============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 2 1.040 -3.865 -2.671 -2.729 -99.200 -91.000 TRP6 2 1.020 -3.592 -4.940 -1.989 -99.200 -91.000 TYR 4 0.840 3.833 -4.569 -13.161 -99.200 -91.000 HIS 5 0.900 1.660 -9.094 -10.887 -99.200 -91.000 HIS 7 0.900 3.943 -10.793 -16.447 -99.200 -91.000 PHE 12 1.000 2.327 -22.108 -22.918 -99.200 -91.000 TRP 13 1.040 10.048 -24.346 -25.658 -99.200 -91.000 TRP6 13 1.020 12.209 -25.332 -25.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqcA11 ASP 1 HA -0.15 -0.05 0.15 -0.75 4.63 3.83 2jqcA11 ASP 1 HB2 -0.10 -0.02 0.05 -0.04 2.71 2.59 2jqcA11 ASP 1 HB3 -0.14 0.01 0.06 -0.04 2.70 2.58 2jqcA11 TRP 2 H -0.00 0.13 0.01 -0.55 7.97 7.56 2jqcA11 TRP 2 HA 0.01 0.12 0.48 -0.75 4.62 4.48 2jqcA11 TRP 2 HB2 0.01 -0.04 0.19 -0.04 3.23 3.35 2jqcA11 TRP 2 HB3 -0.00 0.01 0.14 -0.04 3.23 3.34 2jqcA11 TRP 2 HD1 0.00 -0.02 0.04 -0.04 7.22 7.20 2jqcA11 TRP 2 HE1 -0.00 -0.02 -0.00 -0.04 10.20 10.14 2jqcA11 TRP 2 HE3 -0.01 0.04 -0.02 -0.04 7.59 7.56 2jqcA11 TRP 2 HZ2 -0.00 -0.02 -0.01 -0.04 7.44 7.36 2jqcA11 TRP 2 HZ3 -0.01 -0.02 -0.02 -0.04 7.13 7.04 2jqcA11 TRP 2 HH2 -0.00 -0.02 -0.02 -0.04 7.19 7.11 2jqcA11 GLU 3 H 0.07 0.47 -0.06 -0.55 8.60 8.54 2jqcA11 GLU 3 HA 0.13 0.05 0.52 -0.75 4.29 4.24 2jqcA11 GLU 3 HB2 0.10 -0.06 0.09 -0.04 2.09 2.19 2jqcA11 GLU 3 HB3 0.06 -0.01 0.02 -0.04 1.99 2.02 2jqcA11 GLU 3 HG2 0.03 0.16 0.06 -0.04 2.34 2.54 2jqcA11 GLU 3 HG3 0.08 0.02 -0.26 -0.04 2.34 2.13 2jqcA11 TYR 4 H 0.23 0.08 0.11 -0.55 8.29 8.16 2jqcA11 TYR 4 HA 0.11 0.04 0.47 -0.75 4.56 4.43 2jqcA11 TYR 4 HB2 0.07 -0.01 0.13 -0.04 3.06 3.20 2jqcA11 TYR 4 HB3 0.07 -0.03 0.16 -0.04 2.98 3.14 2jqcA11 TYR 4 HD2 0.08 -0.04 -0.00 -0.04 7.15 7.15 2jqcA11 TYR 4 HE2 0.07 -0.04 0.03 -0.04 6.85 6.88 2jqcA11 HIS 5 H -0.08 0.11 0.19 -0.55 8.41 8.08 2jqcA11 HIS 5 HA -0.09 0.09 0.40 -0.75 4.63 4.27 2jqcA11 HIS 5 HB2 -0.08 -0.01 0.01 -0.04 3.26 3.15 2jqcA11 HIS 5 HB3 -0.06 0.07 0.09 -0.04 3.20 3.26 2jqcA11 HIS 5 HD2 -0.89 -0.07 0.06 -0.04 6.97 6.02 2jqcA11 HIS 5 HE1 0.03 0.01 -0.02 -0.04 7.75 7.72 2jqcA11 ALA 6 H -0.06 0.13 0.06 -0.55 8.40 7.99 2jqcA11 ALA 6 HA -0.10 0.12 0.59 -0.75 4.34 4.20 2jqcA11 ALA 6 HB3 -0.04 0.00 0.12 -0.04 1.41 1.45 2jqcA11 HIS 7 H -0.36 0.39 0.07 -0.55 8.41 7.97 2jqcA11 HIS 7 HA -0.58 0.03 0.39 -0.75 4.63 3.72 2jqcA11 HIS 7 HB2 -0.37 -0.02 0.08 -0.04 3.26 2.92 2jqcA11 HIS 7 HB3 -0.07 -0.03 0.12 -0.04 3.20 3.19 2jqcA11 HIS 7 HD2 0.01 -0.09 -0.18 -0.04 6.97 6.68 2jqcA11 HIS 7 HE1 0.02 -0.05 0.00 -0.04 