============================================================================= 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 3.659 1.830 -1.789 -99.200 -91.000 TRP6 2 1.020 5.586 2.715 -2.913 -99.200 -91.000 TYR 4 0.840 0.833 9.348 -8.055 -99.200 -91.000 HIS 5 0.900 -0.658 5.845 -15.222 -99.200 -91.000 HIS 7 0.900 6.793 5.714 -12.615 -99.200 -91.000 TRP 12 1.040 22.844 15.132 -10.176 -99.200 -91.000 TRP6 12 1.020 25.232 15.224 -9.975 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqbA1 ASP 1 HA 0.15 -0.03 0.16 -0.75 4.63 4.15 2jqbA1 ASP 1 HB2 -0.06 -0.10 0.12 -0.04 2.71 2.63 2jqbA1 ASP 1 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 2jqbA1 TRP 2 H -0.14 0.08 0.06 -0.55 7.97 7.42 2jqbA1 TRP 2 HA 0.07 0.19 0.56 -0.75 4.62 4.69 2jqbA1 TRP 2 HB2 0.03 -0.01 0.14 -0.04 3.23 3.35 2jqbA1 TRP 2 HB3 0.03 0.10 -0.13 -0.04 3.23 3.19 2jqbA1 TRP 2 HD1 0.02 0.01 -0.11 -0.04 7.22 7.10 2jqbA1 TRP 2 HE1 0.01 0.00 -0.03 -0.04 10.20 10.15 2jqbA1 TRP 2 HE3 0.02 0.00 0.08 -0.04 7.59 7.65 2jqbA1 TRP 2 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.39 2jqbA1 TRP 2 HZ3 0.02 -0.01 0.02 -0.04 7.13 7.12 2jqbA1 TRP 2 HH2 0.01 0.00 -0.00 -0.04 7.19 7.16 2jqbA1 GLU 3 H -0.05 0.13 -0.00 -0.55 8.60 8.14 2jqbA1 GLU 3 HA -0.26 0.04 0.53 -0.75 4.29 3.85 2jqbA1 GLU 3 HB2 -0.19 -0.05 0.12 -0.04 2.09 1.93 2jqbA1 GLU 3 HB3 -0.05 0.01 0.12 -0.04 1.99 2.02 2jqbA1 GLU 3 HG2 -0.04 0.15 -0.11 -0.04 2.34 2.29 2jqbA1 GLU 3 HG3 -0.14 -0.01 0.07 -0.04 2.34 2.22 2jqbA1 TYR 4 H 0.12 0.13 0.21 -0.55 8.29 8.20 2jqbA1 TYR 4 HA 0.06 0.18 0.74 -0.75 4.56 4.79 2jqbA1 TYR 4 HB2 0.13 0.11 0.01 -0.04 3.06 3.27 2jqbA1 TYR 4 HB3 0.07 -0.02 -0.18 -0.04 2.98 2.81 2jqbA1 TYR 4 HD2 0.06 0.06 -0.28 -0.04 7.15 6.95 2jqbA1 TYR 4 HE2 0.04 0.04 -0.02 -0.04 6.85 6.88 2jqbA1 HIS 5 H -0.41 0.07 0.05 -0.55 8.41 7.57 2jqbA1 HIS 5 HA -0.15 0.21 0.80 -0.75 4.63 4.74 2jqbA1 HIS 5 HB2 -0.31 0.01 0.09 -0.04 3.26 3.01 2jqbA1 HIS 5 HB3 -0.22 0.00 0.10 -0.04 3.20 3.04 2jqbA1 HIS 5 HD2 -0.11 0.02 -0.09 -0.04 6.97 6.75 2jqbA1 HIS 5 HE1 -0.05 -0.00 -0.00 -0.04 7.75 7.65 2jqbA1 ALA 6 H -0.07 0.07 0.07 -0.55 8.40 7.92 2jqbA1 ALA 6 HA -0.16 0.18 0.58 -0.75 4.34 4.18 2jqbA1 ALA 6 HB3 0.08 0.01 0.14 -0.04 1.41 1.59 2jqbA1 HIS 7 H -0.60 0.44 -0.47 -0.55 8.41 7.22 2jqbA1 