============================================================================= 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 -3.336 2.960 -5.068 -99.200 -91.000 TRP6 2 1.020 -2.753 4.825 -6.463 -99.200 -91.000 TYR 4 0.840 1.542 9.027 -7.270 -99.200 -91.000 HIS 5 0.900 -0.609 5.571 -14.298 -99.200 -91.000 HIS 7 0.900 7.044 5.688 -12.413 -99.200 -91.000 TRP 12 1.040 23.176 15.258 -10.401 -99.200 -91.000 TRP6 12 1.020 25.564 15.425 -10.269 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqbA5 ASP 1 HA 0.12 -0.09 0.19 -0.75 4.63 4.09 2jqbA5 ASP 1 HB2 0.06 -0.01 0.02 -0.04 2.71 2.74 2jqbA5 ASP 1 HB3 0.06 -0.02 -0.01 -0.04 2.70 2.69 2jqbA5 TRP 2 H 0.30 0.08 0.04 -0.55 7.97 7.85 2jqbA5 TRP 2 HA 0.04 0.08 0.58 -0.75 4.62 4.57 2jqbA5 TRP 2 HB2 0.04 -0.01 0.10 -0.04 3.23 3.31 2jqbA5 TRP 2 HB3 0.07 -0.04 0.13 -0.04 3.23 3.36 2jqbA5 TRP 2 HD1 0.02 -0.01 0.00 -0.04 7.22 7.20 2jqbA5 TRP 2 HE1 0.01 -0.02 -0.01 -0.04 10.20 10.14 2jqbA5 TRP 2 HE3 0.17 -0.07 -0.32 -0.04 7.59 7.33 2jqbA5 TRP 2 HZ2 -0.04 -0.02 -0.02 -0.04 7.44 7.32 2jqbA5 TRP 2 HZ3 -0.27 -0.14 -0.07 -0.04 7.13 6.61 2jqbA5 TRP 2 HH2 -0.18 -0.06 -0.02 -0.04 7.19 6.90 2jqbA5 GLU 3 H -0.26 0.19 0.22 -0.55 8.60 8.20 2jqbA5 GLU 3 HA 0.05 0.01 0.46 -0.75 4.29 4.05 2jqbA5 GLU 3 HB2 -0.08 0.06 0.11 -0.04 2.09 2.14 2jqbA5 GLU 3 HB3 -0.22 -0.02 0.14 -0.04 1.99 1.85 2jqbA5 GLU 3 HG2 -0.03 0.22 -0.05 -0.04 2.34 2.44 2jqbA5 GLU 3 HG3 0.01 -0.07 0.06 -0.04 2.34 2.31 2jqbA5 TYR 4 H 0.22 0.07 0.14 -0.55 8.29 8.18 2jqbA5 TYR 4 HA 0.13 0.11 0.43 -0.75 4.56 4.48 2jqbA5 TYR 4 HB2 0.16 0.05 0.08 -0.04 3.06 3.31 2jqbA5 TYR 4 HB3 0.10 -0.01 -0.18 -0.04 2.98 2.85 2jqbA5 TYR 4 HD2 0.27 0.04 -0.23 -0.04 7.15 7.18 2jqbA5 TYR 4 HE2 0.11 0.04 -0.02 -0.04 6.85 6.95 2jqbA5 HIS 5 H -0.29 0.03 0.06 -0.55 8.41 7.67 2jqbA5 HIS 5 HA -0.18 0.23 0.77 -0.75 4.63 4.70 2jqbA5 HIS 5 HB2 -0.25 0.00 0.11 -0.04 3.26 3.09 2jqbA5 HIS 5 HB3 -0.16 -0.01 0.11 -0.04 3.20 3.09 2jqbA5 HIS 5 HD2 -0.21 0.05 -0.06 -0.04 6.97 6.70 2jqbA5 HIS 5 HE1 -0.05 -0.01 -0.00 -0.04 7.75 7.64 2jqbA5 ALA 6 H 0.04 0.06 0.07 -0.55 8.40 8.03 2jqbA5 ALA 6 HA -0.15 0.19 0.56 -0.75 4.34 4.19 2jqbA5 ALA 6 HB3 0.11 0.00 0.14 -0.04 1.41 1.61 2jqbA5 HIS 7 H -0.65 0.43 -0.45 -0.55 8.41 7.20 2jqbA5 HIS 7 HA 0.12 -0.01 