============================================================================= 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 0.398 -7.027 -0.994 -99.200 -91.000 TRP6 2 1.020 -0.784 -8.453 -2.523 -99.200 -91.000 TYR 4 0.840 -0.209 -10.857 -8.264 -99.200 -91.000 HIS 5 0.900 4.422 -12.003 -5.380 -99.200 -91.000 HIS 7 0.900 4.654 -19.457 -10.995 -99.200 -91.000 TRP 12 1.040 5.083 -7.278 -14.962 -99.200 -91.000 TRP6 12 1.020 4.683 -7.677 -12.638 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yyfA12 ASP 1 HA 0.11 -0.08 0.18 -0.75 4.63 4.08 2yyfA12 ASP 1 HB2 0.04 0.00 0.02 -0.04 2.71 2.74 2yyfA12 ASP 1 HB3 0.04 -0.01 0.06 -0.04 2.70 2.75 2yyfA12 TRP 2 H 0.28 0.11 0.00 -0.55 7.97 7.82 2yyfA12 TRP 2 HA 0.06 0.14 0.63 -0.75 4.62 4.69 2yyfA12 TRP 2 HB2 0.04 0.00 0.08 -0.04 3.23 3.31 2yyfA12 TRP 2 HB3 0.05 -0.04 0.17 -0.04 3.23 3.38 2yyfA12 TRP 2 HD1 0.06 0.01 -0.01 -0.04 7.22 7.23 2yyfA12 TRP 2 HE1 0.09 -0.01 -0.02 -0.04 10.20 10.22 2yyfA12 TRP 2 HE3 0.09 -0.02 -0.01 -0.04 7.59 7.61 2yyfA12 TRP 2 HZ2 0.18 0.00 -0.01 -0.04 7.44 7.57 2yyfA12 TRP 2 HZ3 0.10 -0.02 -0.01 -0.04 7.13 7.16 2yyfA12 TRP 2 HH2 0.24 -0.01 -0.00 -0.04 7.19 7.38 2yyfA12 GLU 3 H -0.09 0.38 0.09 -0.55 8.60 8.44 2yyfA12 GLU 3 HA -0.06 0.01 0.60 -0.75 4.29 4.09 2yyfA12 GLU 3 HB2 -0.05 0.02 0.04 -0.04 2.09 2.05 2yyfA12 GLU 3 HB3 -0.10 -0.01 0.10 -0.04 1.99 1.94 2yyfA12 GLU 3 HG2 -0.08 0.21 -0.13 -0.04 2.34 2.29 2yyfA12 GLU 3 HG3 -0.11 -0.05 0.03 -0.04 2.34 2.17 2yyfA12 TYR 4 H -0.04 0.09 0.15 -0.55 8.29 7.94 2yyfA12 TYR 4 HA -0.75 0.06 0.49 -0.75 4.56 3.61 2yyfA12 TYR 4 HB2 -0.12 0.03 0.10 -0.04 3.06 3.03 2yyfA12 TYR 4 HB3 -0.07 -0.03 0.06 -0.04 2.98 2.90 2yyfA12 TYR 4 HD2 -0.03 -0.03 -0.08 -0.04 7.15 6.97 2yyfA12 TYR 4 HE2 0.04 -0.07 -0.03 -0.04 6.85 6.75 2yyfA12 HIS 5 H -0.98 0.17 0.18 -0.55 8.41 7.24 2yyfA12 HIS 5 HA 0.04 0.11 0.84 -0.75 4.63 4.87 2yyfA12 HIS 5 HB2 -0.20 0.08 0.10 -0.04 3.26 3.20 2yyfA12 HIS 5 HB3 -0.19 0.02 0.03 -0.04 3.20 3.01 2yyfA12 HIS 5 HD2 -0.15 0.19 -0.15 -0.04 6.97 6.81 2yyfA12 HIS 5 HE1 0.04 -0.02 0.02 -0.04 7.75 7.75 2yyfA12 ALA 6 H -0.45 0.15 0.16 -0.55 8.40 7.71 2yyfA12 ALA 6 HA -0.19 0.06 0.63 -0.75 4.34 4.09 2yyfA12 ALA 6 HB3 -0.38 0.02 0.08 -0.04 1.41 1.09 2yyfA12 HIS 7 H 0.01 0.06 0.16 -0.55 8.41 8.10 2yyfA12 HIS 7 HA -0.06 0.16 0.68 -0.75 4.63 4.65 