============================================================================= 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 -1.047 -1.817 -1.957 -99.200 -91.000 TRP6 2 1.020 -3.105 -2.427 -3.037 -99.200 -91.000 TYR 4 0.840 -0.142 -11.636 -8.652 -99.200 -91.000 HIS 5 0.900 4.413 -12.615 -5.533 -99.200 -91.000 HIS 7 0.900 5.523 -19.791 -11.022 -99.200 -91.000 TRP 12 1.040 5.128 -7.525 -14.923 -99.200 -91.000 TRP6 12 1.020 4.693 -8.030 -12.626 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yyfA10 ASP 1 HA 0.11 -0.12 0.23 -0.75 4.63 4.09 2yyfA10 ASP 1 HB2 0.04 -0.00 0.05 -0.04 2.71 2.76 2yyfA10 ASP 1 HB3 0.06 0.02 0.05 -0.04 2.70 2.80 2yyfA10 TRP 2 H -0.02 0.03 0.10 -0.55 7.97 7.53 2yyfA10 TRP 2 HA 0.06 0.20 0.55 -0.75 4.62 4.67 2yyfA10 TRP 2 HB2 0.04 -0.01 0.16 -0.04 3.23 3.38 2yyfA10 TRP 2 HB3 0.03 0.09 -0.09 -0.04 3.23 3.22 2yyfA10 TRP 2 HD1 0.02 0.03 -0.08 -0.04 7.22 7.14 2yyfA10 TRP 2 HE1 0.01 -0.00 -0.03 -0.04 10.20 10.13 2yyfA10 TRP 2 HE3 0.04 0.02 0.04 -0.04 7.59 7.64 2yyfA10 TRP 2 HZ2 0.00 -0.00 -0.02 -0.04 7.44 7.37 2yyfA10 TRP 2 HZ3 0.01 -0.01 0.00 -0.04 7.13 7.09 2yyfA10 TRP 2 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.13 2yyfA10 GLU 3 H -0.12 0.04 0.05 -0.55 8.60 8.02 2yyfA10 GLU 3 HA -0.41 0.06 0.58 -0.75 4.29 3.77 2yyfA10 GLU 3 HB2 -0.19 -0.07 0.12 -0.04 2.09 1.91 2yyfA10 GLU 3 HB3 -0.11 0.16 -0.04 -0.04 1.99 1.97 2yyfA10 GLU 3 HG2 -0.49 -0.03 0.04 -0.04 2.34 1.82 2yyfA10 GLU 3 HG3 -0.27 0.01 0.03 -0.04 2.34 2.07 2yyfA10 TYR 4 H 0.03 0.05 0.16 -0.55 8.29 7.98 2yyfA10 TYR 4 HA 0.10 0.09 0.49 -0.75 4.56 4.49 2yyfA10 TYR 4 HB2 -0.00 0.02 0.12 -0.04 3.06 3.15 2yyfA10 TYR 4 HB3 -0.00 -0.04 0.06 -0.04 2.98 2.96 2yyfA10 TYR 4 HD2 0.08 -0.02 -0.08 -0.04 7.15 7.09 2yyfA10 TYR 4 HE2 -0.01 -0.06 -0.03 -0.04 6.85 6.71 2yyfA10 HIS 5 H -0.69 0.20 0.17 -0.55 8.41 7.54 2yyfA10 HIS 5 HA 0.15 0.10 0.83 -0.75 4.63 4.96 2yyfA10 HIS 5 HB2 -0.12 0.08 0.10 -0.04 3.26 3.28 2yyfA10 HIS 5 HB3 -0.03 0.01 0.01 -0.04 3.20 3.15 2yyfA10 HIS 5 HD2 -0.12 0.18 -0.15 -0.04 6.97 6.83 2yyfA10 HIS 5 HE1 0.01 -0.01 0.01 -0.04 7.75 7.72 2yyfA10 ALA 6 H -0.40 0.16 0.14 -0.55 8.40 7.75 2yyfA10 ALA 6 HA -0.17 0.06 0.64 -0.75 4.34 4.12 2yyfA10 ALA 6 HB3 -0.33 0.02 0.08 -0.04 1.41 1.14 2yyfA10 HIS 7 H 0.02 0.06 0.16 -0.55 8.41 8.11 2yyfA10 HIS 7 HA -0.06 0.16 0.68 -0.75 