============================================================================= 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 91.605 -3.036 -0.539 -99.200 -91.000 PHE 16 1.000 93.430 3.755 -5.585 -99.200 -91.000 TRP 17 1.040 91.991 8.871 -4.889 -99.200 -91.000 TRP6 17 1.020 90.630 10.774 -4.592 -99.200 -91.000 HIS 21 0.900 95.979 13.364 -2.810 -99.200 -91.000 PHE 33 1.000 103.415 1.711 1.731 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ss1A22 GLY -1 HA2 -0.03 -0.06 0.13 -0.51 4.01 3.54 1ss1A22 GLY -1 HA3 -0.04 0.00 0.12 -0.51 4.01 3.59 1ss1A22 SER 0 H -0.03 0.16 -0.02 -0.55 8.46 8.03 1ss1A22 SER 0 HA -0.02 -0.00 0.37 -0.75 4.49 4.08 1ss1A22 SER 0 HB2 -0.03 -0.04 -0.28 -0.04 3.95 3.56 1ss1A22 SER 0 HB3 -0.04 0.06 0.29 -0.04 3.93 4.20 1ss1A22 THR 1 H -0.05 0.67 -0.35 -0.55 8.28 8.00 1ss1A22 THR 1 HA -0.06 0.08 0.33 -0.75 4.39 3.98 1ss1A22 THR 1 HB -0.03 0.14 0.14 -0.04 4.32 4.53 1ss1A22 THR 1 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.02 1ss1A22 ALA 2 H -0.07 0.05 0.08 -0.55 8.40 7.91 1ss1A22 ALA 2 HA -0.13 0.16 0.55 -0.75 4.34 4.17 1ss1A22 ALA 2 HB3 -0.07 0.02 0.17 -0.04 1.41 1.49 1ss1A22 ASP 3 H -0.09 0.06 0.12 -0.55 8.40 7.94 1ss1A22 ASP 3 HA -0.08 -0.03 0.32 -0.75 4.63 4.09 1ss1A22 ASP 3 HB2 -0.10 0.12 -0.40 -0.04 2.71 2.29 1ss1A22 ASP 3 HB3 -0.14 0.08 0.20 -0.04 2.70 2.80 1ss1A22 ASN 4 H -0.18 0.12 -0.32 -0.55 8.53 7.61 1ss1A22 ASN 4 HA -0.14 0.07 0.57 -0.75 4.76 4.51 1ss1A22 ASN 4 HB2 -0.45 -0.17 -0.02 -0.04 2.88 2.19 1ss1A22 ASN 4 HB3 -0.30 0.22 -0.03 -0.04 2.79 2.63 1ss1A22 ASN 4 HD21 -0.76 -0.12 -0.48 -0.04 7.03 5.63 1ss1A22 ASN 4 HD22 -0.99 0.05 -0.13 -0.04 7.74 6.63 1ss1A22 LYS 5 H -0.06 0.15 0.10 -0.55 8.42 8.06 1ss1A22 LYS 5 HA 0.01 0.07 0.33 -0.75 4.32 3.97 1ss1A22 LYS 5 HB2 0.03 0.06 0.20 -0.04 1.87 2.11 1ss1A22 LYS 5 HB3 0.09 -0.16 0.15 -0.04 1.79 1.84 1ss1A22 LYS 5 HG2 0.04 -0.03 0.03 -0.04 1.46 1.46 1ss1A22 LYS 5 HG3 0.03 0.02 0.01 -0.04 1.46 1.49 1ss1A22 LYS 5 HD2 0.00 0.03 0.02 -0.04 1.69 1.70 1ss1A22 LYS 5 HD3 0.01 0.02 0.06 -0.04 1.68 1.72 1ss1A22 LYS 5 HE2 0.02 -0.03 0.02 -0.04 2.99 2.95 1ss1A22 LYS 5 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1ss1A22 PHE 6 H 0.29 0.06 -0.02 -0.55 8.34 8.11 1ss1A22 PHE 6 HA 0.01 -0.06 0.30 -0.75 4.62 4.12 1ss1A22 PHE 6 HB2 -0.01 0.23 -0.41 -0.04 3.15 2.92 1ss1A22 PHE 6 HB3 0.01 -0.04 0.14 -0.04 3.06 3.13 1ss1A22 PHE 6 HD2 0.00 -0.09 -0.01 -0.04 7.28 7.14 1ss1A22 PHE 6 HE2 0.02 -0.06 -0.05 -0.04 7.38 7.25 1ss1A22 PHE 6 HZ 0.03 0.34 -0.26 -0.04 7.32 7.39 1ss1A22 ASN 7 