============================================================================= 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 2.010 -6.068 -1.175 -99.200 -91.000 TRP6 2 1.020 0.854 -8.156 -1.449 -99.200 -91.000 TYR 4 0.840 1.200 -12.247 -5.709 -99.200 -91.000 HIS 5 0.900 5.461 -12.442 -6.104 -99.200 -91.000 HIS 7 0.900 3.929 -19.264 -12.021 -99.200 -91.000 TRP 12 1.040 5.654 -6.368 -13.927 -99.200 -91.000 TRP6 12 1.020 5.453 -6.621 -11.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yyfA9 ASP 1 HA 0.09 -0.08 0.17 -0.75 4.63 4.06 2yyfA9 ASP 1 HB2 0.01 -0.01 0.07 -0.04 2.71 2.74 2yyfA9 ASP 1 HB3 0.02 -0.01 -0.10 -0.04 2.70 2.57 2yyfA9 TRP 2 H 0.27 0.11 -0.00 -0.55 7.97 7.80 2yyfA9 TRP 2 HA 0.05 0.15 0.67 -0.75 4.62 4.73 2yyfA9 TRP 2 HB2 0.04 0.01 0.07 -0.04 3.23 3.31 2yyfA9 TRP 2 HB3 0.04 -0.03 0.18 -0.04 3.23 3.38 2yyfA9 TRP 2 HD1 0.07 0.02 -0.01 -0.04 7.22 7.25 2yyfA9 TRP 2 HE1 0.11 -0.01 -0.03 -0.04 10.20 10.23 2yyfA9 TRP 2 HE3 0.05 -0.01 0.03 -0.04 7.59 7.62 2yyfA9 TRP 2 HZ2 0.19 -0.00 -0.01 -0.04 7.44 7.57 2yyfA9 TRP 2 HZ3 -0.05 -0.01 0.00 -0.04 7.13 7.03 2yyfA9 TRP 2 HH2 0.04 -0.00 -0.00 -0.04 7.19 7.19 2yyfA9 GLU 3 H -0.09 0.39 0.01 -0.55 8.60 8.36 2yyfA9 GLU 3 HA -0.09 0.03 0.61 -0.75 4.29 4.09 2yyfA9 GLU 3 HB2 -0.14 0.01 0.01 -0.04 2.09 1.93 2yyfA9 GLU 3 HB3 -0.20 -0.01 0.09 -0.04 1.99 1.83 2yyfA9 GLU 3 HG2 -0.41 -0.02 -0.04 -0.04 2.34 1.83 2yyfA9 GLU 3 HG3 -0.10 0.15 -0.15 -0.04 2.34 2.20 2yyfA9 TYR 4 H -0.10 0.11 0.14 -0.55 8.29 7.90 2yyfA9 TYR 4 HA -0.77 0.03 0.47 -0.75 4.56 3.54 2yyfA9 TYR 4 HB2 -0.50 0.02 0.10 -0.04 3.06 2.63 2yyfA9 TYR 4 HB3 -0.20 -0.02 0.09 -0.04 2.98 2.80 2yyfA9 TYR 4 HD2 -0.39 -0.04 -0.02 -0.04 7.15 6.66 2yyfA9 TYR 4 HE2 -0.11 -0.05 0.00 -0.04 6.85 6.65 2yyfA9 HIS 5 H -0.88 0.06 0.16 -0.55 8.41 7.20 2yyfA9 HIS 5 HA -0.21 0.05 0.47 -0.75 4.63 4.19 2yyfA9 HIS 5 HB2 -0.42 0.08 0.18 -0.04 3.26 3.06 2yyfA9 HIS 5 HB3 -0.26 -0.03 0.15 -0.04 3.20 3.02 2yyfA9 HIS 5 HD2 -0.32 0.32 -0.26 -0.04 6.97 6.67 2yyfA9 HIS 5 HE1 0.07 -0.02 0.01 -0.04 7.75 7.76 2yyfA9 ALA 6 H -0.61 0.11 0.20 -0.55 8.40 7.56 2yyfA9 ALA 6 HA -0.11 0.06 0.59 -0.75 4.34 4.13 2yyfA9 ALA 6 HB3 -0.24 0.02 0.11 -0.04 1.41 1.26 2yyfA9 HIS 7 H 0.04 0.07 0.16 -0.55 8.41 8.13 2yyfA9 HIS 7 HA -0.03 0.13 0.59 -0.75 4.63 