============================================================================= 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 -19.087 22.596 -1.465 -99.200 -91.000 TRP6 2 1.020 -18.710 24.911 -1.350 -99.200 -91.000 TYR 9 0.840 -13.072 15.663 -6.490 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smzA7 GLY 1 HA2 -0.31 -0.07 0.19 -0.51 4.01 3.31 1smzA7 GLY 1 HA3 -0.50 0.03 0.18 -0.51 4.01 3.21 1smzA7 TRP 2 H 0.16 0.04 0.11 -0.55 7.97 7.73 1smzA7 TRP 2 HA 0.03 -0.06 0.36 -0.75 4.62 4.20 1smzA7 TRP 2 HB2 0.01 0.25 0.46 -0.04 3.23 3.91 1smzA7 TRP 2 HB3 0.02 -0.06 0.19 -0.04 3.23 3.34 1smzA7 TRP 2 HD1 0.03 -0.04 -0.03 -0.04 7.22 7.13 1smzA7 TRP 2 HE1 0.02 0.01 -0.04 -0.04 10.20 10.14 1smzA7 TRP 2 HE3 0.01 0.02 0.03 -0.04 7.59 7.60 1smzA7 TRP 2 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.38 1smzA7 TRP 2 HZ3 0.01 -0.01 0.00 -0.04 7.13 7.09 1smzA7 TRP 2 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.14 1smzA7 THR 3 H 0.13 -0.01 0.06 -0.55 8.28 7.91 1smzA7 THR 3 HA 0.08 0.33 0.67 -0.75 4.39 4.72 1smzA7 THR 3 HB 0.03 0.20 0.01 -0.04 4.32 4.53 1smzA7 THR 3 HG23 0.05 -0.02 0.08 -0.04 1.22 1.29 1smzA7 LEU 4 H 0.04 0.25 0.14 -0.55 8.37 8.26 1smzA7 LEU 4 HA 0.04 0.09 0.34 -0.75 4.35 4.06 1smzA7 LEU 4 HB2 0.03 -0.00 0.14 -0.04 1.64 1.76 1smzA7 LEU 4 HB3 0.03 0.06 -0.02 -0.04 1.64 1.68 1smzA7 LEU 4 HG 0.02 0.05 0.03 -0.04 1.64 1.70 1smzA7 LEU 4 HD13 0.02 0.01 0.01 -0.04 0.93 0.92 1smzA7 LEU 4 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 1smzA7 ASN 5 H 0.07 -0.03 -0.62 -0.55 8.53 7.41 1smzA7 ASN 5 HA 0.08 0.13 0.35 -0.75 4.76 4.56 1smzA7 ASN 5 HB2 0.10 -0.14 0.03 -0.04 2.88 2.83 1smzA7 ASN 5 HB3 0.10 0.07 -0.05 -0.04 2.79 2.87 1smzA7 ASN 5 HD21 0.04 0.04 0.00 -0.04 7.03 7.07 1smzA7 ASN 5 HD22 0.05 0.03 0.02 -0.04 7.74 7.80 1smzA7 SER 6 H 0.12 0.55 -0.27 -0.55 8.46 8.31 1smzA7 SER 6 HA 0.23 0.09 0.45 -0.75 4.49 4.50 1smzA7 SER 6 HB2 0.15 0.23 -0.07 -0.04 3.95 4.21 1smzA7 SER 6 HB3 0.03 0.02 -0.04 -0.04 3.93 3.90 1smzA7 ALA 7 H 0.02 0.33 -0.07 -0.55 8.40 8.14 1smzA7 ALA 7 HA -0.15 -0.00 0.31 -0.75 4.34 3.74 1smzA7 ALA 7 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.36 1smzA7 GLY 8 H 0.07 0.15 -1.09 -0.55 8.43 7.01 1smzA7 GLY 8 HA2 0.05 