H 0.10 0.02 -0.05 -0.55 8.53 8.05 1ss1A22 ASN 7 HA 0.04 0.20 0.28 -0.75 4.76 4.52 1ss1A22 ASN 7 HB2 0.02 -0.09 0.09 -0.04 2.88 2.85 1ss1A22 ASN 7 HB3 0.02 -0.05 0.19 -0.04 2.79 2.91 1ss1A22 ASN 7 HD21 0.05 -0.08 0.08 -0.04 7.03 7.04 1ss1A22 ASN 7 HD22 0.04 0.08 0.03 -0.04 7.74 7.85 1ss1A22 LYS 8 H 0.01 0.17 0.18 -0.55 8.42 8.23 1ss1A22 LYS 8 HA -0.00 0.17 0.42 -0.75 4.32 4.15 1ss1A22 LYS 8 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.88 1ss1A22 LYS 8 HB3 -0.01 0.07 0.08 -0.04 1.79 1.89 1ss1A22 LYS 8 HG2 -0.01 0.07 0.06 -0.04 1.46 1.54 1ss1A22 LYS 8 HG3 -0.00 0.02 0.11 -0.04 1.46 1.55 1ss1A22 LYS 8 HD2 0.00 -0.13 0.14 -0.04 1.69 1.66 1ss1A22 LYS 8 HD3 -0.00 0.06 0.06 -0.04 1.68 1.75 1ss1A22 LYS 8 HE2 0.00 0.05 0.04 -0.04 2.99 3.04 1ss1A22 LYS 8 HE3 0.00 0.05 0.06 -0.04 2.99 3.06 1ss1A22 GLU 9 H -0.00 0.01 -0.25 -0.55 8.60 7.81 1ss1A22 GLU 9 HA -0.01 0.18 0.51 -0.75 4.29 4.21 1ss1A22 GLU 9 HB2 -0.01 -0.07 0.02 -0.04 2.09 1.99 1ss1A22 GLU 9 HB3 -0.02 0.08 -0.01 -0.04 1.99 2.00 1ss1A22 GLU 9 HG2 -0.01 0.06 -0.00 -0.04 2.34 2.35 1ss1A22 GLU 9 HG3 -0.01 0.05 -0.04 -0.04 2.34 2.30 1ss1A22 GLN 10 H -0.03 -0.02 -0.34 -0.55 8.47 7.53 1ss1A22 GLN 10 HA -0.15 0.14 0.52 -0.75 4.36 4.12 1ss1A22 GLN 10 HB2 -0.06 -0.05 0.04 -0.04 2.15 2.04 1ss1A22 GLN 10 HB3 -0.08 -0.08 -0.04 -0.04 2.02 1.77 1ss1A22 GLN 10 HG2 -0.46 -0.01 -0.00 -0.04 2.40 1.88 1ss1A22 GLN 10 HG3 -0.56 0.03 0.04 -0.04 2.39 1.87 1ss1A22 GLN 10 HE21 -0.02 0.03 -0.01 -0.04 6.97 6.93 1ss1A22 GLN 10 HE22 -0.05 -0.07 -0.02 -0.04 7.69 7.50 1ss1A22 GLN 11 H -0.03 0.93 -0.18 -0.55 8.47 8.65 1ss1A22 GLN 11 HA 0.00 0.02 0.38 -0.75 4.36 4.01 1ss1A22 GLN 11 HB2 0.14 0.40 0.22 -0.04 2.15 2.87 1ss1A22 GLN 11 HB3 0.04 -0.02 0.08 -0.04 2.02 2.07 1ss1A22 GLN 11 HG2 0.24 -0.14 0.07 -0.04 2.40 2.53 1ss1A22 GLN 11 HG3 0.14 0.04 0.04 -0.04 2.39 2.57 1ss1A22 GLN 11 HE21 0.01 0.02 -0.60 -0.04 6.97 6.35 1ss1A22 GLN 11 HE22 -0.12 -0.02 -0.08 -0.04 7.69 7.43 1ss1A22 ASN 12 H -0.02 0.19 -0.75 -0.55 8.53 7.41 1ss1A22 ASN 12 HA 0.06 0.00 0.34 -0.75 4.76 4.40 1ss1A22 ASN 12 HB2 0.01 0.13 0.13 -0.04 2.88 3.11 1ss1A22 ASN 12 HB3 -0.01 0.17 0.02 -0.04 2.79 2.94 1ss1A22 ASN 12 HD21 0.06 0.02 0.05 -0.04 7.03 7.12 1ss1A22 ASN 12 HD22 0.10 -0.01 0.01 -0.04 7.74 7.81 1ss1A22 ALA 13 H -0.06 0.41 -0.42 -0.55 8.40 7.78 1ss1A22 ALA 13 HA -0.02 0.01 0.32 -0.75 4.34 3.90 1ss1A22 ALA 13 HB3 -0.11 0.01 0.08 -0.04 1.41 1.35 1ss1A22 PHE 14 H 0.16 0.36 -0.31 -0.55 8.34 8.01 1ss1A22 PHE 14 HA 0.10 0.03 0.33 -0.75 4.62 4.32 1ss1A22 PHE 14 HB2 0.16 