============================================================================= 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 -0.626 -6.973 -1.019 -99.200 -91.000 TRP6 2 1.020 -1.489 -8.351 -2.790 -99.200 -91.000 TYR 4 0.840 -0.117 -10.954 -8.176 -99.200 -91.000 HIS 5 0.900 4.807 -12.303 -5.724 -99.200 -91.000 HIS 7 0.900 5.088 -19.479 -10.677 -99.200 -91.000 TRP 12 1.040 5.152 -7.261 -15.010 -99.200 -91.000 TRP6 12 1.020 4.762 -7.655 -12.684 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yyfA11 ASP 1 HA 0.11 -0.08 0.18 -0.75 4.63 4.08 2yyfA11 ASP 1 HB2 0.04 -0.01 0.04 -0.04 2.71 2.75 2yyfA11 ASP 1 HB3 0.06 -0.01 -0.14 -0.04 2.70 2.57 2yyfA11 TRP 2 H 0.27 0.11 -0.02 -0.55 7.97 7.79 2yyfA11 TRP 2 HA 0.06 0.17 0.68 -0.75 4.62 4.77 2yyfA11 TRP 2 HB2 0.04 0.00 0.08 -0.04 3.23 3.31 2yyfA11 TRP 2 HB3 0.04 -0.03 0.18 -0.04 3.23 3.38 2yyfA11 TRP 2 HD1 0.05 0.01 -0.01 -0.04 7.22 7.23 2yyfA11 TRP 2 HE1 0.08 -0.01 -0.02 -0.04 10.20 10.21 2yyfA11 TRP 2 HE3 0.06 -0.02 0.02 -0.04 7.59 7.61 2yyfA11 TRP 2 HZ2 0.13 -0.00 -0.01 -0.04 7.44 7.51 2yyfA11 TRP 2 HZ3 -0.01 -0.02 -0.01 -0.04 7.13 7.05 2yyfA11 TRP 2 HH2 0.13 -0.01 -0.00 -0.04 7.19 7.27 2yyfA11 GLU 3 H -0.06 0.47 -0.11 -0.55 8.60 8.35 2yyfA11 GLU 3 HA 0.02 0.02 0.66 -0.75 4.29 4.24 2yyfA11 GLU 3 HB2 -0.01 -0.02 -0.00 -0.04 2.09 2.02 2yyfA11 GLU 3 HB3 -0.04 0.01 0.09 -0.04 1.99 2.01 2yyfA11 GLU 3 HG2 -0.00 0.17 -0.15 -0.04 2.34 2.31 2yyfA11 GLU 3 HG3 -0.05 -0.05 0.03 -0.04 2.34 2.23 2yyfA11 TYR 4 H 0.07 0.10 0.14 -0.55 8.29 8.04 2yyfA11 TYR 4 HA -0.54 0.06 0.47 -0.75 4.56 3.80 2yyfA11 TYR 4 HB2 -0.01 0.03 0.09 -0.04 3.06 3.13 2yyfA11 TYR 4 HB3 0.00 -0.03 0.05 -0.04 2.98 2.96 2yyfA11 TYR 4 HD2 -0.08 -0.03 -0.07 -0.04 7.15 6.94 2yyfA11 TYR 4 HE2 0.03 -0.06 -0.01 -0.04 6.85 6.76 2yyfA11 HIS 5 H -0.99 0.18 0.18 -0.55 8.41 7.23 2yyfA11 HIS 5 HA 0.08 0.12 0.84 -0.75 4.63 4.91 2yyfA11 HIS 5 HB2 -0.20 0.08 0.11 -0.04 3.26 3.21 2yyfA11 HIS 5 HB3 -0.16 0.02 0.02 -0.04 3.20 3.04 2yyfA11 HIS 5 HD2 -0.32 0.03 0.07 -0.04 6.97 6.71 2yyfA11 HIS 5 HE1 -0.06 -0.02 -0.04 -0.04 7.75 7.58 2yyfA11 ALA 6 H -0.44 0.17 0.17 -0.55 8.40 7.75 2yyfA11 ALA 6 HA -0.18 0.06 0.69 -0.75 4.34 4.16 2yyfA11 ALA 6 HB3 -0.32 0.02 0.08 -0.04 1.41 1.15 2yyfA11 HIS 7 H 0.02 0.06 0.16 -0.55 8.41 8.11 2yyfA11 HIS 7 HA -0.04 0.14 0.62 -0.75 4.63 4.60 2yyfA11 