============================================================================= 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 -19.405 -8.167 -6.415 -99.200 -91.000 TYR 3 0.840 -20.223 -0.301 -10.191 -99.200 -91.000 HIS 8 0.900 -14.874 -6.370 -6.482 -99.200 -91.000 HIS 12 0.900 -15.106 4.412 1.053 -99.200 -91.000 TRP 18 1.040 -4.730 -2.970 -8.175 -99.200 -91.000 TRP6 18 1.020 -5.492 -1.071 -6.939 -99.200 -91.000 TRP 33 1.040 10.465 0.826 -2.825 -99.200 -91.000 TRP6 33 1.020 9.837 -1.476 -2.737 -99.200 -91.000 TRP 41 1.040 16.732 -3.337 -5.575 -99.200 -91.000 TRP6 41 1.020 18.940 -2.668 -6.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1og7A10 LYS 1 HA 0.07 -0.06 0.20 -0.75 4.32 3.78 1og7A10 LYS 1 HB2 0.04 0.01 0.02 -0.04 1.87 1.90 1og7A10 LYS 1 HB3 0.05 -0.02 -0.07 -0.04 1.79 1.71 1og7A10 LYS 1 HG2 0.06 -0.03 -0.22 -0.04 1.46 1.24 1og7A10 LYS 1 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 1og7A10 LYS 1 HD2 0.03 0.02 -0.05 -0.04 1.69 1.65 1og7A10 LYS 1 HD3 0.04 0.01 -0.03 -0.04 1.68 1.66 1og7A10 LYS 1 HE2 0.11 0.00 -0.07 -0.04 2.99 3.00 1og7A10 LYS 1 HE3 0.26 -0.04 -0.13 -0.04 2.99 3.04 1og7A10 TYR 2 H 0.02 0.27 0.15 -0.55 8.29 8.19 1og7A10 TYR 2 HA -0.17 0.14 0.49 -0.75 4.56 4.26 1og7A10 TYR 2 HD2 -0.34 -0.00 -0.01 -0.04 7.15 6.76 1og7A10 TYR 2 HE2 -0.16 0.00 -0.12 -0.04 6.85 6.53 1og7A10 TYR 2 HB2 -0.06 -0.17 0.17 -0.04 3.06 2.96 1og7A10 TYR 2 HB3 -0.00 0.12 -0.01 -0.04 2.98 3.05 1og7A10 TYR 3 H -0.12 0.61 0.28 -0.55 8.29 8.51 1og7A10 TYR 3 HA -0.14 0.13 0.32 -0.75 4.56 4.12 1og7A10 TYR 3 HD2 -0.02 -0.04 -0.21 -0.04 7.15 6.84 1og7A10 TYR 3 HE2 -0.01 0.01 -0.08 -0.04 6.85 6.73 1og7A10 TYR 3 HB2 -0.03 -0.17 -0.03 -0.04 3.06 2.79 1og7A10 TYR 3 HB3 -0.06 0.05 0.06 -0.04 2.98 2.98 1og7A10 GLY 4 H -0.33 -0.02 -0.33 -0.55 8.43 7.21 1og7A10 GLY 4 HA2 -0.15 0.26 0.79 -0.51 4.01 4.39 1og7A10 GLY 4 HA3 -0.41 0.06 0.28 -0.51 4.01 3.43 1og7A10 ASN 5 H -0.00 0.17 0.15 -0.55 8.53 8.30 1og7A10 ASN 5 HA 0.19 0.04 0.57 -0.75 4.76 4.80 1og7A10 ASN 5 HD21 0.05 