============================================================================= 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 -1.183 -3.567 -0.908 -99.200 -91.000 TRP6 2 1.020 -2.881 -5.198 -1.392 -99.200 -91.000 TYR 4 0.840 -0.286 -11.509 -8.681 -99.200 -91.000 HIS 5 0.900 4.477 -12.743 -5.802 -99.200 -91.000 HIS 7 0.900 5.417 -19.747 -11.048 -99.200 -91.000 TRP 12 1.040 5.036 -7.465 -15.024 -99.200 -91.000 TRP6 12 1.020 4.586 -8.010 -12.739 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yyfA6 ASP 1 HA 0.14 -0.09 0.22 -0.75 4.63 4.15 2yyfA6 ASP 1 HB2 0.04 0.02 0.05 -0.04 2.71 2.79 2yyfA6 ASP 1 HB3 0.00 -0.08 -0.02 -0.04 2.70 2.56 2yyfA6 TRP 2 H 0.16 0.09 0.04 -0.55 7.97 7.71 2yyfA6 TRP 2 HA 0.05 0.24 0.78 -0.75 4.62 4.94 2yyfA6 TRP 2 HB2 0.05 0.01 0.14 -0.04 3.23 3.39 2yyfA6 TRP 2 HB3 0.03 0.03 -0.03 -0.04 3.23 3.22 2yyfA6 TRP 2 HD1 0.02 0.00 0.01 -0.04 7.22 7.21 2yyfA6 TRP 2 HE1 0.02 -0.00 -0.02 -0.04 10.20 10.16 2yyfA6 TRP 2 HE3 0.07 0.03 0.05 -0.04 7.59 7.70 2yyfA6 TRP 2 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.40 2yyfA6 TRP 2 HZ3 0.05 -0.00 0.01 -0.04 7.13 7.14 2yyfA6 TRP 2 HH2 0.02 -0.01 -0.00 -0.04 7.19 7.16 2yyfA6 GLU 3 H -0.06 0.09 -0.31 -0.55 8.60 7.77 2yyfA6 GLU 3 HA -0.42 -0.01 0.33 -0.75 4.29 3.44 2yyfA6 GLU 3 HB2 -0.17 -0.06 0.06 -0.04 2.09 1.88 2yyfA6 GLU 3 HB3 -0.07 0.07 -0.03 -0.04 1.99 1.92 2yyfA6 GLU 3 HG2 -0.16 0.08 0.03 -0.04 2.34 2.25 2yyfA6 GLU 3 HG3 -0.25 -0.05 0.06 -0.04 2.34 2.07 2yyfA6 TYR 4 H -0.04 0.02 0.15 -0.55 8.29 7.88 2yyfA6 TYR 4 HA 0.07 0.07 0.36 -0.75 4.56 4.31 2yyfA6 TYR 4 HB2 -0.08 0.00 0.13 -0.04 3.06 3.07 2yyfA6 TYR 4 HB3 -0.05 -0.04 0.07 -0.04 2.98 2.92 2yyfA6 TYR 4 HD2 0.06 -0.03 -0.08 -0.04 7.15 7.07 2yyfA6 TYR 4 HE2 -0.01 -0.06 -0.02 -0.04 6.85 6.71 2yyfA6 HIS 5 H -0.68 0.16 0.20 -0.55 8.41 7.54 2yyfA6 HIS 5 HA 0.17 0.12 0.85 -0.75 4.63 5.01 2yyfA6 HIS 5 HB2 -0.10 0.07 0.11 -0.04 3.26 3.30 2yyfA6 HIS 5 HB3 -0.02 0.04 0.04 -0.04 3.20 3.22 2yyfA6 HIS 5 HD2 -0.02 0.03 0.06 -0.04 6.97 7.00 2yyfA6 HIS 5 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.62 2yyfA6 ALA 6 H -0.37 0.17 0.17 -0.55 8.40 7.83 2yyfA6 ALA 6 HA -0.17 0.06 0.67 -0.75 4.34 4.15 2yyfA6 ALA 6 HB3 -0.34 0.02 0.08 -0.04 1.41 1.13 2yyfA6 HIS 7 H 0.03 0.07 0.17 -0.55 8.41 8.12 2yyfA6 HIS 7 HA -0.04 0.15 0.65 -0.75 4.63 