0.36 -0.75 4.63 4.35 2jqbA5 HIS 7 HB2 0.04 0.10 -0.02 -0.04 3.26 3.35 2jqbA5 HIS 7 HB3 0.10 -0.08 -0.02 -0.04 3.20 3.16 2jqbA5 HIS 7 HD2 -0.01 0.03 -0.07 -0.04 6.97 6.88 2jqbA5 HIS 7 HE1 -0.01 -0.07 0.02 -0.04 7.75 7.65 2jqbA5 PRO 8 HA 0.08 0.06 0.31 -0.51 4.44 4.38 2jqbA5 PRO 8 HB2 0.04 0.11 0.03 -0.04 2.28 2.42 2jqbA5 PRO 8 HB3 0.03 0.01 0.12 -0.04 2.02 2.14 2jqbA5 PRO 8 HG2 0.04 0.04 0.04 -0.04 2.03 2.10 2jqbA5 PRO 8 HG3 0.01 0.02 0.07 -0.04 2.03 2.10 2jqbA5 PRO 8 HD2 0.13 0.07 0.18 -0.04 3.68 4.02 2jqbA5 PRO 8 HD3 0.04 0.12 0.21 -0.04 3.65 3.97 2jqbA5 LYS 9 H 0.06 0.08 0.10 -0.55 8.42 8.11 2jqbA5 LYS 9 HA 0.05 0.23 0.54 -0.75 4.32 4.39 2jqbA5 LYS 9 HB2 0.05 -0.02 0.12 -0.04 1.87 1.98 2jqbA5 LYS 9 HB3 0.05 -0.03 0.08 -0.04 1.79 1.84 2jqbA5 LYS 9 HG2 0.05 -0.01 0.00 -0.04 1.46 1.46 2jqbA5 LYS 9 HG3 0.05 0.04 -0.01 -0.04 1.46 1.50 2jqbA5 LYS 9 HD2 0.11 0.14 -0.31 -0.04 1.69 1.58 2jqbA5 LYS 9 HD3 0.07 -0.04 -0.02 -0.04 1.68 1.64 2jqbA5 LYS 9 HE2 0.06 -0.05 -0.03 -0.04 2.99 2.93 2jqbA5 LYS 9 HE3 0.08 -0.00 -0.05 -0.04 2.99 2.98 2jqbA5 ASN 11 H -0.01 0.17 0.03 -0.55 8.53 8.18 2jqbA5 ASN 11 HA 0.16 0.00 0.25 -0.75 4.76 4.42 2jqbA5 ASN 11 HB2 -0.37 0.00 0.14 -0.04 2.88 2.61 2jqbA5 ASN 11 HB3 -0.16 0.02 0.10 -0.04 2.79 2.71 2jqbA5 ASN 11 HD21 -0.56 0.01 0.03 -0.04 7.03 6.47 2jqbA5 ASN 11 HD22 -0.17 0.02 -0.03 -0.04 7.74 7.52 2jqbA5 SER 12 H 0.10 0.24 -0.48 -0.55 8.46 7.77 2jqbA5 SER 12 HA 0.10 0.08 0.10 -0.75 4.49 4.02 2jqbA5 SER 12 HB2 0.07 -0.05 -0.04 -0.04 3.95 3.89 2jqbA5 SER 12 HB3 0.07 0.07 0.04 -0.04 3.93 4.07 2jqbA5 TRP 14 H 0.40 0.39 0.08 -0.55 7.97 8.29 2jqbA5 TRP 14 HA 0.00 -0.08 0.28 -0.75 4.62 4.07 2jqbA5 TRP 14 HB2 0.00 0.15 -0.01 -0.04 3.23 3.33 2jqbA5 TRP 14 HB3 0.00 -0.06 0.08 -0.04 3.23 3.21 2jqbA5 TRP 14 HD1 0.00 -0.05 0.02 -0.04 7.22 7.15 2jqbA5 TRP 14 HE1 0.00 -0.03 0.03 -0.04 10.20 10.15 2jqbA5 TRP 14 HE3 0.00 0.01 0.05 -0.04 7.59 7.61 2jqbA5 TRP 14 HZ2 0.00 -0.01 0.02 -0.04 7.44 7.40 2jqbA5 TRP 14 HZ3 0.00 -0.01 0.02 -0.04 7.13 7.10 2jqbA5 TRP 14 HH2 0.00 -0.01 0.01 -0.04 7.19 7.15 2jqbA5 THR 15 H 0.15 0.44 0.43 -0.55 8.28 8.75 2jqbA5 THR 15 HA 0.09 0.16 0.62 -0.75 4.39 4.50 2jqbA5 THR 15 HB 0.06 -0.02 0.04 -0.04 4.32 4.36 2jqbA5 THR 15 HG23 0.09 0.00 -0.19 -0.04 1.22 1.08