============================================================================= 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 91.577 -2.805 0.025 -99.200 -91.000 PHE 16 1.000 94.017 2.897 -5.561 -99.200 -91.000 TRP 17 1.040 91.195 8.374 -4.726 -99.200 -91.000 TRP6 17 1.020 90.330 10.542 -5.057 -99.200 -91.000 HIS 21 0.900 96.753 13.780 -3.492 -99.200 -91.000 PHE 33 1.000 103.209 1.988 1.410 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ss1A6 GLY -1 HA2 0.00 -0.06 0.15 -0.51 4.01 3.59 1ss1A6 GLY -1 HA3 0.00 -0.16 0.22 -0.51 4.01 3.56 1ss1A6 SER 0 H 0.00 -0.00 0.03 -0.55 8.46 7.95 1ss1A6 SER 0 HA 0.00 0.08 0.35 -0.75 4.49 4.17 1ss1A6 SER 0 HB2 0.00 0.02 0.11 -0.04 3.95 4.03 1ss1A6 SER 0 HB3 -0.00 -0.09 0.02 -0.04 3.93 3.82 1ss1A6 THR 1 H -0.00 0.01 0.09 -0.55 8.28 7.83 1ss1A6 THR 1 HA 0.01 0.21 0.53 -0.75 4.39 4.38 1ss1A6 THR 1 HB 0.00 0.08 0.00 -0.04 4.32 4.36 1ss1A6 THR 1 HG23 0.00 0.01 0.01 -0.04 1.22 1.21 1ss1A6 ALA 2 H -0.01 0.00 -0.03 -0.55 8.40 7.82 1ss1A6 ALA 2 HA 0.02 0.02 0.23 -0.75 4.34 3.85 1ss1A6 ALA 2 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 1ss1A6 ASP 3 H 0.00 0.14 0.05 -0.55 8.40 8.04 1ss1A6 ASP 3 HA -0.03 0.12 0.57 -0.75 4.63 4.54 1ss1A6 ASP 3 HB2 -0.01 0.09 0.20 -0.04 2.71 2.95 1ss1A6 ASP 3 HB3 -0.03 -0.04 0.13 -0.04 2.70 2.72 1ss1A6 ASN 4 H 0.08 0.66 -0.19 -0.55 8.53 8.53 1ss1A6 ASN 4 HA 0.10 0.04 0.22 -0.75 4.76 4.37 1ss1A6 ASN 4 HB2 0.31 0.20 0.15 -0.04 2.88 3.49 1ss1A6 ASN 4 HB3 0.40 -0.15 0.07 -0.04 2.79 3.07 1ss1A6 ASN 4 HD21 0.19 0.20 0.07 -0.04 7.03 7.45 1ss1A6 ASN 4 HD22 0.10 0.01 0.05 -0.04 7.74 7.86 1ss1A6 LYS 5 H 0.08 0.14 0.12 -0.55 8.42 8.21 1ss1A6 LYS 5 HA 0.05 0.18 0.40 -0.75 4.32 4.19 1ss1A6 LYS 5 HB2 0.01 0.03 0.14 -0.04 1.87 2.02 1ss1A6 LYS 5 HB3 -0.02 -0.02 0.08 -0.04 1.79 1.79 1ss1A6 LYS 5 HG2 -0.02 -0.08 0.15 -0.04 1.46 1.47 1ss1A6 LYS 5 HG3 0.01 0.04 0.15 -0.04 1.46 1.61 1ss1A6 LYS 5 HD2 -0.00 0.02 0.05 -0.04 1.69 1.72 1ss1A6 LYS 5 HD3 -0.01 -0.01 0.05 -0.04 1.68 1.67 1ss1A6 LYS 5 HE2 -0.00 0.02 0.03 -0.04 2.99 2.99 1ss1A6 LYS 5 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.97 1ss1A6 PHE 6 H 0.36 0.10 -1.07 -0.55 8.34 7.18 1ss1A6 PHE 6 HA 0.02 -0.04 0.27 -0.75 4.62 4.11 1ss1A6 PHE 6 HB2 0.01 0.11 0.00 -0.04 3.15 3.23 1ss1A6 PHE 6 HB3 0.02 -0.05 0.04 -0.04 3.06 3.03 1ss1A6 PHE 6 HD2 0.05 -0.05 -0.30 -0.04 7.28 6.94 1ss1A6 PHE 6 HE2 0.07 0.09 -0.05 -0.04 7.38 7.45 1ss1A6 PHE 6 HZ 0.07 0.30 -0.42 -0.04 7.32 7.23 1ss1A6 ASN 7 H -0.02 0.24 0.53 -0.55 8.53 