============================================================================= 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 0.603 -6.965 -2.039 -99.200 -91.000 TRP6 2 1.020 2.767 -7.963 -2.342 -99.200 -91.000 TYR 4 0.840 -0.336 -10.823 -8.751 -99.200 -91.000 HIS 5 0.900 4.601 -12.157 -6.396 -99.200 -91.000 HIS 7 0.900 3.876 -19.177 -11.552 -99.200 -91.000 TRP 12 1.040 4.624 -7.589 -15.225 -99.200 -91.000 TRP6 12 1.020 3.971 -7.623 -12.926 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yyfA1 ASP 1 HA 0.10 -0.05 0.14 -0.75 4.63 4.07 2yyfA1 ASP 1 HB2 0.09 -0.01 0.11 -0.04 2.71 2.85 2yyfA1 ASP 1 HB3 0.08 -0.02 0.02 -0.04 2.70 2.74 2yyfA1 TRP 2 H 0.25 0.19 0.05 -0.55 7.97 7.92 2yyfA1 TRP 2 HA 0.06 0.14 0.85 -0.75 4.62 4.92 2yyfA1 TRP 2 HB2 0.05 0.04 -0.00 -0.04 3.23 3.28 2yyfA1 TRP 2 HB3 0.05 -0.03 0.12 -0.04 3.23 3.34 2yyfA1 TRP 2 HD1 0.08 -0.02 -0.07 -0.04 7.22 7.16 2yyfA1 TRP 2 HE1 0.15 -0.03 -0.08 -0.04 10.20 10.20 2yyfA1 TRP 2 HE3 0.07 0.03 0.10 -0.04 7.59 7.75 2yyfA1 TRP 2 HZ2 0.27 -0.04 -0.01 -0.04 7.44 7.62 2yyfA1 TRP 2 HZ3 0.05 -0.03 0.03 -0.04 7.13 7.13 2yyfA1 TRP 2 HH2 0.11 -0.04 0.01 -0.04 7.19 7.24 2yyfA1 GLU 3 H -0.18 0.25 0.07 -0.55 8.60 8.20 2yyfA1 GLU 3 HA -0.25 0.10 0.83 -0.75 4.29 4.21 2yyfA1 GLU 3 HB2 -0.07 -0.01 -0.04 -0.04 2.09 1.93 2yyfA1 GLU 3 HB3 -0.12 -0.01 0.06 -0.04 1.99 1.88 2yyfA1 GLU 3 HG2 -0.07 0.26 -0.07 -0.04 2.34 2.42 2yyfA1 GLU 3 HG3 -0.12 -0.05 0.06 -0.04 2.34 2.20 2yyfA1 TYR 4 H -0.20 0.10 0.08 -0.55 8.29 7.72 2yyfA1 TYR 4 HA -0.59 0.06 0.48 -0.75 4.56 3.76 2yyfA1 TYR 4 HB2 -0.18 0.01 0.09 -0.04 3.06 2.94 2yyfA1 TYR 4 HB3 -0.09 -0.02 0.04 -0.04 2.98 2.87 2yyfA1 TYR 4 HD2 0.05 -0.03 -0.05 -0.04 7.15 7.09 2yyfA1 TYR 4 HE2 0.00 -0.05 -0.01 -0.04 6.85 6.75 2yyfA1 HIS 5 H -1.07 0.18 0.19 -0.55 8.41 7.18 2yyfA1 HIS 5 HA -0.22 0.11 0.84 -0.75 4.63 4.61 2yyfA1 HIS 5 HB2 -0.28 0.05 0.18 -0.04 3.26 3.17 2yyfA1 HIS 5 HB3 -0.20 0.02 0.01 -0.04 3.20 2.98 2yyfA1 HIS 5 HD2 -0.01 0.01 0.08 -0.04 6.97 6.99 2yyfA1 HIS 5 HE1 0.05 -0.01 -0.02 -0.04 7.75 7.72 2yyfA1 ALA 6 H -1.06 0.12 0.12 -0.55 8.40 7.04 2yyfA1 ALA 6 HA -0.31 0.03 0.54 -0.75 4.34 3.84 2yyfA1 ALA 6 HB3 -0.85 0.01 0.05 -0.04 1.41 0.58 2yyfA1 HIS 7 H -0.03 0.05 0.19 -0.55 8.41 8.08 2yyfA1 HIS 7 HA -0.06 0.16 0.70 -0.75 4.63 4.67 2yyfA1 HIS 7 HB2 -0.02 0.01 0.11 -0.04 3.26 3.32 2yyfA1 HIS 7 HB3 -0.02 -0.03 0.19 -0.04 3.20 3.30 2yyfA1 HIS 7 HD2 0.00 -0.02 0.00 -0.04 6.97 6.91 2yyfA1 HIS 7 HE1 0.00 -0.01 -0.03 -0.04 7.75 7.67 2yyfA1 PRO 8 HA -0.42 0.12 0.37 -0.51 4.44 4.00 2yyfA1 PRO 8 HB2 -0.14 0.03 0.00 -0.04 2.28 2.14 2yyfA1 PRO 8 HB3 -0.20 0.02 0.07 -0.04 2.02 1.87 2yyfA1 PRO 8 HG2 -0.12 0.03 0.02 -0.04 2.03 1.92 2yyfA1 PRO 8 HG3 -0.03 0.05 0.06 -0.04 2.03 2.06 2yyfA1 PRO 8 HD2 -0.08 -0.04 0.21 -0.04 3.68 3.72 2yyfA1 PRO 8 HD3 0.02 0.12 0.19 -0.04 3.65 3.94 2yyfA1 LYS 9 H -0.27 0.07 -0.32 -0.55 8.42 7.35 2yyfA1 LYS 9 HA -0.18 0.23 0.61 -0.75 4.32 4.23 2yyfA1 LYS 9 HB2 -0.28 -0.05 -0.02 -0.04 1.87 1.48 2yyfA1 LYS 9 HB3 -0.41 0.02 0.02 -0.04 1.79 1.38 2yyfA1 LYS 9 HG2 -0.15 0.01 -0.02 -0.04 1.46 1.26 2yyfA1 LYS 9 HG3 -0.13 0.04 0.02 -0.04 1.46 1.35 2yyfA1 LYS 9 HD2 -0.09 -0.01 -0.06 -0.04 1.69 1.49 2yyfA1 LYS 9 HD3 -0.06 0.01 -0.05 -0.04 1.68 1.54 2yyfA1 LYS 9 HE2 -0.13 -0.14 -0.53 -0.04 2.99 2.15 2yyfA1 LYS 9 HE3 -0.07 -0.02 -0.11 -0.04 2.99 2.76 2yyfA1 ASN 11 H -0.13 0.13 0.06 -0.55 8.53 8.05 2yyfA1 ASN 11 HA -0.19 -0.03 0.30 -0.75 4.76 4.08 2yyfA1 ASN 11 HB2 -0.02 -0.11 0.18 -0.04 2.88 2.88 2yyfA1 ASN 11 HB3 0.04 0.05 0.04 -0.04 2.79 2.87 2yyfA1 ASN 11 HD21 0.02 0.01 0.00 -0.04 7.03 7.02 2yyfA1 ASN 11 HD22 -0.03 0.03 0.02 -0.04 7.74 7.72 2yyfA1 SER 12 H 0.01 0.15 0.08 -0.55 8.46 8.15 2yyfA1 SER 12 HA 0.12 0.12 0.20 -0.75 4.49 4.17 2yyfA1 SER 12 HB2 0.02 0.03 0.14 -0.04 3.95 4.09 2yyfA1 SER 12 HB3 0.04 0.04 0.12 -0.04 3.93 4.09 2yyfA1 TRP 14 H 0.14 0.50 0.12 -0.55 7.97 8.18 2yyfA1 TRP 14 HA -0.02 -0.08 0.30 -0.75 4.62 4.07 2yyfA1 TRP 14 HB2 -0.03 0.08 -0.19 -0.04 3.23 3.06 2yyfA1 TRP 14 HB3 -0.02 -0.02 -0.12 -0.04 3.23 3.03 2yyfA1 TRP 14 HD1 -0.01 -0.00 0.06 -0.04 7.22 7.22 2yyfA1 TRP 14 HE1 -0.00 -0.03 0.00 -0.04 10.20 10.13 2yyfA1 TRP 14 HE3 -0.05 0.12 -0.02 -0.04 7.59 7.60 2yyfA1 TRP 14 HZ2 0.00 -0.02 -0.11 -0.04 7.44 7.26 2yyfA1 TRP 14 HZ3 -0.11 0.16 0.09 -0.04 7.13 7.23 2yyfA1 TRP 14 HH2 -0.18 0.00 -0.45 -0.04 7.19 6.52 2yyfA1 THR 15 H 0.15 0.60 1.32 -0.55 8.28 9.79 2yyfA1 THR 15 HA 0.08 0.07 0.26 -0.75 4.39 4.05 2yyfA1 THR 15 HB 0.06 0.05 0.19 -0.04 4.32 4.57 2yyfA1 THR 15 HG23 0.03 -0.01 0.06 -0.04 1.22 1.26