============================================================================= 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 -16.158 5.382 -8.296 -99.200 -91.000 TYR 3 0.840 -10.460 10.437 -5.204 -99.200 -91.000 HIS 8 0.900 -14.464 1.694 -5.575 -99.200 -91.000 HIS 12 0.900 -9.803 3.579 6.790 -99.200 -91.000 TRP 18 1.040 -5.116 -3.099 -8.364 -99.200 -91.000 TRP6 18 1.020 -5.321 -1.030 -7.199 -99.200 -91.000 TRP 33 1.040 11.301 2.419 8.484 -99.200 -91.000 TRP6 33 1.020 9.130 1.737 9.213 -99.200 -91.000 TRP 41 1.040 14.897 -8.527 -2.884 -99.200 -91.000 TRP6 41 1.020 14.972 -10.492 -1.501 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1og7A9 LYS 1 HA -0.14 -0.08 0.23 -0.75 4.32 3.58 1og7A9 LYS 1 HB2 -0.34 -0.06 0.05 -0.04 1.87 1.47 1og7A9 LYS 1 HB3 -0.82 0.09 -0.09 -0.04 1.79 0.92 1og7A9 LYS 1 HG2 -0.13 -0.00 0.05 -0.04 1.46 1.34 1og7A9 LYS 1 HG3 -0.07 -0.00 0.06 -0.04 1.46 1.40 1og7A9 LYS 1 HD2 0.03 -0.02 0.00 -0.04 1.69 1.66 1og7A9 LYS 1 HD3 -0.17 0.01 0.00 -0.04 1.68 1.48 1og7A9 LYS 1 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1og7A9 LYS 1 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 1og7A9 TYR 2 H 0.01 0.11 0.11 -0.55 8.29 7.98 1og7A9 TYR 2 HA 0.06 0.17 0.87 -0.75 4.56 4.90 1og7A9 TYR 2 HD2 -0.06 -0.07 -0.23 -0.04 7.15 6.75 1og7A9 TYR 2 HE2 -0.02 -0.02 -0.09 -0.04 6.85 6.68 1og7A9 TYR 2 HB2 -0.03 -0.02 0.13 -0.04 3.06 3.09 1og7A9 TYR 2 HB3 -0.07 -0.03 0.09 -0.04 2.98 2.93 1og7A9 TYR 3 H -0.35 0.69 0.20 -0.55 8.29 8.27 1og7A9 TYR 3 HA 0.04 0.17 0.78 -0.75 4.56 4.79 1og7A9 TYR 3 HD2 -0.01 -0.07 -0.10 -0.04 7.15 6.92 1og7A9 TYR 3 HE2 0.01 0.01 -0.04 -0.04 6.85 6.78 1og7A9 TYR 3 HB2 -0.13 -0.03 -0.02 -0.04 3.06 2.84 1og7A9 TYR 3 HB3 -0.06 -0.10 0.00 -0.04 2.98 2.78 1og7A9 GLY 4 H 0.19 0.22 0.13 -0.55 8.43 8.42 1og7A9 GLY 4 HA2 0.09 0.08 0.33 -0.51 4.01 4.00 1og7A9 GLY 4 HA3 0.14 0.12 0.24 -0.51 4.01 4.00 1og7A9 ASN 5 H 0.01 0.02 -0.31 -0.55 8.53 7.71 1og7A9 ASN 5 HA -0.05 0.16 0.62 -0.75 4.76 4.74 