============================================================================= 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 11.397 -0.852 4.188 -99.200 -91.000 TYR 3 0.840 14.188 -6.654 -2.503 -99.200 -91.000 HIS 8 0.900 11.299 0.736 -5.632 -99.200 -91.000 HIS 12 0.900 15.585 11.692 2.797 -99.200 -91.000 TRP 18 1.040 5.203 -0.878 4.088 -99.200 -91.000 TRP6 18 1.020 3.649 0.880 4.603 -99.200 -91.000 TRP 33 1.040 -15.798 7.500 1.135 -99.200 -91.000 TRP6 33 1.020 -14.794 9.562 0.479 -99.200 -91.000 TRP 41 1.040 -11.060 -3.957 -0.721 -99.200 -91.000 TRP6 41 1.020 -11.074 -2.200 0.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohmA5 LYS 1 HA 0.07 0.08 0.25 -0.75 4.32 3.96 1ohmA5 LYS 1 HB2 0.04 0.09 -0.19 -0.04 1.87 1.76 1ohmA5 LYS 1 HB3 -0.03 -0.32 0.04 -0.04 1.79 1.44 1ohmA5 LYS 1 HG2 0.27 -0.02 -0.17 -0.04 1.46 1.50 1ohmA5 LYS 1 HG3 0.12 0.13 -0.01 -0.04 1.46 1.66 1ohmA5 LYS 1 HD2 0.12 -0.07 -0.27 -0.04 1.69 1.42 1ohmA5 LYS 1 HD3 0.27 -0.17 -0.09 -0.04 1.68 1.66 1ohmA5 LYS 1 HE2 0.17 -0.04 -0.06 -0.04 2.99 3.02 1ohmA5 LYS 1 HE3 0.11 0.08 -0.10 -0.04 2.99 3.03 1ohmA5 TYR 2 H -0.22 -0.01 0.07 -0.55 8.29 7.57 1ohmA5 TYR 2 HA 0.06 0.28 0.71 -0.75 4.56 4.85 1ohmA5 TYR 2 HB2 0.05 0.03 0.14 -0.04 3.06 3.24 1ohmA5 TYR 2 HB3 0.05 0.10 -0.13 -0.04 2.98 2.96 1ohmA5 TYR 2 HD2 0.07 0.07 -0.04 -0.04 7.15 7.21 1ohmA5 TYR 2 HE2 0.18 -0.05 0.03 -0.04 6.85 6.97 1ohmA5 TYR 3 H 0.05 0.21 -0.04 -0.55 8.29 7.96 1ohmA5 TYR 3 HA -0.15 -0.30 0.28 -0.75 4.56 3.64 1ohmA5 TYR 3 HB2 -0.09 0.03 0.03 -0.04 3.06 2.99 1ohmA5 TYR 3 HB3 -0.03 0.09 0.05 -0.04 2.98 3.05 1ohmA5 TYR 3 HD2 -0.07 -0.00 -0.11 -0.04 7.15 6.93 1ohmA5 TYR 3 HE2 -0.02 0.07 -0.26 -0.04 6.85 6.61 1ohmA5 GLY 4 H -0.30 -0.24 0.19 -0.55 8.43 7.54 1ohmA5 GLY 4 HA2 -0.16 -0.05 0.44 -0.51 4.01 3.73 1ohmA5 GLY 4 HA3 -0.19 0.26 0.80 -0.51 4.01 4.36 1ohmA5 ASN 5 H -0.34 -0.15 0.25 -0.55 8.53 7.75 1ohmA5 ASN 5 HA -0.42 0.23 0.57 -0.75 4.76 4.39 1ohmA5 ASN 5 HB2 -0.12 0.07 -0.10 -0.04 