============================================================================= 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 -8.477 -5.492 -6.572 -99.200 -91.000 PHE 13 1.000 0.128 -5.482 -3.387 -99.200 -91.000 TYR 17 0.840 14.930 -0.610 -6.384 -99.200 -91.000 PHE 19 1.000 16.278 -2.305 -11.684 -99.200 -91.000 PHE 24 1.000 9.518 -0.899 -2.527 -99.200 -91.000 TYR 47 0.840 -7.571 4.877 7.532 -99.200 -91.000 HIS 58 0.900 11.483 5.355 4.737 -99.200 -91.000 PHE 73 1.000 -7.288 3.779 -0.788 -99.200 -91.000 PHE 77 1.000 1.929 6.258 -0.535 -99.200 -91.000 PHE 79 1.000 8.356 4.616 0.430 -99.200 -91.000 TYR 80 0.840 13.788 9.056 -4.484 -99.200 -91.000 TYR 84 0.840 16.842 -4.787 -6.757 -99.200 -91.000 HIS 93 0.900 0.639 -4.584 8.589 -99.200 -91.000 PHE 94 1.000 0.054 -3.114 0.729 -99.200 -91.000 PHE 99 1.000 -11.467 10.269 9.659 -99.200 -91.000 PHE 102 1.000 -11.699 12.931 16.659 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugkA4 GLY 1 HA2 0.00 -0.05 0.13 -0.51 4.01 3.59 1ugkA4 GLY 1 HA3 0.00 -0.02 0.14 -0.51 4.01 3.62 1ugkA4 SER 2 H 0.00 0.14 -0.08 -0.55 8.46 7.98 1ugkA4 SER 2 HA 0.00 0.05 0.45 -0.75 4.49 4.24 1ugkA4 SER 2 HB2 0.00 -0.03 -0.26 -0.04 3.95 3.62 1ugkA4 SER 2 HB3 0.00 -0.05 0.09 -0.04 3.93 3.93 1ugkA4 SER 3 H 0.00 0.19 -0.08 -0.55 8.46 8.03 1ugkA4 SER 3 HA 0.00 0.02 0.46 -0.75 4.49 4.22 1ugkA4 SER 3 HB2 0.01 -0.07 -0.14 -0.04 3.95 3.71 1ugkA4 SER 3 HB3 0.01 0.07 0.03 -0.04 3.93 3.99 1ugkA4 GLY 4 H 0.00 0.13 0.07 -0.55 8.43 8.09 1ugkA4 GLY 4 HA2 0.00 0.28 0.79 -0.51 4.01 4.57 1ugkA4 GLY 4 HA3 0.00 -0.04 0.29 -0.51 4.01 3.75 1ugkA4 SER 5 H 0.00 0.05 0.05 -0.55 8.46 8.02 1ugkA4 SER 5 HA 0.00 0.11 0.57 -0.75 4.49 4.42 1ugkA4 SER 5 HB2 0.00 -0.01 -0.09 -0.04 3.95 3.81 1ugkA4 SER 5 HB3 0.00 0.02 -0.04 -0.04 3.93 3.87 1ugkA4 SER 6 H 0.00 0.26 0.04 -0.55 8.46 8.22 1ugkA4 SER 6 HA 0.00 -0.05 0.43 -0.75 4.49 4.12 1ugkA4 SER 6 HB2 0.01 -0.03 -0.35 -0.04 3.95 3.54 1ugkA4 SER 6 HB3 0.01 -0.02 0.01 -0.04 3.93 3.89 1ugkA4 GLY 7 H 0.00 0.06 0.11 -0.55 8.43 8.06 1ugkA4 GLY 7 HA2 0.00 -0.00 0.46 -0.51 4.01 3.96 1ugkA4 GLY 7 HA3 0.00 0.07 0.40 -0.51 4.01 3.98 1ugkA4 LEU 8 H -0.00 0.18 0.26 -0.55 8.37 8.26 1ugkA4 LEU 8 HA -0.01 0.11 0.64 -0.75 4.35 4.33 1ugkA4 LEU 8 HB2 -0.01 0.23 0.02 -0.04 1.64 1.85 1ugkA4 LEU 8 HB3 -0.02 -0.03 -0.12 -0.04 1.64 1.43 1ugkA4 LEU 8 HG -0.01 -0.14 -0.06 -0.04 1.64 1.40 1ugkA4 LEU 8 HD13 -0.01 0.02 -0.19 -0.04 0.93 0.71 1ugkA4 LEU 8 HD23 -0.01 0.06 0.02 -0.04 0.89 0.91 1ugkA4 GLY 9 H -0.01 -0.12 0.13 -0.55 8.43 7.88 1ugkA4 GLY 9 HA2 -0.03 -0.08 0.46 -0.51 4.01 3.86 1ugkA4 GLY 9 HA3 -0.05 0.41 0.91 -0.51 4.01 4.78 1ugkA4 THR 10 H -0.14 0.67 0.39 -0.55 8.28 8.66 1ugkA4 THR 10 HA -0.08 0.17 1.09 -0.75 4.39 4.81 1ugkA4 THR 10 HB -0.14 -0.02 0.08 -0.04 4.32 4.21 1ugkA4 THR 10 HG23 0.07 0.03 -0.12 -0.04 1.22 1.16 1ugkA4 LEU 11 H -0.12 0.76 0.33 -0.55 8.37 8.79 1ugkA4 LEU 11 HA -0.36 0.15 1.00 -0.75 4.35 4.39 1ugkA4 LEU 11 HB2 -0.15 0.04 -0.20 -0.04 1.64 1.29 1ugkA4 LEU 11 HB3 -0.10 0.03 -0.01 -0.04 1.64 1.52 1ugkA4 LEU 11 HG -0.36 -0.04 -0.21 -0.04 1.64 1.00 1ugkA4 LEU 11 HD13 -0.57 -0.02 -0.27 -0.04 0.93 0.02 1ugkA4 LEU 11 HD23 -0.17 -0.04 -0.33 -0.04 0.89 0.30 1ugkA4 PHE 12 H -0.22 0.48 0.22 -0.55 8.34 8.27 1ugkA4 PHE 12 HA 0.14 0.23 1.12 -0.75 4.62 5.35 1ugkA4 PHE 12 HB2 0.04 -0.01 0.23 -0.04 3.15 3.37 1ugkA4 PHE 12 HB3 0.03 -0.02 0.09 -0.04 3.06 3.11 1ugkA4 PHE 12 HD2 0.03 0.01 -0.12 -0.04 7.28 7.16 1ugkA4 PHE 12 HE2 0.01 -0.00 -0.12 -0.04 7.38 7.23 1ugkA4 PHE 12 HZ 0.01 0.01 -0.07 -0.04 7.32 7.23 1ugkA4 PHE 13 H 0.13 0.90 0.49 -0.55 8.34 9.31 1ugkA4 PHE 13 HA 0.03 -0.20 0.58 -0.75 4.62 4.28 1ugkA4 PHE 13 HB2 -0.06 0.25 0.18 -0.04 3.15 3.48 1ugkA4 PHE 13 HB3 -0.26 0.05 -0.33 -0.04 3.06 2.48 