============================================================================= 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 -1.418 -2.270 -1.936 -99.200 -91.000 TRP6 2 1.020 -3.349 -3.174 -3.045 -99.200 -91.000 TYR 4 0.840 -0.056 -11.892 -8.384 -99.200 -91.000 HIS 5 0.900 4.542 -12.752 -5.417 -99.200 -91.000 HIS 7 0.900 5.257 -19.922 -11.359 -99.200 -91.000 TRP 12 1.040 4.990 -7.510 -14.772 -99.200 -91.000 TRP6 12 1.020 4.644 -8.094 -12.479 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yyfA14 ASP 1 HA 0.18 -0.03 0.15 -0.75 4.63 4.17 2yyfA14 ASP 1 HB2 -0.01 -0.11 0.11 -0.04 2.71 2.66 2yyfA14 ASP 1 HB3 0.04 0.03 0.06 -0.04 2.70 2.78 2yyfA14 TRP 2 H 0.03 0.07 0.07 -0.55 7.97 7.59 2yyfA14 TRP 2 HA 0.05 0.26 0.79 -0.75 4.62 4.97 2yyfA14 TRP 2 HB2 0.04 0.00 0.13 -0.04 3.23 3.37 2yyfA14 TRP 2 HB3 0.03 0.03 -0.10 -0.04 3.23 3.15 2yyfA14 TRP 2 HD1 0.01 -0.02 -0.00 -0.04 7.22 7.17 2yyfA14 TRP 2 HE1 0.01 -0.00 -0.02 -0.04 10.20 10.14 2yyfA14 TRP 2 HE3 0.04 0.02 0.04 -0.04 7.59 7.65 2yyfA14 TRP 2 HZ2 -0.00 -0.00 -0.02 -0.04 7.44 7.38 2yyfA14 TRP 2 HZ3 0.01 -0.01 0.00 -0.04 7.13 7.10 2yyfA14 TRP 2 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.13 2yyfA14 GLU 3 H -0.13 0.10 -0.09 -0.55 8.60 7.93 2yyfA14 GLU 3 HA -0.45 0.01 0.52 -0.75 4.29 3.62 2yyfA14 GLU 3 HB2 -0.12 0.01 0.04 -0.04 2.09 1.97 2yyfA14 GLU 3 HB3 -0.20 0.11 0.03 -0.04 1.99 1.89 2yyfA14 GLU 3 HG2 -0.45 0.01 0.04 -0.04 2.34 1.90 2yyfA14 GLU 3 HG3 -0.40 -0.11 0.03 -0.04 2.34 1.82 2yyfA14 TYR 4 H 0.01 0.04 0.16 -0.55 8.29 7.95 2yyfA14 TYR 4 HA 0.10 0.08 0.47 -0.75 4.56 4.46 2yyfA14 TYR 4 HB2 -0.00 0.02 0.12 -0.04 3.06 3.15 2yyfA14 TYR 4 HB3 -0.01 -0.04 0.06 -0.04 2.98 2.95 2yyfA14 TYR 4 HD2 0.08 -0.03 -0.08 -0.04 7.15 7.08 2yyfA14 TYR 4 HE2 -0.02 -0.07 -0.02 -0.04 6.85 6.71 2yyfA14 HIS 5 H -0.64 0.18 0.18 -0.55 8.41 7.58 2yyfA14 HIS 5 HA 0.18 0.11 0.83 -0.75 4.63 4.99 2yyfA14 HIS 5 HB2 -0.11 0.07 0.10 -0.04 3.26 3.29 2yyfA14 HIS 5 HB3 -0.02 0.02 0.03 -0.04 3.20 3.19 2yyfA14 HIS 5 HD2 -0.12 0.17 -0.16 -0.04 6.97 6.82 2yyfA14 HIS 5 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72 2yyfA14 ALA 6 H -0.37 0.16 0.14 -0.55 8.40 7.79 2yyfA14 ALA 6 HA -0.17 0.06 0.62 -0.75 4.34 4.10 2yyfA14 ALA 6 HB3 -0.37 0.02 0.07 -0.04 1.41 1.10 2yyfA14 HIS 7 H 0.02 0.06 0.16 -0.55 8.41 8.10 2yyfA14 HIS 7 HA -0.06 0.16 