============================================================================= 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 -3.333 3.057 -5.359 -99.200 -91.000 TRP6 2 1.020 -2.578 5.067 -6.430 -99.200 -91.000 TYR 4 0.840 1.901 9.138 -7.244 -99.200 -91.000 HIS 5 0.900 -1.004 5.847 -14.189 -99.200 -91.000 HIS 7 0.900 7.245 6.033 -13.210 -99.200 -91.000 TRP 12 1.040 23.516 16.045 -10.358 -99.200 -91.000 TRP6 12 1.020 25.781 16.831 -10.411 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqbA12 ASP 1 HA 0.11 -0.07 0.16 -0.75 4.63 4.09 2jqbA12 ASP 1 HB2 0.07 -0.01 -0.08 -0.04 2.71 2.64 2jqbA12 ASP 1 HB3 0.12 0.02 -0.07 -0.04 2.70 2.73 2jqbA12 TRP 2 H 0.30 0.08 0.05 -0.55 7.97 7.85 2jqbA12 TRP 2 HA 0.04 0.06 0.61 -0.75 4.62 4.58 2jqbA12 TRP 2 HB2 0.03 -0.02 0.11 -0.04 3.23 3.31 2jqbA12 TRP 2 HB3 0.06 -0.03 0.14 -0.04 3.23 3.35 2jqbA12 TRP 2 HD1 0.02 -0.02 0.01 -0.04 7.22 7.20 2jqbA12 TRP 2 HE1 0.01 -0.03 -0.00 -0.04 10.20 10.13 2jqbA12 TRP 2 HE3 0.13 -0.07 -0.29 -0.04 7.59 7.32 2jqbA12 TRP 2 HZ2 -0.05 -0.03 -0.02 -0.04 7.44 7.30 2jqbA12 TRP 2 HZ3 -0.20 -0.12 -0.09 -0.04 7.13 6.68 2jqbA12 TRP 2 HH2 -0.21 -0.07 -0.02 -0.04 7.19 6.85 2jqbA12 GLU 3 H -0.28 0.17 0.22 -0.55 8.60 8.16 2jqbA12 GLU 3 HA 0.01 0.03 0.53 -0.75 4.29 4.11 2jqbA12 GLU 3 HB2 -0.09 0.07 0.10 -0.04 2.09 2.12 2jqbA12 GLU 3 HB3 -0.24 -0.01 0.12 -0.04 1.99 1.82 2jqbA12 GLU 3 HG2 -0.09 -0.02 0.03 -0.04 2.34 2.22 2jqbA12 GLU 3 HG3 -0.09 0.21 -0.03 -0.04 2.34 2.39 2jqbA12 TYR 4 H 0.14 0.07 0.12 -0.55 8.29 8.07 2jqbA12 TYR 4 HA -0.02 0.11 0.40 -0.75 4.56 4.29 2jqbA12 TYR 4 HB2 0.11 0.04 0.07 -0.04 3.06 3.24 2jqbA12 TYR 4 HB3 0.10 0.00 -0.20 -0.04 2.98 2.84 2jqbA12 TYR 4 HD2 0.25 0.03 -0.26 -0.04 7.15 7.14 2jqbA12 TYR 4 HE2 0.15 0.04 -0.02 -0.04 6.85 6.98 2jqbA12 HIS 5 H -0.21 0.04 0.04 -0.55 8.41 7.73 2jqbA12 HIS 5 HA -0.05 0.23 0.80 -0.75 4.63 4.86 2jqbA12 HIS 5 HB2 -0.19 0.01 0.10 -0.04 3.26 3.14 2jqbA12 HIS 5 HB3 -0.09 -0.02 0.12 -0.04 3.20 3.17 2jqbA12 HIS 5 HD2 -0.18 0.05 -0.06 -0.04 6.97 6.73 2jqbA12 HIS 5 HE1 -0.02 -0.01 -0.00 -0.04 7.75 7.67 2jqbA12 ALA 6 H 0.13 0.07 0.06 -0.55 8.40 8.12 2jqbA12 ALA 6 HA -0.15 0.17 0.52 -0.75 4.34 4.13 2jqbA12 ALA 6 HB3 0.09 0.01 0.14 -0.04 1.41 1.61 2jqbA12 HIS 7 H -0.19 0.48 -0.28 -0.55 8.41 7.87 2jqbA12 HIS 7 HA 0.12 -0.03 0.28 -0.75 4.63 4.24 2jqbA12 HIS 7 HB2 