============================================================================= 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 -19.093 0.761 -0.136 -99.200 -91.000 TYR 3 0.840 -13.470 7.689 -0.691 -99.200 -91.000 HIS 8 0.900 -15.424 -1.794 -0.703 -99.200 -91.000 HIS 12 0.900 -1.135 -0.220 3.289 -99.200 -91.000 TRP 18 1.040 -5.197 -3.467 -8.451 -99.200 -91.000 TRP6 18 1.020 -5.503 -1.388 -7.334 -99.200 -91.000 TRP 33 1.040 11.133 0.900 9.345 -99.200 -91.000 TRP6 33 1.020 8.957 1.893 9.076 -99.200 -91.000 TRP 41 1.040 17.131 -2.191 2.182 -99.200 -91.000 TRP6 41 1.020 16.990 -4.096 0.723 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1og7A1 LYS 1 HA -0.07 -0.08 0.19 -0.75 4.32 3.61 1og7A1 LYS 1 HB2 -0.11 0.01 0.01 -0.04 1.87 1.75 1og7A1 LYS 1 HB3 -0.08 -0.05 0.03 -0.04 1.79 1.64 1og7A1 LYS 1 HG2 -0.60 -0.01 -0.09 -0.04 1.46 0.72 1og7A1 LYS 1 HG3 -1.32 -0.10 -0.37 -0.04 1.46 -0.37 1og7A1 LYS 1 HD2 -0.24 0.04 -0.12 -0.04 1.69 1.32 1og7A1 LYS 1 HD3 -0.21 -0.02 -0.04 -0.04 1.68 1.37 1og7A1 LYS 1 HE2 -0.35 -0.04 -0.06 -0.04 2.99 2.50 1og7A1 LYS 1 HE3 -0.99 -0.07 -0.20 -0.04 2.99 1.70 1og7A1 TYR 2 H 0.11 0.14 0.08 -0.55 8.29 8.07 1og7A1 TYR 2 HA 0.16 0.13 0.87 -0.75 4.56 4.97 1og7A1 TYR 2 HD2 -0.09 0.02 -0.22 -0.04 7.15 6.82 1og7A1 TYR 2 HE2 -0.10 -0.01 -0.10 -0.04 6.85 6.59 1og7A1 TYR 2 HB2 0.00 0.02 0.13 -0.04 3.06 3.17 1og7A1 TYR 2 HB3 -0.02 0.01 0.17 -0.04 2.98 3.10 1og7A1 TYR 3 H 0.07 0.49 0.30 -0.55 8.29 8.60 1og7A1 TYR 3 HA 0.08 0.17 0.74 -0.75 4.56 4.79 1og7A1 TYR 3 HD2 0.02 -0.04 -0.00 -0.04 7.15 7.08 1og7A1 TYR 3 HE2 0.03 -0.01 -0.04 -0.04 6.85 6.79 1og7A1 TYR 3 HB2 -0.04 -0.06 0.15 -0.04 3.06 3.07 1og7A1 TYR 3 HB3 -0.00 -0.01 0.03 -0.04 2.98 2.95 1og7A1 GLY 4 H -0.17 0.17 0.15 -0.55 8.43 8.04 1og7A1 GLY 4 HA2 0.09 0.20 0.69 -0.51 4.01 4.48 1og7A1 GLY 4 HA3 0.12 0.07 0.25 -0.51 4.01 3.94 1og7A1 ASN 5 H 0.04 0.20 0.11 -0.55 8.53 8.32 1og7A1 ASN 5 HA 0.01 0.08 0.41 -0.75 4.76 4.50 1og7A1 ASN 5 HD21 -0.02 -0.00 0.06 -0.04 7.03 7.03 1og7A1 ASN 5 HD22 -0.03 0.02 0.01 -0.04 7.74 7.70 1og7A1 ASN 5 HB2 -0.03 0.04 0.06 -0.04 2.88 2.92 1og7A1 ASN 5 HB3 -0.07 -0.04 0.18 -0.04 2.79 2.81 1og7A1 GLY 6 H -0.14 0.12 0.41 -0.55 8.43 8.28 1og7A1 GLY 6 HA2 -0.15 0.21 0.43 -0.51 4.01 3.98 1og7A1 GLY 6 HA3 -0.12 0.20 0.69 -0.51 4.01 4.26 1og7A1 VAL 7 H -0.26 0.65 0.26 -0.55 8.24 8.35 1og7A1 VAL 7 HA -0.24 -0.15 0.48 -0.75 4.13 3.47 1og7A1 VAL 7 HB -0.03 0.04 0.27 -0.04 2.12 2.36 1og7A1 VAL 7 HG13 0.06 -0.01 -0.06 -0.04 0.97 0.93 1og7A1 VAL 7 HG23 -0.11 0.01 0.01 -0.04 0.95 0.83 1og7A1 HIS 8 H -0.34 0.04 0.28 -0.55 8.41 7.86 1og7A1 HIS 8 HA 0.01 0.24 0.72 -0.75 4.63 4.84 1og7A1 HIS 8 HD2 0.04 -0.02 -0.02 -0.04 6.97 6.92 1og7A1 HIS 8 HE1 -0.36 0.03 -0.34 -0.04 7.75 7.03 1og7A1 HIS 8 HB2 0.05 -0.02 0.18 -0.04 3.26 3.44 1og7A1 HIS 8 HB3 0.09 0.09 0.04 -0.04 3.20 3.37 1og7A1 CYS 9 H 0.17 0.39 0.02 -0.55 8.50 8.54 1og7A1 CYS 9 HA 0.12 -0.25 0.10 -0.75 4.58 3.79 1og7A1 CYS 9 HB2 0.24 0.25 0.06 -0.04 2.97 3.47 1og7A1 CYS 9 HB3 0.16 -0.02 -0.13 -0.04 2.97 2.93 1og7A1 GLY 10 H 0.08 -0.25 0.05 -0.55 8.43 7.76 1og7A1 GLY 10 HA2 0.02 -0.01 0.33 -0.51 4.01 3.84 1og7A1 GLY 10 HA3 0.03 0.32 0.76 -0.51 4.01 4.61 1og7A1 LYS 11 H -0.01 -0.18 0.19 -0.55 8.42 7.86 1og7A1 LYS 11 HA 0.00 0.24 0.56 -0.75 4.32 4.37 1og7A1 LYS 11 HB2 -0.08 0.06 0.06 -0.04 1.87 1.87 1og7A1 LYS 11 HB3 -0.07 0.14 -0.05 -0.04 1.79 1.77 1og7A1 LYS 11 HG2 -0.31 -0.11 0.02 -0.04 1.46 1.02 1og7A1 LYS 11 HG3 -0.65 0.02 -0.06 -0.04 1.46 0.73 1og7A1 LYS 11 HD2 -0.15 0.04 -0.03 -0.04 1.69 1.50 1og7A1 LYS 11 HD3 -0.13 0.04 -0.05 -0.04 1.68 1.50 1og7A1 LYS 11 HE2 -0.29 -0.03 -0.03 -0.04 2.99 2.60 1og7A1 LYS 11 HE3 -0.48 0.01 -0.03 -0.04 2.99 2.45 1og7A1 HIS 12 H -0.06 0.01 0.17 -0.55 8.41 7.99 1og7A1 HIS 12 HA 0.01 0.22 0.66 -0.75 4.63 4.76 1og7A1 HIS 12 HD2 -0.02 -0.04 -0.25 -0.04 6.97 6.62 1og7A1 HIS 12 HE1 -0.03 0.04 -0.01 -0.04 7.75 7.70 1og7A1 HIS 12 HB2 -0.03 0.04 0.17 -0.04 3.26 3.40 