============================================================================= 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 -19.185 0.236 -6.572 -99.200 -91.000 TYR 3 0.840 -15.128 6.854 -3.298 -99.200 -91.000 HIS 8 0.900 -16.891 -3.068 -3.358 -99.200 -91.000 HIS 12 0.900 -15.757 4.815 4.307 -99.200 -91.000 TRP 18 1.040 -5.526 -3.001 -8.221 -99.200 -91.000 TRP6 18 1.020 -5.616 -1.013 -6.915 -99.200 -91.000 TRP 33 1.040 9.193 3.811 6.150 -99.200 -91.000 TRP6 33 1.020 7.631 4.345 4.411 -99.200 -91.000 TRP 41 1.040 9.301 -1.777 -3.575 -99.200 -91.000 TRP6 41 1.020 7.934 -3.084 -5.062 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1og7A6 LYS 1 HA -0.13 -0.02 0.16 -0.75 4.32 3.58 1og7A6 LYS 1 HB2 -0.39 -0.07 0.09 -0.04 1.87 1.46 1og7A6 LYS 1 HB3 -0.19 0.04 -0.08 -0.04 1.79 1.53 1og7A6 LYS 1 HG2 -0.02 0.03 0.01 -0.04 1.46 1.44 1og7A6 LYS 1 HG3 -0.03 -0.04 0.03 -0.04 1.46 1.39 1og7A6 LYS 1 HD2 0.06 0.01 0.01 -0.04 1.69 1.73 1og7A6 LYS 1 HD3 0.09 -0.03 0.01 -0.04 1.68 1.71 1og7A6 LYS 1 HE2 0.08 0.00 -0.04 -0.04 2.99 2.99 1og7A6 LYS 1 HE3 0.03 0.02 -0.02 -0.04 2.99 2.99 1og7A6 TYR 2 H -0.02 0.13 0.06 -0.55 8.29 7.91 1og7A6 TYR 2 HA -0.37 0.31 0.80 -0.75 4.56 4.55 1og7A6 TYR 2 HD2 -0.39 0.13 -0.11 -0.04 7.15 6.73 1og7A6 TYR 2 HE2 -0.22 0.09 -0.18 -0.04 6.85 6.50 1og7A6 TYR 2 HB2 -0.14 0.08 0.13 -0.04 3.06 3.09 1og7A6 TYR 2 HB3 -0.11 0.01 0.19 -0.04 2.98 3.02 1og7A6 TYR 3 H -0.62 0.35 0.25 -0.55 8.29 7.72 1og7A6 TYR 3 HA -0.09 0.11 0.31 -0.75 4.56 4.14 1og7A6 TYR 3 HD2 -0.11 -0.06 0.03 -0.04 7.15 6.97 1og7A6 TYR 3 HE2 -0.07 -0.05 -0.04 -0.04 6.85 6.64 1og7A6 TYR 3 HB2 -0.21 -0.12 0.07 -0.04 3.06 2.76 1og7A6 TYR 3 HB3 -0.12 0.02 0.11 -0.04 2.98 2.95 1og7A6 GLY 4 H -0.67 -0.02 -0.38 -0.55 8.43 6.81 1og7A6 GLY 4 HA2 -0.08 0.21 0.62 -0.51 4.01 4.26 1og7A6 GLY 4 HA3 -0.07 0.09 0.10 -0.51 4.01 3.63 1og7A6 ASN 5 H -0.35 0.04 -0.00 -0.55 8.53 7.67 1og7A6 ASN 5 HA -0.13 0.19 0.53 -0.75 4.76 4.61 1og7A6 ASN 5 HD21 -0.14 -0.06 -0.04 -0.04 7.03 6.74 1og7A6 ASN 5 HD22 -0.11 0.06 -0.05 -0.04 7.74 7.59 1og7A6 ASN 5 HB2 -0.23 -0.13 0.09 -0.04 2.88 2.57 1og7A6 ASN 5 HB3 -0.18 0.07 -0.03 -0.04 2.79 2.60 1og7A6 GLY 6 H -0.45 -0.06 0.06 -0.55 8.43 7.44 1og7A6 GLY 6 HA2 -0.06 0.12 0.28 -0.51 4.01 3.84 1og7A6 GLY 6 HA3 0.12 0.13 0.33 -0.51 4.01 4.08 1og7A6 VAL 7 H -0.94 0.06 0.07 -0.55 8.24 6.88 1og7A6 VAL 7 HA -0.17 0.26 0.31 -0.75 4.13 3.77 1og7A6 VAL 7 HB -0.08 0.34 0.05 -0.04 2.12 2.38 1og7A6 VAL 7 HG13 -0.14 -0.03 -0.22 -0.04 0.97 0.55 1og7A6 VAL 7 HG23 -0.42 -0.08 0.18 -0.04 0.95 0.59 1og7A6 HIS 8 H 0.03 0.73 0.33 -0.55 8.41 8.94 1og7A6 HIS 8 HA -0.00 0.25 0.65 -0.75 4.63 4.78 1og7A6 HIS 8 HD2 0.04 0.06 -0.11 -0.04 6.97 6.91 1og7A6 HIS 8 HE1 0.15 0.03 -0.19 -0.04 7.75 7.69 1og7A6 HIS 8 HB2 0.05 -0.07 -0.12 -0.04 3.26 3.08 1og7A6 HIS 8 HB3 0.04 0.16 -0.02 -0.04 3.20 3.34 1og7A6 CYS 9 H 0.08 0.61 -0.46 -0.55 8.50 8.18 1og7A6 CYS 9 HA 0.10 0.03 0.20 -0.75 4.58 4.16 1og7A6 CYS 9 HB2 0.12 -0.16 -0.09 -0.04 2.97 2.80 1og7A6 CYS 9 HB3 0.10 0.14 -0.13 -0.04 2.97 3.03 1og7A6 GLY 10 H 0.11 0.12 -0.54 -0.55 8.43 7.57 1og7A6 GLY 10 HA2 0.04 0.11 0.31 -0.51 4.01 3.97 1og7A6 GLY 10 HA3 0.04 0.09 0.31 -0.51 4.01 3.94 1og7A6 LYS 11 H 0.08 -0.07 -0.04 -0.55 8.42 7.83 1og7A6 LYS 11 HA 0.04 0.21 0.61 -0.75 4.32 4.42 1og7A6 LYS 11 HB2 0.06 -0.11 0.08 -0.04 1.87 1.86 1og7A6 LYS 11 HB3 0.05 0.06 0.02 -0.04 1.79 1.88 1og7A6 LYS 11 HG2 0.02 -0.03 -0.37 -0.04 1.46 1.04 1og7A6 LYS 11 HG3 0.02 0.00 -0.05 -0.04 1.46 1.40 1og7A6 LYS 11 HD2 0.01 -0.02 0.04 -0.04 1.69 1.68 1og7A6 LYS 11 HD3 0.01 0.10 0.18 -0.04 1.68 1.93 1og7A6 LYS 11 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1og7A6 LYS 11 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1og7A6 HIS 12 H 0.15 0.00 0.12 -0.55 8.41 8.14 1og7A6 HIS 12 HA 0.01 0.30 0.58 -0.75 4.63 4.77 1og7A6 HIS 12 HD2 0.05 -0.00 0.08 -0.04 6.97 7.05 1og7A6 HIS 12 HE1 0.02 0.06 0.04 -0.04 7.75 7.83 1og7A6 HIS 12 HB2 0.02 