============================================================================= 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 3.482 1.901 -1.622 -99.200 -91.000 TRP6 2 1.020 5.466 2.468 -2.848 -99.200 -91.000 TYR 4 0.840 1.033 9.471 -8.121 -99.200 -91.000 HIS 5 0.900 -0.727 5.929 -15.270 -99.200 -91.000 HIS 7 0.900 6.836 5.930 -12.864 -99.200 -91.000 TRP 12 1.040 22.993 15.100 -10.144 -99.200 -91.000 TRP6 12 1.020 25.383 15.272 -10.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqbA14 ASP 1 HA 0.09 -0.05 0.21 -0.75 4.63 4.13 2jqbA14 ASP 1 HB2 -0.07 0.01 0.03 -0.04 2.71 2.64 2jqbA14 ASP 1 HB3 -0.18 -0.05 0.01 -0.04 2.70 2.43 2jqbA14 TRP 2 H 0.03 0.10 0.05 -0.55 7.97 7.61 2jqbA14 TRP 2 HA 0.07 0.17 0.39 -0.75 4.62 4.50 2jqbA14 TRP 2 HB2 0.03 0.00 0.15 -0.04 3.23 3.37 2jqbA14 TRP 2 HB3 0.03 0.01 0.06 -0.04 3.23 3.29 2jqbA14 TRP 2 HD1 0.02 0.00 0.05 -0.04 7.22 7.25 2jqbA14 TRP 2 HE1 0.01 0.00 0.00 -0.04 10.20 10.18 2jqbA14 TRP 2 HE3 0.02 0.00 0.06 -0.04 7.59 7.64 2jqbA14 TRP 2 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.39 2jqbA14 TRP 2 HZ3 0.02 -0.00 0.01 -0.04 7.13 7.11 2jqbA14 TRP 2 HH2 0.01 0.00 -0.01 -0.04 7.19 7.15 2jqbA14 GLU 3 H -0.07 0.34 -0.82 -0.55 8.60 7.50 2jqbA14 GLU 3 HA -0.23 -0.01 0.43 -0.75 4.29 3.73 2jqbA14 GLU 3 HB2 -0.23 -0.07 0.01 -0.04 2.09 1.76 2jqbA14 GLU 3 HB3 -0.07 0.05 0.05 -0.04 1.99 1.98 2jqbA14 GLU 3 HG2 -0.09 -0.03 -0.02 -0.04 2.34 2.16 2jqbA14 GLU 3 HG3 -0.04 0.16 -0.10 -0.04 2.34 2.32 2jqbA14 TYR 4 H 0.15 0.10 0.19 -0.55 8.29 8.18 2jqbA14 TYR 4 HA 0.07 0.19 0.74 -0.75 4.56 4.80 2jqbA14 TYR 4 HB2 0.14 0.11 0.01 -0.04 3.06 3.27 2jqbA14 TYR 4 HB3 0.08 -0.03 -0.16 -0.04 2.98 2.84 2jqbA14 TYR 4 HD2 0.07 0.07 -0.30 -0.04 7.15 6.95 2jqbA14 TYR 4 HE2 0.05 0.04 -0.02 -0.04 6.85 6.88 2jqbA14 HIS 5 H -0.38 0.06 0.06 -0.55 8.41 7.60 2jqbA14 HIS 5 HA -0.14 0.22 0.83 -0.75 4.63 4.79 2jqbA14 HIS 5 HB2 -0.29 0.01 0.09 -0.04 3.26 3.03 2jqbA14 HIS 5 HB3 -0.21 -0.01 0.11 -0.04 3.20 3.05 2jqbA14 HIS 5 HD2 -0.10 0.03 -0.09 -0.04 6.97 6.77 2jqbA14 HIS 5 HE1 -0.05 -0.01 -0.00 -0.04 7.75 7.65 2jqbA14 ALA 6 H -0.07 0.07 0.08 -0.55 8.40 7.93 2jqbA14 ALA 6 HA -0.16 0.18 0.57 -0.75 4.34 4.17 2jqbA14 ALA 6 HB3 0.07 0.01 0.14 -0.04 1.41 1.59 2jqbA14 HIS 7 H -0.59 0.43 -0.44 -0.55 8.41 7.27 2jqbA14 HIS 7 HA 0.18 0.01 