============================================================================= 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 3.515 1.659 -1.657 -99.200 -91.000 TRP6 2 1.020 5.519 2.430 -2.730 -99.200 -91.000 TYR 4 0.840 1.076 9.576 -8.080 -99.200 -91.000 HIS 5 0.900 -0.749 5.932 -15.024 -99.200 -91.000 HIS 7 0.900 6.749 5.873 -12.540 -99.200 -91.000 TRP 12 1.040 22.744 15.091 -10.260 -99.200 -91.000 TRP6 12 1.020 25.140 15.169 -10.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqbA16 ASP 1 HA 0.11 -0.06 0.20 -0.75 4.63 4.13 2jqbA16 ASP 1 HB2 0.01 0.03 0.03 -0.04 2.71 2.74 2jqbA16 ASP 1 HB3 -0.08 -0.11 0.04 -0.04 2.70 2.52 2jqbA16 TRP 2 H -0.15 0.10 0.06 -0.55 7.97 7.44 2jqbA16 TRP 2 HA 0.07 0.24 0.74 -0.75 4.62 4.92 2jqbA16 TRP 2 HB2 0.03 -0.00 0.14 -0.04 3.23 3.36 2jqbA16 TRP 2 HB3 0.03 0.04 -0.06 -0.04 3.23 3.20 2jqbA16 TRP 2 HD1 0.02 0.01 -0.01 -0.04 7.22 7.21 2jqbA16 TRP 2 HE1 0.01 0.00 -0.01 -0.04 10.20 10.17 2jqbA16 TRP 2 HE3 0.03 0.00 0.06 -0.04 7.59 7.64 2jqbA16 TRP 2 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.40 2jqbA16 TRP 2 HZ3 0.02 -0.01 0.01 -0.04 7.13 7.11 2jqbA16 TRP 2 HH2 0.01 0.00 -0.01 -0.04 7.19 7.15 2jqbA16 GLU 3 H -0.08 0.13 -0.23 -0.55 8.60 7.87 2jqbA16 GLU 3 HA -0.27 0.02 0.48 -0.75 4.29 3.76 2jqbA16 GLU 3 HB2 -0.24 -0.06 0.09 -0.04 2.09 1.84 2jqbA16 GLU 3 HB3 -0.07 0.02 0.08 -0.04 1.99 1.97 2jqbA16 GLU 3 HG2 -0.05 0.16 -0.13 -0.04 2.34 2.29 2jqbA16 GLU 3 HG3 -0.14 -0.02 0.06 -0.04 2.34 2.20 2jqbA16 TYR 4 H 0.14 0.11 0.20 -0.55 8.29 8.19 2jqbA16 TYR 4 HA 0.06 0.18 0.73 -0.75 4.56 4.78 2jqbA16 TYR 4 HB2 0.12 0.11 0.03 -0.04 3.06 3.28 2jqbA16 TYR 4 HB3 0.08 -0.02 -0.15 -0.04 2.98 2.85 2jqbA16 TYR 4 HD2 0.06 0.06 -0.28 -0.04 7.15 6.95 2jqbA16 TYR 4 HE2 0.04 0.05 -0.02 -0.04 6.85 6.88 2jqbA16 HIS 5 H -0.48 0.06 0.05 -0.55 8.41 7.51 2jqbA16 HIS 5 HA -0.16 0.22 0.80 -0.75 4.63 4.73 2jqbA16 HIS 5 HB2 -0.33 0.01 0.08 -0.04 3.26 2.99 2jqbA16 HIS 5 HB3 -0.24 -0.00 0.11 -0.04 3.20 3.02 2jqbA16 HIS 5 HD2 -0.11 0.03 -0.10 -0.04 6.97 6.75 2jqbA16 HIS 5 HE1 -0.06 -0.01 -0.01 -0.04 7.75 7.64 2jqbA16 ALA 6 H -0.12 0.07 0.07 -0.55 8.40 7.87 2jqbA16 ALA 6 HA -0.17 0.19 0.57 -0.75 4.34 4.17 2jqbA16 ALA 6 HB3 0.06 0.01 0.14 -0.04 1.41 1.57 2jqbA16 HIS 7 H -0.66 0.40 -0.44 -0.55 8.41 7.16 2jqbA16 HIS 7 HA 0.18 0.01 0.38 -0.75 4.63 4.45 2jqbA16 HIS 7 HB2 0.08 0.11 -0.01 -0.04 3.26 3.40 2jqbA16 HIS 7 HB3 0.13 -0.08 -0.00 -0.04 3.20 3.21 2jqbA16 HIS 7 HD2 -0.00 -0.00 -0.06 -0.04 6.97 6.86 2jqbA16 HIS 7 HE1 -0.01 -0.06 0.02 -0.04 7.75 7.65 2jqbA16 PRO 8 HA 0.10 0.06 0.35 -0.51 4.44 4.44 2jqbA16 PRO 8 HB2 0.06 0.13 0.02 -0.04 2.28 2.45 2jqbA16 PRO 8 HB3 0.06 0.01 0.12 -0.04 2.02 2.17 2jqbA16 PRO 8 HG2 0.09 0.02 0.05 -0.04 2.03 2.15 2jqbA16 PRO 8 HG3 0.06 0.03 0.08 -0.04 2.03 2.15 2jqbA16 PRO 8 HD2 0.19 0.06 0.19 -0.04 3.68 4.09 2jqbA16 PRO 8 HD3 0.10 0.13 0.22 -0.04 3.65 4.05 2jqbA16 LYS 9 H 0.07 0.09 0.11 -0.55 8.42 8.14 2jqbA16 LYS 9 HA 0.05 0.22 0.57 -0.75 4.32 4.41 2jqbA16 LYS 9 HB2 0.06 -0.02 0.11 -0.04 1.87 1.99 2jqbA16 LYS 9 HB3 0.05 -0.02 0.05 -0.04 1.79 1.83 2jqbA16 LYS 9 HG2 0.06 0.03 -0.01 -0.04 1.46 1.50 2jqbA16 LYS 9 HG3 0.08 0.07 -0.07 -0.04 1.46 1.50 2jqbA16 LYS 9 HD2 0.06 -0.00 0.00 -0.04 1.69 1.70 2jqbA16 LYS 9 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.65 2jqbA16 LYS 9 HE2 0.05 0.00 -0.02 -0.04 2.99 2.98 2jqbA16 LYS 9 HE3 0.06 0.04 -0.02 -0.04 2.99 3.02 2jqbA16 ASN 11 H -0.01 0.17 0.03 -0.55 8.53 8.17 2jqbA16 ASN 11 HA 0.14 -0.00 0.26 -0.75 4.76 4.40 2jqbA16 ASN 11 HB2 -0.43 0.00 0.14 -0.04 2.88 2.55 2jqbA16 ASN 11 HB3 -0.18 0.01 0.10 -0.04 2.79 2.69 2jqbA16 ASN 11 HD21 -0.73 0.01 0.04 -0.04 7.03 6.30 2jqbA16 ASN 11 HD22 -0.22 0.02 -0.02 -0.04 7.74 7.47 2jqbA16 SER 12 H 0.10 0.25 -0.59 -0.55 8.46 7.68 2jqbA16 SER 12 HA 0.10 0.09 0.03 -0.75 4.49 3.96 2jqbA16 SER 12 HB2 0.07 -0.04 -0.09 -0.04 3.95 3.85 2jqbA16 SER 12 HB3 0.08 0.07 0.05 -0.04 3.93 4.09 2jqbA16 TRP 14 H 0.42 0.42 0.08 -0.55 7.97 8.34 2jqbA16 TRP 14 HA 0.01 -0.08 0.27 -0.75 4.62 4.06 2jqbA16 TRP 14 HB2 0.01 0.16 -0.02 -0.04 3.23 3.34 2jqbA16 TRP 14 HB3 0.01 -0.07 0.09 -0.04 3.23 3.21 2jqbA16 TRP 14 HD1 0.01 -0.03 0.02 -0.04 7.22 7.17 2jqbA16 TRP 14 HE1 0.00 -0.03 0.03 -0.04 10.20 10.16 2jqbA16 TRP 14 HE3 0.00 0.01 0.05 -0.04 7.59 7.61 2jqbA16 TRP 14 HZ2 0.00 -0.01 0.02 -0.04 7.44 7.41 2jqbA16 TRP 14 HZ3 0.00 -0.01 0.02 -0.04 7.13 7.10 2jqbA16 TRP 14 HH2 0.00 -0.01 0.01 -0.04 7.19 7.16 2jqbA16 THR 15 H 0.15 0.52 1.00 -0.55 8.28 9.40 2jqbA16 THR 15 HA 0.09 0.18 0.68 -0.75 4.39 4.59 2jqbA16 THR 15 HB 0.06 -0.02 0.07 -0.04 4.32 4.39 2jqbA16 THR 15 HG23 0.08 0.00 -0.11 -0.04 1.22 1.15