============================================================================= 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 17.922 8.949 -1.018 -99.200 -91.000 TYR 3 0.840 15.181 -0.679 -6.111 -99.200 -91.000 HIS 8 0.900 10.409 3.148 -1.975 -99.200 -91.000 HIS 12 0.900 15.578 -1.923 11.691 -99.200 -91.000 TRP 18 1.040 5.015 -4.366 0.775 -99.200 -91.000 TRP6 18 1.020 3.719 -4.752 2.754 -99.200 -91.000 TRP 33 1.040 -17.523 -3.153 6.543 -99.200 -91.000 TRP6 33 1.020 -17.594 -2.593 8.871 -99.200 -91.000 TRP 41 1.040 -11.381 -0.940 -3.374 -99.200 -91.000 TRP6 41 1.020 -11.486 -2.540 -1.601 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ohmA6 LYS 1 HA -0.12 -0.01 0.37 -0.75 4.32 3.80 1ohmA6 LYS 1 HB2 -0.18 0.04 0.21 -0.04 1.87 1.90 1ohmA6 LYS 1 HB3 -0.30 -0.03 0.04 -0.04 1.79 1.46 1ohmA6 LYS 1 HG2 -1.44 -0.03 0.01 -0.04 1.46 -0.04 1ohmA6 LYS 1 HG3 -0.37 -0.04 0.17 -0.04 1.46 1.18 1ohmA6 LYS 1 HD2 -0.50 0.03 0.01 -0.04 1.69 1.18 1ohmA6 LYS 1 HD3 -0.50 -0.04 0.03 -0.04 1.68 1.13 1ohmA6 LYS 1 HE2 -0.15 -0.07 0.06 -0.04 2.99 2.79 1ohmA6 LYS 1 HE3 -0.13 0.03 0.07 -0.04 2.99 2.91 1ohmA6 TYR 2 H -0.11 -0.04 0.12 -0.55 8.29 7.71 1ohmA6 TYR 2 HA 0.10 -0.13 0.39 -0.75 4.56 4.16 1ohmA6 TYR 2 HB2 0.05 0.23 0.27 -0.04 3.06 3.57 1ohmA6 TYR 2 HB3 0.04 -0.02 0.05 -0.04 2.98 3.01 1ohmA6 TYR 2 HD2 0.04 0.07 -0.06 -0.04 7.15 7.16 1ohmA6 TYR 2 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.81 1ohmA6 TYR 3 H 0.19 -0.04 0.12 -0.55 8.29 8.01 1ohmA6 TYR 3 HA 0.02 0.24 0.78 -0.75 4.56 4.84 1ohmA6 TYR 3 HB2 -0.04 0.09 -0.15 -0.04 3.06 2.92 1ohmA6 TYR 3 HB3 -0.16 -0.00 0.17 -0.04 2.98 2.95 1ohmA6 TYR 3 HD2 -0.11 0.15 -0.11 -0.04 7.15 7.04 1ohmA6 TYR 3 HE2 -0.03 -0.01 -0.29 -0.04 6.85 6.47 1ohmA6 GLY 4 H -0.02 0.17 0.18 -0.55 8.43 8.21 1ohmA6 GLY 4 HA2 -0.02 0.13 0.27 -0.51 4.01 3.88 1ohmA6 GLY 4 HA3 0.11 0.02 0.35 -0.51 4.01 3.98 1ohmA6 ASN 5 H -0.61 0.11 -0.30 -0.55 8.53 7.18 1ohmA6 ASN 5 HA -0.09 0.18 0.76 -0.75 4.76 4.86 1ohmA6 ASN 5 HB2 -0.36 