============================================================================= 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 -18.781 -5.721 -2.179 -99.200 -91.000 TYR 3 0.840 -11.526 2.673 -4.753 -99.200 -91.000 HIS 8 0.900 -11.907 -1.922 4.561 -99.200 -91.000 HIS 12 0.900 -20.655 1.024 6.374 -99.200 -91.000 TRP 18 1.040 -4.341 3.682 2.484 -99.200 -91.000 TRP6 18 1.020 -2.484 4.285 3.888 -99.200 -91.000 TRP 33 1.040 16.353 5.886 -4.440 -99.200 -91.000 TRP6 33 1.020 17.185 7.977 -3.616 -99.200 -91.000 TRP 41 1.040 7.941 -2.148 -2.640 -99.200 -91.000 TRP6 41 1.020 9.327 -0.240 -2.992 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohmA3 LYS 1 HA -0.10 -0.22 0.24 -0.75 4.32 3.48 1ohmA3 LYS 1 HB2 -0.15 0.06 0.09 -0.04 1.87 1.82 1ohmA3 LYS 1 HB3 -0.33 0.05 -0.00 -0.04 1.79 1.47 1ohmA3 LYS 1 HG2 -1.28 -0.04 0.04 -0.04 1.46 0.14 1ohmA3 LYS 1 HG3 -0.33 -0.08 0.08 -0.04 1.46 1.09 1ohmA3 LYS 1 HD2 -0.19 0.07 0.04 -0.04 1.69 1.56 1ohmA3 LYS 1 HD3 -0.61 0.03 -0.00 -0.04 1.68 1.06 1ohmA3 LYS 1 HE2 -0.55 -0.04 0.01 -0.04 2.99 2.37 1ohmA3 LYS 1 HE3 -0.17 -0.01 0.01 -0.04 2.99 2.77 1ohmA3 TYR 2 H -0.18 0.02 0.13 -0.55 8.29 7.71 1ohmA3 TYR 2 HA 0.08 -0.03 0.31 -0.75 4.56 4.16 1ohmA3 TYR 2 HB2 0.05 0.19 0.06 -0.04 3.06 3.33 1ohmA3 TYR 2 HB3 0.04 -0.00 0.14 -0.04 2.98 3.12 1ohmA3 TYR 2 HD2 0.04 0.07 -0.10 -0.04 7.15 7.13 1ohmA3 TYR 2 HE2 0.04 0.01 -0.02 -0.04 6.85 6.83 1ohmA3 TYR 3 H 0.23 -0.01 -0.25 -0.55 8.29 7.71 1ohmA3 TYR 3 HA 0.07 0.17 0.40 -0.75 4.56 4.44 1ohmA3 TYR 3 HB2 0.05 0.13 0.02 -0.04 3.06 3.21 1ohmA3 TYR 3 HB3 0.05 -0.10 0.07 -0.04 2.98 2.96 1ohmA3 TYR 3 HD2 0.06 0.09 -0.01 -0.04 7.15 7.24 1ohmA3 TYR 3 HE2 0.05 -0.04 -0.15 -0.04 6.85 6.67 1ohmA3 GLY 4 H 0.22 0.14 0.02 -0.55 8.43 8.26 1ohmA3 GLY 4 HA2 0.00 0.17 0.13 -0.51 4.01 3.80 1ohmA3 GLY 4 HA3 0.07 0.01 0.29 -0.51 4.01 3.88 1ohmA3 ASN 5 H -0.73 0.06 -0.47 -0.55 8.53 6.84 1ohmA3 ASN 5 HA -0.12 0.21 0.68 -0.75 4.76 4.77 1ohmA3 ASN 5 HB2 -1.16 -0.01 0.01 -0.04 2.88 1.68 