7.75 7.68 2jqcA11 PRO 8 HA -0.14 0.07 0.36 -0.51 4.44 4.22 2jqcA11 PRO 8 HB2 -0.14 0.06 0.03 -0.04 2.28 2.19 2jqcA11 PRO 8 HB3 -0.13 0.04 0.12 -0.04 2.02 2.01 2jqcA11 PRO 8 HG2 -0.36 0.00 0.04 -0.04 2.03 1.67 2jqcA11 PRO 8 HG3 -0.16 0.04 0.07 -0.04 2.03 1.93 2jqcA11 PRO 8 HD2 -0.65 0.05 0.21 -0.04 3.68 3.25 2jqcA11 PRO 8 HD3 -0.28 0.18 0.22 -0.04 3.65 3.73 2jqcA11 LYS 9 H -0.06 0.12 0.11 -0.55 8.42 8.03 2jqcA11 LYS 9 HA 0.00 0.21 0.44 -0.75 4.32 4.23 2jqcA11 LYS 9 HB2 -0.00 0.08 0.08 -0.04 1.87 1.99 2jqcA11 LYS 9 HB3 0.00 -0.03 0.03 -0.04 1.79 1.74 2jqcA11 LYS 9 HG2 0.01 0.03 -0.04 -0.04 1.46 1.43 2jqcA11 LYS 9 HG3 0.02 -0.23 -0.01 -0.04 1.46 1.20 2jqcA11 LYS 9 HD2 0.03 0.06 0.05 -0.04 1.69 1.79 2jqcA11 LYS 9 HD3 0.02 0.04 0.01 -0.04 1.68 1.70 2jqcA11 LYS 9 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 2jqcA11 LYS 9 HE3 0.01 -0.03 0.04 -0.04 2.99 2.97 2jqcA11 ASN 11 H 0.04 0.17 0.12 -0.55 8.53 8.31 2jqcA11 ASN 11 HA 0.09 0.01 0.30 -0.75 4.76 4.40 2jqcA11 ASN 11 HB2 0.01 0.02 0.07 -0.04 2.88 2.93 2jqcA11 ASN 11 HB3 0.04 -0.02 -0.13 -0.04 2.79 2.65 2jqcA11 ASN 11 HD21 -0.08 0.00 0.05 -0.04 7.03 6.97 2jqcA11 ASN 11 HD22 -0.17 0.03 0.00 -0.04 7.74 7.56 2jqcA11 SER 12 H 0.09 0.32 0.45 -0.55 8.46 8.77 2jqcA11 SER 12 HA 0.13 0.06 0.35 -0.75 4.49 4.27 2jqcA11 SER 12 HB2 0.07 0.08 0.12 -0.04 3.95 4.18 2jqcA11 SER 12 HB3 0.06 0.00 0.14 -0.04 3.93 4.09 2jqcA11 PHE 13 H 0.27 0.10 -0.40 -0.55 8.34 7.76 2jqcA11 PHE 13 HA 0.05 0.11 0.44 -0.75 4.62 4.47 2jqcA11 PHE 13 HB2 0.05 -0.01 0.02 -0.04 3.15 3.16 2jqcA11 PHE 13 HB3 0.09 -0.00 -0.06 -0.04 3.06 3.06 2jqcA11 PHE 13 HD2 0.07 -0.00 -0.07 -0.04 7.28 7.23 2jqcA11 PHE 13 HE2 0.04 -0.01 -0.02 -0.04 7.38 7.36 2jqcA11 PHE 13 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 2jqcA11 TRP 14 H 0.34 0.40 -0.37 -0.55 7.97 7.79 2jqcA11 TRP 14 HA -0.07 0.08 0.47 -0.75 4.62 4.34 2jqcA11 TRP 14 HB2 0.06 -0.05 0.09 -0.04 3.23 3.29 2jqcA11 TRP 14 HB3 0.02 0.05 0.05 -0.04 3.23 3.31 2jqcA11 TRP 14 HD1 0.04 -0.01 0.02 -0.04 7.22 7.23 2jqcA11 TRP 14 HE1 0.01 -0.02 0.02 -0.04 10.20 10.18 2jqcA11 TRP 14 HE3 0.00 0.01 -0.10 -0.04 7.59 7.46 2jqcA11 TRP 14 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.40 2jqcA11 TRP 14 HZ3 -0.00 -0.02 -0.02 -0.04 7.13 7.05 2jqcA11 TRP 14 HH2 -0.00 -0.01 0.00 -0.04 7.19 7.14 2jqcA11 THR 15 H 0.02 0.35 -0.60 -0.55 8.28 7.50 2jqcA11 THR 15 HA -0.19 0.13 0.47 -0.75 4.39 4.04 2jqcA11 THR 15 HB 0.05 0.09 -0.33 -0.04 4.32 4.09 2jqcA11 THR 15 HG23 0.13 -0.01 -0.05 -0.04 1.22 1.25