============================================================================= 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 -3.053 3.611 -4.299 -99.200 -91.000 TRP6 2 1.020 -2.581 5.303 -5.935 -99.200 -91.000 TYR 4 0.840 2.027 8.978 -7.694 -99.200 -91.000 HIS 5 0.900 -0.694 5.454 -14.624 -99.200 -91.000 HIS 7 0.900 7.480 5.915 -13.209 -99.200 -91.000 TRP 12 1.040 23.102 15.132 -10.065 -99.200 -91.000 TRP6 12 1.020 25.465 15.422 -9.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqbA8 ASP 1 HA 0.11 -0.07 0.16 -0.75 4.63 4.09 2jqbA8 ASP 1 HB2 0.07 -0.01 -0.08 -0.04 2.71 2.64 2jqbA8 ASP 1 HB3 0.12 0.02 -0.07 -0.04 2.70 2.73 2jqbA8 TRP 2 H 0.30 0.08 0.04 -0.55 7.97 7.85 2jqbA8 TRP 2 HA 0.04 0.07 0.61 -0.75 4.62 4.59 2jqbA8 TRP 2 HB2 0.04 -0.02 0.11 -0.04 3.23 3.32 2jqbA8 TRP 2 HB3 0.08 -0.03 0.13 -0.04 3.23 3.36 2jqbA8 TRP 2 HD1 0.03 -0.01 0.01 -0.04 7.22 7.21 2jqbA8 TRP 2 HE1 0.01 -0.02 -0.00 -0.04 10.20 10.15 2jqbA8 TRP 2 HE3 0.19 -0.07 -0.35 -0.04 7.59 7.32 2jqbA8 TRP 2 HZ2 -0.02 -0.03 -0.01 -0.04 7.44 7.33 2jqbA8 TRP 2 HZ3 -0.17 -0.13 -0.08 -0.04 7.13 6.71 2jqbA8 TRP 2 HH2 -0.13 -0.06 -0.02 -0.04 7.19 6.94 2jqbA8 GLU 3 H -0.29 0.16 0.21 -0.55 8.60 8.13 2jqbA8 GLU 3 HA 0.04 0.02 0.42 -0.75 4.29 4.01 2jqbA8 GLU 3 HB2 -0.10 0.07 0.11 -0.04 2.09 2.13 2jqbA8 GLU 3 HB3 -0.24 -0.03 0.14 -0.04 1.99 1.81 2jqbA8 GLU 3 HG2 -0.08 -0.04 0.02 -0.04 2.34 2.20 2jqbA8 GLU 3 HG3 -0.07 0.23 -0.05 -0.04 2.34 2.41 2jqbA8 TYR 4 H 0.21 0.08 0.14 -0.55 8.29 8.17 2jqbA8 TYR 4 HA 0.18 0.12 0.49 -0.75 4.56 4.59 2jqbA8 TYR 4 HB2 0.17 0.06 0.07 -0.04 3.06 3.33 2jqbA8 TYR 4 HB3 0.15 -0.00 -0.15 -0.04 2.98 2.94 2jqbA8 TYR 4 HD2 0.31 0.03 -0.30 -0.04 7.15 7.15 2jqbA8 TYR 4 HE2 0.12 0.06 -0.03 -0.04 6.85 6.96 2jqbA8 HIS 5 H -0.17 0.04 0.03 -0.55 8.41 7.76 2jqbA8 HIS 5 HA 0.01 0.23 0.83 -0.75 4.63 4.95 2jqbA8 HIS 5 HB2 -0.18 0.01 0.07 -0.04 3.26 3.12 2jqbA8 HIS 5 HB3 -0.09 -0.02 0.13 -0.04 3.20 3.17 2jqbA8 HIS 5 HD2 -0.13 0.05 -0.08 -0.04 6.97 6.77 2jqbA8 HIS 5 HE1 -0.02 -0.01 -0.00 -0.04 7.75 7.67 2jqbA8 ALA 6 H 0.10 0.08 0.07 -0.55 8.40 8.11 2jqbA8 ALA 6 HA -0.14 0.17 0.51 -0.75 4.34 4.13 2jqbA8 ALA 6 HB3 0.09 0.01 0.14 -0.04 1.41 1.61 2jqbA8 HIS 7 H -0.19 0.46 -0.24 -0.55 8.41 7.89 2jqbA8 HIS 7 HA 0.14 -0.02 0.28 -0.75 4.63 4.28 2jqbA8 