1og7A9 ASN 5 HD21 -0.07 0.05 -0.03 -0.04 7.03 6.94 1og7A9 ASN 5 HD22 -0.11 0.01 -0.07 -0.04 7.74 7.54 1og7A9 ASN 5 HB2 -0.08 0.04 0.10 -0.04 2.88 2.90 1og7A9 ASN 5 HB3 -0.05 0.02 0.06 -0.04 2.79 2.77 1og7A9 GLY 6 H -0.13 0.46 -0.20 -0.55 8.43 8.01 1og7A9 GLY 6 HA2 -0.19 0.11 0.65 -0.51 4.01 4.07 1og7A9 GLY 6 HA3 -0.18 0.07 0.28 -0.51 4.01 3.67 1og7A9 VAL 7 H -0.23 -0.04 -0.16 -0.55 8.24 7.26 1og7A9 VAL 7 HA -0.42 0.06 0.16 -0.75 4.13 3.17 1og7A9 VAL 7 HB -0.05 -0.08 -0.06 -0.04 2.12 1.89 1og7A9 VAL 7 HG13 0.04 -0.01 -0.41 -0.04 0.97 0.55 1og7A9 VAL 7 HG23 -0.11 0.02 -0.17 -0.04 0.95 0.65 1og7A9 HIS 8 H -0.37 0.43 -0.11 -0.55 8.41 7.81 1og7A9 HIS 8 HA -0.04 0.15 0.72 -0.75 4.63 4.71 1og7A9 HIS 8 HD2 0.04 -0.13 0.02 -0.04 6.97 6.85 1og7A9 HIS 8 HE1 -0.04 0.03 0.07 -0.04 7.75 7.77 1og7A9 HIS 8 HB2 0.03 -0.11 0.19 -0.04 3.26 3.34 1og7A9 HIS 8 HB3 0.07 -0.00 0.05 -0.04 3.20 3.27 1og7A9 CYS 9 H 0.13 0.82 0.03 -0.55 8.50 8.94 1og7A9 CYS 9 HA 0.09 -0.28 0.70 -0.75 4.58 4.34 1og7A9 CYS 9 HB2 0.23 0.28 0.18 -0.04 2.97 3.62 1og7A9 CYS 9 HB3 0.13 0.01 -0.03 -0.04 2.97 3.03 1og7A9 GLY 10 H 0.05 0.26 -0.04 -0.55 8.43 8.16 1og7A9 GLY 10 HA2 -0.02 0.04 0.38 -0.51 4.01 3.89 1og7A9 GLY 10 HA3 -0.03 0.19 0.53 -0.51 4.01 4.19 1og7A9 LYS 11 H -0.06 0.57 0.00 -0.55 8.42 8.38 1og7A9 LYS 11 HA -0.06 0.10 0.35 -0.75 4.32 3.96 1og7A9 LYS 11 HB2 -0.53 0.07 0.15 -0.04 1.87 1.52 1og7A9 LYS 11 HB3 -0.12 0.03 0.03 -0.04 1.79 1.69 1og7A9 LYS 11 HG2 -0.06 0.05 0.03 -0.04 1.46 1.43 1og7A9 LYS 11 HG3 -0.12 -0.06 -0.21 -0.04 1.46 1.03 1og7A9 LYS 11 HD2 -0.08 0.00 -0.04 -0.04 1.69 1.53 1og7A9 LYS 11 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 1og7A9 LYS 11 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1og7A9 LYS 11 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 1og7A9 HIS 12 H -0.50 0.55 -0.01 -0.55 8.41 7.90 1og7A9 HIS 12 HA 0.03 0.18 0.67 -0.75 4.63 4.76 1og7A9 HIS 12 HD2 0.02 0.01 -0.04 -0.04 6.97 6.91 1og7A9 HIS 12 HE1 0.02 -0.03 0.04 -0.04 7.75 7.74 1og7A9 HIS 12 HB2 0.02 0.02 0.00 -0.04 3.26 3.26 1og7A9 HIS 12 HB3 0.02 0.05 -0.10 -0.04 3.20 3.13 1og7A9 SER 13 H 0.06 0.15 -0.03 -0.55 8.46 8.10 1og7A9 SER 13 HA 0.16 0.17 0.20 -0.75 4.49 4.26 1og7A9 SER 13 HB2 0.11 -0.06 0.18 -0.04 3.95 4.14 1og7A9 SER 13 HB3 0.12 -0.01 0.05 -0.04 3.93 4.05 1og7A9 CYS 14 H 0.08 -0.04 -0.01 -0.55 8.50 7.98 1og7A9 CYS 14 HA 0.08 0.01 -0.10 -0.75 4.58 3.82 1og7A9 CYS 14 HB2 0.06 0.15 -0.20 -0.04 2.97 2.94 1og7A9 CYS 14 HB3 0.06 -0.04 0.03 -0.04 2.97 2.97 1og7A9 THR 15 H 0.06 0.36 -0.08 -0.55 8.28 8.07 1og7A9 THR 15 HA 0.21 0.01 0.55 -0.75 4.39 4.40 1og7A9 THR 15 HB 0.09 0.09 0.07 -0.04 4.32 4.52 1og7A9 THR 15 HG23 0.12 -0.05 -0.25 -0.04 1.22 0.99 1og7A9 VAL 16 H 0.18 0.10 0.11 -0.55 8.24 8.08 1og7A9 VAL 16 HA -0.61 0.40 0.68 -0.75 4.13 3.84 1og7A9 VAL 16 HB -0.85 -0.30 0.14 -0.04 2.12 1.07 1og7A9 VAL 16 HG13 -0.51 0.05 -0.09 -0.04 0.97 0.37 1og7A9 VAL 16 HG23 -1.09 0.02 -0.11 -0.04 0.95 -0.27 1og7A9 ASP 17 H 0.14 -0.13 0.05 -0.55 8.40 7.90 1og7A9 ASP 17 HA 0.10 0.14 0.34 -0.75 4.63 4.46 1og7A9 ASP 17 HB2 0.03 0.25 0.12 -0.04 2.71 3.08 1og7A9 ASP 17 HB3 -0.01 -0.07 -0.02 -0.04 2.70 2.56 1og7A9 TRP 18 H 0.33 0.21 0.15 -0.55 7.97 8.11 1og7A9 TRP 18 HA -0.01 0.19 0.57 -0.75 4.62 4.61 1og7A9 TRP 18 HD1 -0.02 0.06 0.05 -0.04 7.22 7.27 1og7A9 TRP 18 HE1 -0.03 0.08 0.02 -0.04 10.20 10.22 1og7A9 TRP 18 HE3 -0.06 -0.27 -0.16 -0.04 7.59 7.06 1og7A9 TRP 18 HZ2 -0.05 0.08 -0.00 -0.04 7.44 7.43 1og7A9 TRP 18 HZ3 -0.07 0.07 0.06 -0.04 7.13 7.15 1og7A9 TRP 18 HH2 -0.06 0.10 -0.00 -0.04 7.19 7.19 1og7A9 TRP 18 HB2 -0.02 0.03 0.23 -0.04 3.23 3.42 1og7A9 TRP 18 HB3 -0.02 0.10 0.13 -0.04 3.23 3.40 1og7A9 GLY 19 H 0.32 0.23 -0.56 -0.55 8.43 7.88 1og7A9 GLY 19 HA2 0.11 0.15 0.27 -0.51 4.01 4.03 1og7A9 GLY 19 HA3 -0.10 0.09 0.40 -0.51 4.01 3.88 1og7A9 THR 20 H 0.01 0.13 -0.26 -0.55 8.28 7.61 1og7A9 THR 20 HA -0.06 0.12 0.59 -0.75 4.39 4.28 1og7A9 THR 20 HB -0.02 -0.01 0.04 -0.04 4.32 4.30 1og7A9 THR 