============================================================================= 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 -3.343 2.968 -5.737 -99.200 -91.000 TRP6 2 1.020 -2.550 4.975 -6.787 -99.200 -91.000 TYR 4 0.840 1.803 9.164 -7.205 -99.200 -91.000 HIS 5 0.900 -0.539 5.656 -14.156 -99.200 -91.000 HIS 7 0.900 7.116 5.680 -12.138 -99.200 -91.000 TRP 12 1.040 23.226 15.179 -10.711 -99.200 -91.000 TRP6 12 1.020 25.618 15.338 -10.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqbA6 ASP 1 HA 0.12 -0.09 0.19 -0.75 4.63 4.09 2jqbA6 ASP 1 HB2 0.06 -0.01 0.02 -0.04 2.71 2.74 2jqbA6 ASP 1 HB3 0.06 -0.02 -0.01 -0.04 2.70 2.69 2jqbA6 TRP 2 H 0.30 0.08 0.04 -0.55 7.97 7.85 2jqbA6 TRP 2 HA 0.04 0.08 0.59 -0.75 4.62 4.57 2jqbA6 TRP 2 HB2 0.03 -0.01 0.10 -0.04 3.23 3.31 2jqbA6 TRP 2 HB3 0.06 -0.04 0.14 -0.04 3.23 3.35 2jqbA6 TRP 2 HD1 0.02 -0.01 0.00 -0.04 7.22 7.19 2jqbA6 TRP 2 HE1 0.00 -0.02 -0.01 -0.04 10.20 10.13 2jqbA6 TRP 2 HE3 0.13 -0.06 -0.29 -0.04 7.59 7.32 2jqbA6 TRP 2 HZ2 -0.06 -0.03 -0.02 -0.04 7.44 7.30 2jqbA6 TRP 2 HZ3 -0.26 -0.13 -0.08 -0.04 7.13 6.62 2jqbA6 TRP 2 HH2 -0.23 -0.07 -0.02 -0.04 7.19 6.83 2jqbA6 GLU 3 H -0.26 0.19 0.23 -0.55 8.60 8.20 2jqbA6 GLU 3 HA 0.04 0.01 0.52 -0.75 4.29 4.11 2jqbA6 GLU 3 HB2 -0.08 0.05 0.10 -0.04 2.09 2.13 2jqbA6 GLU 3 HB3 -0.22 -0.01 0.13 -0.04 1.99 1.85 2jqbA6 GLU 3 HG2 -0.02 0.21 -0.03 -0.04 2.34 2.46 2jqbA6 GLU 3 HG3 0.01 -0.07 0.07 -0.04 2.34 2.31 2jqbA6 TYR 4 H 0.19 0.07 0.13 -0.55 8.29 8.13 2jqbA6 TYR 4 HA 0.01 0.10 0.40 -0.75 4.56 4.32 2jqbA6 TYR 4 HB2 0.13 0.05 0.08 -0.04 3.06 3.28 2jqbA6 TYR 4 HB3 0.08 -0.00 -0.18 -0.04 2.98 2.83 2jqbA6 TYR 4 HD2 0.24 0.03 -0.24 -0.04 7.15 7.13 2jqbA6 TYR 4 HE2 0.13 0.04 -0.02 -0.04 6.85 6.97 2jqbA6 HIS 5 H -0.31 0.03 0.06 -0.55 8.41 7.65 2jqbA6 HIS 5 HA -0.21 0.23 0.75 -0.75 4.63 4.65 2jqbA6 HIS 5 HB2 -0.26 0.00 0.11 -0.04 3.26 3.07 2jqbA6 HIS 5 HB3 -0.17 -0.01 0.11 -0.04 3.20 3.09 2jqbA6 HIS 5 HD2 -0.25 0.05 -0.07 -0.04 6.97 6.66 2jqbA6 HIS 5 HE1 -0.05 -0.01 -0.00 -0.04 7.75 7.64 2jqbA6 ALA 6 H 0.04 0.06 0.07 -0.55 8.40 8.02 2jqbA6 ALA 6 HA -0.15 0.20 0.58 -0.75 4.34 4.21 2jqbA6 ALA 6 HB3 0.10 0.00 0.13 -0.04 1.41 1.60 2jqbA6 HIS 7 H -0.70 0.41 -0.47 -0.55 8.41 7.11 2jqbA6 HIS 7 HA 0.11 -0.01 