============================================================================= 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 -16.074 15.819 2.244 -99.200 -91.000 TRP6 2 1.020 -18.221 15.098 1.624 -99.200 -91.000 TYR 9 0.840 -13.364 15.130 -5.431 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smzA20 GLY 1 HA2 0.03 -0.08 0.20 -0.51 4.01 3.65 1smzA20 GLY 1 HA3 -0.06 -0.04 0.15 -0.51 4.01 3.55 1smzA20 TRP 2 H 0.15 0.05 0.08 -0.55 7.97 7.71 1smzA20 TRP 2 HA 0.02 0.10 0.38 -0.75 4.62 4.36 1smzA20 TRP 2 HB2 0.00 0.07 -0.40 -0.04 3.23 2.87 1smzA20 TRP 2 HB3 0.02 -0.18 0.03 -0.04 3.23 3.07 1smzA20 TRP 2 HD1 0.01 0.01 -0.03 -0.04 7.22 7.16 1smzA20 TRP 2 HE1 0.03 -0.01 0.01 -0.04 10.20 10.19 1smzA20 TRP 2 HE3 0.03 -0.11 -0.09 -0.04 7.59 7.38 1smzA20 TRP 2 HZ2 0.03 0.01 0.01 -0.04 7.44 7.45 1smzA20 TRP 2 HZ3 0.03 -0.03 -0.04 -0.04 7.13 7.04 1smzA20 TRP 2 HH2 0.02 0.00 -0.01 -0.04 7.19 7.17 1smzA20 THR 3 H 0.15 0.15 0.13 -0.55 8.28 8.16 1smzA20 THR 3 HA 0.11 0.14 0.37 -0.75 4.39 4.25 1smzA20 THR 3 HB 0.12 0.04 0.20 -0.04 4.32 4.63 1smzA20 THR 3 HG23 0.26 0.06 -0.12 -0.04 1.22 1.38 1smzA20 LEU 4 H 0.08 0.15 0.23 -0.55 8.37 8.28 1smzA20 LEU 4 HA 0.06 0.26 0.75 -0.75 4.35 4.66 1smzA20 LEU 4 HB2 0.04 -0.03 0.11 -0.04 1.64 1.73 1smzA20 LEU 4 HB3 0.04 0.07 0.01 -0.04 1.64 1.71 1smzA20 LEU 4 HG 0.03 0.04 -0.00 -0.04 1.64 1.66 1smzA20 LEU 4 HD13 0.03 0.02 0.02 -0.04 0.93 0.95 1smzA20 LEU 4 HD23 0.04 -0.03 -0.18 -0.04 0.89 0.68 1smzA20 ASN 5 H 0.08 -0.02 0.12 -0.55 8.53 8.15 1smzA20 ASN 5 HA 0.04 0.25 0.65 -0.75 4.76 4.94 1smzA20 ASN 5 HB2 0.05 -0.07 0.10 -0.04 2.88 2.92 1smzA20 ASN 5 HB3 0.02 0.07 -0.01 -0.04 2.79 2.83 1smzA20 ASN 5 HD21 0.04 -0.11 0.02 -0.04 7.03 6.94 1smzA20 ASN 5 HD22 0.02 0.06 -0.02 -0.04 7.74 7.77 1smzA20 SER 6 H 0.11 0.01 -0.16 -0.55 8.46 7.87 1smzA20 SER 6 HA -0.03 0.19 0.81 -0.75 4.49 4.71 1smzA20 SER 6 HB2 0.28 -0.12 -0.06 -0.04 3.95 4.01 1smzA20 SER 6 HB3 -0.07 0.07 0.03 -0.04 3.93 3.92 1smzA20 ALA 7 H 0.13 0.61 -0.02 -0.55 8.40 8.57 1smzA20 ALA 7 HA -0.05 0.08 0.58 -0.75 4.34 4.19 1smzA20 ALA 7 HB3 0.14 0.01 0.04 -0.04 1.41 1.56 1smzA20 GLY 8 H 0.04 0.04 -1.09 -0.55 8.43 6.86 1smzA20 GLY 8 HA2 -0.00 0.15 0.78 -0.51 4.01 4.43 1smzA20 GLY 8 HA3 0.03 0.37 