0.03 0.10 0.01 -0.04 3.26 3.36 2jqbA12 HIS 7 HB3 0.06 -0.05 -0.02 -0.04 3.20 3.15 2jqbA12 HIS 7 HD2 0.02 0.15 -0.21 -0.04 6.97 6.88 2jqbA12 HIS 7 HE1 -0.04 -0.03 0.04 -0.04 7.75 7.68 2jqbA12 PRO 8 HA 0.03 0.07 0.40 -0.51 4.44 4.43 2jqbA12 PRO 8 HB2 0.03 0.10 0.04 -0.04 2.28 2.40 2jqbA12 PRO 8 HB3 -0.00 0.01 0.13 -0.04 2.02 2.11 2jqbA12 PRO 8 HG2 0.04 0.04 0.04 -0.04 2.03 2.11 2jqbA12 PRO 8 HG3 -0.00 0.03 0.07 -0.04 2.03 2.08 2jqbA12 PRO 8 HD2 0.12 0.07 0.19 -0.04 3.68 4.02 2jqbA12 PRO 8 HD3 -0.01 0.11 0.18 -0.04 3.65 3.90 2jqbA12 LYS 9 H 0.05 0.09 0.11 -0.55 8.42 8.10 2jqbA12 LYS 9 HA 0.08 0.24 0.54 -0.75 4.32 4.43 2jqbA12 LYS 9 HB2 0.04 -0.02 0.11 -0.04 1.87 1.96 2jqbA12 LYS 9 HB3 0.05 -0.03 0.08 -0.04 1.79 1.85 2jqbA12 LYS 9 HG2 0.04 0.00 -0.00 -0.04 1.46 1.46 2jqbA12 LYS 9 HG3 0.06 0.03 -0.02 -0.04 1.46 1.49 2jqbA12 LYS 9 HD2 0.07 0.13 -0.43 -0.04 1.69 1.42 2jqbA12 LYS 9 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.58 2jqbA12 LYS 9 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.87 2jqbA12 LYS 9 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 2jqbA12 ASN 11 H 0.02 0.18 0.02 -0.55 8.53 8.21 2jqbA12 ASN 11 HA 0.10 0.00 0.26 -0.75 4.76 4.37 2jqbA12 ASN 11 HB2 -0.04 0.02 0.09 -0.04 2.88 2.92 2jqbA12 ASN 11 HB3 -0.01 0.01 0.07 -0.04 2.79 2.82 2jqbA12 ASN 11 HD21 -0.24 0.02 0.03 -0.04 7.03 6.80 2jqbA12 ASN 11 HD22 -1.14 0.02 0.05 -0.04 7.74 6.62 2jqbA12 SER 12 H 0.09 0.24 -0.44 -0.55 8.46 7.80 2jqbA12 SER 12 HA 0.09 0.11 0.02 -0.75 4.49 3.96 2jqbA12 SER 12 HB2 0.06 -0.04 -0.05 -0.04 3.95 3.88 2jqbA12 SER 12 HB3 0.06 0.05 0.05 -0.04 3.93 4.05 2jqbA12 TRP 14 H 0.36 0.44 0.14 -0.55 7.97 8.37 2jqbA12 TRP 14 HA 0.00 -0.07 0.29 -0.75 4.62 4.09 2jqbA12 TRP 14 HB2 0.00 0.16 0.04 -0.04 3.23 3.39 2jqbA12 TRP 14 HB3 0.00 -0.05 0.10 -0.04 3.23 3.24 2jqbA12 TRP 14 HD1 0.00 -0.02 0.04 -0.04 7.22 7.20 2jqbA12 TRP 14 HE1 0.00 -0.02 0.02 -0.04 10.20 10.16 2jqbA12 TRP 14 HE3 0.00 0.01 0.05 -0.04 7.59 7.61 2jqbA12 TRP 14 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.41 2jqbA12 TRP 14 HZ3 0.00 -0.00 0.02 -0.04 7.13 7.11 2jqbA12 TRP 14 HH2 0.00 -0.01 0.01 -0.04 7.19 7.16 2jqbA12 THR 15 H 0.13 0.48 -0.70 -0.55 8.28 7.65 2jqbA12 THR 15 HA 0.08 0.17 0.60 -0.75 4.39 4.49 2jqbA12 THR 15 HB 0.06 -0.01 0.02 -0.04 4.32 4.34 2jqbA12 THR 15 HG23 0.09 0.00 -0.21 -0.04 1.22 1.06