0.08 -0.08 -0.04 2.88 2.49 1ohmA6 ASN 5 HB3 -0.72 -0.01 -0.04 -0.04 2.79 1.98 1ohmA6 ASN 5 HD21 0.10 -0.01 -0.01 -0.04 7.03 7.06 1ohmA6 ASN 5 HD22 0.03 -0.01 0.04 -0.04 7.74 7.76 1ohmA6 GLY 6 H 0.06 0.21 -0.06 -0.55 8.43 8.10 1ohmA6 GLY 6 HA2 0.21 0.14 0.37 -0.51 4.01 4.22 1ohmA6 GLY 6 HA3 0.14 -0.00 0.33 -0.51 4.01 3.96 1ohmA6 VAL 7 H 0.09 0.12 0.01 -0.55 8.24 7.90 1ohmA6 VAL 7 HA 0.07 -0.13 -0.15 -0.75 4.13 3.16 1ohmA6 VAL 7 HB 0.02 0.00 -0.02 -0.04 2.12 2.07 1ohmA6 VAL 7 HG13 -0.27 0.01 -0.29 -0.04 0.97 0.38 1ohmA6 VAL 7 HG23 0.08 0.03 -0.45 -0.04 0.95 0.57 1ohmA6 HIS 8 H 0.10 0.28 0.16 -0.55 8.41 8.40 1ohmA6 HIS 8 HA 0.03 0.16 0.90 -0.75 4.63 4.97 1ohmA6 HIS 8 HB2 -0.04 -0.01 0.19 -0.04 3.26 3.36 1ohmA6 HIS 8 HB3 -0.03 -0.00 0.15 -0.04 3.20 3.27 1ohmA6 HIS 8 HD2 0.04 -0.06 0.12 -0.04 6.97 7.02 1ohmA6 HIS 8 HE1 0.06 -0.06 0.02 -0.04 7.75 7.73 1ohmA6 CYS 9 H 0.03 0.28 0.22 -0.55 8.50 8.49 1ohmA6 CYS 9 HA 0.01 -0.13 0.80 -0.75 4.58 4.50 1ohmA6 CYS 9 HB2 -0.03 -0.00 -0.26 -0.04 2.97 2.64 1ohmA6 CYS 9 HB3 -0.02 0.25 -0.05 -0.04 2.97 3.10 1ohmA6 GLY 10 H 0.01 -0.08 0.12 -0.55 8.43 7.93 1ohmA6 GLY 10 HA2 -0.01 -0.07 0.46 -0.51 4.01 3.88 1ohmA6 GLY 10 HA3 -0.05 0.23 0.76 -0.51 4.01 4.44 1ohmA6 LYS 11 H 0.04 0.03 0.18 -0.55 8.42 8.11 1ohmA6 LYS 11 HA 0.00 0.30 0.68 -0.75 4.32 4.55 1ohmA6 LYS 11 HB2 0.03 -0.05 0.06 -0.04 1.87 1.87 1ohmA6 LYS 11 HB3 0.00 0.06 0.15 -0.04 1.79 1.96 1ohmA6 LYS 11 HG2 0.00 -0.10 -0.19 -0.04 1.46 1.13 1ohmA6 LYS 11 HG3 0.01 0.01 -0.00 -0.04 1.46 1.43 1ohmA6 LYS 11 HD2 0.00 0.21 0.03 -0.04 1.69 1.89 1ohmA6 LYS 11 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 1ohmA6 LYS 11 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 1ohmA6 LYS 11 HE3 -0.00 -0.01 0.08 -0.04 2.99 3.02 1ohmA6 HIS 12 H 0.09 -0.18 0.04 -0.55 8.41 7.82 1ohmA6 HIS 12 HA -0.01 0.27 0.37 -0.75 4.63 4.50 1ohmA6 HIS 12 HB2 -0.01 -0.04 0.09 -0.04 3.26 3.25 1ohmA6 HIS 12 HB3 -0.01 -0.17 0.20 -0.04 3.20 3.18 1ohmA6 HIS 12 HD2 -0.01 -0.00 -0.02 -0.04 6.97 6.89 1ohmA6 HIS 12 HE1 0.00 0.03 -0.03 -0.04 7.75 7.70 1ohmA6 SER 13 H 0.16 -0.07 0.17 -0.55 8.46 8.17 1ohmA6 SER 13 HA 0.05 0.28 0.73 -0.75 4.49 4.80 1ohmA6 SER 13 HB2 0.12 -0.08 -0.03 -0.04 3.95 3.92 1ohmA6 SER 13 HB3 0.10 0.09 0.06 -0.04 3.93 4.13 1ohmA6 CYS 14 H 0.04 -0.17 0.09 -0.55 8.50 7.91 1ohmA6 CYS 14 HA 0.01 -0.04 0.41 -0.75 4.58 4.20 1ohmA6 CYS 14 HB2 -0.01 0.16 -0.04 -0.04 2.97 3.04 1ohmA6 CYS 14 HB3 -0.05 0.02 -0.14 -0.04 2.97 2.76 1ohmA6 THR 15 H 0.04 0.35 0.30 -0.55 8.28 8.42 1ohmA6 THR 15 HA 0.15 0.25 0.26 -0.75 4.39 4.30 1ohmA6 THR 15 HB 0.06 0.01 -0.10 -0.04 4.32 4.24 1ohmA6 THR 15 HG23 0.06 -0.01 -0.19 -0.04 1.22 1.04 1ohmA6 VAL 16 H 0.02 0.23 0.29 -0.55 8.24 8.23 1ohmA6 VAL 16 HA -0.28 0.10 0.83 -0.75 4.13 4.02 1ohmA6 VAL 16 HB -0.23 0.04 0.06 -0.04 2.12 1.95 1ohmA6 VAL 16 HG13 -0.38 -0.08 -0.15 -0.04 0.97 0.32 1ohmA6 VAL 16 HG23 -1.09 0.04 -0.18 -0.04 0.95 -0.32 1ohmA6 ASP 17 H 0.09 0.02 0.29 -0.55 8.40 8.25 1ohmA6 ASP 17 HA 0.12 0.18 0.01 -0.75 4.63 4.19 1ohmA6 ASP 17 HB2 0.23 0.19 -0.28 -0.04 2.71 2.81 1ohmA6 ASP 17 HB3 0.19 -0.03 0.02 -0.04 2.70 2.84 1ohmA6 TRP 18 H 0.39 0.10 0.24 -0.55 7.97 8.15 1ohmA6 TRP 18 HA 0.04 0.11 0.46 -0.75 4.62 4.47 1ohmA6 TRP 18 HB2 0.03 0.06 0.19 -0.04 3.23 3.47 1ohmA6 TRP 18 HB3 0.03 0.09 0.20 -0.04 3.23 3.51 1ohmA6 TRP 18 HD1 0.03 -0.08 0.24 -0.04 7.22 7.37 1ohmA6 TRP 18 HE1 0.01 0.56 0.23 -0.04 10.20 10.96 1ohmA6 TRP 18 HE3 0.02 -0.08 -0.11 -0.04 7.59 7.37 1ohmA6 TRP 18 HZ2 0.00 0.06 -0.02 -0.04 7.44 7.45 1ohmA6 TRP 18 HZ3 0.00 0.02 -0.04 -0.04 7.13 7.07 1ohmA6 TRP 18 HH2 -0.00 0.04 -0.03 -0.04 7.19 7.16 1ohmA6 GLY 19 H -0.40 0.02 -0.70 -0.55 8.43 6.81 1ohmA6 GLY 19 HA2 -0.29 0.11 0.21 -0.51 4.01 3.52 1ohmA6 GLY 19 HA3 -0.34 0.08 0.44 -0.51 4.01 3.68 1ohmA6 THR 20 H -0.02 0.43 -0.16 -0.55 8.28 7.98 1ohmA6 THR 20 HA -0.01 0.07 0.46 -0.75 4.39 4.16 1ohmA6 THR 20 HB 0.04 0.04 0.00 -0.04 4.32 4.37 1ohmA6 THR 20 HG23 0.01 0.03 0.05 -0.04 1.22 1.27 1ohmA6 ALA 21 H 0.12 