============================================================================= 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 -3.497 2.887 -5.206 -99.200 -91.000 TRP6 2 1.020 -2.672 5.059 -5.807 -99.200 -91.000 TYR 4 0.840 1.787 9.359 -7.130 -99.200 -91.000 HIS 5 0.900 -0.726 5.774 -13.968 -99.200 -91.000 HIS 7 0.900 7.418 5.817 -12.409 -99.200 -91.000 TRP 12 1.040 23.091 15.385 -10.527 -99.200 -91.000 TRP6 12 1.020 25.486 15.430 -10.429 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqbA10 ASP 1 HA 0.12 -0.04 0.16 -0.75 4.63 4.11 2jqbA10 ASP 1 HB2 0.08 -0.05 -0.01 -0.04 2.71 2.69 2jqbA10 ASP 1 HB3 0.06 -0.00 0.03 -0.04 2.70 2.74 2jqbA10 TRP 2 H 0.23 0.17 -0.02 -0.55 7.97 7.81 2jqbA10 TRP 2 HA 0.03 0.07 0.58 -0.75 4.62 4.55 2jqbA10 TRP 2 HB2 0.03 0.10 -0.18 -0.04 3.23 3.14 2jqbA10 TRP 2 HB3 0.05 -0.06 0.06 -0.04 3.23 3.24 2jqbA10 TRP 2 HD1 0.02 0.05 0.06 -0.04 7.22 7.30 2jqbA10 TRP 2 HE1 0.01 -0.03 0.00 -0.04 10.20 10.14 2jqbA10 TRP 2 HE3 0.11 -0.06 -0.29 -0.04 7.59 7.30 2jqbA10 TRP 2 HZ2 -0.04 -0.03 -0.02 -0.04 7.44 7.31 2jqbA10 TRP 2 HZ3 0.15 -0.09 -0.12 -0.04 7.13 7.02 2jqbA10 TRP 2 HH2 -0.16 -0.07 -0.03 -0.04 7.19 6.90 2jqbA10 GLU 3 H -0.31 0.16 0.10 -0.55 8.60 8.00 2jqbA10 GLU 3 HA 0.02 0.08 0.70 -0.75 4.29 4.33 2jqbA10 GLU 3 HB2 -0.08 -0.03 0.06 -0.04 2.09 2.00 2jqbA10 GLU 3 HB3 -0.21 0.04 0.08 -0.04 1.99 1.86 2jqbA10 GLU 3 HG2 -0.08 -0.01 0.03 -0.04 2.34 2.24 2jqbA10 GLU 3 HG3 -0.06 0.23 0.02 -0.04 2.34 2.48 2jqbA10 TYR 4 H 0.12 0.07 0.13 -0.55 8.29 8.07 2jqbA10 TYR 4 HA -0.15 0.12 0.48 -0.75 4.56 4.26 2jqbA10 TYR 4 HB2 0.09 0.04 0.08 -0.04 3.06 3.22 2jqbA10 TYR 4 HB3 0.07 0.01 -0.19 -0.04 2.98 2.83 2jqbA10 TYR 4 HD2 0.22 0.02 -0.24 -0.04 7.15 7.11 2jqbA10 TYR 4 HE2 0.16 0.05 -0.01 -0.04 6.85 7.00 2jqbA10 HIS 5 H -0.35 0.04 0.05 -0.55 8.41 7.61 2jqbA10 HIS 5 HA -0.09 0.23 0.79 -0.75 4.63 4.80 2jqbA10 HIS 5 HB2 -0.29 0.00 0.10 -0.04 3.26 3.04 2jqbA10 HIS 5 HB3 -0.15 -0.01 0.12 -0.04 3.20 3.12 2jqbA10 HIS 5 HD2 -0.22 0.04 -0.07 -0.04 6.97 6.68 2jqbA10 HIS 5 HE1 -0.04 -0.01 -0.00 -0.04 7.75 7.65 2jqbA10 ALA 6 H 0.08 0.07 0.06 -0.55 8.40 8.06 2jqbA10 ALA 6 HA -0.17 0.18 0.52 -0.75 4.34 4.12 2jqbA10 ALA 6 HB3 0.08 0.01 0.14 -0.04 1.41 1.59 2jqbA10 HIS 7 H -0.24 0.44 -0.29 -0.55 8.41 7.77 2jqbA10 HIS 7 HA 0.10 -0.02 0.34 -0.75 4.63 4.30 2jqbA10 