0.01 -0.12 -0.04 7.03 6.92 1og7A10 ASN 5 HD22 0.02 0.03 -0.03 -0.04 7.74 7.73 1og7A10 ASN 5 HB2 0.10 0.03 0.09 -0.04 2.88 3.06 1og7A10 ASN 5 HB3 0.10 0.02 0.16 -0.04 2.79 3.02 1og7A10 GLY 6 H 0.21 0.19 0.22 -0.55 8.43 8.51 1og7A10 GLY 6 HA2 0.04 0.09 0.48 -0.51 4.01 4.11 1og7A10 GLY 6 HA3 0.07 -0.04 0.33 -0.51 4.01 3.86 1og7A10 VAL 7 H 0.14 0.23 -0.36 -0.55 8.24 7.70 1og7A10 VAL 7 HA 0.06 0.11 0.75 -0.75 4.13 4.29 1og7A10 VAL 7 HB 0.19 -0.05 -0.12 -0.04 2.12 2.10 1og7A10 VAL 7 HG13 0.02 0.03 -0.22 -0.04 0.97 0.76 1og7A10 VAL 7 HG23 0.05 0.02 -0.33 -0.04 0.95 0.66 1og7A10 HIS 8 H -0.01 0.50 0.09 -0.55 8.41 8.45 1og7A10 HIS 8 HA 0.24 -0.08 0.46 -0.75 4.63 4.50 1og7A10 HIS 8 HD2 -0.46 0.04 -0.04 -0.04 6.97 6.47 1og7A10 HIS 8 HE1 0.09 -0.11 0.15 -0.04 7.75 7.84 1og7A10 HIS 8 HB2 0.02 -0.05 0.11 -0.04 3.26 3.30 1og7A10 HIS 8 HB3 0.01 0.02 0.02 -0.04 3.20 3.21 1og7A10 CYS 9 H 0.07 0.30 0.40 -0.55 8.50 8.72 1og7A10 CYS 9 HA -0.06 0.00 -0.28 -0.75 4.58 3.48 1og7A10 CYS 9 HB2 -0.15 -0.03 -0.40 -0.04 2.97 2.35 1og7A10 CYS 9 HB3 -0.72 0.13 -0.03 -0.04 2.97 2.31 1og7A10 GLY 10 H -0.37 0.54 0.04 -0.55 8.43 8.09 1og7A10 GLY 10 HA2 -0.11 0.37 0.37 -0.51 4.01 4.13 1og7A10 GLY 10 HA3 -0.14 0.06 0.17 -0.51 4.01 3.59 1og7A10 LYS 11 H -0.01 -0.09 -0.48 -0.55 8.42 7.29 1og7A10 LYS 11 HA 0.02 0.14 0.53 -0.75 4.32 4.26 1og7A10 LYS 11 HB2 0.00 -0.04 0.03 -0.04 1.87 1.83 1og7A10 LYS 11 HB3 0.03 -0.10 0.05 -0.04 1.79 1.73 1og7A10 LYS 11 HG2 0.03 0.04 -0.17 -0.04 1.46 1.32 1og7A10 LYS 11 HG3 -0.00 0.05 0.03 -0.04 1.46 1.50 1og7A10 LYS 11 HD2 -0.02 -0.07 -0.03 -0.04 1.69 1.54 1og7A10 LYS 11 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.61 1og7A10 LYS 11 HE2 -0.05 0.06 -0.02 -0.04 2.99 2.94 1og7A10 LYS 11 HE3 -0.07 -0.05 -0.02 -0.04 2.99 2.80 1og7A10 HIS 12 H 0.04 0.07 -0.09 -0.55 8.41 7.89 1og7A10 HIS 12 HA -0.01 0.14 0.48 -0.75 4.63 4.48 1og7A10 HIS 12 HD2 0.01 -0.07 -0.12 -0.04 6.97 6.75 1og7A10 HIS 12 HE1 0.00 0.00 -0.00 -0.04 7.75 7.71 1og7A10 HIS 12 HB2 -0.01 0.15 -0.09 -0.04 