============================================================================= 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 -2.345 -2.973 -1.385 -99.200 -91.000 TRP6 2 1.020 -1.539 -5.136 -0.720 -99.200 -91.000 TYR 4 0.840 2.265 -5.321 -13.533 -99.200 -91.000 HIS 5 0.900 1.053 -9.336 -11.674 -99.200 -91.000 HIS 7 0.900 3.881 -10.985 -16.840 -99.200 -91.000 PHE 12 1.000 3.857 -22.036 -24.509 -99.200 -91.000 TRP 13 1.040 9.070 -22.378 -25.436 -99.200 -91.000 TRP6 13 1.020 9.554 -20.033 -25.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqcA14 ASP 1 HA -0.30 -0.04 0.17 -0.75 4.63 3.70 2jqcA14 ASP 1 HB2 -0.04 -0.01 -0.05 -0.04 2.71 2.56 2jqcA14 ASP 1 HB3 -0.01 -0.02 -0.06 -0.04 2.70 2.57 2jqcA14 TRP 2 H 0.01 0.10 0.02 -0.55 7.97 7.54 2jqcA14 TRP 2 HA 0.02 0.13 0.52 -0.75 4.62 4.53 2jqcA14 TRP 2 HB2 0.02 -0.03 0.20 -0.04 3.23 3.37 2jqcA14 TRP 2 HB3 0.01 0.03 0.14 -0.04 3.23 3.37 2jqcA14 TRP 2 HD1 0.01 -0.01 0.04 -0.04 7.22 7.22 2jqcA14 TRP 2 HE1 0.00 -0.01 0.00 -0.04 10.20 10.16 2jqcA14 TRP 2 HE3 0.00 0.06 -0.01 -0.04 7.59 7.60 2jqcA14 TRP 2 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.37 2jqcA14 TRP 2 HZ3 -0.00 -0.01 -0.02 -0.04 7.13 7.06 2jqcA14 TRP 2 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.12 2jqcA14 GLU 3 H 0.09 0.53 0.03 -0.55 8.60 8.71 2jqcA14 GLU 3 HA 0.14 0.04 0.52 -0.75 4.29 4.24 2jqcA14 GLU 3 HB2 0.11 -0.12 0.14 -0.04 2.09 2.18 2jqcA14 GLU 3 HB3 0.06 0.01 0.03 -0.04 1.99 2.05 2jqcA14 GLU 3 HG2 0.04 0.14 0.08 -0.04 2.34 2.56 2jqcA14 GLU 3 HG3 0.09 0.11 -0.19 -0.04 2.34 2.31 2jqcA14 TYR 4 H 0.23 0.07 0.12 -0.55 8.29 8.15 2jqcA14 TYR 4 HA 0.14 0.01 0.41 -0.75 4.56 4.36 2jqcA14 TYR 4 HB2 0.07 -0.02 0.13 -0.04 3.06 3.20 2jqcA14 TYR 4 HB3 0.06 -0.01 0.13 -0.04 2.98 3.12 2jqcA14 TYR 4 HD2 0.07 -0.02 0.01 -0.04 7.15 7.17 2jqcA14 TYR 4 HE2 0.05 -0.03 0.03 -0.04 6.85 6.86 2jqcA14 HIS 5 H -0.14 0.06 0.16 -0.55 8.41 7.94 2jqcA14 HIS 5 HA -0.09 0.10 0.33 -0.75 4.63 4.22 2jqcA14 HIS 5 HB2 -0.11 -0.00 0.03 -0.04 3.26 3.14 2jqcA14 HIS 5 HB3 -0.14 0.04 0.10 -0.04 3.20 3.15 2jqcA14 HIS 5 HD2 -0.09 0.04 -0.16 -0.04 6.97 6.72 2jqcA14 HIS 5 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 2jqcA14 ALA 6 H -0.05 0.13 0.07 -0.55 8.40 8.00 2jqcA14 ALA 6 HA -0.11 0.12 0.56 -0.75 4.34 4.15 2jqcA14 ALA 6 HB3 -0.03 0.00 0.12 -0.04 1.41 1.46 2jqcA14 HIS 7 H -0.40 0.41 0.12 -0.55 8.41 8.00 2jqcA14 HIS 7 HA -0.49 0.03 0.41 -0.75 4.63 3.82 2jqcA14 HIS 7 HB2 -0.40 -0.02 0.08 -0.04 3.26 2.88 2jqcA14 HIS 7 HB3 -0.07 -0.02 0.12 -0.04 3.20 3.19 2jqcA14 