============================================================================= 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 -0.836 -3.194 -0.973 -99.200 -91.000 TRP6 2 1.020 -2.733 -4.615 -1.369 -99.200 -91.000 TYR 4 0.840 -0.269 -11.898 -8.279 -99.200 -91.000 HIS 5 0.900 5.050 -12.545 -6.292 -99.200 -91.000 HIS 7 0.900 5.295 -19.728 -11.163 -99.200 -91.000 TRP 12 1.040 5.090 -7.419 -15.277 -99.200 -91.000 TRP6 12 1.020 4.488 -7.797 -12.993 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yyfA19 ASP 1 HA 0.12 -0.11 0.23 -0.75 4.63 4.11 2yyfA19 ASP 1 HB2 0.07 0.02 0.10 -0.04 2.71 2.86 2yyfA19 ASP 1 HB3 0.05 -0.03 -0.01 -0.04 2.70 2.67 2yyfA19 TRP 2 H 0.12 0.09 0.05 -0.55 7.97 7.68 2yyfA19 TRP 2 HA 0.07 0.24 0.79 -0.75 4.62 4.97 2yyfA19 TRP 2 HB2 0.06 -0.00 0.13 -0.04 3.23 3.38 2yyfA19 TRP 2 HB3 0.04 0.05 -0.08 -0.04 3.23 3.19 2yyfA19 TRP 2 HD1 0.03 0.03 -0.00 -0.04 7.22 7.23 2yyfA19 TRP 2 HE1 0.02 -0.00 -0.02 -0.04 10.20 10.15 2yyfA19 TRP 2 HE3 0.06 0.02 0.05 -0.04 7.59 7.68 2yyfA19 TRP 2 HZ2 0.01 -0.00 -0.02 -0.04 7.44 7.39 2yyfA19 TRP 2 HZ3 0.03 -0.01 0.01 -0.04 7.13 7.12 2yyfA19 TRP 2 HH2 0.01 -0.01 -0.00 -0.04 7.19 7.15 2yyfA19 GLU 3 H -0.06 0.07 -0.15 -0.55 8.60 7.92 2yyfA19 GLU 3 HA -0.37 -0.00 0.47 -0.75 4.29 3.63 2yyfA19 GLU 3 HB2 -0.06 -0.02 0.04 -0.04 2.09 2.01 2yyfA19 GLU 3 HB3 -0.06 0.15 -0.04 -0.04 1.99 1.99 2yyfA19 GLU 3 HG2 -0.31 -0.06 0.03 -0.04 2.34 1.96 2yyfA19 GLU 3 HG3 -0.16 0.01 0.01 -0.04 2.34 2.17 2yyfA19 TYR 4 H 0.02 0.03 0.17 -0.55 8.29 7.96 2yyfA19 TYR 4 HA 0.06 0.08 0.46 -0.75 4.56 4.40 2yyfA19 TYR 4 HB2 -0.04 0.01 0.13 -0.04 3.06 3.12 2yyfA19 TYR 4 HB3 -0.02 -0.04 0.08 -0.04 2.98 2.96 2yyfA19 TYR 4 HD2 0.01 -0.03 -0.05 -0.04 7.15 7.03 2yyfA19 TYR 4 HE2 -0.04 -0.06 -0.01 -0.04 6.85 6.69 2yyfA19 HIS 5 H -0.76 0.17 0.20 -0.55 8.41 7.47 2yyfA19 HIS 5 HA 0.12 0.11 0.83 -0.75 4.63 4.94 2yyfA19 HIS 5 HB2 -0.18 0.09 0.15 -0.04 3.26 3.27 2yyfA19 HIS 5 HB3 -0.04 0.01 0.04 -0.04 3.20 3.18 2yyfA19 HIS 5 HD2 -0.01 0.05 0.05 -0.04 6.97 7.03 2yyfA19 HIS 5 HE1 -0.02 -0.03 -0.04 -0.04 7.75 7.62 2yyfA19 ALA 6 H -0.49 0.16 0.17 -0.55 8.40 7.69 2yyfA19 ALA 6 HA -0.16 0.05 0.63 -0.75 4.34 4.10 2yyfA19 ALA 6 HB3 -0.23 0.02 0.09 -0.04 1.41 1.25 2yyfA19 HIS 7 H 0.04 0.06 0.16 -0.55 8.41 8.12 2yyfA19 HIS 7 HA -0.03 0.14 0.59 -0.75 4.63 4.58 