============================================================================= 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 18.331 6.136 7.247 -99.200 -91.000 TYR 3 0.840 9.809 7.673 -0.022 -99.200 -91.000 HIS 8 0.900 11.057 -1.557 5.041 -99.200 -91.000 HIS 12 0.900 17.725 -7.817 -4.234 -99.200 -91.000 TRP 18 1.040 3.499 -4.604 4.182 -99.200 -91.000 TRP6 18 1.020 1.659 -5.414 2.881 -99.200 -91.000 TRP 33 1.040 -17.281 -5.681 -3.834 -99.200 -91.000 TRP6 33 1.020 -18.757 -6.850 -2.341 -99.200 -91.000 TRP 41 1.040 -6.682 -0.241 -3.280 -99.200 -91.000 TRP6 41 1.020 -7.960 -2.246 -3.406 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohmA9 LYS 1 HA -0.11 -0.18 0.25 -0.75 4.32 3.53 1ohmA9 LYS 1 HB2 -0.11 0.02 0.20 -0.04 1.87 1.94 1ohmA9 LYS 1 HB3 -0.08 0.07 0.15 -0.04 1.79 1.89 1ohmA9 LYS 1 HG2 -0.13 0.02 0.07 -0.04 1.46 1.38 1ohmA9 LYS 1 HG3 -0.22 -0.01 0.06 -0.04 1.46 1.25 1ohmA9 LYS 1 HD2 -1.12 -0.01 -0.02 -0.04 1.69 0.50 1ohmA9 LYS 1 HD3 -0.32 0.01 0.09 -0.04 1.68 1.42 1ohmA9 LYS 1 HE2 -0.10 0.01 0.02 -0.04 2.99 2.88 1ohmA9 LYS 1 HE3 -0.12 -0.00 0.01 -0.04 2.99 2.84 1ohmA9 TYR 2 H 0.03 0.13 0.11 -0.55 8.29 8.01 1ohmA9 TYR 2 HA 0.06 0.17 0.73 -0.75 4.56 4.77 1ohmA9 TYR 2 HB2 0.04 -0.00 0.02 -0.04 3.06 3.07 1ohmA9 TYR 2 HB3 0.03 -0.01 0.11 -0.04 2.98 3.07 1ohmA9 TYR 2 HD2 0.03 -0.02 -0.04 -0.04 7.15 7.09 1ohmA9 TYR 2 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 1ohmA9 TYR 3 H 0.21 0.09 0.03 -0.55 8.29 8.07 1ohmA9 TYR 3 HA 0.05 0.05 0.35 -0.75 4.56 4.26 1ohmA9 TYR 3 HB2 0.02 -0.02 0.10 -0.04 3.06 3.12 1ohmA9 TYR 3 HB3 0.02 0.03 0.10 -0.04 2.98 3.08 1ohmA9 TYR 3 HD2 0.01 0.04 0.01 -0.04 7.15 7.17 1ohmA9 TYR 3 HE2 -0.01 -0.01 -0.08 -0.04 6.85 6.70 1ohmA9 GLY 4 H 0.16 0.15 -0.04 -0.55 8.43 8.16 1ohmA9 GLY 4 HA2 -0.28 0.18 0.60 -0.51 4.01 4.00 1ohmA9 GLY 4 HA3 -0.05 0.10 0.29 -0.51 4.01 3.84 1ohmA9 ASN 5 H -0.02 0.25 0.11 -0.55 8.53 8.31 1ohmA9 ASN 5 HA 0.02 0.08 0.37 -0.75 4.76 4.48 1ohmA9 ASN 5 HB2 0.03 0.06 0.00 -0.04 2.88 2.93 