4.57 2yyfA9 HIS 7 HB2 0.01 0.01 0.09 -0.04 3.26 3.34 2yyfA9 HIS 7 HB3 -0.01 -0.03 0.18 -0.04 3.20 3.30 2yyfA9 HIS 7 HD2 -0.00 -0.02 -0.00 -0.04 6.97 6.90 2yyfA9 HIS 7 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.65 2yyfA9 PRO 8 HA -0.43 0.11 0.36 -0.51 4.44 3.97 2yyfA9 PRO 8 HB2 -0.14 0.04 -0.02 -0.04 2.28 2.11 2yyfA9 PRO 8 HB3 -0.21 0.02 0.07 -0.04 2.02 1.86 2yyfA9 PRO 8 HG2 -0.10 0.01 0.06 -0.04 2.03 1.95 2yyfA9 PRO 8 HG3 -0.04 0.05 0.06 -0.04 2.03 2.06 2yyfA9 PRO 8 HD2 -0.05 -0.02 0.19 -0.04 3.68 3.76 2yyfA9 PRO 8 HD3 0.01 0.12 0.17 -0.04 3.65 3.91 2yyfA9 LYS 9 H -0.21 0.06 -0.25 -0.55 8.42 7.46 2yyfA9 LYS 9 HA -0.20 0.20 0.52 -0.75 4.32 4.09 2yyfA9 LYS 9 HB2 -0.17 -0.00 -0.04 -0.04 1.87 1.62 2yyfA9 LYS 9 HB3 -0.35 -0.03 0.04 -0.04 1.79 1.40 2yyfA9 LYS 9 HG2 -0.42 0.01 0.00 -0.04 1.46 1.01 2yyfA9 LYS 9 HG3 -0.18 0.01 -0.00 -0.04 1.46 1.25 2yyfA9 LYS 9 HD2 -0.34 -0.02 0.02 -0.04 1.69 1.31 2yyfA9 LYS 9 HD3 -0.11 0.05 0.01 -0.04 1.68 1.59 2yyfA9 LYS 9 HE2 0.04 0.05 -0.01 -0.04 2.99 3.03 2yyfA9 LYS 9 HE3 -0.05 -0.00 -0.03 -0.04 2.99 2.86 2yyfA9 ASN 11 H -0.22 0.12 0.06 -0.55 8.53 7.93 2yyfA9 ASN 11 HA -0.36 0.01 0.28 -0.75 4.76 3.94 2yyfA9 ASN 11 HB2 -0.15 0.05 0.13 -0.04 2.88 2.88 2yyfA9 ASN 11 HB3 -0.08 -0.14 0.18 -0.04 2.79 2.71 2yyfA9 ASN 11 HD21 0.09 0.01 0.04 -0.04 7.03 7.12 2yyfA9 ASN 11 HD22 0.17 0.03 -0.03 -0.04 7.74 7.87 2yyfA9 SER 12 H -0.03 0.13 0.07 -0.55 8.46 8.09 2yyfA9 SER 12 HA 0.10 0.12 0.20 -0.75 4.49 4.16 2yyfA9 SER 12 HB2 -0.01 0.03 0.14 -0.04 3.95 4.07 2yyfA9 SER 12 HB3 0.03 0.03 0.12 -0.04 3.93 4.07 2yyfA9 TRP 14 H 0.11 0.51 0.06 -0.55 7.97 8.10 2yyfA9 TRP 14 HA -0.03 -0.08 0.28 -0.75 4.62 4.04 2yyfA9 TRP 14 HB2 -0.03 0.09 -0.20 -0.04 3.23 3.04 2yyfA9 TRP 14 HB3 -0.03 -0.04 -0.05 -0.04 3.23 3.07 2yyfA9 TRP 14 HD1 -0.03 -0.01 0.06 -0.04 7.22 7.20 2yyfA9 TRP 14 HE1 -0.04 -0.03 0.02 -0.04 10.20 10.11 2yyfA9 TRP 14 HE3 -0.05 0.11 -0.04 -0.04 7.59 7.57 2yyfA9 TRP 14 HZ2 -0.08 0.05 0.00 -0.04 7.44 7.37 2yyfA9 TRP 14 HZ3 -0.08 -0.04 -0.05 -0.04 7.13 6.92 2yyfA9 TRP 14 HH2 -0.14 0.14 -0.32 -0.04 7.19 6.83 2yyfA9 THR 15 H 0.12 0.52 1.29 -0.55 8.28 9.67 2yyfA9 THR 15 HA 0.08 0.13 0.49 -0.75 4.39 4.33 2yyfA9 THR 15 HB 0.04 0.00 0.16 -0.04 4.32 4.49 2yyfA9 THR 15 HG23 0.03 -0.01 0.06 -0.04 1.22 1.25