============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 9 0.900 181.182 -36.713 9.588 -99.200 -91.000 TYR 12 0.840 192.938 -47.751 7.043 -99.200 -91.000 PHE 15 1.000 194.786 -53.191 13.428 -99.200 -91.000 TRP 20 1.040 196.959 -53.988 17.608 -99.200 -91.000 TRP6 20 1.020 196.875 -52.508 19.453 -99.200 -91.000 TRP 23 1.040 199.592 -57.658 18.309 -99.200 -91.000 TRP6 23 1.020 198.234 -58.786 19.888 -99.200 -91.000 TYR 30 0.840 189.811 -50.506 13.282 -99.200 -91.000 TYR 34 0.840 184.941 -38.527 12.576 -99.200 -91.000 PHE 41 1.000 162.878 -29.838 17.600 -99.200 -91.000 HIS 46 0.900 157.734 -42.725 15.862 -99.200 -91.000 HIS 52 0.900 166.648 -37.341 27.638 -99.200 -91.000 HIS 60 0.900 170.662 -25.653 23.602 -99.200 -91.000 TYR 66 0.840 170.353 -25.012 35.040 -99.200 -91.000 TYR 84 0.840 196.504 -62.299 18.467 -99.200 -91.000 PHE 85 1.000 203.183 -65.348 13.749 -99.200 -91.000 TYR 96 0.840 190.534 -57.335 19.233 -99.200 -91.000 HIS 107 0.900 171.170 -42.189 20.262 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r53A1 LYS 26 HA 0.01 -0.08 0.20 -0.75 4.32 3.70 2r53A1 LYS 26 HB2 0.01 -0.05 -0.07 -0.04 1.87 1.72 2r53A1 LYS 26 HB3 0.01 -0.08 0.02 -0.04 1.79 1.70 2r53A1 LYS 26 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 2r53A1 LYS 26 HG3 0.02 0.06 0.02 -0.04 1.46 1.52 2r53A1 LYS 26 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 2r53A1 LYS 26 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2r53A1 LYS 26 HE2 0.02 0.00 -0.00 -0.04 2.99 2.96 2r53A1 LYS 26 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 2r53A1 ARG 27 H 0.00 0.06 0.09 -0.55 8.46 8.06 2r53A1 ARG 27 HA 0.00 0.19 0.48 -0.75 4.34 4.26 2r53A1 ARG 27 HB2 -0.00 -0.08 0.18 -0.04 1.90 1.95 2r53A1 ARG 27 HB3 -0.01 0.05 -0.00 -0.04 1.80 1.80 2r53A1 ARG 27 HG2 0.00 0.04 0.00 -0.04 1.67 1.67 2r53A1 ARG 27 HG3 -0.00 -0.01 0.06 -0.04 1.67 1.67 2r53A1 ARG 27 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 2r53A1 ARG 27 HD3 -0.00 0.02 0.01 -0.04 3.22 3.21 2r53A1 LEU 28 H -0.01 0.05 0.04 -0.55 8.37 7.90 2r53A1 LEU 28 HA -0.02 0.35 0.94 -0.75 4.35 4.87 2r53A1 LEU 28 HB2 -0.02 -0.09 0.05 -0.04 1.64 1.54 2r53A1 LEU 28 HB3 -0.03 0.02 0.07 -0.04 1.64 1.66 2r53A1 LEU 28 HG -0.09 0.05 0.07 -0.04 1.64 1.63 2r53A1 LEU 28 HD13 -0.05 0.02 -0.03 -0.04 0.93 0.82 2r53A1 LEU 28 HD23 -0.05 -0.01 0.00 -0.04 0.89 0.79 2r53A1 LYS 29 H 0.01 0.09 -0.31 -0.55 8.42 7.66 2r53A1 LYS 29 HA 0.03 0.16 0.66 -0.75 4.32 4.42 2r53A1 LYS 29 HB2 0.01 -0.08 -0.03 -0.04 1.87 1.74 2r53A1 LYS 29 HB3 0.01 0.06 -0.07 -0.04 1.79 1.76 2r53A1 LYS 29 HG2 0.02 -0.03 0.09 -0.04 1.46 1.50 2r53A1 LYS 29 HG3 0.02 -0.00 0.06 -0.04 1.46 1.50 2r53A1 LYS 29 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.62 2r53A1 LYS 29 HD3 0.01 0.05 -0.04 -0.04 1.68 1.66 2r53A1 LYS 29 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2r53A1 LYS 29 HE3 0.01 -0.02 0.00 -0.04 2.99 2.95 2r53A1 ALA 30 H 0.01 0.05 -0.32 -0.55 8.40 7.59 2r53A1 ALA 30 HA 0.01 0.16 0.60 -0.75 4.34 4.35 2r53A1 ALA 30 HB3 0.00 0.05 0.04 -0.04 1.41 1.46 2r53A1 CYS 31 H -0.01 0.25 0.01 -0.55 8.50 8.21 2r53A1 CYS 31 HA 0.01 0.14 0.19 -0.75 4.58 4.17 2r53A1 CYS 31 HB2 -0.03 0.08 -0.22 -0.04 2.97 2.75 2r53A1 CYS 31 HB3 -0.03 -0.06 -0.01 -0.04 2.97 2.83 2r53A1 ARG 32 H 0.07 0.58 0.34 -0.55 8.46 8.90 2r53A1 ARG 32 HA 0.01 0.02 0.57 -0.75 4.34 4.18 2r53A1 ARG 32 HB2 -0.03 -0.12 0.16 -0.04 1.90 1.87 2r53A1 ARG 32 HB3 -0.00 0.11 -0.23 -0.04 1.80 1.63 2r53A1 ARG 32 HG2 0.10 0.16 -0.03 -0.04 1.67 1.86 2r53A1 ARG 32 HG3 -0.09 0.04 -0.32 -0.04 1.67 1.26 2r53A1 ARG 32 HD2 -0.12 -0.08 0.01 -0.04 3.22 2.98 2r53A1 ARG 32 HD3 -0.05 -0.01 -0.03 -0.04 3.22 3.09 2r53A1 LYS 33 H -0.01 0.10 0.15 -0.55 8.42 8.11 2r53A1 LYS 33 HA 0.01 0.14 0.56 -0.75 4.32 4.27 2r53A1 LYS 33 HB2 -0.01 -0.10 -0.13 -0.04 1.87 1.59 2r53A1 LYS 33 HB3 -0.03 -0.01 0.07 -0.04 1.79 1.78 2r53A1 LYS 33 HG2 -0.06 0.02 -0.31 -0.04 1.46 1.07 2r53A1 LYS 33 HG3 -0.02 -0.03 -0.16 -0.04 1.46 1.21 2r53A1 LYS 33 HD2 -0.01 0.15 -0.04 -0.04 1.69 1.75 2r53A1 LYS 33 HD3 -0.01 0.20 -0.12 -0.04 1.68 1.71 2r53A1 LYS 33 HE2 -0.04 -0.03 -0.06 -0.04 2.99 2.82 2r53A1 LYS 33 HE3 -0.04 -0.08 -0.21 -0.04 2.99 2.61 2r53A1 HIS 34 H -0.15 0.64 