0.08 0.14 -0.04 3.26 3.46 1og7A6 HIS 12 HB3 0.03 -0.06 0.17 -0.04 3.20 3.30 1og7A6 SER 13 H -0.82 0.23 0.14 -0.55 8.46 7.46 1og7A6 SER 13 HA -0.27 0.31 0.13 -0.75 4.49 3.90 1og7A6 SER 13 HB2 -0.26 -0.07 0.01 -0.04 3.95 3.58 1og7A6 SER 13 HB3 -0.84 0.21 0.12 -0.04 3.93 3.38 1og7A6 CYS 14 H 0.04 0.04 -0.08 -0.55 8.50 7.95 1og7A6 CYS 14 HA 0.13 0.19 -0.18 -0.75 4.58 3.97 1og7A6 CYS 14 HB2 0.11 0.07 0.12 -0.04 2.97 3.23 1og7A6 CYS 14 HB3 0.13 0.01 0.02 -0.04 2.97 3.09 1og7A6 THR 15 H 0.09 0.13 -0.62 -0.55 8.28 7.33 1og7A6 THR 15 HA 0.23 0.11 0.85 -0.75 4.39 4.82 1og7A6 THR 15 HB 0.13 0.14 0.04 -0.04 4.32 4.59 1og7A6 THR 15 HG23 0.19 -0.07 -0.08 -0.04 1.22 1.22 1og7A6 VAL 16 H 0.23 0.19 0.07 -0.55 8.24 8.17 1og7A6 VAL 16 HA -0.11 0.17 0.28 -0.75 4.13 3.71 1og7A6 VAL 16 HB -0.80 -0.08 0.11 -0.04 2.12 1.31 1og7A6 VAL 16 HG13 -0.46 0.02 0.03 -0.04 0.97 0.52 1og7A6 VAL 16 HG23 -0.55 0.02 0.00 -0.04 0.95 0.38 1og7A6 ASP 17 H 0.18 0.55 -0.62 -0.55 8.40 7.97 1og7A6 ASP 17 HA 0.18 0.05 0.25 -0.75 4.63 4.36 1og7A6 ASP 17 HB2 0.13 0.14 0.20 -0.04 2.71 3.14 1og7A6 ASP 17 HB3 0.13 -0.03 0.19 -0.04 2.70 2.95 1og7A6 TRP 18 H 0.51 0.13 -0.90 -0.55 7.97 7.16 1og7A6 TRP 18 HA 0.01 0.23 0.82 -0.75 4.62 4.93 1og7A6 TRP 18 HD1 0.01 0.05 0.02 -0.04 7.22 7.27 1og7A6 TRP 18 HE1 0.01 0.05 -0.00 -0.04 10.20 10.22 1og7A6 TRP 18 HE3 0.01 -0.17 -0.19 -0.04 7.59 7.19 1og7A6 TRP 18 HZ2 -0.00 0.06 -0.01 -0.04 7.44 7.45 1og7A6 TRP 18 HZ3 -0.00 -0.01 -0.02 -0.04 7.13 7.05 1og7A6 TRP 18 HH2 -0.01 0.06 -0.02 -0.04 7.19 7.19 1og7A6 TRP 18 HB2 0.01 0.02 0.14 -0.04 3.23 3.36 1og7A6 TRP 18 HB3 0.02 0.17 -0.06 -0.04 3.23 3.31 1og7A6 GLY 19 H 0.37 0.14 -0.16 -0.55 8.43 8.23 1og7A6 GLY 19 HA2 0.12 0.14 0.31 -0.51 4.01 4.07 1og7A6 GLY 19 HA3 -0.15 0.06 0.43 -0.51 4.01 3.83 1og7A6 THR 20 H 0.01 0.11 -0.45 -0.55 8.28 7.40 1og7A6 THR 20 HA -0.07 0.11 0.53 -0.75 4.39 4.21 1og7A6 THR 20 HB -0.00 0.04 0.05 -0.04 4.32 4.36 1og7A6 THR 20 HG23 0.00 0.02 -0.02 -0.04 1.22 