2yyfA12 HIS 7 HB2 -0.02 0.02 0.09 -0.04 3.26 3.31 2yyfA12 HIS 7 HB3 -0.02 -0.03 0.19 -0.04 3.20 3.29 2yyfA12 HIS 7 HD2 -0.01 0.02 0.01 -0.04 6.97 6.94 2yyfA12 HIS 7 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 2yyfA12 PRO 8 HA -0.43 0.12 0.34 -0.51 4.44 3.96 2yyfA12 PRO 8 HB2 -0.15 0.04 -0.02 -0.04 2.28 2.11 2yyfA12 PRO 8 HB3 -0.20 0.02 0.08 -0.04 2.02 1.87 2yyfA12 PRO 8 HG2 -0.12 0.00 0.08 -0.04 2.03 1.94 2yyfA12 PRO 8 HG3 -0.04 0.06 0.07 -0.04 2.03 2.08 2yyfA12 PRO 8 HD2 -0.05 -0.04 0.22 -0.04 3.68 3.76 2yyfA12 PRO 8 HD3 0.01 0.13 0.19 -0.04 3.65 3.94 2yyfA12 LYS 9 H -0.29 0.05 -0.22 -0.55 8.42 7.41 2yyfA12 LYS 9 HA -0.26 0.21 0.54 -0.75 4.32 4.05 2yyfA12 LYS 9 HB2 -0.30 -0.00 -0.02 -0.04 1.87 1.51 2yyfA12 LYS 9 HB3 -0.69 -0.03 0.04 -0.04 1.79 1.06 2yyfA12 LYS 9 HG2 -0.66 0.02 0.01 -0.04 1.46 0.79 2yyfA12 LYS 9 HG3 -0.54 0.01 0.01 -0.04 1.46 0.89 2yyfA12 LYS 9 HD2 -0.16 0.01 -0.04 -0.04 1.69 1.45 2yyfA12 LYS 9 HD3 -0.19 0.03 -0.00 -0.04 1.68 1.48 2yyfA12 LYS 9 HE2 -0.13 -0.03 -0.04 -0.04 2.99 2.75 2yyfA12 LYS 9 HE3 -0.09 0.02 -0.02 -0.04 2.99 2.87 2yyfA12 ASN 11 H -0.11 0.13 0.06 -0.55 8.53 8.05 2yyfA12 ASN 11 HA 0.03 0.02 0.27 -0.75 4.76 4.33 2yyfA12 ASN 11 HB2 -0.01 -0.12 0.17 -0.04 2.88 2.88 2yyfA12 ASN 11 HB3 0.06 0.03 0.02 -0.04 2.79 2.85 2yyfA12 ASN 11 HD21 -0.05 -0.04 0.04 -0.04 7.03 6.95 2yyfA12 ASN 11 HD22 -0.08 0.03 0.03 -0.04 7.74 7.67 2yyfA12 SER 12 H 0.01 0.14 0.07 -0.55 8.46 8.14 2yyfA12 SER 12 HA 0.10 0.12 0.22 -0.75 4.49 4.17 2yyfA12 SER 12 HB2 0.01 0.03 0.14 -0.04 3.95 4.08 2yyfA12 SER 12 HB3 0.03 0.03 0.12 -0.04 3.93 4.07 2yyfA12 TRP 14 H 0.17 0.51 0.05 -0.55 7.97 8.16 2yyfA12 TRP 14 HA -0.01 -0.08 0.29 -0.75 4.62 4.06 2yyfA12 TRP 14 HB2 -0.02 0.15 -0.09 -0.04 3.23 3.23 2yyfA12 TRP 14 HB3 -0.01 -0.03 -0.08 -0.04 3.23 3.07 2yyfA12 TRP 14 HD1 -0.00 -0.01 0.06 -0.04 7.22 7.23 2yyfA12 TRP 14 HE1 0.01 -0.03 0.01 -0.04 10.20 10.15 2yyfA12 TRP 14 HE3 -0.03 0.18 0.02 -0.04 7.59 7.72 2yyfA12 TRP 14 HZ2 0.04 -0.04 -0.04 -0.04 7.44 7.36 2yyfA12 TRP 14 HZ3 -0.07 0.05 0.10 -0.04 7.13 7.16 2yyfA12 TRP 14 HH2 -0.11 0.02 -0.14 -0.04 7.19 6.92 2yyfA12 THR 15 H 0.14 0.60 1.19 -0.55 8.28 9.66 2yyfA12 THR 15 HA 0.08 0.08 0.35 -0.75 4.39 4.14 2yyfA12 THR 15 HB 0.05 0.07 0.19 -0.04 4.32 4.59 2yyfA12 THR 15 HG23 0.03 -0.02 0.06 -0.04 1.22 1.26