HIS 7 HB2 0.05 0.11 0.01 -0.04 3.26 3.39 2jqbA8 HIS 7 HB3 0.10 -0.06 -0.01 -0.04 3.20 3.18 2jqbA8 HIS 7 HD2 0.03 0.14 -0.21 -0.04 6.97 6.88 2jqbA8 HIS 7 HE1 -0.03 -0.03 0.04 -0.04 7.75 7.70 2jqbA8 PRO 8 HA 0.04 0.07 0.43 -0.51 4.44 4.47 2jqbA8 PRO 8 HB2 0.03 0.09 0.04 -0.04 2.28 2.40 2jqbA8 PRO 8 HB3 -0.00 0.01 0.13 -0.04 2.02 2.12 2jqbA8 PRO 8 HG2 0.04 0.03 0.03 -0.04 2.03 2.10 2jqbA8 PRO 8 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 2jqbA8 PRO 8 HD2 0.12 0.07 0.19 -0.04 3.68 4.02 2jqbA8 PRO 8 HD3 -0.03 0.12 0.19 -0.04 3.65 3.88 2jqbA8 LYS 9 H 0.05 0.10 0.11 -0.55 8.42 8.13 2jqbA8 LYS 9 HA 0.08 0.24 0.57 -0.75 4.32 4.47 2jqbA8 LYS 9 HB2 0.05 -0.02 0.11 -0.04 1.87 1.97 2jqbA8 LYS 9 HB3 0.06 -0.03 0.07 -0.04 1.79 1.84 2jqbA8 LYS 9 HG2 0.05 -0.01 -0.01 -0.04 1.46 1.45 2jqbA8 LYS 9 HG3 0.07 0.03 -0.03 -0.04 1.46 1.49 2jqbA8 LYS 9 HD2 0.09 0.13 -0.45 -0.04 1.69 1.41 2jqbA8 LYS 9 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.59 2jqbA8 LYS 9 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.88 2jqbA8 LYS 9 HE3 0.03 -0.02 -0.07 -0.04 2.99 2.90 2jqbA8 ASN 11 H 0.01 0.17 0.03 -0.55 8.53 8.20 2jqbA8 ASN 11 HA 0.17 0.00 0.25 -0.75 4.76 4.44 2jqbA8 ASN 11 HB2 -0.31 -0.00 0.14 -0.04 2.88 2.67 2jqbA8 ASN 11 HB3 -0.14 0.02 0.10 -0.04 2.79 2.73 2jqbA8 ASN 11 HD21 -0.31 0.00 0.02 -0.04 7.03 6.71 2jqbA8 ASN 11 HD22 -0.09 0.02 -0.04 -0.04 7.74 7.58 2jqbA8 SER 12 H 0.11 0.24 -0.53 -0.55 8.46 7.74 2jqbA8 SER 12 HA 0.10 0.09 0.08 -0.75 4.49 4.02 2jqbA8 SER 12 HB2 0.07 -0.05 -0.06 -0.04 3.95 3.87 2jqbA8 SER 12 HB3 0.07 0.07 0.05 -0.04 3.93 4.07 2jqbA8 TRP 14 H 0.39 0.40 0.07 -0.55 7.97 8.28 2jqbA8 TRP 14 HA 0.00 -0.07 0.28 -0.75 4.62 4.08 2jqbA8 TRP 14 HB2 0.00 0.16 -0.00 -0.04 3.23 3.35 2jqbA8 TRP 14 HB3 0.00 -0.07 0.08 -0.04 3.23 3.20 2jqbA8 TRP 14 HD1 0.00 -0.05 0.01 -0.04 7.22 7.14 2jqbA8 TRP 14 HE1 0.00 -0.03 0.02 -0.04 10.20 10.16 2jqbA8 TRP 14 HE3 0.00 0.01 0.05 -0.04 7.59 7.61 2jqbA8 TRP 14 HZ2 0.00 -0.01 0.02 -0.04 7.44 7.41 2jqbA8 TRP 14 HZ3 0.00 -0.01 0.02 -0.04 7.13 7.10 2jqbA8 TRP 14 HH2 0.00 -0.01 0.01 -0.04 7.19 7.16 2jqbA8 THR 15 H 0.15 0.40 -0.27 -0.55 8.28 8.01 2jqbA8 THR 15 HA 0.10 0.10 0.36 -0.75 4.39 4.19 2jqbA8 THR 15 HB 0.06 0.10 0.16 -0.04 4.32 4.59 2jqbA8 THR 15 HG23 0.04 -0.01 0.04 -0.04 1.22 1.25