1ohmA3 ASN 5 HB3 -0.20 -0.01 0.14 -0.04 2.79 2.68 1ohmA3 ASN 5 HD21 -0.39 0.47 0.07 -0.04 7.03 7.14 1ohmA3 ASN 5 HD22 -0.15 -0.03 -0.01 -0.04 7.74 7.51 1ohmA3 GLY 6 H 0.14 0.08 -0.29 -0.55 8.43 7.82 1ohmA3 GLY 6 HA2 0.29 0.22 0.56 -0.51 4.01 4.57 1ohmA3 GLY 6 HA3 0.24 -0.00 0.22 -0.51 4.01 3.97 1ohmA3 VAL 7 H 0.52 0.13 0.05 -0.55 8.24 8.38 1ohmA3 VAL 7 HA 0.27 0.14 0.54 -0.75 4.13 4.32 1ohmA3 VAL 7 HB 0.13 -0.00 -0.21 -0.04 2.12 1.99 1ohmA3 VAL 7 HG13 -0.02 -0.02 -0.39 -0.04 0.97 0.51 1ohmA3 VAL 7 HG23 0.19 0.04 -0.39 -0.04 0.95 0.75 1ohmA3 HIS 8 H 0.24 0.75 0.16 -0.55 8.41 9.01 1ohmA3 HIS 8 HA 0.05 -0.00 0.45 -0.75 4.63 4.38 1ohmA3 HIS 8 HB2 -0.02 0.00 0.10 -0.04 3.26 3.30 1ohmA3 HIS 8 HB3 0.03 0.08 0.01 -0.04 3.20 3.27 1ohmA3 HIS 8 HD2 -0.05 0.05 -0.04 -0.04 6.97 6.89 1ohmA3 HIS 8 HE1 -0.07 -0.02 -0.03 -0.04 7.75 7.58 1ohmA3 CYS 9 H -0.06 0.20 0.07 -0.55 8.50 8.16 1ohmA3 CYS 9 HA -0.21 -0.11 0.81 -0.75 4.58 4.32 1ohmA3 CYS 9 HB2 -0.04 0.09 0.24 -0.04 2.97 3.22 1ohmA3 CYS 9 HB3 0.01 0.10 0.16 -0.04 2.97 3.20 1ohmA3 GLY 10 H -0.67 0.28 -0.19 -0.55 8.43 7.30 1ohmA3 GLY 10 HA2 -0.33 0.06 0.34 -0.51 4.01 3.57 1ohmA3 GLY 10 HA3 -0.23 0.19 0.38 -0.51 4.01 3.83 1ohmA3 LYS 11 H -0.29 0.09 0.13 -0.55 8.42 7.80 1ohmA3 LYS 11 HA -0.29 0.22 0.62 -0.75 4.32 4.12 1ohmA3 LYS 11 HB2 -0.13 -0.09 0.09 -0.04 1.87 1.70 1ohmA3 LYS 11 HB3 -0.08 0.09 0.16 -0.04 1.79 1.92 1ohmA3 LYS 11 HG2 -0.08 0.09 0.06 -0.04 1.46 1.48 1ohmA3 LYS 11 HG3 -0.09 -0.06 0.06 -0.04 1.46 1.33 1ohmA3 LYS 11 HD2 -0.04 0.04 0.04 -0.04 1.69 1.69 1ohmA3 LYS 11 HD3 -0.04 0.04 0.02 -0.04 1.68 1.66 1ohmA3 LYS 11 HE2 -0.04 -0.03 0.03 -0.04 2.99 2.91 1ohmA3 LYS 11 HE3 -0.05 -0.04 0.02 -0.04 2.99 2.88 1ohmA3 HIS 12 H -0.46 -0.08 -0.91 -0.55 8.41 6.41 1ohmA3 HIS 12 HA -0.10 -0.05 0.10 -0.75 4.63 3.83 1ohmA3 HIS 12 HB2 -0.05 0.13 0.03 -0.04 3.26 3.34 1ohmA3 HIS 12 HB3 -0.06 0.01 0.09 -0.04 3.20 3.20 1ohmA3 HIS 12 HD2 -0.04 0.08 -0.25 -0.04 6.97 6.72 1ohmA3 HIS 12 HE1 -0.05 -0.05 0.07 -0.04 