============================================================================= 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 -8.301 -5.814 -6.662 -99.200 -91.000 PHE 13 1.000 0.032 -5.646 -3.435 -99.200 -91.000 TYR 17 0.840 14.920 -0.350 -6.268 -99.200 -91.000 PHE 19 1.000 15.903 -2.132 -11.172 -99.200 -91.000 PHE 24 1.000 9.402 -0.394 -2.126 -99.200 -91.000 TYR 47 0.840 -7.259 4.920 7.317 -99.200 -91.000 HIS 58 0.900 11.393 5.273 4.489 -99.200 -91.000 PHE 73 1.000 -7.508 3.884 -1.166 -99.200 -91.000 PHE 77 1.000 1.995 6.636 -0.466 -99.200 -91.000 PHE 79 1.000 8.260 4.893 0.045 -99.200 -91.000 TYR 80 0.840 14.134 8.962 -4.521 -99.200 -91.000 TYR 84 0.840 16.668 -4.447 -6.653 -99.200 -91.000 HIS 93 0.900 0.746 -4.410 8.544 -99.200 -91.000 PHE 94 1.000 0.046 -3.040 0.608 -99.200 -91.000 PHE 99 1.000 -9.440 9.930 9.736 -99.200 -91.000 PHE 102 1.000 -9.902 10.905 18.386 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugkA9 GLY 1 HA2 0.00 -0.06 0.14 -0.51 4.01 3.58 1ugkA9 GLY 1 HA3 0.00 -0.14 0.22 -0.51 4.01 3.58 1ugkA9 SER 2 H 0.00 0.01 0.05 -0.55 8.46 7.97 1ugkA9 SER 2 HA 0.00 -0.06 0.41 -0.75 4.49 4.09 1ugkA9 SER 2 HB2 0.00 -0.01 -0.20 -0.04 3.95 3.71 1ugkA9 SER 2 HB3 0.00 0.17 0.17 -0.04 3.93 4.23 1ugkA9 SER 3 H 0.00 0.20 0.10 -0.55 8.46 8.21 1ugkA9 SER 3 HA 0.00 0.11 0.55 -0.75 4.49 4.40 1ugkA9 SER 3 HB2 0.00 -0.08 -0.29 -0.04 3.95 3.55 1ugkA9 SER 3 HB3 0.00 -0.05 -0.08 -0.04 3.93 3.76 1ugkA9 GLY 4 H 0.00 0.18 0.14 -0.55 8.43 8.21 1ugkA9 GLY 4 HA2 0.00 -0.02 0.34 -0.51 4.01 3.83 1ugkA9 GLY 4 HA3 0.00 0.22 0.84 -0.51 4.01 4.56 1ugkA9 SER 5 H 0.00 0.15 0.14 -0.55 8.46 8.21 1ugkA9 SER 5 HA 0.00 0.21 0.98 -0.75 4.49 4.94 1ugkA9 SER 5 HB2 0.01 0.02 0.04 -0.04 3.95 3.98 1ugkA9 SER 5 HB3 0.00 -0.00 0.06 -0.04 3.93 3.95 1ugkA9 SER 6 H 0.00 0.36 0.19 -0.55 8.46 8.46 1ugkA9 SER 6 HA 0.00 0.03 0.43 -0.75 4.49 4.20 1ugkA9 SER 6 HB2 0.00 0.03 0.03 -0.04 3.95 3.97 1ugkA9 SER 6 HB3 0.00 0.15 -0.13 -0.04 3.93 3.91 1ugkA9 GLY 7 H 0.00 0.17 0.12 -0.55 8.43 8.18 1ugkA9 GLY 7 HA2 0.00 0.14 0.94 -0.51 4.01 4.59 1ugkA9 GLY 7 HA3 0.01 -0.02 0.31 -0.51 4.01 3.79 1ugkA9 LEU 8 H -0.00 0.23 0.25 -0.55 8.37 8.30 1ugkA9 LEU 8 HA -0.01 -0.00 0.38 -0.75 4.35 3.96 1ugkA9 LEU 8 HB2 -0.01 0.07 0.06 -0.04 1.64 1.72 1ugkA9 LEU 8 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.53 1ugkA9 LEU 8 HG -0.02 0.21 -0.16 -0.04 1.64 1.64 1ugkA9 LEU 8 HD13 -0.01 -0.01 0.01 -0.04 0.93 0.87 1ugkA9 LEU 8 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.78 1ugkA9 GLY 9 H -0.02 0.19 0.20 -0.55 8.43 8.25 1ugkA9 GLY 9 HA2 -0.03 0.05 0.51 -0.51 4.01 4.03 1ugkA9 GLY 9 HA3 -0.05 0.19 0.37 -0.51 4.01 4.00 1ugkA9 THR 10 H -0.13 0.56 0.29 -0.55 8.28 8.46 1ugkA9 THR 10 HA -0.07 0.22 1.13 -0.75 4.39 4.92 1ugkA9 THR 10 HB -0.23 0.02 0.10 -0.04 4.32 4.17 1ugkA9 THR 10 HG23 0.03 0.02 -0.05 -0.04 1.22 1.19 1ugkA9 LEU 11 H -0.11 0.44 0.33 -0.55 8.37 8.48 1ugkA9 LEU 11 HA -0.33 0.13 0.88 -0.75 4.35 4.27 1ugkA9 LEU 11 HB2 -0.13 0.07 -0.21 -0.04 1.64 1.33 1ugkA9 LEU 11 HB3 -0.07 0.00 -0.04 -0.04 1.64 1.49 1ugkA9 LEU 11 HG -0.32 -0.04 -0.21 -0.04 1.64 1.03 1ugkA9 LEU 11 HD13 -0.55 -0.03 -0.32 -0.04 0.93 -0.01 1ugkA9 LEU 11 HD23 -0.15 0.00 -0.24 -0.04 0.89 0.46 1ugkA9 PHE 12 H -0.17 0.53 0.25 -0.55 8.34 8.40 1ugkA9 PHE 12 HA 0.13 0.27 1.14 -0.75 4.62 5.41 1ugkA9 PHE 12 HB2 0.01 -0.03 0.22 -0.04 3.15 3.31 1ugkA9 PHE 12 HB3 0.01 -0.01 0.09 -0.04 3.06 3.10 1ugkA9 PHE 12 HD2 0.01 0.03 -0.12 -0.04 7.28 7.16 1ugkA9 PHE 12 HE2 0.00 0.00 -0.10 -0.04 7.38 7.25 1ugkA9 PHE 12 HZ -0.00 0.02 -0.06 -0.04 7.32 7.24 1ugkA9 PHE 13 H 0.07 0.71 0.46 -0.55 8.34 9.02 1ugkA9 PHE 13 HA 0.02 -0.15 0.61 -0.75 4.62 4.34 1ugkA9 PHE 13 HB2 -0.03 0.17 0.12 -0.04 3.15 3.37 1ugkA9 PHE 13 HB3 -0.26 0.06 -0.26 -0.04 3.06 2.55 1ugkA9 PHE 13 HD2 0.11 -0.05 -0.30 -0.04 7.28 7.00 1ugkA9 PHE 13 HE2 0.21 -0.03 -0.31 -0.04 7.38 7.20 1ugkA9 PHE 13 HZ 0.21 0.03 -0.21 -0.04 7.32 7.31 1ugkA9 SER 14 H 0.17 0.65 0.24 -0.55 8.46 8.98 1ugkA9 SER 14 HA -0.13 0.23 0.99 -0.75 4.49 4.82 1ugkA9 SER 14 HB2 0.01 0.05 -0.15 -0.04 3.95 3.83 1ugkA9 SER 14 HB3 -0.05 -0.03 -0.12 -0.04 3.93 3.69 1ugkA9 LEU 15 H 0.08 0.25 0.22 -0.55 8.37 8.38 1ugkA9 LEU 15 HA 0.23 0.09 0.76 -0.75 4.35 4.68 1ugkA9 LEU 15 HB2 0.22 0.01 0.11 -0.04 1.64 1.95 1ugkA9 LEU 15 HB3 0.37 -0.02 0.07 -0.04 1.64 2.02 1ugkA9 LEU 15 HG 0.42 -0.01 -0.02 -0.04 1.64 1.99 1ugkA9 LEU 15 HD13 0.49 -0.01 -0.12 -0.04 0.93 1.24 1ugkA9 LEU 15 HD23 0.41 0.01 -0.08 -0.04 0.89 1.19 1ugkA9 GLU 16 H 0.22 0.64 0.40 -0.55 8.60 9.32 1ugkA9 GLU 16 HA 0.23 0.13 0.57 -0.75 4.29 4.46 1ugkA9 GLU 16 HB2 0.10 0.11 -0.06 -0.04 2.09 2.20 1ugkA9 GLU 16 HB3 0.07 -0.04 -0.14 -0.04 1.99 1.84 1ugkA9 GLU 16 HG2 0.07 -0.10 -0.43 -0.04 2.34 1.83 1ugkA9 GLU 16 HG3 0.16 0.02 -0.13 -0.04 2.34 2.36 1ugkA9 TYR 17 H 0.37 0.28 0.12 -0.55 8.29 8.51 1ugkA9 TYR 17 HA 0.22 0.09 1.12 -0.75 4.56 5.23 1ugkA9 TYR 17 HB2 0.24 -0.05 -0.02 -0.04 3.06 3.19 1ugkA9 TYR 17 HB3 0.03 0.01 0.07 -0.04 2.98 3.05 1ugkA9 TYR 17 HD2 -0.51 -0.11 -0.17 -0.04 7.15 6.32 1ugkA9 TYR 17 HE2 -0.27 -0.07 -0.16 -0.04 6.85 6.31 1ugkA9 ASN 18 H -0.38 0.45 -0.11 -0.55 8.53 7.95 1ugkA9 ASN 18 HA 0.02 0.13 0.51 -0.75 4.76 4.66 1ugkA9 ASN 18 HB2 -0.19 0.07 -0.10 -0.04 2.88 2.62 1ugkA9 ASN 18 HB3 -0.14 -0.09 0.06 -0.04 2.79 2.59 1ugkA9 ASN 18 HD21 0.12 0.01 -0.10 -0.04 7.03 7.02 1ugkA9 ASN 18 HD22 0.07 0.08 -0.08 -0.04 7.74 7.77 1ugkA9 PHE 19 H 0.36 0.44 0.21 -0.55 8.34 8.79 1ugkA9 PHE 19 HA 0.14 0.07 0.39 -0.75 4.62 4.46 1ugkA9 PHE 19 HB2 0.05 0.01 0.19 -0.04 3.15 3.35 1ugkA9 PHE 19 HB3 0.03 0.05 -0.03 -0.04 3.06 3.07 1ugkA9 PHE 19 HD2 0.04 0.09 0.05 -0.04 7.28 7.42 1ugkA9 PHE 19 HE2 -0.09 0.02 -0.07 -0.04 7.38 7.21 1ugkA9 PHE 19 HZ -0.09 -0.11 -0.00 -0.04 7.32 7.08 1ugkA9 GLU 20 H 0.16 0.09 -0.08 -0.55 8.60 8.22 1ugkA9 GLU 20 HA 0.09 0.09 0.33 -0.75 4.29 4.06 1ugkA9 GLU 20 HB2 0.07 -0.00 0.09 -0.04 2.09 2.21 1ugkA9 GLU 20 HB3 0.06 -0.04 -0.01 -0.04 1.99 1.96 1ugkA9 GLU 20 HG2 0.04 0.01 -0.08 -0.04 2.34 2.26 1ugkA9 GLU 20 HG3 0.04 0.04 0.04 -0.04 2.34 2.42 1ugkA9 ARG 21 H 0.05 0.02 -0.48 -0.55 8.46 7.51 1ugkA9 ARG 21 HA 0.05 0.26 0.90 -0.75 4.34 4.80 1ugkA9 ARG 21 HB2 0.26 -0.05 -0.04 -0.04 1.90 2.03 1ugkA9 ARG 21 HB3 0.07 0.02 0.09 -0.04 1.80 1.93 1ugkA9 ARG 21 HG2 0.02 0.09 -0.17 -0.04 1.67 1.57 1ugkA9 ARG 21 HG3 0.06 -0.15 -0.25 -0.04 1.67 1.29 1ugkA9 ARG 21 HD2 0.06 -0.02 -0.08 -0.04 3.22 3.15 1ugkA9 ARG 21 HD3 0.19 -0.02 -0.06 -0.04 3.22 3.29 1ugkA9 LYS 22 H 0.03 0.37 -0.41 -0.55 8.42 7.86 1ugkA9 LYS 22 HA -0.07 -0.08 0.35 -0.75 4.32 3.77 1ugkA9 LYS 22 HB2 0.07 -0.01 -0.21 -0.04 1.87 1.68 1ugkA9 LYS 22 HB3 0.11 -0.03 0.18 -0.04 1.79 2.01 1ugkA9 LYS 22 HG2 0.08 -0.05 0.01 -0.04 1.46 1.46 1ugkA9 LYS 22 HG3 0.09 -0.06 0.06 -0.04 1.46 1.52 1ugkA9 LYS 22 HD2 0.08 0.19 0.02 -0.04 1.69 1.94 1ugkA9 LYS 22 HD3 0.07 -0.06 -0.01 -0.04 1.68 1.64 1ugkA9 LYS 22 HE2 0.09 -0.10 0.05 -0.04 2.99 2.99 1ugkA9 LYS 22 HE3 0.16 0.06 0.03 -0.04 2.99 3.20 1ugkA9 ALA 23 H -0.57 0.53 0.07 -0.55 8.40 7.89 1ugkA9 ALA 23 HA -0.19 0.14 1.08 -0.75 4.34 4.61 1ugkA9 ALA 23 HB3 -0.43 -0.01 -0.06 -0.04 1.41 0.87 1ugkA9 PHE 24 H -0.04 0.80 0.48 -0.55 8.34 9.03 1ugkA9 PHE 24 HA -0.04 0.13 1.10 -0.75 4.62 5.06 1ugkA9 PHE 24 HB2 0.21 -0.05 0.02 -0.04 3.15 3.29 1ugkA9 PHE 24 HB3 0.33 -0.02 0.12 -0.04 3.06 3.45 1ugkA9 PHE 24 HD2 0.21 -0.00 0.03 -0.04 7.28 7.47 1ugkA9 PHE 24 HE2 0.13 -0.01 -0.07 -0.04 7.38 7.39 1ugkA9 PHE 24 HZ 0.16 0.00 -0.08 -0.04 7.32 7.37 1ugkA9 VAL 25 H 0.00 0.46 0.41 -0.55 8.24 8.57 1ugkA9 VAL 25 HA -0.33 0.39 0.91 -0.75 4.13 4.34 1ugkA9 VAL 25 HB -0.03 0.01 -0.00 -0.04 2.12 2.05 1ugkA9 VAL 25 HG13 -0.13 -0.03 -0.19 -0.04 0.97 0.58 1ugkA9 VAL 25 HG23 -0.12 -0.01 -0.44 -0.04 0.95 0.34 1ugkA9 VAL 26 H -0.14 0.38 0.14 -0.55 8.24 8.07 1ugkA9 VAL 26 HA 0.03 0.17 1.01 -0.75 4.13 4.59 1ugkA9 VAL 26 HB 0.23 -0.01 0.11 -0.04 2.12 2.41 1ugkA9 VAL 26 HG13 0.37 0.02 -0.18 -0.04 0.97 1.14 1ugkA9 VAL 26 HG23 -0.41 0.02 -0.24 -0.04 0.95 0.28 1ugkA9 ASN 27 H 0.08 0.43 0.09 -0.55 8.53 8.57 1ugkA9 ASN 27 HA -0.03 0.14 0.65 -0.75 4.76 4.76 1ugkA9 ASN 27 HB2 -0.00 -0.06 0.04 -0.04 2.88 2.82 1ugkA9 ASN 27 HB3 0.06 0.23 0.24 -0.04 2.79 3.28 1ugkA9 ASN 27 HD21 -0.05 0.05 -0.12 -0.04 7.03 6.87 1ugkA9 ASN 27 HD22 -0.01 -0.04 -0.30 -0.04 7.74 7.35 1ugkA9 ILE 28 H 0.00 0.34 0.07 -0.55 8.25 8.12 1ugkA9 ILE 28 HA 0.08 0.10 0.89 -0.75 4.18 4.49 1ugkA9 ILE 28 HB 0.10 -0.09 0.10 -0.04 1.89 1.96 1ugkA9 ILE 28 HG12 0.02 0.00 -0.18 -0.04 1.49 1.29 1ugkA9 ILE 28 HG13 0.19 0.00 -0.42 -0.04 1.21 0.94 1ugkA9 ILE 28 HG23 0.12 0.01 -0.12 -0.04 0.93 0.90 1ugkA9 ILE 28 HD13 0.43 0.02 -0.13 -0.04 0.88 1.16 1ugkA9 LYS 29 H 0.13 0.19 0.22 -0.55 8.42 8.41 1ugkA9 LYS 29 HA 0.06 0.01 0.37 -0.75 4.32 4.02 1ugkA9 LYS 29 HB2 0.11 -0.06 -0.15 -0.04 1.87 1.73 1ugkA9 LYS 29 HB3 0.21 0.16 -0.02 -0.04 1.79 2.09 1ugkA9 LYS 29 HG2 0.11 0.02 0.02 -0.04 1.46 1.56 1ugkA9 LYS 29 HG3 0.06 0.01 0.07 -0.04 1.46 1.56 1ugkA9 LYS 29 HD2 0.01 0.03 -0.05 -0.04 1.69 1.64 1ugkA9 LYS 29 HD3 0.03 -0.01 -0.10 -0.04 1.68 1.56 1ugkA9 LYS 29 HE2 -0.02 0.01 -0.07 -0.04 2.99 2.86 1ugkA9 LYS 29 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 1ugkA9 GLU 30 H 0.13 0.10 0.17 -0.55 8.60 8.46 1ugkA9 GLU 30 HA -0.24 0.13 1.08 -0.75 4.29 4.51 1ugkA9 GLU 30 HB2 -0.19 0.38 0.16 -0.04 2.09 2.39 1ugkA9 GLU 30 HB3 -0.11 -0.12 0.05 -0.04 1.99 1.77 1ugkA9 GLU 30 HG2 0.19 -0.12 0.01 -0.04 2.34 2.39 1ugkA9 GLU 30 HG3 0.10 0.04 -0.34 -0.04 2.34 2.10 1ugkA9 ALA 31 H -0.25 0.62 0.24 -0.55 8.40 8.46 1ugkA9 ALA 31 HA -0.34 0.08 1.01 -0.75 4.34 4.33 1ugkA9 ALA 31 HB3 -0.05 0.04 0.00 -0.04 1.41 1.36 1ugkA9 ARG 32 H -0.42 0.24 0.10 -0.55 8.46 7.82 1ugkA9 ARG 32 HA -0.07 0.21 1.08 -0.75 4.34 4.81 1ugkA9 ARG 32 HB2 0.01 -0.04 -0.00 -0.04 1.90 1.82 1ugkA9 ARG 32 HB3 0.03 0.02 -0.06 -0.04 1.80 1.75 1ugkA9 ARG 32 HG2 -0.00 0.07 0.04 -0.04 1.67 1.74 1ugkA9 ARG 32 HG3 0.10 -0.02 -0.16 -0.04 1.67 1.55 1ugkA9 ARG 32 HD2 0.10 -0.01 -0.05 -0.04 3.22 3.22 1ugkA9 ARG 32 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 1ugkA9 GLY 33 H -0.03 0.13 0.18 -0.55 8.43 8.17 1ugkA9 GLY 33 HA2 -0.02 0.01 0.34 -0.51 4.01 3.83 1ugkA9 GLY 33 HA3 -0.03 0.10 0.88 -0.51 4.01 4.45 1ugkA9 LEU 34 H -0.03 0.10 0.15 -0.55 8.37 8.04 1ugkA9 LEU 34 HA -0.02 0.24 0.76 -0.75 4.35 4.57 1ugkA9 LEU 34 HB2 -0.02 0.31 0.19 -0.04 1.64 2.08 1ugkA9 LEU 34 HB3 -0.00 -0.01 -0.07 -0.04 1.64 1.51 1ugkA9 LEU 34 HG -0.02 0.02 -0.12 -0.04 1.64 1.48 1ugkA9 LEU 34 HD13 -0.06 0.01 -0.47 -0.04 0.93 0.36 1ugkA9 LEU 34 HD23 0.02 -0.00 -0.12 -0.04 0.89 0.75 1ugkA9 PRO 35 HA -0.00 -0.03 0.54 -0.51 4.44 4.45 1ugkA9 PRO 35 HB2 -0.00 0.11 -0.02 -0.04 2.28 2.33 1ugkA9 PRO 35 HB3 -0.00 0.00 0.07 -0.04 2.02 2.05 1ugkA9 PRO 35 HG2 -0.01 0.01 0.06 -0.04 2.03 2.06 1ugkA9 