============================================================================= 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 -0.666 -5.157 -3.939 -99.200 -91.000 TRP6 2 1.020 -1.380 -5.432 -6.217 -99.200 -91.000 TYR 4 0.840 1.942 -5.072 -12.786 -99.200 -91.000 HIS 5 0.900 0.996 -9.444 -10.837 -99.200 -91.000 HIS 7 0.900 3.687 -10.907 -16.313 -99.200 -91.000 PHE 12 1.000 3.390 -21.637 -24.105 -99.200 -91.000 TRP 13 1.040 10.940 -23.856 -25.383 -99.200 -91.000 TRP6 13 1.020 9.656 -23.496 -27.378 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqcA6 ASP 1 HA 0.10 -0.07 0.18 -0.75 4.63 4.09 2jqcA6 ASP 1 HB2 0.05 -0.00 0.01 -0.04 2.71 2.73 2jqcA6 ASP 1 HB3 0.04 -0.02 -0.02 -0.04 2.70 2.66 2jqcA6 TRP 2 H 0.27 0.10 0.03 -0.55 7.97 7.82 2jqcA6 TRP 2 HA 0.02 0.09 0.63 -0.75 4.62 4.61 2jqcA6 TRP 2 HB2 0.01 -0.02 0.10 -0.04 3.23 3.28 2jqcA6 TRP 2 HB3 0.01 -0.04 0.19 -0.04 3.23 3.35 2jqcA6 TRP 2 HD1 0.00 -0.02 0.01 -0.04 7.22 7.18 2jqcA6 TRP 2 HE1 -0.01 -0.04 -0.01 -0.04 10.20 10.10 2jqcA6 TRP 2 HE3 0.02 -0.04 -0.04 -0.04 7.59 7.49 2jqcA6 TRP 2 HZ2 -0.08 -0.04 0.01 -0.04 7.44 7.28 2jqcA6 TRP 2 HZ3 -0.02 -0.04 -0.03 -0.04 7.13 7.00 2jqcA6 TRP 2 HH2 -0.25 -0.05 0.02 -0.04 7.19 6.87 2jqcA6 GLU 3 H -0.18 0.30 0.16 -0.55 8.60 8.33 2jqcA6 GLU 3 HA -0.10 0.05 0.54 -0.75 4.29 4.03 2jqcA6 GLU 3 HB2 -0.11 -0.07 0.12 -0.04 2.09 1.99 2jqcA6 GLU 3 HB3 -0.08 0.04 0.08 -0.04 1.99 1.99 2jqcA6 GLU 3 HG2 -0.19 0.03 0.09 -0.04 2.34 2.22 2jqcA6 GLU 3 HG3 -0.27 0.09 -0.20 -0.04 2.34 1.92 2jqcA6 TYR 4 H -0.06 0.07 0.12 -0.55 8.29 7.87 2jqcA6 TYR 4 HA -0.40 0.02 0.36 -0.75 4.56 3.78 2jqcA6 TYR 4 HB2 -0.08 -0.02 0.14 -0.04 3.06 3.06 2jqcA6 TYR 4 HB3 -0.10 -0.00 0.12 -0.04 2.98 2.96 2jqcA6 TYR 4 HD2 0.00 0.00 -0.01 -0.04 7.15 7.11 2jqcA6 TYR 4 HE2 0.04 -0.03 0.03 -0.04 6.85 6.85 2jqcA6 HIS 5 H -0.73 0.06 0.16 -0.55 8.41 7.35 2jqcA6 HIS 5 HA -0.42 0.10 0.32 -0.75 4.63 3.88 2jqcA6 HIS 5 HB2 -0.08 -0.00 0.03 -0.04 3.26 3.16 2jqcA6 HIS 5 HB3 -0.10 0.04 0.10 -0.04 3.20 3.19 2jqcA6 HIS 5 HD2 -1.71 -0.07 0.05 -0.04 6.97 5.19 2jqcA6 HIS 5 HE1 0.05 0.01 -0.04 -0.04 7.75 7.73 2jqcA6 ALA 6 H -0.11 0.12 0.07 -0.55 8.40 7.93 2jqcA6 ALA 6 HA -0.11 0.12 0.57 -0.75 4.34 4.16 2jqcA6 ALA 6 HB3 -0.06 0.00 0.12 -0.04 1.41 1.43 2jqcA6 HIS 7 H -0.27 0.41 0.11 -0.55 8.41 8.11 2jqcA6 HIS 7 HA -0.46 0.03 0.42 -0.75 4.63 3.87 2jqcA6 HIS 7 HB2 -0.24 -0.02 0.08 -0.04 3.26 3.05 2jqcA6 HIS 7 HB3 -0.02 -0.02 0.12 -0.04 3.20 3.23 2jqcA6 HIS 7 HD2 0.00 -0.07 -0.19 -0.04 