============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 8 1.000 91.093 -3.422 -0.106 -99.200 -91.000 PHE 16 1.000 94.028 2.779 -6.114 -99.200 -91.000 TRP 17 1.040 90.997 7.567 -5.192 -99.200 -91.000 TRP6 17 1.020 90.535 9.704 -6.074 -99.200 -91.000 HIS 21 0.900 94.801 12.359 -3.615 -99.200 -91.000 PHE 33 1.000 103.457 1.895 1.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ss1A3 GLY -1 HA2 0.02 -0.05 0.24 -0.51 4.01 3.72 1ss1A3 GLY -1 HA3 0.01 -0.04 0.19 -0.51 4.01 3.65 1ss1A3 SER 0 H 0.01 0.19 0.16 -0.55 8.46 8.28 1ss1A3 SER 0 HA 0.01 0.19 0.94 -0.75 4.49 4.87 1ss1A3 SER 0 HB2 0.01 0.00 0.10 -0.04 3.95 4.02 1ss1A3 SER 0 HB3 0.01 -0.01 0.08 -0.04 3.93 3.96 1ss1A3 THR 1 H 0.01 0.20 0.10 -0.55 8.28 8.04 1ss1A3 THR 1 HA 0.01 -0.00 0.40 -0.75 4.39 4.04 1ss1A3 THR 1 HB 0.01 0.03 0.53 -0.04 4.32 4.85 1ss1A3 THR 1 HG23 0.01 -0.03 -0.01 -0.04 1.22 1.15 1ss1A3 ALA 2 H 0.02 0.24 -0.21 -0.55 8.40 7.90 1ss1A3 ALA 2 HA 0.01 0.09 0.43 -0.75 4.34 4.11 1ss1A3 ALA 2 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1ss1A3 ASP 3 H 0.00 0.13 0.07 -0.55 8.40 8.05 1ss1A3 ASP 3 HA 0.02 0.24 0.80 -0.75 4.63 4.93 1ss1A3 ASP 3 HB2 0.00 -0.01 0.07 -0.04 2.71 2.74 1ss1A3 ASP 3 HB3 0.00 0.02 0.18 -0.04 2.70 2.86 1ss1A3 ASN 4 H 0.04 0.18 -0.51 -0.55 8.53 7.69 1ss1A3 ASN 4 HA 0.05 -0.02 0.31 -0.75 4.76 4.35 1ss1A3 ASN 4 HB2 0.27 -0.08 0.16 -0.04 2.88 3.19 1ss1A3 ASN 4 HB3 0.19 0.07 0.11 -0.04 2.79 3.12 1ss1A3 ASN 4 HD21 0.07 -0.10 -0.06 -0.04 7.03 6.89 1ss1A3 ASN 4 HD22 0.05 0.36 -0.04 -0.04 7.74 8.06 1ss1A3 LYS 5 H 0.14 0.17 0.04 -0.55 8.42 8.22 1ss1A3 LYS 5 HA 0.10 0.00 0.29 -0.75 4.32 3.96 1ss1A3 LYS 5 HB2 0.05 -0.04 -0.16 -0.04 1.87 1.68 1ss1A3 LYS 5 HB3 0.05 0.36 -0.11 -0.04 1.79 2.05 1ss1A3 LYS 5 HG2 0.04 0.02 0.02 -0.04 1.46 1.50 1ss1A3 LYS 5 HG3 0.06 -0.08 0.15 -0.04 1.46 1.55 1ss1A3 LYS 5 HD2 0.03 -0.02 0.02 -0.04 1.69 1.67 1ss1A3 LYS 5 HD3 0.03 0.03 -0.03 -0.04 1.68 1.67 1ss1A3 LYS 5 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1ss1A3 LYS 5 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 1ss1A3 PHE 6 H 0.37 -0.11 -1.10 -0.55 8.34 6.95 1ss1A3 PHE 6 HA 0.01 0.01 0.29 -0.75 4.62 4.18 1ss1A3 PHE 6 HB2 0.02 0.06 -0.14 -0.04 3.15 3.05 1ss1A3 PHE 6 HB3 0.03 -0.16 0.17 -0.04 3.06 3.06 1ss1A3 PHE 6 HD2 0.03 -0.11 -0.39 -0.04 7.28 6.77 1ss1A3 PHE 6 HE2 0.02 0.04 -0.12 -0.04 7.38 7.27 1ss1A3 PHE 6 HZ 0.00 0.51 -0.18 -0.04 7.32 7.61 1ss1A3 ASN 7 H 0.26 0.08 0.23 -0.55 8.53 8.56 1ss1A3 ASN 7 HA 0.08 0.10 0.38 -0.75 4.76 4.57 1ss1A3 ASN 7 HB2 0.03 0.08 0.58 -0.04 2.88 3.53 1ss1A3 ASN 7 HB3 0.03 -0.16 0.32 -0.04 2.79 2.94 1ss1A3 ASN 7 HD21 0.05 -0.16 0.08 -0.04 7.03 6.96 1ss1A3 ASN 7 HD22 0.05 -0.00 0.04 -0.04 7.74 7.78 1ss1A3 LYS 8 H 0.02 0.24 0.18 -0.55 8.42 8.32 1ss1A3 LYS 8 HA 0.01 0.07 0.37 -0.75 4.32 4.02 1ss1A3 LYS 8 HB2 -0.01 0.06 0.05 -0.04 1.87 1.93 1ss1A3 LYS 8 HB3 -0.01 0.03 0.15 -0.04 1.79 1.92 1ss1A3 LYS 8 HG2 -0.00 0.05 0.09 -0.04 1.46 1.56 1ss1A3 LYS 8 HG3 0.00 -0.22 0.11 -0.04 1.46 1.31 1ss1A3 LYS 8 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.59 1ss1A3 LYS 8 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.66 1ss1A3 LYS 8 HE2 -0.01 -0.09 -0.11 -0.04 2.99 2.74 1ss1A3 LYS 8 HE3 -0.01 0.03 -0.12 -0.04 2.99 2.86 1ss1A3 GLU 9 H 0.01 0.11 -0.29 -0.55 8.60 7.88 1ss1A3 GLU 9 HA -0.00 0.16 0.52 -0.75 4.29 4.22 1ss1A3 GLU 9 HB2 -0.02 -0.00 0.07 -0.04 2.09 2.10 1ss1A3 GLU 9 HB3 -0.05 0.04 -0.03 -0.04 1.99 1.90 1ss1A3 GLU 9 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.28 1ss1A3 GLU 9 HG3 -0.02 0.00 -0.00 -0.04 2.34 2.28 1ss1A3 GLN 10 H -0.03 0.13 -0.24 -0.55 8.47 7.78 1ss1A3 GLN 10 HA -0.12 0.17 0.59 -0.75 4.36 4.25 1ss1A3 GLN 10 HB2 -0.43 -0.17 0.07 -0.04 2.15 1.58 1ss1A3 GLN 10 HB3 -1.34 0.06 0.07 -0.04 2.02 0.76 1ss1A3 GLN 10 HG2 -0.20 -0.01 0.01 -0.04 2.40 2.16 1ss1A3 GLN 10 HG3 -0.50 0.06 0.06 -0.04 2.39 1.97 1ss1A3 GLN 10 HE21 -0.13 0.01 -0.11 -0.04 6.97 6.70 1ss1A3 GLN 10 HE22 -0.12 -0.14 -0.34 -0.04 7.69 7.05 1ss1A3 GLN 11 H 0.21 0.33 -0.02 -0.55 8.47 8.46 1ss1A3 GLN 11 HA 0.43 0.05 0.39 -0.75 4.36 4.48 1ss1A3 GLN 11 HB2 0.21 -0.27 0.24 -0.04 2.15 2.29 1ss1A3 GLN 11 HB3 0.13 0.05 -0.06 -0.04 2.02 2.10 1ss1A3 GLN 11 HG2 0.13 0.02 -0.06 -0.04 2.40 2.46 1ss1A3 GLN 11 HG3 0.23 -0.01 0.07 -0.04 2.39 2.64 1ss1A3 GLN 11 HE21 0.09 0.02 -0.02 -0.04 6.97 7.02 1ss1A3 GLN 11 HE22 0.04 0.03 -0.01 -0.04 7.69 7.71 1ss1A3 ASN 12 H 0.11 0.28 -0.47 -0.55 8.53 7.90 1ss1A3 ASN 12 HA 0.08 -0.02 0.34 -0.75 4.76 4.41 1ss1A3 ASN 12 HB2 0.03 0.21 0.18 -0.04 2.88 3.26 1ss1A3 ASN 12 HB3 0.06 0.12 0.01 -0.04 2.79 2.93 1ss1A3 ASN 12 HD21 -0.05 -0.02 0.06 -0.04 7.03 6.97 1ss1A3 ASN 12 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.71 1ss1A3 ALA 13 H 0.16 0.32 -0.61 -0.55 8.40 7.72 1ss1A3 ALA 13 HA 0.12 0.01 0.32 -0.75 4.34 4.03 1ss1A3 ALA 13 HB3 0.13 0.09 0.09 -0.04 1.41 1.68 1ss1A3 PHE 14 H 0.40 0.41 -0.29 -0.55 8.34 8.31 1ss1A3 PHE 14 HA 0.13 0.05 0.34 -0.75 4.62 4.39 1ss1A3 PHE 14 HB2 0.15 -0.01 