============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 7 0.840 -16.614 7.779 -9.983 -99.200 -91.000 PHE 11 1.000 -11.547 17.541 -11.880 -99.200 -91.000 PHE 14 1.000 -8.088 14.558 -4.356 -99.200 -91.000 HIS 17 0.900 -3.748 26.852 -9.645 -99.200 -91.000 PHE 59 1.000 -12.409 12.509 -13.901 -99.200 -91.000 PHE 69 1.000 -18.397 5.758 -14.798 -99.200 -91.000 PHE 78 1.000 -8.142 -7.164 -11.748 -99.200 -91.000 PHE 82 1.000 -8.842 -11.651 -16.535 -99.200 -91.000 PHE 85 1.000 -16.263 -22.971 -15.631 -99.200 -91.000 TYR 100 0.840 -20.085 -17.833 -19.504 -99.200 -91.000 TYR 130 0.840 -4.008 -13.225 -18.193 -99.200 -91.000 HIS 131 0.900 4.972 -15.326 -18.202 -99.200 -91.000 PHE 133 1.000 -2.860 -16.655 -23.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ggwA5 SER 2 HA 0.11 -0.05 0.18 -0.75 4.49 3.97 1ggwA5 SER 2 HB2 0.04 0.07 0.03 -0.04 3.95 4.05 1ggwA5 SER 2 HB3 0.06 -0.21 -0.02 -0.04 3.93 3.72 1ggwA5 THR 3 H 0.04 0.02 -0.01 -0.55 8.28 7.79 1ggwA5 THR 3 HA 0.01 0.26 0.79 -0.75 4.39 4.70 1ggwA5 THR 3 HB -0.00 0.09 -0.12 -0.04 4.32 4.25 1ggwA5 THR 3 HG23 -0.03 -0.02 -0.01 -0.04 1.22 1.12 1ggwA5 ASP 4 H 0.03 0.17 -0.11 -0.55 8.40 7.95 1ggwA5 ASP 4 HA 0.03 0.03 0.28 -0.75 4.63 4.22 1ggwA5 ASP 4 HB2 0.01 0.01 -0.20 -0.04 2.71 2.49 1ggwA5 ASP 4 HB3 0.00 0.15 0.23 -0.04 2.70 3.04 1ggwA5 ASP 5 H 0.06 0.02 -0.04 -0.55 8.40 7.90 1ggwA5 ASP 5 HA -0.09 0.16 0.38 -0.75 4.63 4.33 1ggwA5 ASP 5 HB2 0.19 -0.13 0.22 -0.04 2.71 2.95 1ggwA5 ASP 5 HB3 -0.19 0.01 0.06 -0.04 2.70 2.54 1ggwA5 SER 6 H -0.11 0.24 0.28 -0.55 8.46 8.33 1ggwA5 SER 6 HA -0.01 0.04 0.49 -0.75 4.49 4.26 1ggwA5 SER 6 HB2 -0.05 0.08 0.20 -0.04 3.95 4.14 1ggwA5 SER 6 HB3 -0.07 0.05 0.11 -0.04 3.93 3.98 1ggwA5 PRO 7 HA -0.02 0.17 0.45 -0.51 4.44 4.54 1ggwA5 PRO 7 HB2 -0.09 0.12 -0.04 -0.04 2.28 2.23 1ggwA5 PRO 7 HB3 -0.10 0.07 0.06 -0.04 2.02 2.01 1ggwA5 PRO 7 HG2 -1.37 0.03 -0.05 -0.04 2.03 0.60 1ggwA5 PRO 7 HG3 -0.38 0.10 0.04 -0.04 2.03 1.75 1ggwA5 PRO 7 HD2 -0.39 -0.13 0.05 -0.04 3.68 3.16 1ggwA5 PRO 7 HD3 -0.21 0.17 0.17 -0.04 3.65 3.75 1ggwA5 TYR 8 H -0.13 -0.04 -0.52 -0.55 8.29 7.04 1ggwA5 TYR 8 HA 0.10 0.32 0.83 -0.75 4.56 5.06 1ggwA5 TYR 8 HB2 0.22 -0.16 0.08 -0.04 3.06 3.16 1ggwA5 TYR 8 HB3 0.46 0.09 -0.03 -0.04 2.98 3.46 1ggwA5 TYR 8 HD2 0.15 0.10 -0.28 -0.04 7.15 7.07 1ggwA5 TYR 8 HE2 -0.10 0.05 -0.06 -0.04 6.85 6.69 1ggwA5 LYS 9 H 0.21 0.10 0.10 -0.55 8.42 8.27 1ggwA5 LYS 9 HA 0.21 0.10 0.48 -0.75 4.32 4.36 1ggwA5 LYS 9 HB2 0.14 -0.13 0.14 -0.04 1.87 1.99 1ggwA5 LYS 9 HB3 0.09 0.08 0.05 -0.04 1.79 1.97 1ggwA5 LYS 9 HG2 0.09 0.05 -0.15 -0.04 1.46 1.40 1ggwA5 LYS 9 HG3 0.07 0.01 0.02 -0.04 1.46 1.52 1ggwA5 LYS 9 HD2 0.05 -0.01 -0.04 -0.04 1.69 1.65 1ggwA5 LYS 9 HD3 0.04 0.07 -0.03 -0.04 1.68 1.72 1ggwA5 LYS 9 HE2 0.06 0.07 0.01 -0.04 2.99 3.10 1ggwA5 LYS 9 HE3 0.06 -0.33 0.08 -0.04 2.99 2.76 1ggwA5 GLN 10 H 0.08 0.63 0.11 -0.55 8.47 8.75 1ggwA5 GLN 10 HA 0.10 0.03 0.37 -0.75 4.36 4.11 1ggwA5 GLN 10 HB2 0.04 -0.02 0.11 -0.04 2.15 2.24 1ggwA5 GLN 10 HB3 0.05 0.26 0.16 -0.04 2.02 2.44 1ggwA5 GLN 10 HG2 0.03 0.01 0.00 -0.04 2.40 2.40 1ggwA5 GLN 10 HG3 0.05 -0.01 -0.01 -0.04 2.39 2.39 1ggwA5 GLN 10 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 1ggwA5 GLN 10 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.66 1ggwA5 ALA 11 H 0.09 0.28 -0.38 -0.55 8.40 7.85 1ggwA5 ALA 11 HA 0.14 0.02 0.31 -0.75 4.34 4.06 1ggwA5 ALA 11 HB3 0.07 0.05 -0.07 -0.04 1.41 1.42 1ggwA5 PHE 12 H 0.21 0.24 -0.70 -0.55 8.34 7.54 1ggwA5 PHE 12 HA -0.14 0.01 0.27 -0.75 4.62 4.01 1ggwA5 PHE 12 HB2 -0.20 0.16 0.13 -0.04 3.15 3.20 1ggwA5 PHE 12 HB3 0.05 0.16 0.18 -0.04 3.06 3.40 1ggwA5 PHE 12 HD2 -0.28 0.05 -0.23 -0.04 7.28 6.77 1ggwA5 PHE 12 HE2 0.05 0.04 -0.18 -0.04 7.38 7.24 1ggwA5 PHE 12 HZ 0.08 -0.04 0.04 -0.04 7.32 7.35 1ggwA5 SER 13 H 0.27 0.43 -0.29 -0.55 8.46 8.33 1ggwA5 SER 13 HA 0.17 -0.05 0.34 -0.75 4.49 4.19 1ggwA5 SER 13 HB2 0.12 0.21 0.11 -0.04 3.95 4.35 1ggwA5 SER 13 HB3 0.11 -0.04 0.02 -0.04 3.93 3.97 1ggwA5 LEU 14 H 0.14 0.37 -0.33 -0.55 8.37 8.00 1ggwA5 LEU 14 HA 0.01 0.01 0.37 -0.75 4.35 3.99 1ggwA5 LEU 14 HB2 0.24 0.13 0.04 -0.04 1.64 2.00 1ggwA5 LEU 14 HB3 -0.01 -0.07 0.05 -0.04 1.64 1.57 1ggwA5 LEU 14 HG 0.13 0.16 0.13 -0.04 1.64 2.02 1ggwA5 LEU 14 HD13 0.10 -0.02 -0.05 -0.04 0.93 0.91 1ggwA5 LEU 14 HD23 0.05 -0.02 -0.06 -0.04 0.89 0.82 1ggwA5 PHE 15 H 0.26 0.42 -0.41 -0.55 8.34 8.06 1ggwA5 PHE 15 HA -0.10 0.10 0.59 -0.75 4.62 4.44 1ggwA5 PHE 15 HB2 -0.26 0.13 0.05 -0.04 3.15 3.04 1ggwA5 PHE 15 HB3 -0.18 -0.15 0.17 -0.04 3.06 2.86 1ggwA5 PHE 15 HD2 -0.08 0.10 0.01 -0.04 7.28 7.27 1ggwA5 PHE 15 HE2 -0.03 -0.05 -0.16 -0.04 7.38 7.09 1ggwA5 PHE 15 HZ -0.02 0.02 -0.10 -0.04 7.32 7.17 1ggwA5 ASP 16 H -0.03 0.50 -0.75 -0.55 8.40 7.56 1ggwA5 ASP 16 HA -0.09 0.09 0.92 -0.75 4.63 4.79 1ggwA5 ASP 16 HB2 -0.04 0.21 0.13 -0.04 2.71 2.97 1ggwA5 ASP 16 HB3 0.02 -0.07 0.24 -0.04 2.70 2.85 1ggwA5 ARG 17 H -0.09 0.25 0.06 -0.55 8.46 8.13 1ggwA5 ARG 17 HA -0.07 0.17 0.40 -0.75 4.34 4.09 1ggwA5 ARG 17 HB2 -0.13 0.04 0.09 -0.04 1.90 1.86 1ggwA5 ARG 17 HB3 -0.26 -0.06 0.06 -0.04 1.80 1.50 1ggwA5 ARG 17 HG2 -0.15 -0.03 -0.01 -0.04 1.67 1.44 1ggwA5 ARG 17 HG3 -0.10 0.04 0.07 -0.04 1.67 1.63 1ggwA5 ARG 17 HD2 -0.08 -0.01 0.02 -0.04 3.22 3.11 1ggwA5 ARG 17 HD3 -0.09 0.06 0.03 -0.04 3.22 3.18 1ggwA5 HIS 18 H -0.03 -0.00 -0.12 -0.55 8.41 7.71 1ggwA5 HIS 18 HA 0.00 0.20 0.61 -0.75 4.63 4.69 1ggwA5 HIS 18 HB2 0.01 -0.07 0.11 -0.04 3.26 3.27 1ggwA5 HIS 18 HB3 0.01 0.02 -0.03 -0.04 3.20 3.16 1ggwA5 HIS 18 HD2 0.00 0.09 0.00 -0.04 6.97 7.01 1ggwA5 HIS 18 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 1ggwA5 GLY 19 H 0.07 -0.01 -0.24 -0.55 8.43 7.71 1ggwA5 GLY 19 HA2 0.06 0.08 0.28 -0.51 4.01 3.92 1ggwA5 GLY 19 HA3 0.06 0.17 0.42 -0.51 4.01 4.15 1ggwA5 THR 20 H 0.11 -0.09 -0.09 -0.55 8.28 7.66 1ggwA5 THR 20 HA 0.06 0.28 0.76 -0.75 4.39 4.73 1ggwA5 THR 20 HB 0.04 0.03 -0.01 -0.04 4.32 4.34 1ggwA5 THR 20 HG23 0.00 0.04 -0.14 -0.04 1.22 1.08 1ggwA5 GLY 21 H 0.13 -0.02 0.09 -0.55 8.43 8.09 1ggwA5 GLY 21 HA2 0.27 0.07 0.25 -0.51 4.01 4.09 1ggwA5 GLY 21 HA3 0.15 0.24 0.87 -0.51 4.01 4.77 1ggwA5 ARG 22 H 0.15 -0.01 0.05 -0.55 8.46 8.09 1ggwA5 ARG 22 HA 0.33 0.20 0.69 -0.75 4.34 4.81 1ggwA5 ARG 22 HB2 0.11 -0.00 -0.14 -0.04 1.90 1.82 1ggwA5 ARG 22 HB3 0.12 -0.05 -0.26 -0.04 1.80 1.57 1ggwA5 ARG 22 HG2 0.09 0.06 -0.17 -0.04 1.67 1.61 1ggwA5 ARG 22 HG3 0.13 -0.01 -0.53 -0.04 1.67 1.22 1ggwA5 ARG 22 HD2 0.08 0.01 -0.33 -0.04 3.22 2.94 1ggwA5 ARG 22 HD3 0.07 -0.02 -0.12 -0.04 3.22 3.11 1ggwA5 ILE 23 H 0.14 0.34 -0.07 -0.55 8.25 8.11 1ggwA5 ILE 23 HA -0.03 0.14 0.89 -0.75 4.18 4.43 1ggwA5 ILE 23 HB -0.13 -0.04 0.05 -0.04 1.89 1.73 1ggwA5 ILE 23 HG12 -0.20 0.02 -0.02 -0.04 1.49 1.24 1ggwA5 ILE 23 HG13 0.06 -0.01 0.20 -0.04 1.21 1.42 1ggwA5 ILE 23 HG23 -0.47 0.01 -0.22 -0.04 0.93 0.21 1ggwA5 ILE 23 HD13 -0.18 -0.02 -0.10 -0.04 0.88 0.53 1ggwA5 PRO 24 HA 0.03 0.23 0.63 -0.51 4.44 4.82 1ggwA5 PRO 24 HB2 0.01 -0.07 0.13 -0.04 2.28 2.32 1ggwA5 PRO 24 HB3 0.03 0.12 0.11 -0.04 2.02 2.24 1ggwA5 PRO 24 HG2 -0.01 -0.12 0.10 -0.04 2.03 1.95 1ggwA5 PRO 24 HG3 -0.01 0.12 0.10 -0.04 2.03 2.21 1ggwA5 PRO 24 HD2 -0.03 0.13 0.31 -0.04 3.68 4.04 1ggwA5 PRO 24 HD3 -0.00 0.18 0.24 -0.04 3.65 4.03 1ggwA5 LYS 25 H 0.02 0.24 0.17 -0.55 8.42 8.29 1ggwA5 LYS 25 HA 0.01 0.12 0.32 -0.75 4.32 4.01 1ggwA5 LYS 25 HB2 0.01 -0.00 0.04 -0.04 1.87 1.88 1ggwA5 LYS 25 HB3 0.01 0.12 0.03 -0.04 1.79 1.91 1ggwA5 LYS 25 HG2 0.01 -0.13 0.14 -0.04 1.46 1.43 1ggwA5 LYS 25 HG3 0.01 0.02 -0.03 -0.04 1.46 1.41 1ggwA5 LYS 25 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1ggwA5 LYS 25 HD3 0.01 0.07 0.05 -0.04 1.68 1.77 1ggwA5 LYS 25 HE2 0.01 0.06 0.02 -0.04 2.99 3.05 1ggwA5 LYS 25 HE3 0.01 -0.03 0.05 -0.04 2.99 2.98 1ggwA5 THR 26 H 0.00 0.05 -0.30 -0.55 8.28 7.49 1ggwA5 THR 26 HA 0.01 0.07 0.40 -0.75 4.39 4.11 1ggwA5 THR 26 HB -0.00 0.08 0.02 -0.04 4.32 4.37 1ggwA5 THR 26 HG23 -0.00 0.00 0.04 -0.04 1.22 1.22 1ggwA5 SER 27 H -0.00 0.16 -0.16 -0.55 8.46 7.92 1ggwA5 SER 27 HA 0.11 0.08 0.49 -0.75 4.49 4.41 1ggwA5 SER 27 HB2 -0.00 0.02 0.20 -0.04 3.95 4.13 1ggwA5 SER 27 HB3 -0.04 0.02 0.19 -0.04 3.93 4.06 1ggwA5 ILE 28 H -0.03 0.46 -0.09 -0.55 8.25 8.04 1ggwA5 ILE 28 HA -0.14 0.04 0.32 -0.75 4.18 3.66 1ggwA5 ILE 28 HB -0.02 0.02 -0.09 -0.04 1.89 1.76 1ggwA5 ILE 28 HG12 -0.01 0.01 -0.02 -0.04 1.49 1.43 1ggwA5 ILE 28 HG13 0.01 -0.02 -0.09 -0.04 1.21 1.08 1ggwA5 ILE 28 HG23 -0.02 0.01 -0.00 -0.04 0.93 0.88 1ggwA5 ILE 28 HD13 0.01 -0.03 -0.22 -0.04 0.88 0.60 1ggwA5 GLY 29 H -0.01 0.42 -0.42 -0.55 8.43 7.87 1ggwA5 GLY 29 HA2 -0.01 0.01 0.33 -0.51 4.01 3.84 1ggwA5 GLY 29 HA3 0.01 0.05 0.29 -0.51 4.01 3.85 1ggwA5 ASP 30 H 0.05 0.32 0.02 -0.55 8.40 8.24 1ggwA5 ASP 30 HA 0.05 0.04 0.41 -0.75 4.63 4.37 1ggwA5 ASP 30 HB2 0.28 0.01 -0.01 -0.04 2.71 2.95 1ggwA5 ASP 30 HB3 0.09 -0.03 0.10 -0.04 2.70 2.83 1ggwA5 LEU 31 H -0.10 0.43 -0.40 -0.55 8.37 7.75 1ggwA5 LEU 31 HA -0.99 0.01 0.37 -0.75 4.35 2.99 1ggwA5 LEU 31 HB2 -1.02 -0.02 -0.01 -0.04 1.64 0.54 1ggwA5 LEU 31 HB3 -0.33 0.01 0.12 -0.04 1.64 1.39 1ggwA5 LEU 31 HG -0.34 0.04 -0.35 -0.04 1.64 0.95 1ggwA5 LEU 31 HD13 -0.64 -0.01 -0.12 -0.04 0.93 0.12 1ggwA5 LEU 31 HD23 -0.40 -0.02 -0.11 -0.04 0.89 0.32 1ggwA5 LEU 32 H -0.13 0.78 -0.02 -0.55 8.37 8.45 1ggwA5 LEU 32 HA -0.06 -0.03 0.36 -0.75 4.35 3.86 1ggwA5 LEU 32 HB2 -0.03 0.17 0.19 -0.04 1.64 1.94 1ggwA5 LEU 32 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.59 1ggwA5 LEU 32 HG -0.07 0.00 0.12 -0.04 1.64 1.65 1ggwA5 LEU 32 HD13 -0.01 -0.04 -0.06 -0.04 0.93 0.77 1ggwA5 LEU 32 HD23 0.01 -0.02 0.01 -0.04 0.89 0.84 1ggwA5 ARG 33 H -0.03 0.24 -0.56 -0.55 8.46 7.56 1ggwA5 ARG 33 HA 0.02 -0.05 -0.21 -0.75 4.34 3.34 1ggwA5 ARG 33 HB2 0.03 -0.14 -0.15 -0.04 1.90 1.59 1ggwA5 ARG 33 HB3 0.02 0.07 0.07 -0.04 1.80 1.92 1ggwA5 ARG 33 HG2 0.05 0.11 -0.14 -0.04 1.67 1.65 1ggwA5 ARG 33 HG3 0.04 -0.05 -0.33 -0.04 1.67 1.29 1ggwA5 ARG 33 HD2 0.05 -0.06 0.02 -0.04 3.22 3.19 1ggwA5 ARG 33 HD3 0.07 -0.02 -0.02 -0.04 3.22 3.20 1ggwA5 ALA 34 H -0.02 0.41 -0.37 -0.55 8.40 7.87 1ggwA5 ALA 34 HA 0.04 -0.00 0.39 -0.75 4.34 4.01 1ggwA5 ALA 34 HB3 0.03 0.01 0.09 -0.04 1.41 1.49 1ggwA5 CYS 35 H 0.02 0.36 -0.50 -0.55 8.50 7.84 1ggwA5 CYS 35 HA 0.10 0.11 0.86 -0.75 4.58 4.89 1ggwA5 CYS 35 HB2 0.13 -0.01 -0.03 -0.04 2.97 3.02 1ggwA5 CYS 35 HB3 0.06 0.04 0.16 -0.04 2.97 3.18 1ggwA5 GLY 36 H 0.05 0.38 -0.44 -0.55 8.43 7.87 1ggwA5 GLY 36 HA2 0.06 -0.10 0.32 -0.51 4.01 3.78 1ggwA5 GLY 36 HA3 0.05 0.07 0.78 -0.51 4.01 4.41 1ggwA5 GLN 37 H 0.03 0.20 0.05 -0.55 8.47 8.20 1ggwA5 GLN 37 HA 0.03 0.22 0.87 -0.75 4.36 4.73 1ggwA5 GLN 37 HB2 0.03 -0.03 -0.08 -0.04 2.15 2.04 1ggwA5 GLN 37 HB3 0.02 -0.01 -0.12 -0.04 2.02 1.86 1ggwA5 GLN 37 HG2 0.04 0.13 0.09 -0.04 2.40 2.62 1ggwA5 GLN 37 HG3 0.04 -0.02 -0.04 -0.04 2.39 2.33 1ggwA5 GLN 37 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 1ggwA5 GLN 37 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 1ggwA5 ASN 38 H 0.02 0.16 0.09 -0.55 8.53 8.25 1ggwA5 ASN 38 HA 0.01 0.31 0.93 -0.75 4.76 5.26 1ggwA5 ASN 38 HB2 0.02 0.03 -0.04 -0.04 2.88 2.85 1ggwA5 ASN 38 HB3 0.02 -0.05 0.15 -0.04 2.79 2.86 1ggwA5 ASN 38 HD21 0.01 0.19 -0.20 -0.04 7.03 6.99 1ggwA5 ASN 38 HD22 0.01 -0.10 -0.17 -0.04 7.74 7.45 1ggwA5 PRO 39 HA 0.01 0.12 0.49 -0.51 4.44 4.54 1ggwA5 PRO 39 HB2 0.00 -0.17 0.19 -0.04 2.28 2.27 1ggwA5 PRO 39 HB3 0.00 0.08 0.05 -0.04 2.02 2.11 1ggwA5 PRO 39 HG2 0.00 -0.02 -0.07 -0.04 2.03 1.91 1ggwA5 PRO 39 HG3 0.00 0.09 -0.02 -0.04 2.03 2.07 1ggwA5 PRO 39 HD2 0.00 0.13 0.17 -0.04 3.68 3.94 1ggwA5 PRO 39 HD3 0.01 0.28 -0.02 -0.04 3.65 3.87 1ggwA5 THR 40 H 0.00 0.09 0.16 -0.55 8.28 7.99 1ggwA5 THR 40 HA 0.01 0.27 0.73 -0.75 4.39 4.64 1ggwA5 THR 40 HB 0.00 -0.14 0.14 -0.04 4.32 4.29 1ggwA5 THR 40 HG23 0.00 0.05 0.02 -0.04 1.22 1.25 1ggwA5 LEU 41 H 0.00 0.24 0.17 -0.55 8.37 8.23 1ggwA5 LEU 41 HA 0.01 0.10 0.36 -0.75 4.35 4.06 1ggwA5 LEU 41 HB2 0.00 0.01 0.14 -0.04 1.64 1.76 1ggwA5 LEU 41 HB3 0.01 0.03 0.00 -0.04 1.64 1.64 1ggwA5 LEU 41 HG 0.00 0.06 0.04 -0.04 1.64 1.71 1ggwA5 LEU 41 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 1ggwA5 LEU 41 HD23 0.01 0.02 0.03 -0.04 0.89 0.90 1ggwA5 ALA 42 H 0.00 0.07 -0.24 -0.55 8.40 7.69 1ggwA5 ALA 42 HA 0.00 0.10 0.36 -0.75 4.34 4.05 1ggwA5 ALA 42 HB3 0.00 0.03 0.04 -0.04 1.41 1.44 1ggwA5 GLU 43 H 0.00 0.12 -0.36 -0.55 8.60 7.81 1ggwA5 GLU 43 HA 0.00 0.11 0.41 -0.75 4.29 4.06 1ggwA5 GLU 43 HB2 0.00 -0.17 0.16 -0.04 2.09 2.04 1ggwA5 GLU 43 HB3 0.00 0.07 0.07 -0.04 1.99 2.09 1ggwA5 GLU 43 HG2 -0.00 0.02 0.04 -0.04 2.34 2.35 1ggwA5 GLU 43 HG3 0.00 -0.01 0.02 -0.04 2.34 2.31 1ggwA5 ILE 44 H 0.01 0.34 -0.07 -0.55 8.25 7.98 1ggwA5 ILE 44 HA 0.01 0.10 0.40 -0.75 4.18 3.93 1ggwA5 ILE 44 HB 0.01 -0.13 0.04 -0.04 1.89 1.77 1ggwA5 ILE 44 HG12 0.01 0.07 0.20 -0.04 1.49 1.72 1ggwA5 ILE 44 HG13 0.01 -0.07 -0.02 -0.04 1.21 1.08 1ggwA5 ILE 44 HG23 0.00 0.06 -0.01 -0.04 0.93 0.94 1ggwA5 ILE 44 HD13 0.00 -0.03 -0.22 -0.04 0.88 0.59 1ggwA5 THR 45 H 0.01 0.63 -0.10 -0.55 8.28 8.27 1ggwA5 THR 45 HA 0.01 -0.02 0.41 -0.75 4.39 4.04 1ggwA5 THR 45 HB 0.01 0.07 0.10 -0.04 4.32 4.46 1ggwA5 THR 45 HG23 0.01 -0.00 -0.03 -0.04 1.22 1.15 1ggwA5 GLU 46 H 0.01 0.43 -0.34 -0.55 8.60 8.14 1ggwA5 GLU 46 HA 0.00 0.00 0.38 -0.75 4.29 3.92 1ggwA5 GLU 46 HB2 0.00 0.15 0.28 -0.04 2.09 2.48 1ggwA5 GLU 46 HB3 0.00 -0.02 -0.01 -0.04 1.99 1.92 1ggwA5 GLU 46 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 1ggwA5 GLU 46 HG3 0.00 0.01 0.08 -0.04 2.34 2.39 1ggwA5 ILE 47 H 0.01 0.39 -0.23 -0.55 8.25 7.87 1ggwA5 ILE 47 HA 0.01 0.05 0.43 -0.75 4.18 3.91 1ggwA5 ILE 47 HB 0.02 0.14 0.21 -0.04 1.89 2.21 1ggwA5 ILE 47 HG12 0.01 -0.01 0.02 -0.04 1.49 1.47 1ggwA5 ILE 47 HG13 0.01 0.13 0.08 -0.04 1.21 1.39 1ggwA5 ILE 47 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.84 1ggwA5 ILE 47 HD13 0.02 -0.04 -0.04 -0.04 0.88 0.77 1ggwA5 GLU 48 H 0.02 0.44 -0.05 -0.55 8.60 8.46 1ggwA5 GLU 48 HA 0.03 0.04 0.33 -0.75 4.29 3.94 1ggwA5 GLU 48 HB2 0.02 0.05 0.18 -0.04 2.09 2.30 1ggwA5 GLU 48 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 1ggwA5 GLU 48 HG2 0.04 0.10 0.06 -0.04 2.34 2.49 1ggwA5 GLU 48 HG3 0.03 -0.01 0.07 -0.04 2.34 2.38 1ggwA5 SER 49 H 0.01 0.27 -0.71 -0.55 8.46 7.48 1ggwA5 SER 49 HA 0.01 -0.04 0.34 -0.75 4.49 4.04 1ggwA5 SER 49 HB2 0.01 0.00 0.15 -0.04 3.95 4.07 1ggwA5 SER 49 HB3 0.00 0.08 0.04 -0.04 3.93 4.01 1ggwA5 THR 50 H 0.01 0.34 -0.54 -0.55 8.28 7.53 1ggwA5 THR 50 HA 0.00 0.12 0.92 -0.75 4.39 4.68 1ggwA5 THR 50 HB -0.00 -0.07 -0.00 -0.04 4.32 4.20 1ggwA5 THR 50 HG23 -0.00 -0.01 -0.11 -0.04 1.22 1.05 1ggwA5 LEU 51 H 0.01 0.21 0.11 -0.55 8.37 8.16 1ggwA5 LEU 51 HA 0.00 0.11 0.68 -0.75 4.35 4.39 1ggwA5 LEU 51 HB2 0.03 0.01 -0.06 -0.04 1.64 1.58 1ggwA5 LEU 51 HB3 0.01 -0.08 0.11 -0.04 1.64 1.64 1ggwA5 LEU 51 HG 0.00 0.05 0.02 -0.04 1.64 1.68 1ggwA5 LEU 51 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.72 1ggwA5 LEU 51 HD23 0.02 0.01 -0.04 -0.04 0.89 0.83 1ggwA5 PRO 52 HA 0.01 0.00 0.32 -0.51 4.44 4.27 1ggwA5 PRO 52 HB2 0.03 0.07 0.03 -0.04 2.28 2.37 1ggwA5 PRO 52 HB3 0.02 -0.03 0.11 -0.04 2.02 2.07 1ggwA5 PRO 52 HG2 0.01 -0.04 0.09 -0.04 2.03 2.06 1ggwA5 PRO 52 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 1ggwA5 PRO 52 HD2 0.01 0.03 0.19 -0.04 3.68 3.87 1ggwA5 PRO 52 HD3 0.00 0.20 0.20 -0.04 3.65 4.02 1ggwA5 ALA 53 H 0.02 0.07 0.13 -0.55 8.40 8.07 1ggwA5 ALA 53 HA 0.02 0.13 0.36 -0.75 4.34 4.10 1ggwA5 ALA 53 HB3 0.02 -0.03 0.10 -0.04 1.41 1.46 1ggwA5 GLU 54 H 0.04 0.02 -0.20 -0.55 8.60 7.91 1ggwA5 GLU 54 HA 0.06 0.11 0.68 -0.75 4.29 4.38 1ggwA5 GLU 54 HB2 0.05 -0.00 0.03 -0.04 2.09 2.13 1ggwA5 GLU 54 HB3 0.08 -0.07 -0.12 -0.04 1.99 1.84 1ggwA5 GLU 54 HG2 0.08 -0.09 -0.23 -0.04 2.34 2.06 1ggwA5 GLU 54 HG3 0.06 0.04 -0.13 -0.04 2.34 2.27 1ggwA5 VAL 55 H 0.09 0.33 0.18 -0.55 8.24 8.29 1ggwA5 VAL 55 HA 0.11 0.12 0.64 -0.75 4.13 4.26 1ggwA5 VAL 55 HB 0.12 0.09 0.26 -0.04 2.12 2.55 1ggwA5 VAL 55 HG13 0.22 -0.01 -0.14 -0.04 0.97 1.00 