0.36 -0.75 4.63 4.42 2jqbA14 HIS 7 HB2 0.09 0.10 -0.01 -0.04 3.26 3.40 2jqbA14 HIS 7 HB3 0.13 -0.07 -0.00 -0.04 3.20 3.21 2jqbA14 HIS 7 HD2 0.00 -0.00 -0.03 -0.04 6.97 6.89 2jqbA14 HIS 7 HE1 0.00 -0.06 0.02 -0.04 7.75 7.66 2jqbA14 PRO 8 HA 0.10 0.05 0.31 -0.51 4.44 4.39 2jqbA14 PRO 8 HB2 0.06 0.11 0.02 -0.04 2.28 2.44 2jqbA14 PRO 8 HB3 0.05 0.01 0.12 -0.04 2.02 2.16 2jqbA14 PRO 8 HG2 0.09 0.03 0.05 -0.04 2.03 2.16 2jqbA14 PRO 8 HG3 0.06 0.03 0.08 -0.04 2.03 2.15 2jqbA14 PRO 8 HD2 0.20 0.07 0.19 -0.04 3.68 4.09 2jqbA14 PRO 8 HD3 0.09 0.12 0.21 -0.04 3.65 4.03 2jqbA14 LYS 9 H 0.07 0.07 0.11 -0.55 8.42 8.12 2jqbA14 LYS 9 HA 0.06 0.22 0.51 -0.75 4.32 4.36 2jqbA14 LYS 9 HB2 0.06 -0.02 0.13 -0.04 1.87 2.00 2jqbA14 LYS 9 HB3 0.06 -0.04 0.08 -0.04 1.79 1.85 2jqbA14 LYS 9 HG2 0.06 -0.00 0.01 -0.04 1.46 1.49 2jqbA14 LYS 9 HG3 0.06 0.04 0.00 -0.04 1.46 1.52 2jqbA14 LYS 9 HD2 0.12 0.13 -0.24 -0.04 1.69 1.66 2jqbA14 LYS 9 HD3 0.08 -0.04 -0.01 -0.04 1.68 1.67 2jqbA14 LYS 9 HE2 0.08 -0.01 -0.04 -0.04 2.99 2.98 2jqbA14 LYS 9 HE3 0.09 0.07 -0.05 -0.04 2.99 3.06 2jqbA14 ASN 11 H -0.00 0.18 0.02 -0.55 8.53 8.18 2jqbA14 ASN 11 HA 0.14 -0.00 0.25 -0.75 4.76 4.39 2jqbA14 ASN 11 HB2 -0.21 -0.00 0.14 -0.04 2.88 2.76 2jqbA14 ASN 11 HB3 -0.12 0.02 0.10 -0.04 2.79 2.76 2jqbA14 ASN 11 HD21 -0.84 -0.00 0.05 -0.04 7.03 6.20 2jqbA14 ASN 11 HD22 -0.25 0.03 -0.01 -0.04 7.74 7.46 2jqbA14 SER 12 H 0.10 0.24 -0.43 -0.55 8.46 7.82 2jqbA14 SER 12 HA 0.10 0.11 0.08 -0.75 4.49 4.03 2jqbA14 SER 12 HB2 0.07 -0.04 -0.04 -0.04 3.95 3.91 2jqbA14 SER 12 HB3 0.08 0.06 0.05 -0.04 3.93 4.07 2jqbA14 TRP 14 H 0.40 0.44 0.11 -0.55 7.97 8.37 2jqbA14 TRP 14 HA 0.00 -0.07 0.28 -0.75 4.62 4.09 2jqbA14 TRP 14 HB2 0.01 0.16 0.00 -0.04 3.23 3.36 2jqbA14 TRP 14 HB3 0.00 -0.05 0.09 -0.04 3.23 3.23 2jqbA14 TRP 14 HD1 0.00 -0.03 0.03 -0.04 7.22 7.19 2jqbA14 TRP 14 HE1 0.00 -0.03 0.02 -0.04 10.20 10.16 2jqbA14 TRP 14 HE3 0.00 0.01 0.05 -0.04 7.59 7.61 2jqbA14 TRP 14 HZ2 0.00 -0.01 0.02 -0.04 7.44 7.41 2jqbA14 TRP 14 HZ3 0.00 -0.00 0.02 -0.04 7.13 7.11 2jqbA14 TRP 14 HH2 0.00 -0.01 0.01 -0.04 7.19 7.16 2jqbA14 THR 15 H 0.15 0.43 0.30 -0.55 8.28 8.60 2jqbA14 THR 15 HA 0.09 0.17 0.64 -0.75 4.39 4.53 2jqbA14 THR 15 HB 0.06 -0.01 0.04 -0.04 4.32 4.37 2jqbA14 THR 15 HG23 0.10 0.00 -0.20 -0.04 1.22 1.08