============================================================================= 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 3.475 2.033 -1.590 -99.200 -91.000 TRP6 2 1.020 5.471 2.743 -2.717 -99.200 -91.000 TYR 4 0.840 1.137 9.675 -8.162 -99.200 -91.000 HIS 5 0.900 -0.933 6.219 -15.189 -99.200 -91.000 HIS 7 0.900 6.499 5.733 -12.564 -99.200 -91.000 TRP 12 1.040 22.858 14.973 -9.807 -99.200 -91.000 TRP6 12 1.020 25.195 15.383 -9.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqbA19 ASP 1 HA 0.08 -0.05 0.21 -0.75 4.63 4.12 2jqbA19 ASP 1 HB2 -0.08 0.01 0.02 -0.04 2.71 2.63 2jqbA19 ASP 1 HB3 -0.21 -0.05 0.01 -0.04 2.70 2.41 2jqbA19 TRP 2 H -0.01 0.10 0.05 -0.55 7.97 7.57 2jqbA19 TRP 2 HA 0.07 0.17 0.38 -0.75 4.62 4.49 2jqbA19 TRP 2 HB2 0.04 0.00 0.15 -0.04 3.23 3.38 2jqbA19 TRP 2 HB3 0.03 0.01 0.06 -0.04 3.23 3.29 2jqbA19 TRP 2 HD1 0.02 0.00 0.05 -0.04 7.22 7.26 2jqbA19 TRP 2 HE1 0.01 0.00 0.00 -0.04 10.20 10.18 2jqbA19 TRP 2 HE3 0.03 0.00 0.05 -0.04 7.59 7.64 2jqbA19 TRP 2 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.39 2jqbA19 TRP 2 HZ3 0.02 -0.01 0.00 -0.04 7.13 7.10 2jqbA19 TRP 2 HH2 0.00 0.00 -0.01 -0.04 7.19 7.15 2jqbA19 GLU 3 H -0.07 0.35 -0.81 -0.55 8.60 7.52 2jqbA19 GLU 3 HA -0.21 -0.02 0.42 -0.75 4.29 3.73 2jqbA19 GLU 3 HB2 -0.23 -0.07 0.01 -0.04 2.09 1.76 2jqbA19 GLU 3 HB3 -0.06 0.06 0.04 -0.04 1.99 1.98 2jqbA19 GLU 3 HG2 -0.08 -0.03 -0.02 -0.04 2.34 2.17 2jqbA19 GLU 3 HG3 -0.02 0.18 -0.10 -0.04 2.34 2.36 2jqbA19 TYR 4 H 0.19 0.09 0.19 -0.55 8.29 8.20 2jqbA19 TYR 4 HA 0.08 0.19 0.74 -0.75 4.56 4.81 2jqbA19 TYR 4 HB2 0.15 0.10 0.03 -0.04 3.06 3.30 2jqbA19 TYR 4 HB3 0.09 -0.04 -0.16 -0.04 2.98 2.83 2jqbA19 TYR 4 HD2 0.07 0.06 -0.27 -0.04 7.15 6.96 2jqbA19 TYR 4 HE2 0.05 0.04 -0.02 -0.04 6.85 6.88 2jqbA19 HIS 5 H -0.41 0.06 0.06 -0.55 8.41 7.58 2jqbA19 HIS 5 HA -0.15 0.22 0.80 -0.75 4.63 4.74 2jqbA19 HIS 5 HB2 -0.31 0.01 0.10 -0.04 3.26 3.03 2jqbA19 HIS 5 HB3 -0.21 -0.01 0.11 -0.04 3.20 3.05 2jqbA19 HIS 5 HD2 -0.10 0.03 -0.08 -0.04 6.97 6.78 2jqbA19 HIS 5 HE1 -0.05 -0.01 -0.00 -0.04 7.75 7.65 2jqbA19 ALA 6 H -0.05 0.07 0.07 -0.55 8.40 7.94 2jqbA19 ALA 6 HA -0.16 0.20 0.59 -0.75 4.34 4.22 2jqbA19 ALA 6 HB3 0.07 0.01 0.13 -0.04 1.41 1.57 2jqbA19 HIS 7 H -0.72 0.37 -0.46 -0.55 8.41 7.06 2jqbA19 HIS 7 HA 0.16 