============================================================================= 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 -2.339 1.238 -6.688 -99.200 -91.000 TRP6 2 1.020 -1.136 1.501 -8.749 -99.200 -91.000 TYR 4 0.840 1.894 9.236 -6.577 -99.200 -91.000 HIS 5 0.900 -0.833 5.914 -13.191 -99.200 -91.000 HIS 7 0.900 6.991 5.769 -12.079 -99.200 -91.000 TRP 12 1.040 23.197 15.114 -11.459 -99.200 -91.000 TRP6 12 1.020 25.533 15.105 -11.996 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqbA11 ASP 1 HA 0.08 -0.06 0.20 -0.75 4.63 4.09 2jqbA11 ASP 1 HB2 0.10 -0.01 0.06 -0.04 2.71 2.83 2jqbA11 ASP 1 HB3 0.18 -0.07 0.13 -0.04 2.70 2.89 2jqbA11 TRP 2 H 0.29 0.04 0.07 -0.55 7.97 7.82 2jqbA11 TRP 2 HA 0.04 0.09 0.67 -0.75 4.62 4.66 2jqbA11 TRP 2 HB2 0.03 -0.10 0.19 -0.04 3.23 3.32 2jqbA11 TRP 2 HB3 0.03 -0.03 0.11 -0.04 3.23 3.30 2jqbA11 TRP 2 HD1 0.03 -0.05 0.05 -0.04 7.22 7.21 2jqbA11 TRP 2 HE1 0.03 -0.05 -0.01 -0.04 10.20 10.13 2jqbA11 TRP 2 HE3 0.03 -0.18 0.07 -0.04 7.59 7.47 2jqbA11 TRP 2 HZ2 0.11 -0.07 -0.04 -0.04 7.44 7.40 2jqbA11 TRP 2 HZ3 -0.02 -0.03 -0.05 -0.04 7.13 6.99 2jqbA11 TRP 2 HH2 -0.06 -0.05 -0.08 -0.04 7.19 6.96 2jqbA11 GLU 3 H 0.49 0.03 0.13 -0.55 8.60 8.69 2jqbA11 GLU 3 HA -0.04 0.06 0.40 -0.75 4.29 3.96 2jqbA11 GLU 3 HB2 0.20 -0.03 0.15 -0.04 2.09 2.37 2jqbA11 GLU 3 HB3 0.27 0.04 0.08 -0.04 1.99 2.33 2jqbA11 GLU 3 HG2 0.08 0.11 0.08 -0.04 2.34 2.57 2jqbA11 GLU 3 HG3 0.06 -0.03 0.11 -0.04 2.34 2.44 2jqbA11 TYR 4 H -0.01 0.05 0.12 -0.55 8.29 7.90 2jqbA11 TYR 4 HA -0.45 0.17 0.57 -0.75 4.56 4.09 2jqbA11 TYR 4 HB2 -0.13 0.05 0.06 -0.04 3.06 3.00 2jqbA11 TYR 4 HB3 -0.10 -0.02 -0.18 -0.04 2.98 2.64 2jqbA11 TYR 4 HD2 -0.15 0.08 -0.24 -0.04 7.15 6.81 2jqbA11 TYR 4 HE2 -0.08 0.06 -0.01 -0.04 6.85 6.78 2jqbA11 HIS 5 H -0.75 0.05 0.06 -0.55 8.41 7.22 2jqbA11 HIS 5 HA -0.18 0.21 0.73 -0.75 4.63 4.64 2jqbA11 HIS 5 HB2 -0.45 0.01 0.11 -0.04 3.26 2.89 2jqbA11 HIS 5 HB3 -0.28 -0.00 0.10 -0.04 3.20 2.97 2jqbA11 HIS 5 HD2 0.16 0.03 -0.07 -0.04 6.97 7.05 2jqbA11 HIS 5 HE1 0.04 -0.01 -0.00 -0.04 7.75 7.73 2jqbA11 ALA 6 H -0.21 0.07 0.06 -0.55 8.40 7.76 2jqbA11 ALA 6 HA -0.19 0.19 0.57 -0.75 4.34 4.15 2jqbA11 ALA 6 HB3 0.03 0.01 0.13 -0.04 1.41 1.54 2jqbA11 HIS 7 H -0.70 0.41 -0.47 -0.55 8.41 7.12 2jqbA11 HIS 7 HA 0.10 0.00 0.37 -0.75 4.63 4.34 2jqbA11 HIS 7 HB2 0.03 0.10 -0.02 -0.04 3.26 3.33 2jqbA11 HIS 7 HB3 0.05 -0.08 -0.02 -0.04 3.20 3.11 2jqbA11 HIS 7 HD2 0.01 0.02 -0.06 -0.04 6.97 6.90 2jqbA11 HIS 7 HE1 0.01 -0.06 0.02 -0.04 7.75 7.67 2jqbA11 PRO 8 HA 0.06 0.05 0.32 -0.51 4.44 4.36 2jqbA11 PRO 8 HB2 0.03 0.13 0.02 -0.04 2.28 2.42 2jqbA11 PRO 8 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2jqbA11 PRO 8 HG2 0.03 0.03 0.05 -0.04 2.03 2.09 2jqbA11 PRO 8 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 2jqbA11 PRO 8 HD2 0.11 0.06 0.18 -0.04 3.68 3.99 2jqbA11 PRO 8 HD3 0.03 0.12 0.21 -0.04 3.65 3.97 2jqbA11 LYS 9 H 0.05 0.08 0.10 -0.55 8.42 8.10 2jqbA11 LYS 9 HA 0.04 0.22 0.53 -0.75 4.32 4.35 2jqbA11 LYS 9 HB2 0.04 -0.03 0.12 -0.04 1.87 1.96 2jqbA11 LYS 9 HB3 0.03 -0.02 0.05 -0.04 1.79 1.81 2jqbA11 LYS 9 HG2 0.04 0.04 0.00 -0.04 1.46 1.50 2jqbA11 LYS 9 HG3 0.06 0.06 -0.04 -0.04 1.46 1.50 2jqbA11 LYS 9 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 2jqbA11 LYS 9 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 2jqbA11 LYS 9 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 2jqbA11 LYS 9 HE3 0.04 0.01 -0.02 -0.04 2.99 2.98 2jqbA11 ASN 11 H -0.04 0.18 0.02 -0.55 8.53 8.14 2jqbA11 ASN 11 HA 0.11 -0.00 0.25 -0.75 4.76 4.36 2jqbA11 ASN 11 HB2 -0.44 0.00 0.14 -0.04 2.88 2.54 2jqbA11 ASN 11 HB3 -0.20 0.02 0.10 -0.04 2.79 2.67 2jqbA11 ASN 11 HD21 -1.14 0.00 0.05 -0.04 7.03 5.90 2jqbA11 ASN 11 HD22 -0.35 0.02 -0.01 -0.04 7.74 7.36 2jqbA11 SER 12 H 0.08 0.25 -0.54 -0.55 8.46 7.71 2jqbA11 SER 12 HA 0.09 0.10 0.02 -0.75 4.49 3.95 2jqbA11 SER 12 HB2 0.06 -0.02 -0.08 -0.04 3.95 3.86 2jqbA11 SER 12 HB3 0.07 0.06 0.05 -0.04 3.93 4.07 2jqbA11 TRP 14 H 0.42 0.43 0.09 -0.55 7.97 8.37 2jqbA11 TRP 14 HA 0.00 -0.07 0.27 -0.75 4.62 4.07 2jqbA11 TRP 14 HB2 0.00 0.15 -0.04 -0.04 3.23 3.30 2jqbA11 TRP 14 HB3 0.00 -0.05 0.10 -0.04 3.23 3.24 2jqbA11 TRP 14 HD1 0.00 -0.04 0.03 -0.04 7.22 7.17 2jqbA11 TRP 14 HE1 -0.00 -0.03 0.03 -0.04 10.20 10.15 2jqbA11 TRP 14 HE3 0.00 0.01 0.05 -0.04 7.59 7.61 2jqbA11 TRP 14 HZ2 -0.00 -0.01 0.02 -0.04 7.44 7.41 2jqbA11 TRP 14 HZ3 0.00 -0.00 0.02 -0.04 7.13 7.10 2jqbA11 TRP 14 HH2 -0.00 -0.01 0.01 -0.04 7.19 7.16 2jqbA11 THR 15 H 0.13 0.39 1.12 -0.55 8.28 9.37 2jqbA11 THR 15 HA 0.07 0.16 0.54 -0.75 4.39 4.41 2jqbA11 THR 15 HB 0.11 0.04 -0.24 -0.04 4.32 4.18 2jqbA11 THR 15 HG23 0.07 0.02 0.02 -0.04 1.22 1.28