============================================================================= 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 -3.513 -2.332 -2.246 -99.200 -91.000 TRP6 2 1.020 -3.071 -4.418 -1.140 -99.200 -91.000 TYR 4 0.840 3.243 -5.278 -13.068 -99.200 -91.000 HIS 5 0.900 1.352 -9.417 -11.019 -99.200 -91.000 HIS 7 0.900 4.230 -10.971 -16.558 -99.200 -91.000 PHE 12 1.000 2.671 -21.753 -23.550 -99.200 -91.000 TRP 13 1.040 9.582 -24.157 -26.121 -99.200 -91.000 TRP6 13 1.020 11.789 -25.106 -26.122 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqcA16 ASP 1 HA -0.32 -0.04 0.17 -0.75 4.63 3.68 2jqcA16 ASP 1 HB2 -0.05 -0.01 -0.05 -0.04 2.71 2.56 2jqcA16 ASP 1 HB3 -0.01 -0.02 -0.07 -0.04 2.70 2.56 2jqcA16 TRP 2 H -0.01 0.10 0.02 -0.55 7.97 7.52 2jqcA16 TRP 2 HA 0.03 0.12 0.52 -0.75 4.62 4.54 2jqcA16 TRP 2 HB2 0.03 -0.03 0.20 -0.04 3.23 3.38 2jqcA16 TRP 2 HB3 0.03 0.04 0.13 -0.04 3.23 3.38 2jqcA16 TRP 2 HD1 0.01 -0.01 0.05 -0.04 7.22 7.23 2jqcA16 TRP 2 HE1 0.01 -0.01 0.00 -0.04 10.20 10.16 2jqcA16 TRP 2 HE3 0.01 0.05 -0.01 -0.04 7.59 7.61 2jqcA16 TRP 2 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.38 2jqcA16 TRP 2 HZ3 0.00 -0.00 -0.02 -0.04 7.13 7.07 2jqcA16 TRP 2 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.12 2jqcA16 GLU 3 H 0.10 0.51 0.07 -0.55 8.60 8.74 2jqcA16 GLU 3 HA 0.14 0.03 0.49 -0.75 4.29 4.20 2jqcA16 GLU 3 HB2 0.10 -0.08 0.11 -0.04 2.09 2.19 2jqcA16 GLU 3 HB3 0.06 0.02 0.04 -0.04 1.99 2.07 2jqcA16 GLU 3 HG2 0.05 0.13 0.09 -0.04 2.34 2.57 2jqcA16 GLU 3 HG3 0.09 0.04 -0.21 -0.04 2.34 2.22 2jqcA16 TYR 4 H 0.22 0.07 0.12 -0.55 8.29 8.15 2jqcA16 TYR 4 HA 0.12 0.03 0.43 -0.75 4.56 4.39 2jqcA16 TYR 4 HB2 0.04 -0.02 0.13 -0.04 3.06 3.17 2jqcA16 TYR 4 HB3 0.02 -0.01 0.14 -0.04 2.98 3.08 2jqcA16 TYR 4 HD2 0.02 -0.03 0.01 -0.04 7.15 7.12 2jqcA16 TYR 4 HE2 -0.05 -0.03 0.03 -0.04 6.85 6.77 2jqcA16 HIS 5 H -0.13 0.07 0.17 -0.55 8.41 7.98 2jqcA16 HIS 5 HA -0.09 0.11 0.40 -0.75 4.63 4.29 2jqcA16 HIS 5 HB2 -0.09 -0.01 0.04 -0.04 3.26 3.16 2jqcA16 HIS 5 HB3 -0.09 0.06 0.09 -0.04 3.20 3.21 2jqcA16 HIS 5 HD2 -0.08 0.09 -0.35 -0.04 6.97 6.59 2jqcA16 HIS 5 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 2jqcA16 ALA 6 H 0.01 0.13 0.07 -0.55 8.40 8.07 2jqcA16 ALA 6 HA -0.10 0.12 0.54 -0.75 4.34 4.14 2jqcA16 ALA 6 HB3 0.00 0.01 0.12 -0.04 1.41 1.49 2jqcA16 HIS 7 H -0.39 0.40 0.14 -0.55 8.41 8.01 2jqcA16 HIS 7 HA -0.17 0.03 0.43 -0.75 4.63 4.16 2jqcA16 HIS 7 HB2 -0.43 -0.02 0.09 -0.04 3.26 2.87 2jqcA16 HIS 7 HB3 -0.09 -0.02 0.13 -0.04 3.20 3.18 2jqcA16 HIS 7 HD2 0.02 -0.08 -0.16 -0.04 6.97 6.70 2jqcA16 HIS 7 HE1 0.05 -0.05 0.00 -0.04 7.75 7.70 2jqcA16 PRO 8 HA -0.07 0.09 0.37 -0.51 4.44 4.32 2jqcA16 PRO 8 HB2 -0.08 0.03 0.03 -0.04 2.28 2.21 2jqcA16 PRO 8 HB3 -0.06 0.05 0.12 -0.04 2.02 2.09 2jqcA16 PRO 8 HG2 -0.29 -0.01 0.02 -0.04 2.03 1.72 2jqcA16 PRO 8 HG3 -0.08 0.04 0.06 -0.04 2.03 2.01 2jqcA16 PRO 8 HD2 -0.47 0.05 0.21 -0.04 3.68 3.43 2jqcA16 PRO 8 HD3 -0.05 0.19 0.23 -0.04 3.65 3.98 2jqcA16 LYS 9 H -0.03 0.14 0.11 -0.55 8.42 8.08 2jqcA16 LYS 9 HA 0.03 0.22 0.41 -0.75 4.32 4.22 2jqcA16 LYS 9 HB2 0.02 0.09 0.07 -0.04 1.87 2.01 2jqcA16 LYS 9 HB3 0.02 -0.03 0.07 -0.04 1.79 1.82 2jqcA16 LYS 9 HG2 0.03 0.04 -0.05 -0.04 1.46 1.45 2jqcA16 LYS 9 HG3 0.04 -0.20 -0.11 -0.04 1.46 1.15 2jqcA16 LYS 9 HD2 0.05 0.05 0.04 -0.04 1.69 1.79 2jqcA16 LYS 9 HD3 0.04 0.04 0.00 -0.04 1.68 1.72 2jqcA16 LYS 9 HE2 0.03 0.01 -0.01 -0.04 2.99 2.97 2jqcA16 LYS 9 HE3 0.03 -0.05 0.02 -0.04 2.99 2.95 2jqcA16 ASN 11 H 0.06 0.19 0.12 -0.55 8.53 8.36 2jqcA16 ASN 11 HA 0.11 0.00 0.31 -0.75 4.76 4.43 2jqcA16 ASN 11 HB2 0.04 0.02 0.06 -0.04 2.88 2.95 2jqcA16 ASN 11 HB3 0.06 -0.00 -0.17 -0.04 2.79 2.63 2jqcA16 ASN 11 HD21 0.08 0.00 -0.19 -0.04 7.03 6.88 2jqcA16 ASN 11 HD22 0.10 0.03 -0.09 -0.04 7.74 7.73 2jqcA16 SER 12 H 0.10 0.50 0.93 -0.55 8.46 9.43 2jqcA16 SER 12 HA 0.12 0.07 0.40 -0.75 4.49 4.33 2jqcA16 SER 12 HB2 0.06 0.04 0.19 -0.04 3.95 4.20 2jqcA16 SER 12 HB3 0.07 0.05 0.11 -0.04 3.93 4.11 2jqcA16 PHE 13 H 0.28 0.11 -0.42 -0.55 8.34 7.75 2jqcA16 PHE 13 HA 0.05 0.08 0.48 -0.75 4.62 4.48 2jqcA16 PHE 13 HB2 0.06 -0.00 0.01 -0.04 3.15 3.17 2jqcA16 PHE 13 HB3 0.11 0.01 -0.05 -0.04 3.06 3.08 2jqcA16 PHE 13 HD2 0.10 -0.00 -0.09 -0.04 7.28 7.25 2jqcA16 PHE 13 HE2 0.06 0.00 -0.02 -0.04 7.38 7.38 2jqcA16 PHE 13 HZ 0.04 -0.00 -0.01 -0.04 7.32 7.31 2jqcA16 TRP 14 H 0.35 0.44 -0.29 -0.55 7.97 7.92 2jqcA16 TRP 14 HA -0.08 0.12 0.51 -0.75 4.62 4.41 2jqcA16 TRP 14 HB2 0.11 -0.07 0.06 -0.04 3.23 3.29 2jqcA16 TRP 14 HB3 0.04 0.07 0.04 -0.04 3.23 3.34 2jqcA16 TRP 14 HD1 0.08 -0.01 -0.00 -0.04 7.22 7.24 2jqcA16 TRP 14 HE1 0.03 -0.02 0.02 -0.04 10.20 10.19 2jqcA16 TRP 14 HE3 0.01 0.02 -0.09 -0.04 7.59 7.49 2jqcA16 TRP 14 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.41 2jqcA16 TRP 14 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.07 2jqcA16 TRP 14 HH2 0.00 -0.01 0.01 -0.04 7.19 7.15 2jqcA16 THR 15 H 0.07 0.27 -0.47 -0.55 8.28 7.60 2jqcA16 THR 15 HA -0.04 0.07 0.30 -0.75 4.39 3.97 2jqcA16 THR 15 HB -0.01 0.14 0.10 -0.04 4.32 4.51 2jqcA16 THR 15 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.19