3.26 3.27 1og7A10 HIS 12 HB3 -0.00 -0.13 -0.01 -0.04 3.20 3.02 1og7A10 SER 13 H 0.06 0.10 0.25 -0.55 8.46 8.32 1og7A10 SER 13 HA -0.09 0.20 0.54 -0.75 4.49 4.40 1og7A10 SER 13 HB2 -0.17 0.14 -0.10 -0.04 3.95 3.77 1og7A10 SER 13 HB3 0.05 -0.04 -0.04 -0.04 3.93 3.86 1og7A10 CYS 14 H -0.01 0.24 0.14 -0.55 8.50 8.33 1og7A10 CYS 14 HA 0.02 -0.01 0.57 -0.75 4.58 4.40 1og7A10 CYS 14 HB2 -0.00 0.03 0.24 -0.04 2.97 3.20 1og7A10 CYS 14 HB3 -0.01 0.05 0.21 -0.04 2.97 3.18 1og7A10 THR 15 H 0.04 0.44 0.56 -0.55 8.28 8.76 1og7A10 THR 15 HA 0.11 0.12 0.29 -0.75 4.39 4.15 1og7A10 THR 15 HB -0.00 -0.01 0.07 -0.04 4.32 4.33 1og7A10 THR 15 HG23 0.11 -0.04 0.03 -0.04 1.22 1.28 1og7A10 VAL 16 H 0.00 0.37 -0.42 -0.55 8.24 7.64 1og7A10 VAL 16 HA 0.06 0.08 -0.29 -0.75 4.13 3.21 1og7A10 VAL 16 HB -0.14 0.06 -0.03 -0.04 2.12 1.97 1og7A10 VAL 16 HG13 -0.48 0.05 -0.06 -0.04 0.97 0.44 1og7A10 VAL 16 HG23 -0.50 0.03 0.07 -0.04 0.95 0.51 1og7A10 ASP 17 H 0.10 0.63 -0.41 -0.55 8.40 8.17 1og7A10 ASP 17 HA -0.13 0.03 0.26 -0.75 4.63 4.03 1og7A10 ASP 17 HB2 0.01 0.02 0.19 -0.04 2.71 2.88 1og7A10 ASP 17 HB3 -0.05 0.05 0.36 -0.04 2.70 3.01 1og7A10 TRP 18 H 0.44 0.27 0.28 -0.55 7.97 8.41 1og7A10 TRP 18 HA -0.00 0.19 0.58 -0.75 4.62 4.63 1og7A10 TRP 18 HD1 0.03 0.04 0.04 -0.04 7.22 7.29 1og7A10 TRP 18 HE1 0.03 0.06 0.01 -0.04 10.20 10.25 1og7A10 TRP 18 HE3 0.00 0.02 -0.07 -0.04 7.59 7.50 1og7A10 TRP 18 HZ2 0.02 0.05 -0.01 -0.04 7.44 7.46 1og7A10 TRP 18 HZ3 0.01 -0.01 -0.04 -0.04 7.13 7.05 1og7A10 TRP 18 HH2 0.02 0.04 -0.02 -0.04 7.19 7.18 1og7A10 TRP 18 HB2 0.02 0.01 0.17 -0.04 3.23 3.39 1og7A10 TRP 18 HB3 0.02 0.04 0.04 -0.04 3.23 3.30 1og7A10 GLY 19 H 0.29 0.19 -0.23 -0.55 8.43 8.14 1og7A10 GLY 19 HA2 0.06 0.11 0.32 -0.51 4.01 3.99 1og7A10 GLY 19 HA3 -0.19 0.07 0.43 -0.51 4.01 3.81 1og7A10 THR 20 H -0.02 0.12 -0.36 -0.55 8.28 7.48 1og7A10 THR 20 HA -0.08 0.11 0.59 -0.75 4.39 4.26 1og7A10 THR 20 HB -0.04 0.05 0.02 -0.04 4.32 4.31 1og7A10 THR 20 HG23 -0.02 0.02 0.02 -0.04 1.22 1.19 1og7A10 ALA 21 H -0.18 