8.73 1ss1A6 ASN 7 HA 0.02 0.15 0.36 -0.75 4.76 4.54 1ss1A6 ASN 7 HB2 -0.01 -0.16 0.14 -0.04 2.88 2.80 1ss1A6 ASN 7 HB3 -0.01 -0.06 0.25 -0.04 2.79 2.93 1ss1A6 ASN 7 HD21 0.00 -0.05 0.11 -0.04 7.03 7.05 1ss1A6 ASN 7 HD22 -0.01 -0.02 0.13 -0.04 7.74 7.80 1ss1A6 LYS 8 H -0.00 0.20 0.19 -0.55 8.42 8.26 1ss1A6 LYS 8 HA -0.01 0.13 0.40 -0.75 4.32 4.09 1ss1A6 LYS 8 HB2 -0.02 0.05 0.16 -0.04 1.87 2.02 1ss1A6 LYS 8 HB3 -0.01 -0.03 0.12 -0.04 1.79 1.83 1ss1A6 LYS 8 HG2 -0.02 0.01 -0.08 -0.04 1.46 1.33 1ss1A6 LYS 8 HG3 -0.04 0.03 0.05 -0.04 1.46 1.47 1ss1A6 LYS 8 HD2 -0.02 0.01 0.01 -0.04 1.69 1.65 1ss1A6 LYS 8 HD3 -0.01 -0.01 -0.07 -0.04 1.68 1.54 1ss1A6 LYS 8 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 1ss1A6 LYS 8 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.90 1ss1A6 GLU 9 H 0.00 0.03 -0.26 -0.55 8.60 7.83 1ss1A6 GLU 9 HA 0.01 0.17 0.50 -0.75 4.29 4.21 1ss1A6 GLU 9 HB2 -0.00 0.07 0.00 -0.04 2.09 2.12 1ss1A6 GLU 9 HB3 -0.00 0.02 0.04 -0.04 1.99 2.01 1ss1A6 GLU 9 HG2 -0.01 -0.18 0.02 -0.04 2.34 2.13 1ss1A6 GLU 9 HG3 -0.02 0.06 -0.17 -0.04 2.34 2.17 1ss1A6 GLN 10 H 0.02 -0.01 -0.37 -0.55 8.47 7.56 1ss1A6 GLN 10 HA 0.04 0.13 0.52 -0.75 4.36 4.29 1ss1A6 GLN 10 HB2 -0.10 -0.07 0.07 -0.04 2.15 2.01 1ss1A6 GLN 10 HB3 0.01 -0.07 -0.04 -0.04 2.02 1.89 1ss1A6 GLN 10 HG2 -1.27 0.00 -0.03 -0.04 2.40 1.06 1ss1A6 GLN 10 HG3 -0.20 0.02 0.06 -0.04 2.39 2.24 1ss1A6 GLN 10 HE21 -0.14 0.03 -0.03 -0.04 6.97 6.79 1ss1A6 GLN 10 HE22 -0.12 -0.09 -0.02 -0.04 7.69 7.42 1ss1A6 GLN 11 H 0.15 1.01 -0.15 -0.55 8.47 8.94 1ss1A6 GLN 11 HA 0.27 -0.00 0.36 -0.75 4.36 4.23 1ss1A6 GLN 11 HB2 0.11 0.40 0.12 -0.04 2.15 2.74 1ss1A6 GLN 11 HB3 0.03 -0.02 0.02 -0.04 2.02 2.00 1ss1A6 GLN 11 HG2 -0.07 -0.06 -0.16 -0.04 2.40 2.07 1ss1A6 GLN 11 HG3 -0.05 -0.05 0.06 -0.04 2.39 2.30 1ss1A6 GLN 11 HE21 -0.14 -0.03 0.00 -0.04 6.97 6.76 1ss1A6 GLN 11 HE22 -0.10 -0.01 -0.01 -0.04 7.69 7.53 1ss1A6 ASN 12 H 0.07 0.30 -0.51 -0.55 8.53 7.84 1ss1A6 ASN 12 HA 0.05 -0.02 0.32 -0.75 4.76 4.36 1ss1A6 ASN 12 HB2 0.03 0.26 0.13 -0.04 2.88 3.26 1ss1A6 ASN 12 HB3 0.06 0.07 -0.07 -0.04 2.79 2.80 1ss1A6 ASN 12 HD21 -0.05 0.01 0.04 -0.04 7.03 7.00 1ss1A6 ASN 12 HD22 -0.02 -0.01 0.02 -0.04 7.74 7.69 1ss1A6 ALA 13 H 0.15 0.39 -0.62 -0.55 8.40 7.77 1ss1A6 ALA 13 HA 0.09 0.02 0.31 -0.75 4.34 4.00 1ss1A6 ALA 13 HB3 0.15 0.00 0.07 -0.04 1.41 1.59 1ss1A6 PHE 14 H 0.31 0.39 -0.19 -0.55 8.34 8.29 1ss1A6 PHE 14 HA 0.08 0.04 0.34 -0.75 4.62 4.32 1ss1A6 PHE 14 HB2 -0.01 0.01 0.13 -0.04 