============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 12 1.000 -8.202 -6.055 -6.759 -99.200 -91.000 PHE 13 1.000 -0.094 -5.609 -3.502 -99.200 -91.000 TYR 17 0.840 15.021 -0.673 -6.615 -99.200 -91.000 PHE 19 1.000 15.453 -2.105 -11.078 -99.200 -91.000 PHE 24 1.000 9.287 -0.632 -2.423 -99.200 -91.000 TYR 47 0.840 -7.432 4.706 7.143 -99.200 -91.000 HIS 58 0.900 11.473 4.678 5.074 -99.200 -91.000 PHE 73 1.000 -7.570 3.367 -0.952 -99.200 -91.000 PHE 77 1.000 1.712 6.304 -0.398 -99.200 -91.000 PHE 79 1.000 8.187 4.785 0.289 -99.200 -91.000 TYR 80 0.840 13.806 9.327 -4.136 -99.200 -91.000 TYR 84 0.840 16.856 -5.643 -6.636 -99.200 -91.000 HIS 93 0.900 0.547 -4.836 8.365 -99.200 -91.000 PHE 94 1.000 0.059 -3.218 0.493 -99.200 -91.000 PHE 99 1.000 -11.771 10.001 10.422 -99.200 -91.000 PHE 102 1.000 -16.243 10.900 20.517 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugkA17 GLY 1 HA2 -0.01 -0.06 0.16 -0.51 4.01 3.59 1ugkA17 GLY 1 HA3 -0.01 -0.02 0.17 -0.51 4.01 3.64 1ugkA17 SER 2 H -0.00 0.13 0.11 -0.55 8.46 8.15 1ugkA17 SER 2 HA -0.00 0.23 0.96 -0.75 4.49 4.92 1ugkA17 SER 2 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.95 1ugkA17 SER 2 HB3 -0.00 -0.04 -0.04 -0.04 3.93 3.81 1ugkA17 SER 3 H -0.00 0.21 -0.11 -0.55 8.46 8.01 1ugkA17 SER 3 HA -0.00 -0.01 0.39 -0.75 4.49 4.12 1ugkA17 SER 3 HB2 -0.00 -0.01 -0.38 -0.04 3.95 3.51 1ugkA17 SER 3 HB3 -0.00 -0.04 -0.01 -0.04 3.93 3.84 1ugkA17 GLY 4 H -0.00 0.12 0.11 -0.55 8.43 8.11 1ugkA17 GLY 4 HA2 -0.00 0.02 0.39 -0.51 4.01 3.91 1ugkA17 GLY 4 HA3 -0.00 0.01 0.54 -0.51 4.01 4.05 1ugkA17 SER 5 H -0.00 0.09 0.24 -0.55 8.46 8.24 1ugkA17 SER 5 HA -0.00 0.03 0.39 -0.75 4.49 4.15 1ugkA17 SER 5 HB2 -0.00 -0.07 -0.57 -0.04 3.95 3.27 1ugkA17 SER 5 HB3 -0.00 0.00 0.02 -0.04 3.93 3.91 1ugkA17 SER 6 H -0.00 0.24 0.01 -0.55 8.46 8.17 1ugkA17 SER 6 HA 0.00 -0.01 0.41 -0.75 4.49 4.14 1ugkA17 SER 6 HB2 0.00 -0.07 -0.37 -0.04 3.95 3.47 1ugkA17 SER 6 HB3 0.00 -0.04 0.05 -0.04 3.93 3.91 1ugkA17 GLY 7 H 0.00 0.08 0.09 -0.55 8.43 8.05 1ugkA17 GLY 7 HA2 0.00 -0.03 0.44 -0.51 4.01 3.92 1ugkA17 GLY 7 HA3 0.00 0.15 0.60 -0.51 4.01 4.25 1ugkA17 LEU 8 H -0.00 0.16 0.24 -0.55 8.37 8.21 1ugkA17 LEU 8 HA -0.01 0.17 0.90 -0.75 4.35 4.66 1ugkA17 LEU 8 HB2 -0.01 0.21 0.15 -0.04 1.64 1.95 1ugkA17 LEU 8 HB3 -0.02 0.02 -0.04 -0.04 1.64 1.56 1ugkA17 LEU 8 HG -0.01 -0.17 -0.12 -0.04 1.64 1.31 1ugkA17 LEU 8 HD13 -0.01 0.01 -0.30 -0.04 0.93 0.59 1ugkA17 LEU 8 HD23 -0.01 0.02 -0.03 -0.04 0.89 0.83 1ugkA17 GLY 9 H -0.02 0.21 0.38 -0.55 8.43 8.46 1ugkA17 GLY 9 HA2 -0.03 -0.02 0.53 -0.51 4.01 3.98 1ugkA17 GLY 9 HA3 -0.05 0.42 0.61 -0.51 4.01 4.48 1ugkA17 THR 10 H -0.14 0.61 0.38 -0.55 8.28 8.58 1ugkA17 THR 10 HA -0.07 0.22 1.12 -0.75 4.39 4.91 1ugkA17 THR 10 HB -0.25 -0.02 0.09 -0.04 4.32 4.11 1ugkA17 THR 10 HG23 0.02 0.04 -0.00 -0.04 1.22 1.23 1ugkA17 LEU 11 H -0.09 0.39 0.32 -0.55 8.37 8.45 1ugkA17 LEU 11 HA -0.27 0.17 0.94 -0.75 4.35 4.45 1ugkA17 LEU 11 HB2 -0.12 0.06 -0.20 -0.04 1.64 1.34 1ugkA17 LEU 11 HB3 -0.05 -0.01 -0.01 -0.04 1.64 1.52 1ugkA17 LEU 11 HG -0.35 -0.04 -0.19 -0.04 1.64 1.02 1ugkA17 LEU 11 HD13 -0.74 -0.03 -0.30 -0.04 0.93 -0.17 1ugkA17 LEU 11 HD23 -0.13 -0.02 -0.26 -0.04 0.89 0.44 1ugkA17 PHE 12 H -0.11 0.57 0.28 -0.55 8.34 8.53 1ugkA17 PHE 12 HA 0.14 0.25 1.11 -0.75 4.62 5.38 1ugkA17 PHE 12 HB2 0.05 -0.04 0.21 -0.04 3.15 3.33 1ugkA17 PHE 12 HB3 0.03 0.00 0.09 -0.04 3.06 3.14 1ugkA17 PHE 12 HD2 0.04 0.03 -0.11 -0.04 7.28 7.19 1ugkA17 PHE 12 HE2 0.02 0.00 -0.08 -0.04 7.38 7.28 1ugkA17 PHE 12 HZ 0.02 0.02 -0.06 -0.04 7.32 7.26 1ugkA17 PHE 13 H 0.02 0.70 0.47 -0.55 8.34 8.98 1ugkA17 PHE 13 HA 0.04 -0.14 0.56 -0.75 4.62 4.32 1ugkA17 PHE 13 HB2 -0.01 0.24 0.19 -0.04 3.15 3.52 1ugkA17 PHE 13 HB3 -0.23 0.06 -0.17 -0.04 3.06 2.68 1ugkA17 PHE 13 HD2 0.10 -0.07 -0.37 -0.04 7.28 6.91 1ugkA17 PHE 13 HE2 0.22 -0.03 -0.31 -0.04 7.38 7.22 1ugkA17 PHE 13 HZ 0.23 0.04 -0.23 -0.04 7.32 7.32 1ugkA17 SER 14 H 0.21 0.59 0.24 -0.55 8.46 8.95 1ugkA17 SER 14 HA -0.08 0.17 0.98 -0.75 4.49 4.81 1ugkA17 SER 14 HB2 0.03 0.06 -0.11 -0.04 3.95 3.88 1ugkA17 SER 14 HB3 -0.03 -0.05 -0.08 -0.04 3.93 3.73 1ugkA17 LEU 15 H 0.13 0.22 0.23 -0.55 8.37 8.40 1ugkA17 LEU 15 HA 0.26 0.11 0.77 -0.75 4.35 4.73 1ugkA17 LEU 15 HB2 0.25 0.00 0.09 -0.04 1.64 1.94 1ugkA17 LEU 15 HB3 0.43 -0.01 0.05 -0.04 1.64 2.07 1ugkA17 LEU 15 HG 0.45 0.00 -0.04 -0.04 1.64 2.01 1ugkA17 LEU 15 HD13 0.49 -0.01 -0.14 -0.04 0.93 1.22 1ugkA17 LEU 15 HD23 0.41 0.01 -0.09 -0.04 0.89 1.18 1ugkA17 GLU 16 H 0.27 0.59 0.36 -0.55 8.60 9.27 1ugkA17 GLU 16 HA 0.23 0.12 0.60 -0.75 4.29 4.49 1ugkA17 GLU 16 HB2 0.11 0.09 -0.08 -0.04 2.09 2.17 1ugkA17 GLU 16 HB3 0.08 -0.01 -0.09 -0.04 1.99 1.93 1ugkA17 GLU 16 HG2 0.07 -0.09 -0.34 -0.04 2.34 1.94 1ugkA17 GLU 16 HG3 0.17 0.05 -0.18 -0.04 2.34 2.34 1ugkA17 TYR 17 H 0.36 0.26 0.12 -0.55 8.29 8.49 1ugkA17 TYR 17 HA 0.20 0.09 1.02 -0.75 4.56 5.12 1ugkA17 TYR 17 HB2 0.02 -0.02 0.05 -0.04 3.06 3.08 1ugkA17 TYR 17 HB3 -0.25 0.01 0.13 -0.04 2.98 2.84 1ugkA17 TYR 17 HD2 -1.46 -0.07 -0.03 -0.04 7.15 5.55 1ugkA17 TYR 17 HE2 -0.29 0.05 -0.19 -0.04 6.85 6.37 1ugkA17 ASN 18 H -0.28 0.56 -0.10 -0.55 8.53 8.16 1ugkA17 ASN 18 HA -0.02 0.15 0.44 -0.75 4.76 4.57 1ugkA17 ASN 18 HB2 -0.15 0.06 -0.20 -0.04 2.88 2.55 1ugkA17 ASN 18 HB3 -0.17 -0.10 0.04 -0.04 2.79 2.52 1ugkA17 ASN 18 HD21 0.02 0.03 -0.09 -0.04 7.03 6.95 1ugkA17 ASN 18 HD22 0.07 0.06 -0.07 -0.04 7.74 7.77 1ugkA17 PHE 19 H 0.15 0.68 -0.21 -0.55 8.34 