0.02 0.40 -0.75 4.63 4.46 2jqbA19 HIS 7 HB2 0.08 0.10 -0.01 -0.04 3.26 3.39 2jqbA19 HIS 7 HB3 0.14 -0.07 0.01 -0.04 3.20 3.23 2jqbA19 HIS 7 HD2 0.02 0.01 -0.08 -0.04 6.97 6.88 2jqbA19 HIS 7 HE1 -0.01 -0.06 0.03 -0.04 7.75 7.67 2jqbA19 PRO 8 HA 0.09 0.04 0.26 -0.51 4.44 4.33 2jqbA19 PRO 8 HB2 0.06 0.13 0.03 -0.04 2.28 2.45 2jqbA19 PRO 8 HB3 0.05 0.01 0.12 -0.04 2.02 2.15 2jqbA19 PRO 8 HG2 0.09 0.03 0.05 -0.04 2.03 2.16 2jqbA19 PRO 8 HG3 0.05 0.03 0.08 -0.04 2.03 2.15 2jqbA19 PRO 8 HD2 0.19 0.07 0.18 -0.04 3.68 4.08 2jqbA19 PRO 8 HD3 0.08 0.12 0.22 -0.04 3.65 4.03 2jqbA19 LYS 9 H 0.07 0.07 0.10 -0.55 8.42 8.11 2jqbA19 LYS 9 HA 0.07 0.21 0.51 -0.75 4.32 4.36 2jqbA19 LYS 9 HB2 0.06 -0.02 0.12 -0.04 1.87 1.99 2jqbA19 LYS 9 HB3 0.06 -0.04 0.05 -0.04 1.79 1.82 2jqbA19 LYS 9 HG2 0.06 -0.00 0.01 -0.04 1.46 1.48 2jqbA19 LYS 9 HG3 0.06 0.04 0.01 -0.04 1.46 1.53 2jqbA19 LYS 9 HD2 0.07 -0.05 0.00 -0.04 1.69 1.67 2jqbA19 LYS 9 HD3 0.06 0.01 -0.02 -0.04 1.68 1.68 2jqbA19 LYS 9 HE2 0.12 0.00 -0.52 -0.04 2.99 2.55 2jqbA19 LYS 9 HE3 0.11 0.18 -0.10 -0.04 2.99 3.14 2jqbA19 ASN 11 H 0.03 0.18 0.02 -0.55 8.53 8.21 2jqbA19 ASN 11 HA 0.19 -0.00 0.25 -0.75 4.76 4.44 2jqbA19 ASN 11 HB2 -0.16 -0.00 0.13 -0.04 2.88 2.80 2jqbA19 ASN 11 HB3 -0.10 0.02 0.10 -0.04 2.79 2.77 2jqbA19 ASN 11 HD21 -0.28 0.01 0.02 -0.04 7.03 6.73 2jqbA19 ASN 11 HD22 -0.06 0.03 -0.04 -0.04 7.74 7.63 2jqbA19 SER 12 H 0.12 0.26 -0.51 -0.55 8.46 7.78 2jqbA19 SER 12 HA 0.10 0.09 0.09 -0.75 4.49 4.02 2jqbA19 SER 12 HB2 0.07 -0.01 -0.06 -0.04 3.95 3.91 2jqbA19 SER 12 HB3 0.07 0.06 0.05 -0.04 3.93 4.07 2jqbA19 TRP 14 H 0.34 0.41 0.08 -0.55 7.97 8.25 2jqbA19 TRP 14 HA 0.00 -0.06 0.28 -0.75 4.62 4.09 2jqbA19 TRP 14 HB2 0.01 0.17 -0.01 -0.04 3.23 3.36 2jqbA19 TRP 14 HB3 0.00 -0.04 0.08 -0.04 3.23 3.24 2jqbA19 TRP 14 HD1 0.01 -0.07 -0.01 -0.04 7.22 7.11 2jqbA19 TRP 14 HE1 0.00 -0.02 0.02 -0.04 10.20 10.15 2jqbA19 TRP 14 HE3 0.00 0.02 0.05 -0.04 7.59 7.62 2jqbA19 TRP 14 HZ2 0.00 -0.01 0.01 -0.04 7.44 7.40 2jqbA19 TRP 14 HZ3 0.00 -0.00 0.02 -0.04 7.13 7.11 2jqbA19 TRP 14 HH2 0.00 -0.01 0.01 -0.04 7.19 7.16 2jqbA19 THR 15 H 0.14 0.43 -0.21 -0.55 8.28 8.09 2jqbA19 THR 15 HA 0.10 0.10 0.38 -0.75 4.39 4.21 2jqbA19 THR 15 HB 0.06 0.09 0.16 -0.04 4.32 4.59 2jqbA19 THR 15 HG23 0.05 -0.01 0.04 -0.04 1.22 1.25