1.18 1og7A6 ALA 21 H -0.23 0.30 -0.22 -0.55 8.40 7.70 1og7A6 ALA 21 HA -0.19 0.08 0.42 -0.75 4.34 3.89 1og7A6 ALA 21 HB3 -0.41 0.03 0.14 -0.04 1.41 1.14 1og7A6 ILE 22 H -0.77 0.33 0.05 -0.55 8.25 7.31 1og7A6 ILE 22 HA -0.38 0.08 0.43 -0.75 4.18 3.56 1og7A6 ILE 22 HB -0.28 0.04 0.03 -0.04 1.89 1.64 1og7A6 ILE 22 HG23 -0.72 0.02 0.02 -0.04 0.93 0.22 1og7A6 ILE 22 HD13 0.06 0.01 -0.00 -0.04 0.88 0.91 1og7A6 ILE 22 HG12 -1.15 -0.01 0.03 -0.04 1.49 0.32 1og7A6 ILE 22 HG13 -0.33 0.04 0.10 -0.04 1.21 0.97 1og7A6 GLY 23 H -0.26 0.33 -0.27 -0.55 8.43 7.68 1og7A6 GLY 23 HA2 -0.13 0.15 0.31 -0.51 4.01 3.83 1og7A6 GLY 23 HA3 -0.15 0.01 0.40 -0.51 4.01 3.76 1og7A6 ASN 24 H -0.18 0.49 -0.16 -0.55 8.53 8.14 1og7A6 ASN 24 HA -0.15 0.01 0.44 -0.75 4.76 4.32 1og7A6 ASN 24 HD21 -0.07 -0.00 0.04 -0.04 7.03 6.95 1og7A6 ASN 24 HD22 -0.05 -0.00 -0.00 -0.04 7.74 7.65 1og7A6 ASN 24 HB2 -0.11 0.05 0.17 -0.04 2.88 2.95 1og7A6 ASN 24 HB3 -0.14 0.10 0.23 -0.04 2.79 2.93 1og7A6 ILE 25 H -0.28 0.55 -0.09 -0.55 8.25 7.88 1og7A6 ILE 25 HA -0.65 0.01 0.45 -0.75 4.18 3.23 1og7A6 ILE 25 HB -0.37 0.08 0.19 -0.04 1.89 1.75 1og7A6 ILE 25 HG23 -0.89 -0.01 -0.07 -0.04 0.93 -0.08 1og7A6 ILE 25 HD13 -0.11 -0.02 -0.06 -0.04 0.88 0.65 1og7A6 ILE 25 HG12 -0.29 -0.01 0.05 -0.04 1.49 1.20 1og7A6 ILE 25 HG13 -0.22 0.01 0.08 -0.04 1.21 1.04 1og7A6 GLY 26 H -0.32 0.67 -0.08 -0.55 8.43 8.16 1og7A6 GLY 26 HA2 -0.21 0.07 0.32 -0.51 4.01 3.69 1og7A6 GLY 26 HA3 -0.28 -0.00 0.36 -0.51 4.01 3.57 1og7A6 ASN 27 H -0.26 0.52 -0.18 -0.55 8.53 8.06 1og7A6 ASN 27 HA -0.34 0.05 0.65 -0.75 4.76 4.37 1og7A6 ASN 27 HD21 -0.22 -0.05 -0.22 -0.04 7.03 6.49 1og7A6 ASN 27 HD22 -0.23 -0.01 -0.07 -0.04 7.74 7.39 1og7A6 ASN 27 HB2 -0.19 0.18 0.13 -0.04 2.88 2.96 1og7A6 ASN 27 HB3 -0.19 -0.01 0.02 -0.04 2.79 2.58 1og7A6 ASN 28 H -0.28 0.58 -0.06 -0.55 8.53 8.22 1og7A6 ASN 28 HA -0.05 0.04 0.65 -0.75 4.76 4.64 1og7A6 ASN 28 HD21 0.11 0.00 0.02 -0.04 7.03 7.12 1og7A6 ASN 28 HD22 0.22 -0.01 