============================================================================= 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 -3.090 3.313 -4.705 -99.200 -91.000 TRP6 2 1.020 -2.671 4.993 -6.367 -99.200 -91.000 TYR 4 0.840 1.536 9.068 -7.397 -99.200 -91.000 HIS 5 0.900 -0.633 5.706 -14.509 -99.200 -91.000 HIS 7 0.900 6.983 5.706 -12.483 -99.200 -91.000 TRP 12 1.040 23.048 15.199 -10.398 -99.200 -91.000 TRP6 12 1.020 25.432 15.451 -10.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqbA2 ASP 1 HA 0.12 -0.08 0.18 -0.75 4.63 4.10 2jqbA2 ASP 1 HB2 0.06 -0.02 -0.05 -0.04 2.71 2.66 2jqbA2 ASP 1 HB3 0.11 0.03 -0.11 -0.04 2.70 2.68 2jqbA2 TRP 2 H 0.30 0.09 0.04 -0.55 7.97 7.86 2jqbA2 TRP 2 HA 0.05 0.08 0.64 -0.75 4.62 4.64 2jqbA2 TRP 2 HB2 0.05 -0.01 0.09 -0.04 3.23 3.32 2jqbA2 TRP 2 HB3 0.09 -0.03 0.11 -0.04 3.23 3.36 2jqbA2 TRP 2 HD1 0.03 -0.00 0.00 -0.04 7.22 7.21 2jqbA2 TRP 2 HE1 0.01 -0.02 -0.00 -0.04 10.20 10.15 2jqbA2 TRP 2 HE3 0.21 -0.08 -0.37 -0.04 7.59 7.32 2jqbA2 TRP 2 HZ2 -0.03 -0.02 -0.01 -0.04 7.44 7.33 2jqbA2 TRP 2 HZ3 -0.36 -0.15 -0.06 -0.04 7.13 6.51 2jqbA2 TRP 2 HH2 -0.16 -0.05 -0.02 -0.04 7.19 6.92 2jqbA2 GLU 3 H -0.29 0.18 0.18 -0.55 8.60 8.12 2jqbA2 GLU 3 HA 0.05 0.01 0.45 -0.75 4.29 4.04 2jqbA2 GLU 3 HB2 -0.09 0.05 0.11 -0.04 2.09 2.11 2jqbA2 GLU 3 HB3 -0.26 -0.03 0.16 -0.04 1.99 1.81 2jqbA2 GLU 3 HG2 -0.06 0.21 -0.09 -0.04 2.34 2.36 2jqbA2 GLU 3 HG3 0.00 -0.05 0.05 -0.04 2.34 2.30 2jqbA2 TYR 4 H 0.25 0.08 0.15 -0.55 8.29 8.22 2jqbA2 TYR 4 HA 0.22 0.11 0.45 -0.75 4.56 4.59 2jqbA2 TYR 4 HB2 0.18 0.07 0.08 -0.04 3.06 3.35 2jqbA2 TYR 4 HB3 0.12 -0.01 -0.19 -0.04 2.98 2.86 2jqbA2 TYR 4 HD2 0.29 0.03 -0.25 -0.04 7.15 7.19 2jqbA2 TYR 4 HE2 0.09 0.04 -0.02 -0.04 6.85 6.91 2jqbA2 HIS 5 H -0.23 0.04 0.06 -0.55 8.41 7.74 2jqbA2 HIS 5 HA -0.15 0.22 0.77 -0.75 4.63 4.73 2jqbA2 HIS 5 HB2 -0.21 0.00 0.11 -0.04 3.26 3.12 2jqbA2 HIS 5 HB3 -0.14 -0.01 0.11 -0.04 3.20 3.12 2jqbA2 HIS 5 HD2 -0.16 0.04 -0.07 -0.04 6.97 6.74 2jqbA2 HIS 5 HE1 -0.04 -0.01 -0.00 -0.04 7.75 7.65 2jqbA2 ALA 6 H 0.08 0.06 0.07 -0.55 8.40 8.06 2jqbA2 ALA 6 HA -0.14 0.19 0.57 -0.75 4.34 4.21 2jqbA2 ALA 6 HB3 0.11 0.00 0.13 -0.04 1.41 1.62 2jqbA2 HIS 7 H -0.64 0.43 -0.47 -0.55 8.41 7.18 2jqbA2 HIS 7 HA 0.12 -0.00 