1ugkA4 PHE 13 HD2 0.10 0.02 -0.28 -0.04 7.28 7.07 1ugkA4 PHE 13 HE2 0.21 -0.03 -0.27 -0.04 7.38 7.25 1ugkA4 PHE 13 HZ 0.21 0.02 -0.19 -0.04 7.32 7.32 1ugkA4 SER 14 H 0.16 0.60 0.27 -0.55 8.46 8.94 1ugkA4 SER 14 HA -0.19 0.23 1.02 -0.75 4.49 4.80 1ugkA4 SER 14 HB2 -0.04 -0.07 -0.17 -0.04 3.95 3.63 1ugkA4 SER 14 HB3 0.02 -0.06 -0.05 -0.04 3.93 3.80 1ugkA4 LEU 15 H 0.05 0.38 0.30 -0.55 8.37 8.56 1ugkA4 LEU 15 HA 0.23 0.19 1.11 -0.75 4.35 5.12 1ugkA4 LEU 15 HB2 0.21 0.01 0.10 -0.04 1.64 1.93 1ugkA4 LEU 15 HB3 0.44 -0.02 0.03 -0.04 1.64 2.05 1ugkA4 LEU 15 HG 0.39 -0.04 -0.28 -0.04 1.64 1.68 1ugkA4 LEU 15 HD13 0.29 0.01 -0.10 -0.04 0.93 1.09 1ugkA4 LEU 15 HD23 0.53 0.00 -0.05 -0.04 0.89 1.33 1ugkA4 GLU 16 H 0.25 0.78 0.35 -0.55 8.60 9.43 1ugkA4 GLU 16 HA 0.22 0.15 0.67 -0.75 4.29 4.58 1ugkA4 GLU 16 HB2 0.09 0.05 -0.10 -0.04 2.09 2.09 1ugkA4 GLU 16 HB3 0.08 -0.02 -0.06 -0.04 1.99 1.94 1ugkA4 GLU 16 HG2 0.07 -0.07 -0.27 -0.04 2.34 2.03 1ugkA4 GLU 16 HG3 0.15 0.10 -0.32 -0.04 2.34 2.23 1ugkA4 TYR 17 H 0.42 0.26 0.09 -0.55 8.29 8.51 1ugkA4 TYR 17 HA 0.36 0.02 1.01 -0.75 4.56 5.19 1ugkA4 TYR 17 HB2 0.36 -0.06 0.04 -0.04 3.06 3.36 1ugkA4 TYR 17 HB3 0.44 0.02 0.05 -0.04 2.98 3.45 1ugkA4 TYR 17 HD2 0.06 -0.12 -0.22 -0.04 7.15 6.82 1ugkA4 TYR 17 HE2 -0.18 -0.07 -0.16 -0.04 6.85 6.40 1ugkA4 ASN 18 H -0.27 0.37 -0.13 -0.55 8.53 7.94 1ugkA4 ASN 18 HA 0.08 0.11 0.47 -0.75 4.76 4.66 1ugkA4 ASN 18 HB2 -0.13 0.07 -0.10 -0.04 2.88 2.67 1ugkA4 ASN 18 HB3 -0.13 -0.08 0.01 -0.04 2.79 2.54 1ugkA4 ASN 18 HD21 -0.03 0.02 -0.12 -0.04 7.03 6.87 1ugkA4 ASN 18 HD22 0.06 0.06 -0.09 -0.04 7.74 7.74 1ugkA4 PHE 19 H 0.38 0.35 0.25 -0.55 8.34 8.77 1ugkA4 PHE 19 HA 0.14 0.11 0.45 -0.75 4.62 4.57 1ugkA4 PHE 19 HB2 0.07 0.02 0.18 -0.04 3.15 3.37 1ugkA4 PHE 19 HB3 0.03 0.05 -0.04 -0.04 3.06 3.06 1ugkA4 PHE 19 HD2 0.13 0.04 -0.04 -0.04 7.28 7.37 1ugkA4 PHE 19 HE2 -0.05 -0.06 -0.08 -0.04 7.38 7.16 1ugkA4 PHE 19 HZ -0.17 -0.10 0.04 -0.04 7.32 7.04 1ugkA4 GLU 20 H 0.15 0.04 -0.08 -0.55 8.60 8.17 1ugkA4 GLU 20 HA 0.09 0.15 0.42 -0.75 4.29 4.19 1ugkA4 GLU 20 HB2 0.07 0.01 0.08 -0.04 2.09 2.22 1ugkA4 GLU 20 HB3 0.07 -0.06 0.02 -0.04 1.99 1.98 1ugkA4 GLU 20 HG2 0.04 -0.00 -0.09 -0.04 2.34 2.25 1ugkA4 GLU 20 HG3 0.04 0.05 -0.02 -0.04 2.34 2.38 1ugkA4 ARG 21 H 0.06 -0.03 -0.37 -0.55 8.46 7.55 1ugkA4 ARG 21 HA 0.05 0.29 0.85 -0.75 4.34 4.77 1ugkA4 ARG 21 HB2 0.20 -0.06 -0.08 -0.04 1.90 1.92 1ugkA4 ARG 21 HB3 0.13 0.04 0.07 -0.04 1.80 2.00 1ugkA4 ARG 21 HG2 0.05 0.10 -0.17 -0.04 1.67 1.61 1ugkA4 ARG 21 HG3 0.07 -0.16 -0.24 -0.04 1.67 1.30 1ugkA4 ARG 21 HD2 0.09 -0.02 -0.08 -0.04 3.22 3.17 1ugkA4 ARG 21 HD3 0.27 -0.02 -0.07 -0.04 3.22 3.36 1ugkA4 LYS 22 H 0.01 0.08 -0.62 -0.55 8.42 7.34 1ugkA4 LYS 22 HA -0.06 0.01 0.39 -0.75 4.32 3.91 1ugkA4 LYS 22 HB2 0.03 -0.02 -0.25 -0.04 1.87 1.59 1ugkA4 LYS 22 HB3 0.06 -0.01 0.14 -0.04 1.79 1.95 1ugkA4 LYS 22 HG2 -0.08 0.05 0.09 -0.04 1.46 1.48 1ugkA4 LYS 22 HG3 -0.03 0.01 -0.01 -0.04 1.46 1.39 1ugkA4 LYS 22 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1ugkA4 LYS 22 HD3 0.09 -0.01 -0.05 -0.04 1.68 1.67 1ugkA4 LYS 22 HE2 -0.58 -0.04 -0.02 -0.04 2.99 2.31 1ugkA4 LYS 22 HE3 -0.25 0.03 0.01 -0.04 2.99 2.74 1ugkA4 ALA 23 H -0.50 0.49 0.15 -0.55 8.40 7.99 1ugkA4 ALA 23 HA -0.18 0.18 0.96 -0.75 4.34 4.54 1ugkA4 ALA 23 HB3 -0.32 -0.03 -0.14 -0.04 1.41 0.88 1ugkA4 PHE 24 H -0.03 0.72 0.43 -0.55 8.34 8.91 1ugkA4 PHE 24 HA -0.03 0.10 1.12 -0.75 4.62 5.06 1ugkA4 PHE 24 HB2 0.23 -0.02 -0.02 -0.04 3.15 3.30 1ugkA4 PHE 24 HB3 0.24 0.01 0.17 -0.04 3.06 3.44 1ugkA4 PHE 24 HD2 0.22 -0.03 -0.02 -0.04 7.28 7.41 1ugkA4 PHE 24 HE2 0.15 -0.02 -0.11 -0.04 7.38 7.37 1ugkA4 PHE 24 HZ 0.18 0.02 -0.11 -0.04 7.32 7.37 1ugkA4 VAL 25 H 0.23 0.47 0.31 -0.55 8.24 