2.88 2.69 1ohmA5 ASN 5 HB3 -0.09 -0.04 0.02 -0.04 2.79 2.65 1ohmA5 ASN 5 HD21 -0.01 -0.04 -0.01 -0.04 7.03 6.93 1ohmA5 ASN 5 HD22 0.01 0.02 0.04 -0.04 7.74 7.77 1ohmA5 GLY 6 H -0.26 -0.34 0.26 -0.55 8.43 7.55 1ohmA5 GLY 6 HA2 -0.05 0.07 0.33 -0.51 4.01 3.84 1ohmA5 GLY 6 HA3 0.02 0.29 0.79 -0.51 4.01 4.60 1ohmA5 VAL 7 H -0.12 -0.24 0.14 -0.55 8.24 7.48 1ohmA5 VAL 7 HA -0.46 0.02 0.14 -0.75 4.13 3.08 1ohmA5 VAL 7 HB -0.32 -0.13 0.07 -0.04 2.12 1.70 1ohmA5 VAL 7 HG13 -0.20 -0.03 -0.13 -0.04 0.97 0.57 1ohmA5 VAL 7 HG23 -0.88 -0.09 0.02 -0.04 0.95 -0.04 1ohmA5 HIS 8 H -0.55 0.03 -0.19 -0.55 8.41 7.15 1ohmA5 HIS 8 HA -0.06 0.09 0.26 -0.75 4.63 4.16 1ohmA5 HIS 8 HB2 -0.05 -0.01 0.08 -0.04 3.26 3.25 1ohmA5 HIS 8 HB3 -0.05 0.11 0.15 -0.04 3.20 3.37 1ohmA5 HIS 8 HD2 -0.00 0.05 -0.22 -0.04 6.97 6.76 1ohmA5 HIS 8 HE1 -0.05 0.11 0.12 -0.04 7.75 7.89 1ohmA5 CYS 9 H -0.06 0.33 0.11 -0.55 8.50 8.33 1ohmA5 CYS 9 HA 0.03 0.14 0.69 -0.75 4.58 4.69 1ohmA5 CYS 9 HB2 -0.06 -0.17 -0.09 -0.04 2.97 2.61 1ohmA5 CYS 9 HB3 -0.06 0.11 -0.02 -0.04 2.97 2.96 1ohmA5 GLY 10 H 0.05 -0.03 0.02 -0.55 8.43 7.93 1ohmA5 GLY 10 HA2 0.04 -0.05 0.38 -0.51 4.01 3.87 1ohmA5 GLY 10 HA3 0.02 0.24 0.55 -0.51 4.01 4.32 1ohmA5 LYS 11 H 0.07 0.09 0.15 -0.55 8.42 8.17 1ohmA5 LYS 11 HA 0.07 0.24 0.76 -0.75 4.32 4.64 1ohmA5 LYS 11 HB2 0.07 -0.03 0.04 -0.04 1.87 1.91 1ohmA5 LYS 11 HB3 0.07 0.05 0.14 -0.04 1.79 2.00 1ohmA5 LYS 11 HG2 0.04 -0.08 -0.06 -0.04 1.46 1.31 1ohmA5 LYS 11 HG3 0.03 0.03 0.01 -0.04 1.46 1.49 1ohmA5 LYS 11 HD2 0.04 0.13 -0.15 -0.04 1.69 1.68 1ohmA5 LYS 11 HD3 0.03 0.01 -0.05 -0.04 1.68 1.63 1ohmA5 LYS 11 HE2 0.04 -0.02 0.03 -0.04 2.99 2.99 1ohmA5 LYS 11 HE3 0.05 0.00 0.08 -0.04 2.99 3.08 1ohmA5 HIS 12 H 0.15 -0.14 -0.11 -0.55 8.41 7.76 1ohmA5 HIS 12 HA 0.03 0.28 0.67 -0.75 4.63 4.86 1ohmA5 HIS 12 HB2 0.02 0.01 -0.05 -0.04 3.26 3.20 1ohmA5 HIS 12 HB3 0.02 -0.05 0.13 -0.04 3.20 3.26 1ohmA5 HIS 12 HD2 0.02 0.05 -0.04 -0.04 6.97 6.96 1ohmA5 HIS 12 HE1 0.01 