0.13 -0.04 3.15 3.38 1ss1A3 PHE 14 HB3 0.28 0.06 0.17 -0.04 3.06 3.53 1ss1A3 PHE 14 HD2 0.13 -0.00 0.04 -0.04 7.28 7.39 1ss1A3 PHE 14 HE2 0.01 0.00 -0.02 -0.04 7.38 7.32 1ss1A3 PHE 14 HZ -0.05 -0.00 -0.03 -0.04 7.32 7.19 1ss1A3 TRP 15 H 0.46 0.27 -0.09 -0.55 7.97 8.06 1ss1A3 TRP 15 HA -0.35 0.07 0.43 -0.75 4.62 4.01 1ss1A3 TRP 15 HB2 0.01 0.08 0.18 -0.04 3.23 3.46 1ss1A3 TRP 15 HB3 0.06 0.02 -0.02 -0.04 3.23 3.25 1ss1A3 TRP 15 HD1 -0.22 -0.02 -0.01 -0.04 7.22 6.94 1ss1A3 TRP 15 HE1 -0.11 -0.00 -0.03 -0.04 10.20 10.02 1ss1A3 TRP 15 HE3 0.19 0.01 -0.04 -0.04 7.59 7.71 1ss1A3 TRP 15 HZ2 -0.05 -0.01 -0.02 -0.04 7.44 7.32 1ss1A3 TRP 15 HZ3 0.11 0.01 -0.02 -0.04 7.13 7.18 1ss1A3 TRP 15 HH2 -0.02 0.00 -0.02 -0.04 7.19 7.12 1ss1A3 GLU 16 H 0.28 0.57 -0.00 -0.55 8.60 8.90 1ss1A3 GLU 16 HA 0.22 -0.01 0.35 -0.75 4.29 4.10 1ss1A3 GLU 16 HB2 0.11 0.08 0.04 -0.04 2.09 2.27 1ss1A3 GLU 16 HB3 0.08 -0.02 0.07 -0.04 1.99 2.08 1ss1A3 GLU 16 HG2 0.18 -0.01 0.11 -0.04 2.34 2.58 1ss1A3 GLU 16 HG3 0.09 -0.02 -0.10 -0.04 2.34 2.27 1ss1A3 ILE 17 H 0.16 0.20 -0.88 -0.55 8.25 7.19 1ss1A3 ILE 17 HA 0.08 0.01 0.51 -0.75 4.18 4.03 1ss1A3 ILE 17 HB 0.23 0.14 0.20 -0.04 1.89 2.43 1ss1A3 ILE 17 HG12 -0.04 -0.09 -0.07 -0.04 1.49 1.24 1ss1A3 ILE 17 HG13 0.07 0.01 -0.02 -0.04 1.21 1.23 1ss1A3 ILE 17 HG23 0.25 -0.06 -0.13 -0.04 0.93 0.95 1ss1A3 ILE 17 HD13 0.12 -0.07 -0.26 -0.04 0.88 0.63 1ss1A3 LEU 18 H 0.01 0.53 0.06 -0.55 8.37 8.43 1ss1A3 LEU 18 HA -0.03 -0.01 0.44 -0.75 4.35 3.99 1ss1A3 LEU 18 HB2 -0.46 0.16 0.22 -0.04 1.64 1.52 1ss1A3 LEU 18 HB3 -0.54 -0.04 -0.02 -0.04 1.64 0.99 1ss1A3 LEU 18 HG -0.21 -0.03 0.04 -0.04 1.64 1.40 1ss1A3 LEU 18 HD13 0.17 0.00 -0.04 -0.04 0.93 1.02 1ss1A3 LEU 18 HD23 -0.68 -0.03 -0.04 -0.04 0.89 0.10 1ss1A3 HIS 19 H 0.04 0.61 -0.21 -0.55 8.41 8.30 1ss1A3 HIS 19 HA -0.07 0.03 0.50 -0.75 4.63 4.33 1ss1A3 HIS 19 HB2 0.04 0.04 0.06 -0.04 3.26 3.37 1ss1A3 HIS 19 HB3 0.03 -0.01 -0.04 -0.04 3.20 3.13 1ss1A3 HIS 19 HD2 -0.02 0.01 -0.00 -0.04 6.97 6.91 1ss1A3 HIS 19 HE1 0.54 -0.04 -0.05 -0.04 7.75 8.16 1ss1A3 LEU 20 H 0.13 0.37 -0.06 -0.55 8.37 8.26 1ss1A3 LEU 20 HA 0.06 0.00 0.26 -0.75 4.35 3.92 1ss1A3 LEU 20 HB2 0.08 0.12 -0.14 -0.04 1.64 1.65 1ss1A3 LEU 20 HB3 0.07 -0.14 0.06 -0.04 1.64 1.59 1ss1A3 LEU 20 HG 0.07 0.17 0.22 -0.04 1.64 2.06 1ss1A3 LEU 20 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.83 1ss1A3 LEU 20 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 1ss1A3 PRO 21 HA 0.04 0.05 0.45 -0.51 