============================================================================= 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 -1.821 -2.125 -2.490 -99.200 -91.000 TRP6 2 1.020 -3.485 -2.920 -4.030 -99.200 -91.000 TYR 4 0.840 0.027 -11.620 -8.323 -99.200 -91.000 HIS 5 0.900 4.845 -12.878 -5.682 -99.200 -91.000 HIS 7 0.900 5.563 -19.774 -10.968 -99.200 -91.000 TRP 12 1.040 5.199 -7.334 -14.788 -99.200 -91.000 TRP6 12 1.020 4.866 -7.942 -12.499 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yyfA3 ASP 1 HA 0.14 -0.04 0.20 -0.75 4.63 4.16 2yyfA3 ASP 1 HB2 0.03 0.02 0.05 -0.04 2.71 2.77 2yyfA3 ASP 1 HB3 -0.02 -0.00 -0.00 -0.04 2.70 2.63 2yyfA3 TRP 2 H 0.34 0.10 0.06 -0.55 7.97 7.92 2yyfA3 TRP 2 HA 0.06 0.17 0.36 -0.75 4.62 4.46 2yyfA3 TRP 2 HB2 0.04 0.01 0.14 -0.04 3.23 3.38 2yyfA3 TRP 2 HB3 0.03 -0.01 0.08 -0.04 3.23 3.29 2yyfA3 TRP 2 HD1 0.01 -0.02 0.05 -0.04 7.22 7.23 2yyfA3 TRP 2 HE1 0.00 -0.00 -0.02 -0.04 10.20 10.14 2yyfA3 TRP 2 HE3 0.03 0.02 0.04 -0.04 7.59 7.64 2yyfA3 TRP 2 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.37 2yyfA3 TRP 2 HZ3 -0.01 -0.01 0.00 -0.04 7.13 7.08 2yyfA3 TRP 2 HH2 -0.01 -0.00 -0.01 -0.04 7.19 7.12 2yyfA3 GLU 3 H -0.13 0.16 -0.87 -0.55 8.60 7.22 2yyfA3 GLU 3 HA -0.49 -0.03 0.41 -0.75 4.29 3.43 2yyfA3 GLU 3 HB2 -0.31 -0.07 0.01 -0.04 2.09 1.67 2yyfA3 GLU 3 HB3 -0.11 0.06 -0.01 -0.04 1.99 1.89 2yyfA3 GLU 3 HG2 -0.13 0.24 -0.13 -0.04 2.34 2.28 2yyfA3 GLU 3 HG3 -0.31 -0.07 0.04 -0.04 2.34 1.95 2yyfA3 TYR 4 H -0.02 0.03 0.18 -0.55 8.29 7.93 2yyfA3 TYR 4 HA 0.08 0.09 0.48 -0.75 4.56 4.46 2yyfA3 TYR 4 HB2 -0.00 0.02 0.13 -0.04 3.06 3.17 2yyfA3 TYR 4 HB3 -0.02 -0.05 0.06 -0.04 2.98 2.94 2yyfA3 TYR 4 HD2 0.07 -0.02 -0.06 -0.04 7.15 7.09 2yyfA3 TYR 4 HE2 -0.02 -0.07 -0.00 -0.04 6.85 6.72 2yyfA3 HIS 5 H -0.73 0.18 0.19 -0.55 8.41 7.50 2yyfA3 HIS 5 HA 0.18 0.12 0.84 -0.75 4.63 5.01 2yyfA3 HIS 5 HB2 -0.10 0.07 0.11 -0.04 3.26 3.29 2yyfA3 HIS 5 HB3 -0.03 0.04 0.03 -0.04 3.20 3.19 2yyfA3 HIS 5 HD2 -0.04 0.05 0.07 -0.04 6.97 7.01 2yyfA3 HIS 5 HE1 -0.03 -0.03 -0.04 -0.04 7.75 7.61 2yyfA3 ALA 6 H -0.35 0.17 0.16 -0.55 8.40 7.84 2yyfA3 ALA 6 HA -0.19 0.06 0.69 -0.75 4.34 4.15 2yyfA3 ALA 6 HB3 -0.39 0.02 0.08 -0.04 1.41 1.07 2yyfA3 HIS 7 H 0.01 0.06 0.16 -0.55 8.41 8.11 2yyfA3 HIS 7 HA -0.04 0.15 0.64 -0.75 4.63 