1ggwA5 VAL 55 HG23 0.07 0.03 -0.05 -0.04 0.95 0.97 1ggwA5 ASP 56 H 0.13 0.31 0.15 -0.55 8.40 8.45 1ggwA5 ASP 56 HA 0.47 0.25 0.80 -0.75 4.63 5.40 1ggwA5 ASP 56 HB2 0.08 -0.01 0.17 -0.04 2.71 2.92 1ggwA5 ASP 56 HB3 0.14 -0.02 -0.10 -0.04 2.70 2.68 1ggwA5 MET 57 H -0.18 0.40 0.22 -0.55 8.47 8.35 1ggwA5 MET 57 HA -0.50 0.10 0.34 -0.75 4.52 3.70 1ggwA5 MET 57 HB2 -0.16 -0.03 0.16 -0.04 2.15 2.08 1ggwA5 MET 57 HB3 -0.17 0.03 -0.02 -0.04 2.03 1.83 1ggwA5 MET 57 HG2 -0.64 0.03 0.06 -0.04 2.63 2.04 1ggwA5 MET 57 HG3 -0.48 0.06 0.10 -0.04 2.56 2.20 1ggwA5 MET 57 HE3 -0.01 0.01 0.02 -0.04 2.10 2.08 1ggwA5 GLU 58 H -0.07 0.06 -0.24 -0.55 8.60 7.81 1ggwA5 GLU 58 HA -0.13 0.12 0.42 -0.75 4.29 3.94 1ggwA5 GLU 58 HB2 -0.05 0.01 0.07 -0.04 2.09 2.08 1ggwA5 GLU 58 HB3 -0.03 -0.05 0.05 -0.04 1.99 1.92 1ggwA5 GLU 58 HG2 -0.05 0.04 -0.16 -0.04 2.34 2.13 1ggwA5 GLU 58 HG3 -0.07 0.03 0.01 -0.04 2.34 2.27 1ggwA5 GLN 59 H 0.00 -0.01 -0.13 -0.55 8.47 7.79 1ggwA5 GLN 59 HA -0.01 0.09 0.39 -0.75 4.36 4.07 1ggwA5 GLN 59 HB2 0.09 -0.19 0.25 -0.04 2.15 2.26 1ggwA5 GLN 59 HB3 0.07 0.09 -0.02 -0.04 2.02 2.12 1ggwA5 GLN 59 HG2 0.05 0.19 0.17 -0.04 2.40 2.77 1ggwA5 GLN 59 HG3 0.03 0.07 0.06 -0.04 2.39 2.51 1ggwA5 GLN 59 HE21 0.00 0.02 0.00 -0.04 6.97 6.95 1ggwA5 GLN 59 HE22 0.03 -0.03 0.07 -0.04 7.69 7.72 1ggwA5 PHE 60 H 0.17 0.69 -0.21 -0.55 8.34 8.44 1ggwA5 PHE 60 HA 0.01 0.05 0.36 -0.75 4.62 4.28 1ggwA5 PHE 60 HB2 0.11 -0.01 -0.01 -0.04 3.15 3.19 1ggwA5 PHE 60 HB3 0.10 0.14 -0.10 -0.04 3.06 3.15 1ggwA5 PHE 60 HD2 -0.20 -0.04 -0.11 -0.04 7.28 6.89 1ggwA5 PHE 60 HE2 -0.10 -0.03 -0.10 -0.04 7.38 7.10 1ggwA5 PHE 60 HZ 0.08 -0.13 -0.12 -0.04 7.32 7.11 1ggwA5 LEU 61 H -0.64 0.48 -0.19 -0.55 8.37 7.47 1ggwA5 LEU 61 HA -0.96 -0.02 0.37 -0.75 4.35 2.99 1ggwA5 LEU 61 HB2 -0.39 0.12 0.20 -0.04 1.64 1.52 1ggwA5 LEU 61 HB3 -0.37 -0.03 0.00 -0.04 1.64 1.20 1ggwA5 LEU 61 HG -1.00 0.10 0.09 -0.04 1.64 0.79 1ggwA5 LEU 61 HD13 -0.15 -0.04 -0.05 -0.04 0.93 0.65 1ggwA5 LEU 61 HD23 -0.56 -0.03 -0.02 -0.04 0.89 0.24 1ggwA5 GLN 62 H -0.21 0.48 -0.37 -0.55 8.47 7.82 1ggwA5 GLN 62 HA -0.14 0.04 0.34 -0.75 4.36 3.84 1ggwA5 GLN 62 HB2 -0.09 0.08 0.11 -0.04 2.15 2.20 1ggwA5 GLN 62 HB3 -0.07 0.08 0.14 -0.04 2.02 2.13 1ggwA5 GLN 62 HG2 -0.07 0.01 0.01 -0.04 2.40 2.30 1ggwA5 GLN 62 HG3 -0.05 -0.07 -0.02 -0.04 2.39 2.21 1ggwA5 GLN 62 HE21 -0.06 0.03 -0.06 -0.04 6.97 6.84 1ggwA5 GLN 62 HE22 -0.04 -0.01 -0.11 -0.04 7.69 7.49 1ggwA5 VAL 63 H -0.08 0.42 -0.09 -0.55 8.24 7.95 1ggwA5 VAL 63 HA -0.05 0.05 0.39 -0.75 4.13 3.76 1ggwA5 VAL 63 HB -0.01 -0.01 -0.07 -0.04 2.12 2.00 1ggwA5 VAL 63 HG13 -0.01 -0.01 0.03 -0.04 0.97 0.94 1ggwA5 VAL 63 HG23 0.02 0.05 0.12 -0.04 0.95 1.10 1ggwA5 LEU 64 H -0.14 0.46 -0.19 -0.55 8.37 7.96 1ggwA5 LEU 64 HA -0.10 0.01 0.42 -0.75 4.35 3.93 1ggwA5 LEU 64 HB2 -0.12 0.14 0.11 -0.04 1.64 1.72 1ggwA5 LEU 64 HB3 -0.35 0.01 0.06 -0.04 1.64 1.32 1ggwA5 LEU 64 HG -0.13 -0.00 0.07 -0.04 1.64 1.54 1ggwA5 LEU 64 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.99 1ggwA5 LEU 64 HD23 -0.29 -0.02 -0.05 -0.04 0.89 0.49 1ggwA5 ASN 65 H -0.26 0.66 -0.20 -0.55 8.53 8.19 1ggwA5 ASN 65 HA -0.27 0.23 0.80 -0.75 4.76 4.76 1ggwA5 ASN 65 HB2 -0.27 0.25 0.18 -0.04 2.88 3.00 1ggwA5 ASN 65 HB3 -0.21 -0.17 0.24 -0.04 2.79 2.61 1ggwA5 ASN 65 HD21 -0.53 0.10 -0.02 -0.04 7.03 6.53 1ggwA5 ASN 65 HD22 -1.25 -0.11 -0.09 -0.04 7.74 6.25 1ggwA5 ARG 66 H -0.12 0.35 -0.59 -0.55 8.46 7.55 1ggwA5 ARG 66 HA -0.08 0.10 0.44 -0.75 4.34 4.05 1ggwA5 ARG 66 HB2 -0.07 0.14 0.16 -0.04 1.90 2.09 1ggwA5 ARG 66 HB3 -0.05 -0.07 -0.01 -0.04 1.80 1.63 1ggwA5 ARG 66 HG2 -0.05 0.02 0.06 -0.04 1.67 1.65 1ggwA5 ARG 66 HG3 -0.04 0.05 0.11 -0.04 1.67 1.75 1ggwA5 ARG 66 HD2 -0.03 -0.05 0.01 -0.04 3.22 3.11 1ggwA5 ARG 66 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1ggwA5 PRO 67 HA -0.04 0.11 0.43 -0.51 4.44 4.43 1ggwA5 PRO 67 HB2 -0.04 0.02 -0.01 -0.04 2.28 2.22 1ggwA5 PRO 67 HB3 -0.03 0.01 -0.02 -0.04 2.02 1.94 1ggwA5 PRO 67 HG2 -0.06 0.01 -0.29 -0.04 2.03 1.65 1ggwA5 PRO 67 HG3 -0.04 0.03 -0.18 -0.04 2.03 1.79 1ggwA5 PRO 67 HD2 -0.10 0.11 -0.03 -0.04 3.68 3.61 1ggwA5 PRO 67 HD3 -0.06 0.13 0.12 -0.04 3.65 3.80 1ggwA5 ASN 68 H -0.08 0.34 -0.98 -0.55 8.53 7.26 1ggwA5 ASN 68 HA -0.08 0.04 0.29 -0.75 4.76 4.26 1ggwA5 ASN 68 HB2 -0.03 0.17 0.07 -0.04 2.88 3.05 1ggwA5 ASN 68 HB3 -0.03 -0.08 0.09 -0.04 2.79 2.72 1ggwA5 ASN 68 HD21 -0.04 -0.05 0.00 -0.04 7.03 6.90 1ggwA5 ASN 68 HD22 -0.04 -0.02 -0.00 -0.04 7.74 7.64 1ggwA5 GLY 69 H -0.15 0.18 0.04 -0.55 8.43 7.94 1ggwA5 GLY 69 HA2 0.02 -0.01 0.26 -0.51 4.01 3.77 1ggwA5 GLY 69 HA3 -0.01 0.21 0.51 -0.51 4.01 4.21 1ggwA5 PHE 70 H 0.21 0.09 0.11 -0.55 8.34 8.20 1ggwA5 PHE 70 HA -0.04 0.27 0.85 -0.75 4.62 4.94 1ggwA5 PHE 70 HB2 0.01 -0.02 0.13 -0.04 3.15 3.22 1ggwA5 PHE 70 HB3 0.01 0.00 -0.00 -0.04 3.06 3.03 1ggwA5 PHE 70 HD2 -0.05 -0.01 -0.02 -0.04 7.28 7.16 1ggwA5 PHE 70 HE2 -0.24 0.02 -0.04 -0.04 7.38 7.07 1ggwA5 PHE 70 HZ 0.04 -0.05 -0.03 -0.04 7.32 7.24 1ggwA5 ASP 71 H 0.13 0.06 0.05 -0.55 8.40 8.10 1ggwA5 ASP 71 HA 0.06 0.06 0.71 -0.75 4.63 4.70 1ggwA5 ASP 71 HB2 0.02 0.07 0.15 -0.04 2.71 2.91 1ggwA5 ASP 71 HB3 0.04 -0.02 0.07 -0.04 2.70 2.76 1ggwA5 MET 72 H 0.02 0.28 -0.21 -0.55 8.47 8.01 1ggwA5 MET 72 HA -0.01 0.04 0.31 -0.75 4.52 4.11 1ggwA5 MET 72 HB2 -0.01 0.19 -0.13 -0.04 2.15 