0.01 0.09 -0.04 3.15 3.37 1ss1A22 PHE 14 HB3 0.09 0.34 0.22 -0.04 3.06 3.67 1ss1A22 PHE 14 HD2 0.09 -0.01 -0.02 -0.04 7.28 7.30 1ss1A22 PHE 14 HE2 0.07 -0.01 -0.06 -0.04 7.38 7.34 1ss1A22 PHE 14 HZ 0.16 -0.00 -0.05 -0.04 7.32 7.38 1ss1A22 TRP 15 H 0.05 0.33 -0.07 -0.55 7.97 7.73 1ss1A22 TRP 15 HA -0.80 0.06 0.41 -0.75 4.62 3.54 1ss1A22 TRP 15 HB2 -0.23 0.05 0.15 -0.04 3.23 3.17 1ss1A22 TRP 15 HB3 -0.15 0.04 0.03 -0.04 3.23 3.11 1ss1A22 TRP 15 HD1 -0.89 -0.01 -0.02 -0.04 7.22 6.27 1ss1A22 TRP 15 HE1 -0.17 0.01 -0.02 -0.04 10.20 9.98 1ss1A22 TRP 15 HE3 -0.04 0.01 -0.01 -0.04 7.59 7.50 1ss1A22 TRP 15 HZ2 -0.09 0.00 -0.02 -0.04 7.44 7.30 1ss1A22 TRP 15 HZ3 -0.01 -0.01 -0.01 -0.04 7.13 7.06 1ss1A22 TRP 15 HH2 -0.04 -0.01 -0.01 -0.04 7.19 7.09 1ss1A22 GLU 16 H 0.12 0.58 -0.04 -0.55 8.60 8.71 1ss1A22 GLU 16 HA 0.01 -0.01 0.35 -0.75 4.29 3.88 1ss1A22 GLU 16 HB2 0.01 0.08 0.07 -0.04 2.09 2.21 1ss1A22 GLU 16 HB3 -0.02 -0.01 0.06 -0.04 1.99 1.97 1ss1A22 GLU 16 HG2 0.11 -0.01 0.08 -0.04 2.34 2.47 1ss1A22 GLU 16 HG3 0.03 -0.03 -0.06 -0.04 2.34 2.24 1ss1A22 ILE 17 H 0.01 0.19 -0.94 -0.55 8.25 6.95 1ss1A22 ILE 17 HA -0.05 0.03 0.49 -0.75 4.18 3.89 1ss1A22 ILE 17 HB 0.11 0.18 0.21 -0.04 1.89 2.35 1ss1A22 ILE 17 HG12 -0.19 -0.09 -0.13 -0.04 1.49 1.03 1ss1A22 ILE 17 HG13 -0.16 -0.04 -0.09 -0.04 1.21 0.88 1ss1A22 ILE 17 HG23 0.17 -0.05 -0.17 -0.04 0.93 0.83 1ss1A22 ILE 17 HD13 -0.03 -0.07 -0.25 -0.04 0.88 0.49 1ss1A22 LEU 18 H -0.03 0.64 0.13 -0.55 8.37 8.56 1ss1A22 LEU 18 HA 0.05 -0.04 0.44 -0.75 4.35 4.04 1ss1A22 LEU 18 HB2 -0.25 0.06 0.18 -0.04 1.64 1.60 1ss1A22 LEU 18 HB3 -0.13 -0.04 -0.03 -0.04 1.64 1.41 1ss1A22 LEU 18 HG 0.35 -0.04 -0.02 -0.04 1.64 1.89 1ss1A22 LEU 18 HD13 0.12 -0.01 0.03 -0.04 0.93 1.02 1ss1A22 LEU 18 HD23 0.40 0.04 -0.07 -0.04 0.89 1.21 1ss1A22 HIS 19 H -0.09 0.80 -0.14 -0.55 8.41 8.44 1ss1A22 HIS 19 HA -0.27 0.00 0.45 -0.75 4.63 4.06 1ss1A22 HIS 19 HB2 -0.38 0.10 -0.07 -0.04 3.26 2.87 1ss1A22 HIS 19 HB3 -0.20 -0.01 0.05 -0.04 3.20 2.99 1ss1A22 HIS 19 HD2 -0.51 -0.05 -0.07 -0.04 6.97 6.30 1ss1A22 HIS 19 HE1 -0.22 -0.02 -0.00 -0.04 7.75 7.46 1ss1A22 LEU 20 H -0.01 0.36 -0.12 -0.55 8.37 8.06 1ss1A22 LEU 20 HA -0.06 0.01 0.24 -0.75 4.35 3.78 1ss1A22 LEU 20 HB2 0.01 0.15 -0.15 -0.04 1.64 1.61 1ss1A22 LEU 20 HB3 0.01 -0.16 0.09 -0.04 1.64 1.53 1ss1A22 LEU 20 HG -0.04 0.28 0.19 -0.04 1.64 2.03 1ss1A22 LEU 20 HD13 -0.01 -0.06 -0.04 -0.04 0.93 0.78 1ss1A22 LEU 20 HD23 -0.05 -0.03 -0.06 -0.04 0.89 0.70 1ss1A22 PRO 21 HA -0.01 0.05 0.50 -0.51 4.44 4.46 1ss1A22 