8.70 1ugkA4 VAL 25 HA -0.24 0.42 1.05 -0.75 4.13 4.60 1ugkA4 VAL 25 HB -0.00 0.04 0.12 -0.04 2.12 2.24 1ugkA4 VAL 25 HG13 -0.12 -0.02 -0.28 -0.04 0.97 0.52 1ugkA4 VAL 25 HG23 -0.08 -0.01 -0.33 -0.04 0.95 0.49 1ugkA4 VAL 26 H -0.11 0.47 0.15 -0.55 8.24 8.21 1ugkA4 VAL 26 HA 0.05 0.18 1.07 -0.75 4.13 4.68 1ugkA4 VAL 26 HB 0.19 -0.01 0.13 -0.04 2.12 2.39 1ugkA4 VAL 26 HG13 0.36 0.03 -0.17 -0.04 0.97 1.15 1ugkA4 VAL 26 HG23 -0.56 -0.02 -0.24 -0.04 0.95 0.09 1ugkA4 ASN 27 H 0.09 0.32 0.13 -0.55 8.53 8.52 1ugkA4 ASN 27 HA -0.00 0.08 0.59 -0.75 4.76 4.67 1ugkA4 ASN 27 HB2 0.01 -0.05 0.01 -0.04 2.88 2.81 1ugkA4 ASN 27 HB3 0.07 0.06 0.14 -0.04 2.79 3.02 1ugkA4 ASN 27 HD21 -0.04 0.05 -0.15 -0.04 7.03 6.86 1ugkA4 ASN 27 HD22 0.00 -0.04 -0.32 -0.04 7.74 7.35 1ugkA4 ILE 28 H 0.03 0.60 0.13 -0.55 8.25 8.46 1ugkA4 ILE 28 HA 0.10 0.12 0.98 -0.75 4.18 4.63 1ugkA4 ILE 28 HB 0.12 -0.12 0.12 -0.04 1.89 1.98 1ugkA4 ILE 28 HG12 0.18 0.05 -0.32 -0.04 1.49 1.36 1ugkA4 ILE 28 HG13 0.36 0.11 -0.16 -0.04 1.21 1.49 1ugkA4 ILE 28 HG23 -0.05 0.03 -0.12 -0.04 0.93 0.74 1ugkA4 ILE 28 HD13 0.22 -0.02 -0.17 -0.04 0.88 0.87 1ugkA4 LYS 29 H 0.15 0.17 0.18 -0.55 8.42 8.36 1ugkA4 LYS 29 HA 0.10 0.02 0.39 -0.75 4.32 4.08 1ugkA4 LYS 29 HB2 0.13 -0.08 -0.14 -0.04 1.87 1.75 1ugkA4 LYS 29 HB3 0.24 0.19 -0.05 -0.04 1.79 2.13 1ugkA4 LYS 29 HG2 0.12 0.03 0.02 -0.04 1.46 1.59 1ugkA4 LYS 29 HG3 0.10 0.01 0.10 -0.04 1.46 1.63 1ugkA4 LYS 29 HD2 0.04 0.03 -0.04 -0.04 1.69 1.67 1ugkA4 LYS 29 HD3 0.05 -0.03 -0.09 -0.04 1.68 1.56 1ugkA4 LYS 29 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1ugkA4 LYS 29 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1ugkA4 GLU 30 H 0.21 0.11 0.18 -0.55 8.60 8.56 1ugkA4 GLU 30 HA 0.06 0.09 1.08 -0.75 4.29 4.77 1ugkA4 GLU 30 HB2 -0.06 0.40 0.26 -0.04 2.09 2.65 1ugkA4 GLU 30 HB3 -0.01 -0.12 0.08 -0.04 1.99 1.90 1ugkA4 GLU 30 HG2 0.25 -0.12 0.05 -0.04 2.34 2.48 1ugkA4 GLU 30 HG3 0.21 0.05 -0.27 -0.04 2.34 2.29 1ugkA4 ALA 31 H -0.08 0.61 0.28 -0.55 8.40 8.67 1ugkA4 ALA 31 HA -0.36 0.13 1.08 -0.75 4.34 4.43 1ugkA4 ALA 31 HB3 -0.01 0.02 0.00 -0.04 1.41 1.38 1ugkA4 ARG 32 H -0.38 0.38 0.25 -0.55 8.46 8.16 1ugkA4 ARG 32 HA -0.03 0.21 1.09 -0.75 4.34 4.87 1ugkA4 ARG 32 HB2 0.14 -0.04 0.01 -0.04 1.90 1.97 1ugkA4 ARG 32 HB3 0.07 0.01 -0.05 -0.04 1.80 1.80 1ugkA4 ARG 32 HG2 0.04 0.08 0.08 -0.04 1.67 1.83 1ugkA4 ARG 32 HG3 0.17 -0.02 -0.14 -0.04 1.67 1.64 1ugkA4 ARG 32 HD2 0.11 -0.02 -0.03 -0.04 3.22 3.24 1ugkA4 ARG 32 HD3 0.05 0.00 0.02 -0.04 3.22 3.25 1ugkA4 GLY 33 H -0.01 0.17 0.22 -0.55 8.43 8.26 1ugkA4 GLY 33 HA2 -0.00 0.03 0.32 -0.51 4.01 3.84 1ugkA4 GLY 33 HA3 -0.01 0.01 0.65 -0.51 4.01 4.15 1ugkA4 LEU 34 H -0.01 0.25 0.20 -0.55 8.37 8.25 1ugkA4 LEU 34 HA -0.02 0.40 0.88 -0.75 4.35 4.86 1ugkA4 LEU 34 HB2 -0.01 0.20 0.06 -0.04 1.64 1.84 1ugkA4 LEU 34 HB3 0.00 -0.01 -0.08 -0.04 1.64 1.51 1ugkA4 LEU 34 HG -0.01 0.06 -0.06 -0.04 1.64 1.59 1ugkA4 LEU 34 HD13 -0.05 0.04 -0.43 -0.04 0.93 0.45 1ugkA4 LEU 34 HD23 0.03 -0.04 -0.14 -0.04 0.89 0.69 1ugkA4 PRO 35 HA 0.00 -0.01 0.50 -0.51 4.44 4.42 1ugkA4 PRO 35 HB2 0.00 0.15 -0.05 -0.04 2.28 2.34 1ugkA4 PRO 35 HB3 0.00 -0.07 0.05 -0.04 2.02 1.96 1ugkA4 PRO 35 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 1ugkA4 PRO 35 HG3 -0.01 0.02 0.13 -0.04 2.03 2.13 1ugkA4 PRO 35 HD2 -0.01 -0.01 0.23 -0.04 3.68 3.85 1ugkA4 PRO 35 HD3 -0.01 0.67 0.40 -0.04 3.65 4.67 1ugkA4 ALA 36 H 0.01 0.08 0.08 -0.55 8.40 8.02 1ugkA4 ALA 36 HA 0.02 -0.00 0.33 -0.75 4.34 3.93 1ugkA4 ALA 36 HB3 0.01 0.03 -0.10 -0.04 1.41 1.31 1ugkA4 MET 37 H 0.03 -0.04 0.08 -0.55 8.47 7.99 1ugkA4 MET 37 HA 0.02 0.28 0.76 -0.75 4.52 4.82 1ugkA4 MET 37 HB2 0.04 -0.13 0.10 -0.04 2.15 2.11 1ugkA4 MET 37 HB3 0.03 0.00 -0.09 -0.04 2.03 1.93 