1ohmA9 ASN 5 HB3 0.10 0.09 -0.01 -0.04 2.79 2.93 1ohmA9 ASN 5 HD21 0.01 0.07 0.08 -0.04 7.03 7.15 1ohmA9 ASN 5 HD22 0.00 -0.10 0.04 -0.04 7.74 7.64 1ohmA9 GLY 6 H 0.10 0.38 -0.90 -0.55 8.43 7.46 1ohmA9 GLY 6 HA2 0.11 0.09 0.68 -0.51 4.01 4.39 1ohmA9 GLY 6 HA3 0.11 0.08 0.24 -0.51 4.01 3.94 1ohmA9 VAL 7 H 0.14 0.28 0.22 -0.55 8.24 8.33 1ohmA9 VAL 7 HA -0.10 0.11 0.59 -0.75 4.13 3.98 1ohmA9 VAL 7 HB 0.16 0.09 0.18 -0.04 2.12 2.52 1ohmA9 VAL 7 HG13 -0.15 -0.03 -0.16 -0.04 0.97 0.59 1ohmA9 VAL 7 HG23 -0.12 -0.00 -0.01 -0.04 0.95 0.78 1ohmA9 HIS 8 H -0.41 0.58 0.24 -0.55 8.41 8.27 1ohmA9 HIS 8 HA -0.03 0.04 0.78 -0.75 4.63 4.67 1ohmA9 HIS 8 HB2 -0.02 0.04 0.04 -0.04 3.26 3.28 1ohmA9 HIS 8 HB3 -0.03 0.12 -0.02 -0.04 3.20 3.24 1ohmA9 HIS 8 HD2 0.02 -0.06 0.01 -0.04 6.97 6.90 1ohmA9 HIS 8 HE1 0.10 0.05 -0.14 -0.04 7.75 7.73 1ohmA9 CYS 9 H -0.00 0.15 0.14 -0.55 8.50 8.23 1ohmA9 CYS 9 HA -0.02 -0.03 0.84 -0.75 4.58 4.61 1ohmA9 CYS 9 HB2 -0.03 0.07 0.12 -0.04 2.97 3.09 1ohmA9 CYS 9 HB3 -0.02 -0.10 0.11 -0.04 2.97 2.92 1ohmA9 GLY 10 H 0.03 -0.04 0.18 -0.55 8.43 8.05 1ohmA9 GLY 10 HA2 0.09 0.05 0.23 -0.51 4.01 3.87 1ohmA9 GLY 10 HA3 0.05 0.26 0.70 -0.51 4.01 4.51 1ohmA9 LYS 11 H 0.01 0.06 0.10 -0.55 8.42 8.04 1ohmA9 LYS 11 HA -0.04 0.05 0.25 -0.75 4.32 3.83 1ohmA9 LYS 11 HB2 -0.04 0.14 0.04 -0.04 1.87 1.97 1ohmA9 LYS 11 HB3 -0.08 0.04 0.22 -0.04 1.79 1.92 1ohmA9 LYS 11 HG2 -0.02 0.00 0.04 -0.04 1.46 1.44 1ohmA9 LYS 11 HG3 -0.01 -0.06 -0.09 -0.04 1.46 1.27 1ohmA9 LYS 11 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.63 1ohmA9 LYS 11 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.62 1ohmA9 LYS 11 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1ohmA9 LYS 11 HE3 -0.05 0.02 0.04 -0.04 2.99 2.96 1ohmA9 HIS 12 H 0.08 -0.24 -0.45 -0.55 8.41 7.25 1ohmA9 HIS 12 HA -0.00 0.27 0.82 -0.75 4.63 4.96 1ohmA9 HIS 12 HB2 0.00 -0.09 0.05 -0.04 3.26 3.19 1ohmA9 HIS 12 HB3 0.00 0.03 0.09 -0.04 3.20 3.28 1ohmA9 HIS 12 HD2 0.01 0.19 -0.07 -0.04 6.97 7.06 1ohmA9 