0.29 -0.51 4.01 4.19 1smzA20 TYR 9 H -0.03 0.17 -0.27 -0.55 8.29 7.61 1smzA20 TYR 9 HA -0.04 0.23 0.95 -0.75 4.56 4.94 1smzA20 TYR 9 HB2 -0.07 0.02 0.10 -0.04 3.06 3.07 1smzA20 TYR 9 HB3 -0.09 0.15 0.04 -0.04 2.98 3.04 1smzA20 TYR 9 HD2 -0.15 0.05 0.04 -0.04 7.15 7.05 1smzA20 TYR 9 HE2 -0.21 -0.01 -0.00 -0.04 6.85 6.58 1smzA20 LEU 10 H -0.57 0.17 -0.02 -0.55 8.37 7.40 1smzA20 LEU 10 HA -0.42 0.10 0.92 -0.75 4.35 4.21 1smzA20 LEU 10 HB2 -0.49 -0.01 0.18 -0.04 1.64 1.27 1smzA20 LEU 10 HB3 -2.04 0.05 -0.01 -0.04 1.64 -0.40 1smzA20 LEU 10 HG -0.32 0.02 -0.01 -0.04 1.64 1.28 1smzA20 LEU 10 HD13 -0.26 0.01 0.02 -0.04 0.93 0.66 1smzA20 LEU 10 HD23 -0.64 -0.04 0.06 -0.04 0.89 0.23 1smzA20 LEU 11 H -0.15 0.04 -0.39 -0.55 8.37 7.32 1smzA20 LEU 11 HA -0.08 0.24 0.86 -0.75 4.35 4.62 1smzA20 LEU 11 HB2 -0.05 0.08 0.05 -0.04 1.64 1.68 1smzA20 LEU 11 HB3 -0.06 0.01 -0.00 -0.04 1.64 1.55 1smzA20 LEU 11 HG -0.02 -0.04 0.07 -0.04 1.64 1.61 1smzA20 LEU 11 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 1smzA20 LEU 11 HD23 -0.02 -0.03 -0.29 -0.04 0.89 0.51 1smzA20 GLY 12 H -0.07 -0.11 -0.18 -0.55 8.43 7.53 1smzA20 GLY 12 HA2 -0.02 0.26 0.79 -0.51 4.01 4.53 1smzA20 GLY 12 HA3 -0.02 0.11 0.19 -0.51 4.01 3.79 1smzA20 LYS 13 H -0.03 0.11 -0.02 -0.55 8.42 7.92 1smzA20 LYS 13 HA -0.00 0.12 0.34 -0.75 4.32 4.02 1smzA20 LYS 13 HB2 -0.03 0.06 0.27 -0.04 1.87 2.12 1smzA20 LYS 13 HB3 0.00 0.03 0.11 -0.04 1.79 1.89 1smzA20 LYS 13 HG2 0.03 0.01 0.07 -0.04 1.46 1.53 1smzA20 LYS 13 HG3 0.02 -0.04 0.10 -0.04 1.46 1.50 1smzA20 LYS 13 HD2 0.15 0.16 0.21 -0.04 1.69 2.17 1smzA20 LYS 13 HD3 0.09 -0.03 0.08 -0.04 1.68 1.78 1smzA20 LYS 13 HE2 0.05 -0.05 0.09 -0.04 2.99 3.04 1smzA20 LYS 13 HE3 0.11 0.06 0.21 -0.04 2.99 3.33 1smzA20 ILE 14 H -0.05 0.16 -0.05 -0.55 8.25 7.75 1smzA20 ILE 14 HA -0.02 0.07 0.34 -0.75 4.18 3.82 1smzA20 ILE 14 HB -0.03 0.06 -0.06 -0.04 1.89 1.81 1smzA20 ILE 14 HG12 -0.11 0.01 0.05 -0.04 1.49 1.40 1smzA20 ILE 14 HG13 -0.08 -0.31 -0.24 -0.04 1.21 0.54 1smzA20 ILE 14 HG23 -0.03 0.02 0.04 -0.04 0.93 0.92 1smzA20 ILE 14 HD13 -0.07 0.06 0.01 -0.04 0.88 0.84 1smzA20 ASN 15 H -0.04 0.08 -0.59 -0.55 8.53 7.44 1smzA20 ASN 15 HA -0.02 -0.01 0.23 -0.75 4.76 4.20 1smzA20 ASN 15 HB2 -0.03 0.09 -0.18 -0.04 2.88 2.72 1smzA20 ASN 15 HB3 -0.02 0.11 -0.06 -0.04 2.79 2.78 1smzA20 ASN 15 HD21 -0.01 -0.04 -0.12 -0.04 7.03 6.81 1smzA20 ASN 15 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.66 1smzA20 LEU 16 H -0.02 0.73 -0.49 -0.55 8.37 8.05 1smzA20 LEU 16 HA -0.01 -0.06 0.41 -0.75 4.35 3.95 1smzA20 LEU 16 HB2 -0.01 0.18 0.24 -0.04 1.64 2.01 1smzA20 LEU 16 HB3 -0.01 -0.06 0.13 -0.04 1.64 1.67 1smzA20 LEU 16 HG -0.00 -0.05 0.00 -0.04 1.64 1.55 1smzA20 LEU 16 HD13 -0.00 -0.03 -0.00 -0.04 0.93 0.86 1smzA20 LEU 16 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1smzA20 LYS 17 H -0.01 0.54 0.04 -0.55 8.42 8.44 1smzA20 LYS 17 HA -0.00 0.03 0.49 -0.75 4.32 4.08 1smzA20 LYS 17 HB2 -0.01 0.13 0.21 -0.04 1.87 2.17 1smzA20 LYS 17 HB3 -0.00 -0.03 0.01 -0.04 1.79 1.72 1smzA20 LYS 17 HG2 -0.00 -0.01 0.03 -0.04 1.46 1.44 1smzA20 LYS 17 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.41 1smzA20 LYS 17 HD2 -0.00 0.01 -0.03 -0.04 1.69 1.62 1smzA20 LYS 17 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1smzA20 LYS 17 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.95 1smzA20 LYS 17 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1smzA20 ALA 18 H -0.01 0.41 -0.10 -0.55 8.40 8.15 1smzA20 ALA 18 HA -0.01 0.03 0.41 -0.75 4.34 4.03 1smzA20 ALA 18 HB3 -0.01 -0.00 0.03 -0.04 1.41 1.39 1smzA20 LEU 19 H -0.01 0.59 -0.38 -0.55 8.37 8.02 1smzA20 LEU 19 HA -0.00 -0.02 0.49 -0.75 4.35 4.07 1smzA20 LEU 19 HB2 -0.01 -0.04 0.07 -0.04 1.64 1.62 1smzA20 LEU 19 HB3 -0.01 0.23 0.28 -0.04 1.64 2.10 1smzA20 LEU 19 HG -0.00 -0.10 -0.04 -0.04 1.64 1.46 1smzA20 LEU 19 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.86 1smzA20 LEU 19 HD23 -0.00 0.02 -0.25 -0.04 0.89 0.62 1smzA20 ALA 20 H -0.00 0.50 -0.12 -0.55 8.40 8.23 1smzA20 ALA 20 HA -0.00 0.01 0.38 -0.75 4.34 3.98 1smzA20 ALA 20 HB3 -0.00 0.06 0.14 -0.04 1.41 1.57 1smzA20 ALA 21 H -0.00 0.27 -0.73 -0.55 8.40 7.39 1smzA20 ALA 21 HA -0.00 0.11 0.69 -0.75 4.34 4.38 1smzA20 ALA 21 HB3 -0.00 0.04 0.09 -0.04 1.41 1.49 1smzA20 LEU 22 H -0.00 0.40 0.08 -0.55 8.37 8.30 1smzA20 LEU 22 HA -0.00 0.06 0.63 -0.75 4.35 4.28 1smzA20 LEU 22 HB2 -0.00 -0.04 0.13 -0.04 1.64 1.69 1smzA20 LEU 22 HB3 -0.00 0.10 0.16 -0.04 1.64 1.86 1smzA20 