============================================================================= 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 -14.645 20.886 2.307 -99.200 -91.000 TRP6 2 1.020 -14.731 22.516 3.994 -99.200 -91.000 TYR 9 0.840 -14.080 13.743 -5.995 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smzA2 GLY 1 HA2 -0.20 -0.02 0.11 -0.51 4.01 3.39 1smzA2 GLY 1 HA3 -0.40 0.02 0.20 -0.51 4.01 3.31 1smzA2 TRP 2 H 0.05 -0.02 0.08 -0.55 7.97 7.53 1smzA2 TRP 2 HA -0.01 0.25 0.92 -0.75 4.62 5.03 1smzA2 TRP 2 HB2 -0.01 -0.18 0.12 -0.04 3.23 3.12 1smzA2 TRP 2 HB3 -0.00 -0.00 0.03 -0.04 3.23 3.21 1smzA2 TRP 2 HD1 -0.03 -0.04 -0.09 -0.04 7.22 7.02 1smzA2 TRP 2 HE1 -0.02 -0.01 -0.06 -0.04 10.20 10.07 1smzA2 TRP 2 HE3 -0.00 -0.05 0.11 -0.04 7.59 7.61 1smzA2 TRP 2 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.36 1smzA2 TRP 2 HZ3 -0.00 -0.03 0.03 -0.04 7.13 7.09 1smzA2 TRP 2 HH2 -0.01 -0.02 0.01 -0.04 7.19 7.13 1smzA2 THR 3 H 0.21 -0.02 0.22 -0.55 8.28 8.14 1smzA2 THR 3 HA 0.09 0.35 0.81 -0.75 4.39 4.90 1smzA2 THR 3 HB 0.08 0.06 0.20 -0.04 4.32 4.62 1smzA2 THR 3 HG23 0.14 0.10 -0.29 -0.04 1.22 1.12 1smzA2 LEU 4 H 0.06 0.23 0.20 -0.55 8.37 8.31 1smzA2 LEU 4 HA 0.05 0.21 0.61 -0.75 4.35 4.46 1smzA2 LEU 4 HB2 0.04 -0.01 0.15 -0.04 1.64 1.78 1smzA2 LEU 4 HB3 0.04 0.07 -0.01 -0.04 1.64 1.70 1smzA2 LEU 4 HG 0.03 0.05 0.01 -0.04 1.64 1.69 1smzA2 LEU 4 HD13 0.03 0.02 0.02 -0.04 0.93 0.95 1smzA2 LEU 4 HD23 0.02 0.00 -0.11 -0.04 0.89 0.77 1smzA2 ASN 5 H 0.08 0.03 0.04 -0.55 8.53 8.13 1smzA2 ASN 5 HA 0.09 0.23 0.55 -0.75 4.76 4.88 1smzA2 ASN 5 HB2 0.06 -0.03 0.11 -0.04 2.88 2.98 1smzA2 ASN 5 HB3 0.09 0.04 -0.07 -0.04 2.79 2.82 1smzA2 ASN 5 HD21 0.03 -0.02 0.02 -0.04 7.03 7.02 1smzA2 ASN 5 HD22 0.02 0.05 0.01 -0.04 7.74 7.78 1smzA2 SER 6 H 0.12 -0.10 -0.32 -0.55 8.46 7.60 1smzA2 SER 6 HA 0.17 0.24 0.60 -0.75 4.49 4.75 1smzA2 SER 6 HB2 0.18 -0.25 0.15 -0.04 3.95 4.00 1smzA2 SER 6 HB3 0.20 0.14 -0.00 -0.04 3.93 4.23 1smzA2 ALA 7 H 0.07 0.43 -0.05 -0.55 8.40 8.30 1smzA2 ALA 7 HA -0.05 0.09 0.47 -0.75 4.34 4.09 1smzA2 ALA 7 HB3 -0.01 0.07 0.11 -0.04 1.41 1.53 1smzA2 GLY 8 H 0.12 -0.03 -1.16 -0.55 8.43 6.81 1smzA2 GLY 8 HA2 0.09 0.07 0.37 -0.51 4.01 4.02 