============================================================================= 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 -2.203 -3.537 -2.188 -99.200 -91.000 TRP6 2 1.020 -4.289 -2.352 -2.090 -99.200 -91.000 TYR 4 0.840 3.077 -5.236 -13.127 -99.200 -91.000 HIS 5 0.900 1.401 -9.218 -11.353 -99.200 -91.000 HIS 7 0.900 4.274 -10.956 -16.646 -99.200 -91.000 PHE 12 1.000 3.609 -22.800 -23.610 -99.200 -91.000 TRP 13 1.040 8.721 -21.947 -25.316 -99.200 -91.000 TRP6 13 1.020 7.406 -23.054 -26.993 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqcA1 ASP 1 HA -0.33 -0.07 0.20 -0.75 4.63 3.68 2jqcA1 ASP 1 HB2 -0.20 -0.01 0.03 -0.04 2.71 2.49 2jqcA1 ASP 1 HB3 -0.26 -0.02 0.01 -0.04 2.70 2.40 2jqcA1 TRP 2 H 0.11 0.21 0.07 -0.55 7.97 7.80 2jqcA1 TRP 2 HA 0.02 0.07 0.73 -0.75 4.62 4.68 2jqcA1 TRP 2 HB2 0.02 -0.04 0.06 -0.04 3.23 3.23 2jqcA1 TRP 2 HB3 0.02 0.05 0.03 -0.04 3.23 3.30 2jqcA1 TRP 2 HD1 0.01 -0.04 0.03 -0.04 7.22 7.17 2jqcA1 TRP 2 HE1 0.00 -0.04 -0.02 -0.04 10.20 10.09 2jqcA1 TRP 2 HE3 0.01 -0.05 -0.04 -0.04 7.59 7.48 2jqcA1 TRP 2 HZ2 0.00 -0.03 -0.03 -0.04 7.44 7.34 2jqcA1 TRP 2 HZ3 0.01 -0.03 -0.02 -0.04 7.13 7.04 2jqcA1 TRP 2 HH2 0.00 -0.03 -0.02 -0.04 7.19 7.10 2jqcA1 GLU 3 H 0.16 0.12 0.07 -0.55 8.60 8.40 2jqcA1 GLU 3 HA 0.15 0.10 0.63 -0.75 4.29 4.41 2jqcA1 GLU 3 HB2 0.11 -0.04 0.14 -0.04 2.09 2.27 2jqcA1 GLU 3 HB3 0.08 0.00 0.09 -0.04 1.99 2.12 2jqcA1 GLU 3 HG2 0.11 -0.05 0.02 -0.04 2.34 2.38 2jqcA1 GLU 3 HG3 0.10 0.15 -0.25 -0.04 2.34 2.30 2jqcA1 TYR 4 H 0.22 0.09 0.13 -0.55 8.29 8.18 2jqcA1 TYR 4 HA 0.12 0.05 0.54 -0.75 4.56 4.52 2jqcA1 TYR 4 HB2 0.05 -0.01 0.13 -0.04 3.06 3.19 2jqcA1 TYR 4 HB3 0.03 -0.01 0.13 -0.04 2.98 3.09 2jqcA1 TYR 4 HD2 0.02 -0.02 0.01 -0.04 7.15 7.12 2jqcA1 TYR 4 HE2 -0.02 -0.03 0.04 -0.04 6.85 6.80 2jqcA1 HIS 5 H -0.26 0.08 0.16 -0.55 8.41 7.84 2jqcA1 HIS 5 HA -0.12 0.09 0.33 -0.75 4.63 4.18 2jqcA1 HIS 5 HB2 -0.15 -0.00 0.03 -0.04 3.26 3.10 2jqcA1 HIS 5 HB3 -0.19 0.05 0.09 -0.04 3.20 3.10 2jqcA1 HIS 5 HD2 -0.11 0.08 -0.30 -0.04 6.97 6.60 2jqcA1 HIS 5 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.70 2jqcA1 ALA 6 H -0.01 0.13 0.07 -0.55 8.40 8.04 2jqcA1 ALA 6 HA -0.07 0.12 0.54 -0.75 4.34 4.17 2jqcA1 ALA 6 HB3 -0.00 0.01 0.12 -0.04 1.41 1.49 2jqcA1 HIS 7 H -0.32 0.41 0.13 -0.55 8.41 8.08 2jqcA1 HIS 7 HA -0.22 0.03 0.42 -0.75 4.63 4.11 2jqcA1 HIS 7 HB2 -0.40 -0.02 0.08 -0.04 3.26 2.89 2jqcA1 HIS 7 HB3 -0.04 -0.02 0.13 -0.04 3.20 3.22 2jqcA1 HIS 7 HD2 