0.38 -0.55 8.41 8.74 2r53A1 HIS 34 HA -0.22 0.14 0.88 -0.75 4.63 4.67 2r53A1 HIS 34 HB2 -1.40 0.02 -0.01 -0.04 3.26 1.83 2r53A1 HIS 34 HB3 -0.51 -0.00 -0.01 -0.04 3.20 2.64 2r53A1 HIS 34 HD2 -0.06 -0.04 -0.05 -0.04 6.97 6.77 2r53A1 HIS 34 HE1 -0.04 0.17 -0.14 -0.04 7.75 7.69 2r53A1 GLU 35 H -0.11 0.14 0.13 -0.55 8.60 8.22 2r53A1 GLU 35 HA -0.05 0.07 0.51 -0.75 4.29 4.07 2r53A1 GLU 35 HB2 -0.02 0.01 0.09 -0.04 2.09 2.12 2r53A1 GLU 35 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.91 2r53A1 GLU 35 HG2 -0.07 0.01 0.07 -0.04 2.34 2.31 2r53A1 GLU 35 HG3 -0.04 0.01 0.03 -0.04 2.34 2.29 2r53A1 LEU 36 H 0.00 0.17 0.16 -0.55 8.37 8.16 2r53A1 LEU 36 HA 0.08 0.12 0.61 -0.75 4.35 4.40 2r53A1 LEU 36 HB2 0.34 0.16 -0.21 -0.04 1.64 1.89 2r53A1 LEU 36 HB3 0.13 -0.09 0.02 -0.04 1.64 1.66 2r53A1 LEU 36 HG -0.05 -0.05 -0.43 -0.04 1.64 1.08 2r53A1 LEU 36 HD13 0.06 -0.01 0.03 -0.04 0.93 0.96 2r53A1 LEU 36 HD23 0.01 0.03 -0.11 -0.04 0.89 0.79 2r53A1 TYR 37 H 0.09 0.22 0.14 -0.55 8.29 8.18 2r53A1 TYR 37 HA -0.20 0.14 0.90 -0.75 4.56 4.65 2r53A1 TYR 37 HB2 -0.08 -0.02 -0.01 -0.04 3.06 2.91 2r53A1 TYR 37 HB3 -0.09 0.02 0.08 -0.04 2.98 2.95 2r53A1 TYR 37 HD2 -0.10 -0.02 -0.25 -0.04 7.15 6.73 2r53A1 TYR 37 HE2 -0.08 -0.00 -0.22 -0.04 6.85 6.50 2r53A1 VAL 38 H -1.04 0.75 0.43 -0.55 8.24 7.83 2r53A1 VAL 38 HA -0.34 0.19 1.03 -0.75 4.13 4.27 2r53A1 VAL 38 HB -1.00 0.01 0.15 -0.04 2.12 1.24 2r53A1 VAL 38 HG13 -0.31 -0.00 -0.20 -0.04 0.97 0.41 2r53A1 VAL 38 HG23 -0.33 0.01 -0.12 -0.04 0.95 0.47 2r53A1 SER 39 H -0.23 0.21 0.18 -0.55 8.46 8.08 2r53A1 SER 39 HA -0.35 0.18 0.99 -0.75 4.49 4.55 2r53A1 SER 39 HB2 0.04 0.08 0.06 -0.04 3.95 4.09 2r53A1 SER 39 HB3 -0.04 0.03 0.19 -0.04 3.93 4.06 2r53A1 PHE 40 H -0.31 0.64 0.29 -0.55 8.34 8.42 2r53A1 PHE 40 HA -0.40 0.10 0.33 -0.75 4.62 3.90 2r53A1 PHE 40 HB2 0.07 0.14 0.03 -0.04 3.15 3.34 2r53A1 PHE 40 HB3 0.01 -0.08 -0.01 -0.04 3.06 2.94 2r53A1 PHE 40 HD2 -0.32 0.03 -0.15 -0.04 7.28 6.80 2r53A1 PHE 40 HE2 -0.06 0.05 -0.22 -0.04 7.38 7.11 2r53A1 PHE 40 HZ -0.07 0.02 -0.20 -0.04 7.32 7.04 2r53A1 GLN 41 H 0.10 0.19 -0.27 -0.55 8.47 7.94 2r53A1 GLN 41 HA 0.18 -0.02 0.38 -0.75 4.36 4.15 2r53A1 GLN 41 HB2 0.12 0.06 0.09 -0.04 2.15 2.38 2r53A1 GLN 41 HB3 0.07 0.01 0.02 -0.04 2.02 2.08 2r53A1 GLN 41 HG2 0.08 0.03 -0.05 -0.04 2.40 2.42 2r53A1 GLN 41 HG3 0.11 -0.02 0.08 -0.04 2.39 2.52 2r53A1 GLN 41 HE21 0.05 0.02 -0.01 -0.04 6.97 6.99 2r53A1 GLN 41 HE22 0.05 0.00 -0.03 -0.04 7.69 7.67 2r53A1 ASP 42 H -0.01 0.29 -0.25 -0.55 8.40 7.88 2r53A1 ASP 42 HA 0.01 0.12 0.51 -0.75 4.63 4.52 2r53A1 ASP 42 HB2 -0.08 0.09 0.12 -0.04 2.71 2.81 2r53A1 ASP 42 HB3 -0.04 0.03 0.13 -0.04 2.70 2.78 2r53A1 LEU 43 H -0.04 0.18 -0.52 -0.55 8.37 7.44 2r53A1 LEU 43 HA -0.05 0.18 0.76 -0.75 4.35 4.48 2r53A1 LEU 43 HB2 -0.58 0.00 0.10 -0.04 1.64 1.13 2r53A1 LEU 43 HB3 -0.95 -0.01 -0.03 -0.04 1.64 0.61 2r53A1 LEU 43 HG -0.25 0.03 -0.02 -0.04 1.64 1.36 2r53A1 LEU 43 HD13 -0.18 0.04 -0.23 -0.04 0.93 0.52 2r53A1 LEU 43 HD23 -0.50 -0.01 -0.09 -0.04 0.89 0.24 2r53A1 GLY 44 H 0.19 0.18 0.00 -0.55 8.43 8.25 2r53A1 GLY 44 HA2 0.19 0.03 0.33 -0.51 4.01 4.05 2r53A1 GLY 44 HA3 0.27 0.24 0.90 -0.51 4.01 4.92 2r53A1 TRP 45 H 0.58 0.49 0.07 -0.55 7.97 8.57 2r53A1 TRP 45 HA 0.01 0.19 0.69 -0.75 4.62 4.75 2r53A1 TRP 45 HB2 0.26 -0.04 -0.02 -0.04 3.23 3.39 2r53A1 TRP 45 HB3 0.33 -0.04 0.16 -0.04 3.23 3.64 2r53A1 TRP 45 HD1 -0.31 -0.00 -0.07 -0.04 7.22 6.80 2r53A1 TRP 45 HE1 -0.13 0.02 -0.09 -0.04 10.20 9.95 2r53A1 TRP 45 HE3 -0.02 -0.37 -0.97 -0.04 7.59 6.19 2r53A1 TRP 45 HZ2 -0.12 0.00 -0.08 -0.04 7.44 7.21 2r53A1 TRP 45 HZ3 -0.07 0.28 -0.17 -0.04 7.13 7.13 2r53A1 TRP 45 HH2 -0.08 0.02 -0.06 -0.04 7.19 7.03 2r53A1 GLN 46 H 0.28 0.13 -0.53 -0.55 8.47 7.81 2r53A1 GLN 46 HA 0.24 0.05 0.35 -0.75 4.36 4.24 2r53A1 GLN 46 HB2 0.15 0.01 0.10 -0.04 2.15 2.36 2r53A1 GLN 46 HB3 0.13 0.02 0.02 -0.04 2.02 2.15 2r53A1 GLN 46 HG2 0.10 0.02 -0.16 -0.04 2.40 2.32 2r53A1 GLN 46 HG3 0.13 0.02 0.03 -0.04 2.39 2.52 2r53A1 GLN 46 HE21 0.06 0.00 0.00 -0.04 6.97 6.99 2r53A1 GLN 46 HE22 0.07 0.01 -0.01 -0.04 7.69 7.72 2r53A1 ASP 47 H 0.20 0.03 -0.17 -0.55 8.40 7.92 2r53A1 ASP 47 HA 0.18 0.34 1.11 -0.75 4.63 5.50 2r53A1 