2.16 1ggwA5 MET 72 HB3 -0.02 0.02 -0.37 -0.04 2.03 1.62 1ggwA5 MET 72 HG2 -0.03 0.03 -0.21 -0.04 2.63 2.38 1ggwA5 MET 72 HG3 -0.02 -0.06 -0.11 -0.04 2.56 2.33 1ggwA5 MET 72 HE3 -0.02 -0.03 -0.01 -0.04 2.10 1.99 1ggwA5 PRO 73 HA -0.04 0.05 0.37 -0.51 4.44 4.32 1ggwA5 PRO 73 HB2 -0.05 -0.11 0.14 -0.04 2.28 2.22 1ggwA5 PRO 73 HB3 -0.08 0.15 0.22 -0.04 2.02 2.27 1ggwA5 PRO 73 HG2 -0.17 0.11 0.23 -0.04 2.03 2.16 1ggwA5 PRO 73 HG3 -0.12 -0.05 0.15 -0.04 2.03 1.97 1ggwA5 PRO 73 HD2 -0.03 -0.00 -0.30 -0.04 3.68 3.30 1ggwA5 PRO 73 HD3 -0.05 0.11 -0.30 -0.04 3.65 3.36 1ggwA5 GLY 74 H 0.01 0.02 -0.18 -0.55 8.43 7.73 1ggwA5 GLY 74 HA2 0.04 0.06 0.23 -0.51 4.01 3.83 1ggwA5 GLY 74 HA3 0.02 0.13 0.53 -0.51 4.01 4.18 1ggwA5 ASP 75 H 0.06 0.06 0.07 -0.55 8.40 8.05 1ggwA5 ASP 75 HA 0.09 0.29 0.66 -0.75 4.63 4.92 1ggwA5 ASP 75 HB2 0.06 0.02 0.20 -0.04 2.71 2.95 1ggwA5 ASP 75 HB3 0.06 -0.31 0.03 -0.04 2.70 2.44 1ggwA5 PRO 76 HA 0.50 0.13 0.39 -0.51 4.44 4.95 1ggwA5 PRO 76 HB2 0.07 -0.00 0.07 -0.04 2.28 2.37 1ggwA5 PRO 76 HB3 0.19 0.08 0.09 -0.04 2.02 2.33 1ggwA5 PRO 76 HG2 0.09 0.09 0.09 -0.04 2.03 2.26 1ggwA5 PRO 76 HG3 0.13 0.11 0.13 -0.04 2.03 2.37 1ggwA5 PRO 76 HD2 0.09 0.03 0.24 -0.04 3.68 4.00 1ggwA5 PRO 76 HD3 0.10 0.32 0.34 -0.04 3.65 4.36 1ggwA5 GLU 77 H 0.02 0.19 -0.07 -0.55 8.60 8.19 1ggwA5 GLU 77 HA -0.15 0.12 0.49 -0.75 4.29 4.00 1ggwA5 GLU 77 HB2 -0.02 0.04 0.08 -0.04 2.09 2.15 1ggwA5 GLU 77 HB3 -0.02 0.02 -0.02 -0.04 1.99 1.93 1ggwA5 GLU 77 HG2 -0.05 0.01 -0.01 -0.04 2.34 2.25 1ggwA5 GLU 77 HG3 -0.06 0.02 0.07 -0.04 2.34 2.32 1ggwA5 GLU 78 H 0.01 0.04 -0.50 -0.55 8.60 7.60 1ggwA5 GLU 78 HA -0.05 0.11 0.38 -0.75 4.29 3.98 1ggwA5 GLU 78 HB2 0.02 -0.09 0.07 -0.04 2.09 2.05 1ggwA5 GLU 78 HB3 0.05 0.12 0.05 -0.04 1.99 2.17 1ggwA5 GLU 78 HG2 -0.04 0.04 -0.03 -0.04 2.34 2.27 1ggwA5 GLU 78 HG3 0.00 -0.09 -0.18 -0.04 2.34 2.04 1ggwA5 PHE 79 H 0.12 0.48 -0.13 -0.55 8.34 8.26 1ggwA5 PHE 79 HA -0.32 0.08 0.45 -0.75 4.62 4.08 1ggwA5 PHE 79 HB2 0.04 -0.02 0.03 -0.04 3.15 3.16 1ggwA5 PHE 79 HB3 0.00 0.08 0.04 -0.04 3.06 3.13 1ggwA5 PHE 79 HD2 0.22 -0.00 -0.12 -0.04 7.28 7.33 1ggwA5 PHE 79 HE2 0.10 -0.05 -0.02 -0.04 7.38 7.38 1ggwA5 PHE 79 HZ 0.08 -0.02 -0.02 -0.04 7.32 7.32 1ggwA5 VAL 80 H -0.79 0.33 -0.23 -0.55 8.24 6.99 1ggwA5 VAL 80 HA -0.39 0.05 0.43 -0.75 4.13 3.47 1ggwA5 VAL 80 HB -0.38 -0.03 0.19 -0.04 2.12 1.86 1ggwA5 VAL 80 HG13 -0.14 -0.00 -0.11 -0.04 0.97 0.68 1ggwA5 VAL 80 HG23 -1.00 -0.02 0.04 -0.04 0.95 -0.07 1ggwA5 LYS 81 H -0.19 0.48 -0.06 -0.55 8.42 8.10 1ggwA5 LYS 81 HA -0.06 0.08 0.40 -0.75 4.32 3.99 1ggwA5 LYS 81 HB2 -0.08 0.20 0.19 -0.04 1.87 2.13 1ggwA5 LYS 81 HB3 -0.06 0.02 -0.06 -0.04 1.79 1.64 1ggwA5 LYS 81 HG2 -0.04 -0.04 0.01 -0.04 1.46 1.35 1ggwA5 LYS 81 HG3 -0.03 0.05 0.05 -0.04 1.46 1.49 1ggwA5 LYS 81 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.62 1ggwA5 LYS 81 HD3 -0.05 0.00 -0.00 -0.04 1.68 1.59 1ggwA5 LYS 81 HE2 -0.08 0.03 0.07 -0.04 2.99 2.98 1ggwA5 LYS 81 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.90 1ggwA5 GLY 82 H -0.15 0.26 -0.47 -0.55 8.43 7.52 1ggwA5 GLY 82 HA2 -0.09 0.03 0.33 -0.51 4.01 3.77 1ggwA5 GLY 82 HA3 -0.24 0.07 0.24 -0.51 4.01 3.57 1ggwA5 PHE 83 H -0.14 0.46 -0.22 -0.55 8.34 7.89 1ggwA5 PHE 83 HA -0.01 -0.01 0.49 -0.75 4.62 4.34 1ggwA5 PHE 83 HB2 0.03 0.17 0.14 -0.04 3.15 3.45 1ggwA5 PHE 83 HB3 -0.04 -0.10 0.01 -0.04 3.06 2.89 1ggwA5 PHE 83 HD2 0.11 0.01 -0.02 -0.04 7.28 7.35 1ggwA5 PHE 83 HE2 0.04 -0.04 -0.02 -0.04 7.38 7.31 1ggwA5 PHE 83 HZ 0.10 -0.02 -0.03 -0.04 7.32 7.34 1ggwA5 GLN 84 H 0.07 0.59 -0.18 -0.55 8.47 8.41 1ggwA5 GLN 84 HA 0.07 -0.04 0.44 -0.75 4.36 4.07 1ggwA5 GLN 84 HB2 0.02 0.06 0.12 -0.04 2.15 2.31 1ggwA5 GLN 84 HB3 -0.00 -0.00 0.19 -0.04 2.02 2.16 1ggwA5 GLN 84 HG2 0.00 -0.02 -0.10 -0.04 2.40 2.24 1ggwA5 GLN 84 HG3 0.02 0.00 -0.03 -0.04 2.39 2.34 1ggwA5 GLN 84 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 1ggwA5 GLN 84 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.57 1ggwA5 VAL 85 H 0.11 0.34 0.13 -0.55 8.24 8.27 1ggwA5 VAL 85 HA 0.04 0.23 0.89 -0.75 4.13 4.54 1ggwA5 VAL 85 HB 0.24 -0.15 0.10 -0.04 2.12 2.27 1ggwA5 VAL 85 HG13 0.28 -0.02 -0.09 -0.04 0.97 1.10 1ggwA5 VAL 85 HG23 0.12 0.13 -0.33 -0.04 0.95 0.83 1ggwA5 PHE 86 H 0.25 0.22 0.12 -0.55 8.34 8.38 1ggwA5 PHE 86 HA 0.00 0.23 0.85 -0.75 4.62 4.95 1ggwA5 PHE 86 HB2 0.01 -0.00 0.17 -0.04 3.15 3.28 1ggwA5 PHE 86 HB3 -0.00 -0.04 0.26 -0.04 3.06 3.24 1ggwA5 PHE 86 HD2 -0.02 -0.03 -0.04 -0.04 7.28 7.15 1ggwA5 PHE 86 HE2 -0.11 0.01 -0.02 -0.04 7.38 7.22 1ggwA5 PHE 86 HZ -0.10 0.00 -0.01 -0.04 7.32 7.17 1ggwA5 ASP 87 H 0.04 0.25 -0.50 -0.55 8.40 7.65 1ggwA5 ASP 87 HA 0.06 0.09 0.88 -0.75 4.63 4.91 1ggwA5 ASP 87 HB2 0.04 -0.02 0.06 -0.04 2.71 2.74 1ggwA5 ASP 87 HB3 0.05 0.08 -0.01 -0.04 2.70 2.78 1ggwA5 LYS 88 H 0.00 0.18 -0.13 -0.55 8.42 7.92 1ggwA5 LYS 88 HA -0.02 0.15 0.32 -0.75 4.32 4.01 1ggwA5 LYS 88 HB2 -0.02 0.06 0.04 -0.04 1.87 1.91 1ggwA5 LYS 88 HB3 -0.04 0.02 0.05 -0.04 1.79 1.79 1ggwA5 LYS 88 HG2 -0.00 0.01 0.00 -0.04 1.46 1.43 1ggwA5 LYS 88 HG3 0.01 -0.14 -0.05 -0.04 1.46 1.23 1ggwA5 LYS 88 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 1ggwA5 LYS 88 HD3 0.00 -0.02 -0.07 -0.04 1.68 1.55 1ggwA5 LYS 88 HE2 -0.00 0.07 -0.36 -0.04 2.99 2.65 1ggwA5 LYS 88 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.88 