============================================================================= 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 12.405 -1.259 7.461 -99.200 -91.000 TYR 3 0.840 15.239 4.913 1.801 -99.200 -91.000 HIS 8 0.900 9.394 4.677 -3.981 -99.200 -91.000 HIS 12 0.900 8.823 -9.225 -4.828 -99.200 -91.000 TRP 18 1.040 4.031 -0.406 1.091 -99.200 -91.000 TRP6 18 1.020 3.622 0.743 3.155 -99.200 -91.000 TRP 33 1.040 -13.692 0.252 4.755 -99.200 -91.000 TRP6 33 1.020 -13.582 -2.138 5.044 -99.200 -91.000 TRP 41 1.040 -8.680 -1.893 4.799 -99.200 -91.000 TRP6 41 1.020 -9.401 -2.784 2.698 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohnA2 LYS 1 HA -0.65 -0.03 0.12 -0.75 4.32 3.00 1ohnA2 LYS 1 HB2 -0.74 -0.04 0.03 -0.04 1.87 1.08 1ohnA2 LYS 1 HB3 -0.36 -0.04 -0.03 -0.04 1.79 1.31 1ohnA2 LYS 1 HG2 -0.34 0.09 -0.51 -0.04 1.46 0.66 1ohnA2 LYS 1 HG3 -0.27 -0.11 -0.54 -0.04 1.46 0.51 1ohnA2 LYS 1 HD2 -0.19 -0.11 -0.26 -0.04 1.69 1.08 1ohnA2 LYS 1 HD3 -0.19 -0.14 -0.70 -0.04 1.68 0.62 1ohnA2 LYS 1 HE2 -0.10 0.02 0.07 -0.04 2.99 2.93 1ohnA2 LYS 1 HE3 -0.06 0.32 -0.05 -0.04 2.99 3.15 1ohnA2 TYR 2 H -1.34 0.08 0.06 -0.55 8.29 6.54 1ohnA2 TYR 2 HA -0.21 0.11 0.51 -0.75 4.56 4.22 1ohnA2 TYR 2 HB2 -0.01 0.05 -0.05 -0.04 3.06 3.01 1ohnA2 TYR 2 HB3 -0.05 0.02 0.07 -0.04 2.98 2.98 1ohnA2 TYR 2 HD2 -0.02 0.07 0.05 -0.04 7.15 7.21 1ohnA2 TYR 2 HE2 -0.02 0.02 0.02 -0.04 6.85 6.82 1ohnA2 TYR 3 H 0.11 0.12 -0.08 -0.55 8.29 7.89 1ohnA2 TYR 3 HA -0.04 0.12 0.51 -0.75 4.56 4.39 1ohnA2 TYR 3 HB2 0.00 0.13 -0.06 -0.04 3.06 3.10 1ohnA2 TYR 3 HB3 0.06 -0.08 -0.08 -0.04 2.98 2.83 1ohnA2 TYR 3 HD2 -0.01 -0.02 -0.02 -0.04 7.15 7.06 1ohnA2 TYR 3 HE2 -0.04 -0.04 -0.01 -0.04 6.85 6.72 1ohnA2 GLY 4 H -0.41 0.57 -0.21 -0.55 8.43 7.84 1ohnA2 GLY 4 HA2 -0.27 -0.37 -0.14 -0.51 4.01 2.73 1ohnA2 GLY 4 HA3 -0.21 0.23 0.39 -0.51 4.01 3.91 1ohnA2 ASN 5 H -0.15 0.44 0.18 -0.55 8.53 8.45 1ohnA2 ASN 5 HA -0.10 0.14 0.42 -0.75 4.76 4.46 1ohnA2 ASN 5 HB2 -0.07 0.00 0.10 -0.04 2.88 