============================================================================= 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 -0.822 -2.925 -1.515 -99.200 -91.000 TRP6 2 1.020 -2.091 -4.897 -0.989 -99.200 -91.000 TYR 4 0.840 1.362 -13.057 -5.678 -99.200 -91.000 HIS 5 0.900 5.634 -12.984 -6.079 -99.200 -91.000 HIS 7 0.900 4.302 -19.513 -12.404 -99.200 -91.000 TRP 12 1.040 5.354 -6.417 -13.401 -99.200 -91.000 TRP6 12 1.020 5.279 -6.834 -11.046 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yyfA17 ASP 1 HA 0.11 -0.05 0.19 -0.75 4.63 4.13 2yyfA17 ASP 1 HB2 -0.13 0.01 -0.00 -0.04 2.71 2.54 2yyfA17 ASP 1 HB3 -0.09 -0.05 -0.00 -0.04 2.70 2.51 2yyfA17 TRP 2 H 0.32 0.10 0.03 -0.55 7.97 7.87 2yyfA17 TRP 2 HA 0.05 0.16 0.35 -0.75 4.62 4.42 2yyfA17 TRP 2 HB2 0.05 0.01 0.14 -0.04 3.23 3.39 2yyfA17 TRP 2 HB3 0.03 -0.00 0.07 -0.04 3.23 3.28 2yyfA17 TRP 2 HD1 0.00 -0.01 0.05 -0.04 7.22 7.22 2yyfA17 TRP 2 HE1 0.00 0.00 -0.01 -0.04 10.20 10.15 2yyfA17 TRP 2 HE3 0.05 0.02 0.06 -0.04 7.59 7.68 2yyfA17 TRP 2 HZ2 0.01 -0.00 -0.01 -0.04 7.44 7.39 2yyfA17 TRP 2 HZ3 0.02 -0.00 0.01 -0.04 7.13 7.12 2yyfA17 TRP 2 HH2 0.01 -0.00 -0.00 -0.04 7.19 7.15 2yyfA17 GLU 3 H -0.12 0.37 -0.76 -0.55 8.60 7.55 2yyfA17 GLU 3 HA -0.40 -0.03 0.34 -0.75 4.29 3.44 2yyfA17 GLU 3 HB2 -0.28 -0.06 -0.02 -0.04 2.09 1.69 2yyfA17 GLU 3 HB3 -0.25 0.07 -0.02 -0.04 1.99 1.74 2yyfA17 GLU 3 HG2 -0.02 0.16 -0.04 -0.04 2.34 2.39 2yyfA17 GLU 3 HG3 -0.21 -0.07 0.03 -0.04 2.34 2.05 2yyfA17 TYR 4 H 0.02 0.03 0.16 -0.55 8.29 7.96 2yyfA17 TYR 4 HA 0.08 0.04 0.44 -0.75 4.56 4.36 2yyfA17 TYR 4 HB2 -0.05 -0.01 0.14 -0.04 3.06 3.11 2yyfA17 TYR 4 HB3 -0.05 -0.04 0.10 -0.04 2.98 2.95 2yyfA17 TYR 4 HD2 -0.06 -0.04 -0.01 -0.04 7.15 7.00 2yyfA17 TYR 4 HE2 -0.13 -0.06 0.01 -0.04 6.85 6.63 2yyfA17 HIS 5 H -0.56 0.05 0.18 -0.55 8.41 7.54 2yyfA17 HIS 5 HA -0.13 0.06 0.48 -0.75 4.63 4.28 2yyfA17 HIS 5 HB2 -0.36 0.08 0.18 -0.04 3.26 3.12 2yyfA17 HIS 5 HB3 -0.14 -0.01 0.16 -0.04 3.20 3.17 2yyfA17 HIS 5 HD2 -0.28 0.31 -0.23 -0.04 6.97 6.72 2yyfA17 HIS 5 HE1 0.09 -0.02 0.02 -0.04 7.75 7.78 2yyfA17 ALA 6 H -0.57 0.12 0.20 -0.55 8.40 7.60 2yyfA17 ALA 6 HA -0.09 0.06 0.57 -0.75 4.34 4.12 2yyfA17 ALA 6 HB3 -0.22 0.02 0.11 -0.04 1.41 1.27 2yyfA17 HIS 7 H 0.05 0.07 0.16 -0.55 8.41 8.14 2yyfA17 HIS 7 HA -0.02 0.14 0.62 -0.75 4.63 4.61 2yyfA17 HIS 7 HB2 