============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 2 1.040 -3.497 3.539 -4.643 -99.200 -91.000 TRP6 2 1.020 -2.737 5.493 -5.816 -99.200 -91.000 TYR 4 0.840 2.010 9.120 -7.305 -99.200 -91.000 HIS 5 0.900 -0.439 5.491 -14.263 -99.200 -91.000 HIS 7 0.900 7.271 5.690 -12.339 -99.200 -91.000 TRP 12 1.040 23.210 15.357 -10.561 -99.200 -91.000 TRP6 12 1.020 25.606 15.439 -10.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqbA4 ASP 1 HA 0.11 -0.08 0.18 -0.75 4.63 4.09 2jqbA4 ASP 1 HB2 0.05 -0.01 -0.02 -0.04 2.71 2.69 2jqbA4 ASP 1 HB3 0.09 0.01 -0.14 -0.04 2.70 2.62 2jqbA4 TRP 2 H 0.29 0.10 0.02 -0.55 7.97 7.83 2jqbA4 TRP 2 HA 0.04 0.12 0.65 -0.75 4.62 4.68 2jqbA4 TRP 2 HB2 0.04 -0.02 0.10 -0.04 3.23 3.30 2jqbA4 TRP 2 HB3 0.06 -0.03 0.16 -0.04 3.23 3.37 2jqbA4 TRP 2 HD1 0.02 -0.00 -0.00 -0.04 7.22 7.19 2jqbA4 TRP 2 HE1 0.00 -0.02 -0.01 -0.04 10.20 10.13 2jqbA4 TRP 2 HE3 0.14 -0.05 -0.25 -0.04 7.59 7.39 2jqbA4 TRP 2 HZ2 -0.05 -0.02 -0.02 -0.04 7.44 7.31 2jqbA4 TRP 2 HZ3 -0.09 -0.10 -0.08 -0.04 7.13 6.81 2jqbA4 TRP 2 HH2 -0.17 -0.05 -0.02 -0.04 7.19 6.91 2jqbA4 GLU 3 H -0.18 0.26 0.18 -0.55 8.60 8.32 2jqbA4 GLU 3 HA 0.09 0.01 0.53 -0.75 4.29 4.17 2jqbA4 GLU 3 HB2 -0.03 0.04 0.07 -0.04 2.09 2.13 2jqbA4 GLU 3 HB3 -0.14 0.00 0.11 -0.04 1.99 1.93 2jqbA4 GLU 3 HG2 0.02 0.22 -0.01 -0.04 2.34 2.52 2jqbA4 GLU 3 HG3 0.05 -0.08 0.06 -0.04 2.34 2.33 2jqbA4 TYR 4 H 0.23 0.07 0.13 -0.55 8.29 8.16 2jqbA4 TYR 4 HA 0.03 0.11 0.47 -0.75 4.56 4.41 2jqbA4 TYR 4 HB2 0.15 0.05 0.08 -0.04 3.06 3.29 2jqbA4 TYR 4 HB3 0.09 -0.00 -0.15 -0.04 2.98 2.87 2jqbA4 TYR 4 HD2 0.25 0.02 -0.26 -0.04 7.15 7.11 2jqbA4 TYR 4 HE2 0.15 0.05 -0.03 -0.04 6.85 6.98 2jqbA4 HIS 5 H -0.29 0.03 0.05 -0.55 8.41 7.66 2jqbA4 HIS 5 HA -0.17 0.23 0.81 -0.75 4.63 4.75 2jqbA4 HIS 5 HB2 -0.30 0.01 0.08 -0.04 3.26 3.01 2jqbA4 HIS 5 HB3 -0.19 -0.02 0.11 -0.04 3.20 3.06 2jqbA4 HIS 5 HD2 -0.23 0.06 -0.08 -0.04 6.97 6.67 2jqbA4 HIS 5 HE1 -0.07 -0.01 -0.00 -0.04 7.75 7.63 2jqbA4 ALA 6 H 0.02 0.07 0.07 -0.55 8.40 8.02 2jqbA4 ALA 6 HA -0.15 0.19 0.56 -0.75 4.34 4.18 2jqbA4 ALA 6 HB3 0.09 0.01 0.14 -0.04 1.41 1.60 2jqbA4 HIS 7 H -0.64 0.42 -0.42 -0.55 8.41 7.23 2jqbA4 HIS 7 HA 0.11 -0.01 0.34 -0.75 4.63 4.32 2jqbA4 HIS 