2.87 1ohnA2 ASN 5 HB3 -0.05 0.03 0.07 -0.04 2.79 2.81 1ohnA2 ASN 5 HD21 -0.01 0.00 0.05 -0.04 7.03 7.03 1ohnA2 ASN 5 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 1ohnA2 GLY 6 H -0.16 -0.01 -0.27 -0.55 8.43 7.45 1ohnA2 GLY 6 HA2 -0.09 0.02 0.34 -0.51 4.01 3.77 1ohnA2 GLY 6 HA3 -0.10 0.26 0.65 -0.51 4.01 4.31 1ohnA2 VAL 7 H -0.36 0.46 -0.51 -0.55 8.24 7.28 1ohnA2 VAL 7 HA -0.69 0.16 0.33 -0.75 4.13 3.19 1ohnA2 VAL 7 HB -0.43 0.10 0.12 -0.04 2.12 1.88 1ohnA2 VAL 7 HG13 -0.29 0.01 0.01 -0.04 0.97 0.66 1ohnA2 VAL 7 HG23 -0.07 0.01 -0.12 -0.04 0.95 0.74 1ohnA2 HIS 8 H -0.14 0.63 -0.49 -0.55 8.41 7.87 1ohnA2 HIS 8 HA -0.18 0.15 0.72 -0.75 4.63 4.57 1ohnA2 HIS 8 HB2 -0.06 0.19 -0.06 -0.04 3.26 3.29 1ohnA2 HIS 8 HB3 -0.06 -0.30 -0.29 -0.04 3.20 2.51 1ohnA2 HIS 8 HD2 -0.06 0.13 -0.09 -0.04 6.97 6.90 1ohnA2 HIS 8 HE1 0.02 0.03 -0.00 -0.04 7.75 7.75 1ohnA2 CYS 9 H -0.12 0.01 -0.13 -0.55 8.50 7.71 1ohnA2 CYS 9 HA -0.07 0.19 0.51 -0.75 4.58 4.46 1ohnA2 CYS 9 HB2 -0.07 -0.02 -0.08 -0.04 2.97 2.75 1ohnA2 CYS 9 HB3 -0.06 0.05 -0.24 -0.04 2.97 2.68 1ohnA2 GLY 10 H -0.15 0.02 0.07 -0.55 8.43 7.83 1ohnA2 GLY 10 HA2 -0.16 0.07 0.34 -0.51 4.01 3.75 1ohnA2 GLY 10 HA3 -0.12 0.20 0.78 -0.51 4.01 4.36 1ohnA2 LYS 11 H -0.30 -0.09 0.23 -0.55 8.42 7.70 1ohnA2 LYS 11 HA -0.07 0.26 0.78 -0.75 4.32 4.53 1ohnA2 LYS 11 HB2 -0.25 -0.03 0.08 -0.04 1.87 1.62 1ohnA2 LYS 11 HB3 0.01 0.06 0.09 -0.04 1.79 1.91 1ohnA2 LYS 11 HG2 -0.04 0.11 -0.02 -0.04 1.46 1.47 1ohnA2 LYS 11 HG3 -0.09 -0.09 -0.34 -0.04 1.46 0.89 1ohnA2 LYS 11 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.63 1ohnA2 LYS 11 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1ohnA2 LYS 11 HE2 0.05 -0.01 0.01 -0.04 2.99 2.99 1ohnA2 LYS 11 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1ohnA2 HIS 12 H -0.43 -0.28 0.21 -0.55 8.41 7.36 1ohnA2 HIS 12 HA -0.01 0.18 0.50 -0.75 4.63 4.55 1ohnA2 HIS 12 HB2 -0.00 0.03 0.03 -0.04 3.26 3.28 1ohnA2 HIS 12 HB3 -0.00 0.20 0.02 -0.04 3.20 3.37 1ohnA2 HIS 12 