============================================================================= 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 -3.689 -3.954 -2.819 -99.200 -91.000 TRP6 2 1.020 -5.143 -2.402 -1.702 -99.200 -91.000 TYR 4 0.840 4.159 -4.716 -13.354 -99.200 -91.000 HIS 5 0.900 1.928 -9.391 -10.364 -99.200 -91.000 HIS 7 0.900 3.840 -11.066 -16.448 -99.200 -91.000 PHE 12 1.000 3.320 -22.570 -23.769 -99.200 -91.000 TRP 13 1.040 8.467 -21.996 -24.881 -99.200 -91.000 TRP6 13 1.020 7.666 -22.936 -26.941 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqcA7 ASP 1 HA -0.56 -0.04 0.17 -0.75 4.63 3.45 2jqcA7 ASP 1 HB2 -0.07 -0.01 -0.04 -0.04 2.71 2.54 2jqcA7 ASP 1 HB3 -0.07 -0.02 -0.06 -0.04 2.70 2.51 2jqcA7 TRP 2 H -0.08 0.10 0.01 -0.55 7.97 7.46 2jqcA7 TRP 2 HA 0.03 0.14 0.50 -0.75 4.62 4.52 2jqcA7 TRP 2 HB2 0.03 -0.03 0.19 -0.04 3.23 3.37 2jqcA7 TRP 2 HB3 0.03 0.03 0.16 -0.04 3.23 3.40 2jqcA7 TRP 2 HD1 0.00 0.04 -0.02 -0.04 7.22 7.20 2jqcA7 TRP 2 HE1 -0.00 0.00 -0.02 -0.04 10.20 10.14 2jqcA7 TRP 2 HE3 0.01 -0.01 0.04 -0.04 7.59 7.60 2jqcA7 TRP 2 HZ2 0.00 0.00 -0.00 -0.04 7.44 7.40 2jqcA7 TRP 2 HZ3 0.01 -0.00 0.01 -0.04 7.13 7.11 2jqcA7 TRP 2 HH2 0.00 -0.00 0.00 -0.04 7.19 7.15 2jqcA7 GLU 3 H 0.09 0.56 -0.12 -0.55 8.60 8.58 2jqcA7 GLU 3 HA 0.14 0.05 0.52 -0.75 4.29 4.25 2jqcA7 GLU 3 HB2 0.10 -0.08 0.09 -0.04 2.09 2.16 2jqcA7 GLU 3 HB3 0.06 -0.00 0.00 -0.04 1.99 2.01 2jqcA7 GLU 3 HG2 0.05 0.19 0.03 -0.04 2.34 2.57 2jqcA7 GLU 3 HG3 0.08 0.02 -0.34 -0.04 2.34 2.06 2jqcA7 TYR 4 H 0.21 0.10 0.10 -0.55 8.29 8.15 2jqcA7 TYR 4 HA 0.09 0.04 0.53 -0.75 4.56 4.47 2jqcA7 TYR 4 HB2 0.02 -0.01 0.13 -0.04 3.06 3.16 2jqcA7 TYR 4 HB3 0.02 -0.03 0.18 -0.04 2.98 3.11 2jqcA7 TYR 4 HD2 -0.01 -0.04 -0.01 -0.04 7.15 7.05 2jqcA7 TYR 4 HE2 -0.08 -0.04 0.02 -0.04 6.85 6.71 2jqcA7 HIS 5 H -0.05 0.13 0.20 -0.55 8.41 8.14 2jqcA7 HIS 5 HA -0.09 0.10 0.44 -0.75 4.63 4.32 2jqcA7 HIS 5 HB2 -0.07 -0.02 0.04 -0.04 3.26 3.17 2jqcA7 HIS 5 HB3 -0.05 0.08 0.08 -0.04 3.20 3.27 2jqcA7 HIS 5 HD2 -0.07 0.10 -0.41 -0.04 6.97 6.54 2jqcA7 HIS 5 HE1 0.01 0.00 -0.01 -0.04 7.75 7.70 2jqcA7 ALA 6 H 0.03 0.13 0.06 -0.55 8.40 8.08 2jqcA7 ALA 6 HA -0.09 0.11 0.50 -0.75 4.34 4.10 2jqcA7 ALA 6 HB3 0.02 0.01 0.12 -0.04 1.41 1.51 2jqcA7 HIS 7 H -0.38 0.40 0.19 -0.55 8.41 8.07 2jqcA7 HIS 7 HA -0.13 0.03 0.42 -0.75 4.63 4.20 2jqcA7 HIS 7 HB2 -0.44 -0.01 0.10 -0.04 3.26 2.87 2jqcA7 HIS 7 HB3 -0.10 -0.03 0.13 -0.04 3.20 3.15 2jqcA7 HIS 7 HD2 0.03 -0.07 -0.19 -0.04 6.97 6.69 2jqcA7 HIS 7 HE1 0.03 -0.05 0.00 -0.04 7.75 7.69 2jqcA7 PRO 8 HA -0.06 0.07 0.33 -0.51 4.44 4.28 2jqcA7 PRO 8 HB2 -0.09 0.06 0.03 -0.04 2.28 2.25 2jqcA7 PRO 8 HB3 -0.07 0.04 0.12 -0.04 2.02 2.07 2jqcA7 PRO 8 HG2 -0.34 0.00 0.04 -0.04 2.03 1.70 2jqcA7 PRO 8 HG3 -0.12 0.03 0.07 -0.04 2.03 1.98 2jqcA7 PRO 8 HD2 -0.65 0.05 0.21 -0.04 3.68 3.25 2jqcA7 PRO 8 HD3 -0.08 0.18 0.23 -0.04 3.65 3.93 2jqcA7 LYS 9 H -0.01 0.11 0.10 -0.55 8.42 8.08 2jqcA7 LYS 9 HA 0.06 0.22 0.46 -0.75 4.32 4.31 2jqcA7 LYS 9 HB2 0.04 0.09 0.07 -0.04 1.87 2.03 2jqcA7 LYS 9 HB3 0.04 -0.04 -0.00 -0.04 1.79 1.75 2jqcA7 LYS 9 HG2 0.06 0.04 -0.03 -0.04 1.46 1.49 2jqcA7 LYS 9 HG3 0.08 -0.24 0.03 -0.04 1.46 1.29 2jqcA7 LYS 9 HD2 0.06 0.00 0.04 -0.04 1.69 1.75 2jqcA7 LYS 9 HD3 0.07 0.07 0.05 -0.04 1.68 1.83 2jqcA7 LYS 9 HE2 0.04 -0.01 0.00 -0.04 2.99 2.98 2jqcA7 LYS 9 HE3 0.04 0.02 0.00 -0.04 2.99 3.02 2jqcA7 ASN 11 H 0.13 0.18 0.12 -0.55 8.53 8.41 2jqcA7 ASN 11 HA 0.38 0.01 0.31 -0.75 4.76 4.71 2jqcA7 ASN 11 HB2 0.12 0.02 0.06 -0.04 2.88 3.03 2jqcA7 ASN 11 HB3 0.11 0.00 -0.15 -0.04 2.79 2.71 2jqcA7 ASN 11 HD21 0.08 0.00 0.06 -0.04 7.03 7.13 2jqcA7 ASN 11 HD22 0.05 0.03 -0.00 -0.04 7.74 7.78 2jqcA7 SER 12 H 0.12 0.37 0.62 -0.55 8.46 9.03 2jqcA7 SER 12 HA 0.10 0.04 0.42 -0.75 4.49 4.30 2jqcA7 SER 12 HB2 0.05 0.08 0.11 -0.04 3.95 4.14 2jqcA7 SER 12 HB3 0.04 0.01 0.16 -0.04 3.93 4.10 2jqcA7 PHE 13 H 0.22 0.09 -0.51 -0.55 8.34 7.58 2jqcA7 PHE 13 HA -0.16 0.11 0.57 -0.75 4.62 4.39 2jqcA7 PHE 13 HB2 -0.18 -0.01 0.01 -0.04 3.15 2.93 2jqcA7 PHE 13 HB3 -0.48 0.00 -0.04 -0.04 3.06 2.49 2jqcA7 PHE 13 HD2 -1.28 -0.00 -0.10 -0.04 7.28 5.86 2jqcA7 PHE 13 HE2 -0.61 -0.00 -0.02 -0.04 7.38 6.71 2jqcA7 PHE 13 HZ -0.28 -0.00 -0.01 -0.04 7.32 6.99 2jqcA7 TRP 14 H 0.29 0.46 -0.14 -0.55 7.97 8.03 2jqcA7 TRP 14 HA -0.04 0.15 0.50 -0.75 4.62 4.48 2jqcA7 TRP 14 HB2 0.07 0.11 0.07 -0.04 3.23 3.43 2jqcA7 TRP 14 HB3 0.05 -0.00 0.09 -0.04 3.23 3.33 2jqcA7 TRP 14 HD1 0.14 0.03 0.06 -0.04 7.22 7.41 2jqcA7 TRP 14 HE1 0.08 -0.02 -0.01 -0.04 10.20 10.21 2jqcA7 TRP 14 HE3 0.08 0.03 0.01 -0.04 7.59 7.67 2jqcA7 TRP 14 HZ2 0.04 -0.01 -0.02 -0.04 7.44 7.41 2jqcA7 TRP 14 HZ3 0.10 0.00 -0.01 -0.04 7.13 7.18 2jqcA7 TRP 14 HH2 0.10 -0.00 -0.01 -0.04 7.19 7.23 2jqcA7 THR 15 H 0.10 0.12 -0.30 -0.55 8.28 7.65 2jqcA7 THR 15 HA 0.08 0.13 0.38 -0.75 4.39 4.23 2jqcA7 THR 15 HB 0.03 0.01 0.05 -0.04 4.32 4.37 2jqcA7 THR 15 HG23 0.08 0.00 -0.05 -0.04 1.22 1.21