PRO 35 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 1ugkA9 PRO 35 HD2 -0.01 0.01 0.14 -0.04 3.68 3.77 1ugkA9 PRO 35 HD3 -0.02 0.49 0.22 -0.04 3.65 4.31 1ugkA9 ALA 36 H 0.00 0.06 0.14 -0.55 8.40 8.06 1ugkA9 ALA 36 HA 0.01 -0.04 0.27 -0.75 4.34 3.82 1ugkA9 ALA 36 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 1ugkA9 MET 37 H 0.02 -0.04 0.13 -0.55 8.47 8.04 1ugkA9 MET 37 HA 0.01 0.28 0.83 -0.75 4.52 4.88 1ugkA9 MET 37 HB2 0.03 -0.11 0.08 -0.04 2.15 2.11 1ugkA9 MET 37 HB3 0.02 0.01 0.04 -0.04 2.03 2.07 1ugkA9 MET 37 HG2 0.02 -0.02 -0.06 -0.04 2.63 2.52 1ugkA9 MET 37 HG3 0.03 -0.02 -0.04 -0.04 2.56 2.48 1ugkA9 MET 37 HE3 0.00 0.04 -0.15 -0.04 2.10 1.95 1ugkA9 ASP 38 H 0.02 -0.03 0.10 -0.55 8.40 7.94 1ugkA9 ASP 38 HA 0.02 0.24 0.86 -0.75 4.63 4.99 1ugkA9 ASP 38 HB2 0.02 0.02 0.14 -0.04 2.71 2.85 1ugkA9 ASP 38 HB3 0.02 0.09 0.06 -0.04 2.70 2.83 1ugkA9 GLU 39 H 0.01 -0.07 0.19 -0.55 8.60 8.19 1ugkA9 GLU 39 HA 0.01 0.30 0.89 -0.75 4.29 4.73 1ugkA9 GLU 39 HB2 0.01 -0.05 0.06 -0.04 2.09 2.07 1ugkA9 GLU 39 HB3 0.01 0.02 -0.08 -0.04 1.99 1.90 1ugkA9 GLU 39 HG2 0.01 0.16 -0.15 -0.04 2.34 2.32 1ugkA9 GLU 39 HG3 0.01 0.02 -0.13 -0.04 2.34 2.20 1ugkA9 GLN 40 H 0.01 -0.01 0.17 -0.55 8.47 8.09 1ugkA9 GLN 40 HA 0.01 0.07 0.35 -0.75 4.36 4.03 1ugkA9 GLN 40 HB2 0.01 -0.04 0.12 -0.04 2.15 2.20 1ugkA9 GLN 40 HB3 0.01 0.04 0.04 -0.04 2.02 2.08 1ugkA9 GLN 40 HG2 0.01 0.00 0.12 -0.04 2.40 2.49 1ugkA9 GLN 40 HG3 0.01 -0.02 0.12 -0.04 2.39 2.46 1ugkA9 GLN 40 HE21 0.01 0.00 0.04 -0.04 6.97 6.98 1ugkA9 GLN 40 HE22 0.01 0.01 0.03 -0.04 7.69 7.69 1ugkA9 SER 41 H 0.01 0.05 -0.40 -0.55 8.46 7.58 1ugkA9 SER 41 HA 0.01 0.22 0.86 -0.75 4.49 4.83 1ugkA9 SER 41 HB2 0.02 -0.06 -0.05 -0.04 3.95 3.81 1ugkA9 SER 41 HB3 0.01 0.01 -0.15 -0.04 3.93 3.75 1ugkA9 MET 42 H 0.01 0.17 0.04 -0.55 8.47 8.14 1ugkA9 MET 42 HA 0.01 0.16 0.51 -0.75 4.52 4.45 1ugkA9 MET 42 HB2 0.01 0.03 0.13 -0.04 2.15 2.28 1ugkA9 MET 42 HB3 0.01 -0.02 0.23 -0.04 2.03 2.21 1ugkA9 MET 42 HG2 0.01 -0.03 0.09 -0.04 2.63 2.66 1ugkA9 MET 42 HG3 0.01 0.01 0.04 -0.04 2.56 2.58 1ugkA9 MET 42 HE3 0.01 0.01 0.01 -0.04 2.10 2.08 1ugkA9 THR 43 H 0.02 0.68 0.02 -0.55 8.28 8.45 1ugkA9 THR 43 HA 0.01 0.06 0.37 -0.75 4.39 4.08 1ugkA9 THR 43 HB 0.01 0.25 -0.27 -0.04 4.32 4.27 1ugkA9 THR 43 HG23 0.02 -0.02 -0.28 -0.04 1.22 0.90 1ugkA9 SER 44 H 0.03 0.27 0.05 -0.55 8.46 8.26 1ugkA9 SER 44 HA 0.05 0.14 0.72 -0.75 4.49 4.63 1ugkA9 SER 44 HB2 0.06 0.05 0.07 -0.04 3.95 4.09 1ugkA9 SER 44 HB3 0.04 -0.09 0.09 -0.04 3.93 3.93 1ugkA9 ASP 45 H 0.09 0.13 0.09 -0.55 8.40 8.16 1ugkA9 ASP 45 HA 0.09 0.37 1.07 -0.75 4.63 5.41 1ugkA9 ASP 45 HB2 0.10 0.05 0.11 -0.04 2.71 2.93 1ugkA9 ASP 45 HB3 0.07 -0.19 0.20 -0.04 2.70 2.73 1ugkA9 PRO 46 HA 0.15 -0.02 0.71 -0.51 4.44 4.77 1ugkA9 PRO 46 HB2 0.08 0.01 -0.08 -0.04 2.28 2.24 1ugkA9 PRO 46 HB3 0.04 0.00 -0.05 -0.04 2.02 1.96 1ugkA9 PRO 46 HG2 0.08 0.04 -0.03 -0.04 2.03 2.08 1ugkA9 PRO 46 HG3 0.05 -0.01 -0.07 -0.04 2.03 1.96 1ugkA9 PRO 46 HD2 0.10 0.27 0.14 -0.04 3.68 4.16 1ugkA9 PRO 46 HD3 0.07 -0.17 -0.76 -0.04 3.65 2.76 1ugkA9 TYR 47 H -0.17 0.78 0.36 -0.55 8.29 8.71 1ugkA9 TYR 47 HA -0.12 0.09 0.57 -0.75 4.56 4.35 1ugkA9 TYR 47 HB2 -0.17 0.09 -0.16 -0.04 3.06 2.77 1ugkA9 TYR 47 HB3 -0.03 0.02 -0.33 -0.04 2.98 2.61 1ugkA9 TYR 47 HD2 0.03 0.03 -0.26 -0.04 7.15 6.91 1ugkA9 TYR 47 HE2 0.12 -0.01 -0.53 -0.04 6.85 6.38 1ugkA9 ILE 48 H -0.41 0.12 0.09 -0.55 8.25 7.49 1ugkA9 ILE 48 HA -0.12 0.36 0.76 -0.75 4.18 4.44 1ugkA9 ILE 48 HB -0.10 -0.05 0.00 -0.04 1.89 1.70 1ugkA9 ILE 48 HG12 -0.01 0.04 -0.24 -0.04 1.49 1.23 1ugkA9 ILE 48 HG13 0.15 -0.01 -0.15 -0.04 1.21 1.16 1ugkA9 ILE 48 HG23 0.04 -0.02 -0.22 -0.04 0.93 0.69 1ugkA9 ILE 48 HD13 0.03 0.00 -0.19 -0.04 0.88 0.68 1ugkA9 LYS 49 H -0.02 0.22 0.31 -0.55 8.42 8.37 1ugkA9 LYS 49 HA 0.09 0.13 1.07 -0.75 4.32 4.86 1ugkA9 LYS 49 HB2 0.03 0.04 0.20 -0.04 1.87 2.10 1ugkA9 LYS 49 HB3 0.05 0.04 0.04 -0.04 1.79 1.88 1ugkA9 LYS 49 HG2 0.10 0.05 0.01 -0.04 1.46 1.58 1ugkA9 LYS 49 HG3 0.36 0.00 -0.12 -0.04 1.46 1.66 1ugkA9 LYS 49 HD2 0.18 -0.01 -0.04 -0.04 1.69 1.78 1ugkA9 LYS 49 HD3 0.10 0.02 -0.05 -0.04 1.68 1.70 1ugkA9 LYS 49 HE2 0.10 -0.01 -0.09 -0.04 2.99 2.95 1ugkA9 LYS 49 HE3 0.30 -0.01 -0.08 -0.04 2.99 3.16 1ugkA9 MET 50 H 0.03 0.62 0.42 -0.55 8.47 8.99 1ugkA9 MET 50 HA 0.06 0.19 0.81 -0.75 4.52 4.82 1ugkA9 MET 50 HB2 0.18 -0.03 -0.02 -0.04 2.15 2.24 1ugkA9 MET 50 HB3 -0.03 -0.08 -0.02 -0.04 2.03 1.86 1ugkA9 MET 50 HG2 0.36 0.01 -0.10 -0.04 2.63 2.85 1ugkA9 MET 50 HG3 0.38 0.00 -0.11 -0.04 2.56 2.79 1ugkA9 MET 50 HE3 0.09 -0.02 -0.18 -0.04 2.10 1.95 1ugkA9 THR 51 H -0.10 0.09 0.26 -0.55 8.28 7.98 1ugkA9 THR 51 HA -0.06 0.28 0.66 -0.75 4.39 4.51 1ugkA9 THR 51 HB 0.03 -0.03 0.03 -0.04 4.32 4.31 1ugkA9 THR 51 HG23 -0.04 -0.01 -0.14 -0.04 1.22 0.98 1ugkA9 ILE 52 H -0.10 0.33 0.01 -0.55 8.25 7.94 1ugkA9 ILE 52 HA -0.04 0.17 0.79 -0.75 4.18 4.34 1ugkA9 ILE 52 HB -0.16 -0.10 0.18 -0.04 1.89 1.77 1ugkA9 ILE 52 HG12 0.05 0.03 -0.14 -0.04 1.49 1.39 1ugkA9 ILE 52 HG13 -0.24 0.12 -0.07 -0.04 1.21 0.97 1ugkA9 ILE 52 HG23 -0.10 0.02 -0.09 -0.04 0.93 0.72 1ugkA9 ILE 52 HD13 -0.15 -0.01 -0.07 -0.04 0.88 0.61 1ugkA9 LEU 53 H -0.07 0.96 0.25 -0.55 8.37 8.96 1ugkA9 LEU 53 HA -0.09 0.05 0.22 -0.75 4.35 3.77 1ugkA9 LEU 53 HB2 -0.08 0.14 0.02 -0.04 1.64 1.68 1ugkA9 LEU 53 HB3 -0.10 0.02 -0.01 -0.04 1.64 1.52 1ugkA9 