============================================================================= 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 -1.947 -4.563 -1.595 -99.200 -91.000 TRP6 2 1.020 -3.525 -3.453 -0.164 -99.200 -91.000 TYR 4 0.840 2.544 -4.446 -13.496 -99.200 -91.000 HIS 5 0.900 1.235 -8.960 -11.866 -99.200 -91.000 HIS 7 0.900 4.384 -11.125 -16.886 -99.200 -91.000 PHE 12 1.000 3.176 -21.797 -24.177 -99.200 -91.000 TRP 13 1.040 9.632 -24.706 -26.246 -99.200 -91.000 TRP6 13 1.020 12.002 -24.833 -26.612 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqcA17 ASP 1 HA -0.41 -0.07 0.18 -0.75 4.63 3.59 2jqcA17 ASP 1 HB2 -0.10 0.00 0.02 -0.04 2.71 2.59 2jqcA17 ASP 1 HB3 -0.07 -0.02 -0.01 -0.04 2.70 2.56 2jqcA17 TRP 2 H 0.01 0.10 0.02 -0.55 7.97 7.55 2jqcA17 TRP 2 HA 0.01 0.11 0.54 -0.75 4.62 4.53 2jqcA17 TRP 2 HB2 0.01 -0.04 0.20 -0.04 3.23 3.36 2jqcA17 TRP 2 HB3 0.00 0.04 0.11 -0.04 3.23 3.35 2jqcA17 TRP 2 HD1 0.00 0.03 -0.01 -0.04 7.22 7.20 2jqcA17 TRP 2 HE1 0.00 -0.01 -0.02 -0.04 10.20 10.14 2jqcA17 TRP 2 HE3 0.00 -0.01 0.05 -0.04 7.59 7.59 2jqcA17 TRP 2 HZ2 0.00 -0.00 -0.00 -0.04 7.44 7.39 2jqcA17 TRP 2 HZ3 0.00 -0.01 0.01 -0.04 7.13 7.10 2jqcA17 TRP 2 HH2 0.00 -0.01 0.00 -0.04 7.19 7.15 2jqcA17 GLU 3 H 0.09 0.44 0.14 -0.55 8.60 8.73 2jqcA17 GLU 3 HA 0.13 0.05 0.54 -0.75 4.29 4.26 2jqcA17 GLU 3 HB2 0.11 -0.11 0.14 -0.04 2.09 2.19 2jqcA17 GLU 3 HB3 0.07 0.02 0.06 -0.04 1.99 2.10 2jqcA17 GLU 3 HG2 0.06 0.09 0.08 -0.04 2.34 2.54 2jqcA17 GLU 3 HG3 0.10 0.12 -0.19 -0.04 2.34 2.33 2jqcA17 TYR 4 H 0.23 0.07 0.11 -0.55 8.29 8.15 2jqcA17 TYR 4 HA 0.10 0.02 0.42 -0.75 4.56 4.34 2jqcA17 TYR 4 HB2 0.07 -0.02 0.13 -0.04 3.06 3.20 2jqcA17 TYR 4 HB3 0.08 -0.00 0.12 -0.04 2.98 3.13 2jqcA17 TYR 4 HD2 0.08 -0.01 -0.02 -0.04 7.15 7.16 2jqcA17 TYR 4 HE2 0.06 -0.03 0.03 -0.04 6.85 6.87 2jqcA17 HIS 5 H -0.32 0.06 0.16 -0.55 8.41 7.77 2jqcA17 HIS 5 HA -0.08 0.10 0.30 -0.75 4.63 4.20 2jqcA17 HIS 5 HB2 -0.10 0.00 -0.00 -0.04 3.26 3.12 2jqcA17 HIS 5 HB3 -0.15 0.05 0.09 -0.04 3.20 3.14 2jqcA17 HIS 5 HD2 -1.60 -0.07 0.04 -0.04 6.97 5.30 2jqcA17 HIS 5 HE1 0.01 0.01 -0.02 -0.04 7.75 7.70 2jqcA17 ALA 6 H -0.02 0.13 0.06 -0.55 8.40 8.03 2jqcA17 ALA 6 HA -0.02 0.12 0.64 -0.75 4.34 4.33 2jqcA17 ALA 6 HB3 -0.01 0.01 0.11 -0.04 1.41 1.47 2jqcA17 HIS 7 H -0.20 0.34 0.04 -0.55 8.41 8.05 2jqcA17 HIS 7 HA -0.50 0.03 0.43 -0.75 4.63 3.83 2jqcA17 HIS 7 HB2 -0.29 -0.02 0.09 -0.04 3.26 3.00 2jqcA17 HIS 7 HB3 -0.05 -0.03 0.12 -0.04 3.20 3.20 2jqcA17 HIS 7 HD2 0.00 -0.09 -0.16 -0.04 6.97 6.68 2jqcA17 HIS 7 HE1 0.02 -0.06 -0.00 -0.04 7.75 7.67 2jqcA17 PRO 8 HA -0.13 0.08 0.39 -0.51 4.44 4.27 2jqcA17 PRO 8 HB2 -0.13 0.05 0.02 -0.04 2.28 2.18 2jqcA17 PRO 8 HB3 -0.12 0.05 0.13 -0.04 2.02 2.03 2jqcA17 PRO 8 HG2 -0.35 -0.01 0.03 -0.04 2.03 1.66 2jqcA17 PRO 8 HG3 -0.14 0.04 0.07 -0.04 2.03 1.95 2jqcA17 PRO 8 HD2 -0.58 0.04 0.22 -0.04 3.68 3.32 2jqcA17 PRO 8 HD3 -0.24 0.18 0.23 -0.04 3.65 3.79 2jqcA17 LYS 9 H -0.06 0.13 0.10 -0.55 8.42 8.04 2jqcA17 LYS 9 HA 0.01 0.20 0.42 -0.75 4.32 4.20 2jqcA17 LYS 9 HB2 0.01 0.08 0.08 -0.04 1.87 1.99 2jqcA17 LYS 9 HB3 0.01 -0.02 0.05 -0.04 1.79 1.79 2jqcA17 LYS 9 HG2 0.03 0.01 -0.08 -0.04 1.46 1.39 2jqcA17 LYS 9 HG3 0.04 -0.16 -0.02 -0.04 1.46 1.28 2jqcA17 LYS 9 HD2 0.03 0.03 -0.00 -0.04 1.69 1.70 2jqcA17 LYS 9 HD3 0.04 0.01 -0.00 -0.04 1.68 1.68 2jqcA17 LYS 9 HE2 0.05 -0.01 0.04 -0.04 2.99 3.04 2jqcA17 LYS 9 HE3 0.04 0.04 -0.02 -0.04 2.99 3.01 2jqcA17 ASN 11 H 0.06 0.18 0.10 -0.55 8.53 8.33 2jqcA17 ASN 11 HA 0.14 0.00 0.28 -0.75 4.76 4.43 2jqcA17 ASN 11 HB2 0.08 0.01 0.04 -0.04 2.88 2.96 2jqcA17 ASN 11 HB3 0.08 0.00 -0.19 -0.04 2.79 2.65 2jqcA17 ASN 11 HD21 0.10 -0.00 -0.20 -0.04 7.03 6.88 2jqcA17 ASN 11 HD22 0.15 0.03 -0.11 -0.04 7.74 7.77 2jqcA17 SER 12 H 0.09 0.36 0.67 -0.55 8.46 9.03 2jqcA17 SER 12 HA 0.08 0.07 0.38 -0.75 4.49 4.26 2jqcA17 SER 12 HB2 0.04 0.02 0.12 -0.04 3.95 4.09 2jqcA17 SER 12 HB3 0.04 0.00 0.14 -0.04 3.93 4.07 2jqcA17 PHE 13 H 0.27 0.08 -0.45 -0.55 8.34 7.68 2jqcA17 PHE 13 HA 0.07 0.08 0.45 -0.75 4.62 4.46 2jqcA17 PHE 13 HB2 0.06 -0.02 0.02 -0.04 3.15 3.17 2jqcA17 PHE 13 HB3 0.10 0.00 -0.05 -0.04 3.06 3.08 2jqcA17 PHE 13 HD2 0.09 -0.00 -0.08 -0.04 7.28 7.24 2jqcA17 PHE 13 HE2 0.06 -0.01 -0.02 -0.04 7.38 7.38 2jqcA17 PHE 13 HZ 0.05 -0.01 -0.01 -0.04 7.32 7.32 2jqcA17 TRP 14 H 0.32 0.41 -0.37 -0.55 7.97 7.78 2jqcA17 TRP 14 HA -0.11 0.20 0.74 -0.75 4.62 4.69 2jqcA17 TRP 14 HB2 0.14 -0.07 -0.07 -0.04 3.23 3.19 2jqcA17 TRP 14 HB3 0.06 0.04 0.08 -0.04 3.23 3.37 2jqcA17 TRP 14 HD1 -0.02 0.04 0.01 -0.04 7.22 7.21 2jqcA17 TRP 14 HE1 0.00 -0.01 0.01 -0.04 10.20 10.16 2jqcA17 TRP 14 HE3 0.02 0.01 0.04 -0.04 7.59 7.62 2jqcA17 TRP 14 HZ2 0.01 -0.01 0.01 -0.04 7.44 7.41 2jqcA17 TRP 14 HZ3 0.01 -0.02 0.02 -0.04 7.13 7.10 2jqcA17 TRP 14 HH2 0.01 -0.01 0.01 -0.04 7.19 7.16 2jqcA17 THR 15 H 0.00 0.37 -0.38 -0.55 8.28 7.73 2jqcA17 THR 15 HA -0.07 0.09 0.39 -0.75 4.39 4.04 2jqcA17 THR 15 HB 0.00 -0.02 0.15 -0.04 4.32 4.41 2jqcA17 THR 15 HG23 -0.06 0.01 0.04 -0.04 1.22 1.17