1smzA2 GLY 8 HA3 0.17 0.09 0.23 -0.51 4.01 3.99 1smzA2 TYR 9 H 0.13 0.26 -0.41 -0.55 8.29 7.73 1smzA2 TYR 9 HA 0.01 0.15 0.69 -0.75 4.56 4.66 1smzA2 TYR 9 HB2 0.01 -0.03 0.18 -0.04 3.06 3.18 1smzA2 TYR 9 HB3 0.01 0.07 -0.19 -0.04 2.98 2.84 1smzA2 TYR 9 HD2 0.02 -0.08 -0.01 -0.04 7.15 7.04 1smzA2 TYR 9 HE2 0.03 0.04 0.06 -0.04 6.85 6.94 1smzA2 LEU 10 H -0.11 0.28 -0.19 -0.55 8.37 7.80 1smzA2 LEU 10 HA -0.20 0.12 0.95 -0.75 4.35 4.46 1smzA2 LEU 10 HB2 -0.21 0.15 0.12 -0.04 1.64 1.66 1smzA2 LEU 10 HB3 -0.14 0.01 0.19 -0.04 1.64 1.66 1smzA2 LEU 10 HG -0.35 -0.03 0.03 -0.04 1.64 1.25 1smzA2 LEU 10 HD13 -1.47 -0.12 -0.16 -0.04 0.93 -0.85 1smzA2 LEU 10 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.73 1smzA2 LEU 11 H -0.03 0.15 -0.15 -0.55 8.37 7.79 1smzA2 LEU 11 HA -0.05 0.24 0.93 -0.75 4.35 4.72 1smzA2 LEU 11 HB2 -0.03 0.03 0.17 -0.04 1.64 1.77 1smzA2 LEU 11 HB3 -0.03 0.08 -0.01 -0.04 1.64 1.64 1smzA2 LEU 11 HG -0.00 0.08 0.01 -0.04 1.64 1.69 1smzA2 LEU 11 HD13 0.01 -0.00 -0.19 -0.04 0.93 0.72 1smzA2 LEU 11 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 1smzA2 GLY 12 H -0.02 -0.06 -0.10 -0.55 8.43 7.70 1smzA2 GLY 12 HA2 -0.00 0.22 0.74 -0.51 4.01 4.45 1smzA2 GLY 12 HA3 0.01 0.17 0.24 -0.51 4.01 3.92 1smzA2 LYS 13 H 0.00 0.16 0.07 -0.55 8.42 8.10 1smzA2 LYS 13 HA 0.02 0.13 0.38 -0.75 4.32 4.10 1smzA2 LYS 13 HB2 0.03 0.05 0.16 -0.04 1.87 2.06 1smzA2 LYS 13 HB3 0.05 0.08 0.20 -0.04 1.79 2.08 1smzA2 LYS 13 HG2 -0.07 0.30 0.23 -0.04 1.46 1.87 1smzA2 LYS 13 HG3 -0.05 -0.32 0.06 -0.04 1.46 1.11 1smzA2 LYS 13 HD2 -0.04 -0.03 -0.18 -0.04 1.69 1.40 1smzA2 LYS 13 HD3 -0.00 0.00 -0.19 -0.04 1.68 1.45 1smzA2 LYS 13 HE2 0.03 0.02 0.03 -0.04 2.99 3.03 1smzA2 LYS 13 HE3 -0.08 0.02 0.02 -0.04 2.99 2.90 1smzA2 ILE 14 H -0.02 -0.17 -0.72 -0.55 8.25 6.79 1smzA2 ILE 14 HA -0.01 0.28 0.92 -0.75 4.18 4.61 1smzA2 ILE 14 HB -0.03 0.04 -0.08 -0.04 1.89 1.79 1smzA2 ILE 14 HG12 -0.05 -0.15 -0.14 -0.04 1.49 1.11 1smzA2 ILE 14 HG13 -0.04 -0.20 -0.17 -0.04 1.21 0.76 1smzA2 ILE 14 HG23 -0.02 0.05 -0.04 -0.04 0.93 0.88 1smzA2 ILE 14 HD13 -0.06 0.02 0.07 -0.04 0.88 0.86 1smzA2 ASN 15 H -0.02 0.05 -0.23 -0.55 8.53 7.78 1smzA2 ASN 15 HA -0.02 0.05 0.28 -0.75 4.76 