============================================================================= 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 -16.792 1.702 2.538 -99.200 -91.000 TYR 3 0.840 -20.805 -0.025 -4.308 -99.200 -91.000 HIS 8 0.900 -12.665 1.221 0.412 -99.200 -91.000 HIS 12 0.900 -8.246 5.133 -3.616 -99.200 -91.000 TRP 18 1.040 -4.993 -2.640 -8.120 -99.200 -91.000 TRP6 18 1.020 -5.389 -0.731 -6.745 -99.200 -91.000 TRP 33 1.040 7.982 4.396 4.702 -99.200 -91.000 TRP6 33 1.020 6.878 3.941 2.624 -99.200 -91.000 TRP 41 1.040 9.780 1.301 -4.001 -99.200 -91.000 TRP6 41 1.020 10.534 -0.768 -3.050 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1og7A2 LYS 1 HA -0.25 -0.10 0.23 -0.75 4.32 3.46 1og7A2 LYS 1 HB2 -0.15 0.03 0.07 -0.04 1.87 1.77 1og7A2 LYS 1 HB3 -0.22 0.02 0.09 -0.04 1.79 1.64 1og7A2 LYS 1 HG2 -0.33 -0.14 -0.14 -0.04 1.46 0.80 1og7A2 LYS 1 HG3 -0.29 -0.00 0.02 -0.04 1.46 1.15 1og7A2 LYS 1 HD2 -0.08 0.01 0.02 -0.04 1.69 1.60 1og7A2 LYS 1 HD3 -0.04 0.01 0.00 -0.04 1.68 1.61 1og7A2 LYS 1 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 1og7A2 LYS 1 HE3 0.02 0.00 0.04 -0.04 2.99 3.01 1og7A2 TYR 2 H -0.41 0.12 0.07 -0.55 8.29 7.52 1og7A2 TYR 2 HA -0.26 0.32 0.59 -0.75 4.56 4.45 1og7A2 TYR 2 HD2 0.04 0.09 -0.19 -0.04 7.15 7.05 1og7A2 TYR 2 HE2 -0.06 -0.02 -0.11 -0.04 6.85 6.62 1og7A2 TYR 2 HB2 0.01 -0.25 -0.02 -0.04 3.06 2.76 1og7A2 TYR 2 HB3 -0.08 0.06 0.01 -0.04 2.98 2.93 1og7A2 TYR 3 H -0.48 0.06 -0.39 -0.55 8.29 6.93 1og7A2 TYR 3 HA -0.06 0.03 0.25 -0.75 4.56 4.03 1og7A2 TYR 3 HD2 0.04 -0.04 -0.08 -0.04 7.15 7.04 1og7A2 TYR 3 HE2 0.02 -0.03 -0.02 -0.04 6.85 6.78 1og7A2 TYR 3 HB2 0.13 0.07 0.33 -0.04 3.06 3.54 1og7A2 TYR 3 HB3 0.05 0.02 0.02 -0.04 2.98 3.02 1og7A2 GLY 4 H 0.44 0.58 0.13 -0.55 8.43 9.03 1og7A2 GLY 4 HA2 0.19 0.16 0.70 -0.51 4.01 4.55 1og7A2 GLY 4 HA3 0.52 -0.01 0.16 -0.51 4.01 4.17 1og7A2 ASN 5 H 0.23 0.14 0.05 -0.55 8.53 8.40 1og7A2 ASN 5 HA 0.12 0.01 0.37 -0.75 4.76 4.50 1og7A2 ASN 5 HD21 0.05 