4.44 4.47 1ss1A3 PRO 21 HB2 0.02 0.00 0.17 -0.04 2.28 2.43 1ss1A3 PRO 21 HB3 0.03 -0.00 0.08 -0.04 2.02 2.08 1ss1A3 PRO 21 HG2 -0.00 -0.02 0.01 -0.04 2.03 1.98 1ss1A3 PRO 21 HG3 0.06 0.04 -0.04 -0.04 2.03 2.05 1ss1A3 PRO 21 HD2 0.03 0.06 0.00 -0.04 3.68 3.74 1ss1A3 PRO 21 HD3 0.10 -0.06 -0.55 -0.04 3.65 3.10 1ss1A3 ASN 22 H 0.03 0.17 0.44 -0.55 8.53 8.62 1ss1A3 ASN 22 HA 0.02 -0.06 0.30 -0.75 4.76 4.27 1ss1A3 ASN 22 HB2 0.02 0.28 0.41 -0.04 2.88 3.55 1ss1A3 ASN 22 HB3 0.02 -0.00 0.18 -0.04 2.79 2.95 1ss1A3 ASN 22 HD21 0.01 -0.02 0.08 -0.04 7.03 7.06 1ss1A3 ASN 22 HD22 0.01 0.18 -0.02 -0.04 7.74 7.87 1ss1A3 LEU 23 H 0.04 0.40 0.29 -0.55 8.37 8.56 1ss1A3 LEU 23 HA 0.05 0.24 0.95 -0.75 4.35 4.83 1ss1A3 LEU 23 HB2 0.07 -0.00 -0.07 -0.04 1.64 1.59 1ss1A3 LEU 23 HB3 0.08 0.13 0.02 -0.04 1.64 1.83 1ss1A3 LEU 23 HG 0.10 -0.16 0.01 -0.04 1.64 1.56 1ss1A3 LEU 23 HD13 0.18 -0.03 -0.01 -0.04 0.93 1.03 1ss1A3 LEU 23 HD23 0.15 -0.03 -0.38 -0.04 0.89 0.58 1ss1A3 ASN 24 H 0.04 0.21 0.09 -0.55 8.53 8.32 1ss1A3 ASN 24 HA 0.01 0.08 0.46 -0.75 4.76 4.56 1ss1A3 ASN 24 HB2 0.02 0.15 0.18 -0.04 2.88 3.19 1ss1A3 ASN 24 HB3 0.01 -0.09 0.22 -0.04 2.79 2.89 1ss1A3 ASN 24 HD21 -0.02 0.02 0.02 -0.04 7.03 7.01 1ss1A3 ASN 24 HD22 -0.02 0.05 0.02 -0.04 7.74 7.76 1ss1A3 GLU 25 H 0.01 0.26 0.35 -0.55 8.60 8.67 1ss1A3 GLU 25 HA 0.03 0.19 0.38 -0.75 4.29 4.14 1ss1A3 GLU 25 HB2 -0.01 0.05 0.13 -0.04 2.09 2.22 1ss1A3 GLU 25 HB3 0.00 0.16 0.21 -0.04 1.99 2.32 1ss1A3 GLU 25 HG2 -0.01 -0.19 0.06 -0.04 2.34 2.17 1ss1A3 GLU 25 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.27 1ss1A3 GLU 26 H -0.01 0.08 -0.49 -0.55 8.60 7.63 1ss1A3 GLU 26 HA -0.03 0.11 0.43 -0.75 4.29 4.04 1ss1A3 GLU 26 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 1ss1A3 GLU 26 HB3 -0.03 0.05 0.02 -0.04 1.99 1.98 1ss1A3 GLU 26 HG2 -0.03 0.00 0.08 -0.04 2.34 2.36 1ss1A3 GLU 26 HG3 -0.03 0.03 0.02 -0.04 2.34 2.33 1ss1A3 GLN 27 H -0.02 0.54 -0.34 -0.55 8.47 8.10 1ss1A3 GLN 27 HA -0.27 0.03 0.52 -0.75 4.36 3.89 1ss1A3 GLN 27 HB2 -0.00 0.07 0.19 -0.04 2.15 2.36 1ss1A3 GLN 27 HB3 0.06 0.05 -0.07 -0.04 2.02 2.02 1ss1A3 GLN 27 HG2 -0.00 0.03 0.01 -0.04 2.40 2.40 1ss1A3 GLN 27 HG3 -0.31 -0.01 0.02 -0.04 2.39 2.05 1ss1A3 GLN 27 HE21 -0.27 -0.01 -0.00 -0.04 6.97 6.65 1ss1A3 GLN 27 HE22 -0.11 0.00 -0.06 -0.04 7.69 7.48 1ss1A3 ARG 28 H 0.04 0.23 -0.23 -0.55 8.46 7.95 1ss1A3 ARG 28 HA 0.32 0.07 0.31 -0.75 4.34 4.28 1ss1A3 ARG 28 HB2 0.05 0.04 0.23 -0.04 1.90 2.18 1ss1A3 ARG 28 HB3 