ASP 47 HB2 0.11 -0.03 0.01 -0.04 2.71 2.76 2r53A1 ASP 47 HB3 0.12 0.03 0.05 -0.04 2.70 2.85 2r53A1 TRP 48 H 0.50 0.01 -0.06 -0.55 7.97 7.88 2r53A1 TRP 48 HA 0.14 0.23 0.84 -0.75 4.62 5.08 2r53A1 TRP 48 HB2 0.03 0.16 0.15 -0.04 3.23 3.52 2r53A1 TRP 48 HB3 -0.05 -0.07 0.05 -0.04 3.23 3.12 2r53A1 TRP 48 HD1 -0.03 0.02 0.03 -0.04 7.22 7.21 2r53A1 TRP 48 HE1 -1.28 -0.03 -0.06 -0.04 10.20 8.79 2r53A1 TRP 48 HE3 -0.13 0.09 0.04 -0.04 7.59 7.55 2r53A1 TRP 48 HZ2 -0.77 -0.00 -0.09 -0.04 7.44 6.54 2r53A1 TRP 48 HZ3 -0.44 -0.03 -0.05 -0.04 7.13 6.57 2r53A1 TRP 48 HH2 -0.61 -0.01 -0.07 -0.04 7.19 6.46 2r53A1 ILE 49 H 0.36 0.22 -0.11 -0.55 8.25 8.18 2r53A1 ILE 49 HA -0.28 0.08 0.78 -0.75 4.18 4.01 2r53A1 ILE 49 HB 0.27 -0.08 0.06 -0.04 1.89 2.10 2r53A1 ILE 49 HG12 0.16 0.08 -0.08 -0.04 1.49 1.61 2r53A1 ILE 49 HG13 0.07 -0.03 -0.23 -0.04 1.21 0.99 2r53A1 ILE 49 HG23 0.30 0.02 -0.08 -0.04 0.93 1.14 2r53A1 ILE 49 HD13 -0.15 -0.01 -0.09 -0.04 0.88 0.58 2r53A1 ILE 50 H -0.08 0.61 0.47 -0.55 8.25 8.70 2r53A1 ILE 50 HA 0.05 0.14 0.79 -0.75 4.18 4.41 2r53A1 ILE 50 HB -0.16 0.13 0.04 -0.04 1.89 1.86 2r53A1 ILE 50 HG12 -0.08 0.02 -0.09 -0.04 1.49 1.30 2r53A1 ILE 50 HG13 -0.18 -0.03 -0.19 -0.04 1.21 0.77 2r53A1 ILE 50 HG23 -0.07 -0.02 -0.13 -0.04 0.93 0.67 2r53A1 ILE 50 HD13 -1.03 -0.01 -0.20 -0.04 0.88 -0.40 2r53A1 ALA 51 H 0.00 0.38 0.34 -0.55 8.40 8.58 2r53A1 ALA 51 HA 0.13 0.00 0.30 -0.75 4.34 4.02 2r53A1 ALA 51 HB3 0.04 0.04 0.01 -0.04 1.41 1.46 2r53A1 PRO 52 HA 0.14 0.10 0.40 -0.51 4.44 4.57 2r53A1 PRO 52 HB2 0.16 -0.05 0.26 -0.04 2.28 2.61 2r53A1 PRO 52 HB3 0.13 0.04 0.20 -0.04 2.02 2.35 2r53A1 PRO 52 HG2 0.39 -0.00 0.03 -0.04 2.03 2.40 2r53A1 PRO 52 HG3 0.18 0.05 0.16 -0.04 2.03 2.39 2r53A1 PRO 52 HD2 0.20 0.13 0.62 -0.04 3.68 4.59 2r53A1 PRO 52 HD3 0.12 0.11 0.21 -0.04 3.65 4.05 2r53A1 LYS 53 H 0.16 0.15 0.19 -0.55 8.42 8.36 2r53A1 LYS 53 HA 0.35 0.23 0.75 -0.75 4.32 4.89 2r53A1 LYS 53 HB2 0.13 -0.01 0.07 -0.04 1.87 2.02 2r53A1 LYS 53 HB3 0.15 -0.04 0.14 -0.04 1.79 1.99 2r53A1 LYS 53 HG2 0.13 -0.05 -0.01 -0.04 1.46 1.49 2r53A1 LYS 53 HG3 0.11 0.01 0.03 -0.04 1.46 1.56 2r53A1 LYS 53 HD2 0.16 -0.05 0.00 -0.04 1.69 1.76 2r53A1 LYS 53 HD3 0.19 0.07 -0.21 -0.04 1.68 1.69 2r53A1 LYS 53 HE2 0.10 0.01 0.00 -0.04 2.99 3.06 2r53A1 LYS 53 HE3 0.10 -0.06 0.01 -0.04 2.99 2.99 2r53A1 GLY 54 H 0.02 0.24 0.08 -0.55 8.43 8.22 2r53A1 GLY 54 HA2 -1.11 0.03 0.50 -0.51 4.01 2.92 2r53A1 GLY 54 HA3 -0.44 0.04 0.47 -0.51 4.01 3.58 2r53A1 TYR 55 H -1.03 0.63 0.38 -0.55 8.29 7.72 2r53A1 TYR 55 HA -0.12 0.09 0.57 -0.75 4.56 4.35 2r53A1 TYR 55 HB2 -0.07 0.02 0.05 -0.04 3.06 3.02 2r53A1 TYR 55 HB3 -0.12 0.09 -0.18 -0.04 2.98 2.72 2r53A1 TYR 55 HD2 -0.42 -0.01 -0.32 -0.04 7.15 6.36 2r53A1 TYR 55 HE2 -0.13 0.17 -0.08 -0.04 6.85 6.77 2r53A1 ALA 56 H 0.08 0.19 0.12 -0.55 8.40 8.25 2r53A1 ALA 56 HA -0.13 0.10 0.80 -0.75 4.34 4.36 2r53A1 ALA 56 HB3 0.08 0.00 0.12 -0.04 1.41 1.57 2r53A1 ALA 57 H -0.46 0.22 0.35 -0.55 8.40 7.97 2r53A1 ALA 57 HA 0.11 0.13 0.65 -0.75 4.34 4.47 2r53A1 ALA 57 HB3 -0.23 -0.01 0.14 -0.04 1.41 1.27 2r53A1 ASN 58 H -0.04 0.31 0.20 -0.55 8.53 8.45 2r53A1 ASN 58 HA 0.00 -0.06 0.41 -0.75 4.76 4.36 2r53A1 ASN 58 HB2 0.02 0.17 0.27 -0.04 2.88 3.29 2r53A1 ASN 58 HB3 -0.03 -0.00 0.24 -0.04 2.79 2.95 2r53A1 ASN 58 HD21 0.02 -0.13 -0.06 -0.04 7.03 6.81 2r53A1 ASN 58 HD22 0.02 0.44 0.00 -0.04 7.74 8.17 2r53A1 TYR 59 H -0.13 0.40 0.30 -0.55 8.29 8.32 2r53A1 TYR 59 HA -0.01 0.05 0.37 -0.75 4.56 4.21 2r53A1 TYR 59 HB2 -0.05 0.01 0.11 -0.04 3.06 3.09 2r53A1 TYR 59 HB3 -0.04 0.21 -0.10 -0.04 2.98 3.00 2r53A1 TYR 59 HD2 -0.09 0.08 -0.47 -0.04 7.15 6.63 2r53A1 TYR 59 HE2 -0.19 0.00 -0.17 -0.04 6.85 6.45 2r53A1 CYS 60 H 0.13 0.17 0.13 -0.55 8.50 8.38 2r53A1 CYS 60 HA -0.00 0.26 0.83 -0.75 4.58 4.91 2r53A1 CYS 60 HB2 0.02 0.10 -0.06 -0.04 2.97 2.99 2r53A1 CYS 60 HB3 -0.01 -0.00 -0.31 -0.04 2.97 2.61 2r53A1 ASP 61 H -0.04 0.57 0.28 -0.55 8.40 8.67 2r53A1 ASP 61 HA -0.03 0.08 0.51 -0.75 4.63 4.43 2r53A1 ASP 61 HB2 0.03 0.05 -0.39 -0.04 2.71 2.36 2r53A1 ASP 61 HB3 -0.57 0.02 -0.13 -0.04 2.70 1.98 2r53A1 GLY 62 H -0.02 0.09 0.06 -0.55 8.43 8.01 2r53A1 GLY 62 HA2 0.03 0.04 0.25 -0.51 4.01 3.82 2r53A1 GLY 62 