20 HG23 -0.03 0.02 -0.03 -0.04 1.22 1.14 1og7A9 ALA 21 H -0.21 0.30 -0.17 -0.55 8.40 7.77 1og7A9 ALA 21 HA -0.19 0.08 0.50 -0.75 4.34 3.98 1og7A9 ALA 21 HB3 -0.42 0.01 0.17 -0.04 1.41 1.13 1og7A9 ILE 22 H -0.83 0.33 0.05 -0.55 8.25 7.26 1og7A9 ILE 22 HA -0.37 0.05 0.41 -0.75 4.18 3.51 1og7A9 ILE 22 HB -0.31 0.05 0.06 -0.04 1.89 1.65 1og7A9 ILE 22 HG23 -0.84 0.01 0.04 -0.04 0.93 0.09 1og7A9 ILE 22 HD13 -0.03 0.03 0.03 -0.04 0.88 0.87 1og7A9 ILE 22 HG12 -1.28 -0.06 0.06 -0.04 1.49 0.16 1og7A9 ILE 22 HG13 -0.37 0.08 0.12 -0.04 1.21 1.00 1og7A9 GLY 23 H -0.24 0.34 -0.31 -0.55 8.43 7.67 1og7A9 GLY 23 HA2 -0.10 0.12 0.34 -0.51 4.01 3.86 1og7A9 GLY 23 HA3 -0.10 0.03 0.39 -0.51 4.01 3.81 1og7A9 ASN 24 H -0.13 0.56 -0.11 -0.55 8.53 8.31 1og7A9 ASN 24 HA -0.08 0.01 0.47 -0.75 4.76 4.40 1og7A9 ASN 24 HD21 -0.11 0.02 -0.07 -0.04 7.03 6.83 1og7A9 ASN 24 HD22 -0.10 -0.01 -0.06 -0.04 7.74 7.52 1og7A9 ASN 24 HB2 -0.09 0.04 0.17 -0.04 2.88 2.97 1og7A9 ASN 24 HB3 -0.12 0.09 0.23 -0.04 2.79 2.95 1og7A9 ILE 25 H -0.15 0.54 -0.04 -0.55 8.25 8.04 1og7A9 ILE 25 HA -0.11 0.01 0.44 -0.75 4.18 3.77 1og7A9 ILE 25 HB -0.16 0.06 0.16 -0.04 1.89 1.91 1og7A9 ILE 25 HG23 -0.10 -0.01 -0.05 -0.04 0.93 0.73 1og7A9 ILE 25 HD13 -0.17 -0.03 -0.07 -0.04 0.88 0.57 1og7A9 ILE 25 HG12 -0.12 -0.02 0.04 -0.04 1.49 1.35 1og7A9 ILE 25 HG13 -0.15 0.06 0.09 -0.04 1.21 1.17 1og7A9 GLY 26 H -0.12 0.61 -0.11 -0.55 8.43 8.27 1og7A9 GLY 26 HA2 -0.10 0.11 0.33 -0.51 4.01 3.84 1og7A9 GLY 26 HA3 -0.09 -0.01 0.44 -0.51 4.01 3.84 1og7A9 ASN 27 H -0.08 0.58 -0.08 -0.55 8.53 8.40 1og7A9 ASN 27 HA -0.06 0.02 0.48 -0.75 4.76 4.45 1og7A9 ASN 27 HD21 -0.01 0.01 0.01 -0.04 7.03 7.00 1og7A9 ASN 27 HD22 0.06 -0.00 -0.01 -0.04 7.74 7.75 1og7A9 ASN 27 HB2 -0.04 0.06 0.12 -0.04 2.88 2.98 1og7A9 ASN 27 HB3 -0.04 0.06 0.13 -0.04 2.79 2.89 1og7A9 ASN 28 H -0.07 0.60 -0.09 -0.55 8.53 8.42 1og7A9 ASN 28 HA -0.04 0.01 0.48 -0.75 4.76 4.46 1og7A9 ASN 28 HD21 -0.10 0.06 -0.04 -0.04 7.03 6.91 1og7A9 ASN 28 