============================================================================= 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 -0.708 -6.806 -1.304 -99.200 -91.000 TRP6 2 1.020 -2.064 -7.882 -2.971 -99.200 -91.000 TYR 4 0.840 -0.116 -11.076 -8.174 -99.200 -91.000 HIS 5 0.900 4.997 -12.272 -5.812 -99.200 -91.000 HIS 7 0.900 5.266 -19.472 -10.655 -99.200 -91.000 TRP 12 1.040 5.235 -7.277 -15.172 -99.200 -91.000 TRP6 12 1.020 4.808 -7.644 -12.847 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yyfA4 ASP 1 HA 0.12 -0.07 0.18 -0.75 4.63 4.10 2yyfA4 ASP 1 HB2 0.07 -0.01 -0.07 -0.04 2.71 2.66 2yyfA4 ASP 1 HB3 0.05 0.00 0.02 -0.04 2.70 2.74 2yyfA4 TRP 2 H 0.28 0.11 -0.01 -0.55 7.97 7.80 2yyfA4 TRP 2 HA 0.06 0.18 0.64 -0.75 4.62 4.75 2yyfA4 TRP 2 HB2 0.04 0.01 0.05 -0.04 3.23 3.28 2yyfA4 TRP 2 HB3 0.04 -0.03 0.18 -0.04 3.23 3.38 2yyfA4 TRP 2 HD1 0.06 0.03 -0.03 -0.04 7.22 7.24 2yyfA4 TRP 2 HE1 0.08 -0.01 -0.03 -0.04 10.20 10.21 2yyfA4 TRP 2 HE3 0.05 -0.01 0.05 -0.04 7.59 7.63 2yyfA4 TRP 2 HZ2 0.11 0.00 -0.02 -0.04 7.44 7.49 2yyfA4 TRP 2 HZ3 -0.02 -0.01 0.01 -0.04 7.13 7.06 2yyfA4 TRP 2 HH2 0.00 -0.01 -0.00 -0.04 7.19 7.14 2yyfA4 GLU 3 H -0.04 0.41 -0.06 -0.55 8.60 8.36 2yyfA4 GLU 3 HA -0.05 0.04 0.70 -0.75 4.29 4.22 2yyfA4 GLU 3 HB2 -0.01 -0.02 0.00 -0.04 2.09 2.02 2yyfA4 GLU 3 HB3 -0.04 0.01 0.09 -0.04 1.99 2.01 2yyfA4 GLU 3 HG2 0.01 0.17 -0.22 -0.04 2.34 2.25 2yyfA4 GLU 3 HG3 -0.07 -0.03 0.02 -0.04 2.34 2.22 2yyfA4 TYR 4 H -0.10 0.12 0.13 -0.55 8.29 7.89 2yyfA4 TYR 4 HA -0.58 0.07 0.57 -0.75 4.56 3.87 2yyfA4 TYR 4 HB2 -0.45 0.02 0.09 -0.04 3.06 2.68 2yyfA4 TYR 4 HB3 -0.13 -0.03 0.06 -0.04 2.98 2.84 2yyfA4 TYR 4 HD2 -0.19 -0.03 -0.08 -0.04 7.15 6.81 2yyfA4 TYR 4 HE2 -0.04 -0.06 -0.03 -0.04 6.85 6.68 2yyfA4 HIS 5 H -1.01 0.18 0.18 -0.55 8.41 7.21 2yyfA4 HIS 5 HA 0.05 0.12 0.84 -0.75 4.63 4.89 2yyfA4 HIS 5 HB2 -0.20 0.08 0.11 -0.04 3.26 3.21 2yyfA4 HIS 5 HB3 -0.15 0.01 0.01 -0.04 3.20 3.03 2yyfA4 HIS 5 HD2 -0.26 0.04 0.08 -0.04 6.97 6.79 2yyfA4 HIS 5 HE1 -0.07 -0.02 -0.04 -0.04 7.75 7.58 2yyfA4 ALA 6 H -0.41 0.16 0.17 -0.55 8.40 7.78 2yyfA4 ALA 6 HA -0.16 0.06 0.66 -0.75 4.34 4.14 2yyfA4 ALA 6 HB3 -0.30 0.03 0.08 -0.04 1.41 1.18 2yyfA4 HIS 7 H 0.02 0.06 0.16 -0.55 8.41 8.11 2yyfA4 HIS 7 HA -0.05 0.14 0.61 -0.75 4.63 4.58 