1ugkA4 MET 37 HG2 0.02 0.12 -0.20 -0.04 2.63 2.53 1ugkA4 MET 37 HG3 0.03 -0.04 -0.09 -0.04 2.56 2.42 1ugkA4 MET 37 HE3 0.00 0.01 -0.23 -0.04 2.10 1.84 1ugkA4 ASP 38 H 0.03 -0.02 0.14 -0.55 8.40 8.00 1ugkA4 ASP 38 HA 0.02 0.23 0.62 -0.75 4.63 4.74 1ugkA4 ASP 38 HB2 0.03 0.01 0.14 -0.04 2.71 2.85 1ugkA4 ASP 38 HB3 0.03 -0.10 0.01 -0.04 2.70 2.59 1ugkA4 GLU 39 H 0.02 0.19 0.04 -0.55 8.60 8.30 1ugkA4 GLU 39 HA 0.01 0.18 0.91 -0.75 4.29 4.64 1ugkA4 GLU 39 HB2 0.01 0.00 0.18 -0.04 2.09 2.24 1ugkA4 GLU 39 HB3 0.01 0.02 0.14 -0.04 1.99 2.12 1ugkA4 GLU 39 HG2 0.01 0.06 -0.49 -0.04 2.34 1.88 1ugkA4 GLU 39 HG3 0.01 0.03 -0.05 -0.04 2.34 2.30 1ugkA4 GLN 40 H 0.02 0.06 -0.24 -0.55 8.47 7.76 1ugkA4 GLN 40 HA 0.01 0.30 1.02 -0.75 4.36 4.94 1ugkA4 GLN 40 HB2 0.02 -0.07 0.08 -0.04 2.15 2.13 1ugkA4 GLN 40 HB3 0.01 0.06 -0.02 -0.04 2.02 2.04 1ugkA4 GLN 40 HG2 0.02 0.09 -0.20 -0.04 2.40 2.27 1ugkA4 GLN 40 HG3 0.02 -0.02 -0.07 -0.04 2.39 2.28 1ugkA4 GLN 40 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 1ugkA4 GLN 40 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 1ugkA4 SER 41 H 0.01 0.07 0.02 -0.55 8.46 8.02 1ugkA4 SER 41 HA 0.01 0.29 0.85 -0.75 4.49 4.89 1ugkA4 SER 41 HB2 0.01 -0.06 0.01 -0.04 3.95 3.87 1ugkA4 SER 41 HB3 0.01 0.05 0.15 -0.04 3.93 4.09 1ugkA4 MET 42 H 0.01 0.10 -0.17 -0.55 8.47 7.87 1ugkA4 MET 42 HA 0.01 0.08 0.31 -0.75 4.52 4.17 1ugkA4 MET 42 HB2 0.01 0.01 -0.02 -0.04 2.15 2.10 1ugkA4 MET 42 HB3 0.01 0.10 -0.14 -0.04 2.03 1.96 1ugkA4 MET 42 HG2 0.01 -0.00 0.14 -0.04 2.63 2.73 1ugkA4 MET 42 HG3 0.01 -0.01 0.05 -0.04 2.56 2.57 1ugkA4 MET 42 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 1ugkA4 THR 43 H 0.02 0.09 -0.11 -0.55 8.28 7.73 1ugkA4 THR 43 HA 0.01 0.15 0.47 -0.75 4.39 4.26 1ugkA4 THR 43 HB 0.01 0.32 -0.31 -0.04 4.32 4.29 1ugkA4 THR 43 HG23 0.01 -0.06 -0.16 -0.04 1.22 0.97 1ugkA4 SER 44 H 0.02 0.35 0.13 -0.55 8.46 8.42 1ugkA4 SER 44 HA 0.05 0.10 0.63 -0.75 4.49 4.52 1ugkA4 SER 44 HB2 0.04 0.12 -0.08 -0.04 3.95 3.99 1ugkA4 SER 44 HB3 0.07 0.03 0.09 -0.04 3.93 4.07 1ugkA4 ASP 45 H 0.11 0.23 0.13 -0.55 8.40 8.33 1ugkA4 ASP 45 HA 0.06 0.28 1.01 -0.75 4.63 5.23 1ugkA4 ASP 45 HB2 0.13 -0.09 0.31 -0.04 2.71 3.02 1ugkA4 ASP 45 HB3 0.00 0.36 0.18 -0.04 2.70 3.21 1ugkA4 PRO 46 HA 0.23 0.02 0.59 -0.51 4.44 4.77 1ugkA4 PRO 46 HB2 0.10 -0.01 -0.02 -0.04 2.28 2.30 1ugkA4 PRO 46 HB3 0.06 0.17 0.12 -0.04 2.02 2.33 1ugkA4 PRO 46 HG2 0.07 -0.01 -0.06 -0.04 2.03 1.99 1ugkA4 PRO 46 HG3 0.05 0.08 -0.06 -0.04 2.03 2.06 1ugkA4 PRO 46 HD2 0.07 0.11 0.08 -0.04 3.68 3.90 1ugkA4 PRO 46 HD3 0.07 -0.02 -0.74 -0.04 3.65 2.92 1ugkA4 TYR 47 H -0.08 0.37 0.07 -0.55 8.29 8.10 1ugkA4 TYR 47 HA 0.23 0.04 0.48 -0.75 4.56 4.55 1ugkA4 TYR 47 HB2 -0.00 0.24 -0.02 -0.04 3.06 3.24 1ugkA4 TYR 47 HB3 0.12 0.09 -0.28 -0.04 2.98 2.87 1ugkA4 TYR 47 HD2 0.05 0.07 -0.24 -0.04 7.15 7.00 1ugkA4 TYR 47 HE2 0.07 -0.04 -0.24 -0.04 6.85 6.60 1ugkA4 ILE 48 H -0.59 0.12 0.12 -0.55 8.25 7.35 1ugkA4 ILE 48 HA -0.20 0.44 0.85 -0.75 4.18 4.52 1ugkA4 ILE 48 HB -0.43 -0.04 0.02 -0.04 1.89 1.40 1ugkA4 ILE 48 HG12 -0.09 0.06 -0.23 -0.04 1.49 1.18 1ugkA4 ILE 48 HG13 -0.01 -0.05 -0.11 -0.04 1.21 1.00 1ugkA4 ILE 48 HG23 -0.08 0.00 -0.19 -0.04 0.93 0.63 1ugkA4 ILE 48 HD13 -0.09 0.01 -0.19 -0.04 0.88 0.58 1ugkA4 LYS 49 H -0.11 0.27 0.37 -0.55 8.42 8.40 1ugkA4 LYS 49 HA -0.01 0.08 1.16 -0.75 4.32 4.81 1ugkA4 LYS 49 HB2 -0.04 -0.03 0.21 -0.04 1.87 1.96 1ugkA4 LYS 49 HB3 0.01 0.11 0.02 -0.04 1.79 1.88 1ugkA4 LYS 49 HG2 0.15 -0.02 -0.02 -0.04 1.46 1.52 1ugkA4 LYS 49 HG3 0.17 0.00 -0.26 -0.04 1.46 1.34 1ugkA4 LYS 49 HD2 0.25 -0.04 -0.06 -0.04 1.69 1.80 1ugkA4 LYS 49 HD3 0.09 0.04 -0.04 -0.04 1.68 1.72 1ugkA4 LYS 49 HE2 0.15 -0.01 -0.08 -0.04 2.99 3.01 1ugkA4 LYS 49 HE3 