8.40 1ugkA17 PHE 19 HA -0.13 0.02 0.29 -0.75 4.62 4.05 1ugkA17 PHE 19 HB2 0.01 -0.00 0.15 -0.04 3.15 3.27 1ugkA17 PHE 19 HB3 0.02 0.05 -0.03 -0.04 3.06 3.06 1ugkA17 PHE 19 HD2 0.08 0.10 0.07 -0.04 7.28 7.49 1ugkA17 PHE 19 HE2 -0.11 0.03 -0.03 -0.04 7.38 7.22 1ugkA17 PHE 19 HZ -0.31 -0.12 -0.07 -0.04 7.32 6.79 1ugkA17 GLU 20 H 0.12 0.09 -0.26 -0.55 8.60 8.00 1ugkA17 GLU 20 HA 0.07 0.07 0.34 -0.75 4.29 4.01 1ugkA17 GLU 20 HB2 0.05 0.01 0.07 -0.04 2.09 2.18 1ugkA17 GLU 20 HB3 0.04 -0.07 0.03 -0.04 1.99 1.94 1ugkA17 GLU 20 HG2 0.03 0.01 -0.12 -0.04 2.34 2.22 1ugkA17 GLU 20 HG3 0.03 0.03 0.01 -0.04 2.34 2.37 1ugkA17 ARG 21 H 0.02 0.09 -0.21 -0.55 8.46 7.81 1ugkA17 ARG 21 HA 0.04 0.21 0.83 -0.75 4.34 4.67 1ugkA17 ARG 21 HB2 0.20 -0.05 0.00 -0.04 1.90 2.01 1ugkA17 ARG 21 HB3 0.11 0.00 0.11 -0.04 1.80 1.99 1ugkA17 ARG 21 HG2 0.03 0.06 -0.09 -0.04 1.67 1.64 1ugkA17 ARG 21 HG3 0.06 -0.12 -0.13 -0.04 1.67 1.44 1ugkA17 ARG 21 HD2 0.18 -0.03 -0.05 -0.04 3.22 3.28 1ugkA17 ARG 21 HD3 0.09 0.01 -0.03 -0.04 3.22 3.25 1ugkA17 LYS 22 H -0.04 0.54 -0.58 -0.55 8.42 7.79 1ugkA17 LYS 22 HA -0.31 -0.09 0.23 -0.75 4.32 3.39 1ugkA17 LYS 22 HB2 0.05 0.01 -0.22 -0.04 1.87 1.66 1ugkA17 LYS 22 HB3 0.08 -0.07 0.17 -0.04 1.79 1.92 1ugkA17 LYS 22 HG2 0.08 0.08 0.12 -0.04 1.46 1.69 1ugkA17 LYS 22 HG3 0.09 0.02 0.03 -0.04 1.46 1.56 1ugkA17 LYS 22 HD2 0.26 -0.10 0.04 -0.04 1.69 1.86 1ugkA17 LYS 22 HD3 0.17 -0.02 0.04 -0.04 1.68 1.83 1ugkA17 LYS 22 HE2 0.10 0.06 0.02 -0.04 2.99 3.12 1ugkA17 LYS 22 HE3 0.13 -0.04 0.03 -0.04 2.99 3.06 1ugkA17 ALA 23 H -0.49 0.19 -0.24 -0.55 8.40 7.31 1ugkA17 ALA 23 HA -0.03 0.24 0.96 -0.75 4.34 4.75 1ugkA17 ALA 23 HB3 -0.21 -0.04 -0.11 -0.04 1.41 1.00 1ugkA17 PHE 24 H 0.11 0.79 0.43 -0.55 8.34 9.11 1ugkA17 PHE 24 HA 0.15 0.08 1.10 -0.75 4.62 5.20 1ugkA17 PHE 24 HB2 0.27 0.03 -0.09 -0.04 3.15 3.32 1ugkA17 PHE 24 HB3 0.34 -0.00 0.09 -0.04 3.06 3.45 1ugkA17 PHE 24 HD2 0.25 -0.02 -0.02 -0.04 7.28 7.45 1ugkA17 PHE 24 HE2 0.15 -0.04 -0.10 -0.04 7.38 7.35 1ugkA17 PHE 24 HZ 0.17 -0.01 -0.10 -0.04 7.32 7.34 1ugkA17 VAL 25 H 0.19 0.64 0.40 -0.55 8.24 8.92 1ugkA17 VAL 25 HA -0.33 0.30 0.94 -0.75 4.13 4.28 1ugkA17 VAL 25 HB -0.01 0.05 0.05 -0.04 2.12 2.16 1ugkA17 VAL 25 HG13 -0.12 -0.02 -0.25 -0.04 0.97 0.55 1ugkA17 VAL 25 HG23 -0.10 -0.02 -0.37 -0.04 0.95 0.42 1ugkA17 VAL 26 H -0.22 0.51 0.12 -0.55 8.24 8.10 1ugkA17 VAL 26 HA -0.00 0.15 0.99 -0.75 4.13 4.52 1ugkA17 VAL 26 HB 0.21 0.01 0.13 -0.04 2.12 2.42 1ugkA17 VAL 26 HG13 0.33 0.00 -0.18 -0.04 0.97 1.08 1ugkA17 VAL 26 HG23 -0.58 -0.02 -0.24 -0.04 0.95 0.06 1ugkA17 ASN 27 H 0.09 0.43 0.11 -0.55 8.53 8.61 1ugkA17 ASN 27 HA -0.02 0.20 0.80 -0.75 4.76 4.98 1ugkA17 ASN 27 HB2 0.01 -0.06 -0.00 -0.04 2.88 2.78 1ugkA17 ASN 27 HB3 0.07 0.25 0.23 -0.04 2.79 3.30 1ugkA17 ASN 27 HD21 -0.04 0.25 -0.25 -0.04 7.03 6.94 1ugkA17 ASN 27 HD22 0.00 -0.05 -0.43 -0.04 7.74 7.22 1ugkA17 ILE 28 H 0.02 0.78 0.21 -0.55 8.25 8.70 1ugkA17 ILE 28 HA 0.06 0.10 0.94 -0.75 4.18 4.52 1ugkA17 ILE 28 HB 0.09 -0.07 0.09 -0.04 1.89 1.96 1ugkA17 ILE 28 HG12 -0.09 0.01 -0.23 -0.04 1.49 1.15 1ugkA17 ILE 28 HG13 0.24 0.06 -0.39 -0.04 1.21 1.08 1ugkA17 ILE 28 HG23 -0.05 0.01 -0.13 -0.04 0.93 0.72 1ugkA17 ILE 28 HD13 0.27 -0.01 -0.20 -0.04 0.88 0.90 1ugkA17 LYS 29 H 0.16 0.21 0.25 -0.55 8.42 8.48 1ugkA17 LYS 29 HA 0.11 0.02 0.38 -0.75 4.32 4.07 1ugkA17 LYS 29 HB2 0.15 -0.06 -0.18 -0.04 1.87 1.73 1ugkA17 LYS 29 HB3 0.25 0.12 -0.01 -0.04 1.79 2.11 1ugkA17 LYS 29 HG2 0.16 -0.04 0.05 -0.04 1.46 1.59 1ugkA17 LYS 29 HG3 0.09 0.03 0.04 -0.04 1.46 1.58 1ugkA17 LYS 29 HD2 0.04 0.03 -0.07 -0.04 1.69 1.64 1ugkA17 LYS 29 HD3 0.05 -0.01 -0.11 -0.04 1.68 1.57 1ugkA17 LYS 29 HE2 -0.05 0.00 -0.05 -0.04 2.99 2.85 1ugkA17 LYS 29 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 1ugkA17 GLU 30 H 0.20 0.10 0.17 -0.55 8.60 8.52 1ugkA17 GLU 30 HA 0.05 0.10 1.09 -0.75 4.29 4.79 1ugkA17 GLU 30 HB2 -0.08 0.32 0.14 -0.04 2.09 2.43 1ugkA17 GLU 30 HB3 -0.01 -0.10 0.05 -0.04 1.99 1.89 1ugkA17 GLU 30 HG2 0.13 -0.03 -0.03 -0.04 2.34 2.36 1ugkA17 GLU 30 HG3 0.29 -0.08 -0.14 -0.04 2.34 2.37 1ugkA17 ALA 31 H -0.10 0.66 0.23 -0.55 8.40 8.65 1ugkA17 ALA 31 HA -0.27 0.08 1.00 -0.75 4.34 4.40 1ugkA17 ALA 31 HB3 0.04 0.04 -0.01 -0.04 1.41 1.43 1ugkA17 ARG 32 H -0.36 0.17 0.12 -0.55 8.46 7.84 1ugkA17 ARG 32 HA -0.04 0.22 1.03 -0.75 4.34 4.79 1ugkA17 ARG 32 HB2 0.02 -0.05 0.04 -0.04 1.90 1.87 1ugkA17 ARG 32 HB3 0.03 0.03 -0.06 -0.04 1.80 1.76 1ugkA17 ARG 32 HG2 0.03 0.06 0.03 -0.04 1.67 1.75 1ugkA17 ARG 32 HG3 0.14 -0.03 -0.11 -0.04 1.67 1.64 1ugkA17 ARG 32 HD2 0.10 -0.01 -0.03 -0.04 3.22 3.24 1ugkA17 ARG 32 HD3 0.04 0.00 0.00 -0.04 3.22 3.23 1ugkA17 GLY 33 H -0.02 0.12 0.17 -0.55 8.43 8.15 1ugkA17 GLY 33 HA2 -0.01 -0.01 0.38 -0.51 4.01 3.86 1ugkA17 GLY 33 HA3 -0.02 0.05 0.70 -0.51 4.01 4.23 1ugkA17 LEU 34 H -0.01 0.11 0.18 -0.55 8.37 8.10 1ugkA17 LEU 34 HA -0.02 0.29 0.93 -0.75 4.35 4.80 1ugkA17 LEU 34 HB2 -0.01 0.04 0.23 -0.04 1.64 1.86 1ugkA17 LEU 34 HB3 0.00 -0.03 -0.05 -0.04 1.64 1.52 1ugkA17 LEU 34 HG -0.02 0.13 -0.13 -0.04 1.64 1.57 1ugkA17 LEU 34 HD13 0.03 -0.03 -0.14 -0.04 0.93 0.75 1ugkA17 LEU 34 HD23 -0.03 -0.02 -0.54 -0.04 0.89 0.27 1ugkA17 PRO 35 HA -0.01 -0.02 0.58 -0.51 4.44 4.48 1ugkA17 PRO 35 HB2 -0.01 0.11 0.01 -0.04 2.28 2.34 1ugkA17 PRO 35 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 1ugkA17 PRO 35 HG2 -0.01 0.00 0.08 -0.04 2.03 2.06 1ugkA17 PRO 35 HG3 -0.01 0.08 0.15 -0.04 2.03 2.20 1ugkA17 PRO 35 HD2 -0.01 0.01 0.15 -0.04 3.68 3.78 1ugkA17 PRO 35 HD3 -0.01 0.51 0.19 -0.04 3.65 4.29 1ugkA17 ALA 36 H -0.01 0.07 0.16 -0.55 8.40 8.08 1ugkA17 ALA 36 HA -0.00 -0.06 0.19 -0.75 4.34 3.71 1ugkA17 ALA 36 HB3 -0.01 0.04 -0.02 -0.04 1.41 1.38 1ugkA17 MET 37 H -0.01 -0.08 0.17 -0.55 8.47 8.00 1ugkA17 MET 37 HA -0.01 0.30 0.96 -0.75 4.52 5.01 1ugkA17 MET 37 HB2 -0.01 -0.14 0.06 -0.04 2.15 2.02 1ugkA17 MET 37 HB3 -0.02 -0.02 -0.01 -0.04 2.03 1.95 1ugkA17 MET 37 HG2 -0.01 0.18 -0.23 -0.04 2.63 2.53 1ugkA17 MET 37 HG3 -0.01 -0.05 -0.10 -0.04 2.56 2.36 1ugkA17 MET 37 HE3 -0.01 0.01 -0.18 -0.04 2.10 1.87 1ugkA17 ASP 38 H -0.01 0.00 0.24 -0.55 8.40 8.08 1ugkA17 ASP 38 HA -0.04 0.26 0.80 -0.75 4.63 4.90 1ugkA17 ASP 38 HB2 -0.03 0.01 0.14 -0.04 2.71 2.78 1ugkA17 ASP 38 HB3 -0.02 -0.08 0.04 -0.04 2.70 2.59 1ugkA17 GLU 39 H -0.03 0.19 0.04 -0.55 8.60 8.25 1ugkA17 GLU 39 HA -0.02 0.19 0.95 -0.75 4.29 4.66 1ugkA17 GLU 39 HB2 -0.02 -0.00 0.17 -0.04 2.09 2.20 1ugkA17 GLU 39 HB3 -0.02 0.03 0.13 -0.04 1.99 2.09 1ugkA17 GLU 39 HG2 -0.02 0.07 -0.54 -0.04 2.34 1.80 1ugkA17 GLU 39 HG3 -0.02 0.03 -0.08 -0.04 2.34 2.23 1ugkA17 GLN 40 H -0.01 0.02 -0.17 -0.55 8.47 7.76 1ugkA17 GLN 40 HA -0.01 0.31 1.03 -0.75 4.36 4.94 1ugkA17 GLN 40 HB2 -0.01 -0.13 0.09 -0.04 2.15 2.06 1ugkA17 GLN 40 HB3 -0.01 0.08 -0.01 -0.04 2.02 2.04 1ugkA17 GLN 40 HG2 -0.02 0.12 -0.24 -0.04 2.40 2.22 1ugkA17 GLN 40 HG3 -0.03 -0.05 -0.10 -0.04 2.39 2.17 1ugkA17 GLN 40 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.89 1ugkA17 GLN 40 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.63 1ugkA17 SER 41 H -0.01 0.00 0.06 -0.55 8.46 7.97 1ugkA17 SER 41 HA -0.00 0.29 0.81 -0.75 4.49 4.84 1ugkA17 SER 41 HB2 -0.00 -0.04 -0.11 -0.04 3.95 3.76 1ugkA17 SER 41 HB3 -0.00 0.00 0.12 -0.04 3.93 4.01 1ugkA17 MET 42 H -0.01 0.09 -0.06 -0.55 8.47 7.95 1ugkA17 MET 42 HA -0.01 0.10 0.34 -0.75 4.52 4.20 1ugkA17 MET 42 HB2 -0.00 -0.04 -0.35 -0.04 2.15 1.72 1ugkA17 MET 42 HB3 -0.00 0.08 0.25 -0.04 2.03 2.31 1ugkA17 MET 42 HG2 -0.01 0.02 0.08 -0.04 2.63 2.68 1ugkA17 MET 42 HG3 -0.00 0.01 0.02 -0.04 2.56 2.55 1ugkA17 MET 42 HE3 -0.00 0.00 0.06 -0.04 2.10 2.12 1ugkA17 THR 43 H -0.00 -0.13 -0.18 -0.55 8.28 7.42 1ugkA17 THR 43 HA 0.00 0.25 0.78 -0.75 4.39 4.67 1ugkA17 THR 43 HB 0.00 0.22 -0.21 -0.04 4.32 4.29 1ugkA17 THR 43 HG23 0.00 -0.06 -0.13 -0.04 1.22 1.00 1ugkA17 SER 44 H 0.02 0.14 0.18 -0.55 8.46 8.26 1ugkA17 SER 44 HA 0.01 0.07 0.51 -0.75 4.49 4.34 1ugkA17 SER 44 HB2 0.03 0.08 0.02 -0.04 3.95 4.05 1ugkA17 SER 44 HB3 0.01 -0.12 0.17 -0.04 3.93 3.95 1ugkA17 ASP 45 H 0.07 0.16 0.07 -0.55 8.40 8.15 1ugkA17 ASP 45 HA 0.11 0.34 1.04 -0.75 4.63 5.36 1ugkA17 ASP 45 HB2 0.22 -0.05 0.30 -0.04 2.71 3.14 1ugkA17 ASP 45 HB3 0.18 0.37 0.16 -0.04 2.70 3.37 1ugkA17 PRO 46 HA 0.13 0.05 0.68 -0.51 4.44 4.80 1ugkA17 PRO 46 HB2 0.08 0.03 -0.13 -0.04 2.28 2.22 1ugkA17 PRO 46 HB3 0.03 0.01 -0.10 -0.04 2.02 1.92 1ugkA17 PRO 46 HG2 0.07 0.09 -0.05 -0.04 2.03 2.10 1ugkA17 PRO 46 HG3 0.04 0.01 -0.11 -0.04 2.03 1.92 1ugkA17 PRO 46 HD2 0.09 0.26 -0.04 -0.04 3.68 3.94 1ugkA17 PRO 46 HD3 0.07 -0.25 -0.69 -0.04 3.65 2.74 1ugkA17 TYR 47 H -0.19 1.07 0.47 -0.55 8.29 9.09 1ugkA17 TYR 47 HA 0.14 0.01 0.62 -0.75 4.56 4.57 1ugkA17 TYR 47 HB2 -0.05 0.08 0.09 -0.04 3.06 3.14 1ugkA17 TYR 47 HB3 0.13 0.04 -0.20 -0.04 2.98 2.91 1ugkA17 TYR 47 HD2 0.03 0.10 -0.18 -0.04 7.15 7.06 1ugkA17 TYR 47 HE2 0.07 -0.04 -0.39 -0.04 6.85 6.45 1ugkA17 ILE 48 H -0.64 0.09 0.15 -0.55 8.25 7.30 1ugkA17 ILE 48 HA -0.17 0.36 0.75 -0.75 4.18 4.35 1ugkA17 ILE 48 HB -0.35 -0.04 -0.03 -0.04 1.89 1.43 1ugkA17 ILE 48 HG12 -0.09 0.04 -0.23 -0.04 1.49 1.16 1ugkA17 ILE 48 HG13 -0.21 -0.03 -0.09 -0.04 1.21 0.84 1ugkA17 ILE 48 HG23 -0.06 -0.04 -0.18 -0.04 0.93 0.61 1ugkA17 ILE 48 HD13 -0.08 0.01 -0.18 -0.04 0.88 0.59 1ugkA17 LYS 49 H -0.06 0.10 0.31 -0.55 8.42 8.21 1ugkA17 LYS 49 HA 0.02 0.15 1.13 -0.75 4.32 4.87 1ugkA17 LYS 49 HB2 -0.01 -0.05 0.22 -0.04 1.87 1.99 1ugkA17 LYS 49 HB3 0.03 0.10 0.04 -0.04 1.79 1.91 1ugkA17 LYS 49 HG2 0.18 0.00 -0.03 -0.04 1.46 1.57 1ugkA17 LYS 49 HG3 0.25 0.05 -0.21 -0.04 1.46 1.51 1ugkA17 LYS 49 HD2 0.29 -0.01 -0.07 -0.04 1.69 1.86 1ugkA17 LYS 49 HD3 0.10 0.00 -0.03 -0.04 1.68 1.71 1ugkA17 LYS 49 HE2 0.09 -0.02 -0.09 -0.04 2.99 2.93 1ugkA17 LYS 49 HE3 0.13 -0.02 -0.07 -0.04 2.99 2.99 1ugkA17 MET 50 H -0.06 0.67 0.42 -0.55 8.47 8.95 1ugkA17 MET 50 HA -0.00 0.15 0.81 -0.75 4.52 4.73 1ugkA17 MET 50 HB2 -0.03 -0.03 -0.05 -0.04 2.15 2.01 1ugkA17 MET 50 HB3 -0.16 -0.08 -0.02 -0.04 2.03 1.73 1ugkA17 MET 50 HG2 0.22 -0.01 -0.09 -0.04 2.63 2.71 1ugkA17 MET 50 HG3 0.25 0.00 -0.11 -0.04 2.56 2.66 1ugkA17 MET 50 HE3 0.10 -0.01 -0.16 -0.04 2.10 1.98 1ugkA17 THR 51 H -0.11 0.02 0.24 -0.55 8.28 7.87 1ugkA17 THR 51 HA -0.07 0.31 0.69 -0.75 4.39 4.56 1ugkA17 THR 51 HB 0.02 -0.06 0.04 -0.04 4.32 4.28 1ugkA17 THR 51 HG23 -0.05 0.01 -0.14 -0.04 1.22 1.00 1ugkA17 ILE 52 H -0.11 0.45 0.02 -0.55 8.25 8.07 1ugkA17 ILE 52 HA -0.06 0.14 0.75 -0.75 4.18 4.25 1ugkA17 ILE 52 HB -0.20 -0.13 0.16 -0.04 1.89 1.68 1ugkA17 ILE 52 HG12 -0.05 -0.01 -0.15 -0.04 1.49 1.25 1ugkA17 ILE 52 HG13 -0.26 0.15 -0.03 -0.04 1.21 1.03 1ugkA17 ILE 52 HG23 -0.12 0.03 -0.12 -0.04 0.93 0.68 1ugkA17 ILE 52 HD13 -0.25 -0.01 -0.07 -0.04 0.88 0.51 1ugkA17 LEU 53 H -0.08 1.12 0.39 -0.55 8.37 9.26 1ugkA17 LEU 53 HA -0.10 0.14 0.39 -0.75 4.35 4.02 1ugkA17 LEU 53 HB2 -0.08 0.08 0.03 -0.04 1.64 1.63 1ugkA17 LEU 53 HB3 -0.09 -0.01 0.02 -0.04 1.64 1.51 1ugkA17 LEU 