0.02 0.04 -0.04 7.03 7.10 1og7A2 ASN 5 HD22 0.04 -0.00 0.03 -0.04 7.74 7.77 1og7A2 ASN 5 HB2 0.09 0.02 0.07 -0.04 2.88 3.02 1og7A2 ASN 5 HB3 0.08 0.07 -0.05 -0.04 2.79 2.85 1og7A2 GLY 6 H 0.08 0.10 0.12 -0.55 8.43 8.18 1og7A2 GLY 6 HA2 0.03 -0.02 0.24 -0.51 4.01 3.75 1og7A2 GLY 6 HA3 0.07 -0.03 0.15 -0.51 4.01 3.69 1og7A2 VAL 7 H 0.09 0.39 -0.59 -0.55 8.24 7.58 1og7A2 VAL 7 HA 0.04 0.04 -0.06 -0.75 4.13 3.40 1og7A2 VAL 7 HB 0.22 0.04 0.11 -0.04 2.12 2.44 1og7A2 VAL 7 HG13 0.19 0.06 -0.08 -0.04 0.97 1.09 1og7A2 VAL 7 HG23 0.03 0.03 -0.13 -0.04 0.95 0.83 1og7A2 HIS 8 H 0.09 0.01 0.11 -0.55 8.41 8.08 1og7A2 HIS 8 HA 0.26 0.37 0.72 -0.75 4.63 5.22 1og7A2 HIS 8 HD2 -0.09 -0.00 -0.08 -0.04 6.97 6.75 1og7A2 HIS 8 HE1 0.14 -0.17 -0.24 -0.04 7.75 7.44 1og7A2 HIS 8 HB2 0.08 -0.05 0.14 -0.04 3.26 3.40 1og7A2 HIS 8 HB3 -0.11 -0.13 0.05 -0.04 3.20 2.97 1og7A2 CYS 9 H 0.32 0.70 0.06 -0.55 8.50 9.03 1og7A2 CYS 9 HA 0.12 -0.08 0.72 -0.75 4.58 4.59 1og7A2 CYS 9 HB2 0.21 0.12 0.20 -0.04 2.97 3.46 1og7A2 CYS 9 HB3 0.15 0.06 0.08 -0.04 2.97 3.21 1og7A2 GLY 10 H 0.08 0.09 0.10 -0.55 8.43 8.16 1og7A2 GLY 10 HA2 0.05 0.20 0.68 -0.51 4.01 4.43 1og7A2 GLY 10 HA3 0.03 0.09 0.33 -0.51 4.01 3.96 1og7A2 LYS 11 H 0.00 0.17 -0.10 -0.55 8.42 7.94 1og7A2 LYS 11 HA -0.00 0.12 0.40 -0.75 4.32 4.08 1og7A2 LYS 11 HB2 -0.15 -0.04 0.03 -0.04 1.87 1.67 1og7A2 LYS 11 HB3 -0.09 0.06 0.04 -0.04 1.79 1.76 1og7A2 LYS 11 HG2 -0.13 0.05 0.02 -0.04 1.46 1.36 1og7A2 LYS 11 HG3 -0.19 -0.04 0.03 -0.04 1.46 1.21 1og7A2 LYS 11 HD2 -0.45 0.02 -0.02 -0.04 1.69 1.21 1og7A2 LYS 11 HD3 -1.24 -0.03 -0.03 -0.04 1.68 0.34 1og7A2 LYS 11 HE2 -0.43 0.00 -0.03 -0.04 2.99 2.49 1og7A2 LYS 11 HE3 -0.31 0.00 -0.02 -0.04 2.99 2.62 1og7A2 HIS 12 H 0.16 0.15 -0.16 -0.55 8.41 8.02 1og7A2 HIS 12 HA 0.04 0.20 0.58 -0.75 4.63 4.70 1og7A2 HIS 12 HD2 0.06 0.07 0.06 -0.04 6.97 7.12 1og7A2 HIS 12 HE1 0.18 -0.03 -0.00 -0.04 7.75 7.86 1og7A2 HIS 12 HB2 0.10 0.06 -0.17 -0.04 3.26 3.22 1og7A2 HIS 12 