4.62 2yyfA3 HIS 7 HB2 -0.02 0.02 0.09 -0.04 3.26 3.31 2yyfA3 HIS 7 HB3 -0.02 -0.03 0.18 -0.04 3.20 3.29 2yyfA3 HIS 7 HD2 -0.01 -0.02 -0.00 -0.04 6.97 6.89 2yyfA3 HIS 7 HE1 -0.01 -0.01 -0.03 -0.04 7.75 7.65 2yyfA3 PRO 8 HA -0.43 0.12 0.36 -0.51 4.44 3.97 2yyfA3 PRO 8 HB2 -0.15 0.04 -0.02 -0.04 2.28 2.11 2yyfA3 PRO 8 HB3 -0.19 0.02 0.07 -0.04 2.02 1.88 2yyfA3 PRO 8 HG2 -0.12 0.00 0.07 -0.04 2.03 1.94 2yyfA3 PRO 8 HG3 -0.04 0.05 0.07 -0.04 2.03 2.07 2yyfA3 PRO 8 HD2 -0.05 -0.03 0.20 -0.04 3.68 3.76 2yyfA3 PRO 8 HD3 0.03 0.13 0.18 -0.04 3.65 3.95 2yyfA3 LYS 9 H -0.27 0.05 -0.23 -0.55 8.42 7.41 2yyfA3 LYS 9 HA -0.24 0.21 0.53 -0.75 4.32 4.07 2yyfA3 LYS 9 HB2 -0.28 -0.00 -0.03 -0.04 1.87 1.52 2yyfA3 LYS 9 HB3 -0.60 -0.03 0.04 -0.04 1.79 1.15 2yyfA3 LYS 9 HG2 -0.55 0.01 0.00 -0.04 1.46 0.88 2yyfA3 LYS 9 HG3 -0.26 0.03 0.00 -0.04 1.46 1.18 2yyfA3 LYS 9 HD2 -0.92 -0.02 0.01 -0.04 1.69 0.73 2yyfA3 LYS 9 HD3 -0.31 0.06 0.02 -0.04 1.68 1.41 2yyfA3 LYS 9 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.95 2yyfA3 LYS 9 HE3 -0.12 0.01 -0.03 -0.04 2.99 2.81 2yyfA3 ASN 11 H -0.08 0.13 0.06 -0.55 8.53 8.09 2yyfA3 ASN 11 HA 0.08 0.02 0.27 -0.75 4.76 4.38 2yyfA3 ASN 11 HB2 0.01 -0.12 0.17 -0.04 2.88 2.90 2yyfA3 ASN 11 HB3 0.09 0.02 0.02 -0.04 2.79 2.88 2yyfA3 ASN 11 HD21 -0.02 -0.04 0.04 -0.04 7.03 6.96 2yyfA3 ASN 11 HD22 -0.04 0.04 0.03 -0.04 7.74 7.72 2yyfA3 SER 12 H 0.03 0.14 0.07 -0.55 8.46 8.16 2yyfA3 SER 12 HA 0.10 0.10 0.21 -0.75 4.49 4.15 2yyfA3 SER 12 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 2yyfA3 SER 12 HB3 0.03 0.02 0.12 -0.04 3.93 4.07 2yyfA3 TRP 14 H 0.17 0.50 0.04 -0.55 7.97 8.13 2yyfA3 TRP 14 HA -0.01 -0.08 0.29 -0.75 4.62 4.06 2yyfA3 TRP 14 HB2 -0.02 0.15 -0.09 -0.04 3.23 3.23 2yyfA3 TRP 14 HB3 -0.01 -0.05 -0.09 -0.04 3.23 3.04 2yyfA3 TRP 14 HD1 -0.01 -0.01 0.06 -0.04 7.22 7.22 2yyfA3 TRP 14 HE1 0.01 -0.03 0.00 -0.04 10.20 10.14 2yyfA3 TRP 14 HE3 -0.02 0.18 0.03 -0.04 7.59 7.73 2yyfA3 TRP 14 HZ2 0.04 -0.04 -0.06 -0.04 7.44 7.35 2yyfA3 TRP 14 HZ3 -0.03 0.04 0.10 -0.04 7.13 7.20 2yyfA3 TRP 14 HH2 -0.08 0.00 -0.18 -0.04 7.19 6.89 2yyfA3 THR 15 H 0.14 0.58 1.15 -0.55 8.28 9.59 2yyfA3 THR 15 HA 0.08 0.10 0.50 -0.75 4.39 4.31 2yyfA3 THR 15 HB 0.08 0.15 -0.26 -0.04 4.32 4.24 2yyfA3 THR 15 HG23 0.06 -0.01 -0.10 -0.04 1.22 1.13