============================================================================= 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 -7.407 0.156 -17.888 -99.200 -91.000 TRP6 2 1.020 -8.479 -1.667 -18.907 -99.200 -91.000 TYR 9 0.840 -6.044 15.494 -13.251 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1smzA14 GLY 1 HA2 -0.03 -0.13 0.16 -0.51 4.01 3.49 1smzA14 GLY 1 HA3 -0.10 -0.01 0.12 -0.51 4.01 3.51 1smzA14 TRP 2 H 0.01 0.02 0.05 -0.55 7.97 7.50 1smzA14 TRP 2 HA 0.01 -0.07 0.42 -0.75 4.62 4.22 1smzA14 TRP 2 HB2 0.00 0.21 -0.29 -0.04 3.23 3.11 1smzA14 TRP 2 HB3 0.00 -0.01 0.15 -0.04 3.23 3.33 1smzA14 TRP 2 HD1 0.00 -0.05 0.06 -0.04 7.22 7.20 1smzA14 TRP 2 HE1 0.00 0.00 0.00 -0.04 10.20 10.16 1smzA14 TRP 2 HE3 0.00 0.06 -0.05 -0.04 7.59 7.56 1smzA14 TRP 2 HZ2 0.00 -0.00 -0.01 -0.04 7.44 7.39 1smzA14 TRP 2 HZ3 0.00 0.01 -0.02 -0.04 7.13 7.08 1smzA14 TRP 2 HH2 0.00 0.00 -0.01 -0.04 7.19 7.14 1smzA14 THR 3 H 0.19 0.14 0.21 -0.55 8.28 8.27 1smzA14 THR 3 HA 0.09 0.25 0.56 -0.75 4.39 4.53 1smzA14 THR 3 HB 0.08 0.32 -0.06 -0.04 4.32 4.62 1smzA14 THR 3 HG23 0.07 -0.05 -0.21 -0.04 1.22 0.98 1smzA14 LEU 4 H 0.05 0.28 0.16 -0.55 8.37 8.31 1smzA14 LEU 4 HA 0.05 0.14 0.49 -0.75 4.35 4.28 1smzA14 LEU 4 HB2 0.03 0.03 0.14 -0.04 1.64 1.80 1smzA14 LEU 4 HB3 0.03 0.06 -0.02 -0.04 1.64 1.66 1smzA14 LEU 4 HG 0.02 0.06 0.01 -0.04 1.64 1.69 1smzA14 LEU 4 HD13 0.02 0.00 0.01 -0.04 0.93 0.93 1smzA14 LEU 4 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 1smzA14 ASN 5 H 0.05 0.09 -0.16 -0.55 8.53 7.96 1smzA14 ASN 5 HA 0.05 0.15 0.44 -0.75 4.76 4.66 1smzA14 ASN 5 HB2 0.04 -0.02 0.05 -0.04 2.88 2.92 1smzA14 ASN 5 HB3 0.04 0.07 -0.10 -0.04 2.79 2.76 1smzA14 ASN 5 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 1smzA14 ASN 5 HD22 0.01 0.04 0.00 -0.04 7.74 7.76 1smzA14 SER 6 H 0.07 0.11 -0.52 -0.55 8.46 7.58 1smzA14 SER 6 HA 0.08 0.16 0.48 -0.75 4.49 4.46 1smzA14 SER 6 HB2 0.11 0.07 0.23 -0.04 3.95 4.31 1smzA14 SER 6 HB3 0.09 0.07 0.02 -0.04 3.93 4.07 1smzA14 ALA 7 H 0.07 0.34 -0.01 -0.55 8.40 8.26 1smzA14 ALA 7 HA 0.03 0.12 0.60 -0.75 4.34 4.33 1smzA14 ALA 7 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 1smzA14 GLY 8 H 0.07 0.02 -1.09 -0.55 