HIS 7 HA 0.18 0.01 0.37 -0.75 4.63 4.43 2jqbA1 HIS 7 HB2 0.08 0.10 -0.01 -0.04 3.26 3.39 2jqbA1 HIS 7 HB3 0.11 -0.07 -0.00 -0.04 3.20 3.19 2jqbA1 HIS 7 HD2 -0.02 0.01 -0.02 -0.04 6.97 6.89 2jqbA1 HIS 7 HE1 -0.01 -0.06 0.02 -0.04 7.75 7.65 2jqbA1 PRO 8 HA 0.10 0.04 0.32 -0.51 4.44 4.38 2jqbA1 PRO 8 HB2 0.07 0.11 0.02 -0.04 2.28 2.44 2jqbA1 PRO 8 HB3 0.06 0.01 0.12 -0.04 2.02 2.17 2jqbA1 PRO 8 HG2 0.11 0.03 0.06 -0.04 2.03 2.19 2jqbA1 PRO 8 HG3 0.09 0.03 0.08 -0.04 2.03 2.19 2jqbA1 PRO 8 HD2 0.22 0.07 0.19 -0.04 3.68 4.12 2jqbA1 PRO 8 HD3 0.12 0.12 0.21 -0.04 3.65 4.06 2jqbA1 LYS 9 H 0.08 0.07 0.11 -0.55 8.42 8.12 2jqbA1 LYS 9 HA 0.07 0.22 0.48 -0.75 4.32 4.33 2jqbA1 LYS 9 HB2 0.07 -0.03 0.12 -0.04 1.87 1.99 2jqbA1 LYS 9 HB3 0.06 -0.03 0.10 -0.04 1.79 1.88 2jqbA1 LYS 9 HG2 0.08 0.06 -0.02 -0.04 1.46 1.54 2jqbA1 LYS 9 HG3 0.09 0.06 -0.03 -0.04 1.46 1.54 2jqbA1 LYS 9 HD2 0.06 0.04 -0.00 -0.04 1.69 1.75 2jqbA1 LYS 9 HD3 0.06 -0.04 0.03 -0.04 1.68 1.69 2jqbA1 LYS 9 HE2 0.05 -0.06 0.01 -0.04 2.99 2.96 2jqbA1 LYS 9 HE3 0.05 0.03 -0.00 -0.04 2.99 3.03 2jqbA1 ASN 11 H -0.01 0.17 0.03 -0.55 8.53 8.18 2jqbA1 ASN 11 HA 0.14 -0.00 0.24 -0.75 4.76 4.38 2jqbA1 ASN 11 HB2 -0.31 -0.00 0.14 -0.04 2.88 2.67 2jqbA1 ASN 11 HB3 -0.15 0.02 0.11 -0.04 2.79 2.73 2jqbA1 ASN 11 HD21 -0.92 -0.00 0.05 -0.04 7.03 6.12 2jqbA1 ASN 11 HD22 -0.29 0.03 -0.01 -0.04 7.74 7.42 2jqbA1 SER 12 H 0.10 0.21 -0.30 -0.55 8.46 7.93 2jqbA1 SER 12 HA 0.10 0.12 0.13 -0.75 4.49 4.09 2jqbA1 SER 12 HB2 0.07 -0.03 0.03 -0.04 3.95 3.98 2jqbA1 SER 12 HB3 0.08 0.05 0.06 -0.04 3.93 4.07 2jqbA1 TRP 14 H 0.42 0.44 0.09 -0.55 7.97 8.38 2jqbA1 TRP 14 HA 0.01 -0.07 0.28 -0.75 4.62 4.08 2jqbA1 TRP 14 HB2 0.01 0.16 -0.02 -0.04 3.23 3.34 2jqbA1 TRP 14 HB3 0.01 -0.05 0.10 -0.04 3.23 3.24 2jqbA1 TRP 14 HD1 0.01 -0.04 0.05 -0.04 7.22 7.20 2jqbA1 TRP 14 HE1 0.00 -0.03 0.03 -0.04 10.20 10.16 2jqbA1 TRP 14 HE3 0.00 0.01 0.05 -0.04 7.59 7.62 2jqbA1 TRP 14 HZ2 0.00 -0.01 0.02 -0.04 7.44 7.41 2jqbA1 TRP 14 HZ3 0.00 -0.00 0.02 -0.04 7.13 7.11 2jqbA1 TRP 14 HH2 0.00 -0.01 0.02 -0.04 7.19 7.16 2jqbA1 THR 15 H 0.14 0.47 1.05 -0.55 8.28 9.39 2jqbA1 THR 15 HA 0.10 0.09 0.37 -0.75 4.39 4.19 2jqbA1 THR 15 HB 0.05 -0.03 0.11 -0.04 4.32 4.40 2jqbA1 THR 15 HG23 0.07 -0.02 0.01 -0.04 1.22 1.24