PRO 21 HB2 -0.09 -0.00 0.19 -0.04 2.28 2.34 1ss1A22 PRO 21 HB3 -0.05 -0.01 0.11 -0.04 2.02 2.03 1ss1A22 PRO 21 HG2 -0.34 -0.03 0.02 -0.04 2.03 1.63 1ss1A22 PRO 21 HG3 -0.16 0.05 -0.02 -0.04 2.03 1.86 1ss1A22 PRO 21 HD2 -0.19 0.06 -0.02 -0.04 3.68 3.49 1ss1A22 PRO 21 HD3 -0.22 -0.08 -0.66 -0.04 3.65 2.64 1ss1A22 ASN 22 H -0.01 0.15 0.49 -0.55 8.53 8.62 1ss1A22 ASN 22 HA -0.01 -0.00 0.33 -0.75 4.76 4.33 1ss1A22 ASN 22 HB2 -0.03 0.19 0.25 -0.04 2.88 3.26 1ss1A22 ASN 22 HB3 -0.01 -0.10 0.29 -0.04 2.79 2.93 1ss1A22 ASN 22 HD21 -0.01 -0.15 -0.18 -0.04 7.03 6.65 1ss1A22 ASN 22 HD22 -0.02 -0.13 -0.09 -0.04 7.74 7.47 1ss1A22 LEU 23 H 0.01 0.35 0.34 -0.55 8.37 8.52 1ss1A22 LEU 23 HA 0.03 0.19 0.94 -0.75 4.35 4.76 1ss1A22 LEU 23 HB2 0.03 -0.00 -0.06 -0.04 1.64 1.57 1ss1A22 LEU 23 HB3 0.04 0.18 0.05 -0.04 1.64 1.87 1ss1A22 LEU 23 HG 0.08 -0.13 -0.04 -0.04 1.64 1.50 1ss1A22 LEU 23 HD13 0.14 0.00 -0.04 -0.04 0.93 0.99 1ss1A22 LEU 23 HD23 0.16 0.01 -0.13 -0.04 0.89 0.89 1ss1A22 ASN 24 H 0.04 0.18 0.11 -0.55 8.53 8.31 1ss1A22 ASN 24 HA 0.02 0.10 0.50 -0.75 4.76 4.63 1ss1A22 ASN 24 HB2 0.02 -0.14 0.11 -0.04 2.88 2.83 1ss1A22 ASN 24 HB3 0.01 0.14 0.14 -0.04 2.79 3.04 1ss1A22 ASN 24 HD21 0.00 0.00 0.02 -0.04 7.03 7.01 1ss1A22 ASN 24 HD22 -0.00 0.06 0.03 -0.04 7.74 7.79 1ss1A22 GLU 25 H 0.02 0.26 0.34 -0.55 8.60 8.67 1ss1A22 GLU 25 HA 0.05 0.19 0.39 -0.75 4.29 4.17 1ss1A22 GLU 25 HB2 0.02 0.17 0.21 -0.04 2.09 2.45 1ss1A22 GLU 25 HB3 0.02 -0.05 0.18 -0.04 1.99 2.10 1ss1A22 GLU 25 HG2 0.03 0.01 0.04 -0.04 2.34 2.38 1ss1A22 GLU 25 HG3 0.04 -0.09 -0.06 -0.04 2.34 2.19 1ss1A22 GLU 26 H 0.03 0.04 -0.55 -0.55 8.60 7.57 1ss1A22 GLU 26 HA 0.03 0.11 0.44 -0.75 4.29 4.12 1ss1A22 GLU 26 HB2 0.01 0.04 0.05 -0.04 2.09 2.14 1ss1A22 GLU 26 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 1ss1A22 GLU 26 HG2 0.01 -0.04 0.02 -0.04 2.34 2.28 1ss1A22 GLU 26 HG3 0.01 0.06 -0.10 -0.04 2.34 2.26 1ss1A22 GLN 27 H 0.04 0.53 -0.29 -0.55 8.47 8.20 1ss1A22 GLN 27 HA -0.06 0.05 0.47 -0.75 4.36 4.06 1ss1A22 GLN 27 HB2 0.03 -0.08 0.17 -0.04 2.15 2.22 1ss1A22 GLN 27 HB3 0.12 0.09 0.01 -0.04 2.02 2.20 1ss1A22 GLN 27 HG2 0.03 0.01 0.00 -0.04 2.40 2.40 1ss1A22 GLN 27 HG3 -0.23 -0.01 -0.00 -0.04 2.39 2.10 1ss1A22 GLN 27 HE21 -0.09 0.02 -0.01 -0.04 6.97 6.85 1ss1A22 GLN 27 HE22 -0.08 0.00 -0.01 -0.04 7.69 7.56 1ss1A22 ARG 28 H 0.11 0.33 -0.19 -0.55 8.46 8.16 1ss1A22 ARG 28 HA 0.35 0.05 0.36 -0.75 4.34 4.34 1ss1A22 ARG 28 HB2 0.13 -0.03 -0.03 -0.04 1.90 1.93 1ss1A22 ARG 28 HB3 0.13 0.29 -0.12 -0.04 1.80 2.06 