============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 2 1.040 -21.881 17.259 -5.516 -99.200 -91.000 TRP6 2 1.020 -22.091 19.587 -5.296 -99.200 -91.000 TYR 9 0.840 -12.958 13.069 -11.231 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smzA8 GLY 1 HA2 0.09 -0.09 0.19 -0.51 4.01 3.68 1smzA8 GLY 1 HA3 0.03 -0.03 0.09 -0.51 4.01 3.60 1smzA8 TRP 2 H 0.21 0.00 0.08 -0.55 7.97 7.71 1smzA8 TRP 2 HA -0.00 0.27 0.96 -0.75 4.62 5.10 1smzA8 TRP 2 HB2 -0.01 0.05 -0.04 -0.04 3.23 3.18 1smzA8 TRP 2 HB3 -0.01 -0.12 0.14 -0.04 3.23 3.20 1smzA8 TRP 2 HD1 0.01 -0.07 -0.12 -0.04 7.22 6.99 1smzA8 TRP 2 HE1 0.01 -0.01 -0.01 -0.04 10.20 10.14 1smzA8 TRP 2 HE3 -0.01 0.01 -0.06 -0.04 7.59 7.49 1smzA8 TRP 2 HZ2 0.00 -0.01 -0.00 -0.04 7.44 7.39 1smzA8 TRP 2 HZ3 -0.00 0.01 -0.01 -0.04 7.13 7.08 1smzA8 TRP 2 HH2 0.00 -0.00 -0.00 -0.04 7.19 7.14 1smzA8 THR 3 H 0.22 0.28 0.27 -0.55 8.28 8.50 1smzA8 THR 3 HA 0.11 0.19 0.49 -0.75 4.39 4.43 1smzA8 THR 3 HB 0.18 0.30 0.10 -0.04 4.32 4.86 1smzA8 THR 3 HG23 0.19 -0.05 -0.17 -0.04 1.22 1.15 1smzA8 LEU 4 H 0.07 0.08 0.24 -0.55 8.37 8.21 1smzA8 LEU 4 HA 0.03 0.30 0.94 -0.75 4.35 4.87 1smzA8 LEU 4 HB2 0.04 -0.00 0.10 -0.04 1.64 1.74 1smzA8 LEU 4 HB3 0.03 0.07 -0.01 -0.04 1.64 1.69 1smzA8 LEU 4 HG 0.03 0.06 -0.03 -0.04 1.64 1.65 1smzA8 LEU 4 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 1smzA8 LEU 4 HD23 0.04 0.06 -0.33 -0.04 0.89 0.62 1smzA8 ASN 5 H 0.06 0.05 0.21 -0.55 8.53 8.31 1smzA8 ASN 5 HA 0.07 0.19 0.52 -0.75 4.76 4.79 1smzA8 ASN 5 HB2 0.05 -0.04 0.17 -0.04 2.88 3.03 1smzA8 ASN 5 HB3 0.07 0.08 -0.02 -0.04 2.79 2.87 1smzA8 ASN 5 HD21 0.05 -0.00 0.11 -0.04 7.03 7.15 1smzA8 ASN 5 HD22 0.03 0.04 0.05 -0.04 7.74 7.83 1smzA8 SER 6 H 0.08 -0.12 -0.29 -0.55 8.46 7.59 1smzA8 SER 6 HA 0.29 0.29 0.82 -0.75 4.49 5.14 1smzA8 SER 6 HB2 0.11 -0.08 0.03 -0.04 3.95 3.97 1smzA8 SER 6 HB3 0.04 0.08 -0.10 -0.04 3.93 3.90 1smzA8 ALA 7 H 0.00 -0.00 -0.31 -0.55 8.40 7.55 1smzA8 ALA 7 HA -0.27 0.15 0.46 -0.75 4.34 3.93 1smzA8 ALA 7 HB3 -0.06 0.10 0.11 -0.04 1.41 1.52 1smzA8 GLY 8 H -0.01 -0.09 -1.01 -0.55 8.43 6.78 1smzA8 GLY 8 HA2 -0.02 0.08 0.46 -0.51 4.01 4.02 1smzA8 GLY 8 HA3 0.03 0.20 0.30 -0.51 4.01 4.02 1smzA8 