0.25 -0.17 -0.55 8.40 7.74 1og7A10 ALA 21 HA -0.13 0.09 0.47 -0.75 4.34 4.01 1og7A10 ALA 21 HB3 -0.34 0.02 0.18 -0.04 1.41 1.23 1og7A10 ILE 22 H -0.87 0.37 0.09 -0.55 8.25 7.29 1og7A10 ILE 22 HA -0.32 0.05 0.44 -0.75 4.18 3.59 1og7A10 ILE 22 HB -0.35 0.04 0.02 -0.04 1.89 1.56 1og7A10 ILE 22 HG23 -0.75 0.01 0.04 -0.04 0.93 0.20 1og7A10 ILE 22 HD13 -0.17 0.01 -0.02 -0.04 0.88 0.66 1og7A10 ILE 22 HG12 -2.08 0.04 0.01 -0.04 1.49 -0.57 1og7A10 ILE 22 HG13 -0.59 -0.13 0.11 -0.04 1.21 0.56 1og7A10 GLY 23 H -0.30 0.19 -0.33 -0.55 8.43 7.44 1og7A10 GLY 23 HA2 -0.13 0.16 0.32 -0.51 4.01 3.85 1og7A10 GLY 23 HA3 -0.13 0.01 0.42 -0.51 4.01 3.80 1og7A10 ASN 24 H -0.12 0.59 -0.12 -0.55 8.53 8.33 1og7A10 ASN 24 HA -0.08 -0.01 0.47 -0.75 4.76 4.39 1og7A10 ASN 24 HD21 -0.06 0.50 0.18 -0.04 7.03 7.61 1og7A10 ASN 24 HD22 -0.04 -0.07 0.04 -0.04 7.74 7.63 1og7A10 ASN 24 HB2 -0.07 0.18 0.24 -0.04 2.88 3.19 1og7A10 ASN 24 HB3 -0.03 -0.05 0.04 -0.04 2.79 2.71 1og7A10 ILE 25 H -0.11 0.56 -0.11 -0.55 8.25 8.04 1og7A10 ILE 25 HA 0.00 0.00 0.49 -0.75 4.18 3.92 1og7A10 ILE 25 HB -0.10 0.06 0.17 -0.04 1.89 1.98 1og7A10 ILE 25 HG23 0.08 -0.00 -0.08 -0.04 0.93 0.89 1og7A10 ILE 25 HD13 -0.05 -0.03 -0.12 -0.04 0.88 0.63 1og7A10 ILE 25 HG12 0.09 -0.02 0.02 -0.04 1.49 1.53 1og7A10 ILE 25 HG13 -0.03 0.07 0.05 -0.04 1.21 1.26 1og7A10 GLY 26 H -0.15 0.66 -0.05 -0.55 8.43 8.34 1og7A10 GLY 26 HA2 -0.15 0.10 0.34 -0.51 4.01 3.78 1og7A10 GLY 26 HA3 -0.22 -0.01 0.41 -0.51 4.01 3.67 1og7A10 ASN 27 H -0.14 0.52 -0.11 -0.55 8.53 8.25 1og7A10 ASN 27 HA -0.13 0.01 0.42 -0.75 4.76 4.31 1og7A10 ASN 27 HD21 -0.06 0.35 0.18 -0.04 7.03 7.45 1og7A10 ASN 27 HD22 -0.03 -0.07 -0.02 -0.04 7.74 7.57 1og7A10 ASN 27 HB2 -0.08 -0.03 0.09 -0.04 2.88 2.81 1og7A10 ASN 27 HB3 -0.10 0.11 0.23 -0.04 2.79 2.99 1og7A10 ASN 28 H -0.17 0.65 -0.07 -0.55 8.53 8.39 1og7A10 ASN 28 HA -0.09 -0.03 0.31 -0.75 4.76 4.20 1og7A10 ASN 28 HD21 0.26 0.01 -0.01 -0.04 7.03 7.26 1og7A10 ASN 28 HD22 0.31 -0.02 -0.00 -0.04 7.74 7.98 1og7A10 ASN 28 HB2 -0.00 0.06 0.14 -0.04 2.88 3.04 1og7A10 ASN 28 HB3 -0.05 0.08 0.21 -0.04 2.79 3.00 1og7A10 ALA 29 H -0.82 0.69 -0.08 -0.55 8.40 7.65 1og7A10 ALA 29 HA -1.91 -0.05 0.46 -0.75 4.34 2.08 1og7A10 ALA 29 HB3 -1.57 0.03 0.07 -0.04 1.41 -0.11 1og7A10 ALA 30 H -0.40 0.63 -0.08 -0.55 8.40 8.01 1og7A10 ALA 30 HA -0.18 -0.00 0.32 -0.75 4.34 3.72 1og7A10 ALA 30 HB3 -0.15 0.00 0.15 -0.04 1.41 1.37 1og7A10 ALA 31 H -0.18 0.29 -0.61 -0.55 8.40 7.35 1og7A10 ALA 31 HA -0.04 0.10 0.50 -0.75 4.34 4.14 1og7A10 ALA 31 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 1og7A10 ASN 32 H -0.00 0.65 0.26 -0.55 8.53 8.88 1og7A10 ASN 32 HA 0.14 -0.19 -0.11 -0.75 4.76 3.84 1og7A10 ASN 32 HD21 0.14 0.02 0.10 -0.04 7.03 7.25 1og7A10 ASN 32 HD22 0.07 -0.00 0.06 -0.04 7.74 7.83 1og7A10 ASN 32 HB2 0.34 0.21 0.09 -0.04 2.88 3.48 1og7A10 ASN 32 HB3 0.32 -0.10 0.04 -0.04 2.79 3.01 1og7A10 TRP 33 H 0.17 0.35 -0.42 -0.55 7.97 7.53 1og7A10 TRP 33 HA -0.08 0.18 0.49 -0.75 4.62 4.46 1og7A10 TRP 33 HD1 -0.05 0.00 -0.02 -0.04 7.22 7.11 1og7A10 TRP 33 HE1 -0.02 -0.02 -0.01 -0.04 10.20 10.10 1og7A10 TRP 33 HE3 0.01 -0.07 -0.55 -0.04 7.59 6.94 1og7A10 TRP 33 HZ2 0.00 -0.02 -0.01 -0.04 7.44 7.36 1og7A10 TRP 33 HZ3 0.04 -0.03 -0.18 -0.04 7.13 6.91 1og7A10 TRP 33 HH2 0.01 -0.03 -0.04 -0.04 7.19 7.10 1og7A10 TRP 33 HB2 -0.04 0.23 0.13 -0.04 3.23 3.52 1og7A10 TRP 33 HB3 -0.07 0.01 -0.11 -0.04 3.23 3.03 1og7A10 ALA 34 H 0.12 0.18 -0.08 -0.55 8.40 8.08 1og7A10 ALA 34 HA 0.02 0.22 0.62 -0.75 4.34 4.45 1og7A10 ALA 34 HB3 0.03 0.02 -0.11 -0.04 1.41 1.31 1og7A10 THR 35 H 0.04 0.47 0.19 -0.55 8.28 8.43 1og7A10 THR 35 HA 0.02 0.18 0.86 -0.75 4.39 4.70 1og7A10 THR 35 HB -0.00 0.05 0.11 -0.04 4.32 4.44 1og7A10 THR 35 HG23 0.00 0.00 0.01 -0.04 1.22 1.19 1og7A10 GLY 36 H 0.04 0.55 -0.12 -0.55 8.43 8.36 1og7A10 GLY 36 HA2 0.05 -0.01 0.12 -0.51 4.01 3.67 1og7A10 GLY 36 HA3 0.04 0.15 0.59 -0.51 4.01 4.28 1og7A10 GLY 37 H 0.06 0.01 -0.74 -0.55 8.43 7.22 1og7A10 GLY 37 HA2 0.12 0.26 -0.22 -0.51 4.01 3.66 1og7A10 GLY 37 HA3 