7 HB2 0.04 0.11 -0.02 -0.04 3.26 3.35 2jqbA4 HIS 7 HB3 0.10 -0.08 -0.02 -0.04 3.20 3.15 2jqbA4 HIS 7 HD2 0.01 0.00 -0.08 -0.04 6.97 6.85 2jqbA4 HIS 7 HE1 -0.01 -0.06 0.02 -0.04 7.75 7.65 2jqbA4 PRO 8 HA 0.07 0.06 0.33 -0.51 4.44 4.39 2jqbA4 PRO 8 HB2 0.03 0.11 0.04 -0.04 2.28 2.41 2jqbA4 PRO 8 HB3 0.01 0.01 0.12 -0.04 2.02 2.13 2jqbA4 PRO 8 HG2 0.03 0.03 0.04 -0.04 2.03 2.09 2jqbA4 PRO 8 HG3 -0.01 0.02 0.07 -0.04 2.03 2.08 2jqbA4 PRO 8 HD2 0.11 0.07 0.18 -0.04 3.68 3.99 2jqbA4 PRO 8 HD3 -0.01 0.12 0.21 -0.04 3.65 3.92 2jqbA4 LYS 9 H 0.05 0.09 0.11 -0.55 8.42 8.11 2jqbA4 LYS 9 HA 0.04 0.24 0.54 -0.75 4.32 4.39 2jqbA4 LYS 9 HB2 0.05 -0.02 0.11 -0.04 1.87 1.97 2jqbA4 LYS 9 HB3 0.04 -0.03 0.06 -0.04 1.79 1.83 2jqbA4 LYS 9 HG2 0.05 -0.01 -0.01 -0.04 1.46 1.46 2jqbA4 LYS 9 HG3 0.05 0.04 -0.02 -0.04 1.46 1.49 2jqbA4 LYS 9 HD2 0.10 0.13 -0.32 -0.04 1.69 1.56 2jqbA4 LYS 9 HD3 0.07 -0.05 -0.02 -0.04 1.68 1.64 2jqbA4 LYS 9 HE2 0.06 -0.05 -0.03 -0.04 2.99 2.93 2jqbA4 LYS 9 HE3 0.08 -0.00 -0.05 -0.04 2.99 2.97 2jqbA4 ASN 11 H -0.02 0.17 0.03 -0.55 8.53 8.16 2jqbA4 ASN 11 HA 0.14 -0.00 0.25 -0.75 4.76 4.39 2jqbA4 ASN 11 HB2 -0.47 0.00 0.13 -0.04 2.88 2.51 2jqbA4 ASN 11 HB3 -0.20 0.02 0.10 -0.04 2.79 2.66 2jqbA4 ASN 11 HD21 -0.68 0.01 0.03 -0.04 7.03 6.35 2jqbA4 ASN 11 HD22 -0.20 0.02 -0.03 -0.04 7.74 7.49 2jqbA4 SER 12 H 0.10 0.24 -0.51 -0.55 8.46 7.74 2jqbA4 SER 12 HA 0.09 0.08 0.07 -0.75 4.49 3.98 2jqbA4 SER 12 HB2 0.06 -0.04 -0.06 -0.04 3.95 3.87 2jqbA4 SER 12 HB3 0.07 0.06 0.04 -0.04 3.93 4.07 2jqbA4 TRP 14 H 0.41 0.40 0.06 -0.55 7.97 8.30 2jqbA4 TRP 14 HA 0.00 -0.08 0.27 -0.75 4.62 4.05 2jqbA4 TRP 14 HB2 0.00 0.16 -0.04 -0.04 3.23 3.32 2jqbA4 TRP 14 HB3 0.00 -0.07 0.10 -0.04 3.23 3.23 2jqbA4 TRP 14 HD1 0.00 -0.05 0.01 -0.04 7.22 7.14 2jqbA4 TRP 14 HE1 0.00 -0.03 0.03 -0.04 10.20 10.15 2jqbA4 TRP 14 HE3 0.00 0.01 0.05 -0.04 7.59 7.61 2jqbA4 TRP 14 HZ2 0.00 -0.01 0.02 -0.04 7.44 7.40 2jqbA4 TRP 14 HZ3 0.00 -0.01 0.02 -0.04 7.13 7.10 2jqbA4 TRP 14 HH2 0.00 -0.01 0.01 -0.04 7.19 7.15 2jqbA4 THR 15 H 0.13 0.49 1.23 -0.55 8.28 9.58 2jqbA4 THR 15 HA 0.08 0.12 0.49 -0.75 4.39 4.32 2jqbA4 THR 15 HB 0.12 0.08 -0.36 -0.04 4.32 4.11 2jqbA4 THR 15 HG23 0.08 0.00 -0.08 -0.04 1.22 1.18