4.63 4.66 2yyfA10 HIS 7 HB2 -0.03 0.02 0.09 -0.04 3.26 3.30 2yyfA10 HIS 7 HB3 -0.02 -0.03 0.18 -0.04 3.20 3.29 2yyfA10 HIS 7 HD2 -0.01 -0.02 -0.00 -0.04 6.97 6.89 2yyfA10 HIS 7 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 2yyfA10 PRO 8 HA -0.41 0.12 0.36 -0.51 4.44 4.00 2yyfA10 PRO 8 HB2 -0.14 0.04 -0.02 -0.04 2.28 2.12 2yyfA10 PRO 8 HB3 -0.17 0.02 0.08 -0.04 2.02 1.90 2yyfA10 PRO 8 HG2 -0.11 0.01 0.07 -0.04 2.03 1.95 2yyfA10 PRO 8 HG3 -0.03 0.06 0.07 -0.04 2.03 2.09 2yyfA10 PRO 8 HD2 -0.04 -0.05 0.22 -0.04 3.68 3.77 2yyfA10 PRO 8 HD3 0.04 0.13 0.18 -0.04 3.65 3.97 2yyfA10 LYS 9 H -0.28 0.05 -0.24 -0.55 8.42 7.40 2yyfA10 LYS 9 HA -0.25 0.22 0.54 -0.75 4.32 4.07 2yyfA10 LYS 9 HB2 -0.30 -0.00 -0.02 -0.04 1.87 1.51 2yyfA10 LYS 9 HB3 -0.69 -0.04 0.04 -0.04 1.79 1.05 2yyfA10 LYS 9 HG2 -0.68 0.01 0.01 -0.04 1.46 0.76 2yyfA10 LYS 9 HG3 -0.56 0.01 0.01 -0.04 1.46 0.88 2yyfA10 LYS 9 HD2 -0.16 0.03 -0.04 -0.04 1.69 1.48 2yyfA10 LYS 9 HD3 -0.19 0.03 -0.00 -0.04 1.68 1.48 2yyfA10 LYS 9 HE2 -0.13 -0.04 -0.05 -0.04 2.99 2.73 2yyfA10 LYS 9 HE3 -0.09 0.01 -0.02 -0.04 2.99 2.86 2yyfA10 ASN 11 H -0.09 0.13 0.05 -0.55 8.53 8.07 2yyfA10 ASN 11 HA 0.07 0.02 0.26 -0.75 4.76 4.36 2yyfA10 ASN 11 HB2 0.01 -0.11 0.17 -0.04 2.88 2.91 2yyfA10 ASN 11 HB3 0.08 0.02 0.02 -0.04 2.79 2.87 2yyfA10 ASN 11 HD21 0.14 0.00 0.01 -0.04 7.03 7.14 2yyfA10 ASN 11 HD22 0.04 0.04 0.02 -0.04 7.74 7.79 2yyfA10 SER 12 H 0.03 0.15 0.07 -0.55 8.46 8.16 2yyfA10 SER 12 HA 0.10 0.10 0.22 -0.75 4.49 4.15 2yyfA10 SER 12 HB2 0.01 0.04 0.13 -0.04 3.95 4.10 2yyfA10 SER 12 HB3 0.03 0.03 0.12 -0.04 3.93 4.07 2yyfA10 TRP 14 H 0.18 0.49 0.03 -0.55 7.97 8.12 2yyfA10 TRP 14 HA -0.01 -0.08 0.29 -0.75 4.62 4.06 2yyfA10 TRP 14 HB2 -0.01 0.14 -0.09 -0.04 3.23 3.23 2yyfA10 TRP 14 HB3 -0.01 -0.05 -0.09 -0.04 3.23 3.04 2yyfA10 TRP 14 HD1 -0.00 -0.01 0.06 -0.04 7.22 7.23 2yyfA10 TRP 14 HE1 0.01 -0.03 0.01 -0.04 10.20 10.15 2yyfA10 TRP 14 HE3 -0.02 0.18 0.02 -0.04 7.59 7.73 2yyfA10 TRP 14 HZ2 0.06 -0.04 -0.05 -0.04 7.44 7.38 2yyfA10 TRP 14 HZ3 -0.03 0.05 0.10 -0.04 7.13 7.21 2yyfA10 TRP 14 HH2 -0.06 0.01 -0.18 -0.04 7.19 6.92 2yyfA10 THR 15 H 0.14 0.57 1.14 -0.55 8.28 9.58 2yyfA10 THR 15 HA 0.08 0.11 0.52 -0.75 4.39 4.33 2yyfA10 THR 15 HB 0.08 0.14 -0.26 -0.04 4.32 4.24 2yyfA10 THR 15 HG23 0.07 -0.01 -0.10 -0.04 1.22 1.13