1ggwA5 ASP 89 H 0.02 -0.14 -0.30 -0.55 8.40 7.43 1ggwA5 ASP 89 HA 0.01 0.29 0.86 -0.75 4.63 5.03 1ggwA5 ASP 89 HB2 0.01 -0.00 -0.07 -0.04 2.71 2.61 1ggwA5 ASP 89 HB3 0.02 -0.17 0.02 -0.04 2.70 2.53 1ggwA5 ALA 90 H 0.03 -0.09 0.00 -0.55 8.40 7.79 1ggwA5 ALA 90 HA 0.03 -0.04 0.35 -0.75 4.34 3.92 1ggwA5 ALA 90 HB3 0.03 0.08 0.01 -0.04 1.41 1.49 1ggwA5 THR 91 H 0.03 -0.07 0.03 -0.55 8.28 7.72 1ggwA5 THR 91 HA 0.02 0.31 0.81 -0.75 4.39 4.79 1ggwA5 THR 91 HB 0.02 0.04 -0.09 -0.04 4.32 4.25 1ggwA5 THR 91 HG23 0.02 -0.04 -0.02 -0.04 1.22 1.14 1ggwA5 GLY 92 H 0.03 -0.06 0.01 -0.55 8.43 7.86 1ggwA5 GLY 92 HA2 0.04 0.18 0.44 -0.51 4.01 4.16 1ggwA5 GLY 92 HA3 0.02 0.09 0.37 -0.51 4.01 3.98 1ggwA5 MET 93 H 0.05 0.34 0.01 -0.55 8.47 8.33 1ggwA5 MET 93 HA 0.08 -0.23 0.51 -0.75 4.52 4.13 1ggwA5 MET 93 HB2 0.05 -0.05 0.04 -0.04 2.15 2.15 1ggwA5 MET 93 HB3 0.04 0.30 0.07 -0.04 2.03 2.40 1ggwA5 MET 93 HG2 0.04 -0.25 -0.16 -0.04 2.63 2.22 1ggwA5 MET 93 HG3 0.04 0.09 -0.10 -0.04 2.56 2.55 1ggwA5 MET 93 HE3 0.04 0.01 0.02 -0.04 2.10 2.13 1ggwA5 ILE 94 H 0.12 -0.22 0.25 -0.55 8.25 7.86 1ggwA5 ILE 94 HA -0.02 0.36 0.91 -0.75 4.18 4.68 1ggwA5 ILE 94 HB 0.21 -0.14 0.01 -0.04 1.89 1.92 1ggwA5 ILE 94 HG12 -0.39 0.13 0.03 -0.04 1.49 1.21 1ggwA5 ILE 94 HG13 -0.52 0.01 -0.02 -0.04 1.21 0.64 1ggwA5 ILE 94 HG23 0.16 -0.08 0.04 -0.04 0.93 1.01 1ggwA5 ILE 94 HD13 -0.19 0.02 -0.19 -0.04 0.88 0.49 1ggwA5 GLY 95 H 0.09 -0.21 0.17 -0.55 8.43 7.92 1ggwA5 GLY 95 HA2 0.03 0.01 0.04 -0.51 4.01 3.58 1ggwA5 GLY 95 HA3 0.02 0.14 0.39 -0.51 4.01 4.05 1ggwA5 VAL 96 H 0.00 0.42 0.13 -0.55 8.24 8.24 1ggwA5 VAL 96 HA -0.08 -0.01 0.36 -0.75 4.13 3.65 1ggwA5 VAL 96 HB -0.02 0.13 0.16 -0.04 2.12 2.35 1ggwA5 VAL 96 HG13 -0.05 -0.02 -0.03 -0.04 0.97 0.83 1ggwA5 VAL 96 HG23 -0.17 -0.03 0.15 -0.04 0.95 0.86 1ggwA5 GLY 97 H -0.03 0.35 -0.34 -0.55 8.43 7.86 1ggwA5 GLY 97 HA2 -0.04 0.01 0.36 -0.51 4.01 3.83 1ggwA5 GLY 97 HA3 -0.10 0.04 0.31 -0.51 4.01 3.75 1ggwA5 GLU 98 H -0.03 0.59 -0.11 -0.55 8.60 8.50 1ggwA5 GLU 98 HA 0.02 0.07 0.59 -0.75 4.29 4.23 1ggwA5 GLU 98 HB2 0.20 -0.11 0.15 -0.04 2.09 2.29 1ggwA5 GLU 98 HB3 0.06 -0.02 0.19 -0.04 1.99 2.18 1ggwA5 GLU 98 HG2 0.04 0.28 0.22 -0.04 2.34 2.84 1ggwA5 GLU 98 HG3 0.12 0.04 -0.12 -0.04 2.34 2.34 1ggwA5 LEU 99 H 0.04 0.21 -0.01 -0.55 8.37 8.06 1ggwA5 LEU 99 HA 0.12 0.16 0.42 -0.75 4.35 4.30 1ggwA5 LEU 99 HB2 0.22 0.02 0.06 -0.04 1.64 1.90 1ggwA5 LEU 99 HB3 0.04 -0.01 0.08 -0.04 1.64 1.71 1ggwA5 LEU 99 HG -0.01 0.13 0.08 -0.04 1.64 1.80 1ggwA5 LEU 99 HD13 0.04 -0.00 -0.19 -0.04 0.93 0.73 1ggwA5 LEU 99 HD23 -0.14 -0.03 -0.01 -0.04 0.89 0.68 1ggwA5 ARG 100 H 0.02 0.81 -0.09 -0.55 8.46 8.65 1ggwA5 ARG 100 HA 0.01 0.06 0.46 -0.75 4.34 4.12 1ggwA5 ARG 100 HB2 -0.00 -0.05 0.02 -0.04 1.90 1.83 1ggwA5 ARG 100 HB3 0.02 0.05 0.06 -0.04 1.80 1.89 1ggwA5 ARG 100 HG2 0.01 -0.02 -0.10 -0.04 1.67 1.52 1ggwA5 ARG 100 HG3 0.01 0.00 -0.23 -0.04 1.67 1.40 1ggwA5 ARG 100 HD2 0.01 -0.08 -0.14 -0.04 3.22 2.98 1ggwA5 ARG 100 HD3 0.04 0.11 -0.11 -0.04 3.22 3.22 1ggwA5 TYR 101 H 0.13 0.42 -0.15 -0.55 8.29 8.14 1ggwA5 TYR 101 HA -0.02 -0.04 0.33 -0.75 4.56 4.08 1ggwA5 TYR 101 HB2 -0.04 -0.01 0.17 -0.04 3.06 3.14 1ggwA5 TYR 101 HB3 -0.01 0.13 0.20 -0.04 2.98 3.26 1ggwA5 TYR 101 HD2 0.03 0.01 -0.02 -0.04 7.15 7.12 1ggwA5 TYR 101 HE2 0.04 0.00 -0.03 -0.04 6.85 6.82 1ggwA5 VAL 102 H 0.08 0.40 -0.35 -0.55 8.24 7.83 1ggwA5 VAL 102 HA -0.20 0.05 0.42 -0.75 4.13 3.64 1ggwA5 VAL 102 HB -0.03 0.01 0.12 -0.04 2.12 2.18 1ggwA5 VAL 102 HG13 -0.09 -0.04 -0.04 -0.04 0.97 0.76 1ggwA5 VAL 102 HG23 0.11 -0.02 0.09 -0.04 0.95 1.09 1ggwA5 LEU 103 H -0.04 0.52 -0.07 -0.55 8.37 8.23 1ggwA5 LEU 103 HA -0.07 0.08 0.45 -0.75 4.35 4.06 1ggwA5 LEU 103 HB2 -0.02 0.21 0.24 -0.04 1.64 2.03 1ggwA5 LEU 103 HB3 -0.03 -0.24 -0.00 -0.04 1.64 1.33 1ggwA5 LEU 103 HG -0.06 0.05 0.04 -0.04 1.64 1.62 1ggwA5 LEU 103 HD13 0.02 -0.00 -0.01 -0.04 0.93 0.90 1ggwA5 LEU 103 HD23 -0.03 -0.01 0.03 -0.04 0.89 0.84 1ggwA5 THR 104 H -0.05 0.87 -0.07 -0.55 8.28 8.49 1ggwA5 THR 104 HA -0.04 -0.25 0.24 -0.75 4.39 3.59 1ggwA5 THR 104 HB -0.04 0.13 -0.05 -0.04 4.32 4.32 1ggwA5 THR 104 HG23 -0.01 -0.06 -0.05 -0.04 1.22 1.06 1ggwA5 SER 105 H -0.17 0.35 -0.61 -0.55 8.46 7.48 1ggwA5 SER 105 HA -0.12 -0.02 0.38 -0.75 4.49 3.97 1ggwA5 SER 105 HB2 -0.45 0.10 0.14 -0.04 3.95 3.70 1ggwA5 SER 105 HB3 -0.23 0.19 0.10 -0.04 3.93 3.95 1ggwA5 LEU 106 H -0.09 0.35 -0.38 -0.55 8.37 7.71 1ggwA5 LEU 106 HA -0.05 0.04 0.47 -0.75 4.35 4.05 1ggwA5 LEU 106 HB2 -0.06 0.23 0.27 -0.04 1.64 2.05 1ggwA5 LEU 106 HB3 -0.04 -0.03 0.05 -0.04 1.64 1.58 1ggwA5 LEU 106 HG -0.06 0.01 0.05 -0.04 1.64 1.60 1ggwA5 LEU 106 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.86 1ggwA5 LEU 106 HD23 -0.03 0.01 0.04 -0.04 0.89 0.87 1ggwA5 GLY 107 H -0.04 0.09 -0.06 -0.55 8.43 7.87 1ggwA5 GLY 107 HA2 -0.02 0.14 0.46 -0.51 4.01 4.08 1ggwA5 GLY 107 HA3 -0.02 0.04 0.34 -0.51 4.01 3.86 1ggwA5 GLU 108 H -0.03 0.46 0.08 -0.55 8.60 8.56 1ggwA5 GLU 108 HA -0.02 -0.01 0.37 -0.75 4.29 3.87 1ggwA5 GLU 108 HB2 -0.01 0.15 -0.29 -0.04 2.09 1.90 1ggwA5 GLU 108 HB3 -0.01 -0.03 0.32 -0.04 1.99 2.23 1ggwA5 GLU 108 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.30 1ggwA5 GLU 108 HG3 -0.01 -0.01 0.08 -0.04 2.34 2.36 1ggwA5 LYS 109 H -0.03 0.07 -0.17 -0.55 8.42 7.74 1ggwA5 LYS 