LEU 22 HG -0.00 0.19 0.21 -0.04 1.64 1.99 1smzA20 LEU 22 HD13 -0.00 -0.02 -0.27 -0.04 0.93 0.60 1smzA20 LEU 22 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1smzA20 ALA 23 H -0.00 0.78 -0.05 -0.55 8.40 8.58 1smzA20 ALA 23 HA -0.00 0.09 0.58 -0.75 4.34 4.25 1smzA20 ALA 23 HB3 -0.00 0.06 0.01 -0.04 1.41 1.44 1smzA20 LYS 24 H -0.00 0.11 -0.63 -0.55 8.42 7.35 1smzA20 LYS 24 HA -0.00 0.08 0.64 -0.75 4.32 4.29 1smzA20 LYS 24 HB2 -0.00 0.07 0.27 -0.04 1.87 2.16 1smzA20 LYS 24 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.75 1smzA20 LYS 24 HG2 -0.00 0.06 0.06 -0.04 1.46 1.54 1smzA20 LYS 24 HG3 -0.00 -0.07 0.07 -0.04 1.46 1.42 1smzA20 LYS 24 HD2 -0.00 -0.01 0.10 -0.04 1.69 1.73 1smzA20 LYS 24 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1smzA20 LYS 24 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.97 1smzA20 LYS 24 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.95 1smzA20 LYS 25 H -0.00 0.22 -0.24 -0.55 8.42 7.84 1smzA20 LYS 25 HA -0.00 0.13 0.59 -0.75 4.32 4.28 1smzA20 LYS 25 HB2 -0.00 -0.04 0.06 -0.04 1.87 1.85 1smzA20 LYS 25 HB3 -0.00 0.06 0.14 -0.04 1.79 1.95 1smzA20 LYS 25 HG2 -0.00 0.01 0.29 -0.04 1.46 1.72 1smzA20 LYS 25 HG3 -0.00 0.04 -0.01 -0.04 1.46 1.45 1smzA20 LYS 25 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.63 1smzA20 LYS 25 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1smzA20 LYS 25 HE2 -0.00 -0.04 0.09 -0.04 2.99 2.99 1smzA20 LYS 25 HE3 -0.00 0.03 0.03 -0.04 2.99 3.01 1smzA20 ILE 26 H -0.00 0.41 -0.06 -0.55 8.25 8.04 1smzA20 ILE 26 HA -0.00 0.03 0.38 -0.75 4.18 3.84 1smzA20 ILE 26 HB -0.00 -0.06 0.08 -0.04 1.89 1.86 1smzA20 ILE 26 HG12 -0.00 -0.02 0.07 -0.04 1.49 1.50 1smzA20 ILE 26 HG13 -0.00 -0.15 0.13 -0.04 1.21 1.14 1smzA20 ILE 26 HG23 -0.00 0.02 0.10 -0.04 0.93 1.01 1smzA20 ILE 26 HD13 -0.00 -0.00 -0.14 -0.04 0.88 0.70 1smzA20 LEU 27 H -0.00 -0.03 -1.07 -0.55 8.37 6.72 1smzA20 LEU 27 HA -0.00 0.17 0.67 -0.75 4.35 4.43 1smzA20 LEU 27 HB2 -0.00 0.10 -0.01 -0.04 1.64 1.68 1smzA20 LEU 27 HB3 -0.00 0.02 0.09 -0.04 1.64 1.72 1smzA20 LEU 27 HG -0.00 -0.05 0.01 -0.04 1.64 1.56 1smzA20 LEU 27 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 1smzA20 LEU 27 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82