0.08 -0.02 -0.03 -0.04 1.80 1.79 1ss1A3 ARG 28 HG2 0.15 0.04 -0.01 -0.04 1.67 1.81 1ss1A3 ARG 28 HG3 0.08 -0.11 -0.21 -0.04 1.67 1.40 1ss1A3 ARG 28 HD2 0.03 -0.13 0.08 -0.04 3.22 3.15 1ss1A3 ARG 28 HD3 0.06 -0.06 -0.54 -0.04 3.22 2.64 1ss1A3 ASN 29 H -0.00 0.29 -0.49 -0.55 8.53 7.79 1ss1A3 ASN 29 HA 0.05 0.09 0.55 -0.75 4.76 4.70 1ss1A3 ASN 29 HB2 -0.00 0.10 0.12 -0.04 2.88 3.06 1ss1A3 ASN 29 HB3 -0.03 0.05 0.10 -0.04 2.79 2.87 1ss1A3 ASN 29 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 1ss1A3 ASN 29 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 1ss1A3 GLY 30 H -0.11 0.50 -0.02 -0.55 8.43 8.25 1ss1A3 GLY 30 HA2 -0.07 -0.01 0.38 -0.51 4.01 3.80 1ss1A3 GLY 30 HA3 -0.21 0.10 0.34 -0.51 4.01 3.73 1ss1A3 PHE 31 H -0.11 0.47 -0.57 -0.55 8.34 7.58 1ss1A3 PHE 31 HA 0.04 -0.01 0.40 -0.75 4.62 4.29 1ss1A3 PHE 31 HB2 0.06 0.21 0.01 -0.04 3.15 3.38 1ss1A3 PHE 31 HB3 0.07 -0.07 -0.07 -0.04 3.06 2.96 1ss1A3 PHE 31 HD2 0.04 -0.03 -0.12 -0.04 7.28 7.13 1ss1A3 PHE 31 HE2 0.02 -0.02 -0.08 -0.04 7.38 7.26 1ss1A3 PHE 31 HZ 0.02 0.02 -0.19 -0.04 7.32 7.12 1ss1A3 ILE 32 H 0.13 0.39 -0.35 -0.55 8.25 7.87 1ss1A3 ILE 32 HA 0.08 0.03 0.45 -0.75 4.18 3.98 1ss1A3 ILE 32 HB 0.00 0.00 0.07 -0.04 1.89 1.92 1ss1A3 ILE 32 HG12 0.25 0.01 0.09 -0.04 1.49 1.79 1ss1A3 ILE 32 HG13 0.12 0.09 0.47 -0.04 1.21 1.84 1ss1A3 ILE 32 HG23 -0.21 -0.03 0.01 -0.04 0.93 0.66 1ss1A3 ILE 32 HD13 0.19 -0.04 -0.01 -0.04 0.88 0.98 1ss1A3 GLN 33 H 0.02 0.51 -0.08 -0.55 8.47 8.37 1ss1A3 GLN 33 HA -0.03 0.04 0.43 -0.75 4.36 4.04 1ss1A3 GLN 33 HB2 -0.01 0.07 0.12 -0.04 2.15 2.28 1ss1A3 GLN 33 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.97 1ss1A3 GLN 33 HG2 -0.02 -0.02 0.00 -0.04 2.40 2.32 1ss1A3 GLN 33 HG3 -0.01 0.14 0.03 -0.04 2.39 2.51 1ss1A3 GLN 33 HE21 -0.02 0.02 -0.28 -0.04 6.97 6.64 1ss1A3 GLN 33 HE22 -0.03 -0.02 -0.07 -0.04 7.69 7.54 1ss1A3 SER 34 H 0.04 0.52 -0.11 -0.55 8.46 8.37 1ss1A3 SER 34 HA 0.04 0.03 0.36 -0.75 4.49 4.17 1ss1A3 SER 34 HB2 0.05 0.05 0.10 -0.04 3.95 4.11 1ss1A3 SER 34 HB3 0.14 0.03 0.06 -0.04 3.93 4.12 1ss1A3 LEU 35 H 0.12 0.45 -0.34 -0.55 8.37 8.05 1ss1A3 LEU 35 HA 0.15 0.05 0.49 -0.75 4.35 4.28 1ss1A3 LEU 35 HB2 0.16 -0.09 0.05 -0.04 1.64 1.71 1ss1A3 LEU 35 HB3 0.15 0.14 0.17 -0.04 1.64 2.06 1ss1A3 LEU 35 HG 0.42 0.01 -0.32 -0.04 1.64 1.70 1ss1A3 LEU 35 HD13 0.14 -0.00 0.05 -0.04 0.93 1.08 1ss1A3 LEU 35 HD23 0.23 -0.01 -0.12 -0.04 0.89 0.95 1ss1A3 LYS 36 H 0.02 0.72 -0.11 -0.55 8.42 8.50 1ss1A3 LYS 36 HA -0.22 -0.07 0.34 -0.75 4.32 3.61 1ss1A3 LYS 36 HB2 -0.08 0.11 0.27 -0.04 1.87 2.13 1ss1A3 LYS 36 HB3 -0.14 -0.08 -0.03 -0.04 1.79 1.50 1ss1A3 LYS 36 HG2 -0.25 0.09 0.11 -0.04 1.46 1.37 1ss1A3 LYS 36 HG3 -0.25 -0.09 -0.03 -0.04 1.46 1.05 1ss1A3 LYS 36 HD2 -0.44 -0.04 -0.01 -0.04 1.69 1.16 1ss1A3 LYS 36 HD3 -0.36 -0.01 0.02 -0.04 1.68 1.29 1ss1A3 LYS 36 HE2 -0.62 -0.01 -0.06 -0.04 2.99 2.26 1ss1A3 LYS 36 HE3 -0.35 0.04 -0.01 -0.04 2.99 2.62 1ss1A3 ASP 37 H 0.00 0.51 -0.08 -0.55 8.40 8.28 1ss1A3 ASP 37 HA -0.00 0.01 0.41 -0.75 4.63 4.30 1ss1A3 ASP 37 HB2 -0.00 0.02 0.13 -0.04 2.71 2.81 1ss1A3 ASP 37 HB3 0.02 0.02 -0.01 -0.04 2.70 2.69 1ss1A3 ASP 38 H 0.11 0.32 -0.83 -0.55 8.40 7.45 1ss1A3 ASP 38 HA 0.09 0.15 0.80 -0.75 4.63 4.91 1ss1A3 ASP 38 HB2 0.05 0.07 -0.20 -0.04 2.71 2.59 1ss1A3 ASP 38 HB3 0.06 -0.15 0.05 -0.04 2.70 2.63 1ss1A3 PRO 39 HA -0.27 0.20 0.61 -0.51 4.44 4.47 1ss1A3 PRO 39 HB2 -0.26 0.05 0.05 -0.04 2.28 2.08 1ss1A3 PRO 39 HB3 -0.10 0.02 0.11 -0.04 2.02 2.02 1ss1A3 PRO 39 HG2 -0.01 0.01 0.04 -0.04 2.03 2.03 1ss1A3 PRO 39 HG3 0.08 -0.05 0.09 -0.04 2.03 2.11 1ss1A3 PRO 39 HD2 0.06 0.06 0.25 -0.04 3.68 4.01 1ss1A3 PRO 39 HD3 0.16 0.32 0.13 -0.04 3.65 4.21 1ss1A3 SER 40 H 0.00 0.23 -0.02 -0.55 8.46 8.13 1ss1A3 SER 40 HA -0.04 0.11 0.43 -0.75 4.49 4.23 1ss1A3 SER 40 HB2 -0.00 -0.00 0.12 -0.04 3.95 4.03 1ss1A3 SER 40 HB3 0.00 0.06 -0.04 -0.04 3.93 3.92 1ss1A3 GLN 41 H 0.01 0.18 -0.62 -0.55 8.47 7.49 1ss1A3 GLN 41 HA 0.01 0.11 0.62 -0.75 4.36 4.35 1ss1A3 GLN 41 HB2 0.06 0.32 -0.04 -0.04 2.15 2.44 1ss1A3 GLN 41 HB3 0.05 -0.08 -0.04 -0.04 2.02 1.92 1ss1A3 GLN 41 HG2 0.03 -0.02 -0.05 -0.04 2.40 2.32 1ss1A3 GLN 41 HG3 0.03 -0.09 -0.11 -0.04 2.39 2.19 1ss1A3 GLN 41 HE21 0.05 -0.06 -0.05 -0.04 6.97 6.87 1ss1A3 GLN 41 HE22 0.05 0.02 -0.04 -0.04 7.69 7.68 1ss1A3 SER 42 H -0.05 0.32 -0.35 -0.55 8.46 7.83 1ss1A3 SER 42 HA -0.01 0.05 0.33 -0.75 4.49 4.11 1ss1A3 SER 42 HB2 -0.11 -0.00 0.10 -0.04 3.95 3.90 1ss1A3 SER 42 HB3 -0.24 0.10 0.22 -0.04 3.93 3.97 1ss1A3 ALA 43 H -0.04 0.17 -0.58 -0.55 8.40 7.41 1ss1A3 ALA 43 HA -0.03 0.11 0.53 -0.75 4.34 4.19 1ss1A3 ALA 43 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 1ss1A3 ASN 44 H -0.01 0.17 -0.02 -0.55 8.53 8.13 1ss1A3 ASN 44 HA -0.00 0.07 0.46 -0.75 4.76 4.53 1ss1A3 ASN 44 HB2 0.01 0.01 0.15 -0.04 2.88 3.01 1ss1A3 ASN 44 HB3 0.03 0.05 0.09 -0.04 2.79 2.91 1ss1A3 ASN 44 HD21 0.05 0.01 -0.07 -0.04 7.03 6.98 1ss1A3 ASN 44 HD22 0.04 0.01 -0.03 -0.04 7.74 7.72 1ss1A3 