109 HA -0.01 0.19 0.31 -0.75 4.32 4.06 1ggwA5 LYS 109 HB2 -0.03 -0.10 -0.45 -0.04 1.87 1.25 1ggwA5 LYS 109 HB3 -0.02 -0.05 0.08 -0.04 1.79 1.75 1ggwA5 LYS 109 HG2 -0.03 -0.22 -0.07 -0.04 1.46 1.10 1ggwA5 LYS 109 HG3 -0.03 0.06 0.05 -0.04 1.46 1.50 1ggwA5 LYS 109 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.63 1ggwA5 LYS 109 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.56 1ggwA5 LYS 109 HE2 -0.02 -0.15 -0.14 -0.04 2.99 2.64 1ggwA5 LYS 109 HE3 -0.02 0.05 -0.06 -0.04 2.99 2.92 1ggwA5 LEU 110 H -0.01 0.15 -0.01 -0.55 8.37 7.96 1ggwA5 LEU 110 HA -0.00 0.07 0.48 -0.75 4.35 4.15 1ggwA5 LEU 110 HB2 -0.00 -0.01 0.19 -0.04 1.64 1.79 1ggwA5 LEU 110 HB3 0.00 -0.04 0.08 -0.04 1.64 1.64 1ggwA5 LEU 110 HG 0.00 -0.01 0.07 -0.04 1.64 1.67 1ggwA5 LEU 110 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 1ggwA5 LEU 110 HD23 0.01 0.03 -0.04 -0.04 0.89 0.85 1ggwA5 SER 111 H -0.00 0.56 0.25 -0.55 8.46 8.72 1ggwA5 SER 111 HA 0.00 0.15 0.31 -0.75 4.49 4.19 1ggwA5 SER 111 HB2 0.00 -0.08 0.17 -0.04 3.95 4.00 1ggwA5 SER 111 HB3 -0.00 0.21 0.05 -0.04 3.93 4.14 1ggwA5 ASN 112 H 0.01 0.22 0.11 -0.55 8.53 8.32 1ggwA5 ASN 112 HA 0.00 0.08 0.32 -0.75 4.76 4.40 1ggwA5 ASN 112 HB2 0.00 0.04 0.04 -0.04 2.88 2.92 1ggwA5 ASN 112 HB3 0.01 0.05 0.11 -0.04 2.79 2.92 1ggwA5 ASN 112 HD21 0.00 0.02 -0.13 -0.04 7.03 6.88 1ggwA5 ASN 112 HD22 0.00 0.04 -0.06 -0.04 7.74 7.68 1ggwA5 GLU 113 H 0.00 0.08 -0.35 -0.55 8.60 7.79 1ggwA5 GLU 113 HA 0.01 0.11 0.39 -0.75 4.29 4.04 1ggwA5 GLU 113 HB2 0.00 0.02 0.06 -0.04 2.09 2.14 1ggwA5 GLU 113 HB3 0.00 -0.01 0.04 -0.04 1.99 1.98 1ggwA5 GLU 113 HG2 0.00 0.02 -0.17 -0.04 2.34 2.15 1ggwA5 GLU 113 HG3 0.00 0.01 0.02 -0.04 2.34 2.32 1ggwA5 GLU 114 H 0.00 0.13 -0.20 -0.55 8.60 7.99 1ggwA5 GLU 114 HA 0.01 0.09 0.37 -0.75 4.29 4.00 1ggwA5 GLU 114 HB2 0.00 -0.00 0.10 -0.04 2.09 2.15 1ggwA5 GLU 114 HB3 0.00 0.07 -0.02 -0.04 1.99 2.01 1ggwA5 GLU 114 HG2 0.01 0.01 -0.02 -0.04 2.34 2.29 1ggwA5 GLU 114 HG3 0.01 -0.03 -0.05 -0.04 2.34 2.23 1ggwA5 MET 115 H 0.00 0.50 -0.24 -0.55 8.47 8.19 1ggwA5 MET 115 HA 0.00 0.02 0.38 -0.75 4.52 4.16 1ggwA5 MET 115 HB2 -0.01 -0.09 -0.03 -0.04 2.15 1.99 1ggwA5 MET 115 HB3 -0.01 0.06 -0.01 -0.04 2.03 2.04 1ggwA5 MET 115 HG2 0.00 0.13 -0.13 -0.04 2.63 2.59 1ggwA5 MET 115 HG3 0.00 0.26 -0.05 -0.04 2.56 2.73 1ggwA5 MET 115 HE3 -0.00 0.02 -0.03 -0.04 2.10 2.05 1ggwA5 ASP 116 H 0.01 0.33 -0.54 -0.55 8.40 7.65 1ggwA5 ASP 116 HA 0.01 -0.02 0.38 -0.75 4.63 4.25 1ggwA5 ASP 116 HB2 0.01 0.13 0.32 -0.04 2.71 3.13 1ggwA5 ASP 116 HB3 0.01 -0.01 -0.00 -0.04 2.70 2.65 1ggwA5 GLU 117 H 0.01 0.47 -0.14 -0.55 8.60 8.39 1ggwA5 GLU 117 HA 0.02 0.06 0.44 -0.75 4.29 4.06 1ggwA5 GLU 117 HB2 0.02 0.15 0.17 -0.04 2.09 2.39 1ggwA5 GLU 117 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.95 1ggwA5 GLU 117 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 1ggwA5 GLU 117 HG3 0.01 -0.01 0.03 -0.04 2.34 2.34 1ggwA5 LEU 118 H 0.03 0.38 -0.15 -0.55 8.37 8.09 1ggwA5 LEU 118 HA 0.06 0.05 0.39 -0.75 4.35 4.11 1ggwA5 LEU 118 HB2 0.09 -0.03 0.06 -0.04 1.64 1.72 1ggwA5 LEU 118 HB3 0.04 0.12 0.13 -0.04 1.64 1.89 1ggwA5 LEU 118 HG 0.04 0.20 -0.02 -0.04 1.64 1.83 1ggwA5 LEU 118 HD13 0.18 -0.03 -0.22 -0.04 0.93 0.82 1ggwA5 LEU 118 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 1ggwA5 LEU 119 H 0.04 0.69 -0.21 -0.55 8.37 8.34 1ggwA5 LEU 119 HA 0.06 -0.05 0.46 -0.75 4.35 4.07 1ggwA5 LEU 119 HB2 0.02 0.20 0.15 -0.04 1.64 1.97 1ggwA5 LEU 119 HB3 0.03 0.03 -0.02 -0.04 1.64 1.63 1ggwA5 LEU 119 HG 0.04 -0.09 -0.07 -0.04 1.64 1.48 1ggwA5 LEU 119 HD13 0.01 0.00 -0.18 -0.04 0.93 0.72 1ggwA5 LEU 119 HD23 0.03 -0.07 -0.03 -0.04 0.89 0.79 1ggwA5 LYS 120 H 0.03 0.31 -0.36 -0.55 8.42 7.84 1ggwA5 LYS 120 HA 0.02 0.00 0.38 -0.75 4.32 3.97 1ggwA5 LYS 120 HB2 0.02 0.09 0.26 -0.04 1.87 2.19 1ggwA5 LYS 120 HB3 0.02 -0.03 -0.03 -0.04 1.79 1.71 1ggwA5 LYS 120 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 1ggwA5 LYS 120 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 1ggwA5 LYS 120 HD2 0.01 0.03 -0.11 -0.04 1.69 1.58 1ggwA5 LYS 120 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 1ggwA5 LYS 120 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.89 1ggwA5 LYS 120 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1ggwA5 GLY 121 H 0.03 0.32 -0.26 -0.55 8.43 7.98 1ggwA5 GLY 121 HA2 0.02 0.03 0.45 -0.51 4.01 4.00 1ggwA5 GLY 121 HA3 0.03 -0.03 0.28 -0.51 4.01 3.78 1ggwA5 VAL 122 H 0.05 0.36 -0.10 -0.55 8.24 8.01 1ggwA5 VAL 122 HA 0.02 0.14 0.69 -0.75 4.13 4.23 1ggwA5 VAL 122 HB 0.08 -0.08 0.11 -0.04 2.12 2.19 1ggwA5 VAL 122 HG13 0.03 -0.02 -0.15 -0.04 0.97 0.78 1ggwA5 VAL 122 HG23 0.07 0.04 -0.03 -0.04 0.95 0.99 1ggwA5 PRO 123 HA 0.02 0.17 0.43 -0.51 4.44 4.55 1ggwA5 PRO 123 HB2 0.01 -0.04 0.25 -0.04 2.28 2.46 1ggwA5 PRO 123 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 1ggwA5 PRO 123 HG2 0.01 -0.04 0.12 -0.04 2.03 2.07 1ggwA5 PRO 123 HG3 0.00 0.03 0.13 -0.04 2.03 2.15 1ggwA5 PRO 123 HD2 0.01 -0.02 0.20 -0.04 3.68 3.82 1ggwA5 PRO 123 HD3 0.01 0.39 0.29 -0.04 3.65 4.30 1ggwA5 VAL 124 H 0.03 0.74 0.16 -0.55 8.24 8.61 1ggwA5 VAL 124 HA 0.02 0.22 0.87 -0.75 4.13 4.48 1ggwA5 VAL 124 HB 0.04 -0.19 0.24 -0.04 2.12 2.17 1ggwA5 VAL 124 HG13 0.03 0.04 -0.18 -0.04 0.97 0.81 1ggwA5 VAL 124 HG23 0.08 -0.01 -0.14 -0.04 0.95 0.83 1ggwA5 LYS 125 H 