0.16 -0.20 -0.55 8.40 7.95 1ohmA6 ALA 21 HA 0.12 0.06 0.47 -0.75 4.34 4.24 1ohmA6 ALA 21 HB3 0.20 0.04 0.15 -0.04 1.41 1.76 1ohmA6 ILE 22 H 0.12 0.35 -0.09 -0.55 8.25 8.09 1ohmA6 ILE 22 HA 0.08 0.04 0.46 -0.75 4.18 4.01 1ohmA6 ILE 22 HB -0.04 0.09 0.09 -0.04 1.89 1.99 1ohmA6 ILE 22 HG12 0.28 -0.00 0.03 -0.04 1.49 1.75 1ohmA6 ILE 22 HG13 0.04 0.07 0.14 -0.04 1.21 1.42 1ohmA6 ILE 22 HG23 0.02 0.00 -0.01 -0.04 0.93 0.90 1ohmA6 ILE 22 HD13 -0.23 -0.00 -0.02 -0.04 0.88 0.58 1ohmA6 GLY 23 H -0.02 0.58 -0.11 -0.55 8.43 8.34 1ohmA6 GLY 23 HA2 -0.04 0.08 0.31 -0.51 4.01 3.85 1ohmA6 GLY 23 HA3 -0.05 0.01 0.42 -0.51 4.01 3.88 1ohmA6 CYS 24 H 0.02 0.58 -0.14 -0.55 8.50 8.40 1ohmA6 CYS 24 HA -0.02 0.03 0.43 -0.75 4.58 4.27 1ohmA6 CYS 24 HB2 0.06 0.10 0.13 -0.04 2.97 3.22 1ohmA6 CYS 24 HB3 0.11 0.02 0.22 -0.04 2.97 3.28 1ohmA6 ILE 25 H 0.04 0.62 -0.02 -0.55 8.25 8.34 1ohmA6 ILE 25 HA -0.39 -0.06 0.50 -0.75 4.18 3.47 1ohmA6 ILE 25 HB 0.05 0.17 0.21 -0.04 1.89 2.29 1ohmA6 ILE 25 HG12 0.21 0.02 0.02 -0.04 1.49 1.69 1ohmA6 ILE 25 HG13 0.44 -0.07 0.05 -0.04 1.21 1.60 1ohmA6 ILE 25 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 1ohmA6 ILE 25 HD13 0.33 -0.02 0.02 -0.04 0.88 1.18 1ohmA6 GLY 26 H -0.10 0.68 -0.13 -0.55 8.43 8.33 1ohmA6 GLY 26 HA2 -0.11 0.07 0.31 -0.51 4.01 3.77 1ohmA6 GLY 26 HA3 -0.16 0.01 0.26 -0.51 4.01 3.61 1ohmA6 ASN 27 H -0.15 0.66 -0.03 -0.55 8.53 8.46 1ohmA6 ASN 27 HA -0.11 0.03 0.49 -0.75 4.76 4.42 1ohmA6 ASN 27 HB2 -0.08 0.01 0.13 -0.04 2.88 2.89 1ohmA6 ASN 27 HB3 -0.13 0.09 0.19 -0.04 2.79 2.90 1ohmA6 ASN 27 HD21 -0.10 0.03 -0.08 -0.04 7.03 6.84 1ohmA6 ASN 27 HD22 -0.05 -0.01 -0.09 -0.04 7.74 7.56 1ohmA6 ASN 28 H -0.41 0.47 -0.14 -0.55 8.53 7.90 1ohmA6 ASN 28 HA -0.30 0.06 0.38 -0.75 4.76 4.15 1ohmA6 ASN 28 HB2 -1.65 0.13 0.10 -0.04 2.88 1.42 1ohmA6 ASN 28 HB3 -1.36 -0.10 0.04 -0.04 2.79 1.33 1ohmA6 ASN 28 HD21 -0.26 0.38 0.04 -0.04 7.03 7.15 1ohmA6 ASN 28 HD22 0.02 -0.01 -0.07 -0.04 7.74 7.65 1ohmA6 ALA 29 H -0.51 0.62 -0.22 -0.55 8.40 7.74 1ohmA6 ALA 29 HA -0.21 -0.26 0.48 -0.75 4.34 3.59 1ohmA6 ALA 29 HB3 -0.23 0.03 -0.14 -0.04 1.41 1.03 1ohmA6 ALA 30 H -0.14 0.48 -0.15 -0.55 8.40 8.05 1ohmA6 ALA 30 HA 0.00 0.22 0.31 -0.75 4.34 4.13 1ohmA6 ALA 30 HB3 -0.04 0.02 0.12 -0.04 1.41 1.46 1ohmA6 ALA 31 H -0.09 0.27 -0.34 -0.55 8.40 7.70 1ohmA6 ALA 31 HA 0.01 0.06 0.54 -0.75 4.34 4.19 1ohmA6 ALA 31 HB3 -0.03 0.01 0.08 -0.04 1.41 1.43 1ohmA6 ASN 32 H 0.01 0.49 -0.10 -0.55 8.53 8.38 1ohmA6 ASN 32 HA 0.14 0.03 0.46 -0.75 4.76 4.63 1ohmA6 ASN 32 HB2 0.12 0.14 0.28 -0.04 2.88 3.38 1ohmA6 ASN 32 HB3 0.32 -0.36 0.04 -0.04 2.79 2.75 1ohmA6 ASN 32 HD21 0.16 0.06 -0.02 -0.04 7.03 7.20 1ohmA6 ASN 32 HD22 0.41 0.31 0.08 -0.04 7.74 8.50 1ohmA6 TRP 33 H 0.19 0.70 -0.10 -0.55 7.97 8.21 1ohmA6 TRP 33 HA 0.00 0.11 0.42 -0.75 4.62 4.40 1ohmA6 TRP 33 HB2 0.03 0.27 -0.41 -0.04 3.23 3.07 1ohmA6 TRP 33 HB3 0.04 -0.29 -0.12 -0.04 3.23 2.81 1ohmA6 TRP 33 HD1 0.06 -0.18 -0.33 -0.04 7.22 6.73 1ohmA6 TRP 33 HE1 0.03 0.06 -0.09 -0.04 10.20 10.16 1ohmA6 TRP 33 HE3 0.00 0.08 -0.39 -0.04 7.59 7.24 1ohmA6 TRP 33 HZ2 0.02 0.01 -0.05 -0.04 7.44 7.38 1ohmA6 TRP 33 HZ3 0.00 0.01 -0.09 -0.04 7.13 7.02 1ohmA6 TRP 33 HH2 0.01 0.00 -0.04 -0.04 7.19 7.11 1ohmA6 ALA 34 H -0.46 0.04 0.00 -0.55 8.40 7.43 1ohmA6 ALA 34 HA -0.26 0.13 0.42 -0.75 4.34 3.88 1ohmA6 ALA 34 HB3 -1.12 0.04 -0.03 -0.04 1.41 0.26 1ohmA6 THR 35 H -0.18 -0.02 0.07 -0.55 8.28 7.61 1ohmA6 THR 35 HA 0.06 -0.04 0.37 -0.75 4.39 4.02 1ohmA6 THR 35 HB 0.12 -0.02 0.03 -0.04 4.32 4.42 1ohmA6 THR 35 HG23 -0.06 0.03 -0.00 -0.04 1.22 1.15 1ohmA6 GLY 36 H 0.38 0.11 0.08 -0.55 8.43 8.45 1ohmA6 GLY 36 HA2 0.33 0.29 0.66 -0.51 4.01 4.77 1ohmA6 GLY 36 HA3 0.28 0.01 0.14 -0.51 4.01 3.93 1ohmA6 GLY 37 H 0.50 0.02 -0.02 -0.55 8.43 8.38 1ohmA6 GLY 37 HA2 0.19 0.23 0.31 -0.51 4.01 4.23 1ohmA6 GLY 37 HA3 0.11 0.10 0.40 -0.51 4.01 4.11 1ohmA6 ASN 38 H 0.28 -0.03 -0.32 -0.55 8.53 7.91 1ohmA6 ASN 38 HA 0.10 0.12 0.39 -0.75 4.76 4.62 1ohmA6 ASN 38 HB2 0.10 