============================================================================= 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 -2.684 -3.696 -4.805 -99.200 -91.000 TRP6 2 1.020 -2.479 -5.904 -3.883 -99.200 -91.000 TYR 4 0.840 2.684 -4.881 -13.016 -99.200 -91.000 HIS 5 0.900 0.911 -8.624 -11.200 -99.200 -91.000 HIS 7 0.900 3.609 -10.744 -16.523 -99.200 -91.000 PHE 12 1.000 2.703 -22.170 -23.326 -99.200 -91.000 TRP 13 1.040 9.698 -24.378 -25.875 -99.200 -91.000 TRP6 13 1.020 12.069 -24.737 -26.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqcA10 ASP 1 HA 0.11 -0.04 0.17 -0.75 4.63 4.12 2jqcA10 ASP 1 HB2 0.05 -0.01 -0.05 -0.04 2.71 2.66 2jqcA10 ASP 1 HB3 0.09 -0.02 -0.08 -0.04 2.70 2.65 2jqcA10 TRP 2 H 0.27 0.10 0.01 -0.55 7.97 7.80 2jqcA10 TRP 2 HA 0.01 0.13 0.57 -0.75 4.62 4.57 2jqcA10 TRP 2 HB2 0.00 -0.02 0.10 -0.04 3.23 3.27 2jqcA10 TRP 2 HB3 0.00 -0.03 0.20 -0.04 3.23 3.36 2jqcA10 TRP 2 HD1 -0.01 -0.03 0.05 -0.04 7.22 7.19 2jqcA10 TRP 2 HE1 -0.03 -0.04 -0.00 -0.04 10.20 10.09 2jqcA10 TRP 2 HE3 0.00 0.01 -0.02 -0.04 7.59 7.54 2jqcA10 TRP 2 HZ2 -0.02 -0.03 -0.00 -0.04 7.44 7.35 2jqcA10 TRP 2 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.07 2jqcA10 TRP 2 HH2 -0.00 -0.02 -0.00 -0.04 7.19 7.12 2jqcA10 GLU 3 H -0.07 0.52 -0.01 -0.55 8.60 8.49 2jqcA10 GLU 3 HA -0.03 0.05 0.53 -0.75 4.29 4.09 2jqcA10 GLU 3 HB2 -0.02 -0.09 0.11 -0.04 2.09 2.06 2jqcA10 GLU 3 HB3 -0.01 0.01 0.01 -0.04 1.99 1.96 2jqcA10 GLU 3 HG2 -0.08 0.14 0.06 -0.04 2.34 2.42 2jqcA10 GLU 3 HG3 -0.11 0.07 -0.24 -0.04 2.34 2.01 2jqcA10 TYR 4 H 0.04 0.08 0.11 -0.55 8.29 7.98 2jqcA10 TYR 4 HA -0.26 0.03 0.48 -0.75 4.56 4.05 2jqcA10 TYR 4 HB2 -0.08 -0.02 0.13 -0.04 3.06 3.05 2jqcA10 TYR 4 HB3 -0.05 -0.01 0.13 -0.04 2.98 3.01 2jqcA10 TYR 4 HD2 -0.06 -0.03 -0.01 -0.04 7.15 7.01 2jqcA10 TYR 4 HE2 0.01 -0.04 0.04 -0.04 6.85 6.82 2jqcA10 HIS 5 H -0.75 0.08 0.17 -0.55 8.41 7.36 2jqcA10 HIS 5 HA -0.33 0.08 0.36 -0.75 4.63 3.99 2jqcA10 HIS 5 HB2 -0.27 0.01 -0.03 -0.04 3.26 2.94 2jqcA10 HIS 5 HB3 -0.42 0.06 0.09 -0.04 3.20 2.89 2jqcA10 HIS 5 HD2 -0.14 0.02 -0.02 -0.04 6.97 6.78 2jqcA10 HIS 5 HE1 -0.15 0.00 0.00 -0.04 7.75 7.56 2jqcA10 ALA 6 H -0.11 0.13 0.07 -0.55 8.40 7.95 2jqcA10 ALA 6 HA -0.01 0.11 0.54 -0.75 4.34 4.23 2jqcA10 ALA 6 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 2jqcA10 HIS 7 H -0.02 0.40 0.17 -0.55 8.41 8.41 2jqcA10 HIS 7 HA -0.42 0.02 0.38 -0.75 4.63 3.86 2jqcA10 HIS 7 HB2 -0.13 -0.01 0.09 -0.04 3.26 3.16 2jqcA10 HIS 7 HB3 0.09 -0.03 0.13 -0.04 3.20 3.34 2jqcA10 HIS 7 HD2 0.02 -0.07 -0.19 -0.04 6.97 6.69 2jqcA10 HIS 7 HE1 0.02 -0.05 0.00 -0.04 7.75 7.67 2jqcA10 PRO 8 HA -0.13 0.08 0.34 -0.51 4.44 4.21 2jqcA10 PRO 8 HB2 -0.14 0.06 0.03 -0.04 2.28 2.18 2jqcA10 PRO 8 HB3 -0.15 0.04 0.12 -0.04 2.02 1.99 2jqcA10 PRO 8 HG2 -0.41 0.00 0.04 -0.04 2.03 1.62 2jqcA10 PRO 8 HG3 -0.22 0.03 0.07 -0.04 2.03 1.87 2jqcA10 PRO 8 HD2 -0.83 0.05 0.21 -0.04 3.68 3.07 2jqcA10 PRO 8 HD3 -0.35 0.17 0.22 -0.04 3.65 3.65 2jqcA10 LYS 9 H -0.05 0.12 0.11 -0.55 8.42 8.04 2jqcA10 LYS 9 HA 0.02 0.22 0.46 -0.75 4.32 4.26 2jqcA10 LYS 9 HB2 0.01 0.09 0.08 -0.04 1.87 2.00 2jqcA10 LYS 9 HB3 0.01 -0.04 0.02 -0.04 1.79 1.74 2jqcA10 LYS 9 HG2 0.03 0.03 -0.03 -0.04 1.46 1.45 2jqcA10 LYS 9 HG3 0.03 -0.24 -0.00 -0.04 1.46 1.21 2jqcA10 LYS 9 HD2 0.03 0.00 0.03 -0.04 1.69 1.71 2jqcA10 LYS 9 HD3 0.04 0.07 0.05 -0.04 1.68 1.79 2jqcA10 LYS 9 HE2 0.02 -0.01 -0.00 -0.04 2.99 2.96 2jqcA10 LYS 9 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 2jqcA10 ASN 11 H 0.05 0.18 0.12 -0.55 8.53 8.33 2jqcA10 ASN 11 HA 0.10 0.01 0.30 -0.75 4.76 4.42 2jqcA10 ASN 11 HB2 0.04 0.02 0.08 -0.04 2.88 2.98 2jqcA10 ASN 11 HB3 0.07 -0.02 -0.10 -0.04 2.79 2.70 2jqcA10 ASN 11 HD21 0.01 0.00 0.05 -0.04 7.03 7.05 2jqcA10 ASN 11 HD22 0.09 0.03 -0.00 -0.04 7.74 7.82 2jqcA10 SER 12 H 0.09 0.32 0.24 -0.55 8.46 8.57 2jqcA10 SER 12 HA 0.10 0.06 0.34 -0.75 4.49 4.24 2jqcA10 SER 12 HB2 0.06 0.09 0.11 -0.04 3.95 4.17 2jqcA10 SER 12 HB3 0.04 0.01 0.14 -0.04 3.93 4.08 2jqcA10 PHE 13 H 0.27 0.12 -0.40 -0.55 8.34 7.77 2jqcA10 PHE 13 HA 0.05 0.09 0.49 -0.75 4.62 4.50 2jqcA10 PHE 13 HB2 0.05 -0.00 0.02 -0.04 3.15 3.18 2jqcA10 PHE 13 HB3 0.10 0.01 -0.05 -0.04 3.06 3.07 2jqcA10 PHE 13 HD2 0.09 -0.00 -0.09 -0.04 7.28 7.24 2jqcA10 PHE 13 HE2 0.06 -0.00 -0.02 -0.04 7.38 7.38 2jqcA10 PHE 13 HZ 0.05 -0.00 -0.01 -0.04 7.32 7.31 2jqcA10 TRP 14 H 0.34 0.45 -0.25 -0.55 7.97 7.96 2jqcA10 TRP 14 HA -0.09 0.14 0.54 -0.75 4.62 4.46 2jqcA10 TRP 14 HB2 0.11 -0.07 0.04 -0.04 3.23 3.27 2jqcA10 TRP 14 HB3 0.04 0.09 0.05 -0.04 3.23 3.37 2jqcA10 TRP 14 HD1 0.05 0.00 0.01 -0.04 7.22 7.24 2jqcA10 TRP 14 HE1 0.02 -0.01 0.02 -0.04 10.20 10.19 2jqcA10 TRP 14 HE3 0.01 0.01 -0.07 -0.04 7.59 7.51 2jqcA10 TRP 14 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.41 2jqcA10 TRP 14 HZ3 0.01 -0.01 -0.02 -0.04 7.13 7.06 2jqcA10 TRP 14 HH2 0.01 -0.01 0.00 -0.04 7.19 7.14 2jqcA10 THR 15 H 0.06 0.22 -0.42 -0.55 8.28 7.59 2jqcA10 THR 15 HA -0.12 0.09 0.33 -0.75 4.39 3.94 2jqcA10 THR 15 HB -0.02 0.15 0.10 -0.04 4.32 4.50 2jqcA10 THR 15 HG23 -0.04 -0.01 0.03 -0.04 1.22 1.17