6.97 6.67 2jqcA6 HIS 7 HE1 0.06 -0.05 -0.00 -0.04 7.75 7.71 2jqcA6 PRO 8 HA -0.11 0.08 0.33 -0.51 4.44 4.23 2jqcA6 PRO 8 HB2 -0.11 0.05 0.03 -0.04 2.28 2.20 2jqcA6 PRO 8 HB3 -0.10 0.05 0.12 -0.04 2.02 2.05 2jqcA6 PRO 8 HG2 -0.35 -0.00 0.04 -0.04 2.03 1.68 2jqcA6 PRO 8 HG3 -0.13 0.04 0.07 -0.04 2.03 1.97 2jqcA6 PRO 8 HD2 -0.68 0.05 0.21 -0.04 3.68 3.22 2jqcA6 PRO 8 HD3 -0.20 0.18 0.23 -0.04 3.65 3.81 2jqcA6 LYS 9 H -0.04 0.12 0.11 -0.55 8.42 8.05 2jqcA6 LYS 9 HA 0.02 0.22 0.41 -0.75 4.32 4.21 2jqcA6 LYS 9 HB2 0.00 0.08 0.08 -0.04 1.87 1.99 2jqcA6 LYS 9 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 2jqcA6 LYS 9 HG2 0.02 0.03 -0.04 -0.04 1.46 1.43 2jqcA6 LYS 9 HG3 0.03 -0.21 -0.03 -0.04 1.46 1.20 2jqcA6 LYS 9 HD2 0.03 0.06 0.04 -0.04 1.69 1.78 2jqcA6 LYS 9 HD3 0.01 0.04 0.00 -0.04 1.68 1.70 2jqcA6 LYS 9 HE2 0.01 -0.04 0.03 -0.04 2.99 2.95 2jqcA6 LYS 9 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 2jqcA6 ASN 11 H 0.05 0.18 0.12 -0.55 8.53 8.34 2jqcA6 ASN 11 HA 0.10 0.00 0.30 -0.75 4.76 4.41 2jqcA6 ASN 11 HB2 0.02 0.01 0.06 -0.04 2.88 2.94 2jqcA6 ASN 11 HB3 0.05 0.00 -0.15 -0.04 2.79 2.65 2jqcA6 ASN 11 HD21 0.06 0.01 -0.18 -0.04 7.03 6.88 2jqcA6 ASN 11 HD22 0.06 0.02 -0.08 -0.04 7.74 7.71 2jqcA6 SER 12 H 0.09 0.42 0.81 -0.55 8.46 9.24 2jqcA6 SER 12 HA 0.10 0.06 0.43 -0.75 4.49 4.34 2jqcA6 SER 12 HB2 0.05 0.04 0.19 -0.04 3.95 4.19 2jqcA6 SER 12 HB3 0.07 0.06 0.10 -0.04 3.93 4.11 2jqcA6 PHE 13 H 0.29 0.08 -0.39 -0.55 8.34 7.77 2jqcA6 PHE 13 HA 0.07 0.10 0.47 -0.75 4.62 4.51 2jqcA6 PHE 13 HB2 0.09 -0.02 0.02 -0.04 3.15 3.19 2jqcA6 PHE 13 HB3 0.16 -0.01 -0.05 -0.04 3.06 3.11 2jqcA6 PHE 13 HD2 0.19 -0.01 -0.08 -0.04 7.28 7.33 2jqcA6 PHE 13 HE2 0.11 -0.01 -0.02 -0.04 7.38 7.42 2jqcA6 PHE 13 HZ 0.06 -0.01 -0.01 -0.04 7.32 7.31 2jqcA6 TRP 14 H 0.36 0.41 -0.34 -0.55 7.97 7.85 2jqcA6 TRP 14 HA -0.08 0.11 0.49 -0.75 4.62 4.38 2jqcA6 TRP 14 HB2 0.10 -0.07 0.07 -0.04 3.23 3.28 2jqcA6 TRP 14 HB3 0.03 0.05 0.03 -0.04 3.23 3.31 2jqcA6 TRP 14 HD1 0.01 -0.01 -0.01 -0.04 7.22 7.16 2jqcA6 TRP 14 HE1 0.01 -0.02 0.02 -0.04 10.20 10.17 2jqcA6 TRP 14 HE3 0.18 -0.01 -0.07 -0.04 7.59 7.65 2jqcA6 TRP 14 HZ2 0.02 -0.01 0.01 -0.04 7.44 7.42 2jqcA6 TRP 14 HZ3 0.13 -0.01 -0.02 -0.04 7.13 7.19 2jqcA6 TRP 14 HH2 0.04 -0.01 0.00 -0.04 7.19 7.18 2jqcA6 THR 15 H 0.07 0.26 -0.47 -0.55 8.28 7.59 2jqcA6 THR 15 HA 0.01 0.08 0.29 -0.75 4.39 4.02 2jqcA6 THR 15 HB -0.00 0.13 0.10 -0.04 4.32 4.51 2jqcA6 THR 15 HG23 -0.00 -0.01 0.04 -0.04 1.22 1.20