0.21 0.01 -0.04 2.88 3.16 1ohmA6 ASN 38 HB3 0.16 0.02 0.03 -0.04 2.79 2.96 1ohmA6 ASN 38 HD21 0.05 0.11 0.08 -0.04 7.03 7.22 1ohmA6 ASN 38 HD22 0.04 0.04 -0.02 -0.04 7.74 7.75 1ohmA6 ALA 39 H 0.05 0.32 0.03 -0.55 8.40 8.25 1ohmA6 ALA 39 HA -0.43 0.04 0.50 -0.75 4.34 3.69 1ohmA6 ALA 39 HB3 -0.25 0.05 0.11 -0.04 1.41 1.27 1ohmA6 GLY 40 H -0.03 0.09 -0.34 -0.55 8.43 7.61 1ohmA6 GLY 40 HA2 -0.00 0.08 0.22 -0.51 4.01 3.79 1ohmA6 GLY 40 HA3 -0.09 0.08 0.41 -0.51 4.01 3.90 1ohmA6 TRP 41 H 0.19 0.17 -0.82 -0.55 7.97 6.96 1ohmA6 TRP 41 HA 0.02 0.09 0.41 -0.75 4.62 4.39 1ohmA6 TRP 41 HB2 0.03 0.02 0.05 -0.04 3.23 3.28 1ohmA6 TRP 41 HB3 0.03 0.19 0.13 -0.04 3.23 3.55 1ohmA6 TRP 41 HD1 0.02 0.13 -0.50 -0.04 7.22 6.83 1ohmA6 TRP 41 HE1 0.02 -0.04 -0.26 -0.04 10.20 9.88 1ohmA6 TRP 41 HE3 0.04 0.10 -0.12 -0.04 7.59 7.57 1ohmA6 TRP 41 HZ2 0.02 -0.06 0.00 -0.04 7.44 7.36 1ohmA6 TRP 41 HZ3 0.03 -0.17 -0.04 -0.04 7.13 6.90 1ohmA6 TRP 41 HH2 0.01 0.03 0.00 -0.04 7.19 7.19 1ohmA6 ASN 42 H -0.28 -0.03 -0.11 -0.55 8.53 7.57 1ohmA6 ASN 42 HA -0.02 0.07 0.13 -0.75 4.76 4.20 1ohmA6 ASN 42 HB2 0.10 -0.01 0.14 -0.04 2.88 3.06 1ohmA6 ASN 42 HB3 0.14 0.19 0.38 -0.04 2.79 3.46 1ohmA6 ASN 42 HD21 0.25 0.01 -0.21 -0.04 7.03 7.04 1ohmA6 ASN 42 HD22 0.33 -0.05 -0.17 -0.04 7.74 7.81 1ohmA6 LYS 43 H -0.79 0.18 0.17 -0.55 8.42 7.42 1ohmA6 LYS 43 HA -0.95 -0.13 0.27 -0.75 4.32 2.75 1ohmA6 LYS 43 HB2 -0.54 -0.04 0.07 -0.04 1.87 1.32 1ohmA6 LYS 43 HB3 -1.17 0.09 0.25 -0.04 1.79 0.91 1ohmA6 LYS 43 HG2 -0.33 -0.01 0.03 -0.04 1.46 1.11 1ohmA6 LYS 43 HG3 -0.23 0.03 0.08 -0.04 1.46 1.30 1ohmA6 LYS 43 HD2 -0.25 -0.01 -0.00 -0.04 1.69 1.39 1ohmA6 LYS 43 HD3 -0.35 -0.06 -0.03 -0.04 1.68 1.20 1ohmA6 LYS 43 HE2 -0.15 0.01 -0.06 -0.04 2.99 2.74 1ohmA6 LYS 43 HE3 -0.13 0.02 -0.02 -0.04 2.99 2.82 1ohmA6 CYS 44 H 0.35 0.03 -0.05 -0.55 8.50 8.28 1ohmA6 CYS 44 HA 0.11 0.30 -0.11 -0.75 4.58 4.13 1ohmA6 CYS 44 HB2 0.21 -0.03 0.09 -0.04 2.97 3.21 1ohmA6 CYS 44 HB3 0.16 0.02 0.03 -0.04 2.97 3.14