LEU 53 HG -0.20 0.01 -0.09 -0.04 1.64 1.32 1ugkA9 LEU 53 HD13 -0.13 0.01 -0.13 -0.04 0.93 0.64 1ugkA9 LEU 53 HD23 -0.06 0.02 -0.23 -0.04 0.89 0.58 1ugkA9 PRO 54 HA -0.09 0.06 0.30 -0.51 4.44 4.20 1ugkA9 PRO 54 HB2 -0.07 0.05 -0.05 -0.04 2.28 2.17 1ugkA9 PRO 54 HB3 -0.07 0.04 0.06 -0.04 2.02 2.01 1ugkA9 PRO 54 HG2 -0.06 -0.02 0.05 -0.04 2.03 1.97 1ugkA9 PRO 54 HG3 -0.06 0.07 0.08 -0.04 2.03 2.09 1ugkA9 PRO 54 HD2 -0.07 -0.05 0.18 -0.04 3.68 3.70 1ugkA9 PRO 54 HD3 -0.07 0.53 0.35 -0.04 3.65 4.42 1ugkA9 GLU 55 H -0.09 0.16 -0.13 -0.55 8.60 8.00 1ugkA9 GLU 55 HA -0.09 0.02 0.33 -0.75 4.29 3.79 1ugkA9 GLU 55 HB2 -0.14 0.18 0.11 -0.04 2.09 2.20 1ugkA9 GLU 55 HB3 -0.18 -0.29 0.10 -0.04 1.99 1.58 1ugkA9 GLU 55 HG2 -0.15 -0.04 0.02 -0.04 2.34 2.12 1ugkA9 GLU 55 HG3 -0.10 0.03 0.05 -0.04 2.34 2.29 1ugkA9 LYS 56 H -0.12 0.89 -0.07 -0.55 8.42 8.57 1ugkA9 LYS 56 HA -0.08 -0.10 0.02 -0.75 4.32 3.40 1ugkA9 LYS 56 HB2 -0.08 0.29 -0.33 -0.04 1.87 1.71 1ugkA9 LYS 56 HB3 -0.07 0.08 0.31 -0.04 1.79 2.08 1ugkA9 LYS 56 HG2 -0.05 -0.02 0.08 -0.04 1.46 1.43 1ugkA9 LYS 56 HG3 -0.07 -0.06 -0.06 -0.04 1.46 1.22 1ugkA9 LYS 56 HD2 -0.06 0.05 0.01 -0.04 1.69 1.66 1ugkA9 LYS 56 HD3 -0.04 -0.03 0.03 -0.04 1.68 1.59 1ugkA9 LYS 56 HE2 -0.08 -0.02 -0.04 -0.04 2.99 2.80 1ugkA9 LYS 56 HE3 -0.08 -0.00 -0.03 -0.04 2.99 2.84 1ugkA9 LYS 57 H -0.18 -0.03 -0.23 -0.55 8.42 7.44 1ugkA9 LYS 57 HA -0.08 0.20 0.53 -0.75 4.32 4.21 1ugkA9 LYS 57 HB2 -0.28 -0.04 0.07 -0.04 1.87 1.58 1ugkA9 LYS 57 HB3 -0.36 -0.05 0.08 -0.04 1.79 1.42 1ugkA9 LYS 57 HG2 -0.09 0.09 -0.08 -0.04 1.46 1.34 1ugkA9 LYS 57 HG3 -0.11 -0.01 -0.02 -0.04 1.46 1.28 1ugkA9 LYS 57 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 1ugkA9 LYS 57 HD3 -0.03 0.04 -0.00 -0.04 1.68 1.65 1ugkA9 LYS 57 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 1ugkA9 LYS 57 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 1ugkA9 HIS 58 H -0.50 0.04 0.05 -0.55 8.41 7.45 1ugkA9 HIS 58 HA -0.06 0.07 0.35 -0.75 4.63 4.24 1ugkA9 HIS 58 HB2 -0.41 -0.09 0.12 -0.04 3.26 2.84 1ugkA9 HIS 58 HB3 -0.35 0.06 -0.03 -0.04 3.20 2.85 1ugkA9 HIS 58 HD2 -0.26 -0.04 -0.03 -0.04 6.97 6.60 1ugkA9 HIS 58 HE1 0.04 0.05 0.01 -0.04 7.75 7.81 1ugkA9 LYS 59 H 0.02 0.20 0.29 -0.55 8.42 8.38 1ugkA9 LYS 59 HA -0.06 0.22 1.01 -0.75 4.32 4.74 1ugkA9 LYS 59 HB2 -0.01 -0.03 0.20 -0.04 1.87 1.99 1ugkA9 LYS 59 HB3 -0.02 -0.02 0.03 -0.04 1.79 1.74 1ugkA9 LYS 59 HG2 -0.03 -0.05 -0.06 -0.04 1.46 1.28 1ugkA9 LYS 59 HG3 -0.03 0.21 -0.42 -0.04 1.46 1.17 1ugkA9 LYS 59 HD2 -0.02 0.19 0.06 -0.04 1.69 1.88 1ugkA9 LYS 59 HD3 -0.01 -0.09 0.04 -0.04 1.68 1.58 1ugkA9 LYS 59 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.93 1ugkA9 LYS 59 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1ugkA9 VAL 60 H -0.15 0.45 0.18 -0.55 8.24 8.18 1ugkA9 VAL 60 HA -0.22 0.19 0.90 -0.75 4.13 4.25 1ugkA9 VAL 60 HB -1.58 0.02 0.00 -0.04 2.12 0.52 1ugkA9 VAL 60 HG13 -0.20 -0.01 -0.25 -0.04 0.97 0.47 1ugkA9 VAL 60 HG23 -0.61 -0.01 -0.15 -0.04 0.95 0.13 1ugkA9 LYS 61 H -0.14 0.27 0.21 -0.55 8.42 8.20 1ugkA9 LYS 61 HA 0.03 0.12 0.96 -0.75 4.32 4.67 1ugkA9 LYS 61 HB2 0.06 0.12 0.05 -0.04 1.87 2.05 1ugkA9 LYS 61 HB3 0.01 -0.00 -0.16 -0.04 1.79 1.60 1ugkA9 LYS 61 HG2 -0.05 -0.10 0.07 -0.04 1.46 1.34 1ugkA9 LYS 61 HG3 -0.10 0.11 -0.17 -0.04 1.46 1.26 1ugkA9 LYS 61 HD2 -0.18 -0.02 -0.06 -0.04 1.69 1.39 1ugkA9 LYS 61 HD3 -0.06 0.03 -0.08 -0.04 1.68 1.52 1ugkA9 LYS 61 HE2 -0.02 0.03 -0.08 -0.04 2.99 2.87 1ugkA9 LYS 61 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.84 1ugkA9 THR 62 H -0.03 0.37 0.20 -0.55 8.28 8.27 1ugkA9 THR 62 HA 0.10 0.11 0.72 -0.75 4.39 4.57 1ugkA9 THR 62 HB -0.07 -0.07 0.17 -0.04 4.32 4.31 1ugkA9 THR 62 HG23 0.10 0.02 -0.02 -0.04 1.22 1.29 1ugkA9 ARG 63 H 0.02 0.08 0.17 -0.55 8.46 8.18 1ugkA9 ARG 63 HA -0.05 0.06 0.44 -0.75 4.34 4.04 1ugkA9 ARG 63 HB2 0.20 0.04 0.12 -0.04 1.90 2.22 1ugkA9 ARG 63 HB3 0.09 -0.10 0.04 -0.04 1.80 1.78 1ugkA9 ARG 63 HG2 -0.00 0.00 0.07 -0.04 1.67 1.70 1ugkA9 ARG 63 HG3 0.03 -0.01 0.11 -0.04 1.67 1.75 1ugkA9 ARG 63 HD2 0.06 0.06 0.06 -0.04 3.22 3.37 1ugkA9 ARG 63 HD3 0.03 -0.02 0.04 -0.04 3.22 3.23 1ugkA9 VAL 64 H -0.06 0.04 0.17 -0.55 8.24 7.84 1ugkA9 VAL 64 HA 0.20 0.34 0.65 -0.75 4.13 4.58 1ugkA9 VAL 64 HB 0.17 0.23 -0.11 -0.04 2.12 2.37 1ugkA9 VAL 64 HG13 -0.40 -0.01 -0.06 -0.04 0.97 0.46 1ugkA9 VAL 64 HG23 -0.11 0.01 -0.15 -0.04 0.95 0.66 1ugkA9 LEU 65 H 0.06 -0.16 -0.09 -0.55 8.37 7.63 1ugkA9 LEU 65 HA 0.04 -0.07 0.31 -0.75 4.35 3.88 1ugkA9 LEU 65 HB2 0.11 0.29 -0.24 -0.04 1.64 1.76 1ugkA9 LEU 65 HB3 0.04 0.05 -0.04 -0.04 1.64 1.65 1ugkA9 LEU 65 HG 0.15 -0.11 -0.23 -0.04 1.64 1.40 1ugkA9 LEU 65 HD13 0.06 0.03 -0.25 -0.04 0.93 0.73 1ugkA9 LEU 65 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 1ugkA9 ARG 66 H 0.02 0.12 0.09 -0.55 8.46 8.14 1ugkA9 ARG 66 HA 0.03 0.16 0.81 -0.75 4.34 4.59 1ugkA9 ARG 66 HB2 0.01 0.02 0.07 -0.04 1.90 1.96 1ugkA9 ARG 66 HB3 0.02 -0.00 -0.02 -0.04 1.80 1.75 1ugkA9 ARG 66 HG2 0.00 -0.05 -0.05 -0.04 1.67 1.54 1ugkA9 ARG 66 HG3 0.00 0.01 -0.04 -0.04 1.67 1.61 1ugkA9 ARG 66 HD2 0.02 0.02 -0.09 -0.04 3.22 3.13 1ugkA9 ARG 66 HD3 0.01 0.04 -0.82 -0.04 3.22 2.40 1ugkA9 LYS 67 H 0.04 0.07 -0.09 -0.55 8.42 7.88 1ugkA9 LYS 67 HA 0.03 -0.08 0.18 -0.75 4.32 3.69 1ugkA9 LYS 67 HB2 0.02 0.05 -0.22 -0.04 1.87 1.67 1ugkA9 LYS 67 HB3 0.01 0.01 -0.00 -0.04 1.79 1.77 1ugkA9 