============================================================================= 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 1.141 -7.031 -1.721 -99.200 -91.000 TRP6 2 1.020 3.265 -8.014 -2.257 -99.200 -91.000 TYR 4 0.840 -0.295 -10.774 -8.762 -99.200 -91.000 HIS 5 0.900 4.359 -11.929 -6.015 -99.200 -91.000 HIS 7 0.900 3.644 -19.256 -11.370 -99.200 -91.000 TRP 12 1.040 4.716 -7.770 -15.146 -99.200 -91.000 TRP6 12 1.020 4.058 -7.776 -12.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yyfA15 ASP 1 HA 0.12 -0.05 0.15 -0.75 4.63 4.10 2yyfA15 ASP 1 HB2 0.10 -0.03 0.01 -0.04 2.71 2.74 2yyfA15 ASP 1 HB3 0.06 -0.01 0.02 -0.04 2.70 2.73 2yyfA15 TRP 2 H 0.29 0.10 0.05 -0.55 7.97 7.86 2yyfA15 TRP 2 HA 0.07 0.10 0.66 -0.75 4.62 4.69 2yyfA15 TRP 2 HB2 0.05 -0.00 0.07 -0.04 3.23 3.31 2yyfA15 TRP 2 HB3 0.05 -0.04 0.16 -0.04 3.23 3.37 2yyfA15 TRP 2 HD1 0.07 -0.03 -0.05 -0.04 7.22 7.17 2yyfA15 TRP 2 HE1 0.14 -0.03 -0.08 -0.04 10.20 10.18 2yyfA15 TRP 2 HE3 0.08 -0.01 0.05 -0.04 7.59 7.67 2yyfA15 TRP 2 HZ2 0.29 -0.05 -0.02 -0.04 7.44 7.63 2yyfA15 TRP 2 HZ3 0.05 -0.04 0.01 -0.04 7.13 7.12 2yyfA15 TRP 2 HH2 0.10 -0.04 0.00 -0.04 7.19 7.22 2yyfA15 GLU 3 H -0.11 0.26 0.21 -0.55 8.60 8.41 2yyfA15 GLU 3 HA -0.24 0.08 0.79 -0.75 4.29 4.17 2yyfA15 GLU 3 HB2 -0.07 0.03 0.00 -0.04 2.09 2.02 2yyfA15 GLU 3 HB3 -0.11 0.00 0.06 -0.04 1.99 1.90 2yyfA15 GLU 3 HG2 -0.09 0.18 -0.02 -0.04 2.34 2.38 2yyfA15 GLU 3 HG3 -0.11 -0.06 0.06 -0.04 2.34 2.19 2yyfA15 TYR 4 H -0.17 0.09 0.10 -0.55 8.29 7.75 2yyfA15 TYR 4 HA -0.57 0.06 0.46 -0.75 4.56 3.75 2yyfA15 TYR 4 HB2 -0.18 0.01 0.10 -0.04 3.06 2.94 2yyfA15 TYR 4 HB3 -0.10 -0.02 0.04 -0.04 2.98 2.86 2yyfA15 TYR 4 HD2 -0.00 -0.03 -0.04 -0.04 7.15 7.03 2yyfA15 TYR 4 HE2 -0.01 -0.06 -0.02 -0.04 6.85 6.73 2yyfA15 HIS 5 H -1.16 0.18 0.19 -0.55 8.41 7.07 2yyfA15 HIS 5 HA -0.21 0.11 0.82 -0.75 4.63 4.60 2yyfA15 HIS 5 HB2 -0.27 0.06 0.17 -0.04 3.26 3.17 2yyfA15 HIS 5 HB3 -0.19 0.02 0.01 -0.04 3.20 3.00 2yyfA15 HIS 5 HD2 -0.15 0.33 -0.14 -0.04 6.97 6.96 2yyfA15 HIS 5 HE1 0.37 -0.02 0.01 -0.04 7.75 8.07 2yyfA15 ALA 6 H -1.07 0.11 0.10 -0.55 8.40 7.00 2yyfA15 ALA 6 HA -0.30 0.03 0.51 -0.75 4.34 3.82 2yyfA15 ALA 6 HB3 -0.88 0.01 0.03 -0.04 1.41 0.53 2yyfA15 HIS 7 H -0.01 0.04 0.18 -0.55 8.41 8.08 2yyfA15 HIS 7 HA -0.04 0.15 0.70 -0.75 4.63 4.69 2yyfA15 HIS 