============================================================================= 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 0.568 -2.511 -0.936 -99.200 -91.000 TRP6 2 1.020 -1.485 -3.687 -0.519 -99.200 -91.000 TYR 4 0.840 -0.526 -11.887 -8.935 -99.200 -91.000 HIS 5 0.900 4.161 -12.665 -5.928 -99.200 -91.000 HIS 7 0.900 5.429 -19.797 -11.397 -99.200 -91.000 TRP 12 1.040 5.117 -7.452 -15.164 -99.200 -91.000 TRP6 12 1.020 4.510 -7.976 -12.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yyfA7 ASP 1 HA 0.14 -0.09 0.20 -0.75 4.63 4.14 2yyfA7 ASP 1 HB2 0.05 0.01 0.04 -0.04 2.71 2.77 2yyfA7 ASP 1 HB3 0.08 0.01 0.00 -0.04 2.70 2.75 2yyfA7 TRP 2 H 0.04 0.06 0.06 -0.55 7.97 7.58 2yyfA7 TRP 2 HA 0.05 0.21 0.69 -0.75 4.62 4.83 2yyfA7 TRP 2 HB2 0.04 -0.00 0.16 -0.04 3.23 3.39 2yyfA7 TRP 2 HB3 0.03 0.06 -0.11 -0.04 3.23 3.17 2yyfA7 TRP 2 HD1 0.02 0.01 -0.05 -0.04 7.22 7.15 2yyfA7 TRP 2 HE1 0.02 -0.00 -0.03 -0.04 10.20 10.14 2yyfA7 TRP 2 HE3 0.05 0.02 0.06 -0.04 7.59 7.68 2yyfA7 TRP 2 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.39 2yyfA7 TRP 2 HZ3 0.04 -0.01 0.00 -0.04 7.13 7.12 2yyfA7 TRP 2 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.15 2yyfA7 GLU 3 H -0.07 0.07 -0.03 -0.55 8.60 8.02 2yyfA7 GLU 3 HA -0.39 0.08 0.51 -0.75 4.29 3.73 2yyfA7 GLU 3 HB2 -0.22 -0.07 0.10 -0.04 2.09 1.86 2yyfA7 GLU 3 HB3 -0.09 0.13 -0.00 -0.04 1.99 1.98 2yyfA7 GLU 3 HG2 -0.19 0.03 0.04 -0.04 2.34 2.18 2yyfA7 GLU 3 HG3 -0.13 -0.12 0.14 -0.04 2.34 2.19 2yyfA7 TYR 4 H 0.04 0.04 0.13 -0.55 8.29 7.96 2yyfA7 TYR 4 HA 0.06 0.06 0.42 -0.75 4.56 4.36 2yyfA7 TYR 4 HB2 -0.04 -0.00 0.12 -0.04 3.06 3.10 2yyfA7 TYR 4 HB3 -0.02 -0.04 0.07 -0.04 2.98 2.95 2yyfA7 TYR 4 HD2 0.02 -0.03 -0.08 -0.04 7.15 7.01 2yyfA7 TYR 4 HE2 -0.03 -0.06 -0.03 -0.04 6.85 6.68 2yyfA7 HIS 5 H -0.73 0.15 0.19 -0.55 8.41 7.48 2yyfA7 HIS 5 HA 0.16 0.10 0.81 -0.75 4.63 4.95 2yyfA7 HIS 5 HB2 -0.13 0.08 0.10 -0.04 3.26 3.28 2yyfA7 HIS 5 HB3 -0.02 0.03 0.03 -0.04 3.20 3.20 2yyfA7 HIS 5 HD2 -0.12 0.22 -0.18 -0.04 6.97 6.85 2yyfA7 HIS 5 HE1 0.02 -0.02 0.01 -0.04 7.75 7.72 2yyfA7 ALA 6 H -0.41 0.15 0.17 -0.55 8.40 7.76 2yyfA7 ALA 6 HA -0.15 0.06 0.63 -0.75 4.34 4.13 2yyfA7 ALA 6 HB3 -0.32 0.02 0.09 -0.04 1.41 1.16 2yyfA7 HIS 7 H 0.03 0.06 0.16 -0.55 8.41 8.11 2yyfA7 HIS 7 HA -0.04 0.16 0.66 -0.75 4.63 4.65 