8.43 6.88 1smzA14 GLY 8 HA2 0.04 0.11 0.60 -0.51 4.01 4.25 1smzA14 GLY 8 HA3 0.06 0.12 0.33 -0.51 4.01 4.01 1smzA14 TYR 9 H 0.18 0.33 -0.03 -0.55 8.29 8.22 1smzA14 TYR 9 HA 0.01 0.11 0.62 -0.75 4.56 4.54 1smzA14 TYR 9 HB2 0.01 0.02 0.09 -0.04 3.06 3.14 1smzA14 TYR 9 HB3 0.01 0.13 0.17 -0.04 2.98 3.25 1smzA14 TYR 9 HD2 0.01 0.00 0.05 -0.04 7.15 7.17 1smzA14 TYR 9 HE2 0.00 0.06 0.03 -0.04 6.85 6.91 1smzA14 LEU 10 H -0.05 0.20 -0.18 -0.55 8.37 7.79 1smzA14 LEU 10 HA -0.49 0.10 0.45 -0.75 4.35 3.65 1smzA14 LEU 10 HB2 -0.06 0.03 0.11 -0.04 1.64 1.68 1smzA14 LEU 10 HB3 -0.10 0.04 0.02 -0.04 1.64 1.55 1smzA14 LEU 10 HG -0.05 -0.00 0.02 -0.04 1.64 1.57 1smzA14 LEU 10 HD13 -0.28 0.00 -0.01 -0.04 0.93 0.61 1smzA14 LEU 10 HD23 0.05 -0.01 0.06 -0.04 0.89 0.94 1smzA14 LEU 11 H -0.05 0.09 -0.89 -0.55 8.37 6.96 1smzA14 LEU 11 HA -0.03 0.08 0.29 -0.75 4.35 3.93 1smzA14 LEU 11 HB2 -0.00 0.31 0.03 -0.04 1.64 1.94 1smzA14 LEU 11 HB3 -0.01 -0.12 -0.00 -0.04 1.64 1.47 1smzA14 LEU 11 HG 0.01 0.25 0.16 -0.04 1.64 2.02 1smzA14 LEU 11 HD13 0.01 -0.03 0.03 -0.04 0.93 0.90 1smzA14 LEU 11 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1smzA14 GLY 12 H -0.04 0.03 -0.15 -0.55 8.43 7.72 1smzA14 GLY 12 HA2 -0.04 0.33 0.88 -0.51 4.01 4.67 1smzA14 GLY 12 HA3 -0.02 -0.11 0.27 -0.51 4.01 3.63 1smzA14 LYS 13 H -0.13 0.21 -0.17 -0.55 8.42 7.77 1smzA14 LYS 13 HA -0.38 0.29 0.46 -0.75 4.32 3.94 1smzA14 LYS 13 HB2 -0.10 0.19 -0.26 -0.04 1.87 1.66 1smzA14 LYS 13 HB3 -0.07 -0.02 0.06 -0.04 1.79 1.73 1smzA14 LYS 13 HG2 -0.30 -0.03 0.01 -0.04 1.46 1.10 1smzA14 LYS 13 HG3 -0.49 0.02 0.03 -0.04 1.46 0.98 1smzA14 LYS 13 HD2 -0.16 0.08 -0.04 -0.04 1.69 1.53 1smzA14 LYS 13 HD3 -0.10 0.02 -0.13 -0.04 1.68 1.43 1smzA14 LYS 13 HE2 -0.09 -0.03 -0.01 -0.04 2.99 2.82 1smzA14 LYS 13 HE3 -0.06 0.00 -0.01 -0.04 2.99 2.87 1smzA14 ILE 14 H -0.01 0.86 -0.14 -0.55 8.25 8.40 1smzA14 ILE 14 HA 0.05 0.24 0.95 -0.75 4.18 4.67 1smzA14 ILE 14 HB 0.02 -0.00 0.01 -0.04 1.89 1.87 1smzA14 ILE 14 HG12 -0.00 0.03 0.15 -0.04 1.49 1.63 1smzA14 ILE 14 HG13 -0.00 -0.00 0.25 -0.04 1.21 1.41 1smzA14 ILE 14 HG23 0.03 0.02 0.02 -0.04 0.93 0.96 1smzA14 ILE 14 HD13 0.00 0.01 0.05 -0.04 0.88 0.90 1smzA14 ASN 15 H 0.00 