0.30 -0.05 -0.07 -0.04 2.99 3.12 1ugkA4 MET 50 H -0.07 0.70 0.47 -0.55 8.47 9.02 1ugkA4 MET 50 HA -0.03 0.20 0.83 -0.75 4.52 4.76 1ugkA4 MET 50 HB2 -0.03 -0.04 -0.01 -0.04 2.15 2.03 1ugkA4 MET 50 HB3 -0.17 -0.07 0.00 -0.04 2.03 1.75 1ugkA4 MET 50 HG2 0.21 -0.00 -0.08 -0.04 2.63 2.71 1ugkA4 MET 50 HG3 0.25 0.02 -0.09 -0.04 2.56 2.70 1ugkA4 MET 50 HE3 0.04 -0.01 -0.13 -0.04 2.10 1.95 1ugkA4 THR 51 H -0.14 0.04 0.23 -0.55 8.28 7.86 1ugkA4 THR 51 HA -0.08 0.22 0.64 -0.75 4.39 4.42 1ugkA4 THR 51 HB 0.02 -0.03 0.03 -0.04 4.32 4.29 1ugkA4 THR 51 HG23 -0.05 0.01 -0.16 -0.04 1.22 0.97 1ugkA4 ILE 52 H -0.12 0.37 0.01 -0.55 8.25 7.96 1ugkA4 ILE 52 HA -0.07 0.21 0.78 -0.75 4.18 4.35 1ugkA4 ILE 52 HB -0.16 -0.10 0.16 -0.04 1.89 1.74 1ugkA4 ILE 52 HG12 -0.12 0.00 -0.12 -0.04 1.49 1.21 1ugkA4 ILE 52 HG13 -0.39 0.15 -0.00 -0.04 1.21 0.92 1ugkA4 ILE 52 HG23 -0.03 0.03 -0.10 -0.04 0.93 0.78 1ugkA4 ILE 52 HD13 -0.49 -0.01 -0.05 -0.04 0.88 0.28 1ugkA4 LEU 53 H -0.07 1.10 0.41 -0.55 8.37 9.27 1ugkA4 LEU 53 HA -0.09 0.13 0.37 -0.75 4.35 4.01 1ugkA4 LEU 53 HB2 -0.08 0.02 -0.01 -0.04 1.64 1.53 1ugkA4 LEU 53 HB3 -0.09 0.01 0.01 -0.04 1.64 1.54 1ugkA4 LEU 53 HG -0.10 -0.05 -0.26 -0.04 1.64 1.19 1ugkA4 LEU 53 HD13 -0.20 -0.01 -0.13 -0.04 0.93 0.55 1ugkA4 LEU 53 HD23 -0.13 0.05 -0.04 -0.04 0.89 0.73 1ugkA4 PRO 54 HA -0.08 0.07 0.33 -0.51 4.44 4.25 1ugkA4 PRO 54 HB2 -0.06 0.05 -0.07 -0.04 2.28 2.17 1ugkA4 PRO 54 HB3 -0.06 0.05 0.05 -0.04 2.02 2.03 1ugkA4 PRO 54 HG2 -0.05 -0.02 0.08 -0.04 2.03 2.00 1ugkA4 PRO 54 HG3 -0.05 0.09 0.08 -0.04 2.03 2.11 1ugkA4 PRO 54 HD2 -0.06 -0.05 0.18 -0.04 3.68 3.72 1ugkA4 PRO 54 HD3 -0.05 0.51 0.30 -0.04 3.65 4.37 1ugkA4 GLU 55 H -0.07 0.17 -0.04 -0.55 8.60 8.11 1ugkA4 GLU 55 HA -0.08 0.03 0.33 -0.75 4.29 3.83 1ugkA4 GLU 55 HB2 -0.16 -0.17 0.04 -0.04 2.09 1.76 1ugkA4 GLU 55 HB3 -0.10 0.02 0.08 -0.04 1.99 1.95 1ugkA4 GLU 55 HG2 -0.09 -0.09 -0.33 -0.04 2.34 1.79 1ugkA4 GLU 55 HG3 -0.15 -0.03 0.01 -0.04 2.34 2.13 1ugkA4 LYS 56 H -0.11 1.00 -0.02 -0.55 8.42 8.73 1ugkA4 LYS 56 HA -0.09 -0.11 -0.02 -0.75 4.32 3.35 1ugkA4 LYS 56 HB2 -0.08 0.24 -0.19 -0.04 1.87 1.80 1ugkA4 LYS 56 HB3 -0.07 0.13 0.25 -0.04 1.79 2.06 1ugkA4 LYS 56 HG2 -0.05 -0.03 0.10 -0.04 1.46 1.44 1ugkA4 LYS 56 HG3 -0.08 -0.06 -0.06 -0.04 1.46 1.22 1ugkA4 LYS 56 HD2 -0.06 0.04 -0.00 -0.04 1.69 1.63 1ugkA4 LYS 56 HD3 -0.04 -0.03 0.02 -0.04 1.68 1.59 1ugkA4 LYS 56 HE2 -0.08 -0.02 -0.04 -0.04 2.99 2.81 1ugkA4 LYS 56 HE3 -0.10 -0.00 -0.04 -0.04 2.99 2.81 1ugkA4 LYS 57 H -0.16 -0.04 -0.38 -0.55 8.42 7.29 1ugkA4 LYS 57 HA -0.09 0.17 0.43 -0.75 4.32 4.08 1ugkA4 LYS 57 HB2 -0.24 -0.03 0.04 -0.04 1.87 1.60 1ugkA4 LYS 57 HB3 -0.45 -0.09 0.09 -0.04 1.79 1.31 1ugkA4 LYS 57 HG2 -0.08 0.08 -0.01 -0.04 1.46 1.41 1ugkA4 LYS 57 HG3 -0.11 -0.00 -0.01 -0.04 1.46 1.30 1ugkA4 LYS 57 HD2 -0.07 -0.03 -0.02 -0.04 1.69 1.53 1ugkA4 LYS 57 HD3 -0.03 -0.00 -0.10 -0.04 1.68 1.51 1ugkA4 LYS 57 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1ugkA4 LYS 57 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.94 1ugkA4 HIS 58 H -0.49 0.04 0.02 -0.55 8.41 7.45 1ugkA4 HIS 58 HA -0.01 0.07 0.34 -0.75 4.63 4.28 1ugkA4 HIS 58 HB2 -0.43 -0.08 0.15 -0.04 3.26 2.85 1ugkA4 HIS 58 HB3 -0.19 0.05 -0.00 -0.04 3.20 3.03 1ugkA4 HIS 58 HD2 -0.23 -0.04 -0.01 -0.04 6.97 6.65 1ugkA4 HIS 58 HE1 0.07 0.05 0.01 -0.04 7.75 7.82 1ugkA4 LYS 59 H 0.05 0.24 0.37 -0.55 8.42 8.52 1ugkA4 LYS 59 HA -0.05 0.17 0.98 -0.75 4.32 4.67 1ugkA4 LYS 59 HB2 0.00 -0.03 0.23 -0.04 1.87 2.03 1ugkA4 LYS 59 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.74 1ugkA4 LYS 59 HG2 -0.03 -0.11 -0.05 -0.04 1.46 1.23 1ugkA4 LYS 59 HG3 -0.03 0.31 -0.27 -0.04 1.46 1.43 1ugkA4 LYS 59 HD2 -0.03 0.15 0.09 -0.04 1.69 1.86 1ugkA4 LYS 59 