53 HG -0.10 -0.05 -0.26 -0.04 1.64 1.19 1ugkA17 LEU 53 HD13 -0.16 -0.01 -0.17 -0.04 0.93 0.55 1ugkA17 LEU 53 HD23 -0.13 0.04 -0.04 -0.04 0.89 0.72 1ugkA17 PRO 54 HA -0.09 0.08 0.33 -0.51 4.44 4.25 1ugkA17 PRO 54 HB2 -0.07 0.05 -0.06 -0.04 2.28 2.16 1ugkA17 PRO 54 HB3 -0.07 0.05 0.06 -0.04 2.02 2.02 1ugkA17 PRO 54 HG2 -0.07 -0.03 0.09 -0.04 2.03 1.99 1ugkA17 PRO 54 HG3 -0.06 0.08 0.09 -0.04 2.03 2.10 1ugkA17 PRO 54 HD2 -0.08 -0.03 0.20 -0.04 3.68 3.73 1ugkA17 PRO 54 HD3 -0.07 0.46 0.31 -0.04 3.65 4.31 1ugkA17 GLU 55 H -0.10 0.17 -0.01 -0.55 8.60 8.11 1ugkA17 GLU 55 HA -0.09 0.03 0.35 -0.75 4.29 3.82 1ugkA17 GLU 55 HB2 -0.18 -0.18 0.06 -0.04 2.09 1.75 1ugkA17 GLU 55 HB3 -0.13 0.03 0.10 -0.04 1.99 1.94 1ugkA17 GLU 55 HG2 -0.14 -0.07 -0.33 -0.04 2.34 1.76 1ugkA17 GLU 55 HG3 -0.24 -0.03 0.02 -0.04 2.34 2.05 1ugkA17 LYS 56 H -0.13 0.96 -0.01 -0.55 8.42 8.69 1ugkA17 LYS 56 HA -0.09 -0.09 0.01 -0.75 4.32 3.40 1ugkA17 LYS 56 HB2 -0.09 0.28 -0.22 -0.04 1.87 1.80 1ugkA17 LYS 56 HB3 -0.07 0.09 0.32 -0.04 1.79 2.09 1ugkA17 LYS 56 HG2 -0.05 -0.03 0.10 -0.04 1.46 1.43 1ugkA17 LYS 56 HG3 -0.08 -0.06 -0.05 -0.04 1.46 1.23 1ugkA17 LYS 56 HD2 -0.07 0.04 -0.00 -0.04 1.69 1.61 1ugkA17 LYS 56 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.57 1ugkA17 LYS 56 HE2 -0.08 -0.01 -0.04 -0.04 2.99 2.81 1ugkA17 LYS 56 HE3 -0.12 -0.01 -0.04 -0.04 2.99 2.78 1ugkA17 LYS 57 H -0.15 -0.04 -0.36 -0.55 8.42 7.31 1ugkA17 LYS 57 HA -0.04 0.15 0.40 -0.75 4.32 4.08 1ugkA17 LYS 57 HB2 -0.17 -0.04 0.07 -0.04 1.87 1.69 1ugkA17 LYS 57 HB3 -0.09 -0.05 0.07 -0.04 1.79 1.68 1ugkA17 LYS 57 HG2 -0.03 0.07 -0.01 -0.04 1.46 1.45 1ugkA17 LYS 57 HG3 -0.05 -0.00 -0.01 -0.04 1.46 1.36 1ugkA17 LYS 57 HD2 0.04 -0.02 -0.02 -0.04 1.69 1.65 1ugkA17 LYS 57 HD3 0.07 -0.01 -0.07 -0.04 1.68 1.63 1ugkA17 LYS 57 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1ugkA17 LYS 57 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1ugkA17 HIS 58 H -0.30 0.04 0.02 -0.55 8.41 7.63 1ugkA17 HIS 58 HA -0.10 0.06 0.34 -0.75 4.63 4.17 1ugkA17 HIS 58 HB2 -0.35 -0.09 0.14 -0.04 3.26 2.92 1ugkA17 HIS 58 HB3 -0.54 0.05 -0.01 -0.04 3.20 2.66 1ugkA17 HIS 58 HD2 -0.27 -0.02 -0.02 -0.04 6.97 6.61 1ugkA17 HIS 58 HE1 0.00 0.03 0.01 -0.04 7.75 7.74 1ugkA17 LYS 59 H 0.00 0.20 0.35 -0.55 8.42 8.42 1ugkA17 LYS 59 HA -0.07 0.22 1.05 -0.75 4.32 4.77 1ugkA17 LYS 59 HB2 -0.02 -0.04 0.24 -0.04 1.87 2.01 1ugkA17 LYS 59 HB3 -0.03 -0.04 0.07 -0.04 1.79 1.75 1ugkA17 LYS 59 HG2 -0.04 -0.08 0.01 -0.04 1.46 1.31 1ugkA17 LYS 59 HG3 -0.04 0.22 -0.37 -0.04 1.46 1.23 1ugkA17 LYS 59 HD2 -0.03 0.20 0.11 -0.04 1.69 1.93 1ugkA17 LYS 59 HD3 -0.01 -0.11 0.07 -0.04 1.68 1.58 1ugkA17 LYS 59 HE2 -0.00 0.02 0.00 -0.04 2.99 2.96 1ugkA17 LYS 59 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.91 1ugkA17 VAL 60 H -0.17 0.42 0.18 -0.55 8.24 8.12 1ugkA17 VAL 60 HA -0.18 0.19 0.88 -0.75 4.13 4.27 1ugkA17 VAL 60 HB -0.98 0.02 0.08 -0.04 2.12 1.20 1ugkA17 VAL 60 HG13 -0.00 -0.01 -0.29 -0.04 0.97 0.62 1ugkA17 VAL 60 HG23 -0.66 -0.02 -0.16 -0.04 0.95 0.07 1ugkA17 LYS 61 H -0.20 0.29 0.23 -0.55 8.42 8.18 1ugkA17 LYS 61 HA -0.07 0.10 0.77 -0.75 4.32 4.37 1ugkA17 LYS 61 HB2 0.04 0.15 0.15 -0.04 1.87 2.17 1ugkA17 LYS 61 HB3 -0.02 0.04 -0.18 -0.04 1.79 1.59 1ugkA17 LYS 61 HG2 -0.05 -0.08 -0.05 -0.04 1.46 1.24 1ugkA17 LYS 61 HG3 -0.07 0.03 -0.30 -0.04 1.46 1.08 1ugkA17 LYS 61 HD2 -0.15 -0.02 -0.09 -0.04 1.69 1.39 1ugkA17 LYS 61 HD3 -0.10 0.05 -0.09 -0.04 1.68 1.50 1ugkA17 LYS 61 HE2 -0.02 0.03 -0.16 -0.04 2.99 2.80 1ugkA17 LYS 61 HE3 -0.05 -0.04 -0.10 -0.04 2.99 2.76 1ugkA17 THR 62 H 0.02 0.36 0.20 -0.55 8.28 8.31 1ugkA17 THR 62 HA 0.21 0.14 0.95 -0.75 4.39 4.94 1ugkA17 THR 62 HB 0.16 -0.02 0.01 -0.04 4.32 4.42 1ugkA17 THR 62 HG23 -0.53 0.01 0.08 -0.04 1.22 0.74 1ugkA17 ARG 63 H 0.10 0.12 0.13 -0.55 8.46 8.26 1ugkA17 ARG 63 HA 0.01 -0.00 0.30 -0.75 4.34 3.90 1ugkA17 ARG 63 HB2 0.05 0.05 -0.06 -0.04 1.90 1.91 1ugkA17 ARG 63 HB3 0.04 0.00 0.10 -0.04 1.80 1.90 1ugkA17 ARG 63 HG2 0.06 0.01 0.11 -0.04 1.67 1.82 1ugkA17 ARG 63 HG3 0.14 -0.10 0.12 -0.04 1.67 1.80 1ugkA17 ARG 63 HD2 0.08 0.05 0.05 -0.04 3.22 3.36 1ugkA17 ARG 63 HD3 0.07 0.00 -0.02 -0.04 3.22 3.23 1ugkA17 VAL 64 H -0.06 0.04 0.18 -0.55 8.24 7.85 1ugkA17 VAL 64 HA 0.30 0.05 0.44 -0.75 4.13 4.16 1ugkA17 VAL 64 HB -0.23 -0.02 0.07 -0.04 2.12 1.90 1ugkA17 VAL 64 HG13 -0.22 -0.04 0.10 -0.04 0.97 0.77 1ugkA17 VAL 64 HG23 0.31 -0.03 -0.20 -0.04 0.95 0.99 1ugkA17 LEU 65 H 0.28 0.11 0.28 -0.55 8.37 8.50 1ugkA17 LEU 65 HA 0.07 -0.02 0.34 -0.75 4.35 3.98 1ugkA17 LEU 65 HB2 0.02 0.01 0.07 -0.04 1.64 1.69 1ugkA17 LEU 65 HB3 0.00 0.04 0.01 -0.04 1.64 1.66 1ugkA17 LEU 65 HG 0.08 0.20 0.09 -0.04 1.64 1.96 1ugkA17 LEU 65 HD13 -0.35 0.00 -0.09 -0.04 0.93 0.45 1ugkA17 LEU 65 HD23 -0.02 -0.01 0.05 -0.04 0.89 0.87 1ugkA17 ARG 66 H 0.05 0.10 0.17 -0.55 8.46 8.22 1ugkA17 ARG 66 HA 0.09 0.15 0.88 -0.75 4.34 4.71 1ugkA17 ARG 66 HB2 0.04 -0.01 0.11 -0.04 1.90 2.00 1ugkA17 ARG 66 HB3 0.06 -0.05 0.01 -0.04 1.80 1.77 1ugkA17 ARG 66 HG2 0.06 0.00 0.01 -0.04 1.67 1.70 1ugkA17 ARG 66 HG3 0.07 -0.05 0.00 -0.04 1.67 1.66 1ugkA17 ARG 66 HD2 0.14 -0.10 0.01 -0.04 3.22 3.23 1ugkA17 ARG 66 HD3 0.12 0.32 -0.42 -0.04 3.22 3.21 1ugkA17 LYS 67 H 0.05 0.03 -0.11 -0.55 8.42 7.84 1ugkA17 LYS 67 HA 0.02 -0.18 0.38 -0.75 4.32 3.79 1ugkA17 LYS 67 HB2 0.02 0.12 -0.08 -0.04 1.87 1.89 1ugkA17 LYS 67 HB3 0.01 -0.02 0.04 -0.04 1.79 1.79 1ugkA17 LYS 67 HG2 0.02 -0.06 -0.05 -0.04 1.46 1.32 1ugkA17 LYS 67 