HD22 -0.16 -0.04 -0.05 -0.04 7.74 7.45 1og7A9 ASN 28 HB2 -0.09 0.03 0.12 -0.04 2.88 2.89 1og7A9 ASN 28 HB3 -0.09 0.13 0.21 -0.04 2.79 3.00 1og7A9 ALA 29 H -0.07 0.59 -0.06 -0.55 8.40 8.32 1og7A9 ALA 29 HA -0.03 0.09 0.60 -0.75 4.34 4.24 1og7A9 ALA 29 HB3 -0.07 0.03 0.16 -0.04 1.41 1.49 1og7A9 ALA 30 H -0.10 0.69 -0.01 -0.55 8.40 8.43 1og7A9 ALA 30 HA -0.32 0.04 0.39 -0.75 4.34 3.71 1og7A9 ALA 30 HB3 -0.27 0.01 0.14 -0.04 1.41 1.25 1og7A9 ALA 31 H 0.01 0.38 -0.52 -0.55 8.40 7.72 1og7A9 ALA 31 HA 0.44 0.12 0.79 -0.75 4.34 4.94 1og7A9 ALA 31 HB3 0.13 0.02 0.10 -0.04 1.41 1.62 1og7A9 ASN 32 H 0.05 0.46 -0.04 -0.55 8.53 8.46 1og7A9 ASN 32 HA 0.12 -0.11 0.60 -0.75 4.76 4.62 1og7A9 ASN 32 HD21 0.03 0.60 0.09 -0.04 7.03 7.71 1og7A9 ASN 32 HD22 0.08 -0.04 -0.03 -0.04 7.74 7.71 1og7A9 ASN 32 HB2 0.03 0.41 0.10 -0.04 2.88 3.38 1og7A9 ASN 32 HB3 0.06 -0.52 -0.09 -0.04 2.79 2.20 1og7A9 TRP 33 H 0.04 0.17 -0.84 -0.55 7.97 6.80 1og7A9 TRP 33 HA -0.00 0.21 0.26 -0.75 4.62 4.34 1og7A9 TRP 33 HD1 0.00 -0.02 -0.32 -0.04 7.22 6.84 1og7A9 TRP 33 HE1 -0.00 -0.03 -0.04 -0.04 10.20 10.09 1og7A9 TRP 33 HE3 -0.00 -0.03 0.15 -0.04 7.59 7.66 1og7A9 TRP 33 HZ2 -0.00 -0.03 0.00 -0.04 7.44 7.36 1og7A9 TRP 33 HZ3 -0.01 -0.05 -0.01 -0.04 7.13 7.02 1og7A9 TRP 33 HH2 -0.01 -0.04 0.01 -0.04 7.19 7.11 1og7A9 TRP 33 HB2 0.00 0.10 -0.04 -0.04 3.23 3.25 1og7A9 TRP 33 HB3 0.01 -0.18 -0.13 -0.04 3.23 2.89 1og7A9 ALA 34 H 0.31 0.10 -0.26 -0.55 8.40 8.00 1og7A9 ALA 34 HA 0.18 0.08 0.42 -0.75 4.34 4.27 1og7A9 ALA 34 HB3 0.13 -0.05 0.13 -0.04 1.41 1.57 1og7A9 THR 35 H 0.05 0.52 0.00 -0.55 8.28 8.31 1og7A9 THR 35 HA -0.00 0.21 0.06 -0.75 4.39 3.90 1og7A9 THR 35 HB 0.03 0.02 -0.06 -0.04 4.32 4.26 1og7A9 THR 35 HG23 0.01 -0.08 -0.24 -0.04 1.22 0.88 1og7A9 GLY 36 H 0.01 0.15 -0.11 -0.55 8.43 7.93 1og7A9 GLY 36 HA2 -0.03 0.21 0.61 -0.51 4.01 4.30 1og7A9 GLY 36 HA3 -0.04 0.18 0.26 -0.51 4.01 3.91 1og7A9 GLY 37 H 0.02 0.09 -0.20 -0.55 8.43 7.80 1og7A9 GLY 37 HA2 0.05 0.13 0.38 -0.51 4.01 4.06 1og7A9 GLY 37 HA3 0.08 0.01 0.34 -0.51 4.01 3.93 1og7A9 ASN 38 H 0.07 0.04 0.10 -0.55 8.53 8.19 1og7A9 ASN 38 HA 0.04 0.33 0.83 -0.75 4.76 5.21 1og7A9 ASN 38 HD21 0.03 0.04 -0.00 -0.04 7.03 7.05 1og7A9 ASN 38 HD22 0.02 0.02 -0.04 -0.04 7.74 7.70 1og7A9 ASN 38 HB2 0.04 0.05 -0.13 -0.04 2.88 2.80 1og7A9 ASN 38 HB3 0.06 -0.15 0.10 -0.04 2.79 2.76 1og7A9 ALA 39 H 0.09 0.15 0.16 -0.55 8.40 8.25 1og7A9 ALA 39 HA 0.06 0.14 0.22 -0.75 4.34 4.00 1og7A9 ALA 39 HB3 0.09 0.03 0.10 -0.04 1.41 1.58 1og7A9 GLY 40 H 0.12 -0.15 -0.33 -0.55 8.43 7.52 1og7A9 GLY 40 HA2 0.17 0.01 0.24 -0.51 4.01 3.92 1og7A9 GLY 40 HA3 0.16 0.21 0.61 -0.51 4.01 4.47 1og7A9 TRP 41 H 0.26 -0.01 -0.05 -0.55 7.97 7.63 1og7A9 TRP 41 HA 0.01 0.25 0.70 -0.75 4.62 4.83 1og7A9 TRP 41 HD1 -0.00 -0.00 0.04 -0.04 7.22 7.21 1og7A9 TRP 41 HE1 -0.00 -0.01 0.02 -0.04 10.20 10.16 1og7A9 TRP 41 HE3 0.00 0.12 -0.08 -0.04 7.59 7.60 1og7A9 TRP 41 HZ2 -0.00 -0.02 0.00 -0.04 7.44 7.38 1og7A9 TRP 41 HZ3 0.00 0.01 0.00 -0.04 7.13 7.10 1og7A9 TRP 41 HH2 -0.00 -0.02 -0.00 -0.04 7.19 7.13 1og7A9 TRP 41 HB2 0.00 -0.04 -0.14 -0.04 3.23 3.02 1og7A9 TRP 41 HB3 0.00 0.01 0.02 -0.04 3.23 3.22 1og7A9 ASN 42 H 0.07 0.22 -0.18 -0.55 8.53 8.10 1og7A9 ASN 42 HA -0.06 0.17 0.74 -0.75 4.76 4.86 1og7A9 ASN 42 HD21 0.01 0.06 0.05 -0.04 7.03 7.10 1og7A9 ASN 42 HD22 0.01 -0.05 0.05 -0.04 7.74 7.70 1og7A9 ASN 42 HB2 0.07 -0.14 -0.28 -0.04 2.88 2.49 1og7A9 ASN 42 HB3 0.04 0.05 0.05 -0.04 2.79 2.88 1og7A9 LYS 43 H -0.09 0.20 -0.23 -0.55 8.42 7.74 1og7A9 LYS 43 HA -0.04 0.21 0.55 -0.75 4.32 4.28 1og7A9 LYS 43 HB2 -0.02 0.00 0.02 -0.04 1.87 1.84 1og7A9 LYS 43 HB3 -0.00 0.05 -0.20 -0.04 1.79 1.59 1og7A9 LYS 43 HG2 -0.03 -0.01 -0.00 -0.04 1.46 1.37 1og7A9 LYS 43 HG3 -0.00 -0.00 -0.02 -0.04 1.46 1.39 1og7A9 LYS 43 HD2 0.03 0.02 -0.24 -0.04 1.69 1.46 1og7A9 LYS 43 HD3 -0.03 -0.09 -0.15 -0.04 1.68 1.37 1og7A9 LYS 43 HE2 -0.01 -0.07 -0.00 -0.04 2.99 2.87 1og7A9 LYS 43 HE3 0.02 -0.05 0.02 -0.04 2.99 2.93