0.00 0.29 -0.51 4.01 3.85 1smzA7 GLY 8 HA3 0.12 0.11 0.24 -0.51 4.01 3.97 1smzA7 TYR 9 H 0.15 0.35 -0.35 -0.55 8.29 7.89 1smzA7 TYR 9 HA -0.00 0.20 0.96 -0.75 4.56 4.97 1smzA7 TYR 9 HB2 -0.01 -0.04 0.15 -0.04 3.06 3.12 1smzA7 TYR 9 HB3 -0.00 0.04 -0.04 -0.04 2.98 2.94 1smzA7 TYR 9 HD2 -0.01 -0.00 0.04 -0.04 7.15 7.15 1smzA7 TYR 9 HE2 -0.03 -0.05 0.04 -0.04 6.85 6.78 1smzA7 LEU 10 H -0.38 0.20 -0.13 -0.55 8.37 7.51 1smzA7 LEU 10 HA -0.37 -0.01 0.81 -0.75 4.35 4.02 1smzA7 LEU 10 HB2 -0.56 0.18 0.00 -0.04 1.64 1.22 1smzA7 LEU 10 HB3 -0.25 0.01 0.18 -0.04 1.64 1.54 1smzA7 LEU 10 HG -0.26 -0.08 0.08 -0.04 1.64 1.34 1smzA7 LEU 10 HD13 -0.85 -0.03 -0.09 -0.04 0.93 -0.08 1smzA7 LEU 10 HD23 -0.25 0.01 -0.03 -0.04 0.89 0.57 1smzA7 LEU 11 H -0.08 0.15 -0.66 -0.55 8.37 7.23 1smzA7 LEU 11 HA -0.05 0.19 0.85 -0.75 4.35 4.58 1smzA7 LEU 11 HB2 -0.02 -0.02 0.07 -0.04 1.64 1.63 1smzA7 LEU 11 HB3 -0.03 0.22 -0.07 -0.04 1.64 1.72 1smzA7 LEU 11 HG -0.01 -0.03 -0.36 -0.04 1.64 1.20 1smzA7 LEU 11 HD13 0.00 -0.00 -0.04 -0.04 0.93 0.85 1smzA7 LEU 11 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1smzA7 GLY 12 H -0.05 0.01 -0.05 -0.55 8.43 7.80 1smzA7 GLY 12 HA2 -0.01 0.25 0.83 -0.51 4.01 4.57 1smzA7 GLY 12 HA3 -0.00 0.09 0.25 -0.51 4.01 3.84 1smzA7 LYS 13 H -0.02 0.24 0.18 -0.55 8.42 8.28 1smzA7 LYS 13 HA 0.00 0.12 0.38 -0.75 4.32 4.06 1smzA7 LYS 13 HB2 -0.06 -0.01 0.27 -0.04 1.87 2.03 1smzA7 LYS 13 HB3 -0.00 0.04 0.09 -0.04 1.79 1.88 1smzA7 LYS 13 HG2 0.05 0.02 0.09 -0.04 1.46 1.58 1smzA7 LYS 13 HG3 0.06 -0.02 0.17 -0.04 1.46 1.63 1smzA7 LYS 13 HD2 0.28 0.04 0.09 -0.04 1.69 2.05 1smzA7 LYS 13 HD3 0.21 -0.01 0.04 -0.04 1.68 1.88 1smzA7 LYS 13 HE2 0.25 0.01 0.01 -0.04 2.99 3.22 1smzA7 LYS 13 HE3 0.10 -0.02 0.03 -0.04 2.99 3.06 1smzA7 ILE 14 H -0.08 0.15 -0.02 -0.55 8.25 7.75 1smzA7 ILE 14 HA -0.04 0.06 0.37 -0.75 4.18 3.82 1smzA7 ILE 14 HB -0.05 0.06 -0.04 -0.04 1.89 1.82 1smzA7 ILE 14 HG12 -0.14 -0.01 0.08 -0.04 1.49 1.39 1smzA7 ILE 14 HG13 -0.08 -0.29 -0.20 -0.04 1.21 0.60 1smzA7 ILE 14 HG23 -0.07 0.02 0.05 -0.04 0.93 0.89 1smzA7 ILE 14 HD13 -0.07 0.03 0.02 -0.04 0.88 0.81 1smzA7 ASN 15 H -0.04 0.10 -0.50 -0.55 8.53 7.54 1smzA7 ASN 15 HA -0.02 -0.01 0.22 -0.75 4.76 4.19 1smzA7 ASN 