HD2 -0.00 0.12 -0.18 -0.04 6.97 6.85 1ohnA2 HIS 12 HE1 0.01 0.06 0.05 -0.04 7.75 7.82 1ohnA2 SER 13 H -0.22 -0.07 0.22 -0.55 8.46 7.84 1ohnA2 SER 13 HA 0.08 0.24 0.68 -0.75 4.49 4.74 1ohnA2 SER 13 HB2 0.04 0.03 0.25 -0.04 3.95 4.23 1ohnA2 SER 13 HB3 0.08 0.02 0.03 -0.04 3.93 4.03 1ohnA2 CYS 14 H 0.03 0.33 0.10 -0.55 8.50 8.41 1ohnA2 CYS 14 HA 0.01 0.07 0.13 -0.75 4.58 4.04 1ohnA2 CYS 14 HB2 0.03 0.07 0.13 -0.04 2.97 3.16 1ohnA2 CYS 14 HB3 0.05 0.05 0.12 -0.04 2.97 3.16 1ohnA2 THR 15 H -0.00 0.40 -0.62 -0.55 8.28 7.51 1ohnA2 THR 15 HA -0.24 0.14 0.52 -0.75 4.39 4.06 1ohnA2 THR 15 HB 0.02 0.05 0.09 -0.04 4.32 4.43 1ohnA2 THR 15 HG23 -0.04 0.02 -0.08 -0.04 1.22 1.09 1ohnA2 VAL 16 H -0.18 0.13 0.08 -0.55 8.24 7.72 1ohnA2 VAL 16 HA -0.21 -0.05 0.21 -0.75 4.13 3.32 1ohnA2 VAL 16 HB -1.42 0.05 0.16 -0.04 2.12 0.88 1ohnA2 VAL 16 HG13 -0.43 0.03 -0.21 -0.04 0.97 0.32 1ohnA2 VAL 16 HG23 -0.13 0.00 -0.08 -0.04 0.95 0.70 1ohnA2 ASP 17 H -0.10 0.43 -0.17 -0.55 8.40 8.02 1ohnA2 ASP 17 HA -0.06 0.02 0.48 -0.75 4.63 4.31 1ohnA2 ASP 17 HB2 -0.17 -0.11 -0.05 -0.04 2.71 2.34 1ohnA2 ASP 17 HB3 -0.16 0.31 0.10 -0.04 2.70 2.91 1ohnA2 TRP 18 H 0.03 0.58 -0.66 -0.55 7.97 7.37 1ohnA2 TRP 18 HA -0.05 0.06 0.54 -0.75 4.62 4.41 1ohnA2 TRP 18 HB2 -0.06 -0.13 0.18 -0.04 3.23 3.17 1ohnA2 TRP 18 HB3 -0.08 0.22 0.13 -0.04 3.23 3.46 1ohnA2 TRP 18 HD1 -0.09 0.08 -0.13 -0.04 7.22 7.04 1ohnA2 TRP 18 HE1 -0.10 -0.06 -0.15 -0.04 10.20 9.85 1ohnA2 TRP 18 HE3 -0.06 -0.03 0.03 -0.04 7.59 7.48 1ohnA2 TRP 18 HZ2 -0.05 -0.03 -0.01 -0.04 7.44 7.30 1ohnA2 TRP 18 HZ3 -0.03 -0.01 0.00 -0.04 7.13 7.05 1ohnA2 TRP 18 HH2 -0.03 -0.00 0.01 -0.04 7.19 7.13 1ohnA2 GLY 19 H 0.25 0.24 -0.43 -0.55 8.43 7.94 1ohnA2 GLY 19 HA2 0.08 0.04 0.26 -0.51 4.01 3.88 1ohnA2 GLY 19 HA3 0.06 0.08 0.15 -0.51 4.01 3.78 1ohnA2 THR 20 H 0.05 0.16 -0.22 -0.55 8.28 7.73 1ohnA2 THR 20 HA -0.02 0.10 0.56 -0.75 4.39 4.27 1ohnA2 THR 20 HB 0.03 0.03 0.08 -0.04 4.32 4.42 1ohnA2 THR 20 HG23 -0.00 0.02 -0.03 -0.04 1.22 1.16 