HB3 0.08 -0.10 0.10 -0.04 3.20 3.24 1og7A2 SER 13 H 0.03 0.26 -0.12 -0.55 8.46 8.08 1og7A2 SER 13 HA 0.01 -0.04 0.37 -0.75 4.49 4.07 1og7A2 SER 13 HB2 -0.12 0.07 -0.14 -0.04 3.95 3.72 1og7A2 SER 13 HB3 -0.04 0.03 0.15 -0.04 3.93 4.02 1og7A2 CYS 14 H 0.07 0.27 -0.22 -0.55 8.50 8.07 1og7A2 CYS 14 HA 0.10 -0.12 0.00 -0.75 4.58 3.81 1og7A2 CYS 14 HB2 -0.01 0.20 0.21 -0.04 2.97 3.33 1og7A2 CYS 14 HB3 0.02 0.03 0.09 -0.04 2.97 3.07 1og7A2 THR 15 H 0.08 -0.09 -0.05 -0.55 8.28 7.67 1og7A2 THR 15 HA -0.10 0.12 0.51 -0.75 4.39 4.17 1og7A2 THR 15 HB -0.04 0.07 -0.17 -0.04 4.32 4.13 1og7A2 THR 15 HG23 0.20 -0.01 0.03 -0.04 1.22 1.39 1og7A2 VAL 16 H -0.29 0.08 0.07 -0.55 8.24 7.56 1og7A2 VAL 16 HA -0.09 0.26 0.69 -0.75 4.13 4.24 1og7A2 VAL 16 HB -0.14 -0.10 0.22 -0.04 2.12 2.06 1og7A2 VAL 16 HG13 -0.31 0.07 -0.01 -0.04 0.97 0.67 1og7A2 VAL 16 HG23 -0.82 -0.01 0.01 -0.04 0.95 0.09 1og7A2 ASP 17 H 0.02 0.26 0.19 -0.55 8.40 8.32 1og7A2 ASP 17 HA 0.09 0.07 0.78 -0.75 4.63 4.82 1og7A2 ASP 17 HB2 0.05 0.12 0.23 -0.04 2.71 3.07 1og7A2 ASP 17 HB3 0.08 -0.02 0.15 -0.04 2.70 2.87 1og7A2 TRP 18 H 0.32 0.08 -0.31 -0.55 7.97 7.51 1og7A2 TRP 18 HA 0.00 0.11 0.13 -0.75 4.62 4.11 1og7A2 TRP 18 HD1 0.02 0.05 0.03 -0.04 7.22 7.28 1og7A2 TRP 18 HE1 0.03 0.08 0.00 -0.04 10.20 10.27 1og7A2 TRP 18 HE3 -0.00 -0.03 -0.35 -0.04 7.59 7.17 1og7A2 TRP 18 HZ2 0.05 0.08 -0.01 -0.04 7.44 7.52 1og7A2 TRP 18 HZ3 0.00 0.05 -0.08 -0.04 7.13 7.06 1og7A2 TRP 18 HH2 0.09 0.08 -0.02 -0.04 7.19 7.30 1og7A2 TRP 18 HB2 0.01 0.04 0.13 -0.04 3.23 3.37 1og7A2 TRP 18 HB3 0.01 0.02 0.09 -0.04 3.23 3.31 1og7A2 GLY 19 H 0.31 0.32 -0.54 -0.55 8.43 7.98 1og7A2 GLY 19 HA2 0.07 0.13 0.30 -0.51 4.01 4.00 1og7A2 GLY 19 HA3 -0.14 0.05 0.41 -0.51 4.01 3.82 1og7A2 THR 20 H 0.02 0.16 -0.33 -0.55 8.28 7.58 1og7A2 THR 20 HA -0.06 0.11 0.56 -0.75 4.39 4.25 1og7A2 THR 20 HB -0.02 0.04 -0.01 -0.04 4.32 4.29 1og7A2 THR 20 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 1og7A2 ALA 21 H -0.15 