============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 2 1.040 -0.540 -3.716 -0.631 -99.200 -91.000 TRP6 2 1.020 -2.214 -5.430 -0.823 -99.200 -91.000 TYR 4 0.840 -0.379 -11.626 -8.893 -99.200 -91.000 HIS 5 0.900 4.426 -12.780 -5.983 -99.200 -91.000 HIS 7 0.900 5.269 -19.768 -11.036 -99.200 -91.000 TRP 12 1.040 5.261 -7.362 -15.135 -99.200 -91.000 TRP6 12 1.020 4.738 -7.896 -12.863 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yyfA8 ASP 1 HA 0.15 -0.08 0.21 -0.75 4.63 4.16 2yyfA8 ASP 1 HB2 0.04 0.02 0.03 -0.04 2.71 2.76 2yyfA8 ASP 1 HB3 -0.00 -0.09 -0.01 -0.04 2.70 2.56 2yyfA8 TRP 2 H 0.16 0.09 0.03 -0.55 7.97 7.70 2yyfA8 TRP 2 HA 0.05 0.25 0.78 -0.75 4.62 4.95 2yyfA8 TRP 2 HB2 0.05 0.01 0.14 -0.04 3.23 3.39 2yyfA8 TRP 2 HB3 0.03 0.02 -0.04 -0.04 3.23 3.21 2yyfA8 TRP 2 HD1 0.02 -0.01 0.01 -0.04 7.22 7.21 2yyfA8 TRP 2 HE1 0.02 -0.00 -0.02 -0.04 10.20 10.16 2yyfA8 TRP 2 HE3 0.07 0.03 0.05 -0.04 7.59 7.70 2yyfA8 TRP 2 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.40 2yyfA8 TRP 2 HZ3 0.06 -0.01 0.01 -0.04 7.13 7.15 2yyfA8 TRP 2 HH2 0.02 -0.01 -0.00 -0.04 7.19 7.16 2yyfA8 GLU 3 H -0.04 0.11 -0.31 -0.55 8.60 7.81 2yyfA8 GLU 3 HA -0.34 -0.01 0.44 -0.75 4.29 3.62 2yyfA8 GLU 3 HB2 -0.06 0.02 0.00 -0.04 2.09 2.01 2yyfA8 GLU 3 HB3 -0.10 0.11 -0.01 -0.04 1.99 1.96 2yyfA8 GLU 3 HG2 -0.25 -0.02 0.05 -0.04 2.34 2.08 2yyfA8 GLU 3 HG3 -0.17 -0.05 0.01 -0.04 2.34 2.08 2yyfA8 TYR 4 H 0.01 0.02 0.15 -0.55 8.29 7.92 2yyfA8 TYR 4 HA 0.06 0.06 0.41 -0.75 4.56 4.34 2yyfA8 TYR 4 HB2 -0.07 -0.00 0.13 -0.04 3.06 3.08 2yyfA8 TYR 4 HB3 -0.04 -0.04 0.07 -0.04 2.98 2.93 2yyfA8 TYR 4 HD2 0.03 -0.03 -0.08 -0.04 7.15 7.03 2yyfA8 TYR 4 HE2 -0.02 -0.06 -0.03 -0.04 6.85 6.70 2yyfA8 HIS 5 H -0.71 0.16 0.20 -0.55 8.41 7.51 2yyfA8 HIS 5 HA 0.18 0.11 0.83 -0.75 4.63 5.00 2yyfA8 HIS 5 HB2 -0.10 0.08 0.11 -0.04 3.26 3.31 2yyfA8 HIS 5 HB3 -0.00 0.04 0.04 -0.04 3.20 3.24 2yyfA8 HIS 5 HD2 -0.00 0.05 0.06 -0.04 6.97 7.03 2yyfA8 HIS 5 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.63 2yyfA8 ALA 6 H -0.34 0.17 0.17 -0.55 8.40 7.85 2yyfA8 ALA 6 HA -0.15 0.05 0.67 -0.75 4.34 4.15 2yyfA8 ALA 6 HB3 -0.30 0.02 0.08 -0.04 1.41 1.18 2yyfA8 HIS 7 H 0.04 0.06 0.16 -0.55 8.41 8.12 2yyfA8 HIS 7 HA -0.03 0.15 0.61 -0.75 4.63 4.61 2yyfA8 HIS 