============================================================================= 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 2.807 -6.980 -1.001 -99.200 -91.000 TRP6 2 1.020 1.134 -8.547 -1.722 -99.200 -91.000 TYR 4 0.840 -0.618 -11.069 -8.491 -99.200 -91.000 HIS 5 0.900 4.376 -12.219 -6.015 -99.200 -91.000 HIS 7 0.900 4.615 -19.418 -10.937 -99.200 -91.000 TRP 12 1.040 5.157 -7.432 -15.199 -99.200 -91.000 TRP6 12 1.020 4.525 -7.672 -12.904 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yyfA13 ASP 1 HA 0.11 -0.08 0.18 -0.75 4.63 4.09 2yyfA13 ASP 1 HB2 0.05 -0.00 0.02 -0.04 2.71 2.74 2yyfA13 ASP 1 HB3 0.05 -0.02 -0.00 -0.04 2.70 2.69 2yyfA13 TRP 2 H 0.29 0.09 0.02 -0.55 7.97 7.82 2yyfA13 TRP 2 HA 0.06 0.12 0.53 -0.75 4.62 4.57 2yyfA13 TRP 2 HB2 0.04 -0.02 0.09 -0.04 3.23 3.31 2yyfA13 TRP 2 HB3 0.06 -0.04 0.18 -0.04 3.23 3.39 2yyfA13 TRP 2 HD1 0.04 -0.01 -0.00 -0.04 7.22 7.21 2yyfA13 TRP 2 HE1 0.05 -0.03 -0.01 -0.04 10.20 10.17 2yyfA13 TRP 2 HE3 0.09 -0.03 -0.03 -0.04 7.59 7.58 2yyfA13 TRP 2 HZ2 0.18 -0.01 -0.01 -0.04 7.44 7.55 2yyfA13 TRP 2 HZ3 0.14 -0.03 -0.04 -0.04 7.13 7.15 2yyfA13 TRP 2 HH2 0.19 -0.02 -0.01 -0.04 7.19 7.31 2yyfA13 GLU 3 H -0.10 0.37 0.24 -0.55 8.60 8.56 2yyfA13 GLU 3 HA -0.04 0.03 0.62 -0.75 4.29 4.15 2yyfA13 GLU 3 HB2 -0.06 0.08 0.09 -0.04 2.09 2.16 2yyfA13 GLU 3 HB3 -0.09 0.06 -0.02 -0.04 1.99 1.90 2yyfA13 GLU 3 HG2 -0.11 -0.00 0.02 -0.04 2.34 2.20 2yyfA13 GLU 3 HG3 -0.07 -0.06 0.09 -0.04 2.34 2.26 2yyfA13 TYR 4 H 0.01 0.06 0.13 -0.55 8.29 7.94 2yyfA13 TYR 4 HA -0.49 0.06 0.49 -0.75 4.56 3.86 2yyfA13 TYR 4 HB2 -0.09 0.01 0.11 -0.04 3.06 3.05 2yyfA13 TYR 4 HB3 -0.06 -0.03 0.06 -0.04 2.98 2.91 2yyfA13 TYR 4 HD2 -0.03 -0.03 -0.06 -0.04 7.15 6.99 2yyfA13 TYR 4 HE2 -0.04 -0.06 -0.02 -0.04 6.85 6.69 2yyfA13 HIS 5 H -1.04 0.17 0.19 -0.55 8.41 7.19 2yyfA13 HIS 5 HA -0.01 0.12 0.84 -0.75 4.63 4.82 2yyfA13 HIS 5 HB2 -0.26 0.08 0.13 -0.04 3.26 3.17 2yyfA13 HIS 5 HB3 -0.24 0.02 0.03 -0.04 3.20 2.97 2yyfA13 HIS 5 HD2 -0.42 0.04 0.07 -0.04 6.97 6.61 2yyfA13 HIS 5 HE1 0.01 -0.02 -0.04 -0.04 7.75 7.65 2yyfA13 ALA 6 H -0.60 0.16 0.17 -0.55 8.40 7.58 2yyfA13 ALA 6 HA -0.21 0.05 0.64 -0.75 4.34 4.07 2yyfA13 ALA 6 HB3 -0.34 0.02 0.09 -0.04 1.41 1.14 2yyfA13 HIS 7 H 0.01 0.06 0.16 -0.55 8.41 8.10 2yyfA13 HIS 7 HA -0.05 0.15 0.62 -0.75 4.63 4.59 2yyfA13 HIS 7 HB2 -0.02 0.01 0.09 -0.04 3.26 3.31 2yyfA13 HIS 7 HB3 -0.02 -0.03 0.18 -0.04 3.20 3.29 2yyfA13 HIS 7 HD2 -0.01 -0.02 -0.00 -0.04 6.97 6.89 2yyfA13 HIS 7 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 2yyfA13 PRO 8 HA -0.43 0.12 0.36 -0.51 4.44 3.97 2yyfA13 PRO 8 HB2 -0.14 0.04 -0.02 -0.04 2.28 2.12 2yyfA13 PRO 8 HB3 -0.19 0.02 0.07 -0.04 2.02 1.89 2yyfA13 PRO 8 HG2 -0.12 -0.00 0.08 -0.04 2.03 1.95 2yyfA13 PRO 8 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 2yyfA13 PRO 8 HD2 -0.05 -0.03 0.20 -0.04 3.68 3.75 2yyfA13 PRO 8 HD3 0.03 0.13 0.18 -0.04 3.65 3.94 2yyfA13 LYS 9 H -0.28 0.06 -0.22 -0.55 8.42 7.43 2yyfA13 LYS 9 HA -0.25 0.21 0.54 -0.75 4.32 4.07 2yyfA13 LYS 9 HB2 -0.27 -0.00 -0.02 -0.04 1.87 1.54 2yyfA13 LYS 9 HB3 -0.65 -0.03 0.04 -0.04 1.79 1.11 2yyfA13 LYS 9 HG2 -0.57 0.01 0.02 -0.04 1.46 0.88 2yyfA13 LYS 9 HG3 -0.51 0.01 0.01 -0.04 1.46 0.92 2yyfA13 LYS 9 HD2 -0.14 0.01 -0.05 -0.04 1.69 1.47 2yyfA13 LYS 9 HD3 -0.17 0.03 -0.00 -0.04 1.68 1.49 2yyfA13 LYS 9 HE2 -0.10 -0.03 -0.04 -0.04 2.99 2.78 2yyfA13 LYS 9 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.90 2yyfA13 ASN 11 H -0.15 0.13 0.06 -0.55 8.53 8.02 2yyfA13 ASN 11 HA -0.05 0.02 0.28 -0.75 4.76 4.26 2yyfA13 ASN 11 HB2 -0.06 0.06 0.13 -0.04 2.88 2.97 2yyfA13 ASN 11 HB3 -0.03 -0.14 0.18 -0.04 2.79 2.75 2yyfA13 ASN 11 HD21 0.10 0.03 0.01 -0.04 7.03 7.13 2yyfA13 ASN 11 HD22 0.08 0.03 -0.05 -0.04 7.74 7.76 2yyfA13 SER 12 H -0.00 0.14 0.08 -0.55 8.46 8.13 2yyfA13 SER 12 HA 0.09 0.13 0.21 -0.75 4.49 4.17 2yyfA13 SER 12 HB2 0.00 0.03 0.14 -0.04 3.95 4.08 2yyfA13 SER 12 HB3 0.03 0.03 0.12 -0.04 3.93 4.07 2yyfA13 TRP 14 H 0.15 0.51 0.04 -0.55 7.97 8.12 2yyfA13 TRP 14 HA -0.02 -0.08 0.29 -0.75 4.62 4.05 2yyfA13 TRP 14 HB2 -0.03 0.14 -0.11 -0.04 3.23 3.20 2yyfA13 TRP 14 HB3 -0.02 -0.03 -0.07 -0.04 3.23 3.07 2yyfA13 TRP 14 HD1 -0.01 -0.01 0.06 -0.04 7.22 7.21 2yyfA13 TRP 14 HE1 -0.01 -0.04 0.01 -0.04 10.20 10.13 2yyfA13 TRP 14 HE3 -0.05 0.18 0.02 -0.04 7.59 7.70 2yyfA13 TRP 14 HZ2 -0.01 -0.04 -0.03 -0.04 7.44 7.32 2yyfA13 TRP 14 HZ3 -0.09 0.06 0.09 -0.04 7.13 7.15 2yyfA13 TRP 14 HH2 -0.14 0.06 -0.09 -0.04 7.19 6.98 2yyfA13 THR 15 H 0.13 0.61 1.37 -0.55 8.28 9.85 2yyfA13 THR 15 HA 0.08 0.07 0.26 -0.75 4.39 4.05 2yyfA13 THR 15 HB 0.05 0.00 0.17 -0.04 4.32 4.50 2yyfA13 THR 15 HG23 0.03 -0.02 0.06 -0.04 1.22 1.25