4.32 1smzA2 ASN 15 HB2 -0.02 0.05 -0.12 -0.04 2.88 2.75 1smzA2 ASN 15 HB3 -0.01 0.08 -0.06 -0.04 2.79 2.76 1smzA2 ASN 15 HD21 -0.01 -0.10 0.10 -0.04 7.03 6.98 1smzA2 ASN 15 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.72 1smzA2 LEU 16 H -0.01 0.38 -0.77 -0.55 8.37 7.42 1smzA2 LEU 16 HA -0.00 0.04 0.40 -0.75 4.35 4.04 1smzA2 LEU 16 HB2 0.00 0.13 -0.01 -0.04 1.64 1.72 1smzA2 LEU 16 HB3 0.00 -0.01 -0.07 -0.04 1.64 1.52 1smzA2 LEU 16 HG 0.01 -0.03 -0.07 -0.04 1.64 1.50 1smzA2 LEU 16 HD13 0.00 -0.01 -0.00 -0.04 0.93 0.89 1smzA2 LEU 16 HD23 0.00 -0.11 -0.06 -0.04 0.89 0.68 1smzA2 LYS 17 H -0.00 0.67 -0.14 -0.55 8.42 8.39 1smzA2 LYS 17 HA -0.00 0.11 0.61 -0.75 4.32 4.29 1smzA2 LYS 17 HB2 -0.00 0.12 0.21 -0.04 1.87 2.16 1smzA2 LYS 17 HB3 -0.00 -0.02 0.01 -0.04 1.79 1.73 1smzA2 LYS 17 HG2 0.00 -0.01 0.04 -0.04 1.46 1.46 1smzA2 LYS 17 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.39 1smzA2 LYS 17 HD2 0.00 0.07 0.10 -0.04 1.69 1.82 1smzA2 LYS 17 HD3 0.00 -0.02 0.04 -0.04 1.68 1.66 1smzA2 LYS 17 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1smzA2 LYS 17 HE3 0.01 0.02 0.03 -0.04 2.99 3.00 1smzA2 ALA 18 H -0.01 0.38 -0.02 -0.55 8.40 8.20 1smzA2 ALA 18 HA -0.01 0.09 0.44 -0.75 4.34 4.10 1smzA2 ALA 18 HB3 -0.01 0.00 0.03 -0.04 1.41 1.39 1smzA2 LEU 19 H -0.01 0.46 -0.46 -0.55 8.37 7.82 1smzA2 LEU 19 HA -0.01 0.00 0.48 -0.75 4.35 4.07 1smzA2 LEU 19 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.66 1smzA2 LEU 19 HB3 -0.00 0.11 0.22 -0.04 1.64 1.93 1smzA2 LEU 19 HG -0.00 -0.08 -0.04 -0.04 1.64 1.47 1smzA2 LEU 19 HD13 -0.00 -0.01 -0.03 -0.04 0.93 0.85 1smzA2 LEU 19 HD23 -0.00 0.02 -0.30 -0.04 0.89 0.56 1smzA2 ALA 20 H -0.00 0.38 -0.33 -0.55 8.40 7.91 1smzA2 ALA 20 HA -0.00 0.03 0.37 -0.75 4.34 3.98 1smzA2 ALA 20 HB3 -0.00 0.04 0.11 -0.04 1.41 1.52 1smzA2 ALA 21 H -0.00 0.24 -0.75 -0.55 8.40 7.33 1smzA2 ALA 21 HA -0.00 0.13 0.67 -0.75 4.34 4.38 1smzA2 ALA 21 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1smzA2 LEU 22 H -0.01 0.37 0.04 -0.55 8.37 8.22 1smzA2 LEU 22 HA -0.01 0.08 0.62 -0.75 4.35 4.30 1smzA2 LEU 22 HB2 -0.01 -0.02 0.12 -0.04 1.64 1.69 1smzA2 LEU 22 HB3 -0.01 0.09 0.15 -0.04 1.64 1.83 1smzA2 LEU 22 HG -0.01 