1og7A1 HIS 12 HB3 -0.00 0.12 -0.06 -0.04 3.20 3.21 1og7A1 SER 13 H 0.12 -0.02 0.06 -0.55 8.46 8.08 1og7A1 SER 13 HA 0.09 0.37 0.50 -0.75 4.49 4.70 1og7A1 SER 13 HB2 0.10 0.12 0.09 -0.04 3.95 4.22 1og7A1 SER 13 HB3 0.21 0.12 -0.10 -0.04 3.93 4.12 1og7A1 CYS 14 H 0.11 0.15 -0.04 -0.55 8.50 8.17 1og7A1 CYS 14 HA 0.09 -0.00 0.31 -0.75 4.58 4.22 1og7A1 CYS 14 HB2 0.13 0.05 0.08 -0.04 2.97 3.19 1og7A1 CYS 14 HB3 0.07 0.04 0.03 -0.04 2.97 3.07 1og7A1 THR 15 H 0.00 0.14 0.25 -0.55 8.28 8.12 1og7A1 THR 15 HA 0.13 -0.02 -0.03 -0.75 4.39 3.72 1og7A1 THR 15 HB -0.25 0.35 0.20 -0.04 4.32 4.58 1og7A1 THR 15 HG23 0.09 -0.04 -0.07 -0.04 1.22 1.16 1og7A1 VAL 16 H -0.17 0.23 -0.28 -0.55 8.24 7.46 1og7A1 VAL 16 HA -0.18 -0.03 0.30 -0.75 4.13 3.47 1og7A1 VAL 16 HB -0.32 -0.14 0.36 -0.04 2.12 1.98 1og7A1 VAL 16 HG13 -0.47 0.02 -0.04 -0.04 0.97 0.45 1og7A1 VAL 16 HG23 -0.38 0.06 -0.17 -0.04 0.95 0.43 1og7A1 ASP 17 H 0.11 0.27 0.42 -0.55 8.40 8.65 1og7A1 ASP 17 HA 0.06 0.07 0.24 -0.75 4.63 4.25 1og7A1 ASP 17 HB2 0.04 0.02 0.18 -0.04 2.71 2.90 1og7A1 ASP 17 HB3 -0.02 0.17 0.15 -0.04 2.70 2.96 1og7A1 TRP 18 H 0.49 0.12 0.41 -0.55 7.97 8.45 1og7A1 TRP 18 HA -0.02 0.18 0.87 -0.75 4.62 4.89 1og7A1 TRP 18 HD1 -0.02 0.04 0.02 -0.04 7.22 7.22 1og7A1 TRP 18 HE1 -0.02 0.04 -0.00 -0.04 10.20 10.18 1og7A1 TRP 18 HE3 -0.04 0.15 -0.04 -0.04 7.59 7.62 1og7A1 TRP 18 HZ2 -0.03 0.03 -0.02 -0.04 7.44 7.39 1og7A1 TRP 18 HZ3 -0.04 0.25 -0.10 -0.04 7.13 7.20 1og7A1 TRP 18 HH2 -0.03 0.02 -0.04 -0.04 7.19 7.10 1og7A1 TRP 18 HB2 -0.02 0.01 0.17 -0.04 3.23 3.35 1og7A1 TRP 18 HB3 -0.02 0.05 -0.13 -0.04 3.23 3.09 1og7A1 GLY 19 H 0.33 0.46 0.22 -0.55 8.43 8.89 1og7A1 GLY 19 HA2 0.11 0.13 0.09 -0.51 4.01 3.83 1og7A1 GLY 19 HA3 -0.16 0.06 0.31 -0.51 4.01 3.72 1og7A1 THR 20 H 0.01 0.11 -0.34 -0.55 8.28 7.51 1og7A1 THR 20 HA -0.05 0.09 0.57 -0.75 4.39 4.24 1og7A1 THR 20 HB -0.03 0.05 0.00 -0.04 4.32 4.30 1og7A1 THR 20 HG23 0.02 0.01 0.01 -0.04 1.22 1.22 1og7A1 ALA 21 H -0.21 0.26 -0.20 -0.55 8.40 7.71 1og7A1 ALA 21 HA -0.20 0.07 0.51 -0.75 4.34 3.96 1og7A1 ALA 21 HB3 -0.42 0.02 0.16 -0.04 1.41 1.13 1og7A1 ILE 22 H -0.76 0.36 0.06 -0.55 8.25 7.36 1og7A1 ILE 22 HA -0.37 0.03 0.45 -0.75 4.18 3.54 1og7A1 ILE 22 HB -0.28 0.02 0.07 -0.04 1.89 1.66 1og7A1 ILE 22 HG23 -0.75 0.01 0.03 -0.04 0.93 0.18 1og7A1 ILE 22 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.76 1og7A1 ILE 22 HG12 -1.14 -0.00 0.04 -0.04 1.49 0.35 1og7A1 ILE 22 HG13 -0.34 0.14 0.16 -0.04 1.21 1.13 1og7A1 GLY 23 H -0.30 0.34 -0.25 -0.55 8.43 7.67 1og7A1 GLY 23 HA2 -0.36 0.06 0.31 -0.51 4.01 3.51 1og7A1 GLY 23 HA3 -0.77 0.02 0.44 -0.51 4.01 3.20 1og7A1 ASN 24 H -0.24 0.50 -0.18 -0.55 8.53 8.06 1og7A1 ASN 24 HA -0.17 0.01 0.43 -0.75 4.76 4.27 1og7A1 ASN 24 HD21 -0.11 0.01 -0.06 -0.04 7.03 6.84 1og7A1 ASN 24 HD22 -0.08 -0.01 -0.07 -0.04 7.74 7.54 1og7A1 ASN 24 HB2 -0.12 0.05 0.16 -0.04 2.88 2.94 1og7A1 ASN 24 HB3 -0.15 0.09 0.24 -0.04 2.79 2.93 1og7A1 ILE 25 H -0.21 0.62 -0.02 -0.55 8.25 8.09 1og7A1 ILE 25 HA -0.13 0.01 0.46 -0.75 4.18 3.76 1og7A1 ILE 25 HB -0.20 0.09 0.19 -0.04 1.89 1.93 1og7A1 ILE 25 HG23 -0.11 -0.01 -0.05 -0.04 0.93 0.72 1og7A1 ILE 25 HD13 -0.19 -0.02 -0.10 -0.04 0.88 0.53 1og7A1 ILE 25 HG12 -0.12 -0.02 0.04 -0.04 1.49 1.34 1og7A1 ILE 25 HG13 -0.16 0.03 0.08 -0.04 1.21 1.12 1og7A1 GLY 26 H -0.22 0.65 -0.08 -0.55 8.43 8.24 1og7A1 GLY 26 HA2 -0.16 0.12 0.34 -0.51 4.01 3.80 1og7A1 GLY 26 HA3 -0.08 -0.02 0.44 -0.51 4.01 3.83 1og7A1 ASN 27 H -0.22 0.58 -0.11 -0.55 8.53 8.23 1og7A1 ASN 27 HA -0.03 0.01 0.53 -0.75 4.76 4.51 1og7A1 ASN 27 HD21 -0.13 -0.05 0.07 -0.04 7.03 6.88 1og7A1 ASN 27 HD22 -0.15 0.02 -0.00 -0.04 7.74 7.57 1og7A1 ASN 27 HB2 -0.10 0.14 0.15 -0.04 2.88 3.02 1og7A1 ASN 27 HB3 -0.09 0.04 0.04 -0.04 2.79 2.74 1og7A1 ASN 28 H -0.12 0.51 -0.22 -0.55 8.53 8.15 1og7A1 ASN 28 HA -0.11 0.05 0.54 -0.75 4.76 4.48 1og7A1 ASN 28 HD21 -0.11 0.47 0.03 -0.04 7.03 7.39 1og7A1 ASN 28 HD22 -0.08 -0.06 -0.04 -0.04 7.74 7.52 1og7A1 ASN 28 HB2 -0.12 0.16 0.24 -0.04 2.88 3.12 1og7A1 ASN 28 HB3 -0.12 -0.04 0.02 -0.04 2.79 2.60 1og7A1 ALA 29 H -0.10 0.58 -0.02 -0.55 8.40 8.32 1og7A1 ALA 29 HA -0.14 -0.06 0.68 -0.75 4.34 4.07 1og7A1 ALA 29 HB3 -0.05 0.07 0.12 -0.04 1.41 1.51 1og7A1 ALA 30 H -0.01 0.59 -0.07 -0.55 8.40 8.37 1og7A1 ALA 30 HA 0.29 -0.04 0.49 -0.75 4.34 4.32 1og7A1 ALA 30 HB3 0.12 0.03 0.17 -0.04 1.41 1.68 1og7A1 ALA 31 H -0.09 0.22 -0.70 -0.55 8.40 7.29 1og7A1 ALA 31 HA -0.10 0.13 0.52 -0.75 4.34 4.13 1og7A1 ALA 31 HB3 -0.14 0.00 0.09 -0.04 1.41 1.32 1og7A1 ASN 32 H -0.16 0.29 0.05 -0.55 8.53 8.16 1og7A1 ASN 32 HA -0.60 0.21 0.56 -0.75 4.76 4.19 1og7A1 ASN 32 HD21 -0.39 0.36 0.20 -0.04 7.03 7.16 1og7A1 ASN 32 HD22 -0.55 0.02 -0.01 -0.04 7.74 7.17 1og7A1 ASN 32 HB2 -0.26 -0.15 0.32 -0.04 2.88 2.75 1og7A1 ASN 32 HB3 -0.58 -0.10 -0.06 -0.04 2.79 2.00 1og7A1 TRP 33 H 0.15 0.33 -0.13 -0.55 7.97 7.77 1og7A1 TRP 33 HA -0.02 0.13 0.31 -0.75 4.62 4.28 1og7A1 TRP 33 HD1 0.04 0.00 -0.00 -0.04 7.22 7.22 1og7A1 TRP 33 HE1 0.02 -0.02 0.02 -0.04 10.20 10.17 1og7A1 TRP 33 HE3 -0.01 -0.10 0.21 -0.04 7.59 7.65 1og7A1 TRP 33 HZ2 0.01 -0.02 0.03 -0.04 7.44 7.41 1og7A1 TRP 33 HZ3 0.00 -0.06 0.08 -0.04 7.13 7.11 1og7A1 TRP 33 HH2 0.01 -0.03 0.04 -0.04 7.19 7.16 1og7A1 TRP 33 HB2 0.02 0.07 -0.18 -0.04 3.23 3.10 1og7A1 TRP 33 HB3 0.06 0.09 0.13 -0.04 3.23 3.47 1og7A1 ALA 34 H 0.26 0.72 -0.91 -0.55 8.40 7.92 1og7A1 ALA 34 HA 0.07 0.15 0.49 -0.75 4.34 4.29 1og7A1 ALA 34 HB3 0.27 -0.01 -0.03 -0.04 1.41 1.59 1og7A1 THR 35 H 0.05 0.00 -0.37 -0.55 8.28 7.42 1og7A1 THR 35 HA 0.03 0.21 0.19 -0.75 4.39 4.06 1og7A1 THR 35 HB -0.00 0.09 -0.48 -0.04 4.32 3.89 1og7A1 THR 35 HG23 0.01 0.01 -0.06 -0.04 1.22 1.14 1og7A1 GLY 36 H -0.13 0.33 0.30 -0.55 8.43 8.37 1og7A1 GLY 36 HA2 -0.08 0.10 0.48 -0.51 4.01 4.00 1og7A1 GLY 36 HA3 -0.18 0.07 0.38 -0.51 4.01 3.77 1og7A1 GLY 37 H -0.09 -0.05 -0.71 -0.55 8.43 7.03 1og7A1 GLY 37 HA2 0.04 0.22 0.63 -0.51 4.01 