============================================================================= 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 -3.065 2.872 -5.685 -99.200 -91.000 TRP6 2 1.020 -2.377 4.898 -6.770 -99.200 -91.000 TYR 4 0.840 1.833 9.110 -7.264 -99.200 -91.000 HIS 5 0.900 -0.955 5.958 -14.312 -99.200 -91.000 HIS 7 0.900 6.732 5.430 -12.184 -99.200 -91.000 TRP 12 1.040 23.175 15.073 -10.575 -99.200 -91.000 TRP6 12 1.020 25.568 15.078 -10.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqbA3 ASP 1 HA 0.12 -0.07 0.17 -0.75 4.63 4.09 2jqbA3 ASP 1 HB2 0.07 -0.01 -0.08 -0.04 2.71 2.65 2jqbA3 ASP 1 HB3 0.13 0.02 -0.07 -0.04 2.70 2.74 2jqbA3 TRP 2 H 0.30 0.08 0.05 -0.55 7.97 7.85 2jqbA3 TRP 2 HA 0.04 0.06 0.61 -0.75 4.62 4.58 2jqbA3 TRP 2 HB2 0.03 -0.02 0.11 -0.04 3.23 3.31 2jqbA3 TRP 2 HB3 0.06 -0.04 0.14 -0.04 3.23 3.35 2jqbA3 TRP 2 HD1 0.02 -0.01 0.01 -0.04 7.22 7.20 2jqbA3 TRP 2 HE1 0.00 -0.03 -0.00 -0.04 10.20 10.13 2jqbA3 TRP 2 HE3 0.12 -0.07 -0.29 -0.04 7.59 7.32 2jqbA3 TRP 2 HZ2 -0.05 -0.03 -0.02 -0.04 7.44 7.30 2jqbA3 TRP 2 HZ3 -0.37 -0.13 -0.08 -0.04 7.13 6.51 2jqbA3 TRP 2 HH2 -0.24 -0.07 -0.02 -0.04 7.19 6.82 2jqbA3 GLU 3 H -0.28 0.16 0.22 -0.55 8.60 8.16 2jqbA3 GLU 3 HA 0.03 0.04 0.54 -0.75 4.29 4.15 2jqbA3 GLU 3 HB2 -0.13 0.06 0.15 -0.04 2.09 2.14 2jqbA3 GLU 3 HB3 -0.19 0.06 0.04 -0.04 1.99 1.85 2jqbA3 GLU 3 HG2 -0.01 0.01 0.03 -0.04 2.34 2.33 2jqbA3 GLU 3 HG3 -0.05 -0.01 0.04 -0.04 2.34 2.28 2jqbA3 TYR 4 H 0.18 0.07 0.12 -0.55 8.29 8.11 2jqbA3 TYR 4 HA -0.05 0.11 0.36 -0.75 4.56 4.23 2jqbA3 TYR 4 HB2 0.12 0.05 0.07 -0.04 3.06 3.26 2jqbA3 TYR 4 HB3 0.06 -0.02 -0.19 -0.04 2.98 2.79 2jqbA3 TYR 4 HD2 0.23 0.02 -0.23 -0.04 7.15 7.12 2jqbA3 TYR 4 HE2 0.15 0.04 -0.02 -0.04 6.85 6.97 2jqbA3 HIS 5 H -0.26 0.04 0.06 -0.55 8.41 7.71 2jqbA3 HIS 5 HA -0.21 0.22 0.77 -0.75 4.63 4.66 2jqbA3 HIS 5 HB2 -0.21 0.00 0.12 -0.04 3.26 3.14 2jqbA3 HIS 5 HB3 -0.13 -0.02 0.12 -0.04 3.20 3.13 2jqbA3 HIS 5 HD2 -0.18 0.04 -0.05 -0.04 6.97 6.74 2jqbA3 HIS 5 HE1 -0.04 -0.01 -0.00 -0.04 7.75 7.66 2jqbA3 ALA 6 H 0.09 0.06 0.05 -0.55 8.40 8.07 2jqbA3 ALA 6 HA -0.16 0.21 0.62 -0.75 4.34 4.26 2jqbA3 ALA 6 HB3 0.09 0.00 0.12 -0.04 1.41 1.59 2jqbA3 HIS 7 H -0.76 0.34 -0.47 -0.55 8.41 6.98 2jqbA3 HIS 7 HA 0.07 0.01 0.41 -0.75 4.63 4.37 