7 HB2 0.01 0.01 0.11 -0.04 3.26 3.35 2yyfA15 HIS 7 HB3 -0.00 -0.04 0.19 -0.04 3.20 3.31 2yyfA15 HIS 7 HD2 0.01 -0.02 0.00 -0.04 6.97 6.91 2yyfA15 HIS 7 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 2yyfA15 PRO 8 HA -0.44 0.12 0.36 -0.51 4.44 3.97 2yyfA15 PRO 8 HB2 -0.14 0.03 -0.01 -0.04 2.28 2.12 2yyfA15 PRO 8 HB3 -0.20 0.02 0.08 -0.04 2.02 1.88 2yyfA15 PRO 8 HG2 -0.12 -0.01 0.07 -0.04 2.03 1.93 2yyfA15 PRO 8 HG3 -0.04 0.05 0.07 -0.04 2.03 2.08 2yyfA15 PRO 8 HD2 -0.08 -0.05 0.21 -0.04 3.68 3.72 2yyfA15 PRO 8 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 2yyfA15 LYS 9 H -0.26 0.03 -0.23 -0.55 8.42 7.40 2yyfA15 LYS 9 HA -0.18 0.21 0.58 -0.75 4.32 4.18 2yyfA15 LYS 9 HB2 -0.35 -0.05 0.03 -0.04 1.87 1.46 2yyfA15 LYS 9 HB3 -0.38 0.03 0.03 -0.04 1.79 1.43 2yyfA15 LYS 9 HG2 -0.13 0.05 -0.02 -0.04 1.46 1.32 2yyfA15 LYS 9 HG3 -0.13 -0.02 -0.08 -0.04 1.46 1.19 2yyfA15 LYS 9 HD2 -0.17 0.01 -0.00 -0.04 1.69 1.48 2yyfA15 LYS 9 HD3 -0.13 -0.01 -0.04 -0.04 1.68 1.46 2yyfA15 LYS 9 HE2 -0.02 0.00 -0.07 -0.04 2.99 2.87 2yyfA15 LYS 9 HE3 -0.05 0.00 -0.04 -0.04 2.99 2.86 2yyfA15 ASN 11 H -0.13 0.13 0.06 -0.55 8.53 8.05 2yyfA15 ASN 11 HA -0.22 -0.05 0.30 -0.75 4.76 4.04 2yyfA15 ASN 11 HB2 -0.04 0.06 0.14 -0.04 2.88 3.00 2yyfA15 ASN 11 HB3 -0.01 -0.14 0.18 -0.04 2.79 2.78 2yyfA15 ASN 11 HD21 0.08 -0.01 0.00 -0.04 7.03 7.07 2yyfA15 ASN 11 HD22 0.11 0.05 -0.07 -0.04 7.74 7.79 2yyfA15 SER 12 H 0.01 0.15 0.09 -0.55 8.46 8.15 2yyfA15 SER 12 HA 0.12 0.13 0.21 -0.75 4.49 4.19 2yyfA15 SER 12 HB2 0.04 0.02 0.14 -0.04 3.95 4.11 2yyfA15 SER 12 HB3 0.04 0.06 0.11 -0.04 3.93 4.10 2yyfA15 TRP 14 H 0.14 0.50 0.11 -0.55 7.97 8.17 2yyfA15 TRP 14 HA -0.02 -0.08 0.31 -0.75 4.62 4.08 2yyfA15 TRP 14 HB2 -0.02 0.09 -0.20 -0.04 3.23 3.06 2yyfA15 TRP 14 HB3 -0.02 -0.03 -0.11 -0.04 3.23 3.04 2yyfA15 TRP 14 HD1 -0.01 -0.01 0.06 -0.04 7.22 7.22 2yyfA15 TRP 14 HE1 -0.00 -0.03 0.00 -0.04 10.20 10.13 2yyfA15 TRP 14 HE3 -0.05 0.13 -0.02 -0.04 7.59 7.62 2yyfA15 TRP 14 HZ2 0.00 -0.02 -0.12 -0.04 7.44 7.26 2yyfA15 TRP 14 HZ3 -0.11 0.19 0.09 -0.04 7.13 7.25 2yyfA15 TRP 14 HH2 -0.20 -0.01 -0.48 -0.04 7.19 6.46 2yyfA15 THR 15 H 0.15 0.62 1.40 -0.55 8.28 9.90 2yyfA15 THR 15 HA 0.09 0.08 0.25 -0.75 4.39 4.05 2yyfA15 THR 15 HB 0.05 -0.01 0.16 -0.04 4.32 4.48 2yyfA15 THR 15 HG23 0.03 -0.01 0.06 -0.04 1.22 1.26