0.36 -0.75 4.63 4.34 2jqbA6 HIS 7 HB2 0.03 0.10 -0.02 -0.04 3.26 3.34 2jqbA6 HIS 7 HB3 0.09 -0.08 -0.02 -0.04 3.20 3.14 2jqbA6 HIS 7 HD2 -0.01 0.04 -0.09 -0.04 6.97 6.86 2jqbA6 HIS 7 HE1 -0.02 -0.06 0.02 -0.04 7.75 7.64 2jqbA6 PRO 8 HA 0.07 0.06 0.31 -0.51 4.44 4.37 2jqbA6 PRO 8 HB2 0.03 0.11 0.03 -0.04 2.28 2.41 2jqbA6 PRO 8 HB3 0.02 0.01 0.12 -0.04 2.02 2.13 2jqbA6 PRO 8 HG2 0.03 0.04 0.04 -0.04 2.03 2.09 2jqbA6 PRO 8 HG3 0.00 0.02 0.07 -0.04 2.03 2.09 2jqbA6 PRO 8 HD2 0.11 0.07 0.18 -0.04 3.68 4.00 2jqbA6 PRO 8 HD3 0.01 0.12 0.21 -0.04 3.65 3.95 2jqbA6 LYS 9 H 0.05 0.08 0.10 -0.55 8.42 8.10 2jqbA6 LYS 9 HA 0.04 0.24 0.54 -0.75 4.32 4.39 2jqbA6 LYS 9 HB2 0.05 -0.03 0.11 -0.04 1.87 1.96 2jqbA6 LYS 9 HB3 0.04 -0.03 0.06 -0.04 1.79 1.82 2jqbA6 LYS 9 HG2 0.05 -0.00 -0.01 -0.04 1.46 1.46 2jqbA6 LYS 9 HG3 0.05 0.04 -0.01 -0.04 1.46 1.49 2jqbA6 LYS 9 HD2 0.10 0.13 -0.31 -0.04 1.69 1.57 2jqbA6 LYS 9 HD3 0.07 -0.05 -0.02 -0.04 1.68 1.63 2jqbA6 LYS 9 HE2 0.05 -0.04 -0.03 -0.04 2.99 2.93 2jqbA6 LYS 9 HE3 0.07 -0.00 -0.05 -0.04 2.99 2.97 2jqbA6 ASN 11 H -0.01 0.18 0.02 -0.55 8.53 8.18 2jqbA6 ASN 11 HA 0.15 -0.01 0.25 -0.75 4.76 4.40 2jqbA6 ASN 11 HB2 -0.39 -0.00 0.13 -0.04 2.88 2.58 2jqbA6 ASN 11 HB3 -0.17 0.02 0.10 -0.04 2.79 2.69 2jqbA6 ASN 11 HD21 -0.62 0.00 0.03 -0.04 7.03 6.41 2jqbA6 ASN 11 HD22 -0.18 0.03 -0.03 -0.04 7.74 7.52 2jqbA6 SER 12 H 0.10 0.25 -0.55 -0.55 8.46 7.72 2jqbA6 SER 12 HA 0.10 0.10 0.07 -0.75 4.49 4.00 2jqbA6 SER 12 HB2 0.06 -0.02 -0.06 -0.04 3.95 3.89 2jqbA6 SER 12 HB3 0.07 0.06 0.04 -0.04 3.93 4.06 2jqbA6 TRP 14 H 0.40 0.44 0.07 -0.55 7.97 8.33 2jqbA6 TRP 14 HA 0.00 -0.07 0.27 -0.75 4.62 4.07 2jqbA6 TRP 14 HB2 0.00 0.18 -0.04 -0.04 3.23 3.33 2jqbA6 TRP 14 HB3 0.00 -0.05 0.09 -0.04 3.23 3.24 2jqbA6 TRP 14 HD1 0.00 -0.05 0.01 -0.04 7.22 7.14 2jqbA6 TRP 14 HE1 0.00 -0.03 0.02 -0.04 10.20 10.16 2jqbA6 TRP 14 HE3 0.00 0.02 0.05 -0.04 7.59 7.62 2jqbA6 TRP 14 HZ2 0.00 -0.01 0.02 -0.04 7.44 7.41 2jqbA6 TRP 14 HZ3 0.00 -0.00 0.02 -0.04 7.13 7.11 2jqbA6 TRP 14 HH2 0.00 -0.01 0.01 -0.04 7.19 7.16 2jqbA6 THR 15 H 0.13 0.46 1.21 -0.55 8.28 9.53 2jqbA6 THR 15 HA 0.09 0.09 0.39 -0.75 4.39 4.21 2jqbA6 THR 15 HB 0.05 -0.03 0.11 -0.04 4.32 4.40 2jqbA6 THR 15 HG23 0.07 -0.01 0.01 -0.04 1.22 1.25