============================================================================= 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 -2.650 -4.337 -5.551 -99.200 -91.000 TRP6 2 1.020 -2.105 -6.535 -4.752 -99.200 -91.000 TYR 4 0.840 3.277 -4.749 -12.894 -99.200 -91.000 HIS 5 0.900 1.505 -9.261 -10.638 -99.200 -91.000 HIS 7 0.900 3.866 -10.732 -16.222 -99.200 -91.000 PHE 12 1.000 3.031 -22.116 -23.397 -99.200 -91.000 TRP 13 1.040 10.311 -24.266 -25.474 -99.200 -91.000 TRP6 13 1.020 8.623 -24.623 -27.145 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqcA5 ASP 1 HA 0.11 -0.04 0.17 -0.75 4.63 4.11 2jqcA5 ASP 1 HB2 0.05 -0.01 -0.06 -0.04 2.71 2.65 2jqcA5 ASP 1 HB3 0.09 -0.01 -0.08 -0.04 2.70 2.65 2jqcA5 TRP 2 H 0.27 0.10 0.01 -0.55 7.97 7.80 2jqcA5 TRP 2 HA 0.01 0.12 0.58 -0.75 4.62 4.57 2jqcA5 TRP 2 HB2 0.00 -0.02 0.10 -0.04 3.23 3.27 2jqcA5 TRP 2 HB3 0.01 -0.03 0.20 -0.04 3.23 3.36 2jqcA5 TRP 2 HD1 0.00 -0.04 0.04 -0.04 7.22 7.18 2jqcA5 TRP 2 HE1 -0.05 -0.04 -0.01 -0.04 10.20 10.06 2jqcA5 TRP 2 HE3 -0.01 0.01 -0.01 -0.04 7.59 7.54 2jqcA5 TRP 2 HZ2 -0.11 -0.03 0.00 -0.04 7.44 7.26 2jqcA5 TRP 2 HZ3 -0.01 -0.01 -0.01 -0.04 7.13 7.06 2jqcA5 TRP 2 HH2 -0.04 -0.02 -0.00 -0.04 7.19 7.08 2jqcA5 GLU 3 H -0.10 0.48 0.07 -0.55 8.60 8.51 2jqcA5 GLU 3 HA -0.05 0.06 0.56 -0.75 4.29 4.11 2jqcA5 GLU 3 HB2 -0.03 -0.08 0.11 -0.04 2.09 2.05 2jqcA5 GLU 3 HB3 -0.03 0.02 0.03 -0.04 1.99 1.97 2jqcA5 GLU 3 HG2 -0.10 0.13 0.07 -0.04 2.34 2.39 2jqcA5 GLU 3 HG3 -0.15 0.04 -0.27 -0.04 2.34 1.92 2jqcA5 TYR 4 H 0.04 0.09 0.11 -0.55 8.29 7.98 2jqcA5 TYR 4 HA -0.19 0.03 0.49 -0.75 4.56 4.14 2jqcA5 TYR 4 HB2 -0.05 -0.01 0.13 -0.04 3.06 3.08 2jqcA5 TYR 4 HB3 -0.05 -0.02 0.15 -0.04 2.98 3.02 2jqcA5 TYR 4 HD2 -0.01 -0.03 -0.00 -0.04 7.15 7.06 2jqcA5 TYR 4 HE2 0.03 -0.03 0.03 -0.04 6.85 6.83 2jqcA5 HIS 5 H -0.48 0.09 0.18 -0.55 8.41 7.66 2jqcA5 HIS 5 HA -0.37 0.09 0.38 -0.75 4.63 3.98 2jqcA5 HIS 5 HB2 -0.27 -0.01 0.02 -0.04 3.26 2.96 2jqcA5 HIS 5 HB3 -0.48 0.06 0.09 -0.04 3.20 2.83 2jqcA5 HIS 5 HD2 -1.22 -0.07 0.05 -0.04 6.97 5.68 2jqcA5 HIS 5 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 2jqcA5 ALA 6 H -0.17 0.13 0.07 -0.55 8.40 7.88 2jqcA5 ALA 6 HA -0.14 0.12 0.58 -0.75 4.34 4.15 2jqcA5 ALA 6 HB3 -0.09 0.01 0.12 -0.04 1.41 1.41 2jqcA5 HIS 7 H -0.37 0.40 0.08 -0.55 8.41 7.98 2jqcA5 HIS 7 HA -0.60 0.03 0.39 -0.75 4.63 3.69 2jqcA5 HIS 7 HB2 -0.39 -0.02 0.08 -0.04 3.26 2.89 2jqcA5 HIS 7 HB3 -0.07 -0.02 0.12 -0.04 3.20 3.19 2jqcA5 HIS 7 HD2 0.00 -0.08 -0.18 -0.04 6.97 6.67 2jqcA5 HIS 7 HE1 0.04 -0.05 0.00 -0.04 7.75 7.69 2jqcA5 PRO 8 HA -0.15 0.08 0.35 -0.51 4.44 4.21 2jqcA5 PRO 8 HB2 -0.14 0.05 0.03 -0.04 2.28 2.19 2jqcA5 PRO 8 HB3 -0.14 0.05 0.12 -0.04 2.02 2.01 2jqcA5 PRO 8 HG2 -0.37 0.00 0.04 -0.04 2.03 1.66 2jqcA5 PRO 8 HG3 -0.17 0.04 0.07 -0.04 2.03 1.93 2jqcA5 PRO 8 HD2 -0.69 0.05 0.21 -0.04 3.68 3.21 2jqcA5 PRO 8 HD3 -0.30 0.17 0.22 -0.04 3.65 3.71 2jqcA5 LYS 9 H -0.07 0.12 0.11 -0.55 8.42 8.03 2jqcA5 LYS 9 HA 0.00 0.22 0.44 -0.75 4.32 4.22 2jqcA5 LYS 9 HB2 -0.00 0.08 0.07 -0.04 1.87 1.98 2jqcA5 LYS 9 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 2jqcA5 LYS 9 HG2 0.02 0.03 -0.04 -0.04 1.46 1.43 2jqcA5 LYS 9 HG3 0.02 -0.21 -0.00 -0.04 1.46 1.23 2jqcA5 LYS 9 HD2 0.03 0.06 0.04 -0.04 1.69 1.78 2jqcA5 LYS 9 HD3 0.02 0.04 0.00 -0.04 1.68 1.70 2jqcA5 LYS 9 HE2 0.02 -0.04 0.03 -0.04 2.99 2.96 2jqcA5 LYS 9 HE3 0.02 0.04 0.01 -0.04 2.99 3.02 2jqcA5 ASN 11 H 0.05 0.18 0.12 -0.55 8.53 8.33 2jqcA5 ASN 11 HA 0.10 0.01 0.30 -0.75 4.76 4.42 2jqcA5 ASN 11 HB2 0.03 0.01 0.06 -0.04 2.88 2.95 2jqcA5 ASN 11 HB3 0.05 -0.00 -0.15 -0.04 2.79 2.65 2jqcA5 ASN 11 HD21 0.07 0.01 -0.18 -0.04 7.03 6.88 2jqcA5 ASN 11 HD22 0.09 0.02 -0.09 -0.04 7.74 7.72 2jqcA5 SER 12 H 0.08 0.40 0.72 -0.55 8.46 9.12 2jqcA5 SER 12 HA 0.10 0.06 0.41 -0.75 4.49 4.30 2jqcA5 SER 12 HB2 0.04 0.01 0.17 -0.04 3.95 4.13 2jqcA5 SER 12 HB3 0.06 0.07 0.11 -0.04 3.93 4.13 2jqcA5 PHE 13 H 0.28 0.08 -0.41 -0.55 8.34 7.73 2jqcA5 PHE 13 HA 0.07 0.10 0.49 -0.75 4.62 4.52 2jqcA5 PHE 13 HB2 0.08 -0.01 0.01 -0.04 3.15 3.19 2jqcA5 PHE 13 HB3 0.14 -0.01 -0.05 -0.04 3.06 3.10 2jqcA5 PHE 13 HD2 0.18 -0.01 -0.09 -0.04 7.28 7.32 2jqcA5 PHE 13 HE2 0.15 -0.01 -0.02 -0.04 7.38 7.46 2jqcA5 PHE 13 HZ 0.09 -0.01 -0.01 -0.04 7.32 7.35 2jqcA5 TRP 14 H 0.36 0.41 -0.29 -0.55 7.97 7.90 2jqcA5 TRP 14 HA -0.09 0.13 0.50 -0.75 4.62 4.40 2jqcA5 TRP 14 HB2 0.11 -0.07 0.05 -0.04 3.23 3.28 2jqcA5 TRP 14 HB3 0.03 0.06 0.04 -0.04 3.23 3.33 2jqcA5 TRP 14 HD1 0.01 -0.01 -0.01 -0.04 7.22 7.17 2jqcA5 TRP 14 HE1 0.01 -0.02 0.02 -0.04 10.20 10.17 2jqcA5 TRP 14 HE3 0.14 0.01 -0.07 -0.04 7.59 7.63 2jqcA5 TRP 14 HZ2 0.02 -0.01 0.01 -0.04 7.44 7.41 2jqcA5 TRP 14 HZ3 0.11 -0.00 -0.01 -0.04 7.13 7.18 2jqcA5 TRP 14 HH2 0.03 -0.01 0.00 -0.04 7.19 7.17 2jqcA5 THR 15 H 0.05 0.24 -0.47 -0.55 8.28 7.55 2jqcA5 THR 15 HA -0.04 0.08 0.30 -0.75 4.39 3.98 2jqcA5 THR 15 HB -0.02 0.14 0.09 -0.04 4.32 4.49 2jqcA5 THR 15 HG23 -0.02 -0.01 0.04 -0.04 1.22 1.18