0.01 0.01 0.09 -0.04 3.26 3.34 2yyfA17 HIS 7 HB3 -0.01 -0.03 0.18 -0.04 3.20 3.30 2yyfA17 HIS 7 HD2 -0.00 -0.02 -0.01 -0.04 6.97 6.89 2yyfA17 HIS 7 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.66 2yyfA17 PRO 8 HA -0.41 0.11 0.36 -0.51 4.44 4.00 2yyfA17 PRO 8 HB2 -0.13 0.04 -0.02 -0.04 2.28 2.13 2yyfA17 PRO 8 HB3 -0.18 0.02 0.07 -0.04 2.02 1.89 2yyfA17 PRO 8 HG2 -0.09 0.02 0.05 -0.04 2.03 1.96 2yyfA17 PRO 8 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 2yyfA17 PRO 8 HD2 -0.03 -0.03 0.19 -0.04 3.68 3.77 2yyfA17 PRO 8 HD3 0.03 0.12 0.17 -0.04 3.65 3.93 2yyfA17 LYS 9 H -0.20 0.06 -0.29 -0.55 8.42 7.43 2yyfA17 LYS 9 HA -0.19 0.21 0.56 -0.75 4.32 4.15 2yyfA17 LYS 9 HB2 -0.17 -0.01 -0.04 -0.04 1.87 1.61 2yyfA17 LYS 9 HB3 -0.39 -0.02 0.04 -0.04 1.79 1.38 2yyfA17 LYS 9 HG2 -0.27 0.03 0.01 -0.04 1.46 1.18 2yyfA17 LYS 9 HG3 -0.33 0.01 0.01 -0.04 1.46 1.11 2yyfA17 LYS 9 HD2 -0.09 0.00 -0.05 -0.04 1.69 1.52 2yyfA17 LYS 9 HD3 -0.12 0.03 -0.01 -0.04 1.68 1.54 2yyfA17 LYS 9 HE2 -0.07 -0.04 -0.05 -0.04 2.99 2.79 2yyfA17 LYS 9 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 2yyfA17 ASN 11 H -0.19 0.11 0.06 -0.55 8.53 7.96 2yyfA17 ASN 11 HA -0.30 0.02 0.28 -0.75 4.76 4.02 2yyfA17 ASN 11 HB2 -0.11 0.05 0.13 -0.04 2.88 2.92 2yyfA17 ASN 11 HB3 -0.05 -0.14 0.18 -0.04 2.79 2.73 2yyfA17 ASN 11 HD21 0.03 -0.05 0.02 -0.04 7.03 6.98 2yyfA17 ASN 11 HD22 0.08 0.04 -0.04 -0.04 7.74 7.78 2yyfA17 SER 12 H -0.01 0.13 0.07 -0.55 8.46 8.11 2yyfA17 SER 12 HA 0.13 0.14 0.20 -0.75 4.49 4.19 2yyfA17 SER 12 HB2 0.01 0.02 0.14 -0.04 3.95 4.08 2yyfA17 SER 12 HB3 0.04 0.03 0.12 -0.04 3.93 4.08 2yyfA17 TRP 14 H 0.13 0.51 0.06 -0.55 7.97 8.13 2yyfA17 TRP 14 HA -0.01 -0.08 0.28 -0.75 4.62 4.05 2yyfA17 TRP 14 HB2 -0.01 0.09 -0.20 -0.04 3.23 3.07 2yyfA17 TRP 14 HB3 -0.01 -0.04 -0.06 -0.04 3.23 3.08 2yyfA17 TRP 14 HD1 -0.02 -0.02 0.06 -0.04 7.22 7.20 2yyfA17 TRP 14 HE1 -0.02 -0.04 0.01 -0.04 10.20 10.11 2yyfA17 TRP 14 HE3 -0.01 0.10 -0.04 -0.04 7.59 7.60 2yyfA17 TRP 14 HZ2 -0.04 0.05 -0.01 -0.04 7.44 7.39 2yyfA17 TRP 14 HZ3 0.00 -0.03 -0.04 -0.04 7.13 7.02 2yyfA17 TRP 14 HH2 -0.03 0.16 -0.35 -0.04 7.19 6.92 2yyfA17 THR 15 H 0.14 0.52 1.29 -0.55 8.28 9.68 2yyfA17 THR 15 HA 0.08 0.12 0.47 -0.75 4.39 4.31 2yyfA17 THR 15 HB 0.05 -0.00 0.16 -0.04 4.32 4.49 2yyfA17 THR 15 HG23 0.04 -0.02 0.06 -0.04 1.22 1.26