============================================================================= 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 3.828 1.717 -1.915 -99.200 -91.000 TRP6 2 1.020 5.780 2.510 -3.065 -99.200 -91.000 TYR 4 0.840 0.991 9.462 -8.105 -99.200 -91.000 HIS 5 0.900 -0.706 5.968 -15.212 -99.200 -91.000 HIS 7 0.900 6.723 5.792 -12.646 -99.200 -91.000 TRP 12 1.040 22.909 15.053 -10.137 -99.200 -91.000 TRP6 12 1.020 25.302 15.167 -10.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqbA17 ASP 1 HA 0.04 -0.12 0.24 -0.75 4.63 4.04 2jqbA17 ASP 1 HB2 0.03 0.01 0.06 -0.04 2.71 2.77 2jqbA17 ASP 1 HB3 0.06 0.02 0.06 -0.04 2.70 2.81 2jqbA17 TRP 2 H -0.15 0.06 0.09 -0.55 7.97 7.42 2jqbA17 TRP 2 HA 0.07 0.17 0.42 -0.75 4.62 4.52 2jqbA17 TRP 2 HB2 0.03 -0.02 0.16 -0.04 3.23 3.36 2jqbA17 TRP 2 HB3 0.03 0.12 -0.07 -0.04 3.23 3.27 2jqbA17 TRP 2 HD1 0.02 0.06 -0.14 -0.04 7.22 7.12 2jqbA17 TRP 2 HE1 0.01 0.00 -0.03 -0.04 10.20 10.14 2jqbA17 TRP 2 HE3 0.03 -0.00 0.07 -0.04 7.59 7.64 2jqbA17 TRP 2 HZ2 0.01 -0.00 -0.02 -0.04 7.44 7.39 2jqbA17 TRP 2 HZ3 0.02 -0.01 0.02 -0.04 7.13 7.11 2jqbA17 TRP 2 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.15 2jqbA17 GLU 3 H -0.08 0.08 0.04 -0.55 8.60 8.10 2jqbA17 GLU 3 HA -0.27 0.05 0.52 -0.75 4.29 3.83 2jqbA17 GLU 3 HB2 -0.22 -0.05 0.13 -0.04 2.09 1.91 2jqbA17 GLU 3 HB3 -0.07 0.00 0.12 -0.04 1.99 2.01 2jqbA17 GLU 3 HG2 -0.05 0.15 -0.11 -0.04 2.34 2.28 2jqbA17 GLU 3 HG3 -0.15 -0.01 0.08 -0.04 2.34 2.22 2jqbA17 TYR 4 H 0.13 0.13 0.21 -0.55 8.29 8.21 2jqbA17 TYR 4 HA 0.06 0.18 0.74 -0.75 4.56 4.78 2jqbA17 TYR 4 HB2 0.13 0.11 0.01 -0.04 3.06 3.27 2jqbA17 TYR 4 HB3 0.07 -0.02 -0.17 -0.04 2.98 2.82 2jqbA17 TYR 4 HD2 0.06 0.06 -0.28 -0.04 7.15 6.95 2jqbA17 TYR 4 HE2 0.04 0.04 -0.02 -0.04 6.85 6.87 2jqbA17 HIS 5 H -0.42 0.07 0.06 -0.55 8.41 7.56 2jqbA17 HIS 5 HA -0.16 0.21 0.79 -0.75 4.63 4.72 2jqbA17 HIS 5 HB2 -0.31 0.01 0.09 -0.04 3.26 3.01 2jqbA17 HIS 5 HB3 -0.22 0.00 0.11 -0.04 3.20 3.04 2jqbA17 HIS 5 HD2 -0.11 0.02 -0.09 -0.04 6.97 6.74 2jqbA17 HIS 5 HE1 -0.05 -0.00 -0.00 -0.04 7.75 7.65 2jqbA17 ALA 6 H -0.07 0.07 0.07 -0.55 8.40 7.92 2jqbA17 ALA 6 HA -0.16 0.19 0.58 -0.75 4.34 4.19 2jqbA17 ALA 6 HB3 0.07 0.01 0.13 -0.04 1.41 1.58 2jqbA17 HIS 7 H -0.66 0.41 -0.47 -0.55 8.41 7.14 2jqbA17 HIS 7 HA 0.17 