============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 2 1.040 -2.499 -1.974 -1.091 -99.200 -91.000 TRP6 2 1.020 -2.131 -4.232 -0.358 -99.200 -91.000 TYR 4 0.840 2.021 -4.981 -13.335 -99.200 -91.000 HIS 5 0.900 0.790 -9.337 -11.461 -99.200 -91.000 HIS 7 0.900 3.534 -10.545 -16.865 -99.200 -91.000 PHE 12 1.000 3.577 -21.592 -24.509 -99.200 -91.000 TRP 13 1.040 10.393 -24.258 -25.942 -99.200 -91.000 TRP6 13 1.020 12.494 -25.408 -25.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqcA2 ASP 1 HA -0.39 -0.05 0.19 -0.75 4.63 3.62 2jqcA2 ASP 1 HB2 -0.08 -0.01 -0.01 -0.04 2.71 2.57 2jqcA2 ASP 1 HB3 -0.05 -0.02 -0.08 -0.04 2.70 2.51 2jqcA2 TRP 2 H -0.09 0.10 0.01 -0.55 7.97 7.45 2jqcA2 TRP 2 HA 0.02 0.15 0.49 -0.75 4.62 4.53 2jqcA2 TRP 2 HB2 0.02 -0.03 0.18 -0.04 3.23 3.35 2jqcA2 TRP 2 HB3 0.01 0.03 0.15 -0.04 3.23 3.38 2jqcA2 TRP 2 HD1 0.01 -0.01 0.04 -0.04 7.22 7.21 2jqcA2 TRP 2 HE1 0.01 -0.01 0.00 -0.04 10.20 10.16 2jqcA2 TRP 2 HE3 0.01 0.06 -0.03 -0.04 7.59 7.59 2jqcA2 TRP 2 HZ2 0.00 -0.02 -0.01 -0.04 7.44 7.37 2jqcA2 TRP 2 HZ3 0.00 -0.01 -0.03 -0.04 7.13 7.06 2jqcA2 TRP 2 HH2 0.00 -0.02 -0.02 -0.04 7.19 7.12 2jqcA2 GLU 3 H 0.09 0.54 -0.19 -0.55 8.60 8.49 2jqcA2 GLU 3 HA 0.14 0.04 0.52 -0.75 4.29 4.24 2jqcA2 GLU 3 HB2 0.11 -0.11 0.13 -0.04 2.09 2.18 2jqcA2 GLU 3 HB3 0.06 -0.02 0.01 -0.04 1.99 2.00 2jqcA2 GLU 3 HG2 0.04 0.18 0.04 -0.04 2.34 2.56 2jqcA2 GLU 3 HG3 0.09 0.14 -0.20 -0.04 2.34 2.32 2jqcA2 TYR 4 H 0.23 0.06 0.12 -0.55 8.29 8.15 2jqcA2 TYR 4 HA 0.14 0.02 0.45 -0.75 4.56 4.41 2jqcA2 TYR 4 HB2 0.08 -0.02 0.14 -0.04 3.06 3.21 2jqcA2 TYR 4 HB3 0.07 -0.00 0.12 -0.04 2.98 3.13 2jqcA2 TYR 4 HD2 0.07 0.00 0.00 -0.04 7.15 7.19 2jqcA2 TYR 4 HE2 0.06 -0.03 0.03 -0.04 6.85 6.87 2jqcA2 HIS 5 H -0.25 0.05 0.15 -0.55 8.41 7.82 2jqcA2 HIS 5 HA -0.07 0.12 0.34 -0.75 4.63 4.26 2jqcA2 HIS 5 HB2 -0.10 -0.01 0.04 -0.04 3.26 3.15 2jqcA2 HIS 5 HB3 -0.15 0.04 0.09 -0.04 3.20 3.14 2jqcA2 HIS 5 HD2 -1.54 -0.07 0.04 -0.04 6.97 5.36 2jqcA2 HIS 5 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.65 2jqcA2 ALA 6 H -0.04 0.13 0.07 -0.55 8.40 8.01 2jqcA2 ALA 6 HA -0.07 0.12 0.61 -0.75 4.34 4.24 2jqcA2 ALA 6 HB3 -0.03 0.01 0.12 -0.04 1.41 1.46 2jqcA2 HIS 7 H -0.24 0.37 0.10 -0.55 8.41 8.09 2jqcA2 HIS 7 HA -0.50 0.03 0.42 -0.75 4.63 3.83 2jqcA2 HIS 7 HB2 -0.17 -0.02 0.08 -0.04 3.26 3.11 2jqcA2 HIS 7 HB3 0.02 -0.02 0.11 -0.04 3.20 3.27 2jqcA2 HIS 7 HD2 0.02 -0.05 -0.21 -0.04 6.97 6.68 2jqcA2 HIS 7 HE1 0.07 -0.05 0.00 -0.04 7.75 7.73 2jqcA2 PRO 8 HA -0.09 0.07 0.32 -0.51 4.44 4.23 2jqcA2 PRO 8 HB2 -0.10 0.06 0.02 -0.04 2.28 2.22 2jqcA2 PRO 8 HB3 -0.09 0.04 0.12 -0.04 2.02 2.05 2jqcA2 PRO 8 HG2 -0.36 0.00 0.05 -0.04 2.03 1.67 2jqcA2 PRO 8 HG3 -0.14 0.04 0.07 -0.04 2.03 1.95 2jqcA2 PRO 8 HD2 -0.80 0.05 0.21 -0.04 3.68 3.10 2jqcA2 PRO 8 HD3 -0.21 0.18 0.23 -0.04 3.65 3.81 2jqcA2 LYS 9 H -0.02 0.12 0.11 -0.55 8.42 8.07 2jqcA2 LYS 9 HA 0.05 0.22 0.45 -0.75 4.32 4.28 2jqcA2 LYS 9 HB2 0.02 0.09 0.07 -0.04 1.87 2.01 2jqcA2 LYS 9 HB3 0.03 -0.04 0.03 -0.04 1.79 1.76 2jqcA2 LYS 9 HG2 0.03 0.03 -0.03 -0.04 1.46 1.45 2jqcA2 LYS 9 HG3 0.04 -0.23 0.01 -0.04 1.46 1.24 2jqcA2 LYS 9 HD2 0.04 0.06 0.05 -0.04 1.69 1.80 2jqcA2 LYS 9 HD3 0.03 0.04 0.01 -0.04 1.68 1.72 2jqcA2 LYS 9 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 2jqcA2 LYS 9 HE3 0.02 -0.03 0.04 -0.04 2.99 2.98 2jqcA2 ASN 11 H 0.06 0.18 0.12 -0.55 8.53 8.34 2jqcA2 ASN 11 HA 0.10 0.01 0.31 -0.75 4.76 4.43 2jqcA2 ASN 11 HB2 0.04 0.02 0.07 -0.04 2.88 2.98 2jqcA2 ASN 11 HB3 0.06 -0.02 -0.10 -0.04 2.79 2.69 2jqcA2 ASN 11 HD21 -0.01 0.00 0.05 -0.04 7.03 7.04 2jqcA2 ASN 11 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 2jqcA2 SER 12 H 0.10 0.31 0.31 -0.55 8.46 8.63 2jqcA2 SER 12 HA 0.12 0.07 0.34 -0.75 4.49 4.26 2jqcA2 SER 12 HB2 0.07 0.09 0.12 -0.04 3.95 4.19 2jqcA2 SER 12 HB3 0.06 0.01 0.15 -0.04 3.93 4.10 2jqcA2 PHE 13 H 0.28 0.11 -0.43 -0.55 8.34 7.75 2jqcA2 PHE 13 HA 0.06 0.08 0.49 -0.75 4.62 4.49 2jqcA2 PHE 13 HB2 0.07 -0.00 0.01 -0.04 3.15 3.19 2jqcA2 PHE 13 HB3 0.12 0.01 -0.05 -0.04 3.06 3.09 2jqcA2 PHE 13 HD2 0.11 0.00 -0.09 -0.04 7.28 7.26 2jqcA2 PHE 13 HE2 0.08 -0.00 -0.03 -0.04 7.38 7.39 2jqcA2 PHE 13 HZ 0.05 -0.00 -0.01 -0.04 7.32 7.31 2jqcA2 TRP 14 H 0.35 0.44 -0.23 -0.55 7.97 7.98 2jqcA2 TRP 14 HA -0.08 0.13 0.50 -0.75 4.62 4.42 2jqcA2 TRP 14 HB2 0.12 -0.06 0.05 -0.04 3.23 3.31 2jqcA2 TRP 14 HB3 0.04 0.06 0.03 -0.04 3.23 3.32 2jqcA2 TRP 14 HD1 0.11 -0.01 -0.01 -0.04 7.22 7.26 2jqcA2 TRP 14 HE1 0.04 -0.01 0.01 -0.04 10.20 10.20 2jqcA2 TRP 14 HE3 0.01 0.01 -0.08 -0.04 7.59 7.50 2jqcA2 TRP 14 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.41 2jqcA2 TRP 14 HZ3 0.01 -0.01 -0.01 -0.04 7.13 7.08 2jqcA2 TRP 14 HH2 0.01 -0.01 0.01 -0.04 7.19 7.15 2jqcA2 THR 15 H 0.07 0.25 -0.45 -0.55 8.28 7.60 2jqcA2 THR 15 HA -0.02 0.08 0.31 -0.75 4.39 4.01 2jqcA2 THR 15 HB -0.00 0.13 0.09 -0.04 4.32 4.50 2jqcA2 THR 15 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.20