0.37 -0.75 4.63 4.37 2jqbA2 HIS 7 HB2 0.05 0.10 -0.02 -0.04 3.26 3.35 2jqbA2 HIS 7 HB3 0.11 -0.08 -0.02 -0.04 3.20 3.17 2jqbA2 HIS 7 HD2 0.01 0.03 -0.07 -0.04 6.97 6.90 2jqbA2 HIS 7 HE1 -0.01 -0.07 0.02 -0.04 7.75 7.65 2jqbA2 PRO 8 HA 0.08 0.05 0.30 -0.51 4.44 4.35 2jqbA2 PRO 8 HB2 0.04 0.12 0.02 -0.04 2.28 2.42 2jqbA2 PRO 8 HB3 0.03 0.01 0.12 -0.04 2.02 2.13 2jqbA2 PRO 8 HG2 0.04 0.03 0.05 -0.04 2.03 2.11 2jqbA2 PRO 8 HG3 0.01 0.02 0.07 -0.04 2.03 2.10 2jqbA2 PRO 8 HD2 0.13 0.07 0.18 -0.04 3.68 4.02 2jqbA2 PRO 8 HD3 0.03 0.12 0.21 -0.04 3.65 3.97 2jqbA2 LYS 9 H 0.06 0.08 0.10 -0.55 8.42 8.11 2jqbA2 LYS 9 HA 0.05 0.23 0.54 -0.75 4.32 4.38 2jqbA2 LYS 9 HB2 0.06 -0.02 0.11 -0.04 1.87 1.98 2jqbA2 LYS 9 HB3 0.05 -0.03 0.06 -0.04 1.79 1.82 2jqbA2 LYS 9 HG2 0.05 -0.01 0.00 -0.04 1.46 1.47 2jqbA2 LYS 9 HG3 0.05 0.03 0.01 -0.04 1.46 1.51 2jqbA2 LYS 9 HD2 0.10 0.13 -0.26 -0.04 1.69 1.63 2jqbA2 LYS 9 HD3 0.07 -0.04 -0.03 -0.04 1.68 1.65 2jqbA2 LYS 9 HE2 0.07 0.05 -0.05 -0.04 2.99 3.03 2jqbA2 LYS 9 HE3 0.06 -0.04 -0.02 -0.04 2.99 2.94 2jqbA2 ASN 11 H 0.00 0.17 0.03 -0.55 8.53 8.18 2jqbA2 ASN 11 HA 0.16 -0.00 0.25 -0.75 4.76 4.42 2jqbA2 ASN 11 HB2 -0.31 0.00 0.13 -0.04 2.88 2.67 2jqbA2 ASN 11 HB3 -0.15 0.02 0.10 -0.04 2.79 2.72 2jqbA2 ASN 11 HD21 -0.51 0.01 0.03 -0.04 7.03 6.52 2jqbA2 ASN 11 HD22 -0.14 0.02 -0.03 -0.04 7.74 7.54 2jqbA2 SER 12 H 0.11 0.24 -0.50 -0.55 8.46 7.76 2jqbA2 SER 12 HA 0.10 0.08 0.08 -0.75 4.49 3.99 2jqbA2 SER 12 HB2 0.07 -0.04 -0.06 -0.04 3.95 3.88 2jqbA2 SER 12 HB3 0.07 0.06 0.04 -0.04 3.93 4.07 2jqbA2 TRP 14 H 0.38 0.39 0.08 -0.55 7.97 8.27 2jqbA2 TRP 14 HA 0.00 -0.08 0.28 -0.75 4.62 4.06 2jqbA2 TRP 14 HB2 0.00 0.16 -0.01 -0.04 3.23 3.35 2jqbA2 TRP 14 HB3 0.00 -0.07 0.09 -0.04 3.23 3.21 2jqbA2 TRP 14 HD1 0.00 -0.05 0.01 -0.04 7.22 7.14 2jqbA2 TRP 14 HE1 0.00 -0.03 0.02 -0.04 10.20 10.15 2jqbA2 TRP 14 HE3 0.00 0.01 0.05 -0.04 7.59 7.61 2jqbA2 TRP 14 HZ2 0.00 -0.01 0.02 -0.04 7.44 7.40 2jqbA2 TRP 14 HZ3 0.00 -0.01 0.02 -0.04 7.13 7.10 2jqbA2 TRP 14 HH2 0.00 -0.01 0.01 -0.04 7.19 7.15 2jqbA2 THR 15 H 0.14 0.47 0.51 -0.55 8.28 8.86 2jqbA2 THR 15 HA 0.09 0.17 0.64 -0.75 4.39 4.54 2jqbA2 THR 15 HB 0.06 -0.02 0.05 -0.04 4.32 4.37 2jqbA2 THR 15 HG23 0.09 -0.00 -0.19 -0.04 1.22 1.08