1ss1A22 ARG 28 HG2 0.10 -0.06 -0.01 -0.04 1.67 1.67 1ss1A22 ARG 28 HG3 0.07 -0.05 0.18 -0.04 1.67 1.83 1ss1A22 ARG 28 HD2 0.04 0.07 -0.05 -0.04 3.22 3.24 1ss1A22 ARG 28 HD3 0.07 0.13 -0.02 -0.04 3.22 3.35 1ss1A22 ASN 29 H 0.09 0.58 -0.09 -0.55 8.53 8.57 1ss1A22 ASN 29 HA 0.12 0.02 0.33 -0.75 4.76 4.46 1ss1A22 ASN 29 HB2 0.07 0.06 0.13 -0.04 2.88 3.10 1ss1A22 ASN 29 HB3 0.04 0.08 0.10 -0.04 2.79 2.97 1ss1A22 ASN 29 HD21 0.03 0.05 -0.24 -0.04 7.03 6.83 1ss1A22 ASN 29 HD22 0.03 -0.01 -0.08 -0.04 7.74 7.63 1ss1A22 GLY 30 H 0.03 0.41 -0.44 -0.55 8.43 7.88 1ss1A22 GLY 30 HA2 0.00 -0.00 0.42 -0.51 4.01 3.92 1ss1A22 GLY 30 HA3 -0.06 0.06 0.30 -0.51 4.01 3.80 1ss1A22 PHE 31 H 0.12 0.50 -0.30 -0.55 8.34 8.10 1ss1A22 PHE 31 HA 0.05 -0.04 0.42 -0.75 4.62 4.29 1ss1A22 PHE 31 HB2 0.06 0.14 0.31 -0.04 3.15 3.61 1ss1A22 PHE 31 HB3 0.07 -0.06 -0.07 -0.04 3.06 2.95 1ss1A22 PHE 31 HD2 0.04 -0.04 -0.11 -0.04 7.28 7.13 1ss1A22 PHE 31 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.31 1ss1A22 PHE 31 HZ 0.02 -0.04 -0.33 -0.04 7.32 6.93 1ss1A22 ILE 32 H 0.25 1.01 0.07 -0.55 8.25 9.02 1ss1A22 ILE 32 HA 0.22 -0.01 0.32 -0.75 4.18 3.96 1ss1A22 ILE 32 HB 0.26 0.01 0.01 -0.04 1.89 2.13 1ss1A22 ILE 32 HG12 0.06 0.03 -0.12 -0.04 1.49 1.42 1ss1A22 ILE 32 HG13 0.11 -0.06 -0.13 -0.04 1.21 1.09 1ss1A22 ILE 32 HG23 0.13 0.03 0.10 -0.04 0.93 1.15 1ss1A22 ILE 32 HD13 0.14 -0.00 -0.02 -0.04 0.88 0.96 1ss1A22 GLN 33 H 0.11 0.56 -0.26 -0.55 8.47 8.33 1ss1A22 GLN 33 HA 0.04 0.04 0.41 -0.75 4.36 4.10 1ss1A22 GLN 33 HB2 0.04 0.10 0.14 -0.04 2.15 2.39 1ss1A22 GLN 33 HB3 0.03 -0.06 0.02 -0.04 2.02 1.97 1ss1A22 GLN 33 HG2 0.05 0.18 0.12 -0.04 2.40 2.70 1ss1A22 GLN 33 HG3 0.03 -0.06 -0.00 -0.04 2.39 2.31 1ss1A22 GLN 33 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1ss1A22 GLN 33 HE22 0.01 0.01 -0.02 -0.04 7.69 7.64 1ss1A22 SER 34 H 0.09 0.52 -0.15 -0.55 8.46 8.38 1ss1A22 SER 34 HA 0.06 -0.02 0.39 -0.75 4.49 4.16 1ss1A22 SER 34 HB2 0.08 0.27 0.23 -0.04 3.95 4.50 1ss1A22 SER 34 HB3 0.12 -0.06 -0.04 -0.04 3.93 3.91 1ss1A22 LEU 35 H 0.17 0.62 -0.29 -0.55 8.37 8.33 1ss1A22 LEU 35 HA 0.17 0.02 0.43 -0.75 4.35 4.22 1ss1A22 LEU 35 HB2 0.17 -0.11 -0.05 -0.04 1.64 1.61 1ss1A22 LEU 35 HB3 0.22 0.10 0.08 -0.04 1.64 2.00 1ss1A22 LEU 35 HG 0.48 0.07 -0.37 -0.04 1.64 1.78 1ss1A22 LEU 35 HD13 0.13 -0.02 -0.01 -0.04 0.93 0.99 1ss1A22 LEU 35 HD23 0.04 -0.02 -0.15 -0.04 0.89 0.72 1ss1A22 LYS 36 H 0.14 0.81 -0.08 -0.55 8.42 8.72 1ss1A22 LYS 36 HA -0.08 -0.07 0.28 -0.75 4.32 3.69 1ss1A22 LYS 36 HB2 0.01 0.05 