============================================================================= 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 -1.912 -5.176 -5.492 -99.200 -91.000 TRP6 2 1.020 -1.049 -7.187 -4.503 -99.200 -91.000 TYR 4 0.840 3.060 -4.704 -13.200 -99.200 -91.000 HIS 5 0.900 1.155 -8.525 -11.560 -99.200 -91.000 HIS 7 0.900 4.058 -10.819 -16.651 -99.200 -91.000 PHE 12 1.000 3.315 -22.554 -23.258 -99.200 -91.000 TRP 13 1.040 8.682 -21.986 -24.766 -99.200 -91.000 TRP6 13 1.020 7.235 -22.988 -26.399 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqcA15 ASP 1 HA 0.10 -0.05 0.16 -0.75 4.63 4.09 2jqcA15 ASP 1 HB2 0.04 -0.02 -0.07 -0.04 2.71 2.62 2jqcA15 ASP 1 HB3 0.08 0.00 -0.10 -0.04 2.70 2.64 2jqcA15 TRP 2 H 0.26 0.10 0.02 -0.55 7.97 7.80 2jqcA15 TRP 2 HA 0.00 0.09 0.61 -0.75 4.62 4.57 2jqcA15 TRP 2 HB2 -0.00 -0.02 0.11 -0.04 3.23 3.27 2jqcA15 TRP 2 HB3 -0.00 -0.04 0.20 -0.04 3.23 3.35 2jqcA15 TRP 2 HD1 -0.03 -0.05 -0.00 -0.04 7.22 7.10 2jqcA15 TRP 2 HE1 -0.09 -0.06 -0.01 -0.04 10.20 10.00 2jqcA15 TRP 2 HE3 -0.00 0.00 -0.01 -0.04 7.59 7.55 2jqcA15 TRP 2 HZ2 0.00 -0.04 0.00 -0.04 7.44 7.36 2jqcA15 TRP 2 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.07 2jqcA15 TRP 2 HH2 0.01 -0.02 -0.00 -0.04 7.19 7.13 2jqcA15 GLU 3 H -0.17 0.36 0.15 -0.55 8.60 8.38 2jqcA15 GLU 3 HA -0.07 0.06 0.55 -0.75 4.29 4.08 2jqcA15 GLU 3 HB2 -0.06 -0.09 0.13 -0.04 2.09 2.02 2jqcA15 GLU 3 HB3 -0.06 0.04 0.06 -0.04 1.99 1.99 2jqcA15 GLU 3 HG2 -0.19 0.06 0.07 -0.04 2.34 2.24 2jqcA15 GLU 3 HG3 -0.23 0.08 -0.23 -0.04 2.34 1.92 2jqcA15 TYR 4 H 0.01 0.08 0.11 -0.55 8.29 7.94 2jqcA15 TYR 4 HA -0.24 0.02 0.43 -0.75 4.56 4.01 2jqcA15 TYR 4 HB2 -0.08 -0.01 0.13 -0.04 3.06 3.05 2jqcA15 TYR 4 HB3 -0.07 -0.01 0.13 -0.04 2.98 2.99 2jqcA15 TYR 4 HD2 -0.05 -0.03 -0.02 -0.04 7.15 7.01 2jqcA15 TYR 4 HE2 0.04 -0.04 0.03 -0.04 6.85 6.84 2jqcA15 HIS 5 H -0.72 0.08 0.18 -0.55 8.41 7.40 2jqcA15 HIS 5 HA -0.44 0.08 0.36 -0.75 4.63 3.87 2jqcA15 HIS 5 HB2 -0.21 0.01 -0.04 -0.04 3.26 2.99 2jqcA15 HIS 5 HB3 -0.30 0.06 0.09 -0.04 3.20 3.00 2jqcA15 HIS 5 HD2 0.04 0.02 -0.02 -0.04 6.97 6.97 2jqcA15 HIS 5 HE1 -0.10 0.00 0.01 -0.04 7.75 7.62 2jqcA15 ALA 6 H -0.13 0.13 0.07 -0.55 8.40 7.93 2jqcA15 ALA 6 HA -0.02 0.11 0.57 -0.75 4.34 4.25 2jqcA15 ALA 6 HB3 -0.05 0.01 0.12 -0.04 1.41 1.45 2jqcA15 HIS 7 H -0.04 0.38 0.13 -0.55 8.41 8.34 2jqcA15 HIS 7 HA -0.43 0.02 0.37 -0.75 4.63 3.83 2jqcA15 HIS 7 HB2 -0.17 -0.01 0.09 -0.04 3.26 3.13 2jqcA15 HIS 7 HB3 0.06 -0.03 0.12 -0.04 3.20 3.31 2jqcA15 HIS 7 HD2 0.03 -0.08 -0.18 -0.04 