LEU 45 H -0.01 0.79 -0.13 -0.55 8.37 8.47 1ss1A3 LEU 45 HA -0.05 0.06 0.49 -0.75 4.35 4.10 1ss1A3 LEU 45 HB2 0.02 0.08 -0.08 -0.04 1.64 1.61 1ss1A3 LEU 45 HB3 -0.07 0.04 -0.12 -0.04 1.64 1.45 1ss1A3 LEU 45 HG 0.39 -0.00 -0.01 -0.04 1.64 1.97 1ss1A3 LEU 45 HD13 0.18 -0.03 -0.15 -0.04 0.93 0.89 1ss1A3 LEU 45 HD23 0.13 0.02 -0.23 -0.04 0.89 0.77 1ss1A3 LEU 46 H -0.07 0.47 -0.15 -0.55 8.37 8.08 1ss1A3 LEU 46 HA -0.15 0.05 0.42 -0.75 4.35 3.91 1ss1A3 LEU 46 HB2 -0.05 0.28 0.29 -0.04 1.64 2.12 1ss1A3 LEU 46 HB3 -0.04 -0.04 0.01 -0.04 1.64 1.52 1ss1A3 LEU 46 HG -0.01 -0.02 0.06 -0.04 1.64 1.63 1ss1A3 LEU 46 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.88 1ss1A3 LEU 46 HD23 -0.00 -0.03 0.08 -0.04 0.89 0.89 1ss1A3 ALA 47 H -0.07 0.37 -0.41 -0.55 8.40 7.75 1ss1A3 ALA 47 HA -0.04 0.06 0.52 -0.75 4.34 4.12 1ss1A3 ALA 47 HB3 -0.02 0.05 0.09 -0.04 1.41 1.48 1ss1A3 GLU 48 H -0.07 0.42 -0.16 -0.55 8.60 8.25 1ss1A3 GLU 48 HA 0.01 0.05 0.48 -0.75 4.29 4.07 1ss1A3 GLU 48 HB2 0.13 -0.05 0.03 -0.04 2.09 2.16 1ss1A3 GLU 48 HB3 0.05 0.02 0.14 -0.04 1.99 2.16 1ss1A3 GLU 48 HG2 -0.09 0.05 0.49 -0.04 2.34 2.75 1ss1A3 GLU 48 HG3 0.07 -0.01 0.01 -0.04 2.34 2.36 1ss1A3 ALA 49 H -0.41 0.70 -0.08 -0.55 8.40 8.07 1ss1A3 ALA 49 HA -0.14 0.01 0.41 -0.75 4.34 3.86 1ss1A3 ALA 49 HB3 -1.07 0.03 0.04 -0.04 1.41 0.37 1ss1A3 LYS 50 H -0.15 0.39 -0.29 -0.55 8.42 7.82 1ss1A3 LYS 50 HA -0.03 0.05 0.42 -0.75 4.32 4.01 1ss1A3 LYS 50 HB2 -0.05 0.15 0.27 -0.04 1.87 2.20 1ss1A3 LYS 50 HB3 -0.02 -0.06 0.00 -0.04 1.79 1.67 1ss1A3 LYS 50 HG2 -0.02 -0.05 0.04 -0.04 1.46 1.39 1ss1A3 LYS 50 HG3 -0.06 0.07 0.14 -0.04 1.46 1.57 1ss1A3 LYS 50 HD2 -0.02 -0.07 -0.00 -0.04 1.69 1.56 1ss1A3 LYS 50 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.59 1ss1A3 LYS 50 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1ss1A3 LYS 50 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1ss1A3 LYS 51 H -0.03 0.51 -0.10 -0.55 8.42 8.25 1ss1A3 LYS 51 HA 0.00 0.01 0.39 -0.75 4.32 3.97 1ss1A3 LYS 51 HB2 0.01 -0.06 0.08 -0.04 1.87 1.85 1ss1A3 LYS 51 HB3 -0.00 0.02 0.15 -0.04 1.79 1.92 1ss1A3 LYS 51 HG2 0.00 0.08 0.08 -0.04 1.46 1.58 1ss1A3 LYS 51 HG3 0.01 0.07 0.10 -0.04 1.46 1.60 1ss1A3 LYS 51 HD2 0.02 -0.05 -0.06 -0.04 1.69 1.56 1ss1A3 LYS 51 HD3 0.02 -0.06 -0.03 -0.04 1.68 1.58 1ss1A3 LYS 51 HE2 0.04 -0.05 -0.06 -0.04 2.99 2.88 1ss1A3 LYS 51 HE3 0.04 0.15 -0.20 -0.04 2.99 2.94 1ss1A3 LEU 52 H 0.02 0.32 -0.58 -0.55 8.37 7.58 1ss1A3 LEU 52 HA 0.05 -0.03 0.39 -0.75 