0.03 0.02 -0.04 7.75 7.77 1ohmA5 SER 13 H 0.18 0.19 0.02 -0.55 8.46 8.29 1ohmA5 SER 13 HA -0.01 0.11 0.73 -0.75 4.49 4.56 1ohmA5 SER 13 HB2 -0.09 0.02 0.16 -0.04 3.95 4.00 1ohmA5 SER 13 HB3 -0.05 0.05 0.05 -0.04 3.93 3.94 1ohmA5 CYS 14 H 0.04 0.06 0.03 -0.55 8.50 8.08 1ohmA5 CYS 14 HA 0.04 0.24 0.90 -0.75 4.58 5.02 1ohmA5 CYS 14 HB2 0.06 0.31 0.22 -0.04 2.97 3.52 1ohmA5 CYS 14 HB3 0.06 0.10 0.07 -0.04 2.97 3.15 1ohmA5 THR 15 H -0.00 -0.10 0.08 -0.55 8.28 7.71 1ohmA5 THR 15 HA -0.17 -0.15 0.21 -0.75 4.39 3.52 1ohmA5 THR 15 HB -0.09 -0.12 0.12 -0.04 4.32 4.19 1ohmA5 THR 15 HG23 0.12 -0.03 0.03 -0.04 1.22 1.29 1ohmA5 VAL 16 H -0.17 0.32 0.11 -0.55 8.24 7.95 1ohmA5 VAL 16 HA -0.21 -0.10 0.35 -0.75 4.13 3.41 1ohmA5 VAL 16 HB -0.39 0.10 0.01 -0.04 2.12 1.80 1ohmA5 VAL 16 HG13 -0.36 0.03 -0.02 -0.04 0.97 0.58 1ohmA5 VAL 16 HG23 -1.39 -0.04 -0.10 -0.04 0.95 -0.62 1ohmA5 ASP 17 H -0.09 0.17 0.07 -0.55 8.40 7.99 1ohmA5 ASP 17 HA -0.08 0.02 0.39 -0.75 4.63 4.20 1ohmA5 ASP 17 HB2 0.00 0.03 0.16 -0.04 2.71 2.86 1ohmA5 ASP 17 HB3 0.38 0.13 0.12 -0.04 2.70 3.29 1ohmA5 TRP 18 H 0.08 0.12 -0.04 -0.55 7.97 7.58 1ohmA5 TRP 18 HA 0.02 0.14 0.53 -0.75 4.62 4.55 1ohmA5 TRP 18 HB2 0.02 0.03 0.16 -0.04 3.23 3.40 1ohmA5 TRP 18 HB3 0.03 0.08 0.09 -0.04 3.23 3.38 1ohmA5 TRP 18 HD1 0.16 -0.05 0.07 -0.04 7.22 7.35 1ohmA5 TRP 18 HE1 0.02 0.04 0.01 -0.04 10.20 10.24 1ohmA5 TRP 18 HE3 0.01 -0.10 -0.06 -0.04 7.59 7.40 1ohmA5 TRP 18 HZ2 -0.01 0.04 -0.02 -0.04 7.44 7.41 1ohmA5 TRP 18 HZ3 0.00 0.03 -0.04 -0.04 7.13 7.09 1ohmA5 TRP 18 HH2 -0.01 0.06 -0.03 -0.04 7.19 7.17 1ohmA5 GLY 19 H -0.17 0.27 -0.81 -0.55 8.43 7.17 1ohmA5 GLY 19 HA2 -0.15 0.21 0.22 -0.51 4.01 3.79 1ohmA5 GLY 19 HA3 -0.18 0.03 0.36 -0.51 4.01 3.71 1ohmA5 THR 20 H 0.03 0.16 -0.39 -0.55 8.28 7.53 1ohmA5 THR 20 HA 0.02 0.13 0.53 -0.75 4.39 4.32 1ohmA5 THR 20 HB 0.05 0.05 0.01 -0.04 4.32 4.38 1ohmA5 THR 20 HG23 0.02 0.04 0.04 -0.04 1.22 1.28 1ohmA5 ALA 21 H 0.13 0.20 -0.15 -0.55 8.40 8.04 1ohmA5 