0.03 0.19 0.22 -0.55 8.42 8.30 1ggwA5 LYS 125 HA 0.02 0.25 1.04 -0.75 4.32 4.86 1ggwA5 LYS 125 HB2 0.01 -0.00 0.17 -0.04 1.87 2.01 1ggwA5 LYS 125 HB3 0.01 0.02 0.03 -0.04 1.79 1.81 1ggwA5 LYS 125 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 1ggwA5 LYS 125 HG3 0.01 0.04 -0.18 -0.04 1.46 1.28 1ggwA5 LYS 125 HD2 0.01 0.05 -0.01 -0.04 1.69 1.69 1ggwA5 LYS 125 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 1ggwA5 LYS 125 HE2 0.00 -0.04 0.00 -0.04 2.99 2.91 1ggwA5 LYS 125 HE3 0.00 0.03 0.00 -0.04 2.99 2.99 1ggwA5 ASP 126 H 0.01 0.32 0.15 -0.55 8.40 8.32 1ggwA5 ASP 126 HA -0.01 0.11 0.34 -0.75 4.63 4.31 1ggwA5 ASP 126 HB2 -0.02 0.06 -0.22 -0.04 2.71 2.50 1ggwA5 ASP 126 HB3 0.00 0.10 0.25 -0.04 2.70 3.01 1ggwA5 GLY 127 H 0.04 0.12 -0.69 -0.55 8.43 7.35 1ggwA5 GLY 127 HA2 0.11 0.20 0.19 -0.51 4.01 4.00 1ggwA5 GLY 127 HA3 0.05 0.11 0.58 -0.51 4.01 4.24 1ggwA5 MET 128 H 0.09 0.23 -0.01 -0.55 8.47 8.24 1ggwA5 MET 128 HA 0.17 -0.22 1.08 -0.75 4.52 4.80 1ggwA5 MET 128 HB2 0.07 -0.05 0.14 -0.04 2.15 2.26 1ggwA5 MET 128 HB3 0.06 0.22 0.21 -0.04 2.03 2.48 1ggwA5 MET 128 HG2 0.06 0.10 -0.01 -0.04 2.63 2.74 1ggwA5 MET 128 HG3 0.07 -0.24 0.05 -0.04 2.56 2.40 1ggwA5 MET 128 HE3 0.03 0.02 0.07 -0.04 2.10 2.17 1ggwA5 VAL 129 H 0.31 -0.04 0.23 -0.55 8.24 8.19 1ggwA5 VAL 129 HA 0.02 0.35 0.73 -0.75 4.13 4.47 1ggwA5 VAL 129 HB -0.64 -0.14 0.06 -0.04 2.12 1.36 1ggwA5 VAL 129 HG13 -0.24 -0.02 0.14 -0.04 0.97 0.81 1ggwA5 VAL 129 HG23 0.07 0.06 -0.33 -0.04 0.95 0.71 1ggwA5 ASN 130 H 0.12 -0.04 0.08 -0.55 8.53 8.14 1ggwA5 ASN 130 HA 0.11 -0.04 0.02 -0.75 4.76 4.09 1ggwA5 ASN 130 HB2 0.02 0.04 -0.32 -0.04 2.88 2.58 1ggwA5 ASN 130 HB3 0.03 0.13 0.05 -0.04 2.79 2.97 1ggwA5 ASN 130 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 1ggwA5 ASN 130 HD22 -0.00 0.10 0.06 -0.04 7.74 7.85 1ggwA5 TYR 131 H 0.42 -0.21 -0.37 -0.55 8.29 7.57 1ggwA5 TYR 131 HA 0.53 -0.07 0.22 -0.75 4.56 4.49 1ggwA5 TYR 131 HB2 0.05 -0.09 -0.17 -0.04 3.06 2.80 1ggwA5 TYR 131 HB3 0.04 0.22 0.04 -0.04 2.98 3.24 1ggwA5 TYR 131 HD2 0.03 -0.03 0.01 -0.04 7.15 7.12 1ggwA5 TYR 131 HE2 -0.15 0.03 -0.03 -0.04 6.85 6.66 1ggwA5 HIS 132 H -0.07 0.05 -0.23 -0.55 8.41 7.62 1ggwA5 HIS 132 HA -0.13 0.28 0.93 -0.75 4.63 4.96 1ggwA5 HIS 132 HB2 -0.06 0.14 -0.12 -0.04 3.26 3.19 1ggwA5 HIS 132 HB3 -0.12 -0.03 0.04 -0.04 3.20 3.04 1ggwA5 HIS 132 HD2 -0.03 0.08 -0.00 -0.04 6.97 6.97 1ggwA5 HIS 132 HE1 -0.04 0.01 -0.03 -0.04 7.75 7.64 1ggwA5 ASP 133 H -0.28 0.19 0.14 -0.55 8.40 7.90 1ggwA5 ASP 133 HA -0.14 0.16 0.39 -0.75 4.63 4.28 1ggwA5 ASP 133 HB2 -0.55 -0.09 0.13 -0.04 2.71 2.15 1ggwA5 ASP 133 HB3 -0.27 0.09 -0.03 -0.04 2.70 2.45 1ggwA5 PHE 134 H -0.80 -0.06 -0.30 -0.55 8.34 6.63 1ggwA5 PHE 134 HA -0.04 0.16 0.40 -0.75 4.62 4.39 1ggwA5 PHE 134 HB2 -0.15 0.02 -0.06 -0.04 3.15 2.92 1ggwA5 PHE 134 HB3 0.00 0.10 -0.02 -0.04 3.06 3.10 1ggwA5 PHE 134 HD2 0.06 0.07 -0.06 -0.04 7.28 7.31 1ggwA5 PHE 134 HE2 0.10 -0.11 -0.03 -0.04 7.38 7.29 1ggwA5 PHE 134 HZ 0.06 -0.03 -0.15 -0.04 7.32 7.15 1ggwA5 VAL 135 H -0.17 0.02 -0.31 -0.55 8.24 7.23 1ggwA5 VAL 135 HA -0.13 0.07 0.33 -0.75 4.13 3.65 1ggwA5 VAL 135 HB -0.33 0.11 -0.01 -0.04 2.12 1.85 1ggwA5 VAL 135 HG13 -0.18 0.01 -0.01 -0.04 0.97 0.75 1ggwA5 VAL 135 HG23 -0.70 -0.01 -0.06 -0.04 0.95 0.14 1ggwA5 GLN 136 H -0.21 0.41 -0.39 -0.55 8.47 7.73 1ggwA5 GLN 136 HA -0.15 0.07 0.33 -0.75 4.36 3.85 1ggwA5 GLN 136 HB2 -0.22 0.04 0.03 -0.04 2.15 1.96 1ggwA5 GLN 136 HB3 -0.12 -0.00 0.11 -0.04 2.02 1.97 1ggwA5 GLN 136 HG2 -0.06 0.04 -0.28 -0.04 2.40 2.06 1ggwA5 GLN 136 HG3 -0.08 0.01 -0.03 -0.04 2.39 2.25 1ggwA5 GLN 136 HE21 -0.01 0.03 -0.04 -0.04 6.97 6.91 1ggwA5 GLN 136 HE22 0.02 -0.03 -0.04 -0.04 7.69 7.59 1ggwA5 MET 137 H -0.07 0.40 -0.19 -0.55 8.47 8.07 1ggwA5 MET 137 HA -0.03 0.06 0.32 -0.75 4.52 4.12 1ggwA5 MET 137 HB2 -0.02 0.03 0.12 -0.04 2.15 2.24 1ggwA5 MET 137 HB3 0.01 0.03 0.04 -0.04 2.03 2.06 1ggwA5 MET 137 HG2 0.00 0.02 -0.07 -0.04 2.63 2.54 1ggwA5 MET 137 HG3 -0.01 -0.01 0.04 -0.04 2.56 2.54 1ggwA5 MET 137 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1ggwA5 ILE 138 H -0.03 0.30 -0.42 -0.55 8.25 7.55 1ggwA5 ILE 138 HA -0.01 0.01 0.37 -0.75 4.18 3.80 1ggwA5 ILE 138 HB -0.04 0.03 0.13 -0.04 1.89 1.98 1ggwA5 ILE 138 HG12 0.01 -0.01 -0.00 -0.04 1.49 1.45 1ggwA5 ILE 138 HG13 0.02 0.02 -0.03 -0.04 1.21 1.18 1ggwA5 ILE 138 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 1ggwA5 ILE 138 HD13 0.03 -0.04 -0.10 -0.04 0.88 0.73 1ggwA5 LEU 139 H -0.06 0.52 -0.24 -0.55 8.37 8.05 1ggwA5 LEU 139 HA -0.03 0.09 0.72 -0.75 4.35 4.37 1ggwA5 LEU 139 HB2 -0.07 0.11 0.18 -0.04 1.64 1.82 1ggwA5 LEU 139 HB3 -0.05 -0.06 0.19 -0.04 1.64 1.68 1ggwA5 LEU 139 HG -0.04 0.02 -0.07 -0.04 1.64 1.51 1ggwA5 LEU 139 HD13 -0.07 0.01 -0.00 -0.04 0.93 0.83 1ggwA5 LEU 139 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 1ggwA5 ALA 140 H -0.02 0.37 -0.54 -0.55 8.40 7.66 1ggwA5 ALA 140 HA -0.02 0.05 0.54 -0.75 4.34 4.15 1ggwA5 ALA 140 HB3 -0.03 0.06 0.00 -0.04 1.41 1.40 1ggwA5 ASN 141 H -0.02 0.22 -0.06 -0.55 8.53 8.13 1ggwA5 ASN 141 HA -0.01 0.24 0.70 -0.75 4.76 4.93 1ggwA5 ASN 141 HB2 -0.01 0.02 0.06 -0.04 2.88 2.91 1ggwA5 ASN 141 HB3 -0.01 -0.01 0.07 -0.04 2.79 2.80 1ggwA5 ASN 141 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 1ggwA5 ASN 141 HD22 -0.01 0.12 -0.05 -0.04 7.74 7.76