HG3 0.02 -0.00 -0.12 -0.04 1.46 1.32 1ugkA17 LYS 67 HD2 0.01 0.00 -0.05 -0.04 1.69 1.61 1ugkA17 LYS 67 HD3 0.01 -0.04 -0.06 -0.04 1.68 1.55 1ugkA17 LYS 67 HE2 0.02 0.01 -0.07 -0.04 2.99 2.90 1ugkA17 LYS 67 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 1ugkA17 THR 68 H 0.02 0.28 0.13 -0.55 8.28 8.16 1ugkA17 THR 68 HA -0.01 -0.04 0.45 -0.75 4.39 4.04 1ugkA17 THR 68 HB -0.01 0.37 0.01 -0.04 4.32 4.65 1ugkA17 THR 68 HG23 -0.00 -0.02 -0.32 -0.04 1.22 0.84 1ugkA17 LEU 69 H -0.01 0.18 0.16 -0.55 8.37 8.15 1ugkA17 LEU 69 HA -0.00 0.13 0.54 -0.75 4.35 4.27 1ugkA17 LEU 69 HB2 -0.01 -0.03 0.18 -0.04 1.64 1.74 1ugkA17 LEU 69 HB3 -0.01 0.01 0.19 -0.04 1.64 1.79 1ugkA17 LEU 69 HG -0.00 0.00 0.19 -0.04 1.64 1.79 1ugkA17 LEU 69 HD13 -0.00 0.05 0.14 -0.04 0.93 1.07 1ugkA17 LEU 69 HD23 0.00 -0.02 -0.14 -0.04 0.89 0.69 1ugkA17 ASP 70 H -0.03 -0.01 -0.31 -0.55 8.40 7.50 1ugkA17 ASP 70 HA -0.05 0.42 1.02 -0.75 4.63 5.27 1ugkA17 ASP 70 HB2 -0.03 0.02 0.09 -0.04 2.71 2.76 1ugkA17 ASP 70 HB3 -0.02 -0.06 0.00 -0.04 2.70 2.58 1ugkA17 PRO 71 HA -0.21 0.05 0.53 -0.51 4.44 4.31 1ugkA17 PRO 71 HB2 -0.80 -0.04 -0.04 -0.04 2.28 1.35 1ugkA17 PRO 71 HB3 -0.14 0.07 0.03 -0.04 2.02 1.93 1ugkA17 PRO 71 HG2 -0.02 -0.06 -0.03 -0.04 2.03 1.88 1ugkA17 PRO 71 HG3 0.02 0.18 -0.03 -0.04 2.03 2.16 1ugkA17 PRO 71 HD2 -0.07 0.25 0.09 -0.04 3.68 3.91 1ugkA17 PRO 71 HD3 -0.04 0.17 -0.59 -0.04 3.65 3.14 1ugkA17 ALA 72 H -0.28 0.22 0.12 -0.55 8.40 7.91 1ugkA17 ALA 72 HA -0.28 0.04 0.98 -0.75 4.34 4.33 1ugkA17 ALA 72 HB3 -0.08 0.02 0.04 -0.04 1.41 1.34 1ugkA17 PHE 73 H -0.38 0.24 0.12 -0.55 8.34 7.77 1ugkA17 PHE 73 HA 0.01 0.11 0.59 -0.75 4.62 4.58 1ugkA17 PHE 73 HB2 0.02 0.26 0.22 -0.04 3.15 3.60 1ugkA17 PHE 73 HB3 0.04 -0.11 0.08 -0.04 3.06 3.03 1ugkA17 PHE 73 HD2 0.03 0.19 -0.02 -0.04 7.28 7.44 1ugkA17 PHE 73 HE2 0.04 0.06 -0.00 -0.04 7.38 7.44 1ugkA17 PHE 73 HZ 0.04 0.09 -0.14 -0.04 7.32 7.27 1ugkA17 ASP 74 H 0.17 0.45 0.16 -0.55 8.40 8.64 1ugkA17 ASP 74 HA 0.07 -0.02 0.28 -0.75 4.63 4.20 1ugkA17 ASP 74 HB2 0.02 -0.07 -0.34 -0.04 2.71 2.28 1ugkA17 ASP 74 HB3 0.01 0.08 0.08 -0.04 2.70 2.82 1ugkA17 GLU 75 H 0.07 0.18 -0.25 -0.55 8.60 8.05 1ugkA17 GLU 75 HA -0.13 0.21 0.72 -0.75 4.29 4.34 1ugkA17 GLU 75 HB2 -0.03 -0.03 0.02 -0.04 2.09 2.01 1ugkA17 GLU 75 HB3 -0.59 -0.04 -0.06 -0.04 1.99 1.26 1ugkA17 GLU 75 HG2 -0.07 0.17 0.04 -0.04 2.34 2.44 1ugkA17 GLU 75 HG3 -0.05 -0.09 0.07 -0.04 2.34 2.23 1ugkA17 THR 76 H -0.48 0.26 0.13 -0.55 8.28 7.64 1ugkA17 THR 76 HA -0.26 0.21 0.61 -0.75 4.39 4.21 1ugkA17 THR 76 HB -0.17 0.02 -0.05 -0.04 4.32 4.07 1ugkA17 THR 76 HG23 -0.14 -0.01 -0.29 -0.04 1.22 0.74 1ugkA17 PHE 77 H -0.12 0.37 0.06 -0.55 8.34 8.10 1ugkA17 PHE 77 HA -0.30 0.18 1.01 -0.75 4.62 4.76 1ugkA17 PHE 77 HB2 -0.06 -0.04 0.11 -0.04 3.15 3.12 1ugkA17 PHE 77 HB3 -0.27 0.08 -0.02 -0.04 3.06 2.82 1ugkA17 PHE 77 HD2 0.01 0.08 -0.04 -0.04 7.28 7.29 1ugkA17 PHE 77 HE2 0.01 0.04 -0.12 -0.04 7.38 7.28 1ugkA17 PHE 77 HZ -0.00 0.04 -0.62 -0.04 7.32 6.69 1ugkA17 THR 78 H -0.41 0.16 0.15 -0.55 8.28 7.63 1ugkA17 THR 78 HA -0.58 0.37 0.92 -0.75 4.39 4.35 1ugkA17 THR 78 HB -0.29 0.00 0.09 -0.04 4.32 4.08 1ugkA17 THR 78 HG23 -0.67 -0.02 -0.13 -0.04 1.22 0.36 1ugkA17 PHE 79 H -0.38 0.34 0.32 -0.55 8.34 8.07 1ugkA17 PHE 79 HA -0.21 0.11 0.74 -0.75 4.62 4.51 1ugkA17 PHE 79 HB2 0.13 -0.11 0.10 -0.04 3.15 3.23 1ugkA17 PHE 79 HB3 0.03 0.03 0.03 -0.04 3.06 3.12 1ugkA17 PHE 79 HD2 -0.12 -0.06 -0.08 -0.04 7.28 6.99 1ugkA17 PHE 79 HE2 -0.09 -0.05 -0.13 -0.04 7.38 7.07 1ugkA17 PHE 79 HZ -0.05 -0.04 -0.17 -0.04 7.32 7.02 1ugkA17 TYR 80 H 0.15 0.19 0.19 -0.55 8.29 8.28 1ugkA17 TYR 80 HA 0.08 0.26 1.02 -0.75 4.56 5.17 1ugkA17 TYR 80 HB2 0.05 0.00 0.07 -0.04 3.06 3.13 1ugkA17 TYR 80 HB3 0.04 0.08 0.11 -0.04 2.98 3.16 1ugkA17 TYR 80 HD2 0.01 0.14 -0.02 -0.04 7.15 7.23 1ugkA17 TYR 80 HE2 -0.03 0.00 -0.07 -0.04 6.85 6.72 1ugkA17 GLY 81 H 0.20 0.36 0.15 -0.55 8.43 8.59 1ugkA17 GLY 81 HA2 0.12 0.03 0.37 -0.51 4.01 4.02 1ugkA17 GLY 81 HA3 0.14 0.13 0.64 -0.51 4.01 4.42 1ugkA17 ILE 82 H 0.19 0.13 -0.80 -0.55 8.25 7.23 1ugkA17 ILE 82 HA 0.10 0.10 0.37 -0.75 4.18 4.00 1ugkA17 ILE 82 HB 0.24 -0.02 -0.08 -0.04 1.89 1.98 1ugkA17 ILE 82 HG12 0.11 0.01 -0.07 -0.04 1.49 1.49 1ugkA17 ILE 82 HG13 0.19 0.02 -0.09 -0.04 1.21 1.29 1ugkA17 ILE 82 HG23 0.05 -0.01 -0.30 -0.04 0.93 0.62 1ugkA17 ILE 82 HD13 0.36 -0.01 -0.13 -0.04 0.88 1.06 1ugkA17 PRO 83 HA 0.15 0.16 0.53 -0.51 4.44 4.77 1ugkA17 PRO 83 HB2 0.03 -0.17 0.05 -0.04 2.28 2.15 1ugkA17 PRO 83 HB3 0.06 0.13 0.12 -0.04 2.02 2.30 1ugkA17 PRO 83 HG2 -0.00 -0.04 0.10 -0.04 2.03 2.05 1ugkA17 PRO 83 HG3 0.03 0.12 0.11 -0.04 2.03 2.26 1ugkA17 PRO 83 HD2 0.02 0.02 0.19 -0.04 3.68 3.87 1ugkA17 PRO 83 HD3 0.06 0.37 0.32 -0.04 3.65 4.36 1ugkA17 TYR 84 H 0.24 0.26 0.14 -0.55 8.29 8.38 1ugkA17 TYR 84 HA -0.49 0.09 0.29 -0.75 4.56 3.68 1ugkA17 TYR 84 HB2 -0.55 0.07 0.10 -0.04 3.06 2.64 1ugkA17 TYR 84 HB3 -0.13 -0.00 0.09 -0.04 2.98 2.90 1ugkA17 TYR 84 HD2 -0.56 0.01 -0.01 -0.04 7.15 6.55 1ugkA17 TYR 84 HE2 -0.11 -0.02 0.01 -0.04 6.85 6.70 1ugkA17 THR 85 H -0.04 0.05 -0.56 -0.55 8.28 7.18 1ugkA17 THR 85 HA -0.34 0.12 0.51 -0.75 4.39 3.92 1ugkA17 THR 85 HB -0.09 0.06 0.05 -0.04 4.32 4.29 1ugkA17 THR 85 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.15 1ugkA17 GLN 86 H -0.10 0.81 -0.20 -0.55 8.47 8.43 1ugkA17 GLN 86 HA -0.11 0.13 0.60 -0.75 4.36 4.24 1ugkA17 GLN 86 HB2 -0.04 0.03 0.14 -0.04 2.15 2.24 1ugkA17 GLN 86 HB3 -0.07 -0.02 -0.05 -0.04 2.02 1.84 1ugkA17 GLN 86 HG2 -0.06 -0.00 0.01 -0.04 2.40 2.32 1ugkA17 GLN 86 HG3 -0.07 0.02 0.05 -0.04 2.39 2.35 1ugkA17 GLN 86 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.92 1ugkA17 GLN 86 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 1ugkA17 ILE 87 H -0.26 0.26 -0.50 -0.55 8.25 7.19 1ugkA17 ILE 87 HA -0.29 0.04 0.33 -0.75 4.18 3.50 1ugkA17 ILE 87 HB -0.40 0.15 0.15 -0.04 1.89 1.74 1ugkA17 ILE 87 HG12 -0.24 0.02 -0.07 -0.04 1.49 1.15 1ugkA17 ILE 87 HG13 -0.37 -0.04 0.03 -0.04 1.21 0.78 1ugkA17 ILE 87 HG23 -0.30 -0.01 -0.11 -0.04 0.93 0.47 1ugkA17 ILE 87 HD13 -0.44 -0.01 -0.17 -0.04 0.88 0.22 1ugkA17 GLN 88 H -0.28 0.22 -0.12 -0.55 8.47 7.74 1ugkA17 GLN 88 HA -0.12 0.19 -0.15 -0.75 4.36 3.52 1ugkA17 GLN 88 HB2 -0.16 0.08 0.02 -0.04 2.15 2.05 1ugkA17 GLN 88 HB3 -0.11 -0.07 0.07 -0.04 2.02 1.88 1ugkA17 GLN 88 HG2 -0.13 -0.08 0.12 -0.04 2.40 2.26 1ugkA17 GLN 88 HG3 -0.28 -0.01 0.10 -0.04 2.39 2.16 1ugkA17 GLN 88 HE21 -0.66 0.04 0.07 -0.04 6.97 6.38 1ugkA17 GLN 88 HE22 -0.36 -0.05 0.03 -0.04 7.69 7.27 1ugkA17 GLU 89 H -0.14 0.01 -0.83 -0.55 8.60 7.10 1ugkA17 GLU 89 HA -0.08 0.06 0.57 -0.75 4.29 4.09 1ugkA17 GLU 89 HB2 -0.10 -0.02 0.09 -0.04 2.09 2.02 1ugkA17 GLU 89 HB3 -0.08 -0.03 0.04 -0.04 1.99 1.88 1ugkA17 GLU 89 HG2 -0.08 -0.05 -0.06 -0.04 2.34 2.11 1ugkA17 GLU 89 HG3 -0.07 -0.03 0.02 -0.04 2.34 2.22 1ugkA17 LEU 90 H -0.13 0.23 -0.17 -0.55 8.37 7.75 1ugkA17 LEU 90 HA -0.09 0.25 0.59 -0.75 4.35 4.34 1ugkA17 LEU 90 HB2 -0.19 0.05 0.27 -0.04 1.64 1.73 1ugkA17 LEU 90 HB3 -0.11 -0.26 0.15 -0.04 1.64 1.39 1ugkA17 LEU 90 HG -0.09 -0.12 -0.03 -0.04 1.64 1.36 1ugkA17 LEU 90 HD13 -0.10 0.00 -0.08 -0.04 0.93 0.71 1ugkA17 LEU 90 HD23 -0.17 -0.06 -0.37 -0.04 0.89 0.25 1ugkA17 ALA 91 H -0.06 0.07 0.14 -0.55 8.40 8.00 1ugkA17 ALA 91 HA -0.03 -0.09 0.53 -0.75 4.34 3.99 1ugkA17 ALA 91 HB3 -0.05 0.03 -0.07 -0.04 1.41 1.27 1ugkA17 LEU 92 H -0.06 0.42 0.25 -0.55 8.37 8.43 1ugkA17 LEU 92 HA -0.15 0.39 0.88 -0.75 4.35 4.72 1ugkA17 LEU 92 HB2 -0.53 -0.00 0.04 -0.04 1.64 1.11 1ugkA17 LEU 92 HB3 -0.49 -0.03 0.02 -0.04 1.64 1.10 1ugkA17 LEU 92 HG 0.13 -0.02 0.05 -0.04 1.64 1.75 1ugkA17 LEU 92 HD13 0.39 0.00 -0.08 -0.04 0.93 1.21 1ugkA17 LEU 92 HD23 0.27 0.00 -0.12 -0.04 0.89 1.00 1ugkA17 HIS 93 H -0.25 0.17 0.29 -0.55 8.41 8.08 1ugkA17 HIS 93 HA -0.29 0.17 1.12 -0.75 4.63 4.87 1ugkA17 HIS 93 HB2 -0.14 0.00 -0.10 -0.04 3.26 2.98 1ugkA17 HIS 93 HB3 -0.14 -0.02 0.15 -0.04 3.20 3.14 1ugkA17 HIS 93 HD2 -0.06 -0.00 -0.08 -0.04 6.97 6.78 1ugkA17 HIS 93 HE1 -0.04 -0.06 -0.11 -0.04 7.75 7.50 1ugkA17 PHE 94 H -0.40 0.24 -0.08 -0.55 8.34 7.55 1ugkA17 PHE 94 HA -0.22 0.37 0.82 -0.75 4.62 4.83 1ugkA17 PHE 94 HB2 -0.23 -0.06 0.01 -0.04 3.15 2.82 1ugkA17 PHE 94 HB3 -0.21 -0.00 -0.13 -0.04 3.06 2.68 1ugkA17 PHE 94 HD2 -0.30 0.05 -0.28 -0.04 7.28 6.71 1ugkA17 PHE 94 HE2 -0.79 0.01 -0.23 -0.04 7.38 6.33 1ugkA17 PHE 94 HZ -0.22 -0.01 -0.20 -0.04 7.32 6.84 1ugkA17 THR 95 H -0.13 0.39 0.34 -0.55 8.28 8.34 1ugkA17 THR 95 HA -0.20 0.08 1.06 -0.75 4.39 4.57 1ugkA17 THR 95 HB -0.10 -0.01 0.25 -0.04 4.32 4.42 1ugkA17 THR 95 HG23 -0.06 0.03 -0.07 -0.04 1.22 1.08 1ugkA17 ILE 96 H -0.10 0.34 0.17 -0.55 8.25 8.11 1ugkA17 ILE 96 HA -0.14 0.10 0.51 -0.75 4.18 3.89 1ugkA17 ILE 96 HB -0.07 -0.01 0.10 -0.04 1.89 1.87 1ugkA17 ILE 96 HG12 -0.06 0.05 -0.21 -0.04 1.49 1.23 1ugkA17 ILE 96 HG13 -0.07 -0.05 -0.23 -0.04 1.21 0.82 1ugkA17 ILE 96 HG23 -0.05 0.02 -0.14 -0.04 0.93 0.73 1ugkA17 ILE 96 HD13 -0.06 -0.02 -0.32 -0.04 0.88 0.44 1ugkA17 LEU 97 H -0.39 0.69 0.41 -0.55 8.37 8.53 1ugkA17 LEU 97 HA -0.16 -0.08 1.11 -0.75 4.35 4.47 1ugkA17 LEU 97 HB2 -0.13 -0.05 -0.05 -0.04 1.64 1.37 1ugkA17 LEU 97 HB3 -0.18 -0.04 -0.14 -0.04 1.64 1.23 1ugkA17 LEU 97 HG -0.69 0.04 -0.38 -0.04 1.64 0.56 1ugkA17 LEU 97 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.83 1ugkA17 LEU 97 HD23 -0.76 0.08 0.03 -0.04 0.89 0.20 1ugkA17 SER 98 H -0.08 0.54 0.14 -0.55 8.46 8.51 1ugkA17 SER 98 HA 0.09 0.18 1.08 -0.75 4.49 5.08 1ugkA17 SER 98 HB2 0.00 0.06 -0.07 -0.04 3.95 3.90 1ugkA17 SER 98 HB3 0.05 -0.02 -0.11 -0.04 3.93 3.81 1ugkA17 PHE 99 H 0.47 0.43 0.20 -0.55 8.34 8.89 1ugkA17 PHE 99 HA 0.22 0.10 0.77 -0.75 4.62 4.96 1ugkA17 PHE 99 HB2 0.03 -0.01 0.10 -0.04 3.15 3.22 1ugkA17 PHE 99 HB3 0.11 0.07 0.24 -0.04 3.06 3.44 1ugkA17 PHE 99 HD2 0.04 -0.02 0.04 -0.04 7.28 7.31 1ugkA17 PHE 99 HE2 0.03 -0.12 -0.00 -0.04 7.38 7.25 1ugkA17 PHE 99 HZ 0.03 -0.13 -0.00 -0.04 7.32 7.18 1ugkA17 ASP 100 H 0.09 0.37 0.28 -0.55 8.40 8.59 1ugkA17 ASP 100 HA -0.33 0.13 0.89 -0.75 4.63 4.57 1ugkA17 ASP 100 HB2 -0.02 -0.10 -0.08 -0.04 2.71 2.47 1ugkA17 ASP 100 HB3 -0.07 0.15 0.02 -0.04 2.70 2.76 1ugkA17 ARG 101 H -0.18 0.09 0.11 -0.55 8.46 7.92 1ugkA17 ARG 101 HA -0.09 0.22 0.83 -0.75 4.34 4.55 1ugkA17 ARG 101 HB2 -0.20 0.01 0.08 -0.04 1.90 1.75 1ugkA17 ARG 101 HB3 -0.26 0.03 -0.01 -0.04 1.80 1.53 1ugkA17 ARG 101 HG2 0.08 -0.07 0.14 -0.04 1.67 1.78 1ugkA17 ARG 101 HG3 -0.08 0.04 -0.00 -0.04 1.67 1.59 1ugkA17 ARG 101 HD2 0.00 -0.01 0.03 -0.04 3.22 3.21 1ugkA17 ARG 101 HD3 0.05 0.02 0.02 -0.04 3.22 3.27 1ugkA17 PHE 102 H 0.41 0.17 0.15 -0.55 8.34 8.51 1ugkA17 PHE 102 HA 0.03 0.05 0.35 -0.75 4.62 4.29 1ugkA17 PHE 102 HB2 0.00 0.19 -0.33 -0.04 3.15 2.97 1ugkA17 PHE 102 HB3 0.02 0.01 0.23 -0.04 3.06 3.28 1ugkA17 PHE 102 HD2 0.01 -0.03 0.06 -0.04 7.28 7.28 1ugkA17 PHE 102 HE2 0.00 0.01 0.01 -0.04 7.38 7.36 1ugkA17 PHE 102 HZ 0.00 0.01 0.01 -0.04 7.32 7.30 1ugkA17 SER 103 H 0.23 0.06 -0.69 -0.55 8.46 7.51 1ugkA17 SER 103 HA 0.22 0.01 0.22 -0.75 4.49 4.18 1ugkA17 SER 103 HB2 0.09 -0.08 -0.36 -0.04 3.95 3.57 1ugkA17 SER 103 HB3 0.10 0.11 0.31 -0.04 3.93 4.40 1ugkA17 ARG 104 H 0.15 0.20 -0.80 -0.55 8.46 7.46 1ugkA17 ARG 104 HA 0.09 -0.02 0.27 -0.75 4.34 3.93 1ugkA17 ARG 104 HB2 0.07 0.18 0.06 -0.04 1.90 2.16 1ugkA17 ARG 104 HB3 0.03 -0.05 -0.15 -0.04 1.80 1.60 1ugkA17 ARG 104 HG2 0.06 -0.01 0.05 -0.04 1.67 1.73 1ugkA17 ARG 104 HG3 0.10 0.01 0.03 -0.04 1.67 1.77 1ugkA17 ARG 104 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 1ugkA17 ARG 104 HD3 0.03 0.01 -0.01 -0.04 3.22 3.21 1ugkA17 ASP 105 H 0.08 0.16 0.17 -0.55 8.40 8.26 1ugkA17 ASP 105 HA 0.14 0.10 1.12 -0.75 4.63 5.24 1ugkA17 ASP 105 HB2 0.12 0.00 -0.06 -0.04 2.71 2.73 1ugkA17 ASP 105 HB3 0.21 0.06 0.03 -0.04 2.70 2.96 1ugkA17 ASP 106 H 0.05 0.31 0.06 -0.55 8.40 8.28 1ugkA17 ASP 106 HA 0.01 0.15 0.79 -0.75 4.63 4.83 1ugkA17 ASP 106 HB2 -0.00 -0.05 0.04 -0.04 2.71 2.66 1ugkA17 ASP 106 HB3 -0.01 0.06 -0.02 -0.04 2.70 2.69 1ugkA17 ILE 107 H -0.00 0.22 0.13 -0.55 8.25 8.05 1ugkA17 ILE 107 HA -0.07 -0.07 0.70 -0.75 4.18 3.98 1ugkA17 ILE 107 HB -0.01 0.02 0.06 -0.04 1.89 1.91 1ugkA17 ILE 107 HG12 -0.05 0.00 -0.09 -0.04 1.49 1.31 1ugkA17 ILE 107 HG13 -0.01 -0.03 -0.18 -0.04 1.21 0.95 1ugkA17 ILE 107 HG23 -0.04 0.01 -0.29 -0.04 0.93 0.57 1ugkA17 ILE 107 HD13 0.01 0.00 -0.04 -0.04 0.88 0.82 1ugkA17 ILE 108 H -0.07 0.43 0.47 -0.55 8.25 8.53 1ugkA17 ILE 108 HA -0.02 0.15 0.80 -0.75 4.18 4.36 1ugkA17 ILE 108 HB -0.05 0.20 0.17 -0.04 1.89 2.17 1ugkA17 ILE 108 HG12 -0.02 0.07 -0.05 -0.04 1.49 1.45 1ugkA17 ILE 108 HG13 -0.03 -0.02 -0.25 -0.04 1.21 0.87 1ugkA17 ILE 108 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.74 1ugkA17 ILE 108 HD13 -0.02 -0.01 -0.15 -0.04 0.88 0.66 1ugkA17 GLY 109 H -0.06 0.54 0.29 -0.55 8.43 8.66 1ugkA17 GLY 109 HA2 -0.02 0.09 0.52 -0.51 4.01 4.09 1ugkA17 GLY 109 HA3 -0.03 0.05 0.35 -0.51 4.01 3.88 1ugkA17 GLU 110 H -0.01 0.26 0.32 -0.55 8.60 8.62 1ugkA17 GLU 110 HA -0.11 0.10 1.19 -0.75 4.29 4.72 1ugkA17 GLU 110 HB2 0.05 -0.06 0.08 -0.04 2.09 2.12 1ugkA17 GLU 110 HB3 0.05 0.07 0.02 -0.04 1.99 2.09 1ugkA17 GLU 110 HG2 0.08 0.05 -0.07 -0.04 2.34 2.36 1ugkA17 GLU 110 HG3 -0.03 0.06 -0.32 -0.04 2.34 2.01 1ugkA17 VAL 111 H -0.23 0.58 0.30 -0.55 8.24 8.34 1ugkA17 VAL 111 HA 0.01 0.16 0.89 -0.75 4.13 4.43 1ugkA17 VAL 111 HB 0.02 0.15 0.04 -0.04 2.12 2.30 1ugkA17 VAL 111 HG13 0.15 -0.06 -0.20 -0.04 0.97 0.83 1ugkA17 VAL 111 HG23 0.02 0.01 -0.23 -0.04 0.95 0.71 1ugkA17 LEU 112 H 0.05 0.30 0.21 -0.55 8.37 8.39 1ugkA17 LEU 112 HA -0.08 0.18 0.90 -0.75 4.35 4.60 1ugkA17 LEU 112 HB2 0.19 0.04 -0.15 -0.04 1.64 1.68 1ugkA17 LEU 112 HB3 0.06 -0.03 0.01 -0.04 1.64 1.64 1ugkA17 LEU 112 HG -0.00 -0.01 -0.16 -0.04 1.64 1.43 1ugkA17 LEU 112 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 1ugkA17 LEU 112 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1ugkA17 ILE 113 H -0.11 0.68 0.16 -0.55 8.25 8.44 1ugkA17 ILE 113 HA 0.10 0.23 0.82 -0.75 4.18 4.57 1ugkA17 ILE 113 HB 0.14 -0.04 -0.29 -0.04 1.89 1.66 1ugkA17 ILE 113 HG12 0.64 -0.07 -0.12 -0.04 1.49 1.90 1ugkA17 ILE 113 HG13 0.25 0.09 -0.06 -0.04 1.21 1.44 1ugkA17 ILE 113 HG23 0.16 -0.03 0.00 -0.04 0.93 1.02 1ugkA17 ILE 113 HD13 0.36 0.03 -0.02 -0.04 0.88 1.21 1ugkA17 PRO 114 HA -0.01 0.06 0.69 -0.51 4.44 4.68 1ugkA17 PRO 114 HB2 -0.00 0.04 0.11 -0.04 2.28 2.39 1ugkA17 PRO 114 HB3 -0.01 0.08 0.13 -0.04 2.02 2.18 1ugkA17 PRO 114 HG2 0.03 0.06 0.13 -0.04 2.03 2.20 1ugkA17 PRO 114 HG3 0.01 0.04 0.06 -0.04 2.03 2.11 1ugkA17 PRO 114 HD2 0.07 0.11 0.18 -0.04 3.68 4.00 1ugkA17 PRO 114 HD3 0.04 0.14 -0.07 -0.04 3.65 3.72 1ugkA17 LEU 115 H -0.01 0.27 0.09 -0.55 8.37 8.17 1ugkA17 LEU 115 HA 0.04 0.05 0.38 -0.75 4.35 4.07 1ugkA17 LEU 115 HB2 -0.09 0.32 -0.26 -0.04 1.64 1.56 1ugkA17 LEU 115 HB3 -0.03 -0.09 -0.06 -0.04 1.64 1.41 1ugkA17 LEU 115 HG 0.01 -0.01 -0.04 -0.04 1.64 1.56 1ugkA17 LEU 115 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.74 1ugkA17 LEU 115 HD23 0.18 -0.02 -0.19 -0.04 0.89 0.81 1ugkA17 SER 116 H -0.02 0.01 -0.56 -0.55 8.46 7.34 1ugkA17 SER 116 HA -0.06 -0.08 0.58 -0.75 4.49 4.17 1ugkA17 SER 116 HB2 -0.04 0.27 0.21 -0.04 3.95 4.35 1ugkA17 SER 116 HB3 -0.02 -0.09 0.15 -0.04 3.93 3.93 1ugkA17 GLY 117 H -0.06 0.14 0.26 -0.55 8.43 8.23 1ugkA17 GLY 117 HA2 -0.02 -0.05 0.36 -0.51 4.01 3.79 1ugkA17 GLY 117 HA3 -0.01 0.17 0.75 -0.51 4.01 4.41 1ugkA17 ILE 118 H 0.00 0.22 -0.67 -0.55 8.25 7.25 1ugkA17 ILE 118 HA 0.04 -0.00 0.33 -0.75 4.18 3.79 1ugkA17 ILE 118 HB 0.04 0.08 0.05 -0.04 1.89 2.02 1ugkA17 ILE 118 HG12 0.05 0.04 -0.08 -0.04 1.49 1.46 1ugkA17 ILE 118 HG13 0.08 0.07 -0.08 -0.04 1.21 1.25 1ugkA17 ILE 118 HG23 0.09 -0.04 -0.22 -0.04 0.93 0.72 1ugkA17 ILE 118 HD13 0.07 -0.02 -0.04 -0.04 0.88 0.85 1ugkA17 GLU 119 H 0.06 0.18 0.16 -0.55 8.60 8.46 1ugkA17 GLU 119 HA 0.11 0.17 1.06 -0.75 4.29 4.88 1ugkA17 GLU 119 HB2 0.10 -0.08 0.10 -0.04 2.09 2.17 1ugkA17 GLU 119 HB3 0.06 0.18 0.04 -0.04 1.99 2.23 1ugkA17 GLU 119 HG2 0.05 0.02 0.23 -0.04 2.34 2.60 1ugkA17 GLU 119 HG3 0.07 -0.12 -0.02 -0.04 2.34 2.23 1ugkA17 LEU 120 H 0.21 0.20 0.12 -0.55 8.37 8.35 1ugkA17 LEU 120 HA 0.14 0.27 0.82 -0.75 4.35 4.83 1ugkA17 LEU 120 HB2 0.23 -0.05 0.03 -0.04 1.64 1.81 1ugkA17 LEU 120 HB3 0.25 0.15 0.15 -0.04 1.64 2.15 1ugkA17 LEU 120 HG 0.15 -0.06 -0.35 -0.04 1.64 1.34 1ugkA17 LEU 120 HD13 0.15 0.00 -0.11 -0.04 0.93 0.93 1ugkA17 LEU 120 HD23 0.20 0.00 -0.17 -0.04 0.89 0.88 