0.10 -0.04 1.87 1.99 1ss1A22 LYS 36 HB3 -0.00 -0.01 0.20 -0.04 1.79 1.94 1ss1A22 LYS 36 HG2 -0.09 -0.05 -0.13 -0.04 1.46 1.14 1ss1A22 LYS 36 HG3 -0.21 -0.04 -0.05 -0.04 1.46 1.12 1ss1A22 LYS 36 HD2 -0.07 -0.08 -0.03 -0.04 1.69 1.47 1ss1A22 LYS 36 HD3 -0.09 0.00 -0.03 -0.04 1.68 1.53 1ss1A22 LYS 36 HE2 -0.15 0.30 0.15 -0.04 2.99 3.24 1ss1A22 LYS 36 HE3 -0.22 -0.06 0.09 -0.04 2.99 2.76 1ss1A22 ASP 37 H 0.01 0.48 -0.08 -0.55 8.40 8.27 1ss1A22 ASP 37 HA -0.05 0.02 0.39 -0.75 4.63 4.24 1ss1A22 ASP 37 HB2 -0.00 -0.08 -0.01 -0.04 2.71 2.59 1ss1A22 ASP 37 HB3 -0.01 -0.02 0.09 -0.04 2.70 2.72 1ss1A22 ASP 38 H 0.06 0.39 -0.27 -0.55 8.40 8.03 1ss1A22 ASP 38 HA 0.04 0.11 0.85 -0.75 4.63 4.88 1ss1A22 ASP 38 HB2 0.05 0.13 0.15 -0.04 2.71 3.00 1ss1A22 ASP 38 HB3 0.08 -0.15 0.15 -0.04 2.70 2.73 1ss1A22 PRO 39 HA 0.53 0.25 0.54 -0.51 4.44 5.26 1ss1A22 PRO 39 HB2 0.24 -0.09 0.05 -0.04 2.28 2.44 1ss1A22 PRO 39 HB3 0.22 0.10 0.11 -0.04 2.02 2.40 1ss1A22 PRO 39 HG2 0.08 -0.06 0.14 -0.04 2.03 2.15 1ss1A22 PRO 39 HG3 0.04 0.06 0.14 -0.04 2.03 2.23 1ss1A22 PRO 39 HD2 0.05 -0.02 0.34 -0.04 3.68 4.00 1ss1A22 PRO 39 HD3 0.02 0.60 0.25 -0.04 3.65 4.47 1ss1A22 SER 40 H 0.09 0.25 0.00 -0.55 8.46 8.25 1ss1A22 SER 40 HA 0.05 0.09 0.45 -0.75 4.49 4.33 1ss1A22 SER 40 HB2 0.04 0.03 0.03 -0.04 3.95 4.00 1ss1A22 SER 40 HB3 0.04 0.02 0.12 -0.04 3.93 4.07 1ss1A22 GLN 41 H 0.09 0.22 -0.80 -0.55 8.47 7.43 1ss1A22 GLN 41 HA 0.05 0.08 0.59 -0.75 4.36 4.32 1ss1A22 GLN 41 HB2 0.10 0.44 0.03 -0.04 2.15 2.68 1ss1A22 GLN 41 HB3 0.09 -0.08 -0.02 -0.04 2.02 1.97 1ss1A22 GLN 41 HG2 0.05 -0.04 -0.05 -0.04 2.40 2.32 1ss1A22 GLN 41 HG3 0.06 -0.01 -0.04 -0.04 2.39 2.36 1ss1A22 GLN 41 HE21 0.06 -0.06 -0.02 -0.04 6.97 6.90 1ss1A22 GLN 41 HE22 0.06 0.03 -0.04 -0.04 7.69 7.70 1ss1A22 SER 42 H 0.06 0.44 -0.31 -0.55 8.46 8.10 1ss1A22 SER 42 HA -0.04 0.06 0.32 -0.75 4.49 4.08 1ss1A22 SER 42 HB2 -0.17 -0.02 0.08 -0.04 3.95 3.80 1ss1A22 SER 42 HB3 -0.15 0.15 0.19 -0.04 3.93 4.08 1ss1A22 ALA 43 H -0.00 0.16 -0.62 -0.55 8.40 7.39 1ss1A22 ALA 43 HA -0.03 0.10 0.53 -0.75 4.34 4.19 1ss1A22 ALA 43 HB3 -0.00 0.03 0.04 -0.04 1.41 1.43 1ss1A22 ASN 44 H 0.02 0.19 0.03 -0.55 8.53 8.22 1ss1A22 ASN 44 HA 0.02 0.05 0.47 -0.75 4.76 4.55 1ss1A22 ASN 44 HB2 0.05 0.05 0.17 -0.04 2.88 3.11 1ss1A22 ASN 44 HB3 0.06 0.01 0.04 -0.04 2.79 2.86 1ss1A22 ASN 44 HD21 0.03 -0.01 0.14 -0.04 7.03 7.14 1ss1A22 ASN 44 HD22 0.02 0.02 0.03 -0.04 7.74 7.77 1ss1A22 LEU 45 H 0.02 0.71 -0.22 -0.55 8.37 8.34 1ss1A22 LEU 45 HA 0.12 0.08 0.49 -0.75 4.35 4.28 