============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 3 0.840 -0.871 -7.949 -4.344 -99.200 -91.000 TRP 4 1.040 -6.093 -4.991 -4.947 -99.200 -91.000 TRP6 4 1.020 -4.412 -4.148 -6.352 -99.200 -91.000 HIS 7 0.900 1.319 -6.881 -1.401 -99.200 -91.000 TYR 12 0.840 0.489 5.059 2.595 -99.200 -91.000 HIS 15 0.900 -0.183 7.242 -3.977 -99.200 -91.000 TRP 16 1.040 4.257 8.486 3.234 -99.200 -91.000 TRP6 16 1.020 4.270 10.353 4.658 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dx3A8 ILE 1 HA -0.01 -0.03 0.18 -0.75 4.18 3.56 2dx3A8 ILE 1 HB -0.01 -0.00 0.01 -0.04 1.89 1.85 2dx3A8 ILE 1 HG12 -0.01 -0.00 0.02 -0.04 1.49 1.46 2dx3A8 ILE 1 HG13 -0.01 0.02 0.04 -0.04 1.21 1.22 2dx3A8 ILE 1 HG23 -0.02 -0.03 -0.14 -0.04 0.93 0.70 2dx3A8 ILE 1 HD13 -0.00 0.00 0.01 -0.04 0.88 0.84 2dx3A8 ASN 2 H -0.04 0.26 0.09 -0.55 8.53 8.29 2dx3A8 ASN 2 HA -0.01 0.10 0.49 -0.75 4.76 4.59 2dx3A8 ASN 2 HB2 -0.01 0.10 -0.22 -0.04 2.88 2.71 2dx3A8 ASN 2 HB3 0.02 -0.41 -0.08 -0.04 2.79 2.27 2dx3A8 ASN 2 HD21 0.02 0.01 -0.00 -0.04 7.03 7.02 2dx3A8 ASN 2 HD22 0.01 -0.03 -0.16 -0.04 7.74 7.51 2dx3A8 TYR 3 H -0.06 0.10 0.20 -0.55 8.29 7.98 2dx3A8 TYR 3 HA -0.71 0.27 0.95 -0.75 4.56 4.32 2dx3A8 TYR 3 HB2 -0.44 0.08 -0.01 -0.04 3.06 2.65 2dx3A8 TYR 3 HB3 -0.73 0.02 0.08 -0.04 2.98 2.31 2dx3A8 TYR 3 HD2 -0.87 -0.00 -0.17 -0.04 7.15 6.06 2dx3A8 TYR 3 HE2 -0.24 0.03 0.00 -0.04 6.85 6.60 2dx3A8 TRP 4 H 0.08 0.04 0.20 -0.55 7.97 7.75 2dx3A8 TRP 4 HA 0.12 0.19 0.79 -0.75 4.62 4.97 2dx3A8 TRP 4 HB2 0.04 0.02 0.14 -0.04 3.23 3.39 2dx3A8 TRP 4 HB3 0.05 0.11 0.05 -0.04 3.23 3.40 2dx3A8 TRP 4 HD1 0.02 0.03 0.05 -0.04 7.22 7.27 2dx3A8 TRP 4 HE1 -0.03 0.05 0.00 -0.04 10.20 10.18 2dx3A8 TRP 4 HE3 0.14 -0.08 0.10 -0.04 7.59 7.72 2dx3A8 TRP 4 HZ2 -0.04 0.03 -0.01 -0.04 7.44 7.39 2dx3A8 TRP 4 HZ3 0.16 0.03 -0.00 -0.04 7.13 7.28 2dx3A8 TRP 4 HH2 0.06 0.04 -0.01 -0.04 7.19 7.24 2dx3A8 LEU 5 