ALA 21 HA 0.11 0.07 0.47 -0.75 4.34 4.23 1ohmA5 ALA 21 HB3 0.18 0.05 0.13 -0.04 1.41 1.72 1ohmA5 ILE 22 H 0.18 0.39 0.02 -0.55 8.25 8.29 1ohmA5 ILE 22 HA 0.10 0.07 0.51 -0.75 4.18 4.10 1ohmA5 ILE 22 HB 0.04 0.03 0.08 -0.04 1.89 2.00 1ohmA5 ILE 22 HG12 0.05 0.07 -0.03 -0.04 1.49 1.54 1ohmA5 ILE 22 HG13 -0.06 0.10 -0.02 -0.04 1.21 1.19 1ohmA5 ILE 22 HG23 0.34 0.01 0.01 -0.04 0.93 1.25 1ohmA5 ILE 22 HD13 -0.30 -0.00 -0.07 -0.04 0.88 0.47 1ohmA5 GLY 23 H 0.01 0.33 -0.48 -0.55 8.43 7.74 1ohmA5 GLY 23 HA2 -0.03 0.17 0.31 -0.51 4.01 3.95 1ohmA5 GLY 23 HA3 -0.05 0.04 0.63 -0.51 4.01 4.12 1ohmA5 CYS 24 H 0.02 0.53 -0.03 -0.55 8.50 8.46 1ohmA5 CYS 24 HA -0.03 0.05 0.52 -0.75 4.58 4.36 1ohmA5 CYS 24 HB2 0.06 0.11 0.19 -0.04 2.97 3.30 1ohmA5 CYS 24 HB3 0.10 0.10 0.28 -0.04 2.97 3.42 1ohmA5 ILE 25 H 0.03 0.59 -0.06 -0.55 8.25 8.26 1ohmA5 ILE 25 HA -0.44 -0.04 0.49 -0.75 4.18 3.43 1ohmA5 ILE 25 HB 0.04 0.06 0.15 -0.04 1.89 2.10 1ohmA5 ILE 25 HG12 0.19 0.03 0.01 -0.04 1.49 1.68 1ohmA5 ILE 25 HG13 0.39 -0.08 0.05 -0.04 1.21 1.53 1ohmA5 ILE 25 HG23 -0.06 -0.00 -0.12 -0.04 0.93 0.71 1ohmA5 ILE 25 HD13 0.28 -0.00 -0.00 -0.04 0.88 1.11 1ohmA5 GLY 26 H -0.10 0.55 -0.22 -0.55 8.43 8.10 1ohmA5 GLY 26 HA2 -0.10 0.09 0.36 -0.51 4.01 3.85 1ohmA5 GLY 26 HA3 -0.14 -0.04 0.25 -0.51 4.01 3.56 1ohmA5 ASN 27 H -0.16 0.58 -0.16 -0.55 8.53 8.25 1ohmA5 ASN 27 HA -0.12 0.05 0.51 -0.75 4.76 4.45 1ohmA5 ASN 27 HB2 -0.14 0.11 0.16 -0.04 2.88 2.96 1ohmA5 ASN 27 HB3 -0.11 -0.02 -0.01 -0.04 2.79 2.61 1ohmA5 ASN 27 HD21 -0.07 0.46 0.07 -0.04 7.03 7.45 1ohmA5 ASN 27 HD22 -0.05 -0.07 -0.01 -0.04 7.74 7.58 1ohmA5 ASN 28 H -0.47 0.45 -0.08 -0.55 8.53 7.89 1ohmA5 ASN 28 HA -0.32 0.06 0.29 -0.75 4.76 4.05 1ohmA5 ASN 28 HB2 -2.02 0.09 0.12 -0.04 2.88 1.03 1ohmA5 ASN 28 HB3 -1.14 -0.12 0.05 -0.04 2.79 1.54 1ohmA5 ASN 28 HD21 -0.41 0.48 0.12 -0.04 7.03 7.18 1ohmA5 ASN 28 HD22 -0.07 -0.03 -0.01 -0.04 7.74 7.60 1ohmA5 ALA 29 H -0.60 0.75 -0.16 -0.55 8.40 7.84 1ohmA5 ALA 29 