HD3 -0.01 -0.09 0.07 -0.04 1.68 1.61 1ugkA4 LYS 59 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 1ugkA4 LYS 59 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1ugkA4 VAL 60 H -0.13 0.45 0.17 -0.55 8.24 8.19 1ugkA4 VAL 60 HA -0.13 0.18 0.95 -0.75 4.13 4.38 1ugkA4 VAL 60 HB -1.01 0.03 -0.01 -0.04 2.12 1.09 1ugkA4 VAL 60 HG13 -0.04 -0.01 -0.27 -0.04 0.97 0.61 1ugkA4 VAL 60 HG23 -0.62 -0.01 -0.12 -0.04 0.95 0.17 1ugkA4 LYS 61 H -0.08 0.24 0.20 -0.55 8.42 8.23 1ugkA4 LYS 61 HA -0.04 0.11 1.11 -0.75 4.32 4.76 1ugkA4 LYS 61 HB2 0.12 0.09 0.03 -0.04 1.87 2.07 1ugkA4 LYS 61 HB3 0.04 0.01 -0.10 -0.04 1.79 1.71 1ugkA4 LYS 61 HG2 0.01 -0.06 0.08 -0.04 1.46 1.45 1ugkA4 LYS 61 HG3 0.02 0.03 -0.21 -0.04 1.46 1.26 1ugkA4 LYS 61 HD2 -0.02 -0.02 -0.05 -0.04 1.69 1.56 1ugkA4 LYS 61 HD3 0.02 0.01 -0.07 -0.04 1.68 1.60 1ugkA4 LYS 61 HE2 0.03 0.02 -0.11 -0.04 2.99 2.89 1ugkA4 LYS 61 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1ugkA4 THR 62 H -0.05 0.62 0.28 -0.55 8.28 8.58 1ugkA4 THR 62 HA 0.18 0.07 0.75 -0.75 4.39 4.64 1ugkA4 THR 62 HB -0.32 0.02 0.08 -0.04 4.32 4.06 1ugkA4 THR 62 HG23 0.01 -0.02 -0.07 -0.04 1.22 1.10 1ugkA4 ARG 63 H 0.15 0.10 0.17 -0.55 8.46 8.33 1ugkA4 ARG 63 HA 0.05 0.01 0.36 -0.75 4.34 4.01 1ugkA4 ARG 63 HB2 0.05 0.08 -0.04 -0.04 1.90 1.96 1ugkA4 ARG 63 HB3 0.06 -0.00 0.13 -0.04 1.80 1.94 1ugkA4 ARG 63 HG2 0.10 0.02 0.12 -0.04 1.67 1.87 1ugkA4 ARG 63 HG3 0.27 -0.11 0.17 -0.04 1.67 1.95 1ugkA4 ARG 63 HD2 0.08 -0.04 -0.09 -0.04 3.22 3.13 1ugkA4 ARG 63 HD3 0.04 0.03 -0.10 -0.04 3.22 3.16 1ugkA4 VAL 64 H -0.01 0.05 0.19 -0.55 8.24 7.91 1ugkA4 VAL 64 HA 0.32 0.14 0.60 -0.75 4.13 4.44 1ugkA4 VAL 64 HB 0.15 0.20 -0.14 -0.04 2.12 2.30 1ugkA4 VAL 64 HG13 -0.28 -0.00 0.04 -0.04 0.97 0.68 1ugkA4 VAL 64 HG23 -0.25 0.01 -0.04 -0.04 0.95 0.63 1ugkA4 LEU 65 H 0.11 0.17 0.19 -0.55 8.37 8.30 1ugkA4 LEU 65 HA -0.02 0.08 0.43 -0.75 4.35 4.09 1ugkA4 LEU 65 HB2 -0.06 0.02 0.07 -0.04 1.64 1.63 1ugkA4 LEU 65 HB3 -0.05 0.05 0.04 -0.04 1.64 1.64 1ugkA4 LEU 65 HG -0.18 -0.14 0.11 -0.04 1.64 1.38 1ugkA4 LEU 65 HD13 -0.06 0.02 0.01 -0.04 0.93 0.86 1ugkA4 LEU 65 HD23 -0.27 0.02 -0.04 -0.04 0.89 0.56 1ugkA4 ARG 66 H -0.03 0.18 0.12 -0.55 8.46 8.17 1ugkA4 ARG 66 HA -0.03 0.16 0.96 -0.75 4.34 4.68 1ugkA4 ARG 66 HB2 -0.03 0.01 0.11 -0.04 1.90 1.95 1ugkA4 ARG 66 HB3 -0.03 -0.02 -0.00 -0.04 1.80 1.71 1ugkA4 ARG 66 HG2 -0.05 0.00 -0.06 -0.04 1.67 1.53 1ugkA4 ARG 66 HG3 -0.05 -0.02 -0.02 -0.04 1.67 1.54 1ugkA4 ARG 66 HD2 -0.07 -0.06 -0.02 -0.04 3.22 3.03 1ugkA4 ARG 66 HD3 -0.08 0.21 -0.78 -0.04 3.22 2.53 1ugkA4 LYS 67 H 0.00 0.09 -0.02 -0.55 8.42 7.93 1ugkA4 LYS 67 HA 0.01 -0.08 0.28 -0.75 4.32 3.78 1ugkA4 LYS 67 HB2 -0.01 -0.00 -0.23 -0.04 1.87 1.59 1ugkA4 LYS 67 HB3 -0.00 0.05 0.09 -0.04 1.79 1.88 1ugkA4 LYS 67 HG2 0.01 0.01 -0.04 -0.04 1.46 1.39 1ugkA4 LYS 67 HG3 0.01 -0.04 -0.02 -0.04 1.46 1.37 1ugkA4 LYS 67 HD2 -0.00 -0.01 -0.07 -0.04 1.69 1.57 1ugkA4 LYS 67 HD3 0.00 0.03 -0.04 -0.04 1.68 1.63 1ugkA4 LYS 67 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1ugkA4 LYS 67 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.92 1ugkA4 THR 68 H 0.01 0.38 0.14 -0.55 8.28 8.25 1ugkA4 THR 68 HA -0.01 0.04 0.49 -0.75 4.39 4.15 1ugkA4 THR 68 HB -0.03 0.42 -0.29 -0.04 4.32 4.38 1ugkA4 THR 68 HG23 -0.04 -0.03 -0.32 -0.04 1.22 0.78 1ugkA4 LEU 69 H -0.01 0.21 0.17 -0.55 8.37 8.19 1ugkA4 LEU 69 HA 0.00 0.20 0.79 -0.75 4.35 4.58 1ugkA4 LEU 69 HB2 -0.00 -0.02 0.16 -0.04 1.64 1.74 1ugkA4 LEU 69 HB3 -0.00 0.08 0.25 -0.04 1.64 1.92 1ugkA4 LEU 69 HG 0.00 0.09 0.09 -0.04 1.64 1.79 1ugkA4 LEU 69 HD13 0.00 0.02 0.02 -0.04 0.93 0.94 1ugkA4 LEU 69 HD23 0.01 -0.04 -0.21 -0.04 0.89 0.61 1ugkA4 ASP 70 H -0.03 0.01 -0.38 -0.55 8.40 7.46 1ugkA4 ASP 70 HA -0.04 0.27 0.77 -0.75 4.63 4.87 1ugkA4 ASP 70 HB2 -0.03 -0.04 0.21 -0.04 2.71 2.80 1ugkA4 ASP 70 HB3 -0.02 0.10 0.20 -0.04 2.70 2.94 1ugkA4 PRO 71 HA -0.23 0.08 0.55 -0.51 4.44 4.33 1ugkA4 PRO 71 HB2 -1.09 -0.00 -0.02 -0.04 2.28 1.12 1ugkA4 PRO 71 HB3 -0.19 0.02 0.08 -0.04 2.02 1.89 1ugkA4 PRO 71 HG2 0.02 -0.04 -0.03 -0.04 2.03 1.94 1ugkA4 PRO 71 HG3 0.05 0.11 -0.08 -0.04 2.03 2.07 1ugkA4 PRO 71 HD2 -0.07 0.20 0.12 -0.04 3.68 3.89 1ugkA4 PRO 71 HD3 -0.04 0.14 -0.20 -0.04 3.65 3.51 1ugkA4 ALA 72 H -0.36 0.21 0.09 -0.55 8.40 7.78 1ugkA4 ALA 72 HA -0.27 0.05 0.94 -0.75 4.34 4.31 1ugkA4 ALA 72 HB3 -0.10 0.02 0.05 -0.04 1.41 1.35 1ugkA4 PHE 73 H -0.48 0.22 0.08 -0.55 8.34 7.61 1ugkA4 PHE 73 HA 0.00 0.12 0.58 -0.75 4.62 4.57 1ugkA4 PHE 73 HB2 0.02 0.20 0.19 -0.04 3.15 3.53 1ugkA4 PHE 73 HB3 0.04 -0.11 0.13 -0.04 3.06 3.07 1ugkA4 PHE 73 HD2 0.03 0.30 0.02 -0.04 7.28 7.58 1ugkA4 PHE 73 HE2 0.03 0.08 -0.04 -0.04 7.38 7.40 1ugkA4 PHE 73 HZ 0.03 0.02 -0.13 -0.04 7.32 7.20 1ugkA4 ASP 74 H 0.17 0.33 0.06 -0.55 8.40 8.42 1ugkA4 ASP 74 HA 0.07 -0.00 0.31 -0.75 4.63 4.26 1ugkA4 ASP 74 HB2 0.01 -0.05 0.10 -0.04 2.71 2.73 1ugkA4 ASP 74 HB3 0.02 -0.10 -0.12 -0.04 2.70 2.46 1ugkA4 GLU 75 H 0.07 0.15 -0.28 -0.55 8.60 8.00 1ugkA4 GLU 75 HA -0.12 0.22 0.71 -0.75 4.29 4.35 1ugkA4 GLU 75 HB2 -0.06 -0.05 0.04 -0.04 2.09 1.98 1ugkA4 GLU 75 HB3 -0.64 -0.07 0.04 -0.04 1.99 1.28 1ugkA4 GLU 75 HG2 -0.07 0.15 0.05 -0.04 2.34 2.43 1ugkA4 GLU 75 HG3 0.02 -0.06 0.08 -0.04 2.34 2.34 1ugkA4 THR 76 H -0.51 0.27 0.12 -0.55 8.28 7.61 1ugkA4 THR 76 HA -0.25 0.08 0.53 -0.75 4.39 3.99 1ugkA4 THR 76 HB -0.17 0.03 -0.07 -0.04 4.32 4.07 1ugkA4 THR 76 HG23 -0.12 -0.01 -0.26 -0.04 1.22 0.79 1ugkA4 PHE 77 H -0.10 0.25 -0.03 -0.55 8.34 7.91 1ugkA4 PHE 77 HA -0.29 0.20 1.00 -0.75 4.62 4.78 1ugkA4 PHE 77 HB2 -0.10 -0.04 0.11 -0.04 3.15 3.07 1ugkA4 PHE 77 HB3 -0.46 0.07 -0.04 -0.04 3.06 2.59 1ugkA4 PHE 77 HD2 -0.01 0.11 -0.04 -0.04 7.28 7.30 1ugkA4 PHE 77 HE2 0.01 0.04 -0.12 -0.04 7.38 7.27 1ugkA4 PHE 77 HZ -0.00 0.05 -0.30 -0.04 7.32 7.03 1ugkA4 THR 78 H -0.37 0.19 0.15 -0.55 8.28 7.71 1ugkA4 THR 78 HA -0.46 0.34 1.00 -0.75 4.39 4.52 1ugkA4 THR 78 HB -0.25 0.01 0.09 -0.04 4.32 4.13 1ugkA4 THR 78 HG23 -0.73 -0.02 -0.21 -0.04 1.22 0.22 1ugkA4 PHE 79 H -0.30 0.59 0.38 -0.55 8.34 8.46 1ugkA4 PHE 79 HA -0.22 0.18 0.94 -0.75 4.62 4.77 1ugkA4 PHE 79 HB2 0.06 -0.09 0.17 -0.04 3.15 3.25 1ugkA4 PHE 79 HB3 -0.06 0.01 0.00 -0.04 3.06 2.97 1ugkA4 PHE 79 HD2 -0.30 -0.00 -0.09 -0.04 7.28 6.85 1ugkA4 PHE 79 HE2 -0.10 -0.02 -0.13 -0.04 7.38 7.09 1ugkA4 PHE 79 HZ -0.12 -0.00 -0.17 -0.04 7.32 6.99 1ugkA4 TYR 80 H 0.14 0.23 0.17 -0.55 8.29 8.28 1ugkA4 TYR 80 HA 0.04 0.18 1.01 -0.75 4.56 5.03 1ugkA4 TYR 80 HB2 0.02 -0.00 0.16 -0.04 3.06 3.20 1ugkA4 TYR 80 HB3 0.02 0.12 0.05 -0.04 2.98 3.13 1ugkA4 TYR 80 HD2 -0.02 0.14 -0.02 -0.04 7.15 7.21 1ugkA4 TYR 80 HE2 -0.05 0.00 -0.08 -0.04 6.85 6.69 1ugkA4 GLY 81 H 0.16 0.39 0.17 -0.55 8.43 8.61 1ugkA4 GLY 81 HA2 0.12 0.05 0.34 -0.51 4.01 4.02 1ugkA4 GLY 81 HA3 0.15 0.15 0.76 -0.51 4.01 4.57 1ugkA4 ILE 82 H 0.18 0.10 -0.14 -0.55 8.25 7.84 1ugkA4 ILE 82 HA 0.12 0.10 0.33 -0.75 4.18 3.98 1ugkA4 ILE 82 HB 0.28 0.03 0.06 -0.04 1.89 2.22 1ugkA4 ILE 82 HG12 0.18 0.02 -0.04 -0.04 1.49 1.61 1ugkA4 ILE 82 HG13 0.17 0.04 -0.03 -0.04 1.21 1.35 1ugkA4 ILE 82 HG23 0.10 0.00 -0.10 -0.04 0.93 0.89 1ugkA4 ILE 82 HD13 0.32 0.01 -0.10 -0.04 0.88 1.07 1ugkA4 PRO 83 HA 0.12 0.25 0.52 -0.51 4.44 4.81 1ugkA4 PRO 83 HB2 0.04 -0.06 0.18 -0.04 2.28 2.40 1ugkA4 PRO 83 HB3 0.05 0.13 0.16 -0.04 2.02 2.32 1ugkA4 PRO 83 HG2 0.02 -0.06 -0.01 -0.04 2.03 1.94 1ugkA4 PRO 83 HG3 0.04 0.11 0.07 -0.04 2.03 2.21 1ugkA4 PRO 83 HD2 0.05 -0.04 0.10 -0.04 3.68 3.75 1ugkA4 PRO 83 HD3 0.07 0.23 