HA3 0.04 0.29 0.48 -0.51 4.01 4.31 2r53A1 GLU 63 H 0.00 0.39 0.17 -0.55 8.60 8.62 2r53A1 GLU 63 HA -0.03 0.07 0.53 -0.75 4.29 4.10 2r53A1 GLU 63 HB2 -0.00 0.07 0.10 -0.04 2.09 2.22 2r53A1 GLU 63 HB3 -0.02 0.04 -0.11 -0.04 1.99 1.86 2r53A1 GLU 63 HG2 -0.02 0.02 0.03 -0.04 2.34 2.32 2r53A1 GLU 63 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.26 2r53A1 CYS 64 H -0.06 0.22 0.14 -0.55 8.50 8.24 2r53A1 CYS 64 HA -0.06 0.12 0.84 -0.75 4.58 4.72 2r53A1 CYS 64 HB2 -0.08 0.20 0.07 -0.04 2.97 3.11 2r53A1 CYS 64 HB3 -0.09 -0.06 -0.10 -0.04 2.97 2.67 2r53A1 SER 65 H -0.07 0.41 0.10 -0.55 8.46 8.35 2r53A1 SER 65 HA -0.23 0.03 0.44 -0.75 4.49 3.97 2r53A1 SER 65 HB2 -0.02 -0.05 0.10 -0.04 3.95 3.94 2r53A1 SER 65 HB3 -0.05 0.11 -0.15 -0.04 3.93 3.80 2r53A1 PHE 66 H -0.16 0.09 0.09 -0.55 8.34 7.81 2r53A1 PHE 66 HA 0.01 -0.12 0.27 -0.75 4.62 4.03 2r53A1 PHE 66 HB2 0.02 0.04 0.09 -0.04 3.15 3.25 2r53A1 PHE 66 HB3 0.01 0.01 0.05 -0.04 3.06 3.10 2r53A1 PHE 66 HD2 0.02 -0.05 0.05 -0.04 7.28 7.26 2r53A1 PHE 66 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.32 2r53A1 PHE 66 HZ 0.01 0.04 0.00 -0.04 7.32 7.33 2r53A1 PRO 67 HA 0.29 -0.08 0.44 -0.51 4.44 4.58 2r53A1 PRO 67 HB2 0.08 0.01 -0.02 -0.04 2.28 2.30 2r53A1 PRO 67 HB3 0.08 -0.00 0.09 -0.04 2.02 2.15 2r53A1 PRO 67 HG2 0.05 0.04 0.11 -0.04 2.03 2.19 2r53A1 PRO 67 HG3 0.05 0.01 0.08 -0.04 2.03 2.13 2r53A1 PRO 67 HD2 0.06 0.20 0.27 -0.04 3.68 4.17 2r53A1 PRO 67 HD3 0.07 0.06 0.23 -0.04 3.65 3.97 2r53A1 LEU 68 H 0.27 0.17 0.18 -0.55 8.37 8.45 2r53A1 LEU 68 HA 0.05 0.23 0.81 -0.75 4.35 4.69 2r53A1 LEU 68 HB2 0.15 -0.04 -0.04 -0.04 1.64 1.67 2r53A1 LEU 68 HB3 0.02 -0.05 -0.09 -0.04 1.64 1.48 2r53A1 LEU 68 HG -0.12 0.02 -0.70 -0.04 1.64 0.80 2r53A1 LEU 68 HD13 -0.39 -0.01 -0.24 -0.04 0.93 0.25 2r53A1 LEU 68 HD23 -0.07 0.02 -0.09 -0.04 0.89 0.71 2r53A1 ASN 69 H 0.04 0.23 0.04 -0.55 8.53 8.30 2r53A1 ASN 69 HA 0.07 0.17 0.87 -0.75 4.76 5.11 2r53A1 ASN 69 HB2 0.06 0.11 -0.14 -0.04 2.88 2.87 2r53A1 ASN 69 HB3 0.05 -0.03 0.09 -0.04 2.79 2.86 2r53A1 ASN 69 HD21 0.09 0.04 -0.04 -0.04 7.03 7.07 2r53A1 ASN 69 HD22 0.06 0.06 -0.04 -0.04 7.74 7.78 2r53A1 ALA 70 H -0.01 0.19 0.02 -0.55 8.40 8.06 2r53A1 ALA 70 HA -0.03 0.22 0.08 -0.75 4.34 3.85 2r53A1 ALA 70 HB3 -0.18 -0.01 -0.07 -0.04 1.41 1.11 2r53A1 HIS 71 H 0.01 -0.05 -0.24 -0.55 8.41 7.58 2r53A1 HIS 71 HA 0.03 0.18 0.64 -0.75 4.63 4.72 2r53A1 HIS 71 HB2 0.02 -0.04 0.02 -0.04 3.26 3.23 2r53A1 HIS 71 HB3 0.02 0.04 0.10 -0.04 3.20 3.32 2r53A1 HIS 71 HD2 0.02 0.05 -0.00 -0.04 6.97 6.99 2r53A1 HIS 71 HE1 0.02 0.01 -0.01 -0.04 7.75 7.73 2r53A1 MET 72 H 0.06 0.07 -0.45 -0.55 8.47 7.60 2r53A1 MET 72 HA 0.06 0.17 0.69 -0.75 4.52 4.69 2r53A1 MET 72 HB2 0.05 -0.01 0.07 -0.04 2.15 2.21 2r53A1 MET 72 HB3 0.04 -0.09 0.20 -0.04 2.03 2.14 2r53A1 MET 72 HG2 0.06 0.08 -0.19 -0.04 2.63 2.54 2r53A1 MET 72 HG3 0.06 -0.06 -0.07 -0.04 2.56 2.45 2r53A1 MET 72 HE3 0.03 0.00 -0.00 -0.04 2.10 2.08 2r53A1 ASN 73 H 0.03 0.08 0.12 -0.55 8.53 8.22 2r53A1 ASN 73 HA 0.06 0.11 0.24 -0.75 4.76 4.42 2r53A1 ASN 73 HB2 0.00 -0.03 0.16 -0.04 2.88 2.97 2r53A1 ASN 73 HB3 -0.02 -0.03 0.21 -0.04 2.79 2.92 2r53A1 ASN 73 HD21 0.01 -0.01 0.08 -0.04 7.03 7.07 2r53A1 ASN 73 HD22 0.01 -0.02 0.12 -0.04 7.74 7.82 2r53A1 ALA 74 H 0.03 0.36 -0.12 -0.55 8.40 8.12 2r53A1 ALA 74 HA 0.06 0.27 0.93 -0.75 4.34 4.84 2r53A1 ALA 74 HB3 0.01 -0.05 -0.07 -0.04 1.41 1.26 2r53A1 THR 75 H 0.08 0.17 0.23 -0.55 8.28 8.21 2r53A1 THR 75 HA 0.02 0.39 0.99 -0.75 4.39 5.03 2r53A1 THR 75 HB 0.03 -0.09 0.18 -0.04 4.32 4.40 2r53A1 THR 75 HG23 0.03 0.08 -0.10 -0.04 1.22 1.19 2r53A1 ASN 76 H 0.00 0.27 0.18 -0.55 8.53 8.44 2r53A1 ASN 76 HA 0.00 0.08 0.45 -0.75 4.76 4.53 2r53A1 ASN 76 HB2 0.02 0.00 0.16 -0.04 2.88 3.02 2r53A1 ASN 76 HB3 0.01 0.04 0.02 -0.04 2.79 2.83 2r53A1 ASN 76 HD21 -0.04 0.04 0.03 -0.04 7.03 7.02 2r53A1 ASN 76 HD22 -0.01 0.02 0.06 -0.04 7.74 7.77 2r53A1 HIS 77 H 0.11 0.12 -0.09 -0.55 8.41 8.00 2r53A1 HIS 77 HA 0.01 0.10 0.38 -0.75 4.63 4.36 2r53A1 HIS 77 HB2 -0.00 0.03 0.10 -0.04 3.26 3.35 2r53A1 HIS 77 HB3 -0.00 -0.01 0.04 -0.04 3.20 3.18 2r53A1 HIS 77 HD2 0.00 0.01 0.01 -0.04 6.97 6.95 2r53A1 HIS 77 HE1 0.00 0.08 -0.05 -0.04 7.75 7.74 2r53A1 