============================================================================= 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 -3.812 -3.866 -3.640 -99.200 -91.000 TRP6 2 1.020 -3.240 -6.176 -3.321 -99.200 -91.000 TYR 4 0.840 4.763 -4.323 -13.212 -99.200 -91.000 HIS 5 0.900 2.104 -9.181 -10.477 -99.200 -91.000 HIS 7 0.900 3.583 -10.822 -16.346 -99.200 -91.000 PHE 12 1.000 3.067 -22.596 -23.244 -99.200 -91.000 TRP 13 1.040 9.024 -21.935 -24.585 -99.200 -91.000 TRP6 13 1.020 9.643 -22.585 -26.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqcA12 ASP 1 HA -0.09 -0.07 0.17 -0.75 4.63 3.89 2jqcA12 ASP 1 HB2 -0.05 -0.01 -0.01 -0.04 2.71 2.59 2jqcA12 ASP 1 HB3 -0.08 0.01 0.04 -0.04 2.70 2.62 2jqcA12 TRP 2 H 0.10 0.12 0.02 -0.55 7.97 7.67 2jqcA12 TRP 2 HA 0.01 0.11 0.53 -0.75 4.62 4.52 2jqcA12 TRP 2 HB2 0.01 -0.04 0.20 -0.04 3.23 3.37 2jqcA12 TRP 2 HB3 0.01 0.03 0.12 -0.04 3.23 3.35 2jqcA12 TRP 2 HD1 0.00 -0.02 0.05 -0.04 7.22 7.21 2jqcA12 TRP 2 HE1 -0.00 -0.01 -0.00 -0.04 10.20 10.14 2jqcA12 TRP 2 HE3 -0.03 0.04 0.01 -0.04 7.59 7.57 2jqcA12 TRP 2 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.36 2jqcA12 TRP 2 HZ3 -0.04 -0.02 -0.01 -0.04 7.13 7.02 2jqcA12 TRP 2 HH2 -0.02 -0.02 -0.01 -0.04 7.19 7.10 2jqcA12 GLU 3 H 0.08 0.41 0.09 -0.55 8.60 8.64 2jqcA12 GLU 3 HA 0.14 0.07 0.58 -0.75 4.29 4.33 2jqcA12 GLU 3 HB2 0.11 -0.07 0.09 -0.04 2.09 2.19 2jqcA12 GLU 3 HB3 0.07 0.01 0.04 -0.04 1.99 2.07 2jqcA12 GLU 3 HG2 0.03 0.12 0.05 -0.04 2.34 2.50 2jqcA12 GLU 3 HG3 0.09 -0.00 -0.35 -0.04 2.34 2.04 2jqcA12 TYR 4 H 0.23 0.10 0.09 -0.55 8.29 8.17 2jqcA12 TYR 4 HA 0.16 0.05 0.55 -0.75 4.56 4.57 2jqcA12 TYR 4 HB2 0.07 -0.01 0.12 -0.04 3.06 3.20 2jqcA12 TYR 4 HB3 0.06 -0.03 0.18 -0.04 2.98 3.15 2jqcA12 TYR 4 HD2 0.07 -0.05 0.01 -0.04 7.15 7.14 2jqcA12 TYR 4 HE2 -0.00 -0.04 0.01 -0.04 6.85 6.78 2jqcA12 HIS 5 H 0.17 0.16 0.20 -0.55 8.41 8.38 2jqcA12 HIS 5 HA -0.09 0.08 0.44 -0.75 4.63 4.31 2jqcA12 HIS 5 HB2 -0.03 -0.02 0.03 -0.04 3.26 3.20 2jqcA12 HIS 5 HB3 0.02 0.08 0.08 -0.04 3.20 3.33 2jqcA12 HIS 5 HD2 -0.14 -0.03 0.07 -0.04 6.97 6.82 2jqcA12 HIS 5 HE1 0.03 0.01 -0.04 -0.04 7.75 7.70 2jqcA12 ALA 6 H -0.09 0.13 0.06 -0.55 8.40 7.96 2jqcA12 ALA 6 HA -0.25 0.12 0.54 -0.75 4.34 4.00 2jqcA12 ALA 6 HB3 -0.06 0.00 0.12 -0.04 1.41 1.43 2jqcA12 HIS 7 H -0.58 0.40 0.11 -0.55 8.41 7.80 2jqcA12 HIS 7 HA -0.47 0.03 0.43 -0.75 4.63 3.87 2jqcA12 HIS 7 HB2 -0.39 -0.01 0.09 -0.04 3.26 2.90 2jqcA12 HIS 7 HB3 -0.13 -0.03 0.12 -0.04 3.20 3.12 2jqcA12 HIS 7 HD2 0.01 -0.07 -0.20 -0.04 6.97 