0.01 -0.04 7.74 7.91 1og7A6 ASN 28 HB2 -0.09 0.07 0.15 -0.04 2.88 2.97 1og7A6 ASN 28 HB3 -0.37 0.11 0.23 -0.04 2.79 2.72 1og7A6 ALA 29 H -0.57 0.67 -0.06 -0.55 8.40 7.90 1og7A6 ALA 29 HA 0.19 -0.06 0.41 -0.75 4.34 4.13 1og7A6 ALA 29 HB3 -0.30 0.06 0.10 -0.04 1.41 1.22 1og7A6 ALA 30 H -0.28 0.26 -0.48 -0.55 8.40 7.36 1og7A6 ALA 30 HA -0.29 0.00 0.76 -0.75 4.34 4.06 1og7A6 ALA 30 HB3 -1.45 0.02 0.13 -0.04 1.41 0.07 1og7A6 ALA 31 H -0.10 0.37 -0.17 -0.55 8.40 7.96 1og7A6 ALA 31 HA -0.05 0.13 0.52 -0.75 4.34 4.19 1og7A6 ALA 31 HB3 -0.03 0.01 0.13 -0.04 1.41 1.47 1og7A6 ASN 32 H 0.11 0.28 -0.10 -0.55 8.53 8.27 1og7A6 ASN 32 HA 0.13 0.13 0.65 -0.75 4.76 4.92 1og7A6 ASN 32 HD21 0.25 0.49 -0.01 -0.04 7.03 7.72 1og7A6 ASN 32 HD22 0.26 -0.04 -0.05 -0.04 7.74 7.86 1og7A6 ASN 32 HB2 0.28 0.09 0.15 -0.04 2.88 3.36 1og7A6 ASN 32 HB3 0.21 0.01 -0.26 -0.04 2.79 2.70 1og7A6 TRP 33 H 0.35 0.53 0.02 -0.55 7.97 8.32 1og7A6 TRP 33 HA 0.03 0.10 0.42 -0.75 4.62 4.40 1og7A6 TRP 33 HD1 0.00 -0.00 -0.02 -0.04 7.22 7.16 1og7A6 TRP 33 HE1 -0.00 -0.02 0.00 -0.04 10.20 10.14 1og7A6 TRP 33 HE3 0.00 0.10 -0.00 -0.04 7.59 7.64 1og7A6 TRP 33 HZ2 -0.01 -0.02 0.00 -0.04 7.44 7.38 1og7A6 TRP 33 HZ3 -0.03 -0.01 -0.06 -0.04 7.13 6.99 1og7A6 TRP 33 HH2 -0.02 -0.02 -0.01 -0.04 7.19 7.09 1og7A6 TRP 33 HB2 0.01 0.08 -0.28 -0.04 3.23 3.00 1og7A6 TRP 33 HB3 0.01 0.00 -0.04 -0.04 3.23 3.16 1og7A6 ALA 34 H 0.26 0.33 0.25 -0.55 8.40 8.69 1og7A6 ALA 34 HA 0.02 0.03 0.52 -0.75 4.34 4.16 1og7A6 ALA 34 HB3 0.08 0.03 0.13 -0.04 1.41 1.62 1og7A6 THR 35 H 0.13 0.48 -0.67 -0.55 8.28 7.68 1og7A6 THR 35 HA 0.05 0.15 0.51 -0.75 4.39 4.34 1og7A6 THR 35 HB 0.07 0.01 0.07 -0.04 4.32 4.43 1og7A6 THR 35 HG23 0.03 -0.02 0.03 -0.04 1.22 1.22 1og7A6 GLY 36 H 0.12 0.52 -0.38 -0.55 8.43 8.14 1og7A6 GLY 36 HA2 0.24 0.16 0.31 -0.51 4.01 4.21 1og7A6 GLY 36 HA3 0.29 0.09 0.36 -0.51 4.01 4.24 1og7A6 GLY 37 H 0.17 0.50 0.35 -0.55 8.43 8.91 1og7A6 GLY 37 HA2 0.08 -0.18 0.44 -0.51 4.01 3.84 