3.15 3.24 1ss1A6 PHE 14 HB3 0.15 0.03 0.15 -0.04 3.06 3.34 1ss1A6 PHE 14 HD2 0.11 0.01 -0.23 -0.04 7.28 7.13 1ss1A6 PHE 14 HE2 0.00 0.01 -0.05 -0.04 7.38 7.30 1ss1A6 PHE 14 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.25 1ss1A6 TRP 15 H 0.59 0.29 -0.10 -0.55 7.97 8.20 1ss1A6 TRP 15 HA 0.22 0.05 0.41 -0.75 4.62 4.55 1ss1A6 TRP 15 HB2 0.12 0.07 0.15 -0.04 3.23 3.53 1ss1A6 TRP 15 HB3 0.12 0.03 -0.03 -0.04 3.23 3.31 1ss1A6 TRP 15 HD1 0.24 -0.04 -0.05 -0.04 7.22 7.33 1ss1A6 TRP 15 HE1 -0.01 -0.00 -0.02 -0.04 10.20 10.13 1ss1A6 TRP 15 HE3 0.09 0.01 -0.03 -0.04 7.59 7.62 1ss1A6 TRP 15 HZ2 -0.00 -0.00 -0.01 -0.04 7.44 7.38 1ss1A6 TRP 15 HZ3 0.04 0.00 -0.02 -0.04 7.13 7.12 1ss1A6 TRP 15 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.14 1ss1A6 GLU 16 H 0.30 0.54 -0.06 -0.55 8.60 8.84 1ss1A6 GLU 16 HA 0.16 -0.01 0.36 -0.75 4.29 4.04 1ss1A6 GLU 16 HB2 0.11 0.14 0.08 -0.04 2.09 2.38 1ss1A6 GLU 16 HB3 0.05 0.01 0.01 -0.04 1.99 2.01 1ss1A6 GLU 16 HG2 0.17 -0.07 0.03 -0.04 2.34 2.43 1ss1A6 GLU 16 HG3 0.09 -0.01 -0.02 -0.04 2.34 2.36 1ss1A6 ILE 17 H 0.08 0.14 -0.88 -0.55 8.25 7.04 1ss1A6 ILE 17 HA -0.07 0.04 0.47 -0.75 4.18 3.85 1ss1A6 ILE 17 HB -0.10 0.08 0.21 -0.04 1.89 2.05 1ss1A6 ILE 17 HG12 -0.29 -0.04 -0.08 -0.04 1.49 1.04 1ss1A6 ILE 17 HG13 -0.09 0.01 -0.04 -0.04 1.21 1.05 1ss1A6 ILE 17 HG23 -0.06 -0.05 -0.21 -0.04 0.93 0.57 1ss1A6 ILE 17 HD13 -0.01 -0.08 -0.29 -0.04 0.88 0.45 1ss1A6 LEU 18 H -0.09 0.72 0.11 -0.55 8.37 8.56 1ss1A6 LEU 18 HA -0.12 -0.03 0.38 -0.75 4.35 3.82 1ss1A6 LEU 18 HB2 -0.13 0.04 0.19 -0.04 1.64 1.70 1ss1A6 LEU 18 HB3 -0.18 -0.05 -0.04 -0.04 1.64 1.33 1ss1A6 LEU 18 HG -0.16 -0.07 -0.03 -0.04 1.64 1.33 1ss1A6 LEU 18 HD13 -0.16 -0.02 -0.03 -0.04 0.93 0.68 1ss1A6 LEU 18 HD23 -1.01 -0.03 -0.04 -0.04 0.89 -0.23 1ss1A6 HIS 19 H 0.05 0.79 -0.11 -0.55 8.41 8.59 1ss1A6 HIS 19 HA -0.11 -0.01 0.41 -0.75 4.63 4.17 1ss1A6 HIS 19 HB2 -0.05 0.13 0.03 -0.04 3.26 3.33 1ss1A6 HIS 19 HB3 -0.01 -0.02 0.05 -0.04 3.20 3.18 1ss1A6 HIS 19 HD2 0.01 -0.04 -0.05 -0.04 6.97 6.84 1ss1A6 HIS 19 HE1 -0.05 -0.03 -0.00 -0.04 7.75 7.63 1ss1A6 LEU 20 H 0.08 0.33 -0.16 -0.55 8.37 8.07 1ss1A6 LEU 20 HA -0.00 -0.00 0.25 -0.75 4.35 3.84 1ss1A6 LEU 20 HB2 0.03 0.19 -0.18 -0.04 1.64 1.64 1ss1A6 LEU 20 HB3 0.03 -0.20 0.12 -0.04 1.64 1.54 1ss1A6 LEU 20 HG -0.02 0.37 0.24 -0.04 1.64 2.20 1ss1A6 LEU 20 HD13 -0.01 -0.04 -0.01 -0.04 0.93 0.83 1ss1A6 LEU 20 HD23 -0.02 -0.00 -0.00 -0.04 0.89 0.83 1ss1A6 PRO 21 HA 0.05 0.05 0.39 -0.51 4.44 4.42 