4.39 1og7A1 GLY 37 HA3 0.11 -0.08 0.05 -0.51 4.01 3.57 1og7A1 ASN 38 H -0.00 0.46 -0.08 -0.55 8.53 8.36 1og7A1 ASN 38 HA 0.01 0.04 0.41 -0.75 4.76 4.47 1og7A1 ASN 38 HD21 -0.02 0.00 -0.11 -0.04 7.03 6.86 1og7A1 ASN 38 HD22 -0.02 -0.03 -0.05 -0.04 7.74 7.60 1og7A1 ASN 38 HB2 -0.00 0.18 0.23 -0.04 2.88 3.25 1og7A1 ASN 38 HB3 -0.00 0.06 0.14 -0.04 2.79 2.94 1og7A1 ALA 39 H 0.05 0.50 0.01 -0.55 8.40 8.40 1og7A1 ALA 39 HA 0.03 0.17 0.65 -0.75 4.34 4.43 1og7A1 ALA 39 HB3 0.04 -0.02 0.14 -0.04 1.41 1.53 1og7A1 GLY 40 H 0.07 0.53 -0.68 -0.55 8.43 7.80 1og7A1 GLY 40 HA2 0.07 0.08 0.48 -0.51 4.01 4.14 1og7A1 GLY 40 HA3 0.09 0.14 0.27 -0.51 4.01 4.00 1og7A1 TRP 41 H 0.22 -0.01 -0.47 -0.55 7.97 7.17 1og7A1 TRP 41 HA 0.03 0.03 0.16 -0.75 4.62 4.08 1og7A1 TRP 41 HD1 0.05 0.00 -0.01 -0.04 7.22 7.23 1og7A1 TRP 41 HE1 0.05 0.13 0.08 -0.04 10.20 10.42 1og7A1 TRP 41 HE3 0.01 0.02 -0.02 -0.04 7.59 7.55 1og7A1 TRP 41 HZ2 0.01 0.06 0.05 -0.04 7.44 7.52 1og7A1 TRP 41 HZ3 0.01 -0.01 -0.01 -0.04 7.13 7.08 1og7A1 TRP 41 HH2 0.00 -0.00 0.01 -0.04 7.19 7.16 1og7A1 TRP 41 HB2 0.03 -0.18 -0.11 -0.04 3.23 2.92 1og7A1 TRP 41 HB3 0.02 0.12 -0.05 -0.04 3.23 3.28 1og7A1 ASN 42 H 0.09 0.09 -0.34 -0.55 8.53 7.83 1og7A1 ASN 42 HA -0.05 0.00 0.31 -0.75 4.76 4.27 1og7A1 ASN 42 HD21 -0.01 0.03 0.01 -0.04 7.03 7.01 1og7A1 ASN 42 HD22 -0.02 -0.01 -0.02 -0.04 7.74 7.65 1og7A1 ASN 42 HB2 0.01 0.06 0.03 -0.04 2.88 2.94 1og7A1 ASN 42 HB3 0.01 -0.01 0.08 -0.04 2.79 2.83 1og7A1 LYS 43 H -0.15 0.09 0.13 -0.55 8.42 7.94 1og7A1 LYS 43 HA -0.14 0.16 0.49 -0.75 4.32 4.07 1og7A1 LYS 43 HB2 -0.41 0.03 0.06 -0.04 1.87 1.52 1og7A1 LYS 43 HB3 -0.26 -0.03 0.07 -0.04 1.79 1.53 1og7A1 LYS 43 HG2 -0.26 0.01 -0.02 -0.04 1.46 1.14 1og7A1 LYS 43 HG3 -0.57 0.11 -0.53 -0.04 1.46 0.43 1og7A1 LYS 43 HD2 -1.15 0.01 -0.02 -0.04 1.69 0.49 1og7A1 LYS 43 HD3 -0.40 -0.05 -0.00 -0.04 1.68 1.19 1og7A1 LYS 43 HE2 -0.58 0.01 -0.06 -0.04 2.99 2.32 1og7A1 LYS 43 HE3 -0.31 -0.01 0.00 -0.04 2.99 2.63