7.75 7.68 1ohmA3 SER 13 H -0.08 -0.01 -0.62 -0.55 8.46 7.20 1ohmA3 SER 13 HA -0.01 0.17 0.53 -0.75 4.49 4.43 1ohmA3 SER 13 HB2 -0.02 0.05 -0.01 -0.04 3.95 3.93 1ohmA3 SER 13 HB3 -0.03 0.08 0.02 -0.04 3.93 3.97 1ohmA3 CYS 14 H -0.12 -0.19 -0.31 -0.55 8.50 7.33 1ohmA3 CYS 14 HA -0.11 -0.05 0.14 -0.75 4.58 3.81 1ohmA3 CYS 14 HB2 -0.04 0.22 -0.03 -0.04 2.97 3.08 1ohmA3 CYS 14 HB3 -0.06 -0.06 -0.04 -0.04 2.97 2.77 1ohmA3 THR 15 H -0.15 0.43 0.25 -0.55 8.28 8.26 1ohmA3 THR 15 HA 0.12 0.22 0.71 -0.75 4.39 4.69 1ohmA3 THR 15 HB 0.00 -0.03 0.08 -0.04 4.32 4.33 1ohmA3 THR 15 HG23 0.01 0.03 -0.30 -0.04 1.22 0.92 1ohmA3 VAL 16 H -0.04 0.18 0.16 -0.55 8.24 7.98 1ohmA3 VAL 16 HA -0.37 -0.03 0.50 -0.75 4.13 3.48 1ohmA3 VAL 16 HB -0.30 0.05 0.11 -0.04 2.12 1.95 1ohmA3 VAL 16 HG13 -0.39 -0.04 -0.19 -0.04 0.97 0.31 1ohmA3 VAL 16 HG23 -1.46 0.01 0.09 -0.04 0.95 -0.45 1ohmA3 ASP 17 H 0.13 0.48 0.16 -0.55 8.40 8.63 1ohmA3 ASP 17 HA -0.09 0.18 -0.05 -0.75 4.63 3.92 1ohmA3 ASP 17 HB2 0.06 0.05 -0.07 -0.04 2.71 2.70 1ohmA3 ASP 17 HB3 0.13 -0.15 -0.30 -0.04 2.70 2.33 1ohmA3 TRP 18 H 0.22 0.50 0.28 -0.55 7.97 8.42 1ohmA3 TRP 18 HA 0.01 0.09 0.26 -0.75 4.62 4.23 1ohmA3 TRP 18 HB2 0.01 0.02 0.14 -0.04 3.23 3.36 1ohmA3 TRP 18 HB3 0.04 0.09 0.25 -0.04 3.23 3.57 1ohmA3 TRP 18 HD1 0.04 0.19 0.10 -0.04 7.22 7.51 1ohmA3 TRP 18 HE1 0.01 0.03 0.05 -0.04 10.20 10.25 1ohmA3 TRP 18 HE3 -0.03 -0.12 -0.38 -0.04 7.59 7.02 1ohmA3 TRP 18 HZ2 -0.01 0.04 0.01 -0.04 7.44 7.44 1ohmA3 TRP 18 HZ3 -0.04 0.03 -0.04 -0.04 7.13 7.03 1ohmA3 TRP 18 HH2 -0.02 0.05 -0.01 -0.04 7.19 7.17 1ohmA3 GLY 19 H -0.55 0.08 -0.34 -0.55 8.43 7.08 1ohmA3 GLY 19 HA2 -0.44 0.09 0.26 -0.51 4.01 3.41 1ohmA3 GLY 19 HA3 -0.48 0.07 0.26 -0.51 4.01 3.35 1ohmA3 THR 20 H -0.07 0.25 -0.18 -0.55 8.28 7.73 1ohmA3 THR 20 HA -0.03 0.07 0.42 -0.75 4.39 4.10 1ohmA3 THR 20 HB 0.01 0.04 0.07 -0.04 4.32 4.40 1ohmA3 THR 20 HG23 0.01 0.01 -0.05 -0.04 1.22 1.16 1ohmA3 ALA 21 H 0.08 0.19 -0.15 -0.55 8.40 7.96 1ohmA3 ALA 21 HA 