6.67 2jqcA12 HIS 7 HE1 0.04 -0.05 0.00 -0.04 7.75 7.70 2jqcA12 PRO 8 HA -0.11 0.07 0.33 -0.51 4.44 4.22 2jqcA12 PRO 8 HB2 -0.10 0.06 0.03 -0.04 2.28 2.22 2jqcA12 PRO 8 HB3 -0.09 0.04 0.12 -0.04 2.02 2.05 2jqcA12 PRO 8 HG2 -0.35 0.00 0.05 -0.04 2.03 1.69 2jqcA12 PRO 8 HG3 -0.12 0.03 0.07 -0.04 2.03 1.97 2jqcA12 PRO 8 HD2 -0.67 0.05 0.21 -0.04 3.68 3.23 2jqcA12 PRO 8 HD3 -0.18 0.18 0.23 -0.04 3.65 3.84 2jqcA12 LYS 9 H -0.04 0.11 0.11 -0.55 8.42 8.05 2jqcA12 LYS 9 HA 0.03 0.23 0.45 -0.75 4.32 4.28 2jqcA12 LYS 9 HB2 0.01 0.09 0.07 -0.04 1.87 2.00 2jqcA12 LYS 9 HB3 0.02 -0.05 -0.01 -0.04 1.79 1.70 2jqcA12 LYS 9 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 2jqcA12 LYS 9 HG3 0.03 -0.16 0.05 -0.04 1.46 1.34 2jqcA12 LYS 9 HD2 0.05 0.06 0.04 -0.04 1.69 1.79 2jqcA12 LYS 9 HD3 0.02 0.04 0.00 -0.04 1.68 1.71 2jqcA12 LYS 9 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 2jqcA12 LYS 9 HE3 0.00 -0.00 0.01 -0.04 2.99 2.95 2jqcA12 ASN 11 H 0.08 0.17 0.12 -0.55 8.53 8.36 2jqcA12 ASN 11 HA 0.18 0.01 0.30 -0.75 4.76 4.49 2jqcA12 ASN 11 HB2 -0.01 0.02 0.06 -0.04 2.88 2.90 2jqcA12 ASN 11 HB3 0.03 -0.00 -0.15 -0.04 2.79 2.62 2jqcA12 ASN 11 HD21 -0.33 -0.00 0.06 -0.04 7.03 6.72 2jqcA12 ASN 11 HD22 -0.28 0.03 0.01 -0.04 7.74 7.46 2jqcA12 SER 12 H 0.12 0.37 0.60 -0.55 8.46 9.00 2jqcA12 SER 12 HA 0.12 0.08 0.39 -0.75 4.49 4.33 2jqcA12 SER 12 HB2 0.09 0.07 0.11 -0.04 3.95 4.17 2jqcA12 SER 12 HB3 0.06 0.01 0.15 -0.04 3.93 4.11 2jqcA12 PHE 13 H 0.37 0.11 -0.43 -0.55 8.34 7.84 2jqcA12 PHE 13 HA 0.03 0.09 0.49 -0.75 4.62 4.48 2jqcA12 PHE 13 HB2 0.06 -0.00 0.01 -0.04 3.15 3.18 2jqcA12 PHE 13 HB3 0.14 0.01 -0.05 -0.04 3.06 3.12 2jqcA12 PHE 13 HD2 -0.28 -0.00 -0.08 -0.04 7.28 6.88 2jqcA12 PHE 13 HE2 -0.20 0.00 -0.02 -0.04 7.38 7.12 2jqcA12 PHE 13 HZ -0.12 -0.00 -0.01 -0.04 7.32 7.15 2jqcA12 TRP 14 H 0.51 0.44 -0.29 -0.55 7.97 8.08 2jqcA12 TRP 14 HA -0.07 0.12 0.51 -0.75 4.62 4.42 2jqcA12 TRP 14 HB2 0.04 0.13 0.08 -0.04 3.23 3.44 2jqcA12 TRP 14 HB3 0.02 -0.01 0.11 -0.04 3.23 3.30 2jqcA12 TRP 14 HD1 0.17 -0.06 -0.01 -0.04 7.22 7.28 2jqcA12 TRP 14 HE1 0.12 -0.03 -0.02 -0.04 10.20 10.24 2jqcA12 TRP 14 HE3 0.03 0.02 0.03 -0.04 7.59 7.63 2jqcA12 TRP 14 HZ2 0.06 -0.01 -0.01 -0.04 7.44 7.44 2jqcA12 TRP 14 HZ3 0.03 -0.00 0.01 -0.04 7.13 7.13 2jqcA12 TRP 14 HH2 0.04 -0.01 -0.00 -0.04 7.19 7.18 2jqcA12 THR 15 H 0.11 0.26 -0.49 -0.55 8.28 7.61 2jqcA12 THR 15 HA 0.06 0.09 0.33 -0.75 4.39 4.12 2jqcA12 THR 15 HB 0.03 0.14 0.10 -0.04 4.32 4.54 2jqcA12 THR 15 HG23 0.02 -0.01 0.04 -0.04 1.22 1.22