1ss1A6 PRO 21 HB2 -0.04 -0.03 0.19 -0.04 2.28 2.35 1ss1A6 PRO 21 HB3 0.00 -0.01 0.09 -0.04 2.02 2.06 1ss1A6 PRO 21 HG2 -0.26 -0.03 0.01 -0.04 2.03 1.71 1ss1A6 PRO 21 HG3 -0.08 0.04 -0.00 -0.04 2.03 1.94 1ss1A6 PRO 21 HD2 -0.12 0.05 -0.05 -0.04 3.68 3.51 1ss1A6 PRO 21 HD3 -0.06 -0.10 -0.79 -0.04 3.65 2.66 1ss1A6 ASN 22 H 0.02 0.23 0.28 -0.55 8.53 8.52 1ss1A6 ASN 22 HA 0.01 -0.09 0.40 -0.75 4.76 4.33 1ss1A6 ASN 22 HB2 0.00 0.18 0.30 -0.04 2.88 3.32 1ss1A6 ASN 22 HB3 0.01 -0.01 -0.02 -0.04 2.79 2.73 1ss1A6 ASN 22 HD21 0.00 -0.07 0.03 -0.04 7.03 6.95 1ss1A6 ASN 22 HD22 0.00 -0.04 0.08 -0.04 7.74 7.74 1ss1A6 LEU 23 H 0.02 0.20 -0.18 -0.55 8.37 7.86 1ss1A6 LEU 23 HA 0.03 -0.07 0.29 -0.75 4.35 3.85 1ss1A6 LEU 23 HB2 0.04 -0.00 0.08 -0.04 1.64 1.72 1ss1A6 LEU 23 HB3 0.05 0.13 -0.02 -0.04 1.64 1.76 1ss1A6 LEU 23 HG 0.09 -0.21 0.04 -0.04 1.64 1.51 1ss1A6 LEU 23 HD13 0.15 -0.00 0.00 -0.04 0.93 1.04 1ss1A6 LEU 23 HD23 0.21 0.07 -0.18 -0.04 0.89 0.96 1ss1A6 ASN 24 H 0.03 0.08 0.15 -0.55 8.53 8.24 1ss1A6 ASN 24 HA 0.00 0.12 0.50 -0.75 4.76 4.63 1ss1A6 ASN 24 HB2 0.00 0.06 0.20 -0.04 2.88 3.11 1ss1A6 ASN 24 HB3 -0.01 -0.24 0.07 -0.04 2.79 2.57 1ss1A6 ASN 24 HD21 -0.01 -0.17 0.10 -0.04 7.03 6.90 1ss1A6 ASN 24 HD22 -0.01 0.07 0.06 -0.04 7.74 7.82 1ss1A6 GLU 25 H -0.00 0.22 0.30 -0.55 8.60 8.56 1ss1A6 GLU 25 HA 0.00 0.24 0.46 -0.75 4.29 4.24 1ss1A6 GLU 25 HB2 -0.02 0.02 0.13 -0.04 2.09 2.18 1ss1A6 GLU 25 HB3 -0.01 0.16 0.19 -0.04 1.99 2.29 1ss1A6 GLU 25 HG2 -0.02 -0.09 0.03 -0.04 2.34 2.22 1ss1A6 GLU 25 HG3 -0.02 0.04 0.03 -0.04 2.34 2.35 1ss1A6 GLU 26 H -0.02 0.12 -0.18 -0.55 8.60 7.97 1ss1A6 GLU 26 HA -0.03 0.09 0.40 -0.75 4.29 3.99 1ss1A6 GLU 26 HB2 -0.03 0.01 0.10 -0.04 2.09 2.14 1ss1A6 GLU 26 HB3 -0.04 0.04 -0.00 -0.04 1.99 1.95 1ss1A6 GLU 26 HG2 -0.05 -0.01 0.07 -0.04 2.34 2.31 1ss1A6 GLU 26 HG3 -0.03 0.02 0.04 -0.04 2.34 2.33 1ss1A6 GLN 27 H -0.02 0.12 -0.79 -0.55 8.47 7.23 1ss1A6 GLN 27 HA -0.20 0.05 0.45 -0.75 4.36 3.91 1ss1A6 GLN 27 HB2 0.00 -0.03 0.17 -0.04 2.15 2.25 1ss1A6 GLN 27 HB3 0.08 0.07 -0.06 -0.04 2.02 2.07 1ss1A6 GLN 27 HG2 -0.00 -0.00 0.03 -0.04 2.40 2.38 1ss1A6 GLN 27 HG3 -0.21 0.02 0.02 -0.04 2.39 2.18 1ss1A6 GLN 27 HE21 -0.20 0.03 -0.04 -0.04 6.97 6.71 1ss1A6 GLN 27 HE22 -0.09 -0.01 -0.08 -0.04 7.69 7.47 1ss1A6 ARG 28 H 0.03 0.33 -0.17 -0.55 8.46 8.10 1ss1A6 ARG 28 HA 0.22 0.10 0.35 -0.75 4.34 4.25 1ss1A6 ARG 28 HB2 -0.00 0.02 0.27 -0.04 1.90 2.14 1ss1A6 ARG 28 HB3 -0.02 -0.03 -0.04 -0.04 1.80 1.67 1ss1A6 ARG 28 