1ohnA2 ALA 21 H -0.03 0.32 0.03 -0.55 8.40 8.17 1ohnA2 ALA 21 HA -0.08 0.06 0.57 -0.75 4.34 4.13 1ohnA2 ALA 21 HB3 -0.09 0.05 0.14 -0.04 1.41 1.47 1ohnA2 ILE 22 H -0.30 0.38 -0.17 -0.55 8.25 7.61 1ohnA2 ILE 22 HA -0.47 0.03 0.41 -0.75 4.18 3.39 1ohnA2 ILE 22 HB -0.31 0.09 0.00 -0.04 1.89 1.63 1ohnA2 ILE 22 HG12 -1.06 0.10 -0.13 -0.04 1.49 0.36 1ohnA2 ILE 22 HG13 -1.32 0.03 -0.09 -0.04 1.21 -0.21 1ohnA2 ILE 22 HG23 -0.33 -0.00 -0.05 -0.04 0.93 0.51 1ohnA2 ILE 22 HD13 -1.44 -0.00 -0.05 -0.04 0.88 -0.66 1ohnA2 GLY 23 H -0.15 0.42 -0.24 -0.55 8.43 7.91 1ohnA2 GLY 23 HA2 -0.08 0.07 0.35 -0.51 4.01 3.83 1ohnA2 GLY 23 HA3 -0.11 0.01 0.45 -0.51 4.01 3.84 1ohnA2 ASN 24 H -0.10 0.56 -0.05 -0.55 8.53 8.39 1ohnA2 ASN 24 HA -0.02 -0.00 0.42 -0.75 4.76 4.40 1ohnA2 ASN 24 HB2 -0.01 0.01 0.15 -0.04 2.88 3.00 1ohnA2 ASN 24 HB3 -0.05 0.10 0.21 -0.04 2.79 3.01 1ohnA2 ASN 24 HD21 0.06 -0.01 0.05 -0.04 7.03 7.09 1ohnA2 ASN 24 HD22 0.13 -0.00 0.01 -0.04 7.74 7.83 1ohnA2 ILE 25 H -0.32 0.55 -0.11 -0.55 8.25 7.82 1ohnA2 ILE 25 HA -1.69 0.00 0.42 -0.75 4.18 2.16 1ohnA2 ILE 25 HB -0.62 0.02 0.18 -0.04 1.89 1.42 1ohnA2 ILE 25 HG12 -1.11 -0.00 0.02 -0.04 1.49 0.37 1ohnA2 ILE 25 HG13 -0.40 -0.02 0.07 -0.04 1.21 0.81 1ohnA2 ILE 25 HG23 -1.26 -0.00 -0.04 -0.04 0.93 -0.41 1ohnA2 ILE 25 HD13 -0.41 -0.02 -0.13 -0.04 0.88 0.28 1ohnA2 GLY 26 H -0.37 0.66 -0.04 -0.55 8.43 8.14 1ohnA2 GLY 26 HA2 -0.19 0.08 0.34 -0.51 4.01 3.73 1ohnA2 GLY 26 HA3 -0.24 -0.01 0.30 -0.51 4.01 3.54 1ohnA2 ASN 27 H -0.11 0.66 -0.07 -0.55 8.53 8.45 1ohnA2 ASN 27 HA -0.01 0.01 0.43 -0.75 4.76 4.44 1ohnA2 ASN 27 HB2 -0.03 0.03 0.14 -0.04 2.88 2.99 1ohnA2 ASN 27 HB3 -0.00 0.07 0.19 -0.04 2.79 3.00 1ohnA2 ASN 27 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.01 1ohnA2 ASN 27 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 1ohnA2 ASN 28 H 0.07 0.52 0.01 -0.55 8.53 8.59 1ohnA2 ASN 28 HA 0.18 0.04 0.55 -0.75 4.76 4.78 1ohnA2 ASN 28 HB2 0.50 0.19 0.17 -0.04 2.88 3.70 1ohnA2 ASN 28 HB3 0.48 -0.05 0.08 -0.04 2.79 3.26 1ohnA2 ASN 28 HD21 0.16 -0.02 0.05 -0.04 7.03 7.18 1ohnA2 ASN 28 HD22 0.11 0.00 0.01 -0.04 7.74 7.82 1ohnA2 ALA 29 H 0.04 0.63 -0.12 -0.55 8.40 8.41 1ohnA2 ALA 29 HA 0.48 -0.12 0.69 -0.75 4.34 4.63 1ohnA2 ALA 29 HB3 -0.07 0.04 0.10 -0.04 1.41 1.44 1ohnA2 ALA 30 H 0.04 0.62 -0.06 -0.55 8.40 8.45 1ohnA2 ALA 30 HA 0.05 -0.01 0.34 -0.75 4.34 3.98 1ohnA2 ALA 30 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1ohnA2 ALA 31 H 0.10 0.31 -0.26 -0.55 8.40 8.00 1ohnA2 ALA 31 HA 0.06 0.03 0.52 -0.75 4.34 4.20 1ohnA2 ALA 31 HB3 0.09 0.02 0.12 -0.04 1.41 1.61 1ohnA2 ASN 32 H 0.18 0.28 -0.02 -0.55 8.53 8.42 1ohnA2 ASN 32 HA 0.05 0.13 0.58 -0.75 4.76 4.77 1ohnA2 ASN 32 HB2 -0.03 -0.03 0.06 -0.04 2.88 2.84 1ohnA2 ASN 32 HB3 0.02 0.09 -0.22 -0.04 2.79 2.64 1ohnA2 ASN 32 HD21 -0.22 -0.01 -0.23 -0.04 7.03 6.53 1ohnA2 ASN 32 HD22 -0.18 -0.04 -0.05 -0.04 7.74 7.43 1ohnA2 TRP 33 H 0.37 0.28 0.36 -0.55 7.97 8.44 1ohnA2 TRP 33 HA 0.06 0.07 0.34 -0.75 4.62 4.33 1ohnA2 TRP 33 HB2 0.25 0.07 0.16 -0.04 3.23 3.67 1ohnA2 TRP 33 HB3 0.28 0.01 0.13 -0.04 3.23 3.62 1ohnA2 TRP 33 HD1 0.11 0.06 0.06 -0.04 7.22 7.40 1ohnA2 TRP 33 HE1 0.02 0.01 0.00 -0.04 10.20 10.19 1ohnA2 TRP 33 HE3 -0.16 0.04 -0.03 -0.04 7.59 7.39 1ohnA2 TRP 33 HZ2 -0.21 0.01 -0.03 -0.04 7.44 7.17 1ohnA2 TRP 33 HZ3 -0.65 0.00 -0.01 -0.04 7.13 6.43 1ohnA2 TRP 33 HH2 -0.44 0.00 -0.01 -0.04 7.19 6.70 1ohnA2 ALA 34 H 0.25 0.64 0.06 -0.55 8.40 8.81 1ohnA2 ALA 34 HA 0.17 0.08 0.28 -0.75 4.34 4.11 1ohnA2 ALA 34 HB3 0.08 -0.00 -0.06 -0.04 1.41 1.39 1ohnA2 THR 35 H 0.11 0.19 -0.56 -0.55 8.28 7.47 1ohnA2 THR 35 HA 0.05 0.14 0.70 -0.75 4.39 4.53 1ohnA2 THR 35 HB 0.04 -0.02 -0.16 -0.04 4.32 4.15 1ohnA2 THR 35 HG23 0.03 0.01 -0.11 -0.04 1.22 1.11 1ohnA2 GLY 36 H 0.08 0.30 -0.08 -0.55 8.43 8.18 1ohnA2 GLY 36 HA2 -0.09 -0.00 0.36 -0.51 4.01 3.77 1ohnA2 GLY 36 HA3 -0.04 0.05 0.45 -0.51 4.01 3.96 1ohnA2 GLY 37 H 0.07 0.24 -0.17 -0.55 8.43 8.02 1ohnA2 GLY 37 HA2 0.04 0.08 0.47 -0.51 4.01 4.09 