============================================================================= 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 -1.137 -2.717 -1.223 -99.200 -91.000 TRP6 2 1.020 -3.126 -3.692 -2.155 -99.200 -91.000 TYR 4 0.840 -0.178 -11.850 -8.037 -99.200 -91.000 HIS 5 0.900 5.160 -12.650 -6.205 -99.200 -91.000 HIS 7 0.900 5.287 -19.730 -11.233 -99.200 -91.000 TRP 12 1.040 5.000 -7.427 -15.104 -99.200 -91.000 TRP6 12 1.020 4.468 -7.827 -12.806 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yyfA20 ASP 1 HA 0.15 -0.04 0.19 -0.75 4.63 4.17 2yyfA20 ASP 1 HB2 0.04 0.02 0.05 -0.04 2.71 2.79 2yyfA20 ASP 1 HB3 -0.01 -0.00 -0.01 -0.04 2.70 2.64 2yyfA20 TRP 2 H 0.39 0.09 0.05 -0.55 7.97 7.96 2yyfA20 TRP 2 HA 0.07 0.14 0.25 -0.75 4.62 4.33 2yyfA20 TRP 2 HB2 0.05 0.01 0.15 -0.04 3.23 3.40 2yyfA20 TRP 2 HB3 0.04 -0.01 0.09 -0.04 3.23 3.30 2yyfA20 TRP 2 HD1 0.02 -0.02 0.05 -0.04 7.22 7.23 2yyfA20 TRP 2 HE1 0.01 -0.00 -0.02 -0.04 10.20 10.15 2yyfA20 TRP 2 HE3 0.04 0.02 0.06 -0.04 7.59 7.67 2yyfA20 TRP 2 HZ2 0.01 -0.00 -0.02 -0.04 7.44 7.38 2yyfA20 TRP 2 HZ3 0.01 -0.01 0.01 -0.04 7.13 7.11 2yyfA20 TRP 2 HH2 0.00 -0.00 -0.01 -0.04 7.19 7.14 2yyfA20 GLU 3 H -0.08 0.39 -0.81 -0.55 8.60 7.56 2yyfA20 GLU 3 HA -0.41 -0.03 0.45 -0.75 4.29 3.55 2yyfA20 GLU 3 HB2 -0.25 -0.08 -0.01 -0.04 2.09 1.71 2yyfA20 GLU 3 HB3 -0.06 0.07 0.00 -0.04 1.99 1.96 2yyfA20 GLU 3 HG2 -0.07 0.24 -0.09 -0.04 2.34 2.37 2yyfA20 GLU 3 HG3 -0.23 -0.08 0.05 -0.04 2.34 2.04 2yyfA20 TYR 4 H 0.03 0.04 0.17 -0.55 8.29 7.98 2yyfA20 TYR 4 HA 0.08 0.07 0.47 -0.75 4.56 4.43 2yyfA20 TYR 4 HB2 -0.00 0.01 0.13 -0.04 3.06 3.16 2yyfA20 TYR 4 HB3 -0.00 -0.04 0.08 -0.04 2.98 2.97 2yyfA20 TYR 4 HD2 0.03 -0.03 -0.05 -0.04 7.15 7.06 2yyfA20 TYR 4 HE2 -0.04 -0.07 -0.01 -0.04 6.85 6.69 2yyfA20 HIS 5 H -0.72 0.17 0.20 -0.55 8.41 7.52 2yyfA20 HIS 5 HA 0.12 0.12 0.85 -0.75 4.63 4.96 2yyfA20 HIS 5 HB2 -0.18 0.07 0.15 -0.04 3.26 3.26 2yyfA20 HIS 5 HB3 -0.04 0.03 0.05 -0.04 3.20 3.19 2yyfA20 HIS 5 HD2 -0.02 0.05 0.07 -0.04 6.97 7.03 2yyfA20 HIS 5 HE1 -0.03 -0.03 -0.04 -0.04 7.75 7.61 2yyfA20 ALA 6 H -0.52 0.16 0.18 -0.55 8.40 7.67 2yyfA20 ALA 6 HA -0.19 0.06 0.65 -0.75 4.34 4.10 2yyfA20 ALA 6 HB3 -0.27 0.02 0.09 -0.04 1.41 1.22 2yyfA20 HIS 7 H 0.02 0.06 0.16 -0.55 8.41 8.11 2yyfA20 HIS 7 HA -0.04 0.14 0.59 -0.75 4.63 4.57 2yyfA20 