============================================================================= 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 -3.220 -1.715 -2.100 -99.200 -91.000 TRP6 2 1.020 -3.566 -4.039 -1.600 -99.200 -91.000 TYR 4 0.840 2.750 -5.033 -13.467 -99.200 -91.000 HIS 5 0.900 1.506 -9.433 -11.190 -99.200 -91.000 HIS 7 0.900 4.058 -10.820 -16.679 -99.200 -91.000 PHE 12 1.000 3.245 -22.295 -23.569 -99.200 -91.000 TRP 13 1.040 10.007 -24.320 -25.869 -99.200 -91.000 TRP6 13 1.020 8.612 -23.279 -27.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqcA8 ASP 1 HA -0.17 -0.11 0.21 -0.75 4.63 3.81 2jqcA8 ASP 1 HB2 -0.16 0.00 0.05 -0.04 2.71 2.57 2jqcA8 ASP 1 HB3 -0.30 0.02 0.07 -0.04 2.70 2.45 2jqcA8 TRP 2 H 0.06 0.08 0.00 -0.55 7.97 7.57 2jqcA8 TRP 2 HA 0.01 0.20 0.75 -0.75 4.62 4.82 2jqcA8 TRP 2 HB2 0.02 -0.04 0.06 -0.04 3.23 3.22 2jqcA8 TRP 2 HB3 0.01 -0.00 0.15 -0.04 3.23 3.34 2jqcA8 TRP 2 HD1 0.01 -0.05 -0.10 -0.04 7.22 7.04 2jqcA8 TRP 2 HE1 0.00 -0.03 -0.06 -0.04 10.20 10.07 2jqcA8 TRP 2 HE3 -0.00 -0.02 0.06 -0.04 7.59 7.59 2jqcA8 TRP 2 HZ2 0.00 -0.04 -0.01 -0.04 7.44 7.35 2jqcA8 TRP 2 HZ3 -0.01 -0.05 0.02 -0.04 7.13 7.05 2jqcA8 TRP 2 HH2 -0.00 -0.04 0.00 -0.04 7.19 7.11 2jqcA8 GLU 3 H 0.07 0.08 -0.06 -0.55 8.60 8.15 2jqcA8 GLU 3 HA 0.14 0.07 0.57 -0.75 4.29 4.33 2jqcA8 GLU 3 HB2 0.11 -0.03 0.13 -0.04 2.09 2.25 2jqcA8 GLU 3 HB3 0.07 -0.02 0.10 -0.04 1.99 2.09 2jqcA8 GLU 3 HG2 0.02 -0.04 -0.06 -0.04 2.34 2.22 2jqcA8 GLU 3 HG3 0.07 0.12 -0.30 -0.04 2.34 2.19 2jqcA8 TYR 4 H 0.23 0.07 0.13 -0.55 8.29 8.16 2jqcA8 TYR 4 HA 0.14 0.04 0.43 -0.75 4.56 4.41 2jqcA8 TYR 4 HB2 0.07 -0.02 0.14 -0.04 3.06 3.22 2jqcA8 TYR 4 HB3 0.07 -0.01 0.14 -0.04 2.98 3.13 2jqcA8 TYR 4 HD2 0.08 -0.02 -0.00 -0.04 7.15 7.17 2jqcA8 TYR 4 HE2 0.06 -0.03 0.04 -0.04 6.85 6.87 2jqcA8 HIS 5 H -0.18 0.08 0.16 -0.55 8.41 7.93 2jqcA8 HIS 5 HA -0.09 0.10 0.34 -0.75 4.63 4.22 2jqcA8 HIS 5 HB2 -0.10 -0.01 0.03 -0.04 3.26 3.14 2jqcA8 HIS 5 HB3 -0.12 0.06 0.09 -0.04 3.20 3.19 2jqcA8 HIS 5 HD2 -1.32 -0.07 0.04 -0.04 6.97 5.58 2jqcA8 HIS 5 HE1 0.00 0.01 -0.03 -0.04 7.75 7.68 2jqcA8 ALA 6 H -0.05 0.13 0.06 -0.55 8.40 7.99 2jqcA8 ALA 6 HA -0.07 0.12 0.58 -0.75 4.34 4.21 2jqcA8 ALA 6 HB3 -0.04 0.00 0.12 -0.04 1.41 1.45 2jqcA8 HIS 7 H -0.29 0.41 0.09 -0.55 8.41 8.06 2jqcA8 HIS 7 HA -0.57 0.03 0.40 -0.75 4.63 3.74 2jqcA8 HIS 7 HB2 -0.26 -0.02 0.08 -0.04 3.26 3.02 2jqcA8 HIS 7 HB3 0.01 -0.03 0.12 -0.04 3.20 3.26 2jqcA8 HIS 7 HD2 0.03 -0.08 -0.18 -0.04 6.97 6.68 2jqcA8 