============================================================================= 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 -3.185 2.624 -5.969 -99.200 -91.000 TRP6 2 1.020 -2.507 4.637 -7.084 -99.200 -91.000 TYR 4 0.840 1.448 9.145 -7.181 -99.200 -91.000 HIS 5 0.900 -0.832 5.513 -13.940 -99.200 -91.000 HIS 7 0.900 7.369 5.969 -12.871 -99.200 -91.000 TRP 12 1.040 23.288 15.039 -10.663 -99.200 -91.000 TRP6 12 1.020 25.682 15.103 -10.755 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqbA7 ASP 1 HA 0.11 -0.06 0.15 -0.75 4.63 4.09 2jqbA7 ASP 1 HB2 0.12 -0.02 -0.00 -0.04 2.71 2.76 2jqbA7 ASP 1 HB3 0.07 -0.01 0.02 -0.04 2.70 2.74 2jqbA7 TRP 2 H 0.30 0.08 0.04 -0.55 7.97 7.85 2jqbA7 TRP 2 HA 0.04 0.08 0.61 -0.75 4.62 4.59 2jqbA7 TRP 2 HB2 0.04 -0.02 0.09 -0.04 3.23 3.30 2jqbA7 TRP 2 HB3 0.06 -0.04 0.13 -0.04 3.23 3.34 2jqbA7 TRP 2 HD1 0.02 -0.01 0.00 -0.04 7.22 7.19 2jqbA7 TRP 2 HE1 0.01 -0.03 -0.01 -0.04 10.20 10.14 2jqbA7 TRP 2 HE3 0.13 -0.07 -0.28 -0.04 7.59 7.33 2jqbA7 TRP 2 HZ2 -0.03 -0.03 -0.02 -0.04 7.44 7.32 2jqbA7 TRP 2 HZ3 -0.34 -0.13 -0.07 -0.04 7.13 6.55 2jqbA7 TRP 2 HH2 -0.21 -0.07 -0.02 -0.04 7.19 6.85 2jqbA7 GLU 3 H -0.28 0.18 0.21 -0.55 8.60 8.17 2jqbA7 GLU 3 HA -0.00 0.01 0.50 -0.75 4.29 4.05 2jqbA7 GLU 3 HB2 -0.11 0.05 0.11 -0.04 2.09 2.10 2jqbA7 GLU 3 HB3 -0.27 -0.01 0.13 -0.04 1.99 1.80 2jqbA7 GLU 3 HG2 -0.11 0.19 -0.05 -0.04 2.34 2.33 2jqbA7 GLU 3 HG3 -0.04 -0.07 0.07 -0.04 2.34 2.26 2jqbA7 TYR 4 H 0.14 0.07 0.12 -0.55 8.29 8.07 2jqbA7 TYR 4 HA 0.00 0.10 0.33 -0.75 4.56 4.24 2jqbA7 TYR 4 HB2 0.11 0.04 0.07 -0.04 3.06 3.24 2jqbA7 TYR 4 HB3 0.09 0.00 -0.23 -0.04 2.98 2.81 2jqbA7 TYR 4 HD2 0.26 0.06 -0.21 -0.04 7.15 7.22 2jqbA7 TYR 4 HE2 0.15 0.04 -0.01 -0.04 6.85 6.98 2jqbA7 HIS 5 H -0.28 0.04 0.05 -0.55 8.41 7.67 2jqbA7 HIS 5 HA -0.08 0.22 0.71 -0.75 4.63 4.73 2jqbA7 HIS 5 HB2 -0.17 -0.00 0.12 -0.04 3.26 3.17 2jqbA7 HIS 5 HB3 -0.09 -0.01 0.11 -0.04 3.20 3.18 2jqbA7 HIS 5 HD2 -0.17 0.04 -0.06 -0.04 6.97 6.74 2jqbA7 HIS 5 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 2jqbA7 ALA 6 H 0.13 0.06 0.05 -0.55 8.40 8.10 2jqbA7 ALA 6 HA -0.15 0.17 0.54 -0.75 4.34 4.14 2jqbA7 ALA 6 HB3 0.10 0.00 0.14 -0.04 1.41 1.62 2jqbA7 HIS 7 H -0.20 0.49 -0.33 -0.55 8.41 7.82 2jqbA7 HIS 7 HA 0.12 -0.03 0.31 -0.75 4.63 4.27 2jqbA7 HIS 7 HB2 0.03 0.09 0.00 -0.04 3.26 3.34 2jqbA7 HIS 7 HB3 0.05 -0.03 -0.03 -0.04 3.20 3.15 2jqbA7 HIS 7 HD2 0.01 0.15 -0.22 -0.04 6.97 6.87 2jqbA7 HIS 7 HE1 -0.05 -0.03 0.05 -0.04 7.75 7.67 2jqbA7 PRO 8 HA 0.04 0.05 0.40 -0.51 4.44 4.43 2jqbA7 PRO 8 HB2 0.04 0.12 0.02 -0.04 2.28 2.42 2jqbA7 PRO 8 HB3 0.02 0.00 0.12 -0.04 2.02 2.12 2jqbA7 PRO 8 HG2 0.05 0.03 0.04 -0.04 2.03 2.12 2jqbA7 PRO 8 HG3 0.02 0.02 0.07 -0.04 2.03 2.10 2jqbA7 PRO 8 HD2 0.14 0.07 0.19 -0.04 3.68 4.04 2jqbA7 PRO 8 HD3 0.04 0.11 0.19 -0.04 3.65 3.95 2jqbA7 LYS 9 H 0.05 0.08 0.11 -0.55 8.42 8.10 2jqbA7 LYS 9 HA 0.08 0.24 0.57 -0.75 4.32 4.45 2jqbA7 LYS 9 HB2 0.04 -0.02 0.12 -0.04 1.87 1.97 2jqbA7 LYS 9 HB3 0.05 -0.04 0.07 -0.04 1.79 1.83 2jqbA7 LYS 9 HG2 0.04 -0.01 0.00 -0.04 1.46 1.45 2jqbA7 LYS 9 HG3 0.05 0.03 0.00 -0.04 1.46 1.51 2jqbA7 LYS 9 HD2 0.06 0.12 -0.35 -0.04 1.69 1.49 2jqbA7 LYS 9 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.59 2jqbA7 LYS 9 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 2jqbA7 LYS 9 HE3 -0.03 0.07 -0.06 -0.04 2.99 2.93 2jqbA7 ASN 11 H -0.02 0.18 0.02 -0.55 8.53 8.16 2jqbA7 ASN 11 HA 0.13 -0.01 0.25 -0.75 4.76 4.38 2jqbA7 ASN 11 HB2 -0.32 -0.00 0.13 -0.04 2.88 2.65 2jqbA7 ASN 11 HB3 -0.16 0.02 0.10 -0.04 2.79 2.71 2jqbA7 ASN 11 HD21 -0.92 -0.00 0.04 -0.04 7.03 6.11 2jqbA7 ASN 11 HD22 -0.28 0.03 -0.02 -0.04 7.74 7.43 2jqbA7 SER 12 H 0.10 0.23 -0.44 -0.55 8.46 7.80 2jqbA7 SER 12 HA 0.09 0.10 0.08 -0.75 4.49 4.02 2jqbA7 SER 12 HB2 0.06 -0.03 -0.04 -0.04 3.95 3.90 2jqbA7 SER 12 HB3 0.07 0.05 0.04 -0.04 3.93 4.05 2jqbA7 TRP 14 H 0.40 0.44 0.10 -0.55 7.97 8.36 2jqbA7 TRP 14 HA 0.00 -0.07 0.28 -0.75 4.62 4.07 2jqbA7 TRP 14 HB2 0.00 0.17 -0.05 -0.04 3.23 3.32 2jqbA7 TRP 14 HB3 0.00 -0.05 0.09 -0.04 3.23 3.24 2jqbA7 TRP 14 HD1 0.00 -0.04 0.02 -0.04 7.22 7.17 2jqbA7 TRP 14 HE1 0.00 -0.03 0.03 -0.04 10.20 10.16 2jqbA7 TRP 14 HE3 0.00 0.02 0.05 -0.04 7.59 7.61 2jqbA7 TRP 14 HZ2 0.00 -0.01 0.02 -0.04 7.44 7.41 2jqbA7 TRP 14 HZ3 0.00 -0.00 0.02 -0.04 7.13 7.11 2jqbA7 TRP 14 HH2 0.00 -0.01 0.01 -0.04 7.19 7.16 2jqbA7 THR 15 H 0.13 0.47 1.29 -0.55 8.28 9.63 2jqbA7 THR 15 HA 0.09 0.09 0.40 -0.75 4.39 4.21 2jqbA7 THR 15 HB 0.05 -0.03 0.11 -0.04 4.32 4.40 2jqbA7 THR 15 HG23 0.07 -0.01 0.02 -0.04 1.22 1.26