2yyfA19 HIS 7 HB2 -0.00 0.01 0.10 -0.04 3.26 3.33 2yyfA19 HIS 7 HB3 -0.01 -0.03 0.18 -0.04 3.20 3.30 2yyfA19 HIS 7 HD2 -0.00 -0.02 -0.00 -0.04 6.97 6.90 2yyfA19 HIS 7 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.66 2yyfA19 PRO 8 HA -0.42 0.12 0.36 -0.51 4.44 3.99 2yyfA19 PRO 8 HB2 -0.14 0.04 -0.02 -0.04 2.28 2.12 2yyfA19 PRO 8 HB3 -0.19 0.02 0.07 -0.04 2.02 1.88 2yyfA19 PRO 8 HG2 -0.11 0.00 0.07 -0.04 2.03 1.95 2yyfA19 PRO 8 HG3 -0.03 0.05 0.07 -0.04 2.03 2.07 2yyfA19 PRO 8 HD2 -0.04 -0.03 0.19 -0.04 3.68 3.76 2yyfA19 PRO 8 HD3 0.03 0.12 0.17 -0.04 3.65 3.93 2yyfA19 LYS 9 H -0.25 0.05 -0.24 -0.55 8.42 7.43 2yyfA19 LYS 9 HA -0.24 0.21 0.54 -0.75 4.32 4.08 2yyfA19 LYS 9 HB2 -0.25 -0.01 -0.03 -0.04 1.87 1.54 2yyfA19 LYS 9 HB3 -0.57 -0.04 0.04 -0.04 1.79 1.17 2yyfA19 LYS 9 HG2 -0.58 0.01 0.01 -0.04 1.46 0.86 2yyfA19 LYS 9 HG3 -0.53 0.01 0.01 -0.04 1.46 0.91 2yyfA19 LYS 9 HD2 -0.16 0.05 -0.04 -0.04 1.69 1.49 2yyfA19 LYS 9 HD3 -0.18 0.02 -0.00 -0.04 1.68 1.48 2yyfA19 LYS 9 HE2 -0.11 -0.05 -0.05 -0.04 2.99 2.75 2yyfA19 LYS 9 HE3 -0.07 0.02 -0.02 -0.04 2.99 2.87 2yyfA19 ASN 11 H -0.14 0.12 0.05 -0.55 8.53 8.02 2yyfA19 ASN 11 HA -0.04 0.01 0.27 -0.75 4.76 4.25 2yyfA19 ASN 11 HB2 -0.03 0.06 0.12 -0.04 2.88 2.99 2yyfA19 ASN 11 HB3 -0.01 -0.15 0.17 -0.04 2.79 2.75 2yyfA19 ASN 11 HD21 0.19 0.03 -0.02 -0.04 7.03 7.19 2yyfA19 ASN 11 HD22 0.15 0.01 -0.09 -0.04 7.74 7.77 2yyfA19 SER 12 H 0.01 0.14 0.07 -0.55 8.46 8.13 2yyfA19 SER 12 HA 0.10 0.11 0.20 -0.75 4.49 4.14 2yyfA19 SER 12 HB2 0.00 0.04 0.13 -0.04 3.95 4.08 2yyfA19 SER 12 HB3 0.03 0.03 0.12 -0.04 3.93 4.07 2yyfA19 TRP 14 H 0.14 0.47 0.05 -0.55 7.97 8.08 2yyfA19 TRP 14 HA -0.01 -0.10 0.29 -0.75 4.62 4.05 2yyfA19 TRP 14 HB2 -0.01 0.13 -0.13 -0.04 3.23 3.18 2yyfA19 TRP 14 HB3 -0.01 -0.07 -0.07 -0.04 3.23 3.04 2yyfA19 TRP 14 HD1 -0.01 -0.01 0.06 -0.04 7.22 7.22 2yyfA19 TRP 14 HE1 -0.00 -0.04 0.01 -0.04 10.20 10.13 2yyfA19 TRP 14 HE3 -0.02 0.16 0.01 -0.04 7.59 7.70 2yyfA19 TRP 14 HZ2 0.00 -0.04 -0.02 -0.04 7.44 7.34 2yyfA19 TRP 14 HZ3 -0.02 0.05 0.07 -0.04 7.13 7.18 2yyfA19 TRP 14 HH2 -0.07 0.08 -0.03 -0.04 7.19 7.13 2yyfA19 THR 15 H 0.13 0.55 1.14 -0.55 8.28 9.55 2yyfA19 THR 15 HA 0.09 0.12 0.42 -0.75 4.39 4.27 2yyfA19 THR 15 HB 0.04 -0.03 0.10 -0.04 4.32 4.39 2yyfA19 THR 15 HG23 0.07 0.00 -0.01 -0.04 1.22 1.23