ALA 78 H 0.10 0.08 -0.32 -0.55 8.40 7.72 2r53A1 ALA 78 HA 0.05 0.09 0.36 -0.75 4.34 4.09 2r53A1 ALA 78 HB3 0.04 0.01 0.01 -0.04 1.41 1.43 2r53A1 ILE 79 H 0.00 0.32 -0.29 -0.55 8.25 7.73 2r53A1 ILE 79 HA -0.07 0.04 0.42 -0.75 4.18 3.82 2r53A1 ILE 79 HB 0.05 0.12 0.18 -0.04 1.89 2.19 2r53A1 ILE 79 HG12 0.14 -0.02 -0.07 -0.04 1.49 1.51 2r53A1 ILE 79 HG13 0.03 0.05 -0.06 -0.04 1.21 1.18 2r53A1 ILE 79 HG23 0.24 -0.00 -0.10 -0.04 0.93 1.03 2r53A1 ILE 79 HD13 0.07 -0.03 -0.13 -0.04 0.88 0.75 2r53A1 VAL 80 H -0.05 0.47 -0.01 -0.55 8.24 8.11 2r53A1 VAL 80 HA 0.01 0.02 0.36 -0.75 4.13 3.76 2r53A1 VAL 80 HB -0.20 0.06 0.15 -0.04 2.12 2.09 2r53A1 VAL 80 HG13 -0.06 -0.00 -0.08 -0.04 0.97 0.79 2r53A1 VAL 80 HG23 -0.02 0.02 0.04 -0.04 0.95 0.94 2r53A1 GLN 81 H -0.18 0.60 -0.16 -0.55 8.47 8.19 2r53A1 GLN 81 HA -0.05 0.00 0.36 -0.75 4.36 3.91 2r53A1 GLN 81 HB2 -0.12 -0.04 0.06 -0.04 2.15 2.01 2r53A1 GLN 81 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 2r53A1 GLN 81 HG2 -0.00 0.08 -0.23 -0.04 2.40 2.20 2r53A1 GLN 81 HG3 0.03 -0.05 -0.01 -0.04 2.39 2.32 2r53A1 GLN 81 HE21 0.03 -0.09 -0.18 -0.04 6.97 6.69 2r53A1 GLN 81 HE22 0.00 0.69 -0.22 -0.04 7.69 8.13 2r53A1 THR 82 H -0.08 0.52 -0.21 -0.55 8.28 7.96 2r53A1 THR 82 HA -0.04 0.06 0.43 -0.75 4.39 4.09 2r53A1 THR 82 HB -0.34 0.09 0.18 -0.04 4.32 4.22 2r53A1 THR 82 HG23 -0.45 -0.03 -0.04 -0.04 1.22 0.66 2r53A1 LEU 83 H 0.06 0.45 -0.18 -0.55 8.37 8.16 2r53A1 LEU 83 HA 0.18 0.01 0.42 -0.75 4.35 4.20 2r53A1 LEU 83 HB2 0.09 0.14 0.15 -0.04 1.64 1.98 2r53A1 LEU 83 HB3 0.09 -0.04 -0.01 -0.04 1.64 1.64 2r53A1 LEU 83 HG 0.40 0.05 0.04 -0.04 1.64 2.10 2r53A1 LEU 83 HD13 0.10 -0.02 -0.03 -0.04 0.93 0.93 2r53A1 LEU 83 HD23 0.15 -0.01 0.01 -0.04 0.89 1.00 2r53A1 VAL 84 H 0.05 0.49 -0.11 -0.55 8.24 8.11 2r53A1 VAL 84 HA 0.04 0.01 0.45 -0.75 4.13 3.88 2r53A1 VAL 84 HB 0.05 0.13 0.09 -0.04 2.12 2.34 2r53A1 VAL 84 HG13 0.06 -0.02 -0.07 -0.04 0.97 0.91 2r53A1 VAL 84 HG23 0.02 0.04 0.02 -0.04 0.95 0.98 2r53A1 HIS 85 H 0.14 0.52 -0.27 -0.55 8.41 8.25 2r53A1 HIS 85 HA 0.03 0.10 0.30 -0.75 4.63 4.32 2r53A1 HIS 85 HB2 0.00 0.12 -0.20 -0.04 3.26 3.15 2r53A1 HIS 85 HB3 -0.01 0.08 0.12 -0.04 3.20 3.36 2r53A1 HIS 85 HD2 -0.00 -0.01 -0.09 -0.04 6.97 6.83 2r53A1 HIS 85 HE1 0.01 0.02 0.09 -0.04 7.75 7.82 2r53A1 LEU 86 H 0.08 0.44 -0.18 -0.55 8.37 8.16 2r53A1 LEU 86 HA -0.14 0.01 0.41 -0.75 4.35 3.88 2r53A1 LEU 86 HB2 0.07 0.13 0.14 -0.04 1.64 1.95 2r53A1 LEU 86 HB3 0.04 -0.07 0.06 -0.04 1.64 1.63 2r53A1 LEU 86 HG 0.16 0.21 0.11 -0.04 1.64 2.08 2r53A1 LEU 86 HD13 0.23 -0.05 -0.01 -0.04 0.93 1.06 2r53A1 LEU 86 HD23 0.09 -0.02 0.05 -0.04 0.89 0.97 2r53A1 MET 87 H -0.02 0.25 -0.59 -0.55 8.47 7.57 2r53A1 MET 87 HA -0.02 0.10 0.79 -0.75 4.52 4.63 2r53A1 MET 87 HB2 0.00 0.10 0.12 -0.04 2.15 2.33 2r53A1 MET 87 HB3 -0.01 -0.08 0.04 -0.04 2.03 1.94 2r53A1 MET 87 HG2 0.00 -0.05 0.00 -0.04 2.63 2.55 2r53A1 MET 87 HG3 0.02 0.07 -0.06 -0.04 2.56 2.54 2r53A1 MET 87 HE3 0.03 0.01 -0.06 -0.04 2.10 2.04 2r53A1 ASN 88 H -0.04 0.43 -0.13 -0.55 8.53 8.23 2r53A1 ASN 88 HA -0.02 0.11 0.73 -0.75 4.76 4.82 2r53A1 ASN 88 HB2 0.07 -0.02 0.25 -0.04 2.88 3.14 2r53A1 ASN 88 HB3 0.02 -0.08 0.17 -0.04 2.79 2.86 2r53A1 ASN 88 HD21 -0.05 -0.03 -0.05 -0.04 7.03 6.86 2r53A1 ASN 88 HD22 -0.08 -0.04 0.02 -0.04 7.74 7.59 2r53A1 PRO 89 HA -0.30 0.21 0.53 -0.51 4.44 4.36 2r53A1 PRO 89 HB2 -0.11 -0.05 0.04 -0.04 2.28 2.11 2r53A1 PRO 89 HB3 -0.52 0.09 0.11 -0.04 2.02 1.66 2r53A1 PRO 89 HG2 -0.05 -0.06 -0.02 -0.04 2.03 1.85 2r53A1 PRO 89 HG3 -0.10 0.03 0.01 -0.04 2.03 1.93 2r53A1 PRO 89 HD2 -0.06 0.08 -0.11 -0.04 3.68 3.55 2r53A1 PRO 89 HD3 -0.15 0.24 -0.28 -0.04 3.65 3.42 2r53A1 GLU 90 H 0.03 0.03 -0.53 -0.55 8.60 7.59 2r53A1 GLU 90 HA 0.06 0.19 0.71 -0.75 4.29 4.50 2r53A1 GLU 90 HB2 0.08 -0.00 -0.06 -0.04 2.09 2.06 2r53A1 GLU 90 HB3 0.05 -0.01 0.08 -0.04 1.99 2.08 2r53A1 GLU 90 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 2r53A1 GLU 90 HG3 0.02 0.01 -0.18 -0.04 2.34 2.15 2r53A1 TYR 91 H 0.16 0.42 -0.06 -0.55 8.29 8.27 2r53A1 TYR 91 HA 0.02 0.15 0.87 -0.75 4.56 4.84 2r53A1 TYR 91 HB2 0.01 -0.09 0.06 -0.04 3.06 2.99 2r53A1 TYR 91 HB3 0.01 0.07 0.06 -0.04 2.98 3.09 2r53A1 TYR 91 HD2 