0.09 0.09 0.30 -0.51 4.01 3.98 1og7A10 ASN 38 H 0.03 0.21 -0.23 -0.55 8.53 7.99 1og7A10 ASN 38 HA -0.01 0.21 0.24 -0.75 4.76 4.44 1og7A10 ASN 38 HD21 -0.00 0.55 0.24 -0.04 7.03 7.78 1og7A10 ASN 38 HD22 -0.01 -0.09 0.09 -0.04 7.74 7.69 1og7A10 ASN 38 HB2 0.01 0.06 0.08 -0.04 2.88 2.99 1og7A10 ASN 38 HB3 0.01 -0.06 0.03 -0.04 2.79 2.72 1og7A10 ALA 39 H 0.02 -0.01 -0.44 -0.55 8.40 7.43 1og7A10 ALA 39 HA -0.01 0.09 0.49 -0.75 4.34 4.15 1og7A10 ALA 39 HB3 0.08 0.00 0.02 -0.04 1.41 1.48 1og7A10 GLY 40 H -0.11 0.43 -0.51 -0.55 8.43 7.70 1og7A10 GLY 40 HA2 -1.10 0.05 0.68 -0.51 4.01 3.13 1og7A10 GLY 40 HA3 -0.50 0.10 0.28 -0.51 4.01 3.38 1og7A10 TRP 41 H 0.09 0.10 0.00 -0.55 7.97 7.62 1og7A10 TRP 41 HA -0.01 0.18 0.66 -0.75 4.62 4.69 1og7A10 TRP 41 HD1 -0.27 -0.05 0.02 -0.04 7.22 6.88 1og7A10 TRP 41 HE1 -0.18 -0.05 -0.03 -0.04 10.20 9.90 1og7A10 TRP 41 HE3 -0.04 -0.03 -0.20 -0.04 7.59 7.28 1og7A10 TRP 41 HZ2 -0.08 -0.03 -0.02 -0.04 7.44 7.27 1og7A10 TRP 41 HZ3 -0.03 0.02 -0.05 -0.04 7.13 7.02 1og7A10 TRP 41 HH2 -0.04 -0.02 -0.01 -0.04 7.19 7.07 1og7A10 TRP 41 HB2 -0.03 0.02 -0.12 -0.04 3.23 3.06 1og7A10 TRP 41 HB3 -0.06 -0.08 0.09 -0.04 3.23 3.14 1og7A10 ASN 42 H 0.28 0.07 0.11 -0.55 8.53 8.44 1og7A10 ASN 42 HA 0.14 0.14 0.34 -0.75 4.76 4.63 1og7A10 ASN 42 HD21 0.09 -0.03 0.08 -0.04 7.03 7.13 1og7A10 ASN 42 HD22 0.06 -0.01 0.02 -0.04 7.74 7.77 1og7A10 ASN 42 HB2 0.17 -0.04 0.14 -0.04 2.88 3.11 1og7A10 ASN 42 HB3 0.13 -0.01 0.14 -0.04 2.79 3.01 1og7A10 LYS 43 H 0.09 0.50 0.32 -0.55 8.42 8.77 1og7A10 LYS 43 HA 0.06 0.16 0.62 -0.75 4.32 4.41 1og7A10 LYS 43 HB2 0.10 0.09 -0.07 -0.04 1.87 1.95 1og7A10 LYS 43 HB3 0.06 -0.03 0.05 -0.04 1.79 1.83 1og7A10 LYS 43 HG2 0.08 0.05 0.00 -0.04 1.46 1.55 1og7A10 LYS 43 HG3 0.06 -0.05 -0.00 -0.04 1.46 1.43 1og7A10 LYS 43 HD2 0.04 0.01 0.06 -0.04 1.69 1.76 1og7A10 LYS 43 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 1og7A10 LYS 43 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 1og7A10 LYS 43 HE3 0.04 -0.00 0.03 -0.04 2.99 3.02