============================================================================= 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 -2.230 -0.937 -6.757 -99.200 -91.000 TRP6 2 1.020 -1.479 -0.026 -8.846 -99.200 -91.000 TYR 4 0.840 2.202 9.516 -6.727 -99.200 -91.000 HIS 5 0.900 -1.001 6.590 -13.360 -99.200 -91.000 HIS 7 0.900 7.239 6.392 -12.598 -99.200 -91.000 TRP 12 1.040 23.284 14.977 -11.164 -99.200 -91.000 TRP6 12 1.020 25.676 15.035 -11.323 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqbA13 ASP 1 HA 0.12 -0.05 0.20 -0.75 4.63 4.14 2jqbA13 ASP 1 HB2 0.06 -0.03 -0.02 -0.04 2.71 2.68 2jqbA13 ASP 1 HB3 0.07 0.01 -0.01 -0.04 2.70 2.73 2jqbA13 TRP 2 H 0.21 0.25 0.16 -0.55 7.97 8.04 2jqbA13 TRP 2 HA 0.03 0.08 0.48 -0.75 4.62 4.46 2jqbA13 TRP 2 HB2 0.03 0.06 -0.24 -0.04 3.23 3.04 2jqbA13 TRP 2 HB3 0.05 0.06 -0.01 -0.04 3.23 3.28 2jqbA13 TRP 2 HD1 0.02 0.13 0.11 -0.04 7.22 7.45 2jqbA13 TRP 2 HE1 0.02 -0.01 0.04 -0.04 10.20 10.21 2jqbA13 TRP 2 HE3 0.06 0.30 -0.00 -0.04 7.59 7.91 2jqbA13 TRP 2 HZ2 0.02 -0.01 0.02 -0.04 7.44 7.42 2jqbA13 TRP 2 HZ3 0.06 0.06 -0.06 -0.04 7.13 7.15 2jqbA13 TRP 2 HH2 0.01 -0.01 0.01 -0.04 7.19 7.16 2jqbA13 GLU 3 H -1.02 0.10 0.14 -0.55 8.60 7.27 2jqbA13 GLU 3 HA -0.08 0.04 0.43 -0.75 4.29 3.92 2jqbA13 GLU 3 HB2 -0.69 -0.02 0.13 -0.04 2.09 1.47 2jqbA13 GLU 3 HB3 -0.83 0.05 0.11 -0.04 1.99 1.28 2jqbA13 GLU 3 HG2 -0.24 -0.00 0.05 -0.04 2.34 2.11 2jqbA13 GLU 3 HG3 -0.04 0.20 0.07 -0.04 2.34 2.54 2jqbA13 TYR 4 H 0.18 0.06 0.14 -0.55 8.29 8.12 2jqbA13 TYR 4 HA 0.18 0.16 0.64 -0.75 4.56 4.79 2jqbA13 TYR 4 HB2 0.08 0.04 0.09 -0.04 3.06 3.22 2jqbA13 TYR 4 HB3 0.12 0.01 -0.12 -0.04 2.98 2.95 2jqbA13 TYR 4 HD2 0.08 0.06 -0.27 -0.04 7.15 6.98 2jqbA13 TYR 4 HE2 0.05 0.09 -0.01 -0.04 6.85 6.93 2jqbA13 HIS 5 H -0.47 0.04 0.04 -0.55 8.41 7.48 2jqbA13 HIS 5 HA 0.09 0.23 0.82 -0.75 4.63 5.01 2jqbA13 HIS 5 HB2 -0.22 0.01 0.06 -0.04 3.26 3.07 2jqbA13 HIS 5 HB3 -0.17 -0.01 0.11 -0.04 3.20 3.10 2jqbA13 HIS 5 HD2 0.08 0.05 -0.10 -0.04 6.97 6.95 2jqbA13 HIS 5 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 2jqbA13 ALA 6 H -0.13 0.07 0.07 -0.55 8.40 7.87 2jqbA13 ALA 6 HA -0.16 0.17 0.52 -0.75 4.34 4.11 2jqbA13 ALA 6 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 2jqbA13 HIS 7 H -0.20 0.44 -0.26 -0.55 8.41 7.84 2jqbA13 HIS 7 HA 0.18 -0.02 0.33 -0.75 4.63 