2jqbA3 HIS 7 HB2 0.02 0.10 -0.01 -0.04 3.26 3.34 2jqbA3 HIS 7 HB3 0.08 -0.09 0.01 -0.04 3.20 3.15 2jqbA3 HIS 7 HD2 -0.00 0.01 -0.12 -0.04 6.97 6.81 2jqbA3 HIS 7 HE1 -0.03 -0.06 0.02 -0.04 7.75 7.64 2jqbA3 PRO 8 HA 0.06 0.05 0.26 -0.51 4.44 4.30 2jqbA3 PRO 8 HB2 0.03 0.14 0.03 -0.04 2.28 2.44 2jqbA3 PRO 8 HB3 0.01 0.00 0.12 -0.04 2.02 2.11 2jqbA3 PRO 8 HG2 0.02 0.04 0.04 -0.04 2.03 2.10 2jqbA3 PRO 8 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 2jqbA3 PRO 8 HD2 0.10 0.07 0.18 -0.04 3.68 3.98 2jqbA3 PRO 8 HD3 -0.01 0.11 0.22 -0.04 3.65 3.93 2jqbA3 LYS 9 H 0.05 0.07 0.10 -0.55 8.42 8.08 2jqbA3 LYS 9 HA 0.04 0.21 0.50 -0.75 4.32 4.32 2jqbA3 LYS 9 HB2 0.04 -0.02 0.12 -0.04 1.87 1.97 2jqbA3 LYS 9 HB3 0.04 -0.03 0.05 -0.04 1.79 1.81 2jqbA3 LYS 9 HG2 0.04 -0.00 0.01 -0.04 1.46 1.46 2jqbA3 LYS 9 HG3 0.04 0.03 0.02 -0.04 1.46 1.50 2jqbA3 LYS 9 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.65 2jqbA3 LYS 9 HD3 0.04 0.00 -0.02 -0.04 1.68 1.66 2jqbA3 LYS 9 HE2 0.06 -0.03 -0.07 -0.04 2.99 2.91 2jqbA3 LYS 9 HE3 0.08 0.04 -0.46 -0.04 2.99 2.61 2jqbA3 ASN 11 H -0.03 0.17 0.01 -0.55 8.53 8.14 2jqbA3 ASN 11 HA 0.12 -0.00 0.25 -0.75 4.76 4.37 2jqbA3 ASN 11 HB2 -0.36 0.00 0.13 -0.04 2.88 2.61 2jqbA3 ASN 11 HB3 -0.18 0.02 0.10 -0.04 2.79 2.69 2jqbA3 ASN 11 HD21 -0.99 0.01 0.04 -0.04 7.03 6.04 2jqbA3 ASN 11 HD22 -0.29 0.02 -0.02 -0.04 7.74 7.41 2jqbA3 SER 12 H 0.09 0.24 -0.49 -0.55 8.46 7.76 2jqbA3 SER 12 HA 0.09 0.07 0.06 -0.75 4.49 3.96 2jqbA3 SER 12 HB2 0.06 -0.02 -0.07 -0.04 3.95 3.88 2jqbA3 SER 12 HB3 0.07 0.07 0.04 -0.04 3.93 4.06 2jqbA3 TRP 14 H 0.41 0.40 0.09 -0.55 7.97 8.32 2jqbA3 TRP 14 HA 0.00 -0.08 0.27 -0.75 4.62 4.06 2jqbA3 TRP 14 HB2 0.00 0.15 -0.05 -0.04 3.23 3.30 2jqbA3 TRP 14 HB3 0.00 -0.06 0.09 -0.04 3.23 3.22 2jqbA3 TRP 14 HD1 0.00 -0.04 0.02 -0.04 7.22 7.16 2jqbA3 TRP 14 HE1 0.00 -0.03 0.02 -0.04 10.20 10.15 2jqbA3 TRP 14 HE3 0.00 0.01 0.05 -0.04 7.59 7.61 2jqbA3 TRP 14 HZ2 -0.00 -0.01 0.02 -0.04 7.44 7.40 2jqbA3 TRP 14 HZ3 0.00 -0.01 0.02 -0.04 7.13 7.10 2jqbA3 TRP 14 HH2 -0.00 -0.01 0.01 -0.04 7.19 7.15 2jqbA3 THR 15 H 0.14 0.48 1.36 -0.55 8.28 9.70 2jqbA3 THR 15 HA 0.08 0.11 0.49 -0.75 4.39 4.32 2jqbA3 THR 15 HB 0.12 0.09 -0.33 -0.04 4.32 4.16 2jqbA3 THR 15 HG23 0.08 -0.00 -0.09 -0.04 1.22 1.17