7 HB2 -0.01 0.01 0.09 -0.04 3.26 3.32 2yyfA8 HIS 7 HB3 -0.01 -0.03 0.18 -0.04 3.20 3.30 2yyfA8 HIS 7 HD2 -0.00 -0.02 -0.01 -0.04 6.97 6.89 2yyfA8 HIS 7 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 2yyfA8 PRO 8 HA -0.41 0.12 0.37 -0.51 4.44 4.01 2yyfA8 PRO 8 HB2 -0.14 0.04 -0.02 -0.04 2.28 2.12 2yyfA8 PRO 8 HB3 -0.18 0.02 0.07 -0.04 2.02 1.89 2yyfA8 PRO 8 HG2 -0.11 -0.01 0.07 -0.04 2.03 1.95 2yyfA8 PRO 8 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 2yyfA8 PRO 8 HD2 -0.03 -0.03 0.20 -0.04 3.68 3.77 2yyfA8 PRO 8 HD3 0.04 0.13 0.18 -0.04 3.65 3.95 2yyfA8 LYS 9 H -0.25 0.04 -0.21 -0.55 8.42 7.45 2yyfA8 LYS 9 HA -0.24 0.20 0.50 -0.75 4.32 4.03 2yyfA8 LYS 9 HB2 -0.26 0.00 -0.02 -0.04 1.87 1.54 2yyfA8 LYS 9 HB3 -0.56 -0.04 0.04 -0.04 1.79 1.19 2yyfA8 LYS 9 HG2 -0.66 0.01 -0.01 -0.04 1.46 0.76 2yyfA8 LYS 9 HG3 -0.29 0.03 0.00 -0.04 1.46 1.16 2yyfA8 LYS 9 HD2 -0.82 -0.03 0.01 -0.04 1.69 0.81 2yyfA8 LYS 9 HD3 -0.41 0.06 0.03 -0.04 1.68 1.32 2yyfA8 LYS 9 HE2 -0.13 -0.04 -0.02 -0.04 2.99 2.75 2yyfA8 LYS 9 HE3 -0.01 0.01 -0.00 -0.04 2.99 2.94 2yyfA8 ASN 11 H -0.09 0.13 0.06 -0.55 8.53 8.08 2yyfA8 ASN 11 HA 0.07 0.02 0.27 -0.75 4.76 4.37 2yyfA8 ASN 11 HB2 0.02 -0.11 0.17 -0.04 2.88 2.92 2yyfA8 ASN 11 HB3 0.10 0.03 0.01 -0.04 2.79 2.89 2yyfA8 ASN 11 HD21 0.07 -0.01 0.01 -0.04 7.03 7.05 2yyfA8 ASN 11 HD22 0.03 0.04 0.01 -0.04 7.74 7.78 2yyfA8 SER 12 H 0.03 0.15 0.07 -0.55 8.46 8.17 2yyfA8 SER 12 HA 0.11 0.10 0.21 -0.75 4.49 4.16 2yyfA8 SER 12 HB2 0.02 0.04 0.14 -0.04 3.95 4.10 2yyfA8 SER 12 HB3 0.04 0.02 0.12 -0.04 3.93 4.08 2yyfA8 TRP 14 H 0.17 0.50 0.05 -0.55 7.97 8.14 2yyfA8 TRP 14 HA -0.00 -0.09 0.29 -0.75 4.62 4.07 2yyfA8 TRP 14 HB2 -0.00 0.14 -0.09 -0.04 3.23 3.23 2yyfA8 TRP 14 HB3 -0.00 -0.05 -0.08 -0.04 3.23 3.06 2yyfA8 TRP 14 HD1 0.00 -0.01 0.06 -0.04 7.22 7.23 2yyfA8 TRP 14 HE1 0.02 -0.03 0.01 -0.04 10.20 10.15 2yyfA8 TRP 14 HE3 -0.00 0.18 0.02 -0.04 7.59 7.74 2yyfA8 TRP 14 HZ2 0.05 -0.04 -0.04 -0.04 7.44 7.36 2yyfA8 TRP 14 HZ3 -0.00 0.05 0.08 -0.04 7.13 7.21 2yyfA8 TRP 14 HH2 -0.05 0.04 -0.08 -0.04 7.19 7.06 2yyfA8 THR 15 H 0.14 0.59 1.15 -0.55 8.28 9.62 2yyfA8 THR 15 HA 0.08 0.10 0.50 -0.75 4.39 4.31 2yyfA8 THR 15 HB 0.09 0.16 -0.25 -0.04 4.32 4.28 2yyfA8 THR 15 HG23 0.08 -0.01 -0.11 -0.04 1.22 1.14