LYS 67 HG2 0.02 0.01 -0.10 -0.04 1.46 1.34 1ugkA9 LYS 67 HG3 0.03 -0.01 -0.07 -0.04 1.46 1.36 1ugkA9 LYS 67 HD2 0.02 -0.04 -0.16 -0.04 1.69 1.47 1ugkA9 LYS 67 HD3 0.01 0.02 -0.08 -0.04 1.68 1.59 1ugkA9 LYS 67 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 1ugkA9 LYS 67 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 1ugkA9 THR 68 H 0.03 0.45 0.07 -0.55 8.28 8.28 1ugkA9 THR 68 HA 0.00 -0.05 0.47 -0.75 4.39 4.06 1ugkA9 THR 68 HB 0.00 0.32 -0.16 -0.04 4.32 4.44 1ugkA9 THR 68 HG23 0.03 -0.02 -0.22 -0.04 1.22 0.97 1ugkA9 LEU 69 H -0.00 0.16 0.16 -0.55 8.37 8.14 1ugkA9 LEU 69 HA 0.01 0.13 0.59 -0.75 4.35 4.32 1ugkA9 LEU 69 HB2 -0.00 -0.03 0.17 -0.04 1.64 1.74 1ugkA9 LEU 69 HB3 -0.00 0.06 0.12 -0.04 1.64 1.77 1ugkA9 LEU 69 HG 0.01 0.03 0.05 -0.04 1.64 1.69 1ugkA9 LEU 69 HD13 0.00 0.01 0.02 -0.04 0.93 0.91 1ugkA9 LEU 69 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.75 1ugkA9 ASP 70 H -0.02 -0.01 -0.22 -0.55 8.40 7.59 1ugkA9 ASP 70 HA -0.06 0.38 1.05 -0.75 4.63 5.25 1ugkA9 ASP 70 HB2 -0.04 0.04 0.10 -0.04 2.71 2.77 1ugkA9 ASP 70 HB3 -0.03 -0.07 0.04 -0.04 2.70 2.60 1ugkA9 PRO 71 HA -0.16 0.04 0.49 -0.51 4.44 4.29 1ugkA9 PRO 71 HB2 -0.45 -0.02 -0.13 -0.04 2.28 1.64 1ugkA9 PRO 71 HB3 0.00 0.12 -0.06 -0.04 2.02 2.04 1ugkA9 PRO 71 HG2 0.06 -0.08 -0.04 -0.04 2.03 1.93 1ugkA9 PRO 71 HG3 0.09 0.22 -0.03 -0.04 2.03 2.27 1ugkA9 PRO 71 HD2 -0.09 0.17 0.12 -0.04 3.68 3.84 1ugkA9 PRO 71 HD3 -0.03 0.18 -0.55 -0.04 3.65 3.21 1ugkA9 ALA 72 H -0.26 0.20 0.06 -0.55 8.40 7.85 1ugkA9 ALA 72 HA -0.43 0.06 0.95 -0.75 4.34 4.15 1ugkA9 ALA 72 HB3 -0.11 0.02 0.02 -0.04 1.41 1.29 1ugkA9 PHE 73 H -0.80 0.25 0.08 -0.55 8.34 7.32 1ugkA9 PHE 73 HA -0.01 0.08 0.62 -0.75 4.62 4.56 1ugkA9 PHE 73 HB2 -0.01 0.14 0.18 -0.04 3.15 3.42 1ugkA9 PHE 73 HB3 0.01 -0.18 0.16 -0.04 3.06 3.00 1ugkA9 PHE 73 HD2 0.01 0.04 0.00 -0.04 7.28 7.30 1ugkA9 PHE 73 HE2 0.01 0.08 -0.05 -0.04 7.38 7.38 1ugkA9 PHE 73 HZ 0.02 0.05 -0.15 -0.04 7.32 7.20 1ugkA9 ASP 74 H 0.09 0.37 0.10 -0.55 8.40 8.42 1ugkA9 ASP 74 HA 0.04 0.04 0.29 -0.75 4.63 4.25 1ugkA9 ASP 74 HB2 -0.01 -0.07 -0.33 -0.04 2.71 2.26 1ugkA9 ASP 74 HB3 -0.01 0.08 0.09 -0.04 2.70 2.83 1ugkA9 GLU 75 H 0.04 0.16 -0.17 -0.55 8.60 8.09 1ugkA9 GLU 75 HA -0.12 0.23 0.68 -0.75 4.29 4.32 1ugkA9 GLU 75 HB2 -0.15 -0.04 0.05 -0.04 2.09 1.92 1ugkA9 GLU 75 HB3 -0.59 -0.08 0.07 -0.04 1.99 1.35 1ugkA9 GLU 75 HG2 -0.02 0.27 -0.04 -0.04 2.34 2.51 1ugkA9 GLU 75 HG3 -0.03 -0.13 0.07 -0.04 2.34 2.21 1ugkA9 THR 76 H -0.49 0.25 0.10 -0.55 8.28 7.59 1ugkA9 THR 76 HA -0.27 0.09 0.47 -0.75 4.39 3.93 1ugkA9 THR 76 HB -0.17 0.01 -0.10 -0.04 4.32 4.03 1ugkA9 THR 76 HG23 -0.14 -0.01 -0.27 -0.04 1.22 0.76 1ugkA9 PHE 77 H -0.15 0.23 0.02 -0.55 8.34 7.89 1ugkA9 PHE 77 HA -0.30 0.20 1.00 -0.75 4.62 4.77 1ugkA9 PHE 77 HB2 0.03 -0.05 0.09 -0.04 3.15 3.18 1ugkA9 PHE 77 HB3 -0.30 0.08 -0.06 -0.04 3.06 2.74 1ugkA9 PHE 77 HD2 0.03 0.07 -0.05 -0.04 7.28 7.29 1ugkA9 PHE 77 HE2 0.02 0.04 -0.14 -0.04 7.38 7.26 1ugkA9 PHE 77 HZ -0.01 0.11 -0.44 -0.04 7.32 6.94 1ugkA9 THR 78 H -0.42 0.18 0.16 -0.55 8.28 7.66 1ugkA9 THR 78 HA -0.62 0.42 1.04 -0.75 4.39 4.48 1ugkA9 THR 78 HB -0.27 -0.00 0.09 -0.04 4.32 4.10 1ugkA9 THR 78 HG23 -0.59 -0.01 -0.14 -0.04 1.22 0.44 1ugkA9 PHE 79 H -0.42 0.50 0.38 -0.55 8.34 8.25 1ugkA9 PHE 79 HA -0.24 0.17 0.83 -0.75 4.62 4.63 1ugkA9 PHE 79 HB2 0.09 -0.13 0.05 -0.04 3.15 3.13 1ugkA9 PHE 79 HB3 -0.14 0.04 0.02 -0.04 3.06 2.93 1ugkA9 PHE 79 HD2 -0.19 -0.04 -0.15 -0.04 7.28 6.86 1ugkA9 PHE 79 HE2 -0.14 -0.02 -0.17 -0.04 7.38 7.01 1ugkA9 PHE 79 HZ -0.01 -0.01 -0.18 -0.04 7.32 7.08 1ugkA9 TYR 80 H 0.13 0.26 0.21 -0.55 8.29 8.34 1ugkA9 TYR 80 HA 0.05 0.20 1.15 -0.75 4.56 5.21 1ugkA9 TYR 80 HB2 0.03 -0.00 0.13 -0.04 3.06 3.17 1ugkA9 TYR 80 HB3 0.02 0.11 0.06 -0.04 2.98 3.13 1ugkA9 TYR 80 HD2 -0.02 0.16 -0.03 -0.04 7.15 7.21 1ugkA9 TYR 80 HE2 -0.05 -0.01 -0.09 -0.04 6.85 6.66 1ugkA9 GLY 81 H 0.18 0.37 0.23 -0.55 8.43 8.66 1ugkA9 GLY 81 HA2 0.12 0.06 0.33 -0.51 4.01 4.01 1ugkA9 GLY 81 HA3 0.15 0.19 0.85 -0.51 4.01 4.69 1ugkA9 ILE 82 H 0.17 0.06 -0.05 -0.55 8.25 7.88 1ugkA9 ILE 82 HA 0.10 0.17 0.50 -0.75 4.18 4.19 1ugkA9 ILE 82 HB 0.25 0.03 0.05 -0.04 1.89 2.18 1ugkA9 ILE 82 HG12 0.08 0.03 -0.08 -0.04 1.49 1.48 1ugkA9 ILE 82 HG13 0.16 0.04 -0.15 -0.04 1.21 1.22 1ugkA9 ILE 82 HG23 0.04 0.01 -0.09 -0.04 0.93 0.85 1ugkA9 ILE 82 HD13 0.32 0.01 -0.14 -0.04 0.88 1.04 1ugkA9 PRO 83 HA 0.12 0.23 0.46 -0.51 4.44 4.74 1ugkA9 PRO 83 HB2 0.04 -0.05 0.16 -0.04 2.28 2.39 1ugkA9 PRO 83 HB3 0.05 0.12 0.13 -0.04 2.02 2.29 1ugkA9 PRO 83 HG2 0.01 -0.06 -0.00 -0.04 2.03 1.94 1ugkA9 PRO 83 HG3 0.03 0.13 0.08 -0.04 2.03 2.23 1ugkA9 PRO 83 HD2 0.03 -0.03 0.13 -0.04 3.68 3.76 1ugkA9 PRO 83 HD3 0.06 0.37 0.32 -0.04 3.65 4.36 1ugkA9 TYR 84 H 0.18 0.06 -1.07 -0.55 8.29 6.91 1ugkA9 TYR 84 HA -0.30 0.03 0.27 -0.75 4.56 3.80 1ugkA9 TYR 84 HB2 -0.25 0.08 -0.28 -0.04 3.06 2.57 1ugkA9 TYR 84 HB3 -0.17 0.27 0.30 -0.04 2.98 3.35 1ugkA9 TYR 84 HD2 -1.00 0.02 -0.02 -0.04 7.15 6.11 1ugkA9 TYR 84 HE2 -0.29 -0.01 -0.03 -0.04 6.85 6.48 1ugkA9 THR 85 H 0.02 1.06 0.14 -0.55 8.28 8.95 1ugkA9 THR 85 HA -0.25 0.06 0.37 -0.75 4.39 3.82 1ugkA9 THR 85 HB -0.05 0.02 0.08 -0.04 4.32 4.33 1ugkA9 THR 85 HG23 0.03 0.03 0.12 -0.04 1.22 1.36 1ugkA9 GLN 86 H -0.08 -0.04 -0.97 -0.55 8.47 6.83 1ugkA9 GLN 86 HA -0.08 0.21 0.51 -0.75 4.36 4.25 1ugkA9 GLN 86 HB2 -0.03 0.02 -0.04 -0.04 2.15 2.06 1ugkA9 GLN 86 HB3 -0.05 -0.05 -0.11 -0.04 2.02 1.76 1ugkA9 GLN 86 HG2 -0.07 -0.01 -0.05 -0.04 2.40 2.23 1ugkA9 GLN 86 HG3 -0.06 0.05 0.03 -0.04 2.39 2.38 1ugkA9 GLN 86 HE21 -0.06 -0.03 -0.06 -0.04 6.97 6.78 1ugkA9 GLN 86 HE22 -0.04 0.03 -0.03 -0.04 7.69 7.61 1ugkA9 ILE 87 H -0.22 0.77 -0.23 -0.55 8.25 8.02 1ugkA9 ILE 87 HA -0.26 -0.01 0.36 -0.75 4.18 3.52 1ugkA9 ILE 87 HB -0.41 0.12 0.13 -0.04 1.89 1.69 1ugkA9 ILE 87 HG12 -0.20 -0.15 0.13 -0.04 1.49 1.24 1ugkA9 ILE 87 HG13 -0.29 -0.02 0.06 -0.04 1.21 0.92 1ugkA9 ILE 87 HG23 -0.22 -0.00 -0.08 -0.04 0.93 0.59 1ugkA9 ILE 87 HD13 -0.45 -0.01 -0.03 -0.04 0.88 0.35 1ugkA9 GLN 88 H -0.22 0.22 -0.26 -0.55 8.47 7.66 1ugkA9 GLN 88 HA -0.10 0.14 -0.10 -0.75 4.36 3.54 1ugkA9 GLN 88 HB2 -0.11 0.13 -0.01 -0.04 2.15 2.11 1ugkA9 GLN 88 HB3 -0.08 -0.06 0.09 -0.04 2.02 1.93 1ugkA9 GLN 88 HG2 -0.12 -0.02 0.07 -0.04 2.40 2.29 1ugkA9 GLN 88 HG3 -0.22 -0.06 0.03 -0.04 2.39 2.10 1ugkA9 GLN 88 HE21 -0.37 -0.04 -0.00 -0.04 6.97 6.52 1ugkA9 GLN 88 HE22 -0.18 -0.02 0.03 -0.04 7.69 7.47 1ugkA9 GLU 89 H -0.11 0.18 -1.02 -0.55 8.60 7.10 1ugkA9 GLU 89 HA -0.06 0.12 0.82 -0.75 4.29 4.41 1ugkA9 GLU 89 HB2 -0.08 0.05 0.13 -0.04 2.09 2.15 1ugkA9 GLU 89 HB3 -0.06 -0.06 0.06 -0.04 1.99 1.89 1ugkA9 GLU 89 HG2 -0.06 -0.01 -0.16 -0.04 2.34 2.06 1ugkA9 GLU 89 HG3 -0.06 -0.03 -0.01 -0.04 2.34 2.20 1ugkA9 LEU 90 H -0.12 0.20 0.05 -0.55 8.37 7.95 1ugkA9 LEU 90 HA -0.09 0.22 0.62 -0.75 4.35 4.34 1ugkA9 LEU 90 HB2 -0.20 0.02 0.23 -0.04 1.64 1.65 1ugkA9 LEU 90 HB3 -0.13 -0.20 0.15 -0.04 1.64 1.42 1ugkA9 LEU 90 HG -0.13 -0.07 -0.05 -0.04 1.64 1.35 1ugkA9 LEU 90 HD13 -0.10 0.03 -0.15 -0.04 0.93 0.66 1ugkA9 LEU 90 HD23 -0.24 -0.06 -0.22 -0.04 0.89 0.33 1ugkA9 ALA 91 H -0.06 0.05 0.13 -0.55 8.40 7.97 1ugkA9 ALA 91 HA -0.02 -0.03 0.53 -0.75 4.34 4.07 1ugkA9 ALA 91 HB3 -0.05 0.03 -0.12 -0.04 1.41 1.23 1ugkA9 LEU 92 H -0.04 0.43 0.24 -0.55 8.37 8.44 1ugkA9 LEU 92 HA -0.17 0.31 0.82 -0.75 4.35 4.56 1ugkA9 LEU 92 HB2 -0.42 0.02 0.09 -0.04 1.64 1.28 1ugkA9 LEU 92 HB3 -0.64 -0.00 -0.02 -0.04 1.64 0.94 1ugkA9 LEU 92 HG 0.26 -0.01 -0.05 -0.04 1.64 1.80 1ugkA9 LEU 92 HD13 0.29 -0.04 -0.16 -0.04 0.93 0.98 1ugkA9 LEU 92 HD23 0.27 -0.00 0.02 -0.04 0.89 1.14 1ugkA9 HIS 93 H -0.22 0.34 0.36 -0.55 8.41 8.35 1ugkA9 HIS 93 HA -0.29 0.21 1.11 -0.75 4.63 4.91 1ugkA9 HIS 93 HB2 -0.14 -0.02 -0.04 -0.04 3.26 3.03 1ugkA9 HIS 93 HB3 -0.13 -0.05 0.16 -0.04 3.20 3.14 1ugkA9 HIS 93 HD2 -0.07 -0.03 -0.06 -0.04 6.97 6.76 1ugkA9 HIS 93 HE1 -0.03 -0.01 -0.09 -0.04 7.75 7.58 1ugkA9 PHE 94 H -0.37 0.35 -0.00 -0.55 8.34 7.77 1ugkA9 PHE 94 HA -0.16 0.38 0.84 -0.75 4.62 4.92 1ugkA9 PHE 94 HB2 -0.21 -0.05 0.00 -0.04 3.15 2.86 1ugkA9 PHE 94 HB3 -0.16 -0.01 -0.16 -0.04 3.06 2.70 1ugkA9 PHE 94 HD2 -0.25 0.04 -0.29 -0.04 7.28 6.75 1ugkA9 PHE 94 HE2 -0.69 0.00 -0.23 -0.04 7.38 6.43 1ugkA9 PHE 94 HZ -0.15 -0.03 -0.20 -0.04 7.32 6.90 1ugkA9 THR 95 H -0.08 0.40 0.31 -0.55 8.28 8.36 1ugkA9 THR 95 HA -0.18 0.10 1.04 -0.75 4.39 4.60 1ugkA9 THR 95 HB -0.07 -0.04 0.25 -0.04 4.32 4.41 1ugkA9 THR 95 HG23 -0.06 0.04 -0.08 -0.04 1.22 1.08 1ugkA9 ILE 96 H -0.09 0.37 0.16 -0.55 8.25 8.14 1ugkA9 ILE 96 HA -0.12 0.09 0.54 -0.75 4.18 3.94 1ugkA9 ILE 96 HB -0.06 0.01 0.07 -0.04 1.89 1.87 1ugkA9 ILE 96 HG12 -0.06 0.04 -0.23 -0.04 1.49 1.21 1ugkA9 ILE 96 HG13 -0.05 -0.04 -0.24 -0.04 1.21 0.84 1ugkA9 ILE 96 HG23 -0.05 0.02 -0.14 -0.04 0.93 0.71 1ugkA9 ILE 96 HD13 -0.04 -0.04 -0.36 -0.04 0.88 0.40 1ugkA9 LEU 97 H -0.37 0.60 0.30 -0.55 8.37 8.35 1ugkA9 LEU 97 HA -0.14 -0.07 1.09 -0.75 4.35 4.48 1ugkA9 LEU 97 HB2 -0.11 -0.01 -0.07 -0.04 1.64 1.41 1ugkA9 LEU 97 HB3 -0.17 -0.05 -0.15 -0.04 1.64 1.23 1ugkA9 LEU 97 HG -0.59 0.05 -0.42 -0.04 1.64 0.64 1ugkA9 LEU 97 HD13 0.09 -0.01 -0.13 -0.04 0.93 0.84 1ugkA9 LEU 97 HD23 -0.86 0.07 0.02 -0.04 0.89 0.08 1ugkA9 SER 98 H -0.06 0.59 0.16 -0.55 8.46 8.60 1ugkA9 SER 98 HA 0.07 0.09 1.07 -0.75 4.49 4.97 1ugkA9 SER 98 HB2 0.09 -0.10 -0.01 -0.04 3.95 3.89 1ugkA9 SER 98 HB3 0.02 0.05 -0.00 -0.04 3.93 3.96 1ugkA9 PHE 99 H 0.45 0.37 0.18 -0.55 8.34 8.78 1ugkA9 PHE 99 HA 0.22 0.14 0.68 -0.75 4.62 4.90 1ugkA9 PHE 99 HB2 -0.03 0.07 0.03 -0.04 3.15 3.18 1ugkA9 PHE 99 HB3 0.05 0.09 0.06 -0.04 3.06 3.21 1ugkA9 PHE 99 HD2 -0.26 0.06 -0.10 -0.04 7.28 6.94 1ugkA9 PHE 99 HE2 -0.16 0.02 0.01 -0.04 7.38 7.22 1ugkA9 PHE 99 HZ -0.16 0.03 0.04 -0.04 7.32 7.19 1ugkA9 ASP 100 H -1.14 0.08 -0.05 -0.55 8.40 6.75 1ugkA9 ASP 100 HA -0.01 0.03 0.27 -0.75 4.63 4.17 1ugkA9 ASP 100 HB2 -0.03 0.06 -0.49 -0.04 2.71 2.21 1ugkA9 ASP 100 HB3 -0.03 -0.11 0.17 -0.04 2.70 2.68 1ugkA9 ARG 101 H -0.77 0.15 0.09 -0.55 8.46 7.38 1ugkA9 ARG 101 HA -0.65 0.06 0.42 -0.75 4.34 3.42 1ugkA9 ARG 101 HB2 -0.12 0.02 -0.38 -0.04 1.90 1.38 1ugkA9 ARG 101 HB3 -0.07 -0.06 0.25 -0.04 1.80 1.88 1ugkA9 ARG 101 HG2 -0.43 0.03 0.04 -0.04 1.67 1.26 1ugkA9 ARG 101 HG3 -0.12 -0.01 0.03 -0.04 1.67 1.54 1ugkA9 ARG 101 HD2 0.30 -0.01 0.02 -0.04 3.22 3.48 1ugkA9 ARG 101 HD3 0.19 0.02 0.00 -0.04 3.22 3.39 1ugkA9 PHE 102 H -0.08 0.41 0.41 -0.55 8.34 8.53 1ugkA9 PHE 102 HA -0.13 0.20 0.79 -0.75 4.62 4.73 1ugkA9 PHE 102 HB2 -0.05 -0.09 0.19 -0.04 3.15 3.16 1ugkA9 PHE 102 HB3 -0.05 -0.00 0.07 -0.04 3.06 3.04 1ugkA9 PHE 102 HD2 -0.05 0.00 0.01 -0.04 7.28 7.20 1ugkA9 PHE 102 HE2 -0.02 0.01 -0.02 -0.04 7.38 7.31 1ugkA9 PHE 102 HZ -0.02 0.01 -0.02 -0.04 7.32 