============================================================================= 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 -18.042 -4.280 -15.750 -99.200 -91.000 TYR 3 0.840 -17.780 -7.196 -8.048 -99.200 -91.000 HIS 8 0.900 -13.060 -4.756 -15.962 -99.200 -91.000 HIS 12 0.900 -4.806 -15.672 -13.234 -99.200 -91.000 TRP 18 1.040 -5.127 -3.215 -8.129 -99.200 -91.000 TRP6 18 1.020 -5.406 -1.079 -7.111 -99.200 -91.000 TRP 33 1.040 7.913 3.359 5.277 -99.200 -91.000 TRP6 33 1.020 7.504 3.347 2.928 -99.200 -91.000 TRP 41 1.040 17.257 -2.135 -1.380 -99.200 -91.000 TRP6 41 1.020 17.311 -4.222 -0.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1og7A3 LYS 1 HA -0.08 -0.07 0.21 -0.75 4.32 3.63 1og7A3 LYS 1 HB2 -0.11 -0.01 0.05 -0.04 1.87 1.76 1og7A3 LYS 1 HB3 -0.08 -0.05 0.09 -0.04 1.79 1.70 1og7A3 LYS 1 HG2 -0.43 -0.04 -0.04 -0.04 1.46 0.91 1og7A3 LYS 1 HG3 -1.12 -0.10 -0.22 -0.04 1.46 -0.02 1og7A3 LYS 1 HD2 -0.27 0.10 -0.05 -0.04 1.69 1.43 1og7A3 LYS 1 HD3 -0.22 -0.03 -0.01 -0.04 1.68 1.38 1og7A3 LYS 1 HE2 -0.46 -0.06 -0.03 -0.04 2.99 2.39 1og7A3 LYS 1 HE3 -1.11 -0.02 -0.12 -0.04 2.99 1.71 1og7A3 TYR 2 H 0.10 0.12 0.09 -0.55 8.29 8.06 1og7A3 TYR 2 HA 0.13 -0.01 0.83 -0.75 4.56 4.75 1og7A3 TYR 2 HD2 -0.09 0.01 -0.21 -0.04 7.15 6.82 1og7A3 TYR 2 HE2 -0.08 0.03 -0.18 -0.04 6.85 6.58 1og7A3 TYR 2 HB2 -0.01 0.02 0.10 -0.04 3.06 3.12 1og7A3 TYR 2 HB3 -0.03 0.01 0.11 -0.04 2.98 3.03 1og7A3 TYR 3 H -0.24 0.44 0.32 -0.55 8.29 8.27 1og7A3 TYR 3 HA -0.04 0.20 0.82 -0.75 4.56 4.79 1og7A3 TYR 3 HD2 -0.04 -0.04 -0.06 -0.04 7.15 6.98 1og7A3 TYR 3 HE2 -0.00 -0.04 -0.02 -0.04 6.85 6.75 1og7A3 TYR 3 HB2 -0.17 -0.06 0.08 -0.04 3.06 2.87 1og7A3 TYR 3 HB3 -0.09 -0.01 0.03 -0.04 2.98 2.86 1og7A3 GLY 4 H -0.75 0.28 0.28 -0.55 8.43 7.68 1og7A3 GLY 4 HA2 -0.08 0.12 0.51 -0.51 4.01 4.05 1og7A3 GLY 4 HA3 -0.09 0.09 0.33 -0.51 4.01 3.83 1og7A3 ASN 5 H -0.01 0.18 0.12 -0.55 8.53 8.28 1og7A3 ASN 5 HA 0.01 0.09 0.39 -0.75 4.76 4.49 1og7A3 ASN 5 HD21 -0.03 