0.02 -0.08 -0.19 -0.04 6.97 6.68 2jqcA1 HIS 7 HE1 0.04 -0.05 0.00 -0.04 7.75 7.70 2jqcA1 PRO 8 HA -0.08 0.08 0.35 -0.51 4.44 4.28 2jqcA1 PRO 8 HB2 -0.11 0.05 0.02 -0.04 2.28 2.21 2jqcA1 PRO 8 HB3 -0.08 0.05 0.12 -0.04 2.02 2.06 2jqcA1 PRO 8 HG2 -0.33 -0.01 0.03 -0.04 2.03 1.69 2jqcA1 PRO 8 HG3 -0.12 0.04 0.07 -0.04 2.03 1.97 2jqcA1 PRO 8 HD2 -0.56 0.05 0.21 -0.04 3.68 3.33 2jqcA1 PRO 8 HD3 -0.09 0.18 0.23 -0.04 3.65 3.93 2jqcA1 LYS 9 H -0.03 0.13 0.11 -0.55 8.42 8.07 2jqcA1 LYS 9 HA 0.04 0.22 0.49 -0.75 4.32 4.31 2jqcA1 LYS 9 HB2 0.03 0.09 0.07 -0.04 1.87 2.02 2jqcA1 LYS 9 HB3 0.02 -0.03 0.05 -0.04 1.79 1.80 2jqcA1 LYS 9 HG2 0.05 0.01 -0.08 -0.04 1.46 1.40 2jqcA1 LYS 9 HG3 0.07 -0.17 0.00 -0.04 1.46 1.32 2jqcA1 LYS 9 HD2 0.04 0.03 -0.00 -0.04 1.69 1.72 2jqcA1 LYS 9 HD3 0.06 0.01 0.00 -0.04 1.68 1.70 2jqcA1 LYS 9 HE2 0.07 -0.01 0.04 -0.04 2.99 3.06 2jqcA1 LYS 9 HE3 0.06 0.04 -0.03 -0.04 2.99 3.03 2jqcA1 ASN 11 H 0.10 0.18 0.12 -0.55 8.53 8.38 2jqcA1 ASN 11 HA 0.31 0.01 0.30 -0.75 4.76 4.63 2jqcA1 ASN 11 HB2 0.14 0.02 0.08 -0.04 2.88 3.08 2jqcA1 ASN 11 HB3 0.11 -0.02 -0.10 -0.04 2.79 2.75 2jqcA1 ASN 11 HD21 0.21 0.00 0.06 -0.04 7.03 7.26 2jqcA1 ASN 11 HD22 0.14 0.03 0.00 -0.04 7.74 7.87 2jqcA1 SER 12 H 0.08 0.32 0.23 -0.55 8.46 8.54 2jqcA1 SER 12 HA 0.09 0.07 0.34 -0.75 4.49 4.23 2jqcA1 SER 12 HB2 0.02 0.09 0.12 -0.04 3.95 4.15 2jqcA1 SER 12 HB3 0.02 0.01 0.15 -0.04 3.93 4.07 2jqcA1 PHE 13 H 0.09 0.11 -0.45 -0.55 8.34 7.53 2jqcA1 PHE 13 HA -0.21 0.08 0.49 -0.75 4.62 4.22 2jqcA1 PHE 13 HB2 -0.28 -0.00 0.02 -0.04 3.15 2.84 2jqcA1 PHE 13 HB3 -0.65 0.01 -0.04 -0.04 3.06 2.34 2jqcA1 PHE 13 HD2 -1.37 0.00 -0.09 -0.04 7.28 5.77 2jqcA1 PHE 13 HE2 -0.66 0.00 -0.02 -0.04 7.38 6.65 2jqcA1 PHE 13 HZ -0.27 -0.00 -0.01 -0.04 7.32 7.00 2jqcA1 TRP 14 H 0.13 0.45 -0.22 -0.55 7.97 7.78 2jqcA1 TRP 14 HA -0.08 0.13 0.55 -0.75 4.62 4.48 2jqcA1 TRP 14 HB2 0.05 0.10 0.06 -0.04 3.23 3.40 2jqcA1 TRP 14 HB3 0.03 -0.01 0.12 -0.04 3.23 3.34 2jqcA1 TRP 14 HD1 0.11 0.07 0.09 -0.04 7.22 7.44 2jqcA1 TRP 14 HE1 0.10 -0.02 -0.00 -0.04 10.20 10.23 2jqcA1 TRP 14 HE3 0.04 0.04 0.01 -0.04 7.59 7.63 2jqcA1 TRP 14 HZ2 0.08 -0.01 -0.02 -0.04 7.44 7.45 2jqcA1 TRP 14 HZ3 0.11 0.00 -0.01 -0.04 7.13 7.19 2jqcA1 TRP 14 HH2 0.15 -0.01 -0.02 -0.04 7.19 7.28 2jqcA1 THR 15 H 0.04 0.30 -0.46 -0.55 8.28 7.62 2jqcA1 THR 15 HA 0.07 0.09 0.38 -0.75 4.39 4.17 2jqcA1 THR 15 HB 0.00 0.14 0.10 -0.04 4.32 4.52 2jqcA1 THR 15 HG23 0.02 -0.01 0.04 -0.04 1.22 1.22