4.37 2jqbA13 HIS 7 HB2 0.05 0.11 0.02 -0.04 3.26 3.39 2jqbA13 HIS 7 HB3 0.10 -0.07 -0.01 -0.04 3.20 3.17 2jqbA13 HIS 7 HD2 0.03 0.14 -0.22 -0.04 6.97 6.87 2jqbA13 HIS 7 HE1 -0.01 -0.02 0.05 -0.04 7.75 7.71 2jqbA13 PRO 8 HA 0.06 0.07 0.43 -0.51 4.44 4.48 2jqbA13 PRO 8 HB2 0.04 0.11 0.02 -0.04 2.28 2.41 2jqbA13 PRO 8 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 2jqbA13 PRO 8 HG2 0.05 0.03 0.04 -0.04 2.03 2.11 2jqbA13 PRO 8 HG3 0.01 0.03 0.07 -0.04 2.03 2.10 2jqbA13 PRO 8 HD2 0.14 0.06 0.20 -0.04 3.68 4.03 2jqbA13 PRO 8 HD3 0.04 0.12 0.20 -0.04 3.65 3.96 2jqbA13 LYS 9 H 0.06 0.10 0.11 -0.55 8.42 8.14 2jqbA13 LYS 9 HA 0.08 0.23 0.59 -0.75 4.32 4.47 2jqbA13 LYS 9 HB2 0.05 -0.02 0.11 -0.04 1.87 1.97 2jqbA13 LYS 9 HB3 0.05 -0.02 0.05 -0.04 1.79 1.83 2jqbA13 LYS 9 HG2 0.07 0.04 -0.03 -0.04 1.46 1.50 2jqbA13 LYS 9 HG3 0.06 0.08 -0.12 -0.04 1.46 1.44 2jqbA13 LYS 9 HD2 0.04 -0.01 0.00 -0.04 1.69 1.67 2jqbA13 LYS 9 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 2jqbA13 LYS 9 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 2jqbA13 LYS 9 HE3 0.02 0.05 -0.03 -0.04 2.99 2.98 2jqbA13 ASN 11 H -0.01 0.17 0.03 -0.55 8.53 8.18 2jqbA13 ASN 11 HA 0.16 -0.00 0.25 -0.75 4.76 4.41 2jqbA13 ASN 11 HB2 -0.47 0.00 0.13 -0.04 2.88 2.51 2jqbA13 ASN 11 HB3 -0.20 0.02 0.10 -0.04 2.79 2.67 2jqbA13 ASN 11 HD21 -0.53 0.01 0.02 -0.04 7.03 6.49 2jqbA13 ASN 11 HD22 -0.16 0.02 -0.03 -0.04 7.74 7.53 2jqbA13 SER 12 H 0.11 0.24 -0.54 -0.55 8.46 7.72 2jqbA13 SER 12 HA 0.10 0.08 0.08 -0.75 4.49 4.00 2jqbA13 SER 12 HB2 0.07 -0.04 -0.06 -0.04 3.95 3.87 2jqbA13 SER 12 HB3 0.07 0.07 0.05 -0.04 3.93 4.08 2jqbA13 TRP 14 H 0.41 0.40 0.04 -0.55 7.97 8.27 2jqbA13 TRP 14 HA 0.00 -0.08 0.27 -0.75 4.62 4.05 2jqbA13 TRP 14 HB2 0.00 0.17 -0.03 -0.04 3.23 3.33 2jqbA13 TRP 14 HB3 0.00 -0.06 0.10 -0.04 3.23 3.23 2jqbA13 TRP 14 HD1 0.00 -0.06 -0.00 -0.04 7.22 7.12 2jqbA13 TRP 14 HE1 0.00 -0.03 0.03 -0.04 10.20 10.16 2jqbA13 TRP 14 HE3 0.00 0.01 0.05 -0.04 7.59 7.61 2jqbA13 TRP 14 HZ2 0.00 -0.01 0.02 -0.04 7.44 7.40 2jqbA13 TRP 14 HZ3 0.00 -0.01 0.02 -0.04 7.13 7.10 2jqbA13 TRP 14 HH2 0.00 -0.01 0.01 -0.04 7.19 7.16 2jqbA13 THR 15 H 0.13 0.48 1.20 -0.55 8.28 9.54 2jqbA13 THR 15 HA 0.08 0.12 0.50 -0.75 4.39 4.33 2jqbA13 THR 15 HB 0.12 0.08 -0.37 -0.04 4.32 4.11 2jqbA13 THR 15 HG23 0.08 0.00 -0.09 -0.04 1.22 1.18