============================================================================= 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 -3.178 -4.125 -2.102 -99.200 -91.000 TRP6 2 1.020 -4.777 -2.691 -1.026 -99.200 -91.000 TYR 4 0.840 3.227 -4.891 -13.260 -99.200 -91.000 HIS 5 0.900 1.557 -9.403 -11.206 -99.200 -91.000 HIS 7 0.900 4.062 -10.661 -16.706 -99.200 -91.000 PHE 12 1.000 2.727 -22.210 -22.391 -99.200 -91.000 TRP 13 1.040 9.923 -24.111 -25.907 -99.200 -91.000 TRP6 13 1.020 8.027 -24.508 -27.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqcA19 ASP 1 HA -0.53 -0.04 0.17 -0.75 4.63 3.48 2jqcA19 ASP 1 HB2 -0.07 -0.01 -0.05 -0.04 2.71 2.54 2jqcA19 ASP 1 HB3 -0.06 -0.02 -0.07 -0.04 2.70 2.52 2jqcA19 TRP 2 H -0.06 0.10 0.02 -0.55 7.97 7.47 2jqcA19 TRP 2 HA 0.01 0.13 0.52 -0.75 4.62 4.52 2jqcA19 TRP 2 HB2 0.01 -0.03 0.20 -0.04 3.23 3.36 2jqcA19 TRP 2 HB3 -0.00 0.03 0.14 -0.04 3.23 3.36 2jqcA19 TRP 2 HD1 -0.00 0.04 -0.01 -0.04 7.22 7.20 2jqcA19 TRP 2 HE1 -0.00 -0.00 -0.02 -0.04 10.20 10.14 2jqcA19 TRP 2 HE3 0.00 -0.01 0.05 -0.04 7.59 7.59 2jqcA19 TRP 2 HZ2 -0.00 -0.00 -0.00 -0.04 7.44 7.39 2jqcA19 TRP 2 HZ3 0.00 -0.01 0.01 -0.04 7.13 7.10 2jqcA19 TRP 2 HH2 0.00 -0.01 0.00 -0.04 7.19 7.15 2jqcA19 GLU 3 H 0.08 0.53 0.02 -0.55 8.60 8.68 2jqcA19 GLU 3 HA 0.13 0.04 0.53 -0.75 4.29 4.24 2jqcA19 GLU 3 HB2 0.11 -0.09 0.12 -0.04 2.09 2.18 2jqcA19 GLU 3 HB3 0.06 0.01 0.04 -0.04 1.99 2.06 2jqcA19 GLU 3 HG2 0.05 0.17 0.08 -0.04 2.34 2.59 2jqcA19 GLU 3 HG3 0.09 0.04 -0.24 -0.04 2.34 2.19 2jqcA19 TYR 4 H 0.22 0.08 0.11 -0.55 8.29 8.15 2jqcA19 TYR 4 HA 0.10 0.02 0.44 -0.75 4.56 4.37 2jqcA19 TYR 4 HB2 0.07 -0.02 0.13 -0.04 3.06 3.20 2jqcA19 TYR 4 HB3 0.07 -0.01 0.14 -0.04 2.98 3.14 2jqcA19 TYR 4 HD2 0.08 -0.03 -0.01 -0.04 7.15 7.15 2jqcA19 TYR 4 HE2 0.07 -0.03 0.03 -0.04 6.85 6.88 2jqcA19 HIS 5 H -0.18 0.08 0.18 -0.55 8.41 7.94 2jqcA19 HIS 5 HA -0.09 0.10 0.37 -0.75 4.63 4.25 2jqcA19 HIS 5 HB2 -0.10 -0.01 0.02 -0.04 3.26 3.13 2jqcA19 HIS 5 HB3 -0.11 0.06 0.09 -0.04 3.20 3.20 2jqcA19 HIS 5 HD2 -1.26 -0.07 0.04 -0.04 6.97 5.63 2jqcA19 HIS 5 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.69 2jqcA19 ALA 6 H -0.04 0.13 0.06 -0.55 8.40 8.01 2jqcA19 ALA 6 HA -0.05 0.12 0.61 -0.75 4.34 4.26 2jqcA19 ALA 6 HB3 -0.03 0.00 0.12 -0.04 1.41 1.47 2jqcA19 HIS 7 H -0.26 0.40 0.07 -0.55 8.41 8.07 2jqcA19 HIS 7 HA -0.62 0.03 0.39 -0.75 4.63 3.68 2jqcA19 HIS 7 HB2 -0.31 -0.02 0.08 -0.04 3.26 2.98 2jqcA19 HIS 7 HB3 -0.01 -0.03 0.12 -0.04 3.20 3.24 2jqcA19 HIS 7 HD2 0.02 -0.07 -0.20 -0.04 6.97 