HIS 7 HD2 0.00 -0.07 -0.20 -0.04 6.97 6.65 2jqcA14 HIS 7 HE1 0.03 -0.05 0.00 -0.04 7.75 7.68 2jqcA14 PRO 8 HA -0.12 0.08 0.34 -0.51 4.44 4.23 2jqcA14 PRO 8 HB2 -0.14 0.06 0.03 -0.04 2.28 2.19 2jqcA14 PRO 8 HB3 -0.11 0.04 0.12 -0.04 2.02 2.03 2jqcA14 PRO 8 HG2 -0.38 0.00 0.04 -0.04 2.03 1.66 2jqcA14 PRO 8 HG3 -0.15 0.03 0.07 -0.04 2.03 1.94 2jqcA14 PRO 8 HD2 -0.67 0.05 0.21 -0.04 3.68 3.23 2jqcA14 PRO 8 HD3 -0.19 0.17 0.23 -0.04 3.65 3.82 2jqcA14 LYS 9 H -0.05 0.12 0.10 -0.55 8.42 8.04 2jqcA14 LYS 9 HA 0.02 0.22 0.44 -0.75 4.32 4.25 2jqcA14 LYS 9 HB2 0.02 0.09 0.07 -0.04 1.87 2.01 2jqcA14 LYS 9 HB3 0.02 -0.04 0.01 -0.04 1.79 1.74 2jqcA14 LYS 9 HG2 0.06 0.04 -0.03 -0.04 1.46 1.48 2jqcA14 LYS 9 HG3 0.07 -0.22 0.02 -0.04 1.46 1.30 2jqcA14 LYS 9 HD2 0.07 0.06 0.05 -0.04 1.69 1.82 2jqcA14 LYS 9 HD3 0.05 0.04 0.01 -0.04 1.68 1.73 2jqcA14 LYS 9 HE2 0.10 -0.03 0.04 -0.04 2.99 3.05 2jqcA14 LYS 9 HE3 0.07 0.04 0.01 -0.04 2.99 3.07 2jqcA14 ASN 11 H 0.08 0.17 0.11 -0.55 8.53 8.35 2jqcA14 ASN 11 HA 0.42 0.01 0.29 -0.75 4.76 4.72 2jqcA14 ASN 11 HB2 0.21 0.01 0.05 -0.04 2.88 3.12 2jqcA14 ASN 11 HB3 0.13 -0.01 -0.15 -0.04 2.79 2.71 2jqcA14 ASN 11 HD21 0.12 -0.00 -0.21 -0.04 7.03 6.89 2jqcA14 ASN 11 HD22 0.14 0.04 -0.12 -0.04 7.74 7.76 2jqcA14 SER 12 H 0.02 0.35 0.53 -0.55 8.46 8.81 2jqcA14 SER 12 HA 0.05 0.08 0.36 -0.75 4.49 4.23 2jqcA14 SER 12 HB2 -0.01 0.07 0.11 -0.04 3.95 4.07 2jqcA14 SER 12 HB3 0.00 0.01 0.15 -0.04 3.93 4.05 2jqcA14 PHE 13 H -0.11 0.11 -0.46 -0.55 8.34 7.33 2jqcA14 PHE 13 HA -0.24 0.08 0.48 -0.75 4.62 4.19 2jqcA14 PHE 13 HB2 -0.47 -0.00 0.01 -0.04 3.15 2.65 2jqcA14 PHE 13 HB3 -1.20 0.01 -0.05 -0.04 3.06 1.78 2jqcA14 PHE 13 HD2 -0.85 0.00 -0.05 -0.04 7.28 6.33 2jqcA14 PHE 13 HE2 -0.07 -0.00 -0.01 -0.04 7.38 7.25 2jqcA14 PHE 13 HZ -0.06 -0.00 -0.00 -0.04 7.32 7.21 2jqcA14 TRP 14 H 0.03 0.44 -0.32 -0.55 7.97 7.58 2jqcA14 TRP 14 HA -0.14 0.15 0.68 -0.75 4.62 4.55 2jqcA14 TRP 14 HB2 0.03 0.11 0.08 -0.04 3.23 3.41 2jqcA14 TRP 14 HB3 -0.00 -0.01 0.16 -0.04 3.23 3.33 2jqcA14 TRP 14 HD1 -0.02 0.04 -0.04 -0.04 7.22 7.16 2jqcA14 TRP 14 HE1 0.22 0.00 -0.05 -0.04 10.20 10.34 2jqcA14 TRP 14 HE3 0.08 0.11 0.09 -0.04 7.59 7.83 2jqcA14 TRP 14 HZ2 0.11 0.01 -0.02 -0.04 7.44 7.50 2jqcA14 TRP 14 HZ3 0.06 -0.04 0.05 -0.04 7.13 7.16 2jqcA14 TRP 14 HH2 0.05 -0.00 0.00 -0.04 7.19 7.20 2jqcA14 THR 15 H 0.01 0.38 -0.45 -0.55 8.28 7.67 2jqcA14 THR 15 HA 0.07 0.08 0.35 -0.75 4.39 4.13 2jqcA14 THR 15 HB 0.02 -0.01 0.14 -0.04 4.32 4.43 2jqcA14 THR 15 HG23 -0.02 0.01 0.04 -0.04 1.22 1.21