0.18 -0.15 -0.55 8.40 7.73 1og7A2 ALA 21 HA -0.14 0.07 0.41 -0.75 4.34 3.92 1og7A2 ALA 21 HB3 -0.35 0.02 0.14 -0.04 1.41 1.18 1og7A2 ILE 22 H -0.78 0.36 0.03 -0.55 8.25 7.31 1og7A2 ILE 22 HA -0.31 0.05 0.42 -0.75 4.18 3.60 1og7A2 ILE 22 HB -0.29 0.05 0.02 -0.04 1.89 1.63 1og7A2 ILE 22 HG23 -0.80 0.01 0.03 -0.04 0.93 0.13 1og7A2 ILE 22 HD13 -0.10 0.01 -0.02 -0.04 0.88 0.73 1og7A2 ILE 22 HG12 -1.49 0.02 0.00 -0.04 1.49 -0.02 1og7A2 ILE 22 HG13 -0.43 -0.01 0.09 -0.04 1.21 0.81 1og7A2 GLY 23 H -0.25 0.24 -0.37 -0.55 8.43 7.50 1og7A2 GLY 23 HA2 -0.12 0.12 0.31 -0.51 4.01 3.82 1og7A2 GLY 23 HA3 -0.13 0.01 0.38 -0.51 4.01 3.76 1og7A2 ASN 24 H -0.12 0.64 -0.03 -0.55 8.53 8.48 1og7A2 ASN 24 HA -0.09 0.01 0.44 -0.75 4.76 4.36 1og7A2 ASN 24 HD21 -0.07 0.51 0.15 -0.04 7.03 7.58 1og7A2 ASN 24 HD22 -0.04 -0.07 0.03 -0.04 7.74 7.61 1og7A2 ASN 24 HB2 -0.08 0.14 0.23 -0.04 2.88 3.14 1og7A2 ASN 24 HB3 -0.05 -0.04 0.02 -0.04 2.79 2.68 1og7A2 ILE 25 H -0.10 0.63 -0.01 -0.55 8.25 8.23 1og7A2 ILE 25 HA 0.03 -0.01 0.46 -0.75 4.18 3.91 1og7A2 ILE 25 HB -0.07 0.05 0.16 -0.04 1.89 1.99 1og7A2 ILE 25 HG23 0.15 -0.00 -0.06 -0.04 0.93 0.97 1og7A2 ILE 25 HD13 -0.07 -0.03 -0.12 -0.04 0.88 0.62 1og7A2 ILE 25 HG12 0.03 -0.03 0.04 -0.04 1.49 1.49 1og7A2 ILE 25 HG13 -0.05 0.04 0.10 -0.04 1.21 1.25 1og7A2 GLY 26 H -0.11 0.69 -0.07 -0.55 8.43 8.40 1og7A2 GLY 26 HA2 -0.11 0.10 0.32 -0.51 4.01 3.81 1og7A2 GLY 26 HA3 -0.12 0.01 0.34 -0.51 4.01 3.74 1og7A2 ASN 27 H -0.19 0.41 -0.31 -0.55 8.53 7.88 1og7A2 ASN 27 HA -0.48 0.06 0.78 -0.75 4.76 4.37 1og7A2 ASN 27 HD21 -0.17 0.50 0.07 -0.04 7.03 7.39 1og7A2 ASN 27 HD22 -0.17 -0.06 -0.07 -0.04 7.74 7.40 1og7A2 ASN 27 HB2 -0.18 0.14 0.14 -0.04 2.88 2.95 1og7A2 ASN 27 HB3 -0.22 -0.04 0.08 -0.04 2.79 2.57 1og7A2 ASN 28 H -0.17 0.59 0.08 -0.55 8.53 8.49 1og7A2 ASN 28 HA -0.12 0.05 0.72 -0.75 4.76 4.65 1og7A2 ASN 28 HD21 -0.00 0.01 0.07 -0.04 7.03 7.06 1og7A2 ASN 28 HD22 0.06 -0.01 0.03 -0.04 7.74 7.77 1og7A2 ASN 28 HB2 -0.03 0.04 0.16 -0.04 2.88 3.01 1og7A2 ASN 28 HB3 0.01 0.11 0.22 -0.04 2.79 3.08 1og7A2 ALA 29 H -0.38 0.67 0.01 -0.55 8.40 8.15 1og7A2 ALA 29 HA -1.76 -0.01 0.41 -0.75 4.34 2.23 1og7A2 ALA 29 HB3 -0.95 0.07 0.07 -0.04 1.41 0.56 1og7A2 ALA 30 H -0.72 0.31 -0.42 -0.55 8.40 7.02 1og7A2 ALA 30 HA -0.81 -0.04 0.62 -0.75 4.34 3.35 1og7A2 ALA 30 HB3 -1.72 0.04 0.16 -0.04 1.41 -0.15 1og7A2 ALA 31 H -0.31 0.34 -0.30 -0.55 8.40 7.59 1og7A2 ALA 31 HA -0.13 0.10 0.82 -0.75 4.34 4.38 1og7A2 ALA 31 HB3 -0.08 0.04 0.17 -0.04 1.41 1.49 1og7A2 ASN 32 H -0.15 0.36 -0.35 -0.55 8.53 7.84 1og7A2 ASN 32 HA 0.09 0.10 0.70 -0.75 4.76 4.90 1og7A2 ASN 32 HD21 0.03 0.51 0.03 -0.04 7.03 7.56 1og7A2 ASN 32 HD22 0.16 -0.04 -0.05 -0.04 7.74 7.77 1og7A2 ASN 32 HB2 -0.09 0.21 0.20 -0.04 2.88 3.16 1og7A2 ASN 32 HB3 0.29 -0.30 0.27 -0.04 2.79 3.01 1og7A2 TRP 33 H 0.10 0.18 -0.13 -0.55 7.97 7.57 1og7A2 TRP 33 HA -0.12 0.05 0.35 -0.75 4.62 4.15 1og7A2 TRP 33 HD1 -0.06 0.00 -0.01 -0.04 7.22 7.12 1og7A2 TRP 33 HE1 -0.06 -0.02 0.00 -0.04 10.20 10.08 1og7A2 TRP 33 HE3 -0.29 0.08 -0.28 -0.04 7.59 7.05 1og7A2 TRP 33 HZ2 -0.09 -0.03 -0.00 -0.04 7.44 7.28 1og7A2 TRP 33 HZ3 -0.40 -0.01 -0.12 -0.04 7.13 6.57 1og7A2 TRP 33 HH2 -0.15 -0.03 0.00 -0.04 7.19 6.97 1og7A2 TRP 33 HB2 -0.09 0.26 0.19 -0.04 3.23 3.55 1og7A2 TRP 33 HB3 -0.06 0.02 -0.07 -0.04 3.23 3.08 1og7A2 ALA 34 H 0.18 0.19 -0.36 -0.55 8.40 7.86 1og7A2 ALA 34 HA 0.07 0.14 0.45 -0.75 4.34 4.24 1og7A2 ALA 34 HB3 0.08 0.02 0.02 -0.04 1.41 1.49 1og7A2 THR 35 H 0.12 0.36 -0.44 -0.55 8.28 7.78 1og7A2 THR 35 HA 0.07 0.22 0.84 -0.75 4.39 4.77 1og7A2 THR 35 HB 0.12 -0.10 0.21 -0.04 4.32 4.51 1og7A2 THR 35 HG23 0.07 0.01 -0.01 -0.04 1.22 1.25 1og7A2 GLY 36 H 0.21 0.20 0.26 -0.55 8.43 8.56 1og7A2 GLY 36 HA2 0.46 0.07 0.39 -0.51 4.01 4.42 1og7A2 GLY 36 HA3 0.20 0.08 0.52 -0.51 4.01 4.30 1og7A2 GLY 37 H 0.21 0.55 -0.04 -0.55 8.43 8.60 1og7A2 GLY 37 HA2 -0.00 0.08 0.29 -0.51 4.01 3.87 1og7A2 GLY 37 HA3 0.07 0.07 0.38 -0.51 4.01 4.01 1og7A2 ASN 38 H 0.06 0.00 -0.65 -0.55 8.53 7.40 1og7A2 ASN 38 HA -0.04 0.07 0.46 -0.75 4.76 4.50 1og7A2 ASN 38 HD21 -0.02 -0.00 0.02 -0.04 7.03 6.98 1og7A2 ASN 38 HD22 -0.01 -0.05 0.02 -0.04 7.74 7.65 1og7A2 ASN 38 HB2 0.02 -0.02 -0.09 -0.04 2.88 2.75 1og7A2 ASN 38 HB3 0.04 0.13 -0.20 -0.04 2.79 2.72 1og7A2 ALA 39 H 0.07 0.23 -0.24 -0.55 8.40 7.92 1og7A2 ALA 39 HA 0.03 0.08 0.55 -0.75 4.34 4.24 1og7A2 ALA 39 HB3 0.05 -0.02 0.10 -0.04 1.41 1.50 1og7A2 GLY 40 H 0.09 0.36 0.03 -0.55 8.43 8.37 1og7A2 GLY 40 HA2 0.04 0.07 0.51 -0.51 4.01 4.13 1og7A2 GLY 40 HA3 0.04 0.04 0.22 -0.51 4.01 3.79 1og7A2 TRP 41 H 0.25 0.50 0.12 -0.55 7.97 8.30 1og7A2 TRP 41 HA 0.01 0.09 0.52 -0.75 4.62 4.49 1og7A2 TRP 41 HD1 0.05 0.23 -0.17 -0.04 7.22 7.29 1og7A2 TRP 41 HE1 0.05 0.01 -0.06 -0.04 10.20 10.16 1og7A2 TRP 41 HE3 0.07 -0.11 0.02 -0.04 7.59 7.53 1og7A2 TRP 41 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.41 1og7A2 TRP 41 HZ3 0.04 -0.01 -0.01 -0.04 7.13 7.11 1og7A2 TRP 41 HH2 0.01 -0.01 -0.11 -0.04 7.19 7.04 1og7A2 TRP 41 HB2 0.04 -0.03 -0.06 -0.04 3.23 3.13 1og7A2 TRP 41 HB3 0.07 -0.07 -0.23 -0.04 3.23 2.95 1og7A2 ASN 42 H 0.17 0.53 0.11 -0.55 8.53 8.79 1og7A2 ASN 42 HA -0.03 0.10 0.47 -0.75 4.76 4.54 1og7A2 ASN 42 HD21 0.02 0.04 -0.01 -0.04 7.03 7.03 1og7A2 ASN 42 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.69 1og7A2 ASN 42 HB2 0.02 0.09 0.01 -0.04 2.88 2.97 1og7A2 ASN 42 HB3 0.06 0.01 0.04 -0.04 2.79 2.86 1og7A2 LYS 43 H -0.00 0.12 0.04 -0.55 8.42 8.02 1og7A2 LYS 43 HA 0.10 0.11 0.30 -0.75 4.32 4.08 1og7A2 LYS 43 HB2 0.03 0.01 0.08 -0.04 1.87 1.95 1og7A2 LYS 43 HB3 0.06 0.01 0.06 -0.04 1.79 1.88 1og7A2 LYS 43 HG2 0.08 0.02 0.01 -0.04 1.46 1.53 1og7A2 LYS 43 HG3 -0.03 0.00 0.04 -0.04 1.46 1.44 1og7A2 LYS 43 HD2 0.05 0.02 0.01 -0.04 1.69 1.72 1og7A2 LYS 43 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1og7A2 LYS 43 HE2 0.06 0.00 0.01 -0.04 2.99 3.01 1og7A2 LYS 43 HE3 0.06 -0.01 0.01 -0.04 2.99 3.02