HIS 7 HE1 0.06 -0.05 0.00 -0.04 7.75 7.72 2jqcA8 PRO 8 HA -0.12 0.08 0.35 -0.51 4.44 4.24 2jqcA8 PRO 8 HB2 -0.11 0.05 0.02 -0.04 2.28 2.21 2jqcA8 PRO 8 HB3 -0.10 0.04 0.12 -0.04 2.02 2.04 2jqcA8 PRO 8 HG2 -0.33 -0.00 0.04 -0.04 2.03 1.69 2jqcA8 PRO 8 HG3 -0.12 0.04 0.07 -0.04 2.03 1.97 2jqcA8 PRO 8 HD2 -0.61 0.05 0.21 -0.04 3.68 3.29 2jqcA8 PRO 8 HD3 -0.21 0.18 0.22 -0.04 3.65 3.80 2jqcA8 LYS 9 H -0.05 0.12 0.11 -0.55 8.42 8.05 2jqcA8 LYS 9 HA 0.02 0.22 0.45 -0.75 4.32 4.25 2jqcA8 LYS 9 HB2 0.01 0.09 0.08 -0.04 1.87 2.00 2jqcA8 LYS 9 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 2jqcA8 LYS 9 HG2 0.02 0.04 -0.04 -0.04 1.46 1.44 2jqcA8 LYS 9 HG3 0.03 -0.24 -0.03 -0.04 1.46 1.18 2jqcA8 LYS 9 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 2jqcA8 LYS 9 HD3 0.04 0.06 0.05 -0.04 1.68 1.79 2jqcA8 LYS 9 HE2 0.02 0.02 -0.01 -0.04 2.99 2.99 2jqcA8 LYS 9 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 2jqcA8 ASN 11 H 0.06 0.18 0.12 -0.55 8.53 8.34 2jqcA8 ASN 11 HA 0.12 0.01 0.31 -0.75 4.76 4.45 2jqcA8 ASN 11 HB2 0.03 0.02 0.07 -0.04 2.88 2.96 2jqcA8 ASN 11 HB3 0.05 -0.01 -0.12 -0.04 2.79 2.66 2jqcA8 ASN 11 HD21 0.05 -0.00 -0.20 -0.04 7.03 6.83 2jqcA8 ASN 11 HD22 0.04 0.03 -0.11 -0.04 7.74 7.67 2jqcA8 SER 12 H 0.09 0.34 0.41 -0.55 8.46 8.75 2jqcA8 SER 12 HA 0.10 0.07 0.36 -0.75 4.49 4.26 2jqcA8 SER 12 HB2 0.07 0.08 0.12 -0.04 3.95 4.18 2jqcA8 SER 12 HB3 0.05 0.01 0.15 -0.04 3.93 4.10 2jqcA8 PHE 13 H 0.30 0.11 -0.43 -0.55 8.34 7.76 2jqcA8 PHE 13 HA 0.04 0.09 0.50 -0.75 4.62 4.49 2jqcA8 PHE 13 HB2 0.08 -0.00 0.01 -0.04 3.15 3.20 2jqcA8 PHE 13 HB3 0.18 0.01 -0.05 -0.04 3.06 3.16 2jqcA8 PHE 13 HD2 0.14 -0.00 -0.09 -0.04 7.28 7.29 2jqcA8 PHE 13 HE2 -0.04 0.00 -0.02 -0.04 7.38 7.27 2jqcA8 PHE 13 HZ -0.04 -0.00 -0.01 -0.04 7.32 7.22 2jqcA8 TRP 14 H 0.38 0.46 -0.23 -0.55 7.97 8.03 2jqcA8 TRP 14 HA -0.08 0.13 0.50 -0.75 4.62 4.41 2jqcA8 TRP 14 HB2 0.11 -0.03 0.09 -0.04 3.23 3.35 2jqcA8 TRP 14 HB3 0.03 0.03 0.00 -0.04 3.23 3.25 2jqcA8 TRP 14 HD1 0.01 0.02 0.05 -0.04 7.22 7.25 2jqcA8 TRP 14 HE1 0.02 -0.01 0.02 -0.04 10.20 10.19 2jqcA8 TRP 14 HE3 0.27 -0.04 -0.06 -0.04 7.59 7.71 2jqcA8 TRP 14 HZ2 0.04 -0.01 0.01 -0.04 7.44 7.43 2jqcA8 TRP 14 HZ3 0.15 -0.01 -0.02 -0.04 7.13 7.20 2jqcA8 TRP 14 HH2 0.07 -0.01 -0.01 -0.04 7.19 7.20 2jqcA8 THR 15 H 0.09 0.24 -0.47 -0.55 8.28 7.58 2jqcA8 THR 15 HA 0.07 0.09 0.32 -0.75 4.39 4.11 2jqcA8 THR 15 HB 0.02 0.15 0.10 -0.04 4.32 4.55 2jqcA8 THR 15 HG23 0.02 -0.01 0.03 -0.04 1.22 1.22