HIS 12 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 1ohmA9 SER 13 H 0.12 0.02 0.15 -0.55 8.46 8.21 1ohmA9 SER 13 HA 0.02 0.20 0.77 -0.75 4.49 4.72 1ohmA9 SER 13 HB2 0.04 0.01 0.05 -0.04 3.95 4.00 1ohmA9 SER 13 HB3 0.02 0.05 0.12 -0.04 3.93 4.08 1ohmA9 CYS 14 H 0.03 -0.21 0.16 -0.55 8.50 7.93 1ohmA9 CYS 14 HA -0.03 0.03 0.51 -0.75 4.58 4.34 1ohmA9 CYS 14 HB2 -0.09 0.20 0.20 -0.04 2.97 3.24 1ohmA9 CYS 14 HB3 -0.12 -0.00 0.01 -0.04 2.97 2.82 1ohmA9 THR 15 H -0.18 0.49 0.22 -0.55 8.28 8.26 1ohmA9 THR 15 HA -0.05 0.12 0.80 -0.75 4.39 4.51 1ohmA9 THR 15 HB -0.30 0.07 0.04 -0.04 4.32 4.09 1ohmA9 THR 15 HG23 0.19 0.04 0.03 -0.04 1.22 1.44 1ohmA9 VAL 16 H -0.05 0.15 0.14 -0.55 8.24 7.94 1ohmA9 VAL 16 HA -0.22 0.06 0.46 -0.75 4.13 3.68 1ohmA9 VAL 16 HB -1.04 -0.02 -0.02 -0.04 2.12 1.00 1ohmA9 VAL 16 HG13 -0.37 -0.04 0.07 -0.04 0.97 0.58 1ohmA9 VAL 16 HG23 -0.54 0.05 0.05 -0.04 0.95 0.48 1ohmA9 ASP 17 H -0.06 0.03 0.05 -0.55 8.40 7.87 1ohmA9 ASP 17 HA 0.27 0.26 0.55 -0.75 4.63 4.96 1ohmA9 ASP 17 HB2 0.10 -0.04 -0.23 -0.04 2.71 2.50 1ohmA9 ASP 17 HB3 0.04 -0.18 -0.02 -0.04 2.70 2.50 1ohmA9 TRP 18 H -0.11 -0.03 -0.07 -0.55 7.97 7.22 1ohmA9 TRP 18 HA 0.01 0.01 0.31 -0.75 4.62 4.19 1ohmA9 TRP 18 HB2 0.03 0.31 -0.12 -0.04 3.23 3.40 1ohmA9 TRP 18 HB3 0.01 0.00 -0.05 -0.04 3.23 3.14 1ohmA9 TRP 18 HD1 0.03 0.25 -0.45 -0.04 7.22 7.01 1ohmA9 TRP 18 HE1 -0.00 0.00 0.00 -0.04 10.20 10.16 1ohmA9 TRP 18 HE3 -0.00 -0.08 -0.04 -0.04 7.59 7.42 1ohmA9 TRP 18 HZ2 0.01 0.04 0.00 -0.04 7.44 7.45 1ohmA9 TRP 18 HZ3 0.00 -0.00 -0.05 -0.04 7.13 7.04 1ohmA9 TRP 18 HH2 0.02 0.05 -0.02 -0.04 7.19 7.20 1ohmA9 GLY 19 H 0.17 0.42 -0.01 -0.55 8.43 8.47 1ohmA9 GLY 19 HA2 0.08 0.16 0.33 -0.51 4.01 4.07 1ohmA9 GLY 19 HA3 0.13 0.08 0.21 -0.51 4.01 3.92 1ohmA9 THR 20 H 0.01 0.09 -0.28 -0.55 8.28 7.55 1ohmA9 THR 20 HA -0.02 0.11 0.52 -0.75 4.39 4.25 1ohmA9 THR 20 HB -0.06 -0.05 -0.00 -0.04 4.32 4.16 1ohmA9 THR 20 HG23 -0.02 0.02 -0.03 -0.04 1.22 1.15 1ohmA9 ALA 21 H -0.14 0.27 -0.19 -0.55 8.40 7.79 1ohmA9 ALA 21 HA -0.12 0.04 0.48 -0.75 4.34 4.00 1ohmA9 ALA 21 HB3 -0.41 0.05 0.10 -0.04 1.41 1.11 1ohmA9 ILE 22 H 0.03 0.35 -0.11 -0.55 8.25 7.98 1ohmA9 ILE 22 HA -0.02 0.04 0.43 -0.75 4.18 3.87 1ohmA9 ILE 22 HB 0.05 0.10 0.10 -0.04 1.89 2.09 1ohmA9 ILE 22 HG12 0.29 -0.01 -0.01 -0.04 1.49 1.71 1ohmA9 ILE 22 HG13 0.26 0.08 -0.05 -0.04 1.21 1.46 1ohmA9 ILE 22 HG23 0.00 0.01 -0.01 -0.04 0.93 0.88 1ohmA9 ILE 22 HD13 0.15 0.01 -0.04 -0.04 0.88 0.95 1ohmA9 GLY 23 H -0.03 0.48 -0.18 -0.55 8.43 8.16 1ohmA9 GLY 23 HA2 -0.04 0.08 0.31 -0.51 4.01 3.85 1ohmA9 GLY 23 HA3 -0.06 0.02 0.45 -0.51 4.01 3.91 1ohmA9 CYS 24 H -0.08 0.63 -0.05 -0.55 8.50 8.46 1ohmA9 CYS 24 HA -0.07 0.03 0.37 -0.75 4.58 4.15 1ohmA9 CYS 24 HB2 -0.03 0.02 0.11 -0.04 2.97 3.04 1ohmA9 CYS 24 HB3 -0.08 0.06 0.25 -0.04 2.97 3.16 1ohmA9 ILE 25 H -0.32 0.66 -0.08 -0.55 8.25 7.96 1ohmA9 ILE 25 HA -1.66 -0.09 0.43 -0.75 4.18 2.10 1ohmA9 ILE 25 HB -0.34 0.12 0.17 -0.04 1.89 1.80 1ohmA9 ILE 25 HG12 -0.84 -0.06 -0.02 -0.04 1.49 0.53 1ohmA9 ILE 25 HG13 -0.44 -0.06 0.04 -0.04 1.21 0.70 1ohmA9 ILE 25 HG23 -0.61 -0.01 -0.12 -0.04 0.93 0.15 1ohmA9 ILE 25 HD13 0.03 0.00 -0.12 -0.04 0.88 0.75 1ohmA9 GLY 26 H -0.25 0.72 -0.01 -0.55 8.43 8.35 1ohmA9 GLY 26 HA2 -0.14 0.09 0.34 -0.51 4.01 3.79 1ohmA9 GLY 26 HA3 -0.20 -0.00 0.28 -0.51 4.01 3.57 1ohmA9 ASN 27 H -0.14 0.60 -0.09 -0.55 8.53 8.36 1ohmA9 ASN 27 HA -0.05 0.04 0.49 -0.75 4.76 4.49 1ohmA9 ASN 27 HB2 -0.05 -0.01 0.10 -0.04 2.88 2.88 1ohmA9 ASN 27 HB3 -0.06 0.08 0.12 -0.04 2.79 2.88 1ohmA9 ASN 27 HD21 -0.01 0.02 -0.09 -0.04 7.03 6.91 1ohmA9 ASN 27 HD22 0.00 -0.01 -0.08 -0.04 7.74 7.61 1ohmA9 ASN 28 H -0.13 0.45 -0.10 -0.55 8.53 8.21 1ohmA9 ASN 28 HA 0.04 0.07 0.38 -0.75 4.76 4.50 1ohmA9 ASN 28 HB2 -0.03 0.14 0.18 -0.04 2.88 3.12 1ohmA9 ASN 28 HB3 0.21 -0.09 0.04 -0.04 2.79 2.91 1ohmA9 ASN 28 HD21 -0.01 0.34 0.14 -0.04 7.03 7.47 1ohmA9 ASN 28 HD22 0.05 -0.04 0.04 -0.04 7.74 7.76 1ohmA9 ALA 29 H -0.21 0.74 -0.14 -0.55 8.40 8.24 1ohmA9 