H 0.14 0.04 -0.03 -0.55 8.37 7.97 2dx3A8 LEU 5 HA 0.08 0.23 0.58 -0.75 4.35 4.49 2dx3A8 LEU 5 HB2 0.04 0.03 0.05 -0.04 1.64 1.72 2dx3A8 LEU 5 HB3 0.03 0.10 0.13 -0.04 1.64 1.85 2dx3A8 LEU 5 HG 0.05 0.09 0.00 -0.04 1.64 1.74 2dx3A8 LEU 5 HD13 0.13 -0.03 -0.25 -0.04 0.93 0.74 2dx3A8 LEU 5 HD23 0.11 -0.00 0.04 -0.04 0.89 1.00 2dx3A8 ALA 6 H 0.01 -0.16 -1.08 -0.55 8.40 6.63 2dx3A8 ALA 6 HA -0.01 0.25 0.69 -0.75 4.34 4.51 2dx3A8 ALA 6 HB3 -0.09 0.03 -0.11 -0.04 1.41 1.21 2dx3A8 HIS 7 H -0.11 0.30 -0.05 -0.55 8.41 8.00 2dx3A8 HIS 7 HA -0.12 0.18 0.83 -0.75 4.63 4.76 2dx3A8 HIS 7 HB2 -0.45 0.23 0.25 -0.04 3.26 3.26 2dx3A8 HIS 7 HB3 -0.26 0.01 0.12 -0.04 3.20 3.03 2dx3A8 HIS 7 HD2 -0.25 -0.11 -0.40 -0.04 6.97 6.17 2dx3A8 HIS 7 HE1 -0.44 0.01 0.03 -0.04 7.75 7.31 2dx3A8 ALA 8 H 0.19 0.10 0.12 -0.55 8.40 8.27 2dx3A8 ALA 8 HA 0.29 0.14 0.50 -0.75 4.34 4.52 2dx3A8 ALA 8 HB3 0.44 -0.03 0.20 -0.04 1.41 1.97 2dx3A8 LYS 9 H 0.06 -0.16 -0.77 -0.55 8.42 7.01 2dx3A8 LYS 9 HA -0.14 0.24 0.74 -0.75 4.32 4.41 2dx3A8 LYS 9 HB2 -0.20 0.06 -0.08 -0.04 1.87 1.61 2dx3A8 LYS 9 HB3 -0.04 -0.06 -0.21 -0.04 1.79 1.45 2dx3A8 LYS 9 HG2 -0.06 0.26 -0.40 -0.04 1.46 1.23 2dx3A8 LYS 9 HG3 -0.04 -0.18 -0.31 -0.04 1.46 0.89 2dx3A8 LYS 9 HD2 -0.11 0.01 -0.15 -0.04 1.69 1.40 2dx3A8 LYS 9 HD3 -0.29 -0.01 -0.59 -0.04 1.68 0.75 2dx3A8 LYS 9 HE2 -0.14 -0.01 -0.09 -0.04 2.99 2.71 2dx3A8 LYS 9 HE3 -0.07 0.07 -0.03 -0.04 2.99 2.91 2dx3A8 ALA 10 H -0.02 0.23 -0.22 -0.55 8.40 7.83 2dx3A8 ALA 10 HA -0.09 0.14 0.55 -0.75 4.34 4.19 2dx3A8 ALA 10 HB3 -0.02 0.08 0.13 -0.04 1.41 1.56 2dx3A8 GLY 11 H 0.10 0.37 -0.13 -0.55 8.43 8.22 2dx3A8 GLY 11 HA2 0.13 0.09 0.56 -0.51 4.01 4.28 2dx3A8 GLY 11 HA3 0.11 0.12 0.41 -0.51 4.01 4.14 2dx3A8 TYR 12 H 0.47 0.23 -1.25 -0.55 8.29 7.19 2dx3A8 TYR 12 HA 0.28 0.10 0.58 -0.75 4.56 4.76 2dx3A8 TYR 12 HB2 0.23 -0.05 0.16 -0.04 3.06 3.37 2dx3A8 TYR 12 HB3 0.16 0.15 -0.12 -0.04 2.98 3.12 2dx3A8 TYR 12 HD2 0.10 -0.06 -0.17 -0.04 7.15 6.98 2dx3A8 TYR 12 HE2 -0.10 -0.04 -0.02 -0.04 6.85 6.65 2dx3A8 ILE 13 H 0.27 0.22 -0.76 -0.55 8.25 7.43 2dx3A8 ILE 13 HA 0.27 -0.01 0.75 -0.75 4.18 4.44 2dx3A8 ILE 13 HB 0.30 0.18 0.27 -0.04 1.89 2.59 2dx3A8 ILE 13 HG12 0.03 0.05 -0.03 -0.04 1.49 1.50 2dx3A8 ILE 13 HG13 0.11 -0.05 0.05 -0.04 1.21 1.28 2dx3A8 ILE 13 HG23 0.45 0.03 0.02 -0.04 0.93 1.39 2dx3A8 ILE 13 HD13 0.09 -0.01 -0.12 -0.04 0.88 0.80 2dx3A8 VAL 14 H -0.09 0.12 -0.45 -0.55 8.24 7.27 2dx3A8 VAL 14 HA -0.12 0.14 0.47 -0.75 4.13 3.86 2dx3A8 VAL 14 HB -0.58 -0.01 0.04 -0.04 2.12 1.53 2dx3A8 VAL 14 HG13 -0.17 0.00 -0.06 -0.04 0.97 0.70 2dx3A8 VAL 14 HG23 -0.06 0.07 0.02 -0.04 0.95 0.93 2dx3A8 HIS 15 H -0.13 0.05 -0.23 -0.55 8.41 7.55 2dx3A8 HIS 15 HA -0.02 0.24 0.83 -0.75 4.63 4.93 2dx3A8 HIS 15 HB2 0.02 0.03 -0.04 -0.04 3.26 3.23 2dx3A8 HIS 15 HB3 0.01 0.01 0.02 -0.04 3.20 3.21 2dx3A8 HIS 15 HD2 0.03 0.02 -0.07 -0.04 6.97 6.91 2dx3A8 HIS 15 HE1 0.15 0.03 0.06 -0.04 7.75 7.95 2dx3A8 TRP 16 H 0.13 -0.05 -0.13 -0.55 7.97 7.38 2dx3A8 TRP 16 HA -0.12 0.10 0.59 -0.75 4.62 4.44 2dx3A8 TRP 16 HB2 -0.51 -0.01 0.11 -0.04 3.23 2.77 2dx3A8 TRP 16 HB3 -0.58 0.21 0.33 -0.04 3.23 3.15 2dx3A8 TRP 16 HD1 -0.11 -0.00 0.09 -0.04 7.22 7.15 2dx3A8 TRP 16 HE1 0.03 -0.01 -0.02 -0.04 10.20 10.16 2dx3A8 TRP 16 HE3 -0.08 0.02 -0.03 -0.04 7.59 7.46 2dx3A8 TRP 16 HZ2 0.02 -0.02 -0.04 -0.04 7.44 7.35 2dx3A8 TRP 16 HZ3 -0.01 -0.01 -0.04 -0.04 7.13 7.03 2dx3A8 TRP 16 HH2 0.01 -0.02 -0.03 -0.04 7.19 7.10 2dx3A8 THR 17 H -0.73 0.18 0.18 -0.55 8.28 7.37 2dx3A8 THR 17 HA -0.65 0.15 0.51 -0.75 4.39 3.65 2dx3A8 THR 17 HB -3.61 -0.01 -0.34 -0.04 4.32 0.32 2dx3A8 THR 17 HG23 -0.57 -0.02 -0.14 -0.04 1.22 0.45 2dx3A8 ALA 18 H -0.31 0.30 0.03 -0.55 8.40 7.87 2dx3A8 ALA 18 HA -0.11 0.06 0.19 -0.75 4.34 3.72 2dx3A8 ALA 18 HB3 -0.09 0.05 -0.09 -0.04 1.41 1.24