4.35 4.01 1ss1A3 LEU 52 HB2 0.13 0.11 0.15 -0.04 1.64 1.99 1ss1A3 LEU 52 HB3 0.13 0.13 0.22 -0.04 1.64 2.07 1ss1A3 LEU 52 HG 0.10 -0.02 -0.29 -0.04 1.64 1.39 1ss1A3 LEU 52 HD13 0.07 -0.02 0.01 -0.04 0.93 0.95 1ss1A3 LEU 52 HD23 0.25 -0.03 -0.02 -0.04 0.89 1.05 1ss1A3 ASN 53 H 0.05 0.60 -0.08 -0.55 8.53 8.54 1ss1A3 ASN 53 HA 0.05 -0.05 0.25 -0.75 4.76 4.26 1ss1A3 ASN 53 HB2 0.05 -0.01 0.04 -0.04 2.88 2.92 1ss1A3 ASN 53 HB3 0.03 0.11 0.09 -0.04 2.79 2.98 1ss1A3 ASN 53 HD21 0.03 -0.04 -0.15 -0.04 7.03 6.82 1ss1A3 ASN 53 HD22 0.03 0.15 -0.42 -0.04 7.74 7.46 1ss1A3 ASP 54 H 0.02 0.35 -0.28 -0.55 8.40 7.94 1ss1A3 ASP 54 HA 0.01 0.05 0.39 -0.75 4.63 4.33 1ss1A3 ASP 54 HB2 0.01 0.08 0.14 -0.04 2.71 2.89 1ss1A3 ASP 54 HB3 0.01 -0.04 0.00 -0.04 2.70 2.63 1ss1A3 ALA 55 H 0.02 0.48 -0.05 -0.55 8.40 8.30 1ss1A3 ALA 55 HA 0.01 -0.01 0.45 -0.75 4.34 4.03 1ss1A3 ALA 55 HB3 0.02 -0.00 0.11 -0.04 1.41 1.50 1ss1A3 GLN 56 H 0.03 0.80 0.01 -0.55 8.47 8.76 1ss1A3 GLN 56 HA 0.02 0.08 0.68 -0.75 4.36 4.38 1ss1A3 GLN 56 HB2 0.02 -0.11 0.15 -0.04 2.15 2.17 1ss1A3 GLN 56 HB3 0.03 -0.08 0.06 -0.04 2.02 1.98 1ss1A3 GLN 56 HG2 0.05 -0.13 -0.08 -0.04 2.40 2.20 1ss1A3 GLN 56 HG3 0.04 0.38 -0.06 -0.04 2.39 2.71 1ss1A3 GLN 56 HE21 0.03 0.43 -0.43 -0.04 6.97 6.97 1ss1A3 GLN 56 HE22 0.03 -0.28 0.06 -0.04 7.69 7.46 1ss1A3 ALA 57 H 0.02 0.21 -0.51 -0.55 8.40 7.57 1ss1A3 ALA 57 HA 0.02 0.32 0.54 -0.75 4.34 4.47 1ss1A3 ALA 57 HB3 0.01 0.01 0.19 -0.04 1.41 1.58 1ss1A3 PRO 58 HA 0.01 0.04 0.47 -0.51 4.44 4.45 1ss1A3 PRO 58 HB2 0.01 -0.06 -0.01 -0.04 2.28 2.18 1ss1A3 PRO 58 HB3 0.01 -0.10 0.18 -0.04 2.02 2.07 1ss1A3 PRO 58 HG2 0.01 -0.12 -0.06 -0.04 2.03 1.83 1ss1A3 PRO 58 HG3 0.01 0.05 0.12 -0.04 2.03 2.18 1ss1A3 PRO 58 HD2 0.02 -0.03 0.17 -0.04 3.68 3.79 1ss1A3 PRO 58 HD3 0.02 0.22 0.16 -0.04 3.65 4.00 1ss1A3 LYS 59 H 0.01 -0.09 0.22 -0.55 8.42 8.00 1ss1A3 LYS 59 HA 0.01 0.27 0.84 -0.75 4.32 4.68 1ss1A3 LYS 59 HB2 0.01 0.11 -0.09 -0.04 1.87 1.86 1ss1A3 LYS 59 HB3 0.00 -0.08 0.02 -0.04 1.79 1.69 1ss1A3 LYS 59 HG2 0.00 0.03 0.19 -0.04 1.46 1.64 1ss1A3 LYS 59 HG3 0.00 0.03 0.05 -0.04 1.46 1.49 1ss1A3 LYS 59 HD2 0.00 -0.01 0.01 -0.04 1.69 1.66 1ss1A3 LYS 59 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1ss1A3 LYS 59 HE2 0.00 -0.10 -0.43 -0.04 2.99 2.42 1ss1A3 LYS 59 HE3 0.00 0.10 0.02 -0.04 2.99 3.08 1ss1A3 ALA 60 H 0.00 -0.11 0.10 -0.55 8.40 7.84 1ss1A3 ALA 60 HA 0.00 0.03 0.21 -0.75 4.34 3.82 1ss1A3 ALA 60 HB3 0.00 0.04 -0.04 -0.04 1.41 1.37