2yyfA4 HIS 7 HB2 -0.03 0.01 0.09 -0.04 3.26 3.30 2yyfA4 HIS 7 HB3 -0.02 -0.03 0.18 -0.04 3.20 3.29 2yyfA4 HIS 7 HD2 -0.01 -0.02 -0.00 -0.04 6.97 6.89 2yyfA4 HIS 7 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 2yyfA4 PRO 8 HA -0.43 0.12 0.36 -0.51 4.44 3.97 2yyfA4 PRO 8 HB2 -0.14 0.04 -0.02 -0.04 2.28 2.12 2yyfA4 PRO 8 HB3 -0.18 0.02 0.07 -0.04 2.02 1.89 2yyfA4 PRO 8 HG2 -0.11 0.01 0.07 -0.04 2.03 1.95 2yyfA4 PRO 8 HG3 -0.03 0.05 0.07 -0.04 2.03 2.08 2yyfA4 PRO 8 HD2 -0.05 -0.03 0.20 -0.04 3.68 3.76 2yyfA4 PRO 8 HD3 0.04 0.12 0.18 -0.04 3.65 3.95 2yyfA4 LYS 9 H -0.26 0.05 -0.24 -0.55 8.42 7.42 2yyfA4 LYS 9 HA -0.24 0.21 0.55 -0.75 4.32 4.08 2yyfA4 LYS 9 HB2 -0.26 -0.01 -0.04 -0.04 1.87 1.53 2yyfA4 LYS 9 HB3 -0.56 -0.04 0.04 -0.04 1.79 1.18 2yyfA4 LYS 9 HG2 -0.57 0.01 0.00 -0.04 1.46 0.87 2yyfA4 LYS 9 HG3 -0.26 0.03 0.00 -0.04 1.46 1.19 2yyfA4 LYS 9 HD2 -0.84 -0.03 0.02 -0.04 1.69 0.80 2yyfA4 LYS 9 HD3 -0.28 0.08 0.02 -0.04 1.68 1.45 2yyfA4 LYS 9 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 2yyfA4 LYS 9 HE3 -0.11 0.01 -0.03 -0.04 2.99 2.82 2yyfA4 ASN 11 H -0.14 0.12 0.06 -0.55 8.53 8.03 2yyfA4 ASN 11 HA -0.01 0.01 0.27 -0.75 4.76 4.28 2yyfA4 ASN 11 HB2 -0.02 -0.11 0.17 -0.04 2.88 2.87 2yyfA4 ASN 11 HB3 0.06 0.02 0.02 -0.04 2.79 2.85 2yyfA4 ASN 11 HD21 0.09 0.01 -0.00 -0.04 7.03 7.09 2yyfA4 ASN 11 HD22 -0.02 0.03 0.01 -0.04 7.74 7.72 2yyfA4 SER 12 H 0.00 0.13 0.07 -0.55 8.46 8.12 2yyfA4 SER 12 HA 0.10 0.11 0.20 -0.75 4.49 4.14 2yyfA4 SER 12 HB2 0.00 0.04 0.14 -0.04 3.95 4.08 2yyfA4 SER 12 HB3 0.03 0.03 0.12 -0.04 3.93 4.07 2yyfA4 TRP 14 H 0.15 0.48 0.06 -0.55 7.97 8.12 2yyfA4 TRP 14 HA -0.01 -0.09 0.29 -0.75 4.62 4.05 2yyfA4 TRP 14 HB2 -0.01 0.14 -0.12 -0.04 3.23 3.19 2yyfA4 TRP 14 HB3 -0.01 -0.07 -0.08 -0.04 3.23 3.03 2yyfA4 TRP 14 HD1 -0.00 -0.01 0.06 -0.04 7.22 7.23 2yyfA4 TRP 14 HE1 0.01 -0.04 0.01 -0.04 10.20 10.14 2yyfA4 TRP 14 HE3 -0.02 0.17 0.02 -0.04 7.59 7.71 2yyfA4 TRP 14 HZ2 0.02 -0.04 -0.03 -0.04 7.44 7.34 2yyfA4 TRP 14 HZ3 -0.05 0.03 0.09 -0.04 7.13 7.16 2yyfA4 TRP 14 HH2 -0.09 0.03 -0.07 -0.04 7.19 7.01 2yyfA4 THR 15 H 0.13 0.55 1.15 -0.55 8.28 9.57 2yyfA4 THR 15 HA 0.09 0.12 0.36 -0.75 4.39 4.21 2yyfA4 THR 15 HB 0.04 -0.03 0.10 -0.04 4.32 4.40 2yyfA4 THR 15 HG23 0.07 0.00 -0.01 -0.04 1.22 1.24