2yyfA7 HIS 7 HB2 -0.01 0.02 0.09 -0.04 3.26 3.31 2yyfA7 HIS 7 HB3 -0.01 -0.03 0.18 -0.04 3.20 3.29 2yyfA7 HIS 7 HD2 -0.01 -0.02 -0.00 -0.04 6.97 6.90 2yyfA7 HIS 7 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 2yyfA7 PRO 8 HA -0.43 0.12 0.35 -0.51 4.44 3.97 2yyfA7 PRO 8 HB2 -0.14 0.04 -0.02 -0.04 2.28 2.12 2yyfA7 PRO 8 HB3 -0.19 0.02 0.08 -0.04 2.02 1.89 2yyfA7 PRO 8 HG2 -0.11 0.00 0.07 -0.04 2.03 1.95 2yyfA7 PRO 8 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 2yyfA7 PRO 8 HD2 -0.04 -0.04 0.21 -0.04 3.68 3.77 2yyfA7 PRO 8 HD3 0.03 0.13 0.18 -0.04 3.65 3.95 2yyfA7 LYS 9 H -0.26 0.05 -0.24 -0.55 8.42 7.42 2yyfA7 LYS 9 HA -0.24 0.21 0.55 -0.75 4.32 4.09 2yyfA7 LYS 9 HB2 -0.26 -0.00 -0.04 -0.04 1.87 1.53 2yyfA7 LYS 9 HB3 -0.58 -0.03 0.03 -0.04 1.79 1.17 2yyfA7 LYS 9 HG2 -0.54 0.01 0.00 -0.04 1.46 0.89 2yyfA7 LYS 9 HG3 -0.25 0.02 0.00 -0.04 1.46 1.20 2yyfA7 LYS 9 HD2 -0.78 -0.01 0.02 -0.04 1.69 0.87 2yyfA7 LYS 9 HD3 -0.23 0.04 0.01 -0.04 1.68 1.46 2yyfA7 LYS 9 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 2yyfA7 LYS 9 HE3 -0.10 0.00 -0.03 -0.04 2.99 2.82 2yyfA7 ASN 11 H -0.09 0.13 0.05 -0.55 8.53 8.07 2yyfA7 ASN 11 HA 0.06 0.01 0.27 -0.75 4.76 4.34 2yyfA7 ASN 11 HB2 0.02 -0.11 0.16 -0.04 2.88 2.90 2yyfA7 ASN 11 HB3 0.10 0.03 0.01 -0.04 2.79 2.89 2yyfA7 ASN 11 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 2yyfA7 ASN 11 HD22 -0.02 0.04 0.01 -0.04 7.74 7.72 2yyfA7 SER 12 H 0.04 0.15 0.07 -0.55 8.46 8.17 2yyfA7 SER 12 HA 0.12 0.12 0.21 -0.75 4.49 4.18 2yyfA7 SER 12 HB2 0.02 0.03 0.13 -0.04 3.95 4.09 2yyfA7 SER 12 HB3 0.04 0.03 0.12 -0.04 3.93 4.09 2yyfA7 TRP 14 H 0.18 0.52 0.04 -0.55 7.97 8.17 2yyfA7 TRP 14 HA -0.00 -0.08 0.29 -0.75 4.62 4.07 2yyfA7 TRP 14 HB2 -0.00 0.15 -0.11 -0.04 3.23 3.22 2yyfA7 TRP 14 HB3 -0.00 -0.04 -0.08 -0.04 3.23 3.07 2yyfA7 TRP 14 HD1 0.00 -0.01 0.06 -0.04 7.22 7.22 2yyfA7 TRP 14 HE1 0.01 -0.03 0.01 -0.04 10.20 10.15 2yyfA7 TRP 14 HE3 -0.00 0.18 0.01 -0.04 7.59 7.74 2yyfA7 TRP 14 HZ2 0.04 -0.04 -0.04 -0.04 7.44 7.36 2yyfA7 TRP 14 HZ3 -0.01 0.04 0.07 -0.04 7.13 7.20 2yyfA7 TRP 14 HH2 -0.06 0.05 -0.06 -0.04 7.19 7.08 2yyfA7 THR 15 H 0.15 0.63 1.33 -0.55 8.28 9.84 2yyfA7 THR 15 HA 0.09 0.09 0.31 -0.75 4.39 4.13 2yyfA7 THR 15 HB 0.05 -0.04 0.11 -0.04 4.32 4.39 2yyfA7 THR 15 HG23 0.08 -0.01 -0.01 -0.04 1.22 1.24