TYR 9 H 0.19 0.24 -0.14 -0.55 8.29 8.03 1smzA8 TYR 9 HA -0.01 0.05 0.41 -0.75 4.56 4.25 1smzA8 TYR 9 HB2 -0.01 -0.01 0.13 -0.04 3.06 3.13 1smzA8 TYR 9 HB3 -0.01 0.05 0.13 -0.04 2.98 3.11 1smzA8 TYR 9 HD2 -0.02 -0.03 -0.03 -0.04 7.15 7.03 1smzA8 TYR 9 HE2 -0.03 -0.09 0.02 -0.04 6.85 6.70 1smzA8 LEU 10 H -0.52 0.11 -1.10 -0.55 8.37 6.31 1smzA8 LEU 10 HA -0.32 0.08 0.63 -0.75 4.35 3.98 1smzA8 LEU 10 HB2 -0.43 0.04 0.08 -0.04 1.64 1.28 1smzA8 LEU 10 HB3 -0.32 -0.01 0.14 -0.04 1.64 1.41 1smzA8 LEU 10 HG -2.48 0.03 -0.09 -0.04 1.64 -0.94 1smzA8 LEU 10 HD13 -0.36 -0.00 -0.11 -0.04 0.93 0.43 1smzA8 LEU 10 HD23 -0.17 0.00 -0.05 -0.04 0.89 0.63 1smzA8 LEU 11 H -0.08 0.18 -0.63 -0.55 8.37 7.29 1smzA8 LEU 11 HA -0.06 0.26 0.97 -0.75 4.35 4.76 1smzA8 LEU 11 HB2 -0.04 0.13 0.06 -0.04 1.64 1.75 1smzA8 LEU 11 HB3 -0.03 0.11 0.15 -0.04 1.64 1.83 1smzA8 LEU 11 HG -0.01 0.05 0.01 -0.04 1.64 1.65 1smzA8 LEU 11 HD13 -0.01 -0.07 -0.24 -0.04 0.93 0.57 1smzA8 LEU 11 HD23 -0.02 -0.03 0.04 -0.04 0.89 0.83 1smzA8 GLY 12 H -0.01 0.26 0.13 -0.55 8.43 8.27 1smzA8 GLY 12 HA2 -0.01 -0.03 0.41 -0.51 4.01 3.88 1smzA8 GLY 12 HA3 0.01 0.19 0.33 -0.51 4.01 4.03 1smzA8 LYS 13 H -0.02 0.13 -0.44 -0.55 8.42 7.53 1smzA8 LYS 13 HA -0.00 0.07 0.26 -0.75 4.32 3.89 1smzA8 LYS 13 HB2 -0.06 0.06 -0.17 -0.04 1.87 1.65 1smzA8 LYS 13 HB3 -0.03 0.05 -0.02 -0.04 1.79 1.74 1smzA8 LYS 13 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 1smzA8 LYS 13 HG3 -0.06 0.03 -0.00 -0.04 1.46 1.39 1smzA8 LYS 13 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 1smzA8 LYS 13 HD3 0.04 0.01 -0.00 -0.04 1.68 1.69 1smzA8 LYS 13 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 1smzA8 LYS 13 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 1smzA8 ILE 14 H -0.03 0.31 -0.69 -0.55 8.25 7.29 1smzA8 ILE 14 HA -0.02 0.22 1.00 -0.75 4.18 4.63 1smzA8 ILE 14 HB -0.02 -0.01 -0.00 -0.04 1.89 1.82 1smzA8 ILE 14 HG12 -0.04 -0.06 -0.11 -0.04 1.49 1.24 1smzA8 ILE 14 HG13 -0.03 0.11 0.20 -0.04 1.21 1.45 1smzA8 ILE 14 HG23 -0.02 0.01 -0.05 -0.04 0.93 0.83 1smzA8 ILE 14 HD13 -0.03 0.01 0.03 -0.04 0.88 0.84 1smzA8 ASN 15 H -0.02 0.54 0.23 -0.55 8.53 8.74 1smzA8 ASN 15 HA -0.01 0.06 0.39 -0.75 4.76 4.45 