7.25 1ugkA9 SER 103 H 0.15 0.12 0.20 -0.55 8.46 8.39 1ugkA9 SER 103 HA 0.05 0.03 0.32 -0.75 4.49 4.13 1ugkA9 SER 103 HB2 -0.01 0.01 -0.34 -0.04 3.95 3.57 1ugkA9 SER 103 HB3 0.01 0.07 0.12 -0.04 3.93 4.10 1ugkA9 ARG 104 H 0.09 -0.12 -0.71 -0.55 8.46 7.17 1ugkA9 ARG 104 HA 0.04 -0.06 0.21 -0.75 4.34 3.78 1ugkA9 ARG 104 HB2 0.02 0.18 -0.16 -0.04 1.90 1.90 1ugkA9 ARG 104 HB3 0.01 0.04 0.16 -0.04 1.80 1.98 1ugkA9 ARG 104 HG2 0.00 0.00 -0.01 -0.04 1.67 1.63 1ugkA9 ARG 104 HG3 0.01 -0.14 -0.12 -0.04 1.67 1.38 1ugkA9 ARG 104 HD2 0.01 0.07 -0.10 -0.04 3.22 3.16 1ugkA9 ARG 104 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.17 1ugkA9 ASP 105 H 0.04 0.44 -0.09 -0.55 8.40 8.25 1ugkA9 ASP 105 HA 0.02 -0.01 0.29 -0.75 4.63 4.18 1ugkA9 ASP 105 HB2 0.02 -0.00 0.15 -0.04 2.71 2.84 1ugkA9 ASP 105 HB3 0.04 -0.04 0.02 -0.04 2.70 2.68 1ugkA9 ASP 106 H 0.01 0.13 -0.10 -0.55 8.40 7.89 1ugkA9 ASP 106 HA 0.01 0.23 0.57 -0.75 4.63 4.68 1ugkA9 ASP 106 HB2 0.02 -0.04 0.06 -0.04 2.71 2.71 1ugkA9 ASP 106 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 1ugkA9 ILE 107 H -0.00 0.51 0.09 -0.55 8.25 8.29 1ugkA9 ILE 107 HA -0.06 -0.12 0.70 -0.75 4.18 3.95 1ugkA9 ILE 107 HB -0.01 0.09 0.04 -0.04 1.89 1.96 1ugkA9 ILE 107 HG12 -0.04 -0.05 -0.11 -0.04 1.49 1.25 1ugkA9 ILE 107 HG13 -0.01 -0.07 -0.27 -0.04 1.21 0.82 1ugkA9 ILE 107 HG23 -0.04 -0.01 -0.27 -0.04 0.93 0.58 1ugkA9 ILE 107 HD13 0.01 0.02 -0.05 -0.04 0.88 0.82 1ugkA9 ILE 108 H -0.06 0.39 0.46 -0.55 8.25 8.49 1ugkA9 ILE 108 HA -0.02 0.16 0.82 -0.75 4.18 4.39 1ugkA9 ILE 108 HB -0.04 0.20 0.16 -0.04 1.89 2.17 1ugkA9 ILE 108 HG12 -0.01 0.04 -0.04 -0.04 1.49 1.44 1ugkA9 ILE 108 HG13 -0.02 -0.02 -0.24 -0.04 1.21 0.89 1ugkA9 ILE 108 HG23 -0.02 -0.03 -0.09 -0.04 0.93 0.75 1ugkA9 ILE 108 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 1ugkA9 GLY 109 H -0.05 0.42 0.25 -0.55 8.43 8.50 1ugkA9 GLY 109 HA2 -0.02 0.09 0.43 -0.51 4.01 4.00 1ugkA9 GLY 109 HA3 -0.02 0.07 0.38 -0.51 4.01 3.93 1ugkA9 GLU 110 H -0.01 0.26 0.31 -0.55 8.60 8.61 1ugkA9 GLU 110 HA -0.10 0.10 1.18 -0.75 4.29 4.71 1ugkA9 GLU 110 HB2 0.04 -0.02 0.04 -0.04 2.09 2.11 1ugkA9 GLU 110 HB3 -0.03 0.04 0.03 -0.04 1.99 2.00 1ugkA9 GLU 110 HG2 -0.02 0.04 -0.32 -0.04 2.34 2.00 1ugkA9 GLU 110 HG3 0.01 -0.00 -0.13 -0.04 2.34 2.18 1ugkA9 VAL 111 H -0.22 0.53 0.30 -0.55 8.24 8.30 1ugkA9 VAL 111 HA 0.01 0.16 0.87 -0.75 4.13 4.41 1ugkA9 VAL 111 HB 0.03 0.15 0.02 -0.04 2.12 2.29 1ugkA9 VAL 111 HG13 0.14 -0.05 -0.23 -0.04 0.97 0.80 1ugkA9 VAL 111 HG23 0.01 0.02 -0.29 -0.04 0.95 0.65 1ugkA9 LEU 112 H 0.05 0.30 0.21 -0.55 8.37 8.38 1ugkA9 LEU 112 HA -0.04 0.23 0.94 -0.75 4.35 4.73 1ugkA9 LEU 112 HB2 0.19 0.03 -0.19 -0.04 1.64 1.63 1ugkA9 LEU 112 HB3 0.06 0.00 -0.00 -0.04 1.64 1.66 1ugkA9 LEU 112 HG 0.01 -0.03 -0.16 -0.04 1.64 1.42 1ugkA9 LEU 112 HD13 0.02 -0.00 -0.15 -0.04 0.93 0.76 1ugkA9 LEU 112 HD23 0.01 0.00 -0.08 -0.04 0.89 0.77 1ugkA9 ILE 113 H -0.07 0.45 0.09 -0.55 8.25 8.17 1ugkA9 ILE 113 HA 0.10 0.21 0.71 -0.75 4.18 4.44 1ugkA9 ILE 113 HB 0.12 0.00 -0.33 -0.04 1.89 1.65 1ugkA9 ILE 113 HG12 0.60 -0.08 -0.12 -0.04 1.49 1.85 1ugkA9 ILE 113 HG13 0.24 0.09 -0.10 -0.04 1.21 1.39 1ugkA9 ILE 113 HG23 0.12 -0.02 0.05 -0.04 0.93 1.04 1ugkA9 ILE 113 HD13 0.34 0.03 -0.02 -0.04 0.88 1.19 1ugkA9 PRO 114 HA 0.00 0.08 0.69 -0.51 4.44 4.71 1ugkA9 PRO 114 HB2 0.00 0.04 0.09 -0.04 2.28 2.37 1ugkA9 PRO 114 HB3 -0.01 0.08 0.11 -0.04 2.02 2.16 1ugkA9 PRO 114 HG2 0.03 0.07 0.11 -0.04 2.03 2.20 1ugkA9 PRO 114 HG3 0.02 0.05 0.05 -0.04 2.03 2.10 1ugkA9 PRO 114 HD2 0.07 0.13 0.15 -0.04 3.68 3.98 1ugkA9 PRO 114 HD3 0.04 0.12 -0.07 -0.04 3.65 3.70 1ugkA9 LEU 115 H -0.00 0.29 0.07 -0.55 8.37 8.18 1ugkA9 LEU 115 HA 0.05 0.04 0.33 -0.75 4.35 4.03 1ugkA9 LEU 115 HB2 -0.06 0.37 -0.13 -0.04 1.64 1.77 1ugkA9 LEU 115 HB3 -0.03 -0.10 -0.08 -0.04 1.64 1.40 1ugkA9 LEU 115 HG 0.05 -0.02 -0.03 -0.04 1.64 1.60 1ugkA9 LEU 115 HD13 0.04 -0.03 -0.06 -0.04 0.93 0.84 1ugkA9 LEU 115 HD23 0.19 0.00 -0.16 -0.04 0.89 0.89 1ugkA9 SER 116 H -0.02 0.03 -0.60 -0.55 8.46 7.32 1ugkA9 SER 116 HA -0.05 -0.04 0.56 -0.75 4.49 4.21 1ugkA9 SER 116 HB2 -0.03 0.24 0.21 -0.04 3.95 4.33 1ugkA9 SER 116 HB3 -0.01 -0.08 0.14 -0.04 3.93 3.93 1ugkA9 GLY 117 H -0.05 0.13 0.26 -0.55 8.43 8.23 1ugkA9 GLY 117 HA2 -0.02 -0.05 0.36 -0.51 4.01 3.79 1ugkA9 GLY 117 HA3 -0.01 0.17 0.75 -0.51 4.01 4.42 1ugkA9 ILE 118 H 0.00 0.29 -0.61 -0.55 8.25 7.38 1ugkA9 ILE 118 HA 0.03 0.01 0.39 -0.75 4.18 3.85 1ugkA9 ILE 118 HB 0.04 0.06 0.07 -0.04 1.89 2.02 1ugkA9 ILE 118 HG12 0.04 0.03 -0.11 -0.04 1.49 1.41 1ugkA9 ILE 118 HG13 0.08 0.08 -0.10 -0.04 1.21 1.23 1ugkA9 ILE 118 HG23 0.08 -0.04 -0.21 -0.04 0.93 0.72 1ugkA9 ILE 118 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.83 1ugkA9 GLU 119 H 0.04 0.19 0.16 -0.55 8.60 8.44 1ugkA9 GLU 119 HA 0.02 0.16 1.04 -0.75 4.29 4.75 1ugkA9 GLU 119 HB2 0.05 -0.07 0.08 -0.04 2.09 2.11 1ugkA9 GLU 119 HB3 0.02 0.17 0.03 -0.04 1.99 2.17 1ugkA9 GLU 119 HG2 0.04 0.03 0.22 -0.04 2.34 2.59 1ugkA9 GLU 119 HG3 0.06 -0.15 -0.00 -0.04 2.34 2.20 1ugkA9 LEU 120 H 0.12 0.19 0.11 -0.55 8.37 8.24 1ugkA9 LEU 120 HA 0.16 0.27 0.75 -0.75 4.35 4.77 1ugkA9 LEU 120 HB2 0.28 -0.03 0.02 -0.04 1.64 1.87 1ugkA9 LEU 120 HB3 0.30 0.02 0.06 -0.04 1.64 1.98 1ugkA9 LEU 120 HG 0.15 -0.01 -0.23 -0.04 1.64 1.51 1ugkA9 LEU 120 HD13 0.31 -0.02 -0.13 -0.04 0.93 1.06 1ugkA9 LEU 120 HD23 0.18 0.03 -0.15 -0.04 0.89 0.91 1ugkA9 SER 121 H 0.27 0.01 -0.05 -0.55 8.46 8.14 1ugkA9 SER 121 HA 0.48 0.04 0.30 -0.75 4.49 4.56 1ugkA9 SER 121 HB2 0.26 -0.04 0.11 -0.04 3.95 4.24 1ugkA9 SER 121 HB3 0.11 0.02 -0.01 -0.04 3.93 4.02 1ugkA9 GLU 122 H 0.09 0.04 -0.35 -0.55 8.60 7.83 1ugkA9 GLU 122 HA 0.01 0.00 0.30 -0.75 4.29 3.85 1ugkA9 GLU 122 HB2 0.05 0.05 -0.01 -0.04 2.09 2.14 1ugkA9 GLU 122 HB3 0.03 0.02 -0.11 -0.04 1.99 1.89 1ugkA9 GLU 122 HG2 0.02 -0.01 0.03 -0.04 2.34 2.33 1ugkA9 GLU 122 HG3 0.03 -0.02 0.01 -0.04 2.34 2.32 1ugkA9 GLY 123 H 0.10 0.25 -0.27 -0.55 8.43 7.97 1ugkA9 GLY 123 HA2 0.09 0.03 0.30 -0.51 4.01 3.93 1ugkA9 GLY 123 HA3 0.05 0.02 0.60 -0.51 4.01 4.16 1ugkA9 LYS 124 H 0.05 0.14 0.14 -0.55 8.42 8.20 1ugkA9 LYS 124 HA 0.10 0.30 0.93 -0.75 4.32 4.88 1ugkA9 LYS 124 HB2 0.06 -0.06 0.06 -0.04 1.87 1.90 1ugkA9 LYS 124 HB3 0.03 -0.04 0.14 -0.04 1.79 1.89 1ugkA9 LYS 124 HG2 0.03 0.05 -0.30 -0.04 1.46 1.20 1ugkA9 LYS 124 HG3 0.06 0.06 -0.17 -0.04 1.46 1.36 1ugkA9 LYS 124 HD2 0.02 -0.00 -0.12 -0.04 1.69 1.54 1ugkA9 LYS 124 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.56 1ugkA9 LYS 124 HE2 -0.00 -0.02 -0.14 -0.04 2.99 2.78 1ugkA9 LYS 124 HE3 -0.01 0.01 -0.27 -0.04 2.99 2.68 1ugkA9 MET 125 H 0.06 0.32 0.26 -0.55 8.47 8.56 1ugkA9 MET 125 HA -0.00 0.17 1.00 -0.75 4.52 4.94 1ugkA9 MET 125 HB2 0.00 0.05 0.04 -0.04 2.15 2.20 1ugkA9 MET 125 HB3 0.04 0.02 -0.05 -0.04 2.03 2.00 1ugkA9 MET 125 HG2 0.07 -0.01 0.12 -0.04 2.63 2.76 1ugkA9 MET 125 HG3 -0.02 -0.02 -0.21 -0.04 2.56 2.27 1ugkA9 MET 125 HE3 0.08 -0.03 -0.16 -0.04 2.10 1.96 1ugkA9 LEU 126 H -0.05 0.14 0.19 -0.55 8.37 8.11 1ugkA9 LEU 126 HA -0.15 0.20 0.94 -0.75 4.35 4.59 1ugkA9 LEU 126 HB2 -0.07 -0.02 0.07 -0.04 1.64 1.58 1ugkA9 LEU 126 HB3 -0.09 -0.01 0.08 -0.04 1.64 1.57 1ugkA9 LEU 126 HG -0.10 -0.03 -0.02 -0.04 1.64 1.44 1ugkA9 LEU 126 HD13 -0.14 0.03 -0.05 -0.04 0.93 0.73 1ugkA9 LEU 126 HD23 -0.06 0.03 -0.15 -0.04 0.89 0.67 1ugkA9 MET 127 H -0.44 0.82 0.50 -0.55 8.47 8.81 1ugkA9 MET 127 HA -0.14 0.13 0.83 -0.75 4.52 4.58 1ugkA9 MET 127 HB2 -1.27 -0.04 -0.06 -0.04 2.15 0.74 1ugkA9 MET 127 HB3 -0.16 0.04 0.01 -0.04 2.03 1.87 1ugkA9 MET 127 HG2 -0.12 0.29 -0.32 -0.04 2.63 2.45 1ugkA9 MET 127 HG3 -0.19 -0.04 -0.41 -0.04 2.56 1.87 1ugkA9 MET 127 HE3 0.22 -0.01 -0.12 -0.04 2.10 2.15 1ugkA9 ASN 128 H 0.06 0.24 0.23 -0.55 8.53 8.51 1ugkA9 ASN 128 HA 0.37 0.40 1.24 -0.75 4.76 6.01 1ugkA9 ASN 128 HB2 0.31 0.01 -0.03 -0.04 2.88 3.12 1ugkA9 ASN 128 HB3 0.39 -0.02 -0.01 -0.04 2.79 3.11 1ugkA9 ASN 128 HD21 0.00 0.00 -0.07 -0.04 7.03 6.92 1ugkA9 ASN 128 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 1ugkA9 ARG 129 H 0.23 0.59 0.39 -0.55 8.46 9.12 1ugkA9 ARG 129 HA 0.16 0.20 1.04 -0.75 4.34 4.99 1ugkA9 ARG 129 HB2 0.16 -0.03 -0.02 -0.04 1.90 1.97 1ugkA9 ARG 129 HB3 0.10 0.08 -0.05 -0.04 1.80 1.89 1ugkA9 ARG 129 HG2 0.36 -0.01 -0.28 -0.04 1.67 1.70 1ugkA9 ARG 129 HG3 0.20 0.03 -0.10 -0.04 1.67 1.75 1ugkA9 ARG 129 HD2 0.11 0.05 0.14 -0.04 3.22 3.49 1ugkA9 ARG 129 HD3 0.12 -0.10 0.23 -0.04 3.22 3.43 1ugkA9 GLU 130 H 0.07 0.16 0.19 -0.55 8.60 8.48 1ugkA9 GLU 130 HA 0.02 0.17 0.94 -0.75 4.29 4.67 1ugkA9 GLU 130 HB2 0.03 0.07 0.05 -0.04 2.09 2.19 1ugkA9 GLU 130 HB3 0.05 -0.05 0.07 -0.04 1.99 2.01 1ugkA9 GLU 130 HG2 0.04 -0.04 0.11 -0.04 2.34 2.40 1ugkA9 GLU 130 HG3 0.02 0.04 -0.27 -0.04 2.34 2.09 1ugkA9 ILE 131 H -0.01 1.06 0.42 -0.55 8.25 9.17 1ugkA9 ILE 131 HA -0.00 0.17 0.81 -0.75 4.18 4.41 1ugkA9 ILE 131 HB -0.03 -0.12 0.10 -0.04 1.89 1.79 1ugkA9 ILE 131 HG12 -0.04 -0.04 -0.27 -0.04 1.49 1.10 1ugkA9 ILE 131 HG13 -0.03 -0.03 -0.46 -0.04 1.21 0.65 1ugkA9 ILE 131 HG23 -0.03 0.03 -0.17 -0.04 0.93 0.72 1ugkA9 ILE 131 HD13 -0.08 -0.01 -0.62 -0.04 0.88 0.13 1ugkA9 ILE 132 H 0.00 0.26 0.26 -0.55 8.25 8.23 1ugkA9 ILE 132 HA 0.00 0.15 0.98 -0.75 4.18 4.55 1ugkA9 ILE 132 HB 0.01 0.01 0.16 -0.04 1.89 2.03 1ugkA9 ILE 132 HG12 0.02 -0.00 -0.08 -0.04 1.49 1.38 1ugkA9 ILE 132 HG13 0.02 0.03 -0.05 -0.04 1.21 1.17 1ugkA9 ILE 132 HG23 0.01 0.01 -0.12 -0.04 0.93 0.79 1ugkA9 ILE 132 HD13 0.02 0.03 -0.40 -0.04 0.88 0.48 1ugkA9 SER 133 H 0.01 0.19 0.18 -0.55 8.46 8.29 1ugkA9 SER 133 HA 0.00 0.13 0.77 -0.75 4.49 4.64 1ugkA9 SER 133 HB2 0.00 0.01 0.15 -0.04 3.95 4.07 1ugkA9 SER 133 HB3 0.00 0.01 0.29 -0.04 3.93 4.19 1ugkA9 GLY 134 H 0.01 0.24 -0.01 -0.55 8.43 8.11 1ugkA9 GLY 134 HA2 0.02 -0.00 0.33 -0.51 4.01 3.85 1ugkA9 GLY 134 HA3 0.01 0.09 0.30 -0.51 4.01 3.90 1ugkA9 PRO 135 HA 0.02 0.11 0.45 -0.51 4.44 4.51 1ugkA9 PRO 135 HB2 0.01 0.01 0.14 -0.04 2.28 2.40 1ugkA9 PRO 135 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 1ugkA9 PRO 135 HG2 0.02 0.03 0.08 -0.04 2.03 2.11 1ugkA9 PRO 135 HG3 0.03 0.01 0.03 -0.04 2.03 2.06 1ugkA9 PRO 135 HD2 0.02 0.12 0.09 -0.04 3.68 3.87 1ugkA9 PRO 135 HD3 0.04 0.06 0.12 -0.04 3.65 3.82 1ugkA9 SER 136 H 0.01 0.54 0.18 -0.55 8.46 8.64 1ugkA9 SER 136 HA 0.01 0.05 0.84 -0.75 4.49 4.63 1ugkA9 SER 136 HB2 0.00 -0.07 0.01 -0.04 3.95 3.85 1ugkA9 SER 136 HB3 0.01 -0.01 -0.20 -0.04 3.93 3.69 1ugkA9 SER 137 H 0.01 0.07 0.03 -0.55 8.46 8.03 1ugkA9 SER 137 HA 0.01 -0.09 0.40 -0.75 4.49 4.06 1ugkA9 SER 137 HB2 0.01 0.25 -0.17 -0.04 3.95 3.99 1ugkA9 SER 137 HB3 0.01 -0.03 0.04 -0.04 3.93 3.91 1ugkA9 GLY 138 H 0.01 0.03 0.02 -0.55 8.43 7.95 1ugkA9 GLY 138 HA2 0.01 0.02 0.17 -0.51 4.01 3.71 1ugkA9 GLY 138 HA3 0.01 0.23 0.45 -0.51 4.01 4.19