============================================================================= 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 -1.841 -5.206 -6.144 -99.200 -91.000 TRP6 2 1.020 -0.676 -7.221 -5.553 -99.200 -91.000 TYR 4 0.840 3.987 -3.854 -12.853 -99.200 -91.000 HIS 5 0.900 1.423 -8.685 -10.772 -99.200 -91.000 HIS 7 0.900 3.634 -10.684 -16.318 -99.200 -91.000 PHE 12 1.000 2.421 -21.960 -22.967 -99.200 -91.000 TRP 13 1.040 9.513 -24.356 -25.662 -99.200 -91.000 TRP6 13 1.020 11.697 -25.350 -25.535 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqcA9 ASP 1 HA 0.11 -0.07 0.18 -0.75 4.63 4.09 2jqcA9 ASP 1 HB2 0.05 0.00 0.02 -0.04 2.71 2.74 2jqcA9 ASP 1 HB3 0.04 -0.02 -0.02 -0.04 2.70 2.66 2jqcA9 TRP 2 H 0.26 0.10 0.03 -0.55 7.97 7.81 2jqcA9 TRP 2 HA 0.00 0.09 0.61 -0.75 4.62 4.57 2jqcA9 TRP 2 HB2 -0.01 -0.02 0.11 -0.04 3.23 3.27 2jqcA9 TRP 2 HB3 -0.01 -0.04 0.20 -0.04 3.23 3.35 2jqcA9 TRP 2 HD1 -0.03 -0.05 0.02 -0.04 7.22 7.12 2jqcA9 TRP 2 HE1 -0.17 -0.05 0.00 -0.04 10.20 9.94 2jqcA9 TRP 2 HE3 -0.01 0.01 0.00 -0.04 7.59 7.56 2jqcA9 TRP 2 HZ2 -0.31 -0.04 0.01 -0.04 7.44 7.06 2jqcA9 TRP 2 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.07 2jqcA9 TRP 2 HH2 0.01 -0.02 -0.01 -0.04 7.19 7.13 2jqcA9 GLU 3 H -0.14 0.36 0.15 -0.55 8.60 8.42 2jqcA9 GLU 3 HA -0.10 0.07 0.55 -0.75 4.29 4.05 2jqcA9 GLU 3 HB2 -0.08 -0.09 0.11 -0.04 2.09 2.00 2jqcA9 GLU 3 HB3 -0.06 0.04 0.06 -0.04 1.99 1.99 2jqcA9 GLU 3 HG2 -0.17 0.06 0.06 -0.04 2.34 2.25 2jqcA9 GLU 3 HG3 -0.24 0.04 -0.30 -0.04 2.34 1.80 2jqcA9 TYR 4 H -0.02 0.10 0.09 -0.55 8.29 7.91 2jqcA9 TYR 4 HA -0.22 0.03 0.47 -0.75 4.56 4.09 2jqcA9 TYR 4 HB2 -0.07 -0.01 0.13 -0.04 3.06 3.06 2jqcA9 TYR 4 HB3 -0.08 -0.02 0.16 -0.04 2.98 3.00 2jqcA9 TYR 4 HD2 -0.02 -0.04 -0.02 -0.04 7.15 7.03 2jqcA9 TYR 4 HE2 0.02 -0.04 0.02 -0.04 6.85 6.81 2jqcA9 HIS 5 H -0.54 0.12 0.20 -0.55 8.41 7.64 2jqcA9 HIS 5 HA -0.50 0.08 0.37 -0.75 4.63 3.83 2jqcA9 HIS 5 HB2 -0.22 -0.01 0.00 -0.04 3.26 2.99 2jqcA9 HIS 5 HB3 -0.74 0.07 0.08 -0.04 3.20 2.58 2jqcA9 HIS 5 HD2 -0.78 -0.07 0.07 -0.04 6.97 6.15 2jqcA9 HIS 5 HE1 0.13 0.01 -0.02 -0.04 7.75 7.82 2jqcA9 ALA 6 H -0.17 0.13 0.06 -0.55 8.40 7.88 2jqcA9 ALA 6 HA -0.15 0.12 0.60 -0.75 4.34 4.15 2jqcA9 ALA 6 HB3 -0.08 0.01 0.12 -0.04 1.41 1.42 2jqcA9 HIS 7 H -0.38 0.37 0.07 -0.55 8.41 7.93 2jqcA9 HIS 7 HA -0.52 0.03 0.41 -0.75 4.63 3.79 2jqcA9 HIS 7 HB2 -0.41 -0.02 0.08 -0.04 3.26 2.88 2jqcA9 HIS 7 HB3 -0.13 -0.03 0.12 -0.04 3.20 3.12 2jqcA9 HIS 7 HD2 -0.01 -0.08 -0.18 -0.04 6.97 6.65 2jqcA9 HIS 