0.01 0.05 -0.04 7.03 7.02 1og7A3 ASN 5 HD22 -0.05 0.03 -0.00 -0.04 7.74 7.67 1og7A3 ASN 5 HB2 -0.06 0.06 0.10 -0.04 2.88 2.95 1og7A3 ASN 5 HB3 -0.13 -0.10 0.01 -0.04 2.79 2.53 1og7A3 GLY 6 H -0.23 0.04 0.14 -0.55 8.43 7.84 1og7A3 GLY 6 HA2 -0.34 -0.00 0.31 -0.51 4.01 3.47 1og7A3 GLY 6 HA3 -0.32 0.21 0.82 -0.51 4.01 4.21 1og7A3 VAL 7 H -0.36 0.42 0.12 -0.55 8.24 7.87 1og7A3 VAL 7 HA -0.31 -0.19 0.68 -0.75 4.13 3.56 1og7A3 VAL 7 HB -0.26 0.05 -0.06 -0.04 2.12 1.81 1og7A3 VAL 7 HG13 -0.22 -0.02 0.02 -0.04 0.97 0.71 1og7A3 VAL 7 HG23 -0.14 -0.03 -0.18 -0.04 0.95 0.56 1og7A3 HIS 8 H -0.12 0.10 0.19 -0.55 8.41 8.03 1og7A3 HIS 8 HA 0.07 0.15 0.79 -0.75 4.63 4.88 1og7A3 HIS 8 HD2 0.03 -0.01 -0.02 -0.04 6.97 6.92 1og7A3 HIS 8 HE1 0.02 0.18 -0.40 -0.04 7.75 7.51 1og7A3 HIS 8 HB2 0.04 -0.03 0.15 -0.04 3.26 3.38 1og7A3 HIS 8 HB3 0.11 0.07 0.08 -0.04 3.20 3.42 1og7A3 CYS 9 H 0.20 0.22 -0.02 -0.55 8.50 8.35 1og7A3 CYS 9 HA 0.11 -0.09 0.29 -0.75 4.58 4.14 1og7A3 CYS 9 HB2 0.31 -0.17 0.14 -0.04 2.97 3.21 1og7A3 CYS 9 HB3 0.18 0.32 0.18 -0.04 2.97 3.60 1og7A3 GLY 10 H 0.09 0.01 0.12 -0.55 8.43 8.11 1og7A3 GLY 10 HA2 0.07 0.18 0.47 -0.51 4.01 4.21 1og7A3 GLY 10 HA3 0.07 0.05 0.21 -0.51 4.01 3.83 1og7A3 LYS 11 H 0.08 0.18 0.18 -0.55 8.42 8.31 1og7A3 LYS 11 HA 0.06 0.13 0.50 -0.75 4.32 4.25 1og7A3 LYS 11 HB2 0.04 0.07 0.16 -0.04 1.87 2.10 1og7A3 LYS 11 HB3 0.02 -0.13 0.21 -0.04 1.79 1.85 1og7A3 LYS 11 HG2 -0.23 0.00 -0.15 -0.04 1.46 1.04 1og7A3 LYS 11 HG3 -0.05 0.04 0.06 -0.04 1.46 1.47 1og7A3 LYS 11 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 1og7A3 LYS 11 HD3 -0.06 -0.04 0.03 -0.04 1.68 1.57 1og7A3 LYS 11 HE2 -0.19 -0.01 -0.01 -0.04 2.99 2.74 1og7A3 LYS 11 HE3 -0.07 0.02 0.01 -0.04 2.99 2.91 1og7A3 HIS 12 H 0.13 -0.04 0.05 -0.55 8.41 8.00 1og7A3 HIS 12 HA 0.03 0.22 0.51 -0.75 4.63 4.63 1og7A3 HIS 12 HD2 0.03 -0.03 -0.01 -0.04 6.97 6.91 1og7A3 HIS 12 HE1 0.02 0.01 0.03 -0.04 7.75 7.76 1og7A3 HIS 12 HB2 0.04 -0.10 0.09 -0.04 3.26 3.25 