15 HB2 -0.03 0.03 -0.13 -0.04 2.88 2.72 1smzA7 ASN 15 HB3 -0.02 0.14 -0.07 -0.04 2.79 2.80 1smzA7 ASN 15 HD21 -0.02 -0.06 0.02 -0.04 7.03 6.93 1smzA7 ASN 15 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.69 1smzA7 LEU 16 H -0.02 0.65 -0.62 -0.55 8.37 7.83 1smzA7 LEU 16 HA -0.01 -0.03 0.49 -0.75 4.35 4.06 1smzA7 LEU 16 HB2 -0.01 0.17 0.21 -0.04 1.64 1.97 1smzA7 LEU 16 HB3 -0.01 -0.07 0.14 -0.04 1.64 1.67 1smzA7 LEU 16 HG 0.00 -0.05 0.00 -0.04 1.64 1.55 1smzA7 LEU 16 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1smzA7 LEU 16 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 1smzA7 LYS 17 H -0.01 0.42 0.18 -0.55 8.42 8.45 1smzA7 LYS 17 HA -0.01 0.04 0.49 -0.75 4.32 4.08 1smzA7 LYS 17 HB2 -0.02 0.04 0.23 -0.04 1.87 2.08 1smzA7 LYS 17 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 1smzA7 LYS 17 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1smzA7 LYS 17 HG3 -0.01 -0.02 0.03 -0.04 1.46 1.42 1smzA7 LYS 17 HD2 -0.01 -0.00 0.06 -0.04 1.69 1.70 1smzA7 LYS 17 HD3 -0.01 0.01 0.05 -0.04 1.68 1.69 1smzA7 LYS 17 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 1smzA7 LYS 17 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 1smzA7 ALA 18 H -0.02 0.63 -0.09 -0.55 8.40 8.38 1smzA7 ALA 18 HA -0.01 0.06 0.45 -0.75 4.34 4.09 1smzA7 ALA 18 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37 1smzA7 LEU 19 H -0.01 0.41 -0.49 -0.55 8.37 7.73 1smzA7 LEU 19 HA -0.01 -0.03 0.50 -0.75 4.35 4.05 1smzA7 LEU 19 HB2 -0.01 -0.01 0.15 -0.04 1.64 1.72 1smzA7 LEU 19 HB3 -0.01 0.17 0.39 -0.04 1.64 2.16 1smzA7 LEU 19 HG -0.00 -0.10 -0.01 -0.04 1.64 1.48 1smzA7 LEU 19 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 1smzA7 LEU 19 HD23 -0.00 0.02 -0.25 -0.04 0.89 0.61 1smzA7 ALA 20 H -0.01 0.48 -0.23 -0.55 8.40 8.10 1smzA7 ALA 20 HA -0.00 0.03 0.39 -0.75 4.34 4.00 1smzA7 ALA 20 HB3 -0.00 0.07 0.12 -0.04 1.41 1.55 1smzA7 ALA 21 H -0.01 0.29 -0.69 -0.55 8.40 7.45 1smzA7 ALA 21 HA -0.00 0.12 0.68 -0.75 4.34 4.38 1smzA7 ALA 21 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1smzA7 LEU 22 H -0.01 0.39 0.05 -0.55 8.37 8.26 1smzA7 LEU 22 HA -0.00 0.08 0.64 -0.75 4.35 4.31 1smzA7 LEU 22 HB2 -0.00 -0.03 0.12 -0.04 1.64 1.69 1smzA7 LEU 22 HB3 -0.01 0.08 0.14 -0.04 1.64 1.81 1smzA7 LEU 22 HG -0.00 0.19 0.23 -0.04 1.64 2.01 1smzA7 LEU 22 HD13 -0.00 -0.02 -0.27 -0.04 0.93 0.60 1smzA7 LEU 22 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.83 1smzA7 ALA 23 H -0.00 0.80 0.00 -0.55 8.40 8.66 1smzA7 ALA 23 HA -0.00 0.08 0.59 -0.75 4.34 4.25 1smzA7 ALA 23 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.41 1smzA7 LYS 24 H -0.00 0.12 -0.62 -0.55 8.42 7.36 1smzA7 LYS 24 HA -0.00 0.09 0.60 -0.75 4.32 4.25 1smzA7 LYS 24 HB2 -0.00 0.09 0.27 -0.04 1.87 2.18 1smzA7 LYS 24 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.74 1smzA7 LYS 24 HG2 -0.00 -0.08 0.06 -0.04 1.46 1.40 1smzA7 LYS 24 HG3 -0.00 0.04 0.07 -0.04 1.46 1.53 1smzA7 LYS 24 HD2 -0.00 0.05 -0.00 -0.04 1.69 1.70 1smzA7 LYS 24 HD3 -0.00 -0.06 0.03 -0.04 1.68 1.61 1smzA7 LYS 24 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1smzA7 LYS 24 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 1smzA7 LYS 25 H -0.00 0.17 -0.38 -0.55 8.42 7.65 1smzA7 LYS 25 HA -0.00 0.12 0.59 -0.75 4.32 4.27 1smzA7 LYS 25 HB2 -0.00 -0.04 0.08 -0.04 1.87 1.86 1smzA7 LYS 25 HB3 -0.00 0.20 0.19 -0.04 1.79 2.14 1smzA7 LYS 25 HG2 -0.00 0.19 0.19 -0.04 1.46 1.80 1smzA7 LYS 25 HG3 -0.00 0.01 -0.29 -0.04 1.46 1.14 1smzA7 LYS 25 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.68 1smzA7 LYS 25 HD3 -0.00 -0.03 0.06 -0.04 1.68 1.67 1smzA7 LYS 25 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1smzA7 LYS 25 HE3 -0.00 0.02 -0.06 -0.04 2.99 2.91 1smzA7 ILE 26 H -0.00 0.40 -0.09 -0.55 8.25 8.01 1smzA7 ILE 26 HA -0.00 0.03 0.36 -0.75 4.18 3.82 1smzA7 ILE 26 HB -0.00 -0.04 0.08 -0.04 1.89 1.89 1smzA7 ILE 26 HG12 -0.00 -0.05 0.08 -0.04 1.49 1.48 1smzA7 ILE 26 HG13 -0.00 -0.10 0.05 -0.04 1.21 1.12 1smzA7 ILE 26 HG23 -0.00 -0.00 0.09 -0.04 0.93 0.97 1smzA7 ILE 26 HD13 -0.00 0.01 -0.16 -0.04 0.88 0.69 1smzA7 LEU 27 H -0.00 0.03 -1.10 -0.55 8.37 6.75 1smzA7 LEU 27 HA -0.00 0.17 0.66 -0.75 4.35 4.43 1smzA7 LEU 27 HB2 -0.00 0.34 0.07 -0.04 1.64 2.01 1smzA7 LEU 27 HB3 -0.00 -0.06 0.04 -0.04 1.64 1.58 1smzA7 LEU 27 HG -0.00 -0.00 -0.19 -0.04 1.64 1.41 1smzA7 LEU 27 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.90 1smzA7 LEU 27 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84