0.05 0.06 0.40 -0.75 4.34 4.09 1ohmA3 ALA 21 HB3 0.11 0.04 0.12 -0.04 1.41 1.64 1ohmA3 ILE 22 H 0.19 0.42 -0.00 -0.55 8.25 8.30 1ohmA3 ILE 22 HA -0.09 0.04 0.44 -0.75 4.18 3.81 1ohmA3 ILE 22 HB 0.41 0.04 0.05 -0.04 1.89 2.35 1ohmA3 ILE 22 HG12 0.29 0.05 0.06 -0.04 1.49 1.85 1ohmA3 ILE 22 HG13 -0.03 -0.01 -0.00 -0.04 1.21 1.13 1ohmA3 ILE 22 HG23 0.04 0.00 -0.01 -0.04 0.93 0.92 1ohmA3 ILE 22 HD13 -0.09 0.01 -0.02 -0.04 0.88 0.74 1ohmA3 GLY 23 H 0.01 0.37 -0.33 -0.55 8.43 7.92 1ohmA3 GLY 23 HA2 -0.05 0.08 0.33 -0.51 4.01 3.87 1ohmA3 GLY 23 HA3 -0.05 -0.00 0.47 -0.51 4.01 3.92 1ohmA3 CYS 24 H -0.11 0.64 -0.03 -0.55 8.50 8.45 1ohmA3 CYS 24 HA -0.05 -0.00 0.47 -0.75 4.58 4.25 1ohmA3 CYS 24 HB2 -0.15 0.15 0.22 -0.04 2.97 3.14 1ohmA3 CYS 24 HB3 0.08 -0.08 0.00 -0.04 2.97 2.93 1ohmA3 ILE 25 H -0.96 0.47 0.00 -0.55 8.25 7.22 1ohmA3 ILE 25 HA -2.87 -0.08 0.39 -0.75 4.18 0.87 1ohmA3 ILE 25 HB -0.47 0.07 0.18 -0.04 1.89 1.63 1ohmA3 ILE 25 HG12 -0.66 -0.05 0.03 -0.04 1.49 0.77 1ohmA3 ILE 25 HG13 -0.79 0.02 0.07 -0.04 1.21 0.46 1ohmA3 ILE 25 HG23 -0.38 -0.00 -0.06 -0.04 0.93 0.45 1ohmA3 ILE 25 HD13 -0.08 -0.01 -0.09 -0.04 0.88 0.65 1ohmA3 GLY 26 H -0.32 0.65 -0.14 -0.55 8.43 8.08 1ohmA3 GLY 26 HA2 -0.12 0.06 0.34 -0.51 4.01 3.77 1ohmA3 GLY 26 HA3 -0.17 0.01 0.24 -0.51 4.01 3.58 1ohmA3 ASN 27 H -0.11 0.52 -0.03 -0.55 8.53 8.37 1ohmA3 ASN 27 HA -0.00 0.03 0.41 -0.75 4.76 4.45 1ohmA3 ASN 27 HB2 -0.01 0.01 0.15 -0.04 2.88 2.98 1ohmA3 ASN 27 HB3 0.00 0.08 0.23 -0.04 2.79 3.06 1ohmA3 ASN 27 HD21 0.06 0.01 0.01 -0.04 7.03 7.07 1ohmA3 ASN 27 HD22 0.05 -0.01 -0.04 -0.04 7.74 7.69 1ohmA3 ASN 28 H 0.09 0.49 0.07 -0.55 8.53 8.63 1ohmA3 ASN 28 HA 0.16 0.08 0.41 -0.75 4.76 4.66 1ohmA3 ASN 28 HB2 0.27 0.09 0.01 -0.04 2.88 3.21 1ohmA3 ASN 28 HB3 0.54 -0.12 -0.07 -0.04 2.79 3.10 1ohmA3 ASN 28 HD21 0.19 -0.08 0.08 -0.04 7.03 7.18 1ohmA3 ASN 28 HD22 0.10 0.07 -0.03 -0.04 7.74 7.84 1ohmA3 ALA 29 H 0.07 0.63 -0.24 -0.55 8.40 8.32 1ohmA3 ALA 29 HA 0.37 -0.24 0.66 -0.75 