HA -0.20 -0.28 0.35 -0.75 4.34 3.46 1ohmA5 ALA 29 HB3 -0.26 0.04 -0.02 -0.04 1.41 1.13 1ohmA5 ALA 30 H -0.16 0.46 -0.06 -0.55 8.40 8.09 1ohmA5 ALA 30 HA 0.02 0.19 0.11 -0.75 4.34 3.90 1ohmA5 ALA 30 HB3 -0.04 -0.01 0.15 -0.04 1.41 1.48 1ohmA5 ALA 31 H -0.08 0.22 -0.60 -0.55 8.40 7.40 1ohmA5 ALA 31 HA 0.02 0.04 0.70 -0.75 4.34 4.34 1ohmA5 ALA 31 HB3 -0.02 0.00 0.06 -0.04 1.41 1.41 1ohmA5 ASN 32 H 0.04 0.41 -0.07 -0.55 8.53 8.35 1ohmA5 ASN 32 HA 0.26 0.08 0.41 -0.75 4.76 4.76 1ohmA5 ASN 32 HB2 0.12 0.01 -0.16 -0.04 2.88 2.81 1ohmA5 ASN 32 HB3 0.18 -0.20 -0.03 -0.04 2.79 2.70 1ohmA5 ASN 32 HD21 0.09 0.56 0.32 -0.04 7.03 7.97 1ohmA5 ASN 32 HD22 0.06 -0.06 0.09 -0.04 7.74 7.79 1ohmA5 TRP 33 H 0.04 -0.08 0.15 -0.55 7.97 7.54 1ohmA5 TRP 33 HA -0.00 0.30 0.16 -0.75 4.62 4.33 1ohmA5 TRP 33 HB2 0.01 0.19 0.04 -0.04 3.23 3.43 1ohmA5 TRP 33 HB3 0.03 -0.08 0.05 -0.04 3.23 3.19 1ohmA5 TRP 33 HD1 0.05 -0.12 -0.20 -0.04 7.22 6.90 1ohmA5 TRP 33 HE1 0.03 0.07 -0.08 -0.04 10.20 10.18 1ohmA5 TRP 33 HE3 0.00 0.05 -0.19 -0.04 7.59 7.42 1ohmA5 TRP 33 HZ2 0.02 0.02 -0.05 -0.04 7.44 7.38 1ohmA5 TRP 33 HZ3 0.00 0.02 -0.07 -0.04 7.13 7.04 1ohmA5 TRP 33 HH2 0.01 0.00 -0.05 -0.04 7.19 7.12 1ohmA5 ALA 34 H -1.12 0.06 -0.00 -0.55 8.40 6.80 1ohmA5 ALA 34 HA -0.58 0.13 0.50 -0.75 4.34 3.64 1ohmA5 ALA 34 HB3 -1.56 0.06 0.03 -0.04 1.41 -0.10 1ohmA5 THR 35 H -0.21 0.11 0.02 -0.55 8.28 7.66 1ohmA5 THR 35 HA 0.25 -0.00 0.36 -0.75 4.39 4.24 1ohmA5 THR 35 HB 0.20 0.03 0.22 -0.04 4.32 4.73 1ohmA5 THR 35 HG23 0.07 -0.00 0.01 -0.04 1.22 1.26 1ohmA5 GLY 36 H 0.11 -0.23 0.02 -0.55 8.43 7.79 1ohmA5 GLY 36 HA2 0.21 0.13 0.16 -0.51 4.01 3.99 1ohmA5 GLY 36 HA3 0.16 0.18 0.60 -0.51 4.01 4.44 1ohmA5 GLY 37 H 0.35 -0.12 -0.22 -0.55 8.43 7.89 1ohmA5 GLY 37 HA2 0.29 -0.03 0.08 -0.51 4.01 3.84 1ohmA5 GLY 37 HA3 0.24 0.15 0.40 -0.51 4.01 4.28 1ohmA5 ASN 38 H 0.25 -0.03 -0.13 -0.55 8.53 8.08 1ohmA5 ASN 38 HA 0.11 0.25 0.68 -0.75 4.76 5.04 1ohmA5 ASN 38 HB2 0.12 0.02 0.03 -0.04 