1smzA8 ASN 15 HB2 -0.01 0.13 0.02 -0.04 2.88 2.97 1smzA8 ASN 15 HB3 -0.01 -0.02 -0.10 -0.04 2.79 2.63 1smzA8 ASN 15 HD21 -0.01 -0.08 0.20 -0.04 7.03 7.10 1smzA8 ASN 15 HD22 -0.00 0.04 0.04 -0.04 7.74 7.77 1smzA8 LEU 16 H -0.01 0.40 -0.06 -0.55 8.37 8.16 1smzA8 LEU 16 HA -0.00 0.04 0.51 -0.75 4.35 4.15 1smzA8 LEU 16 HB2 0.00 -0.27 0.18 -0.04 1.64 1.51 1smzA8 LEU 16 HB3 0.00 0.11 -0.11 -0.04 1.64 1.60 1smzA8 LEU 16 HG 0.01 0.01 -0.02 -0.04 1.64 1.59 1smzA8 LEU 16 HD13 0.00 0.01 0.01 -0.04 0.93 0.92 1smzA8 LEU 16 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1smzA8 LYS 17 H -0.01 0.28 -0.46 -0.55 8.42 7.68 1smzA8 LYS 17 HA -0.00 0.06 0.48 -0.75 4.32 4.11 1smzA8 LYS 17 HB2 -0.01 0.08 0.27 -0.04 1.87 2.18 1smzA8 LYS 17 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 1smzA8 LYS 17 HG2 -0.01 0.02 0.00 -0.04 1.46 1.43 1smzA8 LYS 17 HG3 -0.01 0.03 0.11 -0.04 1.46 1.56 1smzA8 LYS 17 HD2 -0.00 -0.03 0.06 -0.04 1.69 1.68 1smzA8 LYS 17 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.64 1smzA8 LYS 17 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 1smzA8 LYS 17 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 1smzA8 ALA 18 H -0.01 0.59 0.00 -0.55 8.40 8.44 1smzA8 ALA 18 HA -0.00 0.07 0.49 -0.75 4.34 4.14 1smzA8 ALA 18 HB3 -0.01 0.04 0.08 -0.04 1.41 1.48 1smzA8 LEU 19 H -0.00 0.48 -0.24 -0.55 8.37 8.05 1smzA8 LEU 19 HA -0.00 -0.00 0.39 -0.75 4.35 3.98 1smzA8 LEU 19 HB2 -0.00 0.15 0.19 -0.04 1.64 1.94 1smzA8 LEU 19 HB3 -0.00 0.16 0.10 -0.04 1.64 1.86 1smzA8 LEU 19 HG 0.00 0.02 -0.03 -0.04 1.64 1.58 1smzA8 LEU 19 HD13 -0.00 -0.03 0.07 -0.04 0.93 0.93 1smzA8 LEU 19 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.84 1smzA8 ALA 20 H -0.00 0.36 -0.59 -0.55 8.40 7.62 1smzA8 ALA 20 HA -0.00 0.05 0.46 -0.75 4.34 4.09 1smzA8 ALA 20 HB3 -0.00 0.07 0.10 -0.04 1.41 1.54 1smzA8 ALA 21 H -0.00 0.33 -0.31 -0.55 8.40 7.87 1smzA8 ALA 21 HA -0.00 0.13 0.69 -0.75 4.34 4.41 1smzA8 ALA 21 HB3 -0.00 0.01 0.12 -0.04 1.41 1.49 1smzA8 LEU 22 H -0.00 0.91 0.20 -0.55 8.37 8.93 1smzA8 LEU 22 HA -0.00 0.07 0.55 -0.75 4.35 4.22 1smzA8 LEU 22 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.68 1smzA8 LEU 22 HB3 -0.00 0.06 0.06 -0.04 1.64 