1ss1A22 LEU 45 HB2 0.02 0.01 -0.07 -0.04 1.64 1.55 1ss1A22 LEU 45 HB3 0.00 0.03 -0.13 -0.04 1.64 1.50 1ss1A22 LEU 45 HG 0.13 0.02 -0.24 -0.04 1.64 1.51 1ss1A22 LEU 45 HD13 0.34 -0.02 -0.08 -0.04 0.93 1.14 1ss1A22 LEU 45 HD23 0.15 0.02 -0.17 -0.04 0.89 0.85 1ss1A22 LEU 46 H -0.08 0.48 -0.11 -0.55 8.37 8.12 1ss1A22 LEU 46 HA -0.19 0.06 0.35 -0.75 4.35 3.82 1ss1A22 LEU 46 HB2 -0.09 0.10 0.21 -0.04 1.64 1.82 1ss1A22 LEU 46 HB3 -0.07 0.01 0.16 -0.04 1.64 1.70 1ss1A22 LEU 46 HG -0.07 -0.02 -0.11 -0.04 1.64 1.40 1ss1A22 LEU 46 HD13 -0.08 -0.01 0.02 -0.04 0.93 0.82 1ss1A22 LEU 46 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 1ss1A22 ALA 47 H -0.06 0.45 -0.29 -0.55 8.40 7.95 1ss1A22 ALA 47 HA -0.05 0.07 0.48 -0.75 4.34 4.08 1ss1A22 ALA 47 HB3 -0.02 0.09 0.08 -0.04 1.41 1.53 1ss1A22 GLU 48 H -0.02 0.44 -0.16 -0.55 8.60 8.31 1ss1A22 GLU 48 HA 0.07 -0.00 0.40 -0.75 4.29 4.00 1ss1A22 GLU 48 HB2 0.18 0.23 0.30 -0.04 2.09 2.76 1ss1A22 GLU 48 HB3 0.41 -0.05 0.00 -0.04 1.99 2.31 1ss1A22 GLU 48 HG2 0.14 -0.03 0.06 -0.04 2.34 2.47 1ss1A22 GLU 48 HG3 0.11 -0.06 0.07 -0.04 2.34 2.41 1ss1A22 ALA 49 H -0.43 0.67 -0.22 -0.55 8.40 7.86 1ss1A22 ALA 49 HA 0.07 -0.01 0.45 -0.75 4.34 4.08 1ss1A22 ALA 49 HB3 -1.02 0.05 0.03 -0.04 1.41 0.43 1ss1A22 LYS 50 H -0.15 0.36 -0.35 -0.55 8.42 7.73 1ss1A22 LYS 50 HA -0.07 0.04 0.40 -0.75 4.32 3.94 1ss1A22 LYS 50 HB2 -0.07 0.09 0.33 -0.04 1.87 2.18 1ss1A22 LYS 50 HB3 -0.04 -0.08 -0.01 -0.04 1.79 1.61 1ss1A22 LYS 50 HG2 -0.09 0.08 0.09 -0.04 1.46 1.49 1ss1A22 LYS 50 HG3 -0.06 -0.11 -0.01 -0.04 1.46 1.24 1ss1A22 LYS 50 HD2 -0.05 -0.06 0.00 -0.04 1.69 1.55 1ss1A22 LYS 50 HD3 -0.06 0.00 0.07 -0.04 1.68 1.65 1ss1A22 LYS 50 HE2 -0.07 0.00 0.01 -0.04 2.99 2.89 1ss1A22 LYS 50 HE3 -0.07 0.06 -0.05 -0.04 2.99 2.89 1ss1A22 LYS 51 H -0.02 0.62 -0.15 -0.55 8.42 8.32 1ss1A22 LYS 51 HA -0.00 0.08 0.53 -0.75 4.32 4.18 1ss1A22 LYS 51 HB2 0.02 0.09 0.13 -0.04 1.87 2.07 1ss1A22 LYS 51 HB3 0.02 -0.04 -0.02 -0.04 1.79 1.70 1ss1A22 LYS 51 HG2 0.00 -0.03 0.00 -0.04 1.46 1.39 1ss1A22 LYS 51 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.36 1ss1A22 LYS 51 HD2 0.00 0.11 -0.13 -0.04 1.69 1.63 1ss1A22 LYS 51 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 1ss1A22 LYS 51 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.89 1ss1A22 LYS 51 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.92 1ss1A22 LEU 52 H 0.05 0.57 -0.08 -0.55 8.37 8.36 1ss1A22 LEU 52 HA 0.05 0.00 0.41 -0.75 4.35 4.05 1ss1A22 LEU 52 HB2 0.18 0.37 0.25 -0.04 1.64 2.40 1ss1A22 LEU 