HIS 7 HB2 -0.02 0.01 0.09 -0.04 3.26 3.30 2yyfA11 HIS 7 HB3 -0.02 -0.03 0.18 -0.04 3.20 3.29 2yyfA11 HIS 7 HD2 -0.00 -0.02 0.00 -0.04 6.97 6.90 2yyfA11 HIS 7 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 2yyfA11 PRO 8 HA -0.44 0.12 0.36 -0.51 4.44 3.97 2yyfA11 PRO 8 HB2 -0.15 0.04 -0.02 -0.04 2.28 2.11 2yyfA11 PRO 8 HB3 -0.20 0.02 0.07 -0.04 2.02 1.87 2yyfA11 PRO 8 HG2 -0.11 -0.00 0.07 -0.04 2.03 1.95 2yyfA11 PRO 8 HG3 -0.03 0.06 0.07 -0.04 2.03 2.08 2yyfA11 PRO 8 HD2 -0.05 -0.03 0.20 -0.04 3.68 3.76 2yyfA11 PRO 8 HD3 0.02 0.13 0.18 -0.04 3.65 3.94 2yyfA11 LYS 9 H -0.26 0.05 -0.21 -0.55 8.42 7.44 2yyfA11 LYS 9 HA -0.24 0.20 0.51 -0.75 4.32 4.03 2yyfA11 LYS 9 HB2 -0.25 0.00 -0.03 -0.04 1.87 1.55 2yyfA11 LYS 9 HB3 -0.54 -0.04 0.04 -0.04 1.79 1.21 2yyfA11 LYS 9 HG2 -0.65 0.01 -0.01 -0.04 1.46 0.76 2yyfA11 LYS 9 HG3 -0.28 0.02 0.00 -0.04 1.46 1.16 2yyfA11 LYS 9 HD2 -0.74 -0.03 0.01 -0.04 1.69 0.88 2yyfA11 LYS 9 HD3 -0.40 0.07 0.03 -0.04 1.68 1.34 2yyfA11 LYS 9 HE2 -0.12 -0.04 -0.02 -0.04 2.99 2.76 2yyfA11 LYS 9 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2yyfA11 ASN 11 H -0.13 0.13 0.06 -0.55 8.53 8.04 2yyfA11 ASN 11 HA -0.02 0.02 0.28 -0.75 4.76 4.28 2yyfA11 ASN 11 HB2 -0.02 -0.11 0.16 -0.04 2.88 2.87 2yyfA11 ASN 11 HB3 0.06 0.03 0.00 -0.04 2.79 2.84 2yyfA11 ASN 11 HD21 -0.02 -0.02 0.01 -0.04 7.03 6.96 2yyfA11 ASN 11 HD22 -0.07 0.03 0.01 -0.04 7.74 7.67 2yyfA11 SER 12 H -0.00 0.14 0.08 -0.55 8.46 8.13 2yyfA11 SER 12 HA 0.09 0.13 0.22 -0.75 4.49 4.18 2yyfA11 SER 12 HB2 0.02 0.02 0.13 -0.04 3.95 4.08 2yyfA11 SER 12 HB3 0.02 0.04 0.09 -0.04 3.93 4.05 2yyfA11 TRP 14 H 0.15 0.49 0.04 -0.55 7.97 8.10 2yyfA11 TRP 14 HA -0.01 -0.08 0.27 -0.75 4.62 4.06 2yyfA11 TRP 14 HB2 -0.01 0.13 -0.11 -0.04 3.23 3.20 2yyfA11 TRP 14 HB3 -0.00 -0.05 -0.01 -0.04 3.23 3.13 2yyfA11 TRP 14 HD1 0.00 0.00 0.06 -0.04 7.22 7.24 2yyfA11 TRP 14 HE1 0.02 -0.04 0.01 -0.04 10.20 10.14 2yyfA11 TRP 14 HE3 -0.02 0.17 0.02 -0.04 7.59 7.73 2yyfA11 TRP 14 HZ2 0.04 -0.04 -0.05 -0.04 7.44 7.34 2yyfA11 TRP 14 HZ3 -0.05 0.06 0.10 -0.04 7.13 7.20 2yyfA11 TRP 14 HH2 -0.09 -0.00 -0.18 -0.04 7.19 6.87 2yyfA11 THR 15 H 0.12 0.50 1.43 -0.55 8.28 9.78 2yyfA11 THR 15 HA 0.09 0.14 0.60 -0.75 4.39 4.46 2yyfA11 THR 15 HB 0.05 -0.00 0.16 -0.04 4.32 4.49 2yyfA11 THR 15 HG23 0.04 -0.01 0.06 -0.04 1.22 1.26