1og7A6 GLY 37 HA3 0.01 0.18 0.09 -0.51 4.01 3.77 1og7A6 ASN 38 H 0.07 0.25 -1.13 -0.55 8.53 7.18 1og7A6 ASN 38 HA 0.03 -0.03 0.03 -0.75 4.76 4.04 1og7A6 ASN 38 HD21 0.00 0.02 -0.09 -0.04 7.03 6.92 1og7A6 ASN 38 HD22 -0.00 -0.02 -0.06 -0.04 7.74 7.61 1og7A6 ASN 38 HB2 0.02 -0.01 0.01 -0.04 2.88 2.86 1og7A6 ASN 38 HB3 0.01 0.12 0.18 -0.04 2.79 3.07 1og7A6 ALA 39 H 0.03 0.67 -0.71 -0.55 8.40 7.85 1og7A6 ALA 39 HA 0.02 0.07 0.50 -0.75 4.34 4.18 1og7A6 ALA 39 HB3 0.01 0.02 0.02 -0.04 1.41 1.41 1og7A6 GLY 40 H 0.09 0.29 0.05 -0.55 8.43 8.31 1og7A6 GLY 40 HA2 0.09 0.15 0.50 -0.51 4.01 4.24 1og7A6 GLY 40 HA3 0.12 0.02 0.24 -0.51 4.01 3.89 1og7A6 TRP 41 H 0.23 0.49 -0.08 -0.55 7.97 8.06 1og7A6 TRP 41 HA 0.04 -0.06 0.04 -0.75 4.62 3.89 1og7A6 TRP 41 HD1 0.04 -0.08 -0.02 -0.04 7.22 7.12 1og7A6 TRP 41 HE1 0.01 0.00 -0.13 -0.04 10.20 10.03 1og7A6 TRP 41 HE3 0.00 0.05 0.03 -0.04 7.59 7.63 1og7A6 TRP 41 HZ2 -0.02 -0.01 0.02 -0.04 7.44 7.40 1og7A6 TRP 41 HZ3 -0.02 -0.01 0.02 -0.04 7.13 7.09 1og7A6 TRP 41 HH2 -0.02 -0.01 0.03 -0.04 7.19 7.14 1og7A6 TRP 41 HB2 0.06 -0.04 -0.18 -0.04 3.23 3.02 1og7A6 TRP 41 HB3 0.03 0.17 -0.01 -0.04 3.23 3.37 1og7A6 ASN 42 H 0.05 0.13 -0.44 -0.55 8.53 7.72 1og7A6 ASN 42 HA -0.12 0.09 0.53 -0.75 4.76 4.51 1og7A6 ASN 42 HD21 -0.05 -0.01 0.00 -0.04 7.03 6.93 1og7A6 ASN 42 HD22 -0.04 -0.03 -0.04 -0.04 7.74 7.58 1og7A6 ASN 42 HB2 0.01 0.06 0.05 -0.04 2.88 2.96 1og7A6 ASN 42 HB3 -0.02 0.05 0.16 -0.04 2.79 2.94 1og7A6 LYS 43 H -0.45 0.55 0.12 -0.55 8.42 8.09 1og7A6 LYS 43 HA -0.17 0.17 0.43 -0.75 4.32 4.00 1og7A6 LYS 43 HB2 -0.50 0.03 -0.03 -0.04 1.87 1.33 1og7A6 LYS 43 HB3 -0.22 0.01 0.03 -0.04 1.79 1.57 1og7A6 LYS 43 HG2 -0.11 0.11 -0.07 -0.04 1.46 1.35 1og7A6 LYS 43 HG3 -0.16 -0.13 -0.52 -0.04 1.46 0.60 1og7A6 LYS 43 HD2 -0.09 -0.03 -0.04 -0.04 1.69 1.49 1og7A6 LYS 43 HD3 -0.07 0.02 -0.02 -0.04 1.68 1.57 1og7A6 LYS 43 HE2 -0.02 0.05 -0.06 -0.04 2.99 2.92 1og7A6 LYS 43 HE3 0.02 -0.18 0.02 -0.04 2.99 2.80