0.01 0.39 -0.75 4.63 4.45 2jqbA17 HIS 7 HB2 0.08 0.10 -0.01 -0.04 3.26 3.40 2jqbA17 HIS 7 HB3 0.12 -0.07 0.00 -0.04 3.20 3.21 2jqbA17 HIS 7 HD2 -0.01 0.01 -0.04 -0.04 6.97 6.89 2jqbA17 HIS 7 HE1 -0.01 -0.06 0.03 -0.04 7.75 7.66 2jqbA17 PRO 8 HA 0.10 0.05 0.29 -0.51 4.44 4.37 2jqbA17 PRO 8 HB2 0.07 0.12 0.02 -0.04 2.28 2.45 2jqbA17 PRO 8 HB3 0.06 0.01 0.12 -0.04 2.02 2.17 2jqbA17 PRO 8 HG2 0.10 0.03 0.05 -0.04 2.03 2.17 2jqbA17 PRO 8 HG3 0.07 0.03 0.08 -0.04 2.03 2.17 2jqbA17 PRO 8 HD2 0.21 0.07 0.19 -0.04 3.68 4.10 2jqbA17 PRO 8 HD3 0.10 0.13 0.22 -0.04 3.65 4.05 2jqbA17 LYS 9 H 0.07 0.08 0.11 -0.55 8.42 8.12 2jqbA17 LYS 9 HA 0.06 0.23 0.54 -0.75 4.32 4.40 2jqbA17 LYS 9 HB2 0.06 -0.02 0.12 -0.04 1.87 1.99 2jqbA17 LYS 9 HB3 0.06 -0.04 0.07 -0.04 1.79 1.83 2jqbA17 LYS 9 HG2 0.06 -0.01 0.00 -0.04 1.46 1.47 2jqbA17 LYS 9 HG3 0.06 0.03 0.01 -0.04 1.46 1.52 2jqbA17 LYS 9 HD2 0.11 0.14 -0.26 -0.04 1.69 1.64 2jqbA17 LYS 9 HD3 0.08 -0.04 -0.02 -0.04 1.68 1.66 2jqbA17 LYS 9 HE2 0.08 0.05 -0.04 -0.04 2.99 3.03 2jqbA17 LYS 9 HE3 0.06 -0.04 -0.02 -0.04 2.99 2.95 2jqbA17 ASN 11 H -0.00 0.18 0.03 -0.55 8.53 8.18 2jqbA17 ASN 11 HA 0.15 0.00 0.25 -0.75 4.76 4.41 2jqbA17 ASN 11 HB2 -0.35 0.00 0.14 -0.04 2.88 2.63 2jqbA17 ASN 11 HB3 -0.16 0.02 0.10 -0.04 2.79 2.71 2jqbA17 ASN 11 HD21 -0.64 0.01 0.03 -0.04 7.03 6.39 2jqbA17 ASN 11 HD22 -0.19 0.02 -0.02 -0.04 7.74 7.51 2jqbA17 SER 12 H 0.11 0.25 -0.50 -0.55 8.46 7.78 2jqbA17 SER 12 HA 0.10 0.08 0.08 -0.75 4.49 4.00 2jqbA17 SER 12 HB2 0.07 -0.03 -0.05 -0.04 3.95 3.90 2jqbA17 SER 12 HB3 0.08 0.07 0.04 -0.04 3.93 4.08 2jqbA17 TRP 14 H 0.40 0.40 0.08 -0.55 7.97 8.31 2jqbA17 TRP 14 HA 0.01 -0.07 0.28 -0.75 4.62 4.09 2jqbA17 TRP 14 HB2 0.01 0.15 -0.03 -0.04 3.23 3.32 2jqbA17 TRP 14 HB3 0.01 -0.05 0.08 -0.04 3.23 3.22 2jqbA17 TRP 14 HD1 0.01 -0.05 0.02 -0.04 7.22 7.15 2jqbA17 TRP 14 HE1 0.00 -0.03 0.02 -0.04 10.20 10.16 2jqbA17 TRP 14 HE3 0.00 0.01 0.05 -0.04 7.59 7.62 2jqbA17 TRP 14 HZ2 0.00 -0.01 0.02 -0.04 7.44 7.41 2jqbA17 TRP 14 HZ3 0.00 -0.01 0.02 -0.04 7.13 7.11 2jqbA17 TRP 14 HH2 0.00 -0.01 0.01 -0.04 7.19 7.16 2jqbA17 THR 15 H 0.15 0.43 0.75 -0.55 8.28 9.06 2jqbA17 THR 15 HA 0.09 0.17 0.64 -0.75 4.39 4.53 2jqbA17 THR 15 HB 0.06 -0.02 0.06 -0.04 4.32 4.38 2jqbA17 THR 15 HG23 0.09 -0.00 -0.17 -0.04 1.22 1.10