1og7A3 HIS 12 HB3 0.03 0.01 -0.01 -0.04 3.20 3.19 1og7A3 SER 13 H 0.15 0.08 0.16 -0.55 8.46 8.30 1og7A3 SER 13 HA 0.08 0.24 0.60 -0.75 4.49 4.65 1og7A3 SER 13 HB2 0.10 0.00 -0.08 -0.04 3.95 3.92 1og7A3 SER 13 HB3 0.07 -0.06 0.08 -0.04 3.93 3.98 1og7A3 CYS 14 H 0.07 0.23 0.08 -0.55 8.50 8.33 1og7A3 CYS 14 HA 0.09 0.03 0.63 -0.75 4.58 4.57 1og7A3 CYS 14 HB2 0.02 0.00 0.19 -0.04 2.97 3.14 1og7A3 CYS 14 HB3 -0.04 -0.01 0.05 -0.04 2.97 2.93 1og7A3 THR 15 H 0.02 0.26 0.17 -0.55 8.28 8.19 1og7A3 THR 15 HA 0.01 0.08 0.11 -0.75 4.39 3.84 1og7A3 THR 15 HB -0.25 0.11 0.37 -0.04 4.32 4.50 1og7A3 THR 15 HG23 -0.08 0.03 0.10 -0.04 1.22 1.23 1og7A3 VAL 16 H -0.19 -0.03 -0.21 -0.55 8.24 7.26 1og7A3 VAL 16 HA -0.10 -0.04 0.24 -0.75 4.13 3.47 1og7A3 VAL 16 HB -1.23 0.21 0.24 -0.04 2.12 1.30 1og7A3 VAL 16 HG13 -0.51 0.04 -0.16 -0.04 0.97 0.30 1og7A3 VAL 16 HG23 -0.87 -0.02 -0.02 -0.04 0.95 -0.01 1og7A3 ASP 17 H -0.01 0.65 -0.01 -0.55 8.40 8.48 1og7A3 ASP 17 HA -0.04 0.21 0.30 -0.75 4.63 4.34 1og7A3 ASP 17 HB2 -0.13 0.02 0.17 -0.04 2.71 2.73 1og7A3 ASP 17 HB3 0.00 0.03 0.12 -0.04 2.70 2.81 1og7A3 TRP 18 H 0.28 0.03 -0.15 -0.55 7.97 7.58 1og7A3 TRP 18 HA -0.04 0.08 -0.05 -0.75 4.62 3.86 1og7A3 TRP 18 HD1 -0.03 0.05 0.10 -0.04 7.22 7.31 1og7A3 TRP 18 HE1 -0.02 0.05 0.03 -0.04 10.20 10.21 1og7A3 TRP 18 HE3 -0.04 -0.06 -0.37 -0.04 7.59 7.07 1og7A3 TRP 18 HZ2 -0.02 0.05 -0.00 -0.04 7.44 7.43 1og7A3 TRP 18 HZ3 -0.03 0.03 -0.11 -0.04 7.13 6.98 1og7A3 TRP 18 HH2 -0.02 0.05 -0.03 -0.04 7.19 7.15 1og7A3 TRP 18 HB2 -0.03 -0.01 0.15 -0.04 3.23 3.30 1og7A3 TRP 18 HB3 -0.04 0.15 0.06 -0.04 3.23 3.36 1og7A3 GLY 19 H 0.26 0.54 -0.09 -0.55 8.43 8.59 1og7A3 GLY 19 HA2 0.08 0.13 0.31 -0.51 4.01 4.02 1og7A3 GLY 19 HA3 -0.16 0.03 0.44 -0.51 4.01 3.81 1og7A3 THR 20 H -0.01 0.11 -0.32 -0.55 8.28 7.51 1og7A3 THR 20 HA -0.08 0.12 0.57 -0.75 4.39 4.25 1og7A3 THR 20 HB -0.05 0.05 -0.03 -0.04 4.32 4.25 1og7A3 THR 20 HG23 -0.02 0.03 0.02 -0.04 1.22 1.21 1og7A3 ALA 21 H -0.20 