4.63 2yyfA6 HIS 7 HB2 -0.02 0.01 0.09 -0.04 3.26 3.31 2yyfA6 HIS 7 HB3 -0.02 -0.03 0.18 -0.04 3.20 3.29 2yyfA6 HIS 7 HD2 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2yyfA6 HIS 7 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.66 2yyfA6 PRO 8 HA -0.41 0.12 0.36 -0.51 4.44 4.00 2yyfA6 PRO 8 HB2 -0.14 0.04 -0.02 -0.04 2.28 2.12 2yyfA6 PRO 8 HB3 -0.17 0.02 0.07 -0.04 2.02 1.91 2yyfA6 PRO 8 HG2 -0.12 0.01 0.06 -0.04 2.03 1.94 2yyfA6 PRO 8 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 2yyfA6 PRO 8 HD2 -0.04 -0.04 0.20 -0.04 3.68 3.76 2yyfA6 PRO 8 HD3 0.05 0.13 0.18 -0.04 3.65 3.96 2yyfA6 LYS 9 H -0.28 0.05 -0.26 -0.55 8.42 7.38 2yyfA6 LYS 9 HA -0.26 0.21 0.55 -0.75 4.32 4.07 2yyfA6 LYS 9 HB2 -0.31 -0.01 -0.03 -0.04 1.87 1.48 2yyfA6 LYS 9 HB3 -0.74 -0.03 0.04 -0.04 1.79 1.02 2yyfA6 LYS 9 HG2 -0.71 0.01 0.01 -0.04 1.46 0.73 2yyfA6 LYS 9 HG3 -0.55 0.01 0.01 -0.04 1.46 0.89 2yyfA6 LYS 9 HD2 -0.16 0.01 -0.04 -0.04 1.69 1.46 2yyfA6 LYS 9 HD3 -0.19 0.03 -0.00 -0.04 1.68 1.48 2yyfA6 LYS 9 HE2 -0.14 -0.04 -0.05 -0.04 2.99 2.72 2yyfA6 LYS 9 HE3 -0.10 0.02 -0.02 -0.04 2.99 2.85 2yyfA6 ASN 11 H -0.08 0.13 0.06 -0.55 8.53 8.09 2yyfA6 ASN 11 HA 0.10 0.03 0.27 -0.75 4.76 4.40 2yyfA6 ASN 11 HB2 0.02 -0.12 0.17 -0.04 2.88 2.91 2yyfA6 ASN 11 HB3 0.10 0.03 0.01 -0.04 2.79 2.89 2yyfA6 ASN 11 HD21 -0.00 -0.04 0.04 -0.04 7.03 6.98 2yyfA6 ASN 11 HD22 -0.03 0.03 0.02 -0.04 7.74 7.73 2yyfA6 SER 12 H 0.04 0.14 0.07 -0.55 8.46 8.17 2yyfA6 SER 12 HA 0.11 0.12 0.22 -0.75 4.49 4.19 2yyfA6 SER 12 HB2 0.02 0.03 0.14 -0.04 3.95 4.09 2yyfA6 SER 12 HB3 0.04 0.03 0.12 -0.04 3.93 4.08 2yyfA6 TRP 14 H 0.20 0.51 0.04 -0.55 7.97 8.17 2yyfA6 TRP 14 HA -0.01 -0.08 0.29 -0.75 4.62 4.07 2yyfA6 TRP 14 HB2 -0.01 0.15 -0.08 -0.04 3.23 3.25 2yyfA6 TRP 14 HB3 -0.00 -0.03 -0.09 -0.04 3.23 3.06 2yyfA6 TRP 14 HD1 -0.00 -0.01 0.06 -0.04 7.22 7.23 2yyfA6 TRP 14 HE1 0.01 -0.03 0.00 -0.04 10.20 10.14 2yyfA6 TRP 14 HE3 -0.01 0.19 0.02 -0.04 7.59 7.75 2yyfA6 TRP 14 HZ2 0.05 -0.04 -0.05 -0.04 7.44 7.36 2yyfA6 TRP 14 HZ3 -0.02 0.06 0.10 -0.04 7.13 7.23 2yyfA6 TRP 14 HH2 -0.06 0.01 -0.15 -0.04 7.19 6.94 2yyfA6 THR 15 H 0.15 0.60 1.09 -0.55 8.28 9.58 2yyfA6 THR 15 HA 0.08 0.08 0.32 -0.75 4.39 4.12 2yyfA6 THR 15 HB 0.06 0.07 0.20 -0.04 4.32 4.61 2yyfA6 THR 15 HG23 0.03 -0.02 0.06 -0.04 1.22 1.26