HG2 0.08 -0.04 -0.05 -0.04 1.67 1.62 1ss1A6 ARG 28 HG3 0.03 -0.00 -0.19 -0.04 1.67 1.47 1ss1A6 ARG 28 HD2 -0.03 -0.18 0.12 -0.04 3.22 3.09 1ss1A6 ARG 28 HD3 0.02 -0.06 -0.47 -0.04 3.22 2.67 1ss1A6 ASN 29 H -0.02 0.80 0.06 -0.55 8.53 8.83 1ss1A6 ASN 29 HA -0.05 0.02 0.36 -0.75 4.76 4.34 1ss1A6 ASN 29 HB2 -0.03 0.10 0.12 -0.04 2.88 3.03 1ss1A6 ASN 29 HB3 -0.03 0.02 0.05 -0.04 2.79 2.79 1ss1A6 ASN 29 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.92 1ss1A6 ASN 29 HD22 -0.01 -0.00 -0.03 -0.04 7.74 7.65 1ss1A6 GLY 30 H -0.07 0.45 -0.35 -0.55 8.43 7.92 1ss1A6 GLY 30 HA2 -0.06 -0.04 0.36 -0.51 4.01 3.77 1ss1A6 GLY 30 HA3 -0.15 0.12 0.30 -0.51 4.01 3.77 1ss1A6 PHE 31 H -0.01 0.43 -0.58 -0.55 8.34 7.63 1ss1A6 PHE 31 HA -0.00 -0.03 0.45 -0.75 4.62 4.28 1ss1A6 PHE 31 HB2 -0.05 0.27 0.25 -0.04 3.15 3.58 1ss1A6 PHE 31 HB3 -0.03 -0.10 -0.05 -0.04 3.06 2.84 1ss1A6 PHE 31 HD2 -0.01 -0.06 -0.08 -0.04 7.28 7.09 1ss1A6 PHE 31 HE2 0.00 -0.03 0.00 -0.04 7.38 7.32 1ss1A6 PHE 31 HZ 0.00 -0.03 -0.20 -0.04 7.32 7.05 1ss1A6 ILE 32 H 0.04 0.54 -0.12 -0.55 8.25 8.16 1ss1A6 ILE 32 HA -0.04 -0.00 0.41 -0.75 4.18 3.80 1ss1A6 ILE 32 HB -0.04 0.03 0.02 -0.04 1.89 1.85 1ss1A6 ILE 32 HG12 -0.31 -0.01 -0.06 -0.04 1.49 1.07 1ss1A6 ILE 32 HG13 -0.08 0.21 0.20 -0.04 1.21 1.50 1ss1A6 ILE 32 HG23 -0.29 -0.03 0.02 -0.04 0.93 0.58 1ss1A6 ILE 32 HD13 -0.20 -0.03 -0.06 -0.04 0.88 0.55 1ss1A6 GLN 33 H 0.02 0.55 -0.14 -0.55 8.47 8.35 1ss1A6 GLN 33 HA 0.04 0.03 0.47 -0.75 4.36 4.14 1ss1A6 GLN 33 HB2 0.01 0.07 0.11 -0.04 2.15 2.29 1ss1A6 GLN 33 HB3 0.02 -0.02 0.01 -0.04 2.02 1.98 1ss1A6 GLN 33 HG2 0.01 -0.03 -0.01 -0.04 2.40 2.33 1ss1A6 GLN 33 HG3 0.00 0.13 0.03 -0.04 2.39 2.51 1ss1A6 GLN 33 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.88 1ss1A6 GLN 33 HE22 -0.01 -0.02 -0.06 -0.04 7.69 7.56 1ss1A6 SER 34 H 0.04 0.56 -0.07 -0.55 8.46 8.45 1ss1A6 SER 34 HA 0.05 0.02 0.35 -0.75 4.49 4.16 1ss1A6 SER 34 HB2 0.04 0.30 0.18 -0.04 3.95 4.43 1ss1A6 SER 34 HB3 0.10 -0.03 -0.09 -0.04 3.93 3.87 1ss1A6 LEU 35 H 0.13 0.42 -0.39 -0.55 8.37 7.99 1ss1A6 LEU 35 HA 0.20 0.06 0.41 -0.75 4.35 4.26 1ss1A6 LEU 35 HB2 0.19 -0.04 0.03 -0.04 1.64 1.78 1ss1A6 LEU 35 HB3 0.16 0.10 0.14 -0.04 1.64 2.00 1ss1A6 LEU 35 HG 0.48 0.00 -0.33 -0.04 1.64 1.75 1ss1A6 LEU 35 HD13 0.33 -0.02 -0.03 -0.04 0.93 1.16 1ss1A6 LEU 35 HD23 0.26 -0.01 -0.12 -0.04 0.89 0.98 1ss1A6 LYS 36 H 0.11 0.61 -0.07 -0.55 8.42 8.52 1ss1A6 LYS 36 HA 0.02 -0.06 0.33 -0.75 4.32 3.87 1ss1A6 LYS 36 HB2 -0.00 -0.06 0.04 -0.04 1.87 1.80 1ss1A6 LYS 36 HB3 0.02 0.05 0.17 -0.04 1.79 1.98 1ss1A6 LYS 36 HG2 0.06 0.16 0.35 -0.04 1.46 1.99 1ss1A6 LYS 36 HG3 0.05 -0.01 0.02 -0.04 1.46 1.48 1ss1A6 LYS 36 HD2 0.06 -0.07 -0.03 -0.04 1.69 1.61 1ss1A6 LYS 36 HD3 0.05 -0.04 -0.18 -0.04 1.68 1.46 1ss1A6 LYS 36 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.91 1ss1A6 LYS 36 HE3 0.04 -0.00 0.02 -0.04 2.99 3.00 1ss1A6 ASP 37 H 0.09 0.49 -0.08 -0.55 8.40 8.35 1ss1A6 ASP 37 HA 0.08 -0.00 0.37 -0.75 4.63 4.32 1ss1A6 ASP 37 HB2 0.06 0.21 0.08 -0.04 2.71 3.02 1ss1A6 ASP 37 HB3 0.05 -0.07 0.03 -0.04 2.70 2.67 1ss1A6 ASP 38 H 0.14 0.24 -1.04 -0.55 8.40 7.20 1ss1A6 ASP 38 HA 0.07 0.11 0.90 -0.75 4.63 4.96 1ss1A6 ASP 38 HB2 0.07 0.09 -0.06 -0.04 2.71 2.77 1ss1A6 ASP 38 HB3 0.07 -0.15 0.17 -0.04 2.70 2.75 1ss1A6 PRO 39 HA -0.23 0.17 0.50 -0.51 4.44 4.37 1ss1A6 PRO 39 HB2 -0.21 -0.02 -0.01 -0.04 2.28 1.99 1ss1A6 PRO 39 HB3 -0.17 0.02 0.11 -0.04 2.02 1.94 1ss1A6 PRO 39 HG2 -0.02 -0.04 0.13 -0.04 2.03 2.05 1ss1A6 PRO 39 HG3 0.02 0.04 0.10 -0.04 2.03 2.15 1ss1A6 PRO 39 HD2 0.04 0.09 0.24 -0.04 3.68 4.01 1ss1A6 PRO 39 HD3 0.11 0.33 0.03 -0.04 3.65 4.08 1ss1A6 SER 40 H -0.02 0.23 -0.03 -0.55 8.46 8.09 1ss1A6 SER 40 HA -0.05 0.08 0.42 -0.75 4.49 4.18 1ss1A6 SER 40 HB2 -0.02 0.02 0.12 -0.04 3.95 4.03 1ss1A6 SER 40 HB3 -0.00 0.05 -0.00 -0.04 3.93 3.94 1ss1A6 GLN 41 H 0.02 0.25 -0.76 -0.55 8.47 7.43 1ss1A6 GLN 41 HA 0.03 0.06 0.55 -0.75 4.36 4.25 1ss1A6 GLN 41 HB2 0.08 0.48 0.07 -0.04 2.15 2.74 1ss1A6 GLN 41 HB3 0.08 -0.10 -0.00 -0.04 2.02 1.95 1ss1A6 GLN 41 HG2 0.04 -0.05 -0.04 -0.04 2.40 2.31 1ss1A6 GLN 41 HG3 0.04 -0.03 -0.03 -0.04 2.39 2.33 1ss1A6 GLN 41 HE21 0.08 0.42 0.03 -0.04 6.97 7.46 1ss1A6 GLN 41 HE22 0.06 -0.09 -0.01 -0.04 7.69 7.61 1ss1A6 SER 42 H -0.03 0.51 -0.36 -0.55 8.46 8.04 1ss1A6 SER 42 HA 0.06 0.04 0.34 -0.75 4.49 4.18 1ss1A6 SER 42 HB2 -0.04 -0.05 0.01 -0.04 3.95 3.83 1ss1A6 SER 42 HB3 -0.17 0.05 0.17 -0.04 3.93 3.94 1ss1A6 ALA 43 H -0.01 0.19 -0.63 -0.55 8.40 7.41 1ss1A6 ALA 43 HA -0.00 0.06 0.51 -0.75 4.34 4.15 1ss1A6 ALA 43 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 1ss1A6 ASN 44 H 0.03 0.21 0.05 -0.55 8.53 8.28 1ss1A6 ASN 44 HA 0.04 0.02 0.45 -0.75 4.76 4.51 1ss1A6 ASN 44 HB2 0.04 -0.03 0.14 -0.04 2.88 2.99 1ss1A6 ASN 44 HB3 0.07 0.08 0.07 -0.04 2.79 2.97 1ss1A6 ASN 44 HD21 0.12 0.04 -0.25 -0.04 7.03 6.91 1ss1A6 ASN 44 HD22 0.08 -0.00 -0.04 -0.04 7.74 7.74 1ss1A6 LEU 45 H 0.06 0.58 -0.29 -0.55 8.37 8.18 1ss1A6 LEU 45 HA 0.22 0.10 0.50 -0.75 4.35 4.42 1ss1A6 LEU 45 HB2 0.09 -0.04 -0.05 -0.04 1.64 1.61 1ss1A6 LEU 45 HB3 0.09 0.05 -0.09 -0.04 1.64 1.64 1ss1A6 LEU 45 HG 0.17 0.01 -0.24 -0.04 1.64 1.54 1ss1A6 LEU 45 HD13 0.34 -0.04 0.01 -0.04 0.93 1.20 1ss1A6 LEU 45 HD23 0.14 0.06 -0.22 -0.04 0.89 0.83 1ss1A6 LEU 46 H -0.01 0.57 -0.01 -0.55 8.37 8.37 1ss1A6 LEU 46 HA -0.14 0.07 0.41 -0.75 4.35 3.94 1ss1A6 LEU 46 HB2 0.00 0.16 0.25 -0.04 1.64 2.01 1ss1A6 LEU 46 HB3 -0.02 -0.07 0.16 -0.04 1.64 1.67 1ss1A6 LEU 46 HG -0.00 -0.03 0.05 -0.04 1.64 1.62 1ss1A6 LEU 46 HD13 0.02 -0.02 0.01 -0.04 0.93 0.91 1ss1A6 LEU 46 HD23 -0.02 -0.00 -0.17 -0.04 0.89 0.65 1ss1A6 ALA 47 H -0.03 0.46 0.07 -0.55 8.40 8.35 1ss1A6 ALA 47 HA -0.04 0.06 0.43 -0.75 4.34 4.04 1ss1A6 ALA 47 HB3 -0.01 0.08 0.09 -0.04 1.41 1.53 1ss1A6 GLU 48 H -0.01 0.30 -0.20 -0.55 8.60 8.14 1ss1A6 GLU 48 HA 0.04 0.00 0.41 -0.75 4.29 3.99 1ss1A6 GLU 48 HB2 0.09 -0.10 0.14 -0.04 2.09 2.17 1ss1A6 GLU 48 HB3 0.10 0.68 0.30 -0.04 1.99 3.02 1ss1A6 GLU 48 HG2 0.29 -0.02 0.01 -0.04 2.34 2.58 1ss1A6 GLU 48 HG3 0.48 0.06 -0.23 -0.04 2.34 2.60 1ss1A6 ALA 49 H -0.30 0.41 -0.42 -0.55 8.40 7.54 1ss1A6 ALA 49 HA -0.11 -0.03 0.48 -0.75 4.34 3.93 1ss1A6 ALA 49 HB3 -1.45 0.04 0.12 -0.04 1.41 0.07 1ss1A6 LYS 50 H -0.15 0.48 -0.23 -0.55 8.42 7.96 1ss1A6 LYS 50 HA -0.06 0.04 0.42 -0.75 4.32 3.96 1ss1A6 LYS 50 HB2 -0.06 -0.00 0.10 -0.04 1.87 1.87 1ss1A6 LYS 50 HB3 -0.05 0.04 0.21 -0.04 1.79 1.95 1ss1A6 LYS 50 HG2 -0.02 -0.08 -0.03 -0.04 1.46 1.29 1ss1A6 LYS 50 HG3 -0.02 0.01 -0.20 -0.04 1.46 1.20 1ss1A6 LYS 50 HD2 -0.03 0.02 0.15 -0.04 1.69 1.80 1ss1A6 LYS 50 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.60 1ss1A6 LYS 50 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1ss1A6 LYS 50 HE3 -0.01 -0.06 -0.03 -0.04 2.99 2.86 1ss1A6 LYS 51 H -0.02 0.44 -0.30 -0.55 8.42 7.98 1ss1A6 LYS 51 HA -0.00 0.10 0.56 -0.75 4.32 4.22 1ss1A6 LYS 51 HB2 0.02 0.05 0.18 -0.04 1.87 2.08 1ss1A6 LYS 51 HB3 0.01 -0.05 -0.00 -0.04 1.79 1.71 1ss1A6 LYS 51 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.39 1ss1A6 LYS 51 HG3 -0.00 0.16 0.00 -0.04 1.46 1.58 1ss1A6 LYS 51 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.61 1ss1A6 LYS 51 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.57 1ss1A6 LYS 51 HE2 0.00 -0.04 -0.09 -0.04 2.99 2.83 1ss1A6 LYS 51 HE3 -0.00 0.07 -0.43 -0.04 2.99 2.59 1ss1A6 LEU 52 H 0.04 0.64 0.02 -0.55 8.37 8.52 1ss1A6 LEU 52 HA 0.04 0.01 0.41 -0.75 4.35 4.06 1ss1A6 LEU 52 HB2 0.14 0.24 0.23 -0.04 1.64 2.20 1ss1A6 