1.71 1smzA8 LEU 22 HG -0.00 0.10 0.05 -0.04 1.64 1.75 1smzA8 LEU 22 HD13 -0.00 -0.01 -0.26 -0.04 0.93 0.62 1smzA8 LEU 22 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.79 1smzA8 ALA 23 H -0.00 0.48 -0.29 -0.55 8.40 8.05 1smzA8 ALA 23 HA -0.00 0.06 0.60 -0.75 4.34 4.25 1smzA8 ALA 23 HB3 -0.00 -0.01 0.12 -0.04 1.41 1.47 1smzA8 LYS 24 H -0.00 0.10 -0.67 -0.55 8.42 7.29 1smzA8 LYS 24 HA -0.00 0.07 0.66 -0.75 4.32 4.30 1smzA8 LYS 24 HB2 -0.00 0.08 0.31 -0.04 1.87 2.22 1smzA8 LYS 24 HB3 -0.00 -0.06 0.06 -0.04 1.79 1.75 1smzA8 LYS 24 HG2 -0.00 -0.09 0.06 -0.04 1.46 1.39 1smzA8 LYS 24 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.43 1smzA8 LYS 24 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 1smzA8 LYS 24 HD3 -0.00 -0.07 0.03 -0.04 1.68 1.60 1smzA8 LYS 24 HE2 -0.00 -0.04 0.01 -0.04 2.99 2.92 1smzA8 LYS 24 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 1smzA8 LYS 25 H -0.00 0.24 -0.24 -0.55 8.42 7.87 1smzA8 LYS 25 HA -0.00 0.10 0.53 -0.75 4.32 4.19 1smzA8 LYS 25 HB2 -0.00 -0.04 0.07 -0.04 1.87 1.85 1smzA8 LYS 25 HB3 -0.00 0.19 0.18 -0.04 1.79 2.11 1smzA8 LYS 25 HG2 -0.00 0.13 0.23 -0.04 1.46 1.77 1smzA8 LYS 25 HG3 -0.00 0.05 -0.23 -0.04 1.46 1.23 1smzA8 LYS 25 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.64 1smzA8 LYS 25 HD3 -0.00 -0.06 0.06 -0.04 1.68 1.63 1smzA8 LYS 25 HE2 -0.00 0.03 -0.05 -0.04 2.99 2.92 1smzA8 LYS 25 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1smzA8 ILE 26 H -0.00 0.36 -0.09 -0.55 8.25 7.97 1smzA8 ILE 26 HA -0.00 0.05 0.43 -0.75 4.18 3.91 1smzA8 ILE 26 HB -0.00 -0.04 0.04 -0.04 1.89 1.85 1smzA8 ILE 26 HG12 -0.00 -0.07 0.19 -0.04 1.49 1.57 1smzA8 ILE 26 HG13 -0.00 0.00 -0.09 -0.04 1.21 1.08 1smzA8 ILE 26 HG23 -0.00 0.04 0.08 -0.04 0.93 1.00 1smzA8 ILE 26 HD13 -0.00 -0.03 -0.01 -0.04 0.88 0.80 1smzA8 LEU 27 H -0.00 0.14 -0.60 -0.55 8.37 7.36 1smzA8 LEU 27 HA -0.00 0.11 0.48 -0.75 4.35 4.19 1smzA8 LEU 27 HB2 -0.00 -0.01 0.09 -0.04 1.64 1.68 1smzA8 LEU 27 HB3 -0.00 0.08 0.15 -0.04 1.64 1.83 1smzA8 LEU 27 HG -0.00 -0.01 0.04 -0.04 1.64 1.63 1smzA8 LEU 27 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.85 1smzA8 LEU 27 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.86