ALA 29 HA 0.09 -0.43 0.43 -0.75 4.34 3.68 1ohmA9 ALA 29 HB3 -0.18 0.03 -0.17 -0.04 1.41 1.05 1ohmA9 ALA 30 H -0.04 0.47 -0.14 -0.55 8.40 8.14 1ohmA9 ALA 30 HA 0.06 0.24 0.25 -0.75 4.34 4.14 1ohmA9 ALA 30 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 1ohmA9 ALA 31 H 0.04 0.26 -0.48 -0.55 8.40 7.68 1ohmA9 ALA 31 HA 0.05 0.05 0.61 -0.75 4.34 4.30 1ohmA9 ALA 31 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 1ohmA9 ASN 32 H 0.13 0.42 -0.08 -0.55 8.53 8.46 1ohmA9 ASN 32 HA 0.12 0.13 0.64 -0.75 4.76 4.89 1ohmA9 ASN 32 HB2 0.24 -0.13 0.19 -0.04 2.88 3.14 1ohmA9 ASN 32 HB3 0.21 -0.09 -0.15 -0.04 2.79 2.72 1ohmA9 ASN 32 HD21 0.09 0.04 -0.03 -0.04 7.03 7.10 1ohmA9 ASN 32 HD22 0.09 0.03 -0.07 -0.04 7.74 7.75 1ohmA9 TRP 33 H 0.26 0.72 0.03 -0.55 7.97 8.44 1ohmA9 TRP 33 HA 0.03 0.15 0.48 -0.75 4.62 4.53 1ohmA9 TRP 33 HB2 0.05 0.30 -0.39 -0.04 3.23 3.15 1ohmA9 TRP 33 HB3 0.08 -0.32 -0.08 -0.04 3.23 2.87 1ohmA9 TRP 33 HD1 0.07 -0.13 -0.12 -0.04 7.22 7.00 1ohmA9 TRP 33 HE1 0.04 0.08 -0.05 -0.04 10.20 10.23 1ohmA9 TRP 33 HE3 0.02 0.11 -0.37 -0.04 7.59 7.32 1ohmA9 TRP 33 HZ2 0.02 0.03 -0.03 -0.04 7.44 7.42 1ohmA9 TRP 33 HZ3 0.02 0.04 -0.07 -0.04 7.13 7.07 1ohmA9 TRP 33 HH2 0.02 0.02 -0.03 -0.04 7.19 7.16 1ohmA9 ALA 34 H -0.51 -0.13 0.10 -0.55 8.40 7.31 1ohmA9 ALA 34 HA -0.21 0.18 0.51 -0.75 4.34 4.08 1ohmA9 ALA 34 HB3 -1.11 0.04 -0.01 -0.04 1.41 0.28 1ohmA9 THR 35 H -0.62 -0.12 0.06 -0.55 8.28 7.05 1ohmA9 THR 35 HA 0.06 0.13 0.10 -0.75 4.39 3.93 1ohmA9 THR 35 HB 0.39 0.03 0.09 -0.04 4.32 4.78 1ohmA9 THR 35 HG23 -0.04 0.04 0.08 -0.04 1.22 1.26 1ohmA9 GLY 36 H 0.27 0.29 0.06 -0.55 8.43 8.50 1ohmA9 GLY 36 HA2 0.53 -0.02 -0.23 -0.51 4.01 3.78 1ohmA9 GLY 36 HA3 0.37 0.25 0.21 -0.51 4.01 4.34 1ohmA9 GLY 37 H 0.50 0.02 -0.26 -0.55 8.43 8.14 1ohmA9 GLY 37 HA2 0.14 0.15 0.61 -0.51 4.01 4.40 1ohmA9 GLY 37 HA3 0.24 0.07 0.29 -0.51 4.01 4.10 1ohmA9 ASN 38 H 0.25 0.33 -0.23 -0.55 8.53 8.34 1ohmA9 ASN 38 HA 0.13 0.04 0.33 -0.75 4.76 4.51 1ohmA9 ASN 38 HB2 