4.34 4.37 1ohmA3 ALA 29 HB3 -0.01 -0.02 -0.22 -0.04 1.41 1.12 1ohmA3 ALA 30 H 0.04 0.51 -0.14 -0.55 8.40 8.27 1ohmA3 ALA 30 HA 0.08 0.19 0.41 -0.75 4.34 4.26 1ohmA3 ALA 30 HB3 0.03 0.01 0.14 -0.04 1.41 1.55 1ohmA3 ALA 31 H 0.10 0.27 -0.27 -0.55 8.40 7.95 1ohmA3 ALA 31 HA 0.08 0.08 0.60 -0.75 4.34 4.34 1ohmA3 ALA 31 HB3 0.09 -0.00 0.06 -0.04 1.41 1.52 1ohmA3 ASN 32 H 0.19 0.47 -0.09 -0.55 8.53 8.55 1ohmA3 ASN 32 HA 0.13 0.03 0.40 -0.75 4.76 4.56 1ohmA3 ASN 32 HB2 0.31 -0.02 0.29 -0.04 2.88 3.43 1ohmA3 ASN 32 HB3 0.26 -0.28 0.08 -0.04 2.79 2.81 1ohmA3 ASN 32 HD21 0.29 -0.17 0.04 -0.04 7.03 7.16 1ohmA3 ASN 32 HD22 0.03 -0.03 0.03 -0.04 7.74 7.72 1ohmA3 TRP 33 H 0.30 0.76 -0.09 -0.55 7.97 8.38 1ohmA3 TRP 33 HA 0.04 0.13 0.51 -0.75 4.62 4.55 1ohmA3 TRP 33 HB2 0.05 0.22 -0.47 -0.04 3.23 2.99 1ohmA3 TRP 33 HB3 0.10 -0.23 -0.05 -0.04 3.23 3.01 1ohmA3 TRP 33 HD1 0.06 0.02 -0.42 -0.04 7.22 6.84 1ohmA3 TRP 33 HE1 0.04 0.10 -0.07 -0.04 10.20 10.22 1ohmA3 TRP 33 HE3 0.03 0.11 -0.32 -0.04 7.59 7.37 1ohmA3 TRP 33 HZ2 0.02 0.02 -0.03 -0.04 7.44 7.41 1ohmA3 TRP 33 HZ3 0.02 0.03 -0.07 -0.04 7.13 7.06 1ohmA3 TRP 33 HH2 0.02 0.01 -0.03 -0.04 7.19 7.14 1ohmA3 ALA 34 H -0.23 -0.18 0.08 -0.55 8.40 7.53 1ohmA3 ALA 34 HA -0.19 0.18 0.54 -0.75 4.34 4.11 1ohmA3 ALA 34 HB3 -1.14 0.03 -0.04 -0.04 1.41 0.22 1ohmA3 THR 35 H -0.98 -0.00 0.03 -0.55 8.28 6.78 1ohmA3 THR 35 HA 0.23 0.03 0.20 -0.75 4.39 4.09 1ohmA3 THR 35 HB 0.18 0.01 0.09 -0.04 4.32 4.56 1ohmA3 THR 35 HG23 -0.05 0.05 0.13 -0.04 1.22 1.31 1ohmA3 GLY 36 H 0.42 0.12 0.13 -0.55 8.43 8.55 1ohmA3 GLY 36 HA2 0.12 0.18 -0.13 -0.51 4.01 3.66 1ohmA3 GLY 36 HA3 -0.02 0.11 0.24 -0.51 4.01 3.83 1ohmA3 GLY 37 H 0.43 -0.01 0.07 -0.55 8.43 8.37 1ohmA3 GLY 37 HA2 0.08 0.13 0.30 -0.51 4.01 4.01 1ohmA3 GLY 37 HA3 0.07 0.11 0.58 -0.51 4.01 4.26 1ohmA3 ASN 38 H 0.02 -0.01 -0.36 -0.55 8.53 7.64 1ohmA3 ASN 38 HA -0.07 0.20 0.31 -0.75 4.76 4.46 1ohmA3 ASN 38 HB2 -0.02 0.22 -0.03 -0.04 2.88 3.01 1ohmA3 ASN 38 HB3 -0.02 -0.06 -0.05 -0.04 2.79 2.62 1ohmA3 ASN 38 HD21 -0.02 0.02 -0.06 -0.04 7.03 6.93 1ohmA3 ASN 38 HD22 -0.03 0.08 -0.08 -0.04 7.74 7.67 1ohmA3 ALA 39 H -0.14 0.26 0.06 -0.55 8.40 8.04 1ohmA3 ALA 39 HA -0.50 0.06 0.47 -0.75 4.34 3.62 1ohmA3 ALA 39 HB3 -0.16 0.05 0.03 -0.04 1.41 1.29 1ohmA3 GLY 40 H -0.15 0.14 -0.92 -0.55 8.43 6.95 1ohmA3 GLY 40 HA2 0.02 0.08 0.21 -0.51 4.01 3.80 1ohmA3 GLY 40 HA3 -0.02 0.10 0.25 -0.51 4.01 3.83 1ohmA3 TRP 41 H -0.17 -0.00 -0.28 -0.55 7.97 6.97 1ohmA3 TRP 41 HA 0.02 0.23 0.77 -0.75 4.62 4.88 1ohmA3 TRP 41 HB2 0.02 -0.01 -0.00 -0.04 3.23 3.20 1ohmA3 TRP 41 HB3 0.02 0.04 -0.02 -0.04 3.23 3.23 1ohmA3 TRP 41 HD1 0.02 -0.05 -0.62 -0.04 7.22 6.53 1ohmA3 TRP 41 HE1 0.02 0.11 -0.10 -0.04 10.20 10.19 1ohmA3 TRP 41 HE3 0.03 -0.07 -0.18 -0.04 7.59 7.33 1ohmA3 TRP 41 HZ2 0.01 0.06 -0.04 -0.04 7.44 7.43 1ohmA3 TRP 41 HZ3 0.03 -0.15 -0.03 -0.04 7.13 6.94 1ohmA3 TRP 41 HH2 0.00 -0.02 -0.10 -0.04 7.19 7.03 1ohmA3 ASN 42 H -1.43 -0.05 -0.12 -0.55 8.53 6.38 1ohmA3 ASN 42 HA -0.37 0.10 0.15 -0.75 4.76 3.88 1ohmA3 ASN 42 HB2 -1.31 -0.06 0.09 -0.04 2.88 1.56 1ohmA3 ASN 42 HB3 -0.43 0.02 0.07 -0.04 2.79 2.41 1ohmA3 ASN 42 HD21 -0.73 -0.09 -0.03 -0.04 7.03 6.14 1ohmA3 ASN 42 HD22 0.31 0.03 -0.02 -0.04 7.74 8.02 1ohmA3 LYS 43 H -0.11 0.20 -0.82 -0.55 8.42 7.14 1ohmA3 LYS 43 HA -0.01 0.03 0.63 -0.75 4.32 4.22 1ohmA3 LYS 43 HB2 0.03 -0.04 -0.07 -0.04 1.87 1.74 1ohmA3 LYS 43 HB3 -0.00 -0.03 0.04 -0.04 1.79 1.76 1ohmA3 LYS 43 HG2 0.09 0.07 0.02 -0.04 1.46 1.59 1ohmA3 LYS 43 HG3 0.05 -0.06 -0.04 -0.04 1.46 1.36 1ohmA3 LYS 43 HD2 -0.01 0.00 -0.39 -0.04 1.69 1.25 1ohmA3 LYS 43 HD3 0.07 0.08 -0.03 -0.04 1.68 1.76 1ohmA3 LYS 43 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 1ohmA3 LYS 43 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.85 1ohmA3 CYS 44 H 0.18 0.63 0.03 -0.55 8.50 8.79 1ohmA3 CYS 44 HA 0.10 0.06 0.11 -0.75 4.58 4.10 1ohmA3 CYS 44 HB2 0.37 -0.05 -0.02 -0.04 2.97 3.24 1ohmA3 CYS 44 HB3 0.15 -0.04 -0.01 -0.04 2.97 3.03