0.01 0.02 -0.05 -0.04 7.15 7.09 2r53A1 TYR 91 HE2 0.01 -0.03 -0.00 -0.04 6.85 6.79 2r53A1 VAL 92 H 0.15 0.44 0.13 -0.55 8.24 8.41 2r53A1 VAL 92 HA 0.03 0.21 0.97 -0.75 4.13 4.58 2r53A1 VAL 92 HB 0.13 -0.02 -0.07 -0.04 2.12 2.12 2r53A1 VAL 92 HG13 0.07 0.05 -0.09 -0.04 0.97 0.95 2r53A1 VAL 92 HG23 0.15 -0.03 -0.18 -0.04 0.95 0.84 2r53A1 PRO 93 HA 0.03 0.11 0.57 -0.51 4.44 4.64 2r53A1 PRO 93 HB2 -0.05 0.09 0.05 -0.04 2.28 2.33 2r53A1 PRO 93 HB3 -0.00 -0.00 0.05 -0.04 2.02 2.02 2r53A1 PRO 93 HG2 -0.01 0.05 -0.07 -0.04 2.03 1.96 2r53A1 PRO 93 HG3 -0.02 -0.01 0.01 -0.04 2.03 1.97 2r53A1 PRO 93 HD2 0.01 0.04 0.19 -0.04 3.68 3.87 2r53A1 PRO 93 HD3 -0.01 0.17 0.05 -0.04 3.65 3.83 2r53A1 LYS 94 H -0.32 0.04 0.16 -0.55 8.42 7.75 2r53A1 LYS 94 HA -0.28 0.06 0.42 -0.75 4.32 3.76 2r53A1 LYS 94 HB2 -0.19 -0.04 0.09 -0.04 1.87 1.69 2r53A1 LYS 94 HB3 -0.20 0.13 0.19 -0.04 1.79 1.87 2r53A1 LYS 94 HG2 -0.62 0.01 0.11 -0.04 1.46 0.92 2r53A1 LYS 94 HG3 -0.61 -0.05 0.13 -0.04 1.46 0.89 2r53A1 LYS 94 HD2 -0.13 -0.07 0.07 -0.04 1.69 1.53 2r53A1 LYS 94 HD3 -0.13 0.15 0.13 -0.04 1.68 1.78 2r53A1 LYS 94 HE2 -0.03 0.01 0.04 -0.04 2.99 2.97 2r53A1 LYS 94 HE3 -0.02 -0.02 0.03 -0.04 2.99 2.94 2r53A1 PRO 95 HA -0.01 0.07 0.38 -0.51 4.44 4.38 2r53A1 PRO 95 HB2 -0.04 -0.05 -0.11 -0.04 2.28 2.04 2r53A1 PRO 95 HB3 0.03 -0.08 0.03 -0.04 2.02 1.96 2r53A1 PRO 95 HG2 -0.07 0.05 0.05 -0.04 2.03 2.02 2r53A1 PRO 95 HG3 -0.02 0.00 0.03 -0.04 2.03 2.00 2r53A1 PRO 95 HD2 -0.13 0.13 0.15 -0.04 3.68 3.79 2r53A1 PRO 95 HD3 -0.11 0.14 0.13 -0.04 3.65 3.76 2r53A1 CYS 96 H 0.00 0.49 0.15 -0.55 8.50 8.59 2r53A1 CYS 96 HA -0.05 0.27 1.13 -0.75 4.58 5.18 2r53A1 CYS 96 HB2 -0.03 -0.00 0.07 -0.04 2.97 2.97 2r53A1 CYS 96 HB3 -0.03 0.06 -0.11 -0.04 2.97 2.86 2r53A1 CYS 97 H -0.04 0.18 0.08 -0.55 8.50 8.17 2r53A1 CYS 97 HA -0.10 0.16 0.51 -0.75 4.58 4.39 2r53A1 CYS 97 HB2 -0.04 0.16 -0.08 -0.04 2.97 2.96 2r53A1 CYS 97 HB3 -0.03 -0.03 -0.04 -0.04 2.97 2.83 2r53A1 ALA 98 H -0.18 0.74 0.39 -0.55 8.40 8.81 2r53A1 ALA 98 HA -0.01 0.15 0.80 -0.75 4.34 4.53 2r53A1 ALA 98 HB3 0.05 0.01 -0.07 -0.04 1.41 1.36 2r53A1 PRO 99 HA 0.02 0.17 0.67 -0.51 4.44 4.79 2r53A1 PRO 99 HB2 0.05 0.01 -0.02 -0.04 2.28 2.28 2r53A1 PRO 99 HB3 0.04 0.03 0.05 -0.04 2.02 2.09 2r53A1 PRO 99 HG2 0.04 0.07 0.03 -0.04 2.03 2.14 2r53A1 PRO 99 HG3 0.04 0.01 0.02 -0.04 2.03 2.06 2r53A1 PRO 99 HD2 0.05 0.11 0.18 -0.04 3.68 3.98 2r53A1 PRO 99 HD3 0.03 0.15 0.23 -0.04 3.65 4.02 2r53A1 THR 100 H 0.04 0.49 0.29 -0.55 8.28 8.55 2r53A1 THR 100 HA 0.16 0.19 0.79 -0.75 4.39 4.78 2r53A1 THR 100 HB 0.09 -0.01 -0.01 -0.04 4.32 4.34 2r53A1 THR 100 HG23 0.13 0.02 -0.21 -0.04 1.22 1.12 2r53A1 LYS 101 H 0.04 0.19 0.23 -0.55 8.42 8.32 2r53A1 LYS 101 HA 0.04 0.18 0.73 -0.75 4.32 4.51 2r53A1 LYS 101 HB2 0.03 0.10 -0.19 -0.04 1.87 1.77 2r53A1 LYS 101 HB3 0.03 -0.14 0.07 -0.04 1.79 1.70 2r53A1 LYS 101 HG2 0.03 0.00 -0.26 -0.04 1.46 1.19 2r53A1 LYS 101 HG3 0.03 0.05 0.05 -0.04 1.46 1.54 2r53A1 LYS 101 HD2 0.02 0.03 -0.06 -0.04 1.69 1.64 2r53A1 LYS 101 HD3 0.02 -0.04 -0.11 -0.04 1.68 1.52 2r53A1 LYS 101 HE2 0.02 -0.01 -0.09 -0.04 2.99 2.87 2r53A1 LYS 101 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 2r53A1 LEU 102 H 0.03 0.25 0.17 -0.55 8.37 8.27 2r53A1 LEU 102 HA 0.04 0.35 1.10 -0.75 4.35 5.09 2r53A1 LEU 102 HB2 0.04 -0.04 0.03 -0.04 1.64 1.63 2r53A1 LEU 102 HB3 0.05 -0.04 -0.08 -0.04 1.64 1.53 2r53A1 LEU 102 HG 0.04 -0.10 -0.37 -0.04 1.64 1.17 2r53A1 LEU 102 HD13 0.04 0.03 -0.11 -0.04 0.93 0.85 2r53A1 LEU 102 HD23 0.05 0.03 -0.20 -0.04 0.89 0.72 2r53A1 ASN 103 H 0.05 0.70 0.37 -0.55 8.53 9.11 2r53A1 ASN 103 HA 0.03 0.17 1.04 -0.75 4.76 5.25 2r53A1 ASN 103 HB2 0.04 0.05 0.09 -0.04 2.88 3.02 2r53A1 ASN 103 HB3 0.04 0.11 0.11 -0.04 2.79 3.00 2r53A1 ASN 103 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.96 2r53A1 ASN 103 HD22 0.03 0.03 -0.02 -0.04 7.74 7.74 2r53A1 ALA 104 H 0.03 0.12 0.19 -0.55 8.40 8.20 2r53A1 ALA 104 HA 0.05 0.13 0.78 -0.75 4.34 4.55 2r53A1 ALA 104 HB3 0.03 -0.01 -0.01 -0.04 1.41 1.38 2r53A1 ILE 105 H 0.06 0.60 0.33 -0.55 8.25 8.68 2r53A1 ILE 105 HA 0.04 0.13 0.71 -0.75 4.18 4.30 2r53A1 ILE 105 HB -0.00 0.06 -0.02 -0.04 1.89 1.88 2r53A1 ILE 105 HG12 -0.33 0.03 -0.13 -0.04 1.49 1.03 2r53A1 ILE 105 HG13 0.00 0.05 0.13 -0.04 1.21 1.35 2r53A1 ILE 105 HG23 0.01 0.00 -0.16 -0.04 0.93 0.74 2r53A1 ILE 105 HD13 -0.01 -0.01 -0.16 -0.04 0.88 0.66 2r53A1 SER 106 H 0.04 0.17 0.18 -0.55 8.46 8.31 2r53A1 SER 106 HA 0.01 0.31 1.16 -0.75 4.49 5.23 2r53A1 SER 106 HB2 0.01 -0.02 0.08 -0.04 3.95 3.99 2r53A1 SER 106 HB3 -0.01 0.04 -0.05 -0.04 3.93 3.87 2r53A1 VAL 107 H 0.01 0.68 0.43 -0.55 8.24 8.80 2r53A1 VAL 107 HA 0.06 0.28 1.16 -0.75 4.13 4.88 2r53A1 VAL 107 HB 0.01 0.04 -0.00 -0.04 2.12 2.13 2r53A1 VAL 107 HG13 0.18 0.00 -0.27 -0.04 0.97 0.85 2r53A1 VAL 107 HG23 0.15 0.01 -0.09 -0.04 0.95 0.97 2r53A1 LEU 108 H -0.02 0.83 0.45 -0.55 8.37 9.09 2r53A1 LEU 108 HA -0.18 0.23 1.03 -0.75 4.35 4.67 2r53A1 LEU 108 HB2 -0.06 0.10 0.24 -0.04 1.64 1.87 2r53A1 LEU 108 HB3 -0.15 -0.07 0.10 -0.04 1.64 1.47 2r53A1 LEU 108 HG -0.09 -0.03 -0.05 -0.04 1.64 1.43 2r53A1 LEU 108 HD13 -0.12 -0.01 -0.05 -0.04 0.93 0.71 2r53A1 LEU 108 HD23 -0.20 0.01 -0.12 -0.04 0.89 0.54 2r53A1 TYR 109 H -0.53 0.78 0.43 -0.55 8.29 8.42 2r53A1 TYR 109 HA -0.39 0.06 0.98 -0.75 4.56 4.46 2r53A1 TYR 109 HB2 -1.13 0.33 0.17 -0.04 3.06 2.39 2r53A1 TYR 109 HB3 -0.77 -0.10 -0.25 -0.04 2.98 1.81 2r53A1 TYR 109 HD2 -0.48 0.15 -0.24 -0.04 7.15 6.53 2r53A1 TYR 109 HE2 -0.12 -0.05 -0.19 -0.04 6.85 6.45 2r53A1 PHE 110 H 0.08 0.66 0.34 -0.55 8.34 8.86 2r53A1 PHE 110 HA -0.10 0.26 0.91 -0.75 4.62 4.94 2r53A1 PHE 110 HB2 0.05 0.07 0.15 -0.04 3.15 3.38 2r53A1 PHE 110 HB3 0.06 0.06 -0.05 -0.04 3.06 3.09 2r53A1 PHE 110 HD2 -0.01 0.03 -0.19 -0.04 7.28 7.07 2r53A1 PHE 110 HE2 -0.01 0.10 -0.10 -0.04 7.38 7.33 2r53A1 PHE 110 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.20 2r53A1 ASP 111 H 0.24 0.22 0.19 -0.55 8.40 8.51 2r53A1 ASP 111 HA 0.32 0.27 0.90 -0.75 4.63 5.37 2r53A1 ASP 111 HB2 0.17 -0.04 0.19 -0.04 2.71 2.98 2r53A1 ASP 111 HB3 0.16 0.11 0.00 -0.04 2.70 2.93 2r53A1 ASP 112 H 0.11 0.17 0.16 -0.55 8.40 8.28 2r53A1 ASP 112 HA 0.04 0.21 0.56 -0.75 4.63 4.69 2r53A1 ASP 112 HB2 0.02 0.05 0.11 -0.04 2.71 2.84 2r53A1 ASP 112 HB3 0.04 0.04 0.11 -0.04 2.70 2.85 2r53A1 ASN 113 H 0.06 0.00 -0.22 -0.55 8.53 7.82 2r53A1 ASN 113 HA 0.01 0.28 0.84 -0.75 4.76 5.14 2r53A1 ASN 113 HB2 0.03 -0.07 0.06 -0.04 2.88 2.86 2r53A1 ASN 113 HB3 0.02 0.06 0.17 -0.04 2.79 2.99 2r53A1 ASN 113 HD21 0.02 0.04 -0.03 -0.04 7.03 7.02 2r53A1 ASN 113 HD22 0.02 -0.02 -0.00 -0.04 7.74 7.70 2r53A1 SER 114 H 0.02 0.31 -0.42 -0.55 8.46 7.82 2r53A1 SER 114 HA -0.07 0.10 0.24 -0.75 4.49 4.00 2r53A1 SER 114 HB2 -0.06 -0.01 -0.26 -0.04 3.95 3.57 2r53A1 SER 114 HB3 0.01 0.14 0.12 -0.04 3.93 4.16 2r53A1 ASN 115 H 0.10 -0.15 -0.41 -0.55 8.53 7.52 2r53A1 ASN 115 HA 0.05 0.13 0.51 -0.75 4.76 4.70 2r53A1 ASN 115 HB2 0.02 -0.14 0.02 -0.04 2.88 2.74 2r53A1 ASN 115 HB3 -0.03 0.09 -0.08 -0.04 2.79 2.73 2r53A1 ASN 115 HD21 0.02 0.06 -0.02 -0.04 7.03 7.05 2r53A1 ASN 115 HD22 0.03 -0.15 -0.03 -0.04 7.74 7.55 2r53A1 VAL 116 H -0.05 0.15 0.18 -0.55 8.24 7.96 2r53A1 VAL 116 HA -0.41 0.24 0.80 -0.75 4.13 4.00 2r53A1 VAL 116 HB -0.16 -0.04 0.16 -0.04 2.12 2.03 2r53A1 VAL 116 HG13 -0.33 -0.01 -0.14 -0.04 0.97 0.46 2r53A1 VAL 116 HG23 -0.31 0.02 -0.03 -0.04 0.95 0.59 2r53A1 ILE 117 H -0.56 0.81 0.37 -0.55 8.25 8.32 2r53A1 ILE 117 HA -0.28 0.13 0.95 -0.75 4.18 4.23 2r53A1 ILE 117 HB -1.34 0.03 0.01 -0.04 1.89 0.56 2r53A1 ILE 117 HG12 -0.19 0.02 -0.16 -0.04 1.49 1.11 2r53A1 ILE 117 HG13 -0.28 -0.04 -0.55 -0.04 1.21 0.30 2r53A1 ILE 117 HG23 -0.27 -0.01 -0.19 -0.04 0.93 0.42 2r53A1 ILE 117 HD13 -0.12 -0.02 -0.12 -0.04 0.88 0.59 2r53A1 LEU 118 H -0.20 0.20 0.20 -0.55 8.37 8.01 2r53A1 LEU 118 HA -0.17 0.28 1.01 -0.75 4.35 4.72 2r53A1 LEU 118 HB2 -0.13 -0.01 0.02 -0.04 1.64 1.48 2r53A1 LEU 118 HB3 -0.11 -0.03 0.15 -0.04 1.64 1.61 2r53A1 LEU 118 HG -0.07 -0.02 -0.23 -0.04 1.64 1.27 2r53A1 LEU 118 HD13 -0.06 0.04 -0.15 -0.04 0.93 0.72 2r53A1 LEU 118 HD23 -0.06 -0.01 -0.06 -0.04 0.89 0.73 2r53A1 LYS 119 H -0.07 0.75 0.38 -0.55 8.42 8.93 2r53A1 LYS 119 HA -0.12 0.16 1.04 -0.75 4.32 4.65 2r53A1 LYS 119 HB2 0.13 -0.01 -0.19 -0.04 1.87 1.77 2r53A1 LYS 119 HB3 -0.18 -0.02 -0.01 -0.04 1.79 1.54 2r53A1 LYS 119 HG2 -0.39 0.08 -0.04 -0.04 1.46 1.06 2r53A1 