0.04 -0.02 0.13 -0.04 2.88 2.99 1ohmA9 ASN 38 HB3 0.08 0.12 0.24 -0.04 2.79 3.19 1ohmA9 ASN 38 HD21 0.03 0.48 0.04 -0.04 7.03 7.54 1ohmA9 ASN 38 HD22 -0.02 -0.04 -0.05 -0.04 7.74 7.58 1ohmA9 ALA 39 H -0.05 0.20 -0.11 -0.55 8.40 7.89 1ohmA9 ALA 39 HA -0.94 0.11 0.70 -0.75 4.34 3.45 1ohmA9 ALA 39 HB3 -0.26 0.05 -0.12 -0.04 1.41 1.03 1ohmA9 GLY 40 H -0.02 0.42 0.22 -0.55 8.43 8.49 1ohmA9 GLY 40 HA2 0.07 0.16 0.36 -0.51 4.01 4.09 1ohmA9 GLY 40 HA3 -0.05 0.07 0.09 -0.51 4.01 3.60 1ohmA9 TRP 41 H 0.12 0.04 -0.46 -0.55 7.97 7.12 1ohmA9 TRP 41 HA 0.01 0.15 0.52 -0.75 4.62 4.56 1ohmA9 TRP 41 HB2 0.00 0.10 -0.03 -0.04 3.23 3.26 1ohmA9 TRP 41 HB3 0.01 -0.02 -0.01 -0.04 3.23 3.17 1ohmA9 TRP 41 HD1 -0.02 0.07 -0.18 -0.04 7.22 7.05 1ohmA9 TRP 41 HE1 -0.02 -0.13 -0.11 -0.04 10.20 9.90 1ohmA9 TRP 41 HE3 0.02 -0.05 -0.26 -0.04 7.59 7.27 1ohmA9 TRP 41 HZ2 0.01 0.04 -0.05 -0.04 7.44 7.39 1ohmA9 TRP 41 HZ3 0.00 -0.16 -0.53 -0.04 7.13 6.40 1ohmA9 TRP 41 HH2 -0.01 0.08 -0.07 -0.04 7.19 7.15 1ohmA9 ASN 42 H -0.43 -0.01 0.09 -0.55 8.53 7.64 1ohmA9 ASN 42 HA -0.08 0.11 0.11 -0.75 4.76 4.15 1ohmA9 ASN 42 HB2 -0.00 0.01 0.15 -0.04 2.88 3.00 1ohmA9 ASN 42 HB3 0.05 0.22 0.37 -0.04 2.79 3.39 1ohmA9 ASN 42 HD21 0.21 0.38 -0.49 -0.04 7.03 7.09 1ohmA9 ASN 42 HD22 0.23 -0.08 -0.18 -0.04 7.74 7.67 1ohmA9 LYS 43 H -0.55 0.35 0.17 -0.55 8.42 7.84 1ohmA9 LYS 43 HA -1.43 -0.21 0.16 -0.75 4.32 2.09 1ohmA9 LYS 43 HB2 -0.60 -0.04 0.01 -0.04 1.87 1.20 1ohmA9 LYS 43 HB3 -1.26 0.07 0.23 -0.04 1.79 0.79 1ohmA9 LYS 43 HG2 -0.30 0.03 0.19 -0.04 1.46 1.34 1ohmA9 LYS 43 HG3 -0.17 0.02 0.14 -0.04 1.46 1.41 1ohmA9 LYS 43 HD2 -0.22 -0.01 0.06 -0.04 1.69 1.48 1ohmA9 LYS 43 HD3 -0.37 0.01 0.10 -0.04 1.68 1.38 1ohmA9 LYS 43 HE2 -0.08 -0.00 0.04 -0.04 2.99 2.90 1ohmA9 LYS 43 HE3 -0.09 0.02 0.03 -0.04 2.99 2.91 1ohmA9 CYS 44 H 0.38 0.02 -0.26 -0.55 8.50 8.09 1ohmA9 CYS 44 HA 0.06 0.21 0.43 -0.75 4.58 4.53 1ohmA9 CYS 44 HB2 0.03 -0.02 0.01 -0.04 2.97 2.96 1ohmA9 CYS 44 HB3 0.15 0.07 -0.03 -0.04 2.97 3.12