1ohnA2 GLY 37 HA3 0.03 0.01 0.24 -0.51 4.01 3.78 1ohnA2 ASN 38 H 0.04 0.09 0.11 -0.55 8.53 8.22 1ohnA2 ASN 38 HA 0.06 0.12 0.57 -0.75 4.76 4.75 1ohnA2 ASN 38 HB2 0.03 0.02 0.10 -0.04 2.88 3.00 1ohnA2 ASN 38 HB3 0.04 -0.00 0.04 -0.04 2.79 2.83 1ohnA2 ASN 38 HD21 0.03 -0.00 -0.04 -0.04 7.03 6.98 1ohnA2 ASN 38 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 1ohnA2 ALA 39 H 0.06 0.11 0.09 -0.55 8.40 8.11 1ohnA2 ALA 39 HA 0.05 0.01 0.36 -0.75 4.34 4.01 1ohnA2 ALA 39 HB3 0.06 0.02 0.06 -0.04 1.41 1.51 1ohnA2 GLY 40 H 0.14 0.28 0.21 -0.55 8.43 8.51 1ohnA2 GLY 40 HA2 0.30 0.09 0.25 -0.51 4.01 4.14 1ohnA2 GLY 40 HA3 0.40 -0.01 0.22 -0.51 4.01 4.11 1ohnA2 TRP 41 H -0.20 0.08 0.09 -0.55 7.97 7.38 1ohnA2 TRP 41 HA -0.47 -0.06 0.41 -0.75 4.62 3.75 1ohnA2 TRP 41 HB2 -2.27 -0.05 0.13 -0.04 3.23 1.00 1ohnA2 TRP 41 HB3 -0.72 0.02 0.06 -0.04 3.23 2.55 1ohnA2 TRP 41 HD1 -0.39 -0.17 0.11 -0.04 7.22 6.73 1ohnA2 TRP 41 HE1 -0.27 -0.04 -0.00 -0.04 10.20 9.84 1ohnA2 TRP 41 HE3 -0.49 -0.05 -0.01 -0.04 7.59 7.00 1ohnA2 TRP 41 HZ2 -0.16 -0.03 -0.05 -0.04 7.44 7.17 1ohnA2 TRP 41 HZ3 0.06 -0.12 -0.12 -0.04 7.13 6.92 1ohnA2 TRP 41 HH2 -0.04 0.01 -0.07 -0.04 7.19 7.05 1ohnA2 ASN 42 H 0.20 0.02 0.16 -0.55 8.53 8.37 1ohnA2 ASN 42 HA -0.04 0.07 0.50 -0.75 4.76 4.54 1ohnA2 ASN 42 HB2 -0.03 0.04 0.06 -0.04 2.88 2.91 1ohnA2 ASN 42 HB3 0.04 0.01 0.12 -0.04 2.79 2.92 1ohnA2 ASN 42 HD21 -0.12 0.07 -0.30 -0.04 7.03 6.64 1ohnA2 ASN 42 HD22 -0.02 -0.04 -0.12 -0.04 7.74 7.52 1ohnA2 LYS 43 H -0.13 0.17 0.05 -0.55 8.42 7.95 1ohnA2 LYS 43 HA -0.43 0.17 0.55 -0.75 4.32 3.86 1ohnA2 LYS 43 HB2 -0.15 -0.00 0.03 -0.04 1.87 1.71 1ohnA2 LYS 43 HB3 -0.25 -0.00 0.01 -0.04 1.79 1.50 1ohnA2 LYS 43 HG2 -0.30 0.13 -0.44 -0.04 1.46 0.80 1ohnA2 LYS 43 HG3 -0.14 0.05 -0.18 -0.04 1.46 1.15 1ohnA2 LYS 43 HD2 -0.09 0.08 -0.07 -0.04 1.69 1.57 1ohnA2 LYS 43 HD3 -0.09 -0.04 -0.04 -0.04 1.68 1.47 1ohnA2 LYS 43 HE2 -0.10 -0.01 -0.04 -0.04 2.99 2.81 1ohnA2 LYS 43 HE3 -0.18 -0.05 -0.04 -0.04 2.99 2.69