============================================================================= 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 -4.062 -4.265 -3.425 -99.200 -91.000 TRP6 2 1.020 -3.528 -6.599 -3.227 -99.200 -91.000 TYR 4 0.840 4.822 -3.882 -12.935 -99.200 -91.000 HIS 5 0.900 1.774 -8.010 -11.211 -99.200 -91.000 HIS 7 0.900 3.928 -10.813 -16.348 -99.200 -91.000 PHE 12 1.000 2.400 -22.247 -22.611 -99.200 -91.000 TRP 13 1.040 8.436 -24.697 -25.799 -99.200 -91.000 TRP6 13 1.020 10.686 -25.361 -26.316 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqcA4 ASP 1 HA -0.25 -0.06 0.19 -0.75 4.63 3.75 2jqcA4 ASP 1 HB2 -0.07 0.01 0.03 -0.04 2.71 2.64 2jqcA4 ASP 1 HB3 -0.06 -0.02 -0.01 -0.04 2.70 2.57 2jqcA4 TRP 2 H 0.01 0.10 0.02 -0.55 7.97 7.55 2jqcA4 TRP 2 HA -0.01 0.13 0.53 -0.75 4.62 4.51 2jqcA4 TRP 2 HB2 -0.01 -0.03 0.20 -0.04 3.23 3.34 2jqcA4 TRP 2 HB3 -0.03 0.03 0.15 -0.04 3.23 3.34 2jqcA4 TRP 2 HD1 -0.00 -0.01 0.05 -0.04 7.22 7.21 2jqcA4 TRP 2 HE1 -0.00 -0.01 0.00 -0.04 10.20 10.15 2jqcA4 TRP 2 HE3 -0.01 0.05 0.00 -0.04 7.59 7.59 2jqcA4 TRP 2 HZ2 0.00 -0.01 -0.01 -0.04 7.44 7.38 2jqcA4 TRP 2 HZ3 0.01 -0.01 -0.01 -0.04 7.13 7.07 2jqcA4 TRP 2 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.13 2jqcA4 GLU 3 H 0.06 0.55 -0.02 -0.55 8.60 8.63 2jqcA4 GLU 3 HA 0.10 0.06 0.53 -0.75 4.29 4.22 2jqcA4 GLU 3 HB2 0.09 -0.09 0.10 -0.04 2.09 2.14 2jqcA4 GLU 3 HB3 0.04 0.01 0.02 -0.04 1.99 2.02 2jqcA4 GLU 3 HG2 0.02 0.17 0.05 -0.04 2.34 2.54 2jqcA4 GLU 3 HG3 0.06 0.01 -0.33 -0.04 2.34 2.04 2jqcA4 TYR 4 H 0.19 0.10 0.09 -0.55 8.29 8.12 2jqcA4 TYR 4 HA -0.02 0.05 0.50 -0.75 4.56 4.33 2jqcA4 TYR 4 HB2 0.02 -0.01 0.12 -0.04 3.06 3.15 2jqcA4 TYR 4 HB3 0.05 -0.03 0.17 -0.04 2.98 3.12 2jqcA4 TYR 4 HD2 0.04 -0.05 -0.02 -0.04 7.15 7.09 2jqcA4 TYR 4 HE2 0.09 -0.05 0.01 -0.04 6.85 6.86 2jqcA4 HIS 5 H -0.32 0.16 0.21 -0.55 8.41 7.92 2jqcA4 HIS 5 HA -0.09 0.06 0.43 -0.75 4.63 4.28 2jqcA4 HIS 5 HB2 -0.06 0.01 -0.06 -0.04 3.26 3.11 2jqcA4 HIS 5 HB3 -0.01 0.07 0.08 -0.04 3.20 3.30 2jqcA4 HIS 5 HD2 0.01 0.02 -0.02 -0.04 6.97 6.94 2jqcA4 HIS 5 HE1 -0.00 -0.00 0.02 -0.04 7.75 7.72 2jqcA4 ALA 6 H -0.02 0.14 0.06 -0.55 8.40 8.04 2jqcA4 ALA 6 HA -0.04 0.11 0.61 -0.75 4.34 4.26 2jqcA4 ALA 6 HB3 0.00 0.01 0.12 -0.04 1.41 1.49 2jqcA4 HIS 7 H -0.14 0.35 0.08 -0.55 8.41 8.16 2jqcA4 HIS 7 HA -0.42 0.03 0.37 -0.75 4.63 3.85 2jqcA4 HIS 7 HB2 -0.28 -0.01 0.08 -0.04 3.26 3.02 2jqcA4 HIS 7 HB3 -0.02 -0.03 0.12 -0.04 3.20 3.22 2jqcA4 HIS 7 HD2 0.01 -0.08 -0.17 -0.04 6.97 6.68 2jqcA4 HIS 7 HE1 -0.01 -0.05 -0.00 -0.04 7.75 7.64 2jqcA4 PRO 8 HA -0.13 0.07 0.35 -0.51 4.44 4.22 2jqcA4 PRO 8 HB2 -0.14 0.05 0.03 -0.04 2.28 2.18 2jqcA4 PRO 8 HB3 -0.14 0.04 0.12 -0.04 2.02 2.00 2jqcA4 PRO 8 HG2 -0.40 0.00 0.04 -0.04 2.03 1.63 2jqcA4 PRO 8 HG3 -0.20 0.04 0.07 -0.04 2.03 1.89 2jqcA4 PRO 8 HD2 -0.75 0.05 0.21 -0.04 3.68 3.14 2jqcA4 PRO 8 HD3 -0.31 0.17 0.22 -0.04 3.65 3.69 2jqcA4 LYS 9 H -0.06 0.12 0.11 -0.55 8.42 8.03 2jqcA4 LYS 9 HA 0.02 0.21 0.38 -0.75 4.32 4.17 2jqcA4 LYS 9 HB2 0.01 0.08 0.08 -0.04 1.87 2.00 2jqcA4 LYS 9 HB3 0.01 -0.03 0.04 -0.04 1.79 1.76 2jqcA4 LYS 9 HG2 0.03 0.03 -0.04 -0.04 1.46 1.44 2jqcA4 LYS 9 HG3 0.04 -0.23 -0.02 -0.04 1.46 1.21 2jqcA4 LYS 9 HD2 0.04 0.06 0.04 -0.04 1.69 1.80 2jqcA4 LYS 9 HD3 0.03 0.04 0.01 -0.04 1.68 1.72 2jqcA4 LYS 9 HE2 0.03 0.00 0.00 -0.04 2.99 2.98 2jqcA4 LYS 9 HE3 0.03 -0.04 0.03 -0.04 2.99 2.98 2jqcA4 ASN 11 H 0.05 0.17 0.12 -0.55 8.53 8.33 2jqcA4 ASN 11 HA 0.10 0.01 0.31 -0.75 4.76 4.43 2jqcA4 ASN 11 HB2 0.05 0.02 0.07 -0.04 2.88 2.98 2jqcA4 ASN 11 HB3 0.06 -0.02 -0.12 -0.04 2.79 2.68 2jqcA4 ASN 11 HD21 0.09 -0.00 -0.22 -0.04 7.03 6.86 2jqcA4 ASN 11 HD22 0.13 0.02 -0.12 -0.04 7.74 7.73 2jqcA4 SER 12 H 0.09 0.32 0.33 -0.55 8.46 8.65 2jqcA4 SER 12 HA 0.10 0.04 0.32 -0.75 4.49 4.20 2jqcA4 SER 12 HB2 0.05 0.09 0.12 -0.04 3.95 4.17 2jqcA4 SER 12 HB3 0.04 0.02 0.15 -0.04 3.93 4.09 2jqcA4 PHE 13 H 0.27 0.08 -0.44 -0.55 8.34 7.71 2jqcA4 PHE 13 HA 0.05 0.09 0.48 -0.75 4.62 4.48 2jqcA4 PHE 13 HB2 0.06 -0.01 0.01 -0.04 3.15 3.17 2jqcA4 PHE 13 HB3 0.11 -0.01 -0.05 -0.04 3.06 3.07 2jqcA4 PHE 13 HD2 0.11 -0.00 -0.10 -0.04 7.28 7.25 2jqcA4 PHE 13 HE2 0.08 -0.01 -0.03 -0.04 7.38 7.39 2jqcA4 PHE 13 HZ 0.06 -0.01 -0.01 -0.04 7.32 7.31 2jqcA4 TRP 14 H 0.35 0.42 -0.21 -0.55 7.97 7.99 2jqcA4 TRP 14 HA -0.10 0.15 0.57 -0.75 4.62 4.48 2jqcA4 TRP 14 HB2 0.15 -0.06 0.02 -0.04 3.23 3.29 2jqcA4 TRP 14 HB3 0.05 0.05 0.03 -0.04 3.23 3.32 2jqcA4 TRP 14 HD1 0.09 0.01 -0.01 -0.04 7.22 7.27 2jqcA4 TRP 14 HE1 0.03 -0.01 0.02 -0.04 10.20 10.19 2jqcA4 TRP 14 HE3 0.02 0.01 -0.09 -0.04 7.59 7.49 2jqcA4 TRP 14 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.42 2jqcA4 TRP 14 HZ3 0.01 -0.02 -0.01 -0.04 7.13 7.07 2jqcA4 TRP 14 HH2 0.01 -0.01 0.01 -0.04 7.19 7.15 2jqcA4 THR 15 H 0.08 0.19 -0.35 -0.55 8.28 7.64 2jqcA4 THR 15 HA -0.05 0.10 0.33 -0.75 4.39 4.01 2jqcA4 THR 15 HB -0.00 0.14 0.09 -0.04 4.32 4.51 2jqcA4 THR 15 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.19