7 HE1 0.02 -0.05 -0.00 -0.04 7.75 7.68 2jqcA9 PRO 8 HA -0.14 0.07 0.34 -0.51 4.44 4.20 2jqcA9 PRO 8 HB2 -0.13 0.06 0.03 -0.04 2.28 2.20 2jqcA9 PRO 8 HB3 -0.12 0.04 0.12 -0.04 2.02 2.02 2jqcA9 PRO 8 HG2 -0.37 0.00 0.04 -0.04 2.03 1.66 2jqcA9 PRO 8 HG3 -0.16 0.04 0.07 -0.04 2.03 1.94 2jqcA9 PRO 8 HD2 -0.72 0.05 0.21 -0.04 3.68 3.18 2jqcA9 PRO 8 HD3 -0.26 0.17 0.23 -0.04 3.65 3.74 2jqcA9 LYS 9 H -0.06 0.12 0.11 -0.55 8.42 8.03 2jqcA9 LYS 9 HA 0.01 0.21 0.42 -0.75 4.32 4.21 2jqcA9 LYS 9 HB2 0.00 0.08 0.08 -0.04 1.87 1.99 2jqcA9 LYS 9 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 2jqcA9 LYS 9 HG2 0.02 0.03 -0.04 -0.04 1.46 1.43 2jqcA9 LYS 9 HG3 0.03 -0.23 -0.01 -0.04 1.46 1.20 2jqcA9 LYS 9 HD2 0.03 0.06 0.05 -0.04 1.69 1.79 2jqcA9 LYS 9 HD3 0.02 0.04 0.01 -0.04 1.68 1.70 2jqcA9 LYS 9 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 2jqcA9 LYS 9 HE3 0.02 -0.03 0.04 -0.04 2.99 2.97 2jqcA9 ASN 11 H 0.05 0.17 0.12 -0.55 8.53 8.33 2jqcA9 ASN 11 HA 0.10 0.01 0.31 -0.75 4.76 4.42 2jqcA9 ASN 11 HB2 0.03 0.02 0.07 -0.04 2.88 2.96 2jqcA9 ASN 11 HB3 0.05 -0.01 -0.11 -0.04 2.79 2.68 2jqcA9 ASN 11 HD21 0.07 0.00 -0.19 -0.04 7.03 6.87 2jqcA9 ASN 11 HD22 0.08 0.02 -0.10 -0.04 7.74 7.70 2jqcA9 SER 12 H 0.09 0.32 0.40 -0.55 8.46 8.72 2jqcA9 SER 12 HA 0.12 0.06 0.37 -0.75 4.49 4.28 2jqcA9 SER 12 HB2 0.07 0.09 0.12 -0.04 3.95 4.18 2jqcA9 SER 12 HB3 0.05 0.02 0.15 -0.04 3.93 4.11 2jqcA9 PHE 13 H 0.28 0.09 -0.44 -0.55 8.34 7.71 2jqcA9 PHE 13 HA 0.05 0.10 0.49 -0.75 4.62 4.51 2jqcA9 PHE 13 HB2 0.06 -0.01 0.01 -0.04 3.15 3.17 2jqcA9 PHE 13 HB3 0.11 -0.01 -0.05 -0.04 3.06 3.07 2jqcA9 PHE 13 HD2 0.09 -0.00 -0.09 -0.04 7.28 7.24 2jqcA9 PHE 13 HE2 0.06 -0.01 -0.02 -0.04 7.38 7.37 2jqcA9 PHE 13 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.30 2jqcA9 TRP 14 H 0.35 0.41 -0.24 -0.55 7.97 7.95 2jqcA9 TRP 14 HA -0.08 0.11 0.49 -0.75 4.62 4.39 2jqcA9 TRP 14 HB2 0.10 -0.06 0.07 -0.04 3.23 3.30 2jqcA9 TRP 14 HB3 0.03 0.06 0.04 -0.04 3.23 3.32 2jqcA9 TRP 14 HD1 0.07 -0.00 0.01 -0.04 7.22 7.26 2jqcA9 TRP 14 HE1 0.02 -0.01 0.02 -0.04 10.20 10.19 2jqcA9 TRP 14 HE3 0.01 0.02 -0.12 -0.04 7.59 7.45 2jqcA9 TRP 14 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.41 2jqcA9 TRP 14 HZ3 0.00 -0.02 -0.02 -0.04 7.13 7.05 2jqcA9 TRP 14 HH2 0.00 -0.01 0.00 -0.04 7.19 7.14 2jqcA9 THR 15 H 0.07 0.24 -0.48 -0.55 8.28 7.56 2jqcA9 THR 15 HA -0.05 0.08 0.28 -0.75 4.39 3.95 2jqcA9 THR 15 HB -0.01 0.14 0.10 -0.04 4.32 4.51 2jqcA9 THR 15 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.19