============================================================================= 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 3.825 1.629 -1.889 -99.200 -91.000 TRP6 2 1.020 5.794 2.099 -3.178 -99.200 -91.000 TYR 4 0.840 1.220 9.680 -8.261 -99.200 -91.000 HIS 5 0.900 -0.617 5.955 -15.262 -99.200 -91.000 HIS 7 0.900 6.831 5.743 -12.555 -99.200 -91.000 TRP 12 1.040 22.856 15.065 -10.260 -99.200 -91.000 TRP6 12 1.020 25.252 15.124 -10.208 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqbA18 ASP 1 HA 0.10 -0.05 0.21 -0.75 4.63 4.13 2jqbA18 ASP 1 HB2 -0.05 0.02 0.03 -0.04 2.71 2.67 2jqbA18 ASP 1 HB3 -0.16 -0.05 0.01 -0.04 2.70 2.46 2jqbA18 TRP 2 H 0.04 0.10 0.05 -0.55 7.97 7.62 2jqbA18 TRP 2 HA 0.07 0.18 0.44 -0.75 4.62 4.55 2jqbA18 TRP 2 HB2 0.03 0.00 0.15 -0.04 3.23 3.38 2jqbA18 TRP 2 HB3 0.03 0.01 0.05 -0.04 3.23 3.28 2jqbA18 TRP 2 HD1 0.02 0.00 0.05 -0.04 7.22 7.25 2jqbA18 TRP 2 HE1 0.01 0.00 0.00 -0.04 10.20 10.18 2jqbA18 TRP 2 HE3 0.03 0.00 0.06 -0.04 7.59 7.65 2jqbA18 TRP 2 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.39 2jqbA18 TRP 2 HZ3 0.02 -0.00 0.01 -0.04 7.13 7.11 2jqbA18 TRP 2 HH2 0.00 0.00 -0.01 -0.04 7.19 7.14 2jqbA18 GLU 3 H -0.07 0.28 -0.82 -0.55 8.60 7.44 2jqbA18 GLU 3 HA -0.24 0.00 0.45 -0.75 4.29 3.75 2jqbA18 GLU 3 HB2 -0.25 -0.07 0.01 -0.04 2.09 1.75 2jqbA18 GLU 3 HB3 -0.07 0.05 0.05 -0.04 1.99 1.97 2jqbA18 GLU 3 HG2 -0.04 0.13 -0.14 -0.04 2.34 2.24 2jqbA18 GLU 3 HG3 -0.14 -0.03 0.04 -0.04 2.34 2.17 2jqbA18 TYR 4 H 0.17 0.12 0.20 -0.55 8.29 8.23 2jqbA18 TYR 4 HA 0.06 0.19 0.75 -0.75 4.56 4.81 2jqbA18 TYR 4 HB2 0.13 0.11 0.01 -0.04 3.06 3.27 2jqbA18 TYR 4 HB3 0.09 -0.03 -0.16 -0.04 2.98 2.83 2jqbA18 TYR 4 HD2 0.06 0.06 -0.27 -0.04 7.15 6.95 2jqbA18 TYR 4 HE2 0.04 0.04 -0.02 -0.04 6.85 6.87 2jqbA18 HIS 5 H -0.40 0.06 0.06 -0.55 8.41 7.59 2jqbA18 HIS 5 HA -0.15 0.21 0.80 -0.75 4.63 4.74 2jqbA18 HIS 5 HB2 -0.30 0.01 0.09 -0.04 3.26 3.02 2jqbA18 HIS 5 HB3 -0.21 -0.01 0.11 -0.04 3.20 3.05 2jqbA18 HIS 5 HD2 -0.11 0.03 -0.09 -0.04 6.97 6.76 2jqbA18 HIS 5 HE1 -0.05 -0.01 -0.00 -0.04 7.75 7.64 2jqbA18 ALA 6 H -0.06 0.07 0.07 -0.55 8.40 7.93 2jqbA18 ALA 6 HA -0.16 0.19 0.58 -0.75 4.34 4.19 2jqbA18 ALA 6 HB3 0.06 0.01 0.13 -0.04 1.41 1.57 2jqbA18 HIS 7 H -0.68 0.39 -0.45 -0.55 8.41 7.13 2jqbA18 HIS 7 HA 0.17 0.01 0.36 -0.75 4.63 4.42 2jqbA18 HIS 7 HB2 0.09 0.10 -0.01 -0.04 3.26 3.41 2jqbA18 HIS 7 HB3 0.15 -0.07 0.00 -0.04 3.20 3.23 2jqbA18 HIS 7 HD2 0.02 0.01 -0.06 -0.04 6.97 6.89 2jqbA18 HIS 7 HE1 -0.00 -0.06 0.03 -0.04 7.75 7.66 2jqbA18 PRO 8 HA 0.09 0.06 0.31 -0.51 4.44 4.39 2jqbA18 PRO 8 HB2 0.06 0.10 0.04 -0.04 2.28 2.43 2jqbA18 PRO 8 HB3 0.04 0.02 0.12 -0.04 2.02 2.16 2jqbA18 PRO 8 HG2 0.08 0.03 0.04 -0.04 2.03 2.14 2jqbA18 PRO 8 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 2jqbA18 PRO 8 HD2 0.19 0.07 0.19 -0.04 3.68 4.09 2jqbA18 PRO 8 HD3 0.07 0.13 0.21 -0.04 3.65 4.02 2jqbA18 LYS 9 H 0.07 0.09 0.11 -0.55 8.42 8.14 2jqbA18 LYS 9 HA 0.06 0.24 0.56 -0.75 4.32 4.42 2jqbA18 LYS 9 HB2 0.06 -0.02 0.10 -0.04 1.87 1.97 2jqbA18 LYS 9 HB3 0.05 -0.03 0.04 -0.04 1.79 1.82 2jqbA18 LYS 9 HG2 0.06 -0.01 -0.02 -0.04 1.46 1.45 2jqbA18 LYS 9 HG3 0.06 0.04 -0.02 -0.04 1.46 1.49 2jqbA18 LYS 9 HD2 0.12 0.13 -0.34 -0.04 1.69 1.56 2jqbA18 LYS 9 HD3 0.08 -0.05 -0.03 -0.04 1.68 1.64 2jqbA18 LYS 9 HE2 0.06 -0.05 -0.03 -0.04 2.99 2.93 2jqbA18 LYS 9 HE3 0.09 -0.01 -0.06 -0.04 2.99 2.97 2jqbA18 ASN 11 H -0.01 0.17 0.03 -0.55 8.53 8.18 2jqbA18 ASN 11 HA 0.15 -0.00 0.26 -0.75 4.76 4.41 2jqbA18 ASN 11 HB2 -0.48 0.00 0.13 -0.04 2.88 2.50 2jqbA18 ASN 11 HB3 -0.20 0.01 0.10 -0.04 2.79 2.66 2jqbA18 ASN 11 HD21 -0.59 0.01 0.03 -0.04 7.03 6.44 2jqbA18 ASN 11 HD22 -0.17 0.02 -0.03 -0.04 7.74 7.51 2jqbA18 SER 12 H 0.11 0.25 -0.56 -0.55 8.46 7.71 2jqbA18 SER 12 HA 0.10 0.08 0.06 -0.75 4.49 3.97 2jqbA18 SER 12 HB2 0.07 -0.03 -0.07 -0.04 3.95 3.89 2jqbA18 SER 12 HB3 0.08 0.06 0.06 -0.04 3.93 4.09 2jqbA18 TRP 14 H 0.41 0.40 0.05 -0.55 7.97 8.29 2jqbA18 TRP 14 HA 0.00 -0.09 0.27 -0.75 4.62 4.05 2jqbA18 TRP 14 HB2 0.01 0.17 -0.04 -0.04 3.23 3.33 2jqbA18 TRP 14 HB3 0.00 -0.07 0.10 -0.04 3.23 3.23 2jqbA18 TRP 14 HD1 0.01 -0.05 0.00 -0.04 7.22 7.13 2jqbA18 TRP 14 HE1 0.00 -0.03 0.03 -0.04 10.20 10.16 2jqbA18 TRP 14 HE3 0.00 0.01 0.05 -0.04 7.59 7.61 2jqbA18 TRP 14 HZ2 0.00 -0.01 0.02 -0.04 7.44 7.41 2jqbA18 TRP 14 HZ3 0.00 -0.01 0.02 -0.04 7.13 7.10 2jqbA18 TRP 14 HH2 0.00 -0.01 0.01 -0.04 7.19 7.16 2jqbA18 THR 15 H 0.13 0.52 1.19 -0.55 8.28 9.57 2jqbA18 THR 15 HA 0.08 0.12 0.50 -0.75 4.39 4.34 2jqbA18 THR 15 HB 0.12 0.07 -0.37 -0.04 4.32 4.09 2jqbA18 THR 15 HG23 0.08 0.01 -0.06 -0.04 1.22 1.21