1ugkA17 SER 121 H 0.19 0.01 -0.08 -0.55 8.46 8.04 1ugkA17 SER 121 HA 0.16 0.04 0.32 -0.75 4.49 4.25 1ugkA17 SER 121 HB2 0.00 0.06 0.01 -0.04 3.95 3.98 1ugkA17 SER 121 HB3 0.12 -0.00 0.12 -0.04 3.93 4.12 1ugkA17 GLU 122 H 0.04 0.06 -0.22 -0.55 8.60 7.93 1ugkA17 GLU 122 HA -0.03 0.00 0.31 -0.75 4.29 3.82 1ugkA17 GLU 122 HB2 0.03 0.02 -0.03 -0.04 2.09 2.06 1ugkA17 GLU 122 HB3 0.01 0.03 -0.07 -0.04 1.99 1.92 1ugkA17 GLU 122 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.33 1ugkA17 GLU 122 HG3 0.02 -0.03 0.02 -0.04 2.34 2.31 1ugkA17 GLY 123 H 0.08 0.21 -0.48 -0.55 8.43 7.70 1ugkA17 GLY 123 HA2 0.09 0.01 0.33 -0.51 4.01 3.92 1ugkA17 GLY 123 HA3 0.04 0.02 0.71 -0.51 4.01 4.27 1ugkA17 LYS 124 H 0.06 0.11 0.16 -0.55 8.42 8.21 1ugkA17 LYS 124 HA 0.12 0.26 0.90 -0.75 4.32 4.84 1ugkA17 LYS 124 HB2 0.08 -0.07 0.08 -0.04 1.87 1.92 1ugkA17 LYS 124 HB3 0.05 -0.04 0.10 -0.04 1.79 1.86 1ugkA17 LYS 124 HG2 0.04 -0.01 -0.30 -0.04 1.46 1.15 1ugkA17 LYS 124 HG3 0.08 0.23 -0.15 -0.04 1.46 1.58 1ugkA17 LYS 124 HD2 0.03 -0.04 -0.08 -0.04 1.69 1.56 1ugkA17 LYS 124 HD3 0.02 -0.03 -0.15 -0.04 1.68 1.47 1ugkA17 LYS 124 HE2 0.05 0.14 -0.20 -0.04 2.99 2.94 1ugkA17 LYS 124 HE3 0.04 -0.05 -0.14 -0.04 2.99 2.79 1ugkA17 MET 125 H 0.08 0.43 0.30 -0.55 8.47 8.72 1ugkA17 MET 125 HA 0.01 0.18 0.97 -0.75 4.52 4.92 1ugkA17 MET 125 HB2 0.01 0.04 0.05 -0.04 2.15 2.22 1ugkA17 MET 125 HB3 0.05 0.04 -0.13 -0.04 2.03 1.95 1ugkA17 MET 125 HG2 0.09 -0.01 0.08 -0.04 2.63 2.74 1ugkA17 MET 125 HG3 0.01 -0.05 -0.24 -0.04 2.56 2.25 1ugkA17 MET 125 HE3 0.09 -0.03 -0.17 -0.04 2.10 1.94 1ugkA17 LEU 126 H -0.04 0.15 0.19 -0.55 8.37 8.13 1ugkA17 LEU 126 HA -0.12 0.21 1.02 -0.75 4.35 4.70 1ugkA17 LEU 126 HB2 -0.06 -0.03 0.06 -0.04 1.64 1.57 1ugkA17 LEU 126 HB3 -0.08 -0.01 0.09 -0.04 1.64 1.60 1ugkA17 LEU 126 HG -0.10 -0.04 -0.02 -0.04 1.64 1.45 1ugkA17 LEU 126 HD13 -0.15 0.05 -0.03 -0.04 0.93 0.76 1ugkA17 LEU 126 HD23 -0.05 0.03 -0.14 -0.04 0.89 0.69 1ugkA17 MET 127 H -0.44 0.91 0.53 -0.55 8.47 8.92 1ugkA17 MET 127 HA -0.17 0.14 0.85 -0.75 4.52 4.59 1ugkA17 MET 127 HB2 -1.16 -0.05 -0.07 -0.04 2.15 0.84 1ugkA17 MET 127 HB3 -0.22 0.06 0.05 -0.04 2.03 1.87 1ugkA17 MET 127 HG2 -0.11 0.29 -0.37 -0.04 2.63 2.40 1ugkA17 MET 127 HG3 -0.13 -0.07 -0.36 -0.04 2.56 1.95 1ugkA17 MET 127 HE3 0.21 -0.01 -0.11 -0.04 2.10 2.15 1ugkA17 ASN 128 H 0.01 0.24 0.25 -0.55 8.53 8.49 1ugkA17 ASN 128 HA 0.35 0.40 1.15 -0.75 4.76 5.90 1ugkA17 ASN 128 HB2 0.30 -0.02 0.03 -0.04 2.88 3.15 1ugkA17 ASN 128 HB3 0.39 -0.01 0.01 -0.04 2.79 3.14 1ugkA17 ASN 128 HD21 0.13 0.02 -0.25 -0.04 7.03 6.89 1ugkA17 ASN 128 HD22 0.07 0.01 -0.02 -0.04 7.74 7.76 1ugkA17 ARG 129 H 0.23 0.35 0.36 -0.55 8.46 8.85 1ugkA17 ARG 129 HA 0.16 0.13 0.78 -0.75 4.34 4.66 1ugkA17 ARG 129 HB2 0.26 -0.03 -0.12 -0.04 1.90 1.97 1ugkA17 ARG 129 HB3 0.12 0.08 -0.05 -0.04 1.80 1.91 1ugkA17 ARG 129 HG2 0.28 0.16 0.03 -0.04 1.67 2.10 1ugkA17 ARG 129 HG3 0.21 0.04 -0.03 -0.04 1.67 1.85 1ugkA17 ARG 129 HD2 0.11 -0.18 0.27 -0.04 3.22 3.38 1ugkA17 ARG 129 HD3 0.12 0.01 0.16 -0.04 3.22 3.48 1ugkA17 GLU 130 H 0.08 0.14 0.20 -0.55 8.60 8.48 1ugkA17 GLU 130 HA 0.03 0.15 0.86 -0.75 4.29 4.58 1ugkA17 GLU 130 HB2 0.03 0.05 0.10 -0.04 2.09 2.23 1ugkA17 GLU 130 HB3 0.05 -0.04 0.11 -0.04 1.99 2.07 1ugkA17 GLU 130 HG2 0.04 -0.03 0.07 -0.04 2.34 2.38 1ugkA17 GLU 130 HG3 0.03 0.02 -0.21 -0.04 2.34 2.14 1ugkA17 ILE 131 H -0.00 0.69 0.45 -0.55 8.25 8.83 1ugkA17 ILE 131 HA -0.00 0.18 0.87 -0.75 4.18 4.48 1ugkA17 ILE 131 HB -0.03 0.05 0.11 -0.04 1.89 1.98 1ugkA17 ILE 131 HG12 -0.04 -0.04 -0.26 -0.04 1.49 1.11 1ugkA17 ILE 131 HG13 -0.02 -0.03 -0.47 -0.04 1.21 0.65 1ugkA17 ILE 131 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 1ugkA17 ILE 131 HD13 -0.07 -0.02 -0.59 -0.04 0.88 0.15 1ugkA17 ILE 132 H 0.00 0.28 0.23 -0.55 8.25 8.22 1ugkA17 ILE 132 HA 0.00 0.15 0.83 -0.75 4.18 4.41 1ugkA17 ILE 132 HB 0.01 -0.03 0.12 -0.04 1.89 1.95 1ugkA17 ILE 132 HG12 0.02 -0.01 -0.12 -0.04 1.49 1.34 1ugkA17 ILE 132 HG13 0.02 0.02 -0.16 -0.04 1.21 1.04 1ugkA17 ILE 132 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 1ugkA17 ILE 132 HD13 0.01 0.04 -0.42 -0.04 0.88 0.47 1ugkA17 SER 133 H 0.00 0.15 0.13 -0.55 8.46 8.20 1ugkA17 SER 133 HA -0.00 0.15 0.80 -0.75 4.49 4.69 1ugkA17 SER 133 HB2 -0.00 0.03 0.12 -0.04 3.95 4.05 1ugkA17 SER 133 HB3 0.00 -0.01 0.26 -0.04 3.93 4.14 1ugkA17 GLY 134 H 0.01 0.16 0.05 -0.55 8.43 8.11 1ugkA17 GLY 134 HA2 0.03 0.01 0.34 -0.51 4.01 3.87 1ugkA17 GLY 134 HA3 0.01 0.08 0.27 -0.51 4.01 3.86 1ugkA17 PRO 135 HA 0.02 0.04 0.50 -0.51 4.44 4.49 1ugkA17 PRO 135 HB2 0.01 0.02 0.06 -0.04 2.28 2.34 1ugkA17 PRO 135 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 1ugkA17 PRO 135 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 1ugkA17 PRO 135 HG3 0.04 0.03 0.02 -0.04 2.03 2.07 1ugkA17 PRO 135 HD2 0.02 0.12 0.13 -0.04 3.68 3.91 1ugkA17 PRO 135 HD3 0.04 0.07 0.12 -0.04 3.65 3.84 1ugkA17 SER 136 H 0.01 0.23 0.10 -0.55 8.46 8.26 1ugkA17 SER 136 HA 0.00 0.05 0.59 -0.75 4.49 4.38 1ugkA17 SER 136 HB2 0.00 0.06 -0.39 -0.04 3.95 3.58 1ugkA17 SER 136 HB3 0.00 0.02 0.05 -0.04 3.93 3.96 1ugkA17 SER 137 H 0.01 0.18 0.12 -0.55 8.46 8.22 1ugkA17 SER 137 HA 0.01 0.20 0.98 -0.75 4.49 4.92 1ugkA17 SER 137 HB2 0.01 0.02 0.07 -0.04 3.95 4.00 1ugkA17 SER 137 HB3 0.01 0.00 0.01 -0.04 3.93 3.91 1ugkA17 GLY 138 H 0.01 0.10 0.07 -0.55 8.43 8.06 1ugkA17 GLY 138 HA2 0.00 0.23 0.63 -0.51 4.01 4.36 1ugkA17 GLY 138 HA3 0.00 0.08 0.14 -0.51 4.01 3.72