52 HB3 0.15 0.01 0.08 -0.04 1.64 1.83 1ss1A22 LEU 52 HG 0.08 -0.01 0.05 -0.04 1.64 1.72 1ss1A22 LEU 52 HD13 0.12 -0.01 -0.02 -0.04 0.93 0.98 1ss1A22 LEU 52 HD23 0.05 -0.01 -0.05 -0.04 0.89 0.83 1ss1A22 ASN 53 H 0.04 0.59 -0.17 -0.55 8.53 8.44 1ss1A22 ASN 53 HA 0.02 0.00 0.25 -0.75 4.76 4.28 1ss1A22 ASN 53 HB2 0.01 -0.00 0.01 -0.04 2.88 2.86 1ss1A22 ASN 53 HB3 -0.01 0.14 -0.01 -0.04 2.79 2.86 1ss1A22 ASN 53 HD21 -0.04 -0.00 -0.15 -0.04 7.03 6.79 1ss1A22 ASN 53 HD22 -0.05 0.12 -0.37 -0.04 7.74 7.40 1ss1A22 ASP 54 H 0.00 0.23 -0.72 -0.55 8.40 7.36 1ss1A22 ASP 54 HA -0.01 0.06 0.52 -0.75 4.63 4.45 1ss1A22 ASP 54 HB2 -0.00 0.15 0.21 -0.04 2.71 3.02 1ss1A22 ASP 54 HB3 -0.01 -0.08 0.04 -0.04 2.70 2.62 1ss1A22 ALA 55 H 0.01 0.41 -0.12 -0.55 8.40 8.16 1ss1A22 ALA 55 HA 0.01 0.05 0.63 -0.75 4.34 4.27 1ss1A22 ALA 55 HB3 0.02 -0.02 0.08 -0.04 1.41 1.45 1ss1A22 GLN 56 H 0.02 0.68 0.09 -0.55 8.47 8.72 1ss1A22 GLN 56 HA 0.01 0.14 0.81 -0.75 4.36 4.57 1ss1A22 GLN 56 HB2 0.01 -0.06 0.06 -0.04 2.15 2.12 1ss1A22 GLN 56 HB3 0.02 0.02 0.05 -0.04 2.02 2.07 1ss1A22 GLN 56 HG2 0.01 0.10 -0.03 -0.04 2.40 2.44 1ss1A22 GLN 56 HG3 0.02 -0.13 0.04 -0.04 2.39 2.28 1ss1A22 GLN 56 HE21 0.01 0.32 -0.28 -0.04 6.97 6.99 1ss1A22 GLN 56 HE22 0.03 -0.19 0.01 -0.04 7.69 7.50 1ss1A22 ALA 57 H 0.00 0.11 -0.29 -0.55 8.40 7.67 1ss1A22 ALA 57 HA -0.00 0.29 0.51 -0.75 4.34 4.38 1ss1A22 ALA 57 HB3 -0.01 -0.05 0.12 -0.04 1.41 1.43 1ss1A22 PRO 58 HA -0.00 0.02 0.61 -0.51 4.44 4.56 1ss1A22 PRO 58 HB2 -0.00 -0.02 -0.05 -0.04 2.28 2.16 1ss1A22 PRO 58 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 1ss1A22 PRO 58 HG2 -0.00 -0.07 0.06 -0.04 2.03 1.97 1ss1A22 PRO 58 HG3 0.00 -0.08 0.01 -0.04 2.03 1.93 1ss1A22 PRO 58 HD2 -0.00 -0.06 0.33 -0.04 3.68 3.91 1ss1A22 PRO 58 HD3 0.00 0.26 0.18 -0.04 3.65 4.05 1ss1A22 LYS 59 H -0.00 0.11 0.16 -0.55 8.42 8.13 1ss1A22 LYS 59 HA -0.01 0.05 0.41 -0.75 4.32 4.01 1ss1A22 LYS 59 HB2 -0.00 -0.04 0.18 -0.04 1.87 1.97 1ss1A22 LYS 59 HB3 -0.01 -0.03 0.03 -0.04 1.79 1.75 1ss1A22 LYS 59 HG2 -0.01 0.08 0.11 -0.04 1.46 1.61 1ss1A22 LYS 59 HG3 -0.01 -0.03 0.07 -0.04 1.46 1.46 1ss1A22 LYS 59 HD2 -0.01 -0.00 0.02 -0.04 1.69 1.66 1ss1A22 LYS 59 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 1ss1A22 LYS 59 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1ss1A22 LYS 59 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 1ss1A22 ALA 60 H -0.01 0.26 0.16 -0.55 8.40 8.26 1ss1A22 ALA 60 HA -0.01 0.14 0.50 -0.75 4.34 4.23 1ss1A22 ALA 60 HB3 -0.01 0.02 -0.10 -0.04 1.41 1.29