0.18 0.21 -0.04 1.64 1.98 1smzA2 LEU 22 HD13 -0.01 -0.02 -0.26 -0.04 0.93 0.60 1smzA2 LEU 22 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1smzA2 ALA 23 H -0.00 0.80 -0.02 -0.55 8.40 8.63 1smzA2 ALA 23 HA -0.00 0.08 0.57 -0.75 4.34 4.24 1smzA2 ALA 23 HB3 -0.00 0.04 0.02 -0.04 1.41 1.42 1smzA2 LYS 24 H -0.00 0.13 -0.62 -0.55 8.42 7.37 1smzA2 LYS 24 HA -0.00 0.08 0.59 -0.75 4.32 4.23 1smzA2 LYS 24 HB2 -0.00 0.09 0.26 -0.04 1.87 2.18 1smzA2 LYS 24 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.75 1smzA2 LYS 24 HG2 -0.00 0.03 0.06 -0.04 1.46 1.51 1smzA2 LYS 24 HG3 -0.00 -0.06 0.07 -0.04 1.46 1.43 1smzA2 LYS 24 HD2 -0.00 -0.02 0.11 -0.04 1.69 1.74 1smzA2 LYS 24 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1smzA2 LYS 24 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1smzA2 LYS 24 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1smzA2 LYS 25 H -0.00 0.15 -0.39 -0.55 8.42 7.63 1smzA2 LYS 25 HA -0.00 0.13 0.61 -0.75 4.32 4.31 1smzA2 LYS 25 HB2 -0.00 -0.04 0.07 -0.04 1.87 1.86 1smzA2 LYS 25 HB3 -0.00 0.19 0.17 -0.04 1.79 2.11 1smzA2 LYS 25 HG2 -0.00 0.15 0.22 -0.04 1.46 1.79 1smzA2 LYS 25 HG3 -0.00 0.03 -0.26 -0.04 1.46 1.18 1smzA2 LYS 25 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.62 1smzA2 LYS 25 HD3 -0.01 -0.03 0.05 -0.04 1.68 1.65 1smzA2 LYS 25 HE2 -0.01 0.01 0.05 -0.04 2.99 3.01 1smzA2 LYS 25 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.93 1smzA2 ILE 26 H -0.00 0.44 -0.04 -0.55 8.25 8.10 1smzA2 ILE 26 HA -0.00 0.04 0.40 -0.75 4.18 3.86 1smzA2 ILE 26 HB -0.00 -0.05 0.07 -0.04 1.89 1.88 1smzA2 ILE 26 HG12 -0.00 0.00 0.07 -0.04 1.49 1.52 1smzA2 ILE 26 HG13 -0.00 -0.13 0.14 -0.04 1.21 1.17 1smzA2 ILE 26 HG23 -0.00 -0.02 0.08 -0.04 0.93 0.94 1smzA2 ILE 26 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.70 1smzA2 LEU 27 H -0.00 0.02 -0.97 -0.55 8.37 6.88 1smzA2 LEU 27 HA -0.00 0.16 0.65 -0.75 4.35 4.41 1smzA2 LEU 27 HB2 -0.00 0.07 0.00 -0.04 1.64 1.67 1smzA2 LEU 27 HB3 -0.00 0.02 0.09 -0.04 1.64 1.72 1smzA2 LEU 27 HG -0.00 -0.00 0.03 -0.04 1.64 1.62 1smzA2 LEU 27 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.85 1smzA2 LEU 27 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85