6.97 6.69 2jqcA15 HIS 7 HE1 0.01 -0.05 -0.00 -0.04 7.75 7.66 2jqcA15 PRO 8 HA -0.14 0.08 0.35 -0.51 4.44 4.22 2jqcA15 PRO 8 HB2 -0.16 0.05 0.03 -0.04 2.28 2.16 2jqcA15 PRO 8 HB3 -0.16 0.04 0.12 -0.04 2.02 1.99 2jqcA15 PRO 8 HG2 -0.41 -0.00 0.04 -0.04 2.03 1.62 2jqcA15 PRO 8 HG3 -0.22 0.04 0.07 -0.04 2.03 1.87 2jqcA15 PRO 8 HD2 -0.74 0.05 0.21 -0.04 3.68 3.16 2jqcA15 PRO 8 HD3 -0.33 0.17 0.22 -0.04 3.65 3.67 2jqcA15 LYS 9 H -0.07 0.12 0.11 -0.55 8.42 8.03 2jqcA15 LYS 9 HA 0.01 0.22 0.44 -0.75 4.32 4.23 2jqcA15 LYS 9 HB2 0.01 0.09 0.08 -0.04 1.87 2.00 2jqcA15 LYS 9 HB3 0.01 -0.04 0.03 -0.04 1.79 1.75 2jqcA15 LYS 9 HG2 0.04 0.04 -0.04 -0.04 1.46 1.46 2jqcA15 LYS 9 HG3 0.05 -0.24 -0.02 -0.04 1.46 1.21 2jqcA15 LYS 9 HD2 0.05 0.01 0.02 -0.04 1.69 1.73 2jqcA15 LYS 9 HD3 0.06 0.06 0.05 -0.04 1.68 1.81 2jqcA15 LYS 9 HE2 0.03 0.02 -0.01 -0.04 2.99 3.00 2jqcA15 LYS 9 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 2jqcA15 ASN 11 H 0.08 0.18 0.12 -0.55 8.53 8.37 2jqcA15 ASN 11 HA 0.31 0.01 0.30 -0.75 4.76 4.63 2jqcA15 ASN 11 HB2 0.14 0.02 0.08 -0.04 2.88 3.07 2jqcA15 ASN 11 HB3 0.10 -0.01 -0.11 -0.04 2.79 2.73 2jqcA15 ASN 11 HD21 0.24 0.00 0.06 -0.04 7.03 7.28 2jqcA15 ASN 11 HD22 0.15 0.03 0.00 -0.04 7.74 7.89 2jqcA15 SER 12 H 0.05 0.34 0.33 -0.55 8.46 8.64 2jqcA15 SER 12 HA 0.06 0.07 0.36 -0.75 4.49 4.23 2jqcA15 SER 12 HB2 -0.00 0.09 0.12 -0.04 3.95 4.12 2jqcA15 SER 12 HB3 0.01 0.00 0.15 -0.04 3.93 4.05 2jqcA15 PHE 13 H 0.04 0.11 -0.45 -0.55 8.34 7.48 2jqcA15 PHE 13 HA -0.23 0.08 0.49 -0.75 4.62 4.21 2jqcA15 PHE 13 HB2 -0.33 -0.00 0.02 -0.04 3.15 2.79 2jqcA15 PHE 13 HB3 -0.80 0.01 -0.04 -0.04 3.06 2.19 2jqcA15 PHE 13 HD2 -1.41 0.00 -0.08 -0.04 7.28 5.74 2jqcA15 PHE 13 HE2 -0.56 -0.00 -0.02 -0.04 7.38 6.76 2jqcA15 PHE 13 HZ -0.23 -0.00 -0.01 -0.04 7.32 7.04 2jqcA15 TRP 14 H 0.06 0.45 -0.23 -0.55 7.97 7.70 2jqcA15 TRP 14 HA -0.09 0.14 0.55 -0.75 4.62 4.47 2jqcA15 TRP 14 HB2 0.04 0.10 0.06 -0.04 3.23 3.38 2jqcA15 TRP 14 HB3 0.02 -0.01 0.12 -0.04 3.23 3.32 2jqcA15 TRP 14 HD1 0.10 0.06 0.09 -0.04 7.22 7.43 2jqcA15 TRP 14 HE1 0.10 -0.02 -0.00 -0.04 10.20 10.23 2jqcA15 TRP 14 HE3 0.03 0.04 -0.00 -0.04 7.59 7.62 2jqcA15 TRP 14 HZ2 0.09 -0.01 -0.02 -0.04 7.44 7.45 2jqcA15 TRP 14 HZ3 0.12 0.00 -0.02 -0.04 7.13 7.20 2jqcA15 TRP 14 HH2 0.16 -0.01 -0.02 -0.04 7.19 7.28 2jqcA15 THR 15 H 0.03 0.27 -0.46 -0.55 8.28 7.58 2jqcA15 THR 15 HA 0.06 0.09 0.37 -0.75 4.39 4.16 2jqcA15 THR 15 HB -0.00 0.15 0.10 -0.04 4.32 4.53 2jqcA15 THR 15 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22