2.88 3.01 1ohmA5 ASN 38 HB3 0.15 0.11 -0.22 -0.04 2.79 2.78 1ohmA5 ASN 38 HD21 0.29 0.37 0.21 -0.04 7.03 7.86 1ohmA5 ASN 38 HD22 0.41 0.02 0.05 -0.04 7.74 8.18 1ohmA5 ALA 39 H 0.36 0.14 0.07 -0.55 8.40 8.43 1ohmA5 ALA 39 HA -0.57 -0.02 0.35 -0.75 4.34 3.34 1ohmA5 ALA 39 HB3 -0.15 0.08 0.00 -0.04 1.41 1.30 1ohmA5 GLY 40 H -0.02 0.63 -0.62 -0.55 8.43 7.87 1ohmA5 GLY 40 HA2 -0.02 0.10 0.24 -0.51 4.01 3.81 1ohmA5 GLY 40 HA3 -0.13 0.09 0.33 -0.51 4.01 3.79 1ohmA5 TRP 41 H 0.07 -0.04 -0.97 -0.55 7.97 6.49 1ohmA5 TRP 41 HA 0.02 0.12 0.32 -0.75 4.62 4.33 1ohmA5 TRP 41 HB2 0.02 0.08 0.03 -0.04 3.23 3.31 1ohmA5 TRP 41 HB3 0.02 -0.01 0.01 -0.04 3.23 3.20 1ohmA5 TRP 41 HD1 0.01 0.14 -0.28 -0.04 7.22 7.05 1ohmA5 TRP 41 HE1 0.01 -0.04 -0.13 -0.04 10.20 10.00 1ohmA5 TRP 41 HE3 0.02 -0.03 -0.01 -0.04 7.59 7.53 1ohmA5 TRP 41 HZ2 0.00 -0.04 0.01 -0.04 7.44 7.37 1ohmA5 TRP 41 HZ3 -0.00 -0.11 0.00 -0.04 7.13 6.98 1ohmA5 TRP 41 HH2 -0.01 0.05 0.04 -0.04 7.19 7.23 1ohmA5 ASN 42 H -0.85 -0.07 0.00 -0.55 8.53 7.06 1ohmA5 ASN 42 HA -0.07 0.15 0.09 -0.75 4.76 4.17 1ohmA5 ASN 42 HB2 0.04 0.02 0.09 -0.04 2.88 2.98 1ohmA5 ASN 42 HB3 0.13 0.18 0.12 -0.04 2.79 3.19 1ohmA5 ASN 42 HD21 0.26 0.09 -0.14 -0.04 7.03 7.20 1ohmA5 ASN 42 HD22 0.35 -0.06 -0.13 -0.04 7.74 7.86 1ohmA5 LYS 43 H -0.82 0.15 0.13 -0.55 8.42 7.33 1ohmA5 LYS 43 HA -1.14 -0.15 0.17 -0.75 4.32 2.46 1ohmA5 LYS 43 HB2 -0.58 -0.03 0.03 -0.04 1.87 1.25 1ohmA5 LYS 43 HB3 -1.23 0.13 0.22 -0.04 1.79 0.87 1ohmA5 LYS 43 HG2 -0.32 0.01 0.12 -0.04 1.46 1.23 1ohmA5 LYS 43 HG3 -0.22 0.06 -0.06 -0.04 1.46 1.20 1ohmA5 LYS 43 HD2 -0.24 -0.02 -0.01 -0.04 1.69 1.39 1ohmA5 LYS 43 HD3 -0.34 -0.01 0.01 -0.04 1.68 1.29 1ohmA5 LYS 43 HE2 -0.12 0.01 -0.02 -0.04 2.99 2.82 1ohmA5 LYS 43 HE3 -0.12 -0.01 -0.02 -0.04 2.99 2.81 1ohmA5 CYS 44 H 0.31 0.01 -0.10 -0.55 8.50 8.17 1ohmA5 CYS 44 HA 0.11 0.19 -0.33 -0.75 4.58 3.79 1ohmA5 CYS 44 HB2 0.23 0.01 0.07 -0.04 2.97 3.23 1ohmA5 CYS 44 HB3 0.17 0.03 0.03 -0.04 2.97 3.16