0.21 -0.19 -0.55 8.40 7.67 1og7A3 ALA 21 HA -0.18 0.08 0.45 -0.75 4.34 3.93 1og7A3 ALA 21 HB3 -0.41 0.03 0.15 -0.04 1.41 1.14 1og7A3 ILE 22 H -0.87 0.37 0.06 -0.55 8.25 7.27 1og7A3 ILE 22 HA -0.36 0.06 0.44 -0.75 4.18 3.56 1og7A3 ILE 22 HB -0.32 0.04 0.01 -0.04 1.89 1.58 1og7A3 ILE 22 HG23 -0.81 0.01 0.03 -0.04 0.93 0.13 1og7A3 ILE 22 HD13 -0.09 0.01 -0.02 -0.04 0.88 0.74 1og7A3 ILE 22 HG12 -1.57 0.04 0.03 -0.04 1.49 -0.05 1og7A3 ILE 22 HG13 -0.45 -0.05 0.11 -0.04 1.21 0.78 1og7A3 GLY 23 H -0.28 0.24 -0.31 -0.55 8.43 7.53 1og7A3 GLY 23 HA2 -0.13 0.17 0.30 -0.51 4.01 3.84 1og7A3 GLY 23 HA3 -0.12 0.01 0.38 -0.51 4.01 3.78 1og7A3 ASN 24 H -0.15 0.55 -0.18 -0.55 8.53 8.20 1og7A3 ASN 24 HA -0.12 -0.00 0.44 -0.75 4.76 4.32 1og7A3 ASN 24 HD21 -0.08 0.00 0.03 -0.04 7.03 6.94 1og7A3 ASN 24 HD22 -0.07 -0.00 -0.00 -0.04 7.74 7.62 1og7A3 ASN 24 HB2 -0.10 0.04 0.17 -0.04 2.88 2.94 1og7A3 ASN 24 HB3 -0.12 0.10 0.25 -0.04 2.79 2.98 1og7A3 ILE 25 H -0.16 0.62 -0.03 -0.55 8.25 8.13 1og7A3 ILE 25 HA -0.11 0.00 0.44 -0.75 4.18 3.76 1og7A3 ILE 25 HB -0.15 0.08 0.20 -0.04 1.89 1.99 1og7A3 ILE 25 HG23 -0.06 -0.01 -0.04 -0.04 0.93 0.78 1og7A3 ILE 25 HD13 -0.13 -0.03 -0.08 -0.04 0.88 0.60 1og7A3 ILE 25 HG12 -0.08 -0.03 0.05 -0.04 1.49 1.39 1og7A3 ILE 25 HG13 -0.13 0.07 0.10 -0.04 1.21 1.21 1og7A3 GLY 26 H -0.14 0.66 -0.10 -0.55 8.43 8.30 1og7A3 GLY 26 HA2 -0.09 0.09 0.33 -0.51 4.01 3.83 1og7A3 GLY 26 HA3 -0.08 -0.00 0.39 -0.51 4.01 3.80 1og7A3 ASN 27 H -0.20 0.42 -0.35 -0.55 8.53 7.85 1og7A3 ASN 27 HA -0.48 0.01 0.87 -0.75 4.76 4.40 1og7A3 ASN 27 HD21 -0.15 0.44 -0.06 -0.04 7.03 7.22 1og7A3 ASN 27 HD22 -0.12 -0.04 -0.13 -0.04 7.74 7.41 1og7A3 ASN 27 HB2 -0.18 0.14 0.11 -0.04 2.88 2.91 1og7A3 ASN 27 HB3 -0.21 -0.03 0.08 -0.04 2.79 2.59 1og7A3 ASN 28 H -0.19 0.68 0.18 -0.55 8.53 8.64 1og7A3 ASN 28 HA -0.19 0.04 0.71 -0.75 4.76 4.57 1og7A3 ASN 28 HD21 -0.09 0.06 -0.03 -0.04 7.03 6.93 1og7A3 ASN 28 HD22 -0.07 -0.01 -0.05 -0.04 7.74 7.57 1og7A3 ASN 28 HB2 -0.12 0.01 0.16 -0.04 2.88 2.89 1og7A3 ASN 28 HB3 -0.14 0.18 0.26 -0.04 2.79 3.05 1og7A3 ALA 29 H -0.23 0.57 -0.07 -0.55 8.40 8.13 1og7A3 ALA 29 HA -0.21 0.01 0.50 -0.75 4.34 3.89 1og7A3 ALA 29 HB3 -0.06 0.06 0.09 -0.04 1.41 1.47 1og7A3 ALA 30 H -0.80 0.21 -0.35 -0.55 8.40 6.91 1og7A3 ALA 30 HA -2.10 -0.01 0.60 -0.75 4.34 2.07 1og7A3 ALA 30 HB3 -1.08 0.05 0.18 -0.04 1.41 0.52 1og7A3 ALA 31 H -0.38 0.38 -0.37 -0.55 8.40 7.48 1og7A3 ALA 31 HA -0.18 0.10 0.82 -0.75 4.34 4.32 1og7A3 ALA 31 HB3 -0.19 0.05 0.17 -0.04 1.41 1.40 1og7A3 ASN 32 H -0.29 0.43 -0.10 -0.55 8.53 8.03 1og7A3 ASN 32 HA -0.30 -0.23 0.56 -0.75 4.76 4.03 1og7A3 ASN 32 HD21 -1.66 0.04 0.02 -0.04 7.03 5.39 1og7A3 ASN 32 HD22 -1.86 0.05 -0.06 -0.04 7.74 5.83 1og7A3 ASN 32 HB2 -0.43 0.06 0.17 -0.04 2.88 2.64 1og7A3 ASN 32 HB3 -0.13 0.18 0.20 -0.04 2.79 3.00 1og7A3 TRP 33 H 0.10 0.39 -0.12 -0.55 7.97 7.79 1og7A3 TRP 33 HA -0.07 0.04 0.37 -0.75 4.62 4.21 1og7A3 TRP 33 HD1 -0.04 0.01 0.02 -0.04 7.22 7.17 1og7A3 TRP 33 HE1 -0.04 -0.02 0.02 -0.04 10.20 10.13 1og7A3 TRP 33 HE3 -0.08 -0.02 -0.07 -0.04 7.59 7.37 1og7A3 TRP 33 HZ2 -0.04 -0.02 0.00 -0.04 7.44 7.34 1og7A3 TRP 33 HZ3 -0.07 -0.04 -0.10 -0.04 7.13 6.88 1og7A3 TRP 33 HH2 -0.05 -0.03 -0.01 -0.04 7.19 7.06 1og7A3 TRP 33 HB2 -0.07 0.18 0.08 -0.04 3.23 3.38 1og7A3 TRP 33 HB3 -0.05 0.01 -0.13 -0.04 3.23 3.02 1og7A3 ALA 34 H 0.12 0.15 -0.30 -0.55 8.40 7.82 1og7A3 ALA 34 HA 0.07 0.16 0.67 -0.75 4.34 4.48 1og7A3 ALA 34 HB3 0.10 0.03 -0.08 -0.04 1.41 1.42 1og7A3 THR 35 H -0.02 0.35 0.19 -0.55 8.28 8.26 1og7A3 THR 35 HA 0.01 0.19 0.83 -0.75 4.39 4.66 1og7A3 THR 35 HB -0.07 0.05 0.16 -0.04 4.32 4.41 1og7A3 THR 35 HG23 -0.01 -0.00 -0.01 -0.04 1.22 1.16 1og7A3 GLY 36 H -0.13 0.32 0.15 -0.55 8.43 8.22 1og7A3 GLY 36 HA2 -0.56 0.01 0.31 -0.51 4.01 3.27 1og7A3 GLY 36 HA3 -0.04 0.15 0.48 -0.51 4.01 4.10 1og7A3 GLY 37 H -0.11 0.43 0.17 -0.55 8.43 8.38 1og7A3 GLY 37 HA2 0.05 0.23 0.31 -0.51 4.01 4.09 1og7A3 GLY 37 HA3 0.15 -0.07 0.36 -0.51 4.01 3.95 1og7A3 ASN 38 H 0.05 0.04 -0.63 -0.55 8.53 7.45 1og7A3 ASN 38 HA 0.05 0.06 0.32 -0.75 4.76 4.43 1og7A3 ASN 38 HD21 0.03 -0.02 0.05 -0.04 7.03 7.04 1og7A3 ASN 38 HD22 0.03 -0.04 0.03 -0.04 7.74 7.71 1og7A3 ASN 38 HB2 0.04 0.00 -0.06 -0.04 2.88 2.82 1og7A3 ASN 38 HB3 0.04 0.08 -0.25 -0.04 2.79 2.62 1og7A3 ALA 39 H 0.12 0.30 -0.50 -0.55 8.40 7.77 1og7A3 ALA 39 HA 0.08 0.04 0.47 -0.75 4.34 4.18 1og7A3 ALA 39 HB3 0.16 0.02 0.06 -0.04 1.41 1.62 1og7A3 GLY 40 H 0.12 0.36 -0.52 -0.55 8.43 7.84 1og7A3 GLY 40 HA2 0.07 0.05 0.65 -0.51 4.01 4.27 1og7A3 GLY 40 HA3 0.10 0.03 0.34 -0.51 4.01 3.97 1og7A3 TRP 41 H 0.31 0.09 0.05 -0.55 7.97 7.88 1og7A3 TRP 41 HA 0.01 0.05 0.26 -0.75 4.62 4.19 1og7A3 TRP 41 HD1 0.02 -0.03 -0.19 -0.04 7.22 6.98 1og7A3 TRP 41 HE1 0.01 -0.01 -0.03 -0.04 10.20 10.13 1og7A3 TRP 41 HE3 0.01 0.15 -0.04 -0.04 7.59 7.67 1og7A3 TRP 41 HZ2 0.00 -0.01 0.00 -0.04 7.44 7.40 1og7A3 TRP 41 HZ3 0.00 0.02 -0.01 -0.04 7.13 7.11 1og7A3 TRP 41 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.13 1og7A3 TRP 41 HB2 0.03 0.03 -0.26 -0.04 3.23 2.99 1og7A3 TRP 41 HB3 0.02 -0.02 -0.06 -0.04 3.23 3.14 1og7A3 ASN 42 H -1.08 0.19 0.16 -0.55 8.53 7.25 1og7A3 ASN 42 HA -0.09 0.13 0.70 -0.75 4.76 4.74 1og7A3 ASN 42 HD21 -0.25 -0.19 -0.29 -0.04 7.03 6.26 1og7A3 ASN 42 HD22 -0.30 0.04 -0.09 -0.04 7.74 7.35 1og7A3 ASN 42 HB2 -0.14 -0.12 0.06 -0.04 2.88 2.63 1og7A3 ASN 42 HB3 -0.12 0.20 -0.19 -0.04 2.79 2.63 1og7A3 LYS 43 H -0.09 0.16 0.05 -0.55 8.42 7.98 1og7A3 LYS 43 HA -0.06 0.12 0.40 -0.75 4.32 4.03 1og7A3 LYS 43 HB2 -0.05 0.02 0.08 -0.04 1.87 1.89 1og7A3 LYS 43 HB3 -0.03 0.03 0.07 -0.04 1.79 1.81 1og7A3 LYS 43 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.45 1og7A3 LYS 43 HG3 0.00 0.02 0.03 -0.04 1.46 1.46 1og7A3 LYS 43 HD2 0.05 0.01 -0.08 -0.04 1.69 1.63 1og7A3 LYS 43 HD3 0.04 0.01 -0.03 -0.04 1.68 1.66 1og7A3 LYS 43 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 1og7A3 LYS 43 HE3 0.02 0.01 0.03 -0.04 2.99 3.00