0.68 -0.75 4.63 4.65 2yyfA14 HIS 7 HB2 -0.02 0.02 0.09 -0.04 3.26 3.31 2yyfA14 HIS 7 HB3 -0.02 -0.03 0.19 -0.04 3.20 3.29 2yyfA14 HIS 7 HD2 -0.01 0.02 0.01 -0.04 6.97 6.95 2yyfA14 HIS 7 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 2yyfA14 PRO 8 HA -0.41 0.12 0.36 -0.51 4.44 3.99 2yyfA14 PRO 8 HB2 -0.15 0.04 -0.02 -0.04 2.28 2.11 2yyfA14 PRO 8 HB3 -0.20 0.02 0.07 -0.04 2.02 1.87 2yyfA14 PRO 8 HG2 -0.12 -0.00 0.08 -0.04 2.03 1.95 2yyfA14 PRO 8 HG3 -0.04 0.06 0.07 -0.04 2.03 2.08 2yyfA14 PRO 8 HD2 -0.04 -0.05 0.22 -0.04 3.68 3.77 2yyfA14 PRO 8 HD3 0.01 0.13 0.18 -0.04 3.65 3.94 2yyfA14 LYS 9 H -0.28 0.05 -0.21 -0.55 8.42 7.43 2yyfA14 LYS 9 HA -0.25 0.20 0.51 -0.75 4.32 4.02 2yyfA14 LYS 9 HB2 -0.30 -0.00 -0.01 -0.04 1.87 1.51 2yyfA14 LYS 9 HB3 -0.68 -0.04 0.04 -0.04 1.79 1.07 2yyfA14 LYS 9 HG2 -0.76 0.02 0.01 -0.04 1.46 0.69 2yyfA14 LYS 9 HG3 -0.58 0.00 0.01 -0.04 1.46 0.86 2yyfA14 LYS 9 HD2 -0.18 0.02 -0.04 -0.04 1.69 1.45 2yyfA14 LYS 9 HD3 -0.19 0.02 -0.01 -0.04 1.68 1.46 2yyfA14 LYS 9 HE2 -0.13 -0.04 -0.04 -0.04 2.99 2.75 2yyfA14 LYS 9 HE3 -0.10 0.03 -0.02 -0.04 2.99 2.86 2yyfA14 ASN 11 H -0.08 0.13 0.05 -0.55 8.53 8.08 2yyfA14 ASN 11 HA 0.08 0.02 0.25 -0.75 4.76 4.36 2yyfA14 ASN 11 HB2 0.01 -0.11 0.16 -0.04 2.88 2.91 2yyfA14 ASN 11 HB3 0.09 0.03 -0.00 -0.04 2.79 2.86 2yyfA14 ASN 11 HD21 0.02 -0.03 0.01 -0.04 7.03 7.00 2yyfA14 ASN 11 HD22 -0.01 0.04 0.01 -0.04 7.74 7.74 2yyfA14 SER 12 H 0.03 0.14 0.07 -0.55 8.46 8.15 2yyfA14 SER 12 HA 0.10 0.13 0.20 -0.75 4.49 4.17 2yyfA14 SER 12 HB2 0.03 0.02 0.13 -0.04 3.95 4.08 2yyfA14 SER 12 HB3 0.02 0.03 0.13 -0.04 3.93 4.07 2yyfA14 TRP 14 H 0.18 0.49 0.02 -0.55 7.97 8.12 2yyfA14 TRP 14 HA -0.01 -0.08 0.28 -0.75 4.62 4.05 2yyfA14 TRP 14 HB2 -0.01 0.15 -0.11 -0.04 3.23 3.21 2yyfA14 TRP 14 HB3 -0.01 -0.04 -0.05 -0.04 3.23 3.09 2yyfA14 TRP 14 HD1 -0.00 0.01 0.06 -0.04 7.22 7.24 2yyfA14 TRP 14 HE1 0.01 -0.03 0.01 -0.04 10.20 10.14 2yyfA14 TRP 14 HE3 -0.02 0.19 0.02 -0.04 7.59 7.74 2yyfA14 TRP 14 HZ2 0.06 -0.04 -0.05 -0.04 7.44 7.36 2yyfA14 TRP 14 HZ3 -0.03 0.04 0.09 -0.04 7.13 7.20 2yyfA14 TRP 14 HH2 -0.06 0.01 -0.18 -0.04 7.19 6.93 2yyfA14 THR 15 H 0.13 0.55 1.42 -0.55 8.28 9.83 2yyfA14 THR 15 HA 0.08 0.13 0.53 -0.75 4.39 4.38 2yyfA14 THR 15 HB 0.05 0.02 0.17 -0.04 4.32 4.51 2yyfA14 THR 15 HG23 0.03 -0.01 0.06 -0.04 1.22 1.25