HIS 7 HB2 0.02 0.10 0.01 -0.04 3.26 3.36 2jqbA10 HIS 7 HB3 0.06 -0.07 -0.01 -0.04 3.20 3.14 2jqbA10 HIS 7 HD2 0.01 0.14 -0.22 -0.04 6.97 6.86 2jqbA10 HIS 7 HE1 -0.05 -0.02 0.05 -0.04 7.75 7.68 2jqbA10 PRO 8 HA 0.04 0.06 0.41 -0.51 4.44 4.44 2jqbA10 PRO 8 HB2 0.03 0.11 0.02 -0.04 2.28 2.41 2jqbA10 PRO 8 HB3 0.01 0.01 0.13 -0.04 2.02 2.13 2jqbA10 PRO 8 HG2 0.04 0.03 0.05 -0.04 2.03 2.11 2jqbA10 PRO 8 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 2jqbA10 PRO 8 HD2 0.12 0.06 0.20 -0.04 3.68 4.02 2jqbA10 PRO 8 HD3 0.00 0.12 0.20 -0.04 3.65 3.93 2jqbA10 LYS 9 H 0.05 0.10 0.11 -0.55 8.42 8.12 2jqbA10 LYS 9 HA 0.07 0.24 0.60 -0.75 4.32 4.48 2jqbA10 LYS 9 HB2 0.04 -0.02 0.11 -0.04 1.87 1.96 2jqbA10 LYS 9 HB3 0.04 -0.03 0.07 -0.04 1.79 1.83 2jqbA10 LYS 9 HG2 0.05 0.04 -0.02 -0.04 1.46 1.50 2jqbA10 LYS 9 HG3 0.04 0.09 -0.12 -0.04 1.46 1.43 2jqbA10 LYS 9 HD2 0.03 -0.02 0.00 -0.04 1.69 1.66 2jqbA10 LYS 9 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 2jqbA10 LYS 9 HE2 0.01 0.05 -0.03 -0.04 2.99 2.98 2jqbA10 LYS 9 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2jqbA10 ASN 11 H -0.02 0.18 0.04 -0.55 8.53 8.18 2jqbA10 ASN 11 HA 0.14 0.00 0.25 -0.75 4.76 4.40 2jqbA10 ASN 11 HB2 -0.54 -0.00 0.14 -0.04 2.88 2.44 2jqbA10 ASN 11 HB3 -0.22 0.02 0.10 -0.04 2.79 2.65 2jqbA10 ASN 11 HD21 -0.39 -0.01 0.02 -0.04 7.03 6.61 2jqbA10 ASN 11 HD22 -0.14 0.02 -0.05 -0.04 7.74 7.53 2jqbA10 SER 12 H 0.10 0.24 -0.50 -0.55 8.46 7.75 2jqbA10 SER 12 HA 0.09 0.10 0.09 -0.75 4.49 4.02 2jqbA10 SER 12 HB2 0.06 -0.04 -0.04 -0.04 3.95 3.89 2jqbA10 SER 12 HB3 0.07 0.07 0.04 -0.04 3.93 4.07 2jqbA10 TRP 14 H 0.43 0.43 0.08 -0.55 7.97 8.37 2jqbA10 TRP 14 HA 0.00 -0.06 0.29 -0.75 4.62 4.09 2jqbA10 TRP 14 HB2 0.00 0.16 -0.03 -0.04 3.23 3.32 2jqbA10 TRP 14 HB3 0.00 -0.04 0.06 -0.04 3.23 3.21 2jqbA10 TRP 14 HD1 0.00 -0.06 0.02 -0.04 7.22 7.14 2jqbA10 TRP 14 HE1 0.00 -0.03 0.03 -0.04 10.20 10.16 2jqbA10 TRP 14 HE3 0.00 0.02 0.04 -0.04 7.59 7.61 2jqbA10 TRP 14 HZ2 0.00 -0.01 0.02 -0.04 7.44 7.41 2jqbA10 TRP 14 HZ3 0.00 -0.00 0.02 -0.04 7.13 7.11 2jqbA10 TRP 14 HH2 0.00 -0.01 0.01 -0.04 7.19 7.16 2jqbA10 THR 15 H 0.16 0.43 0.34 -0.55 8.28 8.66 2jqbA10 THR 15 HA 0.10 0.12 0.44 -0.75 4.39 4.30 2jqbA10 THR 15 HB 0.07 0.10 0.16 -0.04 4.32 4.61 2jqbA10 THR 15 HG23 0.04 -0.01 0.04 -0.04 1.22 1.25