 41 HB2 -0.06 0.07 0.13 -0.04 3.23 3.33 1ohnA10 TRP 41 HB3 -0.10 0.05 -0.01 -0.04 3.23 3.13 1ohnA10 TRP 41 HD1 -0.12 0.35 0.19 -0.04 7.22 7.60 1ohnA10 TRP 41 HE1 -0.11 0.00 0.01 -0.04 10.20 10.06 1ohnA10 TRP 41 HE3 -0.04 0.11 0.02 -0.04 7.59 7.63 1ohnA10 TRP 41 HZ2 -0.05 -0.01 -0.01 -0.04 7.44 7.33 1ohnA10 TRP 41 HZ3 -0.02 -0.01 -0.03 -0.04 7.13 7.03 1ohnA10 TRP 41 HH2 -0.02 -0.01 -0.02 -0.04 7.19 7.10 1ohnA10 ASN 42 H 0.11 0.08 0.14 -0.55 8.53 8.31 1ohnA10 ASN 42 HA 0.05 0.14 0.69 -0.75 4.76 4.89 1ohnA10 ASN 42 HB2 0.04 -0.02 0.08 -0.04 2.88 2.93 1ohnA10 ASN 42 HB3 -0.08 0.04 0.14 -0.04 2.79 2.85 1ohnA10 ASN 42 HD21 0.05 0.04 -0.37 -0.04 7.03 6.71 1ohnA10 ASN 42 HD22 0.16 -0.00 -0.10 -0.04 7.74 7.76 1ohnA10 LYS 43 H 0.06 0.10 -0.01 -0.55 8.42 8.02 1ohnA10 LYS 43 HA -0.10 0.06 0.24 -0.75 4.32 3.78 1ohnA10 LYS 43 HB2 -0.01 0.01 -0.01 -0.04 1.87 1.82 1ohnA10 LYS 43 HB3 -0.06 0.09 -0.02 -0.04 1.79 1.75 1ohnA10 LYS 43 HG2 0.02 0.12 -0.72 -0.04 1.46 0.83 1ohnA10 LYS 43 HG3 0.02 -0.04 -0.17 -0.04 1.46 1.23 1ohnA10 LYS 43 HD2 -0.01 0.02 -0.11 -0.04 1.69 1.54 1ohnA10 LYS 43 HD3 -0.01 -0.04 -0.08 -0.04 1.68 1.50 1ohnA10 LYS 43 HE2 -0.07 -0.03 -0.19 -0.04 2.99 2.66 1ohnA10 LYS 43 HE3 -0.06 -0.00 -0.30 -0.04 2.99 2.59