6.67 2jqcA19 HIS 7 HE1 0.04 -0.05 -0.00 -0.04 7.75 7.69 2jqcA19 PRO 8 HA -0.13 0.07 0.34 -0.51 4.44 4.21 2jqcA19 PRO 8 HB2 -0.12 0.06 0.02 -0.04 2.28 2.20 2jqcA19 PRO 8 HB3 -0.13 0.04 0.12 -0.04 2.02 2.01 2jqcA19 PRO 8 HG2 -0.38 0.00 0.04 -0.04 2.03 1.65 2jqcA19 PRO 8 HG3 -0.17 0.04 0.07 -0.04 2.03 1.92 2jqcA19 PRO 8 HD2 -0.77 0.05 0.21 -0.04 3.68 3.13 2jqcA19 PRO 8 HD3 -0.31 0.17 0.22 -0.04 3.65 3.69 2jqcA19 LYS 9 H -0.04 0.12 0.11 -0.55 8.42 8.05 2jqcA19 LYS 9 HA 0.03 0.20 0.42 -0.75 4.32 4.22 2jqcA19 LYS 9 HB2 0.01 0.09 0.08 -0.04 1.87 2.01 2jqcA19 LYS 9 HB3 0.02 -0.03 0.06 -0.04 1.79 1.79 2jqcA19 LYS 9 HG2 0.04 -0.23 -0.11 -0.04 1.46 1.12 2jqcA19 LYS 9 HG3 0.04 0.09 0.05 -0.04 1.46 1.60 2jqcA19 LYS 9 HD2 0.03 0.02 -0.02 -0.04 1.69 1.68 2jqcA19 LYS 9 HD3 0.03 0.06 -0.01 -0.04 1.68 1.71 2jqcA19 LYS 9 HE2 0.05 -0.14 -0.16 -0.04 2.99 2.70 2jqcA19 LYS 9 HE3 0.04 0.05 -0.07 -0.04 2.99 2.97 2jqcA19 ASN 11 H 0.06 0.18 0.12 -0.55 8.53 8.34 2jqcA19 ASN 11 HA 0.10 0.01 0.30 -0.75 4.76 4.42 2jqcA19 ASN 11 HB2 0.04 0.02 0.09 -0.04 2.88 3.00 2jqcA19 ASN 11 HB3 0.06 -0.02 -0.06 -0.04 2.79 2.73 2jqcA19 ASN 11 HD21 -0.00 0.01 0.06 -0.04 7.03 7.05 2jqcA19 ASN 11 HD22 0.04 0.03 0.01 -0.04 7.74 7.77 2jqcA19 SER 12 H 0.09 0.31 -0.19 -0.55 8.46 8.13 2jqcA19 SER 12 HA 0.10 0.05 0.37 -0.75 4.49 4.25 2jqcA19 SER 12 HB2 0.07 0.12 0.12 -0.04 3.95 4.21 2jqcA19 SER 12 HB3 0.05 0.01 0.14 -0.04 3.93 4.09 2jqcA19 PHE 13 H 0.28 0.09 -0.35 -0.55 8.34 7.82 2jqcA19 PHE 13 HA 0.06 0.11 0.51 -0.75 4.62 4.55 2jqcA19 PHE 13 HB2 0.07 -0.01 0.02 -0.04 3.15 3.19 2jqcA19 PHE 13 HB3 0.14 -0.01 -0.05 -0.04 3.06 3.10 2jqcA19 PHE 13 HD2 0.16 -0.00 -0.07 -0.04 7.28 7.32 2jqcA19 PHE 13 HE2 0.11 -0.01 -0.02 -0.04 7.38 7.42 2jqcA19 PHE 13 HZ 0.06 -0.01 -0.01 -0.04 7.32 7.33 2jqcA19 TRP 14 H 0.34 0.41 -0.29 -0.55 7.97 7.89 2jqcA19 TRP 14 HA -0.07 0.13 0.57 -0.75 4.62 4.50 2jqcA19 TRP 14 HB2 0.09 -0.07 0.05 -0.04 3.23 3.25 2jqcA19 TRP 14 HB3 0.03 0.07 0.04 -0.04 3.23 3.33 2jqcA19 TRP 14 HD1 0.01 -0.01 -0.02 -0.04 7.22 7.15 2jqcA19 TRP 14 HE1 0.01 -0.02 0.02 -0.04 10.20 10.17 2jqcA19 TRP 14 HE3 0.12 0.01 -0.07 -0.04 7.59 7.61 2jqcA19 TRP 14 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.41 2jqcA19 TRP 14 HZ3 0.09 -0.00 -0.01 -0.04 7.13 7.16 2jqcA19 TRP 14 HH2 0.03 -0.01 0.00 -0.04 7.19 7.17 2jqcA19 THR 15 H 0.07 0.21 -0.41 -0.55 8.28 7.60 2jqcA19 THR 15 HA -0.01 0.09 0.32 -0.75 4.39 4.03 2jqcA19 THR 15 HB -0.00 0.15 0.10 -0.04 4.32 4.53 2jqcA19 THR 15 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.20