LEU 52 HB3 0.13 0.02 0.14 -0.04 1.64 1.89 1ss1A6 LEU 52 HG 0.05 -0.03 0.06 -0.04 1.64 1.68 1ss1A6 LEU 52 HD13 0.08 -0.00 0.02 -0.04 0.93 0.98 1ss1A6 LEU 52 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.87 1ss1A6 ASN 53 H 0.03 0.58 -0.13 -0.55 8.53 8.47 1ss1A6 ASN 53 HA 0.03 -0.08 0.29 -0.75 4.76 4.24 1ss1A6 ASN 53 HB2 0.01 -0.04 0.08 -0.04 2.88 2.89 1ss1A6 ASN 53 HB3 -0.01 0.16 0.06 -0.04 2.79 2.96 1ss1A6 ASN 53 HD21 0.01 -0.10 -0.18 -0.04 7.03 6.71 1ss1A6 ASN 53 HD22 -0.01 0.07 -0.30 -0.04 7.74 7.46 1ss1A6 ASP 54 H 0.01 0.18 -0.80 -0.55 8.40 7.23 1ss1A6 ASP 54 HA -0.00 0.29 0.51 -0.75 4.63 4.67 1ss1A6 ASP 54 HB2 -0.00 0.08 0.25 -0.04 2.71 3.00 1ss1A6 ASP 54 HB3 0.00 -0.11 0.04 -0.04 2.70 2.58 1ss1A6 ALA 55 H 0.01 0.38 -0.06 -0.55 8.40 8.19 1ss1A6 ALA 55 HA 0.01 0.05 0.61 -0.75 4.34 4.25 1ss1A6 ALA 55 HB3 0.02 -0.04 0.12 -0.04 1.41 1.47 1ss1A6 GLN 56 H 0.02 0.47 -0.03 -0.55 8.47 8.38 1ss1A6 GLN 56 HA 0.01 0.17 0.90 -0.75 4.36 4.68 1ss1A6 GLN 56 HB2 0.01 -0.05 0.08 -0.04 2.15 2.15 1ss1A6 GLN 56 HB3 0.01 -0.05 0.01 -0.04 2.02 1.95 1ss1A6 GLN 56 HG2 0.03 -0.11 -0.06 -0.04 2.40 2.21 1ss1A6 GLN 56 HG3 0.02 0.37 -0.03 -0.04 2.39 2.72 1ss1A6 GLN 56 HE21 0.02 0.34 -0.41 -0.04 6.97 6.87 1ss1A6 GLN 56 HE22 0.02 -0.10 -0.31 -0.04 7.69 7.25 1ss1A6 ALA 57 H 0.01 0.25 -0.24 -0.55 8.40 7.87 1ss1A6 ALA 57 HA 0.00 0.05 0.77 -0.75 4.34 4.41 1ss1A6 ALA 57 HB3 0.00 -0.07 0.00 -0.04 1.41 1.30 1ss1A6 PRO 58 HA -0.00 0.14 0.47 -0.51 4.44 4.54 1ss1A6 PRO 58 HB2 -0.01 -0.13 0.19 -0.04 2.28 2.28 1ss1A6 PRO 58 HB3 -0.00 0.03 0.09 -0.04 2.02 2.09 1ss1A6 PRO 58 HG2 -0.01 -0.05 0.15 -0.04 2.03 2.08 1ss1A6 PRO 58 HG3 -0.01 0.02 0.11 -0.04 2.03 2.11 1ss1A6 PRO 58 HD2 -0.01 0.21 0.16 -0.04 3.68 3.99 1ss1A6 PRO 58 HD3 -0.00 0.10 0.20 -0.04 3.65 3.90 1ss1A6 LYS 59 H -0.01 0.04 0.08 -0.55 8.42 7.97 1ss1A6 LYS 59 HA -0.02 -0.09 0.38 -0.75 4.32 3.84 1ss1A6 LYS 59 HB2 -0.02 0.01 -0.29 -0.04 1.87 1.53 1ss1A6 LYS 59 HB3 -0.02 0.08 0.07 -0.04 1.79 1.88 1ss1A6 LYS 59 HG2 -0.04 -0.05 0.04 -0.04 1.46 1.38 1ss1A6 LYS 59 HG3 -0.05 0.01 -0.04 -0.04 1.46 1.35 1ss1A6 LYS 59 HD2 -0.02 0.02 -0.17 -0.04 1.69 1.48 1ss1A6 LYS 59 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.55 1ss1A6 LYS 59 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1ss1A6 LYS 59 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.85 1ss1A6 ALA 60 H -0.01 0.06 -0.01 -0.55 8.40 7.89 1ss1A6 ALA 60 HA -0.01 0.34 0.61 -0.75 4.34 4.53 1ss1A6 ALA 60 HB3 -0.00 0.00 0.01 -0.04 1.41 1.38