0.31 0.05 -0.55 8.53 8.34 1smzA14 ASN 15 HA 0.01 0.09 0.33 -0.75 4.76 4.45 1smzA14 ASN 15 HB2 -0.00 0.09 0.16 -0.04 2.88 3.08 1smzA14 ASN 15 HB3 0.00 0.00 -0.05 -0.04 2.79 2.70 1smzA14 ASN 15 HD21 0.01 -0.03 0.06 -0.04 7.03 7.02 1smzA14 ASN 15 HD22 0.00 0.05 0.02 -0.04 7.74 7.78 1smzA14 LEU 16 H 0.03 -0.01 -0.96 -0.55 8.37 6.88 1smzA14 LEU 16 HA 0.03 0.14 0.47 -0.75 4.35 4.24 1smzA14 LEU 16 HB2 0.05 -0.22 -0.05 -0.04 1.64 1.37 1smzA14 LEU 16 HB3 0.13 0.13 -0.10 -0.04 1.64 1.76 1smzA14 LEU 16 HG 0.09 0.17 0.16 -0.04 1.64 2.02 1smzA14 LEU 16 HD13 0.06 -0.01 -0.01 -0.04 0.93 0.93 1smzA14 LEU 16 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 1smzA14 LYS 17 H 0.05 0.49 -0.20 -0.55 8.42 8.21 1smzA14 LYS 17 HA 0.04 0.10 0.54 -0.75 4.32 4.25 1smzA14 LYS 17 HB2 0.05 0.13 0.27 -0.04 1.87 2.27 1smzA14 LYS 17 HB3 0.03 -0.01 0.02 -0.04 1.79 1.79 1smzA14 LYS 17 HG2 0.03 -0.01 0.07 -0.04 1.46 1.50 1smzA14 LYS 17 HG3 0.08 0.02 0.05 -0.04 1.46 1.57 1smzA14 LYS 17 HD2 0.06 0.02 0.06 -0.04 1.69 1.79 1smzA14 LYS 17 HD3 0.05 -0.01 0.09 -0.04 1.68 1.78 1smzA14 LYS 17 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 1smzA14 LYS 17 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1smzA14 ALA 18 H 0.02 0.39 -0.05 -0.55 8.40 8.22 1smzA14 ALA 18 HA 0.01 0.11 0.46 -0.75 4.34 4.16 1smzA14 ALA 18 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 1smzA14 LEU 19 H 0.02 0.25 -0.59 -0.55 8.37 7.50 1smzA14 LEU 19 HA 0.01 0.03 0.45 -0.75 4.35 4.09 1smzA14 LEU 19 HB2 0.01 0.03 0.12 -0.04 1.64 1.77 1smzA14 LEU 19 HB3 0.02 0.07 0.21 -0.04 1.64 1.91 1smzA14 LEU 19 HG 0.01 -0.07 -0.03 -0.04 1.64 1.51 1smzA14 LEU 19 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 1smzA14 LEU 19 HD23 0.02 0.02 -0.29 -0.04 0.89 0.60 1smzA14 ALA 20 H 0.02 0.39 -0.35 -0.55 8.40 7.92 1smzA14 ALA 20 HA 0.01 0.04 0.37 -0.75 4.34 4.01 1smzA14 ALA 20 HB3 0.01 0.04 0.09 -0.04 1.41 1.52 1smzA14 ALA 21 H 0.01 0.25 -0.71 -0.55 8.40 7.41 1smzA14 ALA 21 HA 0.01 0.13 0.67 -0.75 4.34 4.39 1smzA14 ALA 21 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1smzA14 LEU 22 H 0.01 0.36 0.03 -0.55 8.37 8.22 1smzA14 LEU 22 HA 0.01 0.09 0.63 -0.75 4.35 4.32 1smzA14 LEU 22 HB2 0.01 -0.02 0.12 -0.04 1.64 1.70 1smzA14 LEU 22 HB3 0.01 0.07 0.13 -0.04 1.64 1.80 1smzA14 LEU 22 HG 0.01 0.17 0.20 -0.04 1.64 1.98 1smzA14 LEU 22 HD13 0.01 -0.01 -0.28 -0.04 0.93 0.61 1smzA14 LEU 22 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.83 1smzA14 ALA 23 H 0.01 0.79 -0.02 -0.55 8.40 8.63 1smzA14 ALA 23 HA 0.01 0.08 0.58 -0.75 4.34 4.25 1smzA14 ALA 23 HB3 0.01 0.03 0.03 -0.04 1.41 1.43 1smzA14 LYS 24 H 0.01 0.11 -0.63 -0.55 8.42 7.35 1smzA14 LYS 24 HA 0.00 0.11 0.60 -0.75 4.32 4.28 1smzA14 LYS 24 HB2 0.01 0.08 0.26 -0.04 1.87 2.18 1smzA14 LYS 24 HB3 0.00 -0.05 0.05 -0.04 1.79 1.75 1smzA14 LYS 24 HG2 0.00 -0.07 0.06 -0.04 1.46 1.41 1smzA14 LYS 24 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 1smzA14 LYS 24 HD2 0.00 -0.07 0.02 -0.04 1.69 1.60 1smzA14 LYS 24 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 1smzA14 LYS 24 HE2 0.00 -0.02 0.01 -0.04 2.99 2.95 1smzA14 LYS 24 HE3 0.00 -0.01 0.02 -0.04 2.99 2.97 1smzA14 LYS 25 H 0.00 0.16 -0.38 -0.55 8.42 7.65 1smzA14 LYS 25 HA 0.00 0.13 0.60 -0.75 4.32 4.30 1smzA14 LYS 25 HB2 0.00 -0.04 0.07 -0.04 1.87 1.87 1smzA14 LYS 25 HB3 0.00 0.20 0.18 -0.04 1.79 2.13 1smzA14 LYS 25 HG2 0.00 0.17 0.20 -0.04 1.46 1.80 1smzA14 LYS 25 HG3 0.00 0.02 -0.29 -0.04 1.46 1.15 1smzA14 LYS 25 HD2 0.00 -0.03 0.00 -0.04 1.69 1.63 1smzA14 LYS 25 HD3 0.00 -0.03 0.05 -0.04 1.68 1.66 1smzA14 LYS 25 HE2 0.00 0.04 0.01 -0.04 2.99 2.99 1smzA14 LYS 25 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1smzA14 ILE 26 H 0.00 0.41 -0.09 -0.55 8.25 8.03 1smzA14 ILE 26 HA 0.00 0.04 0.38 -0.75 4.18 3.85 1smzA14 ILE 26 HB 0.00 -0.04 0.08 -0.04 1.89 1.89 1smzA14 ILE 26 HG12 0.00 -0.05 0.07 -0.04 1.49 1.47 1smzA14 ILE 26 HG13 0.00 -0.09 0.07 -0.04 1.21 1.15 1smzA14 ILE 26 HG23 0.00 -0.03 0.09 -0.04 0.93 0.95 1smzA14 ILE 26 HD13 0.00 0.01 -0.19 -0.04 0.88 0.66 1smzA14 LEU 27 H 0.00 0.05 -1.05 -0.55 8.37 6.82 1smzA14 LEU 27 HA 0.00 0.10 0.40 -0.75 4.35 4.09 1smzA14 LEU 27 HB2 0.00 0.14 0.04 -0.04 1.64 1.78 1smzA14 LEU 27 HB3 0.00 0.08 0.05 -0.04 1.64 1.73 1smzA14 LEU 27 HG 0.00 -0.02 0.03 -0.04 1.64 1.61 1smzA14 LEU 27 HD13 0.00 -0.02 0.00 -0.04 0.93 0.87 1smzA14 LEU 27 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85