HIS 7 HB2 -0.02 0.01 0.09 -0.04 3.26 3.31 2yyfA20 HIS 7 HB3 -0.02 -0.03 0.18 -0.04 3.20 3.29 2yyfA20 HIS 7 HD2 -0.01 -0.02 -0.00 -0.04 6.97 6.90 2yyfA20 HIS 7 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 2yyfA20 PRO 8 HA -0.44 0.12 0.35 -0.51 4.44 3.96 2yyfA20 PRO 8 HB2 -0.14 0.04 -0.02 -0.04 2.28 2.11 2yyfA20 PRO 8 HB3 -0.20 0.02 0.07 -0.04 2.02 1.87 2yyfA20 PRO 8 HG2 -0.11 0.00 0.07 -0.04 2.03 1.95 2yyfA20 PRO 8 HG3 -0.04 0.05 0.07 -0.04 2.03 2.07 2yyfA20 PRO 8 HD2 -0.05 -0.03 0.19 -0.04 3.68 3.76 2yyfA20 PRO 8 HD3 0.02 0.12 0.18 -0.04 3.65 3.93 2yyfA20 LYS 9 H -0.26 0.06 -0.24 -0.55 8.42 7.43 2yyfA20 LYS 9 HA -0.24 0.21 0.57 -0.75 4.32 4.11 2yyfA20 LYS 9 HB2 -0.25 -0.01 -0.03 -0.04 1.87 1.54 2yyfA20 LYS 9 HB3 -0.57 -0.03 0.04 -0.04 1.79 1.19 2yyfA20 LYS 9 HG2 -0.50 0.01 0.01 -0.04 1.46 0.94 2yyfA20 LYS 9 HG3 -0.52 0.01 0.01 -0.04 1.46 0.92 2yyfA20 LYS 9 HD2 -0.16 -0.00 -0.04 -0.04 1.69 1.44 2yyfA20 LYS 9 HD3 -0.17 0.04 -0.00 -0.04 1.68 1.50 2yyfA20 LYS 9 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.88 2yyfA20 LYS 9 HE3 -0.06 -0.00 -0.04 -0.04 2.99 2.85 2yyfA20 ASN 11 H -0.14 0.13 0.06 -0.55 8.53 8.03 2yyfA20 ASN 11 HA -0.03 0.02 0.29 -0.75 4.76 4.29 2yyfA20 ASN 11 HB2 -0.03 0.07 0.12 -0.04 2.88 3.00 2yyfA20 ASN 11 HB3 -0.02 -0.15 0.18 -0.04 2.79 2.75 2yyfA20 ASN 11 HD21 0.02 -0.06 0.02 -0.04 7.03 6.97 2yyfA20 ASN 11 HD22 0.05 0.04 -0.05 -0.04 7.74 7.74 2yyfA20 SER 12 H 0.00 0.14 0.07 -0.55 8.46 8.14 2yyfA20 SER 12 HA 0.10 0.13 0.21 -0.75 4.49 4.17 2yyfA20 SER 12 HB2 0.00 0.03 0.14 -0.04 3.95 4.07 2yyfA20 SER 12 HB3 0.03 0.03 0.12 -0.04 3.93 4.07 2yyfA20 TRP 14 H 0.14 0.52 0.05 -0.55 7.97 8.13 2yyfA20 TRP 14 HA -0.01 -0.08 0.28 -0.75 4.62 4.05 2yyfA20 TRP 14 HB2 -0.02 0.14 -0.11 -0.04 3.23 3.20 2yyfA20 TRP 14 HB3 -0.01 -0.03 -0.05 -0.04 3.23 3.09 2yyfA20 TRP 14 HD1 -0.01 -0.01 0.06 -0.04 7.22 7.22 2yyfA20 TRP 14 HE1 -0.00 -0.04 0.01 -0.04 10.20 10.13 2yyfA20 TRP 14 HE3 -0.02 0.17 0.02 -0.04 7.59 7.71 2yyfA20 TRP 14 HZ2 -0.00 -0.04 -0.02 -0.04 7.44 7.33 2yyfA20 TRP 14 HZ3 -0.03 0.06 0.09 -0.04 7.13 7.21 2yyfA20 TRP 14 HH2 -0.08 0.07 -0.05 -0.04 7.19 7.09 2yyfA20 THR 15 H 0.13 0.61 1.45 -0.55 8.28 9.92 2yyfA20 THR 15 HA 0.08 0.07 0.32 -0.75 4.39 4.10 2yyfA20 THR 15 HB 0.04 0.00 0.16 -0.04 4.32 4.49 2yyfA20 THR 15 HG23 0.03 -0.02 0.06 -0.04 1.22 1.25