LYS 119 HG3 -0.09 0.01 0.03 -0.04 1.46 1.37 2r53A1 LYS 119 HD2 0.07 -0.02 -0.09 -0.04 1.69 1.62 2r53A1 LYS 119 HD3 -0.59 -0.01 -0.12 -0.04 1.68 0.93 2r53A1 LYS 119 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2r53A1 LYS 119 HE3 0.07 -0.01 -0.04 -0.04 2.99 2.96 2r53A1 LYS 120 H -0.17 0.19 0.17 -0.55 8.42 8.07 2r53A1 LYS 120 HA -0.08 0.21 0.96 -0.75 4.32 4.66 2r53A1 LYS 120 HB2 -0.06 -0.01 -0.01 -0.04 1.87 1.75 2r53A1 LYS 120 HB3 -0.07 -0.00 0.10 -0.04 1.79 1.78 2r53A1 LYS 120 HG2 -0.01 -0.01 -0.30 -0.04 1.46 1.11 2r53A1 LYS 120 HG3 -0.01 -0.01 -0.16 -0.04 1.46 1.24 2r53A1 LYS 120 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.58 2r53A1 LYS 120 HD3 -0.01 -0.00 -0.08 -0.04 1.68 1.55 2r53A1 LYS 120 HE2 0.01 -0.06 -0.11 -0.04 2.99 2.79 2r53A1 LYS 120 HE3 0.01 0.01 -0.10 -0.04 2.99 2.87 2r53A1 TYR 121 H 0.06 0.83 0.34 -0.55 8.29 8.97 2r53A1 TYR 121 HA 0.03 0.13 0.92 -0.75 4.56 4.89 2r53A1 TYR 121 HB2 -0.02 0.02 0.17 -0.04 3.06 3.19 2r53A1 TYR 121 HB3 0.01 0.09 -0.03 -0.04 2.98 3.01 2r53A1 TYR 121 HD2 0.04 0.03 -0.05 -0.04 7.15 7.13 2r53A1 TYR 121 HE2 0.08 -0.01 -0.09 -0.04 6.85 6.79 2r53A1 ARG 122 H 0.11 0.17 0.08 -0.55 8.46 8.27 2r53A1 ARG 122 HA 0.06 -0.02 0.54 -0.75 4.34 4.17 2r53A1 ARG 122 HB2 0.06 0.05 0.04 -0.04 1.90 2.00 2r53A1 ARG 122 HB3 0.04 0.01 0.02 -0.04 1.80 1.83 2r53A1 ARG 122 HG2 0.03 -0.03 -0.04 -0.04 1.67 1.58 2r53A1 ARG 122 HG3 0.03 0.03 -0.03 -0.04 1.67 1.65 2r53A1 ARG 122 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 2r53A1 ARG 122 HD3 0.02 0.00 -0.01 -0.04 3.22 3.18 2r53A1 ASN 123 H 0.05 0.06 -0.09 -0.55 8.53 8.00 2r53A1 ASN 123 HA 0.05 -0.02 0.12 -0.75 4.76 4.15 2r53A1 ASN 123 HB2 0.05 0.13 -0.14 -0.04 2.88 2.87 2r53A1 ASN 123 HB3 0.04 0.03 0.07 -0.04 2.79 2.89 2r53A1 ASN 123 HD21 0.03 0.01 -0.08 -0.04 7.03 6.95 2r53A1 ASN 123 HD22 0.04 0.05 -0.16 -0.04 7.74 7.63 2r53A1 MET 124 H 0.05 0.35 0.04 -0.55 8.47 8.37 2r53A1 MET 124 HA 0.07 0.19 0.79 -0.75 4.52 4.82 2r53A1 MET 124 HB2 -0.01 -0.01 -0.05 -0.04 2.15 2.04 2r53A1 MET 124 HB3 -0.13 -0.06 -0.06 -0.04 2.03 1.74 2r53A1 MET 124 HG2 0.06 0.15 -0.57 -0.04 2.63 2.23 2r53A1 MET 124 HG3 0.02 -0.05 -0.10 -0.04 2.56 2.38 2r53A1 MET 124 HE3 -0.36 -0.02 -0.08 -0.04 2.10 1.60 2r53A1 VAL 125 H 0.07 0.36 0.22 -0.55 8.24 8.34 2r53A1 VAL 125 HA 0.13 0.36 1.15 -0.75 4.13 5.02 2r53A1 VAL 125 HB 0.07 -0.17 0.11 -0.04 2.12 2.09 2r53A1 VAL 125 HG13 0.07 0.07 -0.14 -0.04 0.97 0.93 2r53A1 VAL 125 HG23 0.16 -0.01 -0.22 -0.04 0.95 0.84 2r53A1 VAL 126 H 0.06 0.74 0.25 -0.55 8.24 8.75 2r53A1 VAL 126 HA 0.04 0.05 0.70 -0.75 4.13 4.17 2r53A1 VAL 126 HB 0.04 0.09 0.07 -0.04 2.12 2.28 2r53A1 VAL 126 HG13 0.02 -0.03 -0.31 -0.04 0.97 0.61 2r53A1 VAL 126 HG23 0.05 -0.01 -0.08 -0.04 0.95 0.88 2r53A1 ARG 127 H 0.03 0.63 0.43 -0.55 8.46 9.00 2r53A1 ARG 127 HA 0.02 0.18 0.87 -0.75 4.34 4.66 2r53A1 ARG 127 HB2 0.03 -0.00 -0.04 -0.04 1.90 1.84 2r53A1 ARG 127 HB3 0.02 -0.03 -0.05 -0.04 1.80 1.70 2r53A1 ARG 127 HG2 0.03 0.03 -0.28 -0.04 1.67 1.41 2r53A1 ARG 127 HG3 0.03 -0.05 -0.14 -0.04 1.67 1.47 2r53A1 ARG 127 HD2 0.02 0.05 -0.01 -0.04 3.22 3.24 2r53A1 ARG 127 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.13 2r53A1 ALA 128 H 0.02 0.26 0.31 -0.55 8.40 8.45 2r53A1 ALA 128 HA 0.00 0.17 0.72 -0.75 4.34 4.48 2r53A1 ALA 128 HB3 0.01 0.02 -0.03 -0.04 1.41 1.38 2r53A1 CYS 129 H -0.01 0.24 0.14 -0.55 8.50 8.33 2r53A1 CYS 129 HA -0.03 0.15 0.93 -0.75 4.58 4.89 2r53A1 CYS 129 HB2 -0.02 -0.01 -0.30 -0.04 2.97 2.60 2r53A1 CYS 129 HB3 -0.04 0.06 -0.23 -0.04 2.97 2.71 2r53A1 GLY 130 H -0.20 0.77 0.31 -0.55 8.43 8.77 2r53A1 GLY 130 HA2 -0.11 0.08 0.61 -0.51 4.01 4.08 2r53A1 GLY 130 HA3 -0.21 0.25 0.30 -0.51 4.01 3.84 2r53A1 CYS 131 H -0.12 0.14 0.03 -0.55 8.50 8.00 2r53A1 CYS 131 HA -0.14 0.26 0.67 -0.75 4.58 4.61 2r53A1 CYS 131 HB2 -0.05 -0.11 0.11 -0.04 2.97 2.87 2r53A1 CYS 131 HB3 -0.06 0.02 -0.12 -0.04 2.97 2.77 2r53A1 HIS 132 H -0.04 0.80 0.22 -0.55 8.41 8.84 2r53A1 HIS 132 HA 0.01 0.09 0.70 -0.75 4.63 4.67 2r53A1 HIS 132 HB2 -0.01 0.09 0.03 -0.04 3.26 3.33 2r53A1 HIS 132 HB3 -0.01 -0.03 0.02 -0.04 3.20 3.14 2r53A1 HIS 132 HD2 -0.00 0.01 -0.15 -0.04 6.97 6.78 2r53A1 HIS 132 HE1 0.00 0.08 -0.18 -0.04 7.75 7.61