0.13 -0.04 3.65 4.05 1ugkA4 TYR 84 H 0.20 0.07 -1.08 -0.55 8.29 6.93 1ugkA4 TYR 84 HA -0.26 0.03 0.27 -0.75 4.56 3.85 1ugkA4 TYR 84 HB2 -0.22 0.08 -0.31 -0.04 3.06 2.57 1ugkA4 TYR 84 HB3 -0.17 0.27 0.35 -0.04 2.98 3.39 1ugkA4 TYR 84 HD2 -1.08 0.02 -0.03 -0.04 7.15 6.02 1ugkA4 TYR 84 HE2 -0.24 -0.01 -0.04 -0.04 6.85 6.51 1ugkA4 THR 85 H 0.04 1.03 0.04 -0.55 8.28 8.84 1ugkA4 THR 85 HA -0.19 0.07 0.39 -0.75 4.39 3.90 1ugkA4 THR 85 HB -0.04 0.02 0.09 -0.04 4.32 4.35 1ugkA4 THR 85 HG23 0.04 0.03 0.12 -0.04 1.22 1.36 1ugkA4 GLN 86 H -0.06 -0.04 -0.94 -0.55 8.47 6.89 1ugkA4 GLN 86 HA -0.07 0.23 0.58 -0.75 4.36 4.36 1ugkA4 GLN 86 HB2 -0.01 0.03 -0.05 -0.04 2.15 2.08 1ugkA4 GLN 86 HB3 -0.02 -0.05 -0.10 -0.04 2.02 1.80 1ugkA4 GLN 86 HG2 -0.03 -0.01 -0.05 -0.04 2.40 2.27 1ugkA4 GLN 86 HG3 -0.04 0.03 0.08 -0.04 2.39 2.41 1ugkA4 GLN 86 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.84 1ugkA4 GLN 86 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.64 1ugkA4 ILE 87 H -0.21 0.74 -0.28 -0.55 8.25 7.95 1ugkA4 ILE 87 HA -0.23 -0.01 0.37 -0.75 4.18 3.57 1ugkA4 ILE 87 HB -0.43 0.12 0.15 -0.04 1.89 1.70 1ugkA4 ILE 87 HG12 -0.21 -0.20 0.12 -0.04 1.49 1.16 1ugkA4 ILE 87 HG13 -0.44 -0.02 0.09 -0.04 1.21 0.80 1ugkA4 ILE 87 HG23 -0.32 0.01 -0.08 -0.04 0.93 0.49 1ugkA4 ILE 87 HD13 -0.45 -0.01 -0.04 -0.04 0.88 0.35 1ugkA4 GLN 88 H -0.21 0.20 -0.21 -0.55 8.47 7.70 1ugkA4 GLN 88 HA -0.10 0.23 -0.12 -0.75 4.36 3.61 1ugkA4 GLN 88 HB2 -0.10 0.07 -0.04 -0.04 2.15 2.04 1ugkA4 GLN 88 HB3 -0.08 -0.01 0.02 -0.04 2.02 1.91 1ugkA4 GLN 88 HG2 -0.12 0.02 0.04 -0.04 2.40 2.30 1ugkA4 GLN 88 HG3 -0.21 -0.07 0.06 -0.04 2.39 2.12 1ugkA4 GLN 88 HE21 -0.32 -0.04 0.00 -0.04 6.97 6.57 1ugkA4 GLN 88 HE22 -0.16 -0.03 0.02 -0.04 7.69 7.48 1ugkA4 GLU 89 H -0.10 0.07 -1.02 -0.55 8.60 7.01 1ugkA4 GLU 89 HA -0.05 0.11 0.73 -0.75 4.29 4.32 1ugkA4 GLU 89 HB2 -0.06 0.05 0.11 -0.04 2.09 2.14 1ugkA4 GLU 89 HB3 -0.05 -0.06 0.04 -0.04 1.99 1.89 1ugkA4 GLU 89 HG2 -0.05 -0.02 -0.15 -0.04 2.34 2.08 1ugkA4 GLU 89 HG3 -0.05 -0.03 -0.01 -0.04 2.34 2.21 1ugkA4 LEU 90 H -0.09 0.20 0.04 -0.55 8.37 7.97 1ugkA4 LEU 90 HA -0.05 0.29 0.59 -0.75 4.35 4.42 1ugkA4 LEU 90 HB2 -0.13 0.01 0.24 -0.04 1.64 1.73 1ugkA4 LEU 90 HB3 -0.03 -0.17 0.13 -0.04 1.64 1.53 1ugkA4 LEU 90 HG -0.02 -0.07 -0.02 -0.04 1.64 1.50 1ugkA4 LEU 90 HD13 -0.05 0.05 -0.10 -0.04 0.93 0.79 1ugkA4 LEU 90 HD23 -0.09 -0.06 -0.19 -0.04 0.89 0.51 1ugkA4 ALA 91 H -0.02 0.09 0.19 -0.55 8.40 8.12 1ugkA4 ALA 91 HA -0.01 -0.01 0.51 -0.75 4.34 4.09 1ugkA4 ALA 91 HB3 -0.04 0.03 -0.12 -0.04 1.41 1.23 1ugkA4 LEU 92 H -0.06 0.47 0.21 -0.55 8.37 8.45 1ugkA4 LEU 92 HA -0.20 0.31 0.93 -0.75 4.35 4.64 1ugkA4 LEU 92 HB2 -0.43 0.01 0.09 -0.04 1.64 1.26 1ugkA4 LEU 92 HB3 -0.70 -0.00 -0.03 -0.04 1.64 0.87 1ugkA4 LEU 92 HG 0.19 0.00 -0.07 -0.04 1.64 1.72 1ugkA4 LEU 92 HD13 0.18 -0.03 -0.25 -0.04 0.93 0.79 1ugkA4 LEU 92 HD23 0.31 0.01 -0.01 -0.04 0.89 1.16 1ugkA4 HIS 93 H -0.26 0.26 0.32 -0.55 8.41 8.19 1ugkA4 HIS 93 HA -0.31 0.22 1.15 -0.75 4.63 4.94 1ugkA4 HIS 93 HB2 -0.16 -0.02 -0.05 -0.04 3.26 3.00 1ugkA4 HIS 93 HB3 -0.16 -0.03 0.17 -0.04 3.20 3.14 1ugkA4 HIS 93 HD2 -0.08 -0.01 -0.09 -0.04 6.97 6.75 1ugkA4 HIS 93 HE1 -0.05 -0.05 -0.09 -0.04 7.75 7.52 1ugkA4 PHE 94 H -0.40 0.34 -0.01 -0.55 8.34 7.71 1ugkA4 PHE 94 HA -0.23 0.35 0.85 -0.75 4.62 4.84 1ugkA4 PHE 94 HB2 -0.24 -0.05 0.01 -0.04 3.15 2.83 1ugkA4 PHE 94 HB3 -0.22 -0.01 -0.14 -0.04 3.06 2.65 1ugkA4 PHE 94 HD2 -0.29 0.04 -0.27 -0.04 7.28 6.71 1ugkA4 PHE 94 HE2 -0.71 0.01 -0.21 -0.04 7.38 6.43 1ugkA4 PHE 94 HZ -0.19 0.00 -0.19 -0.04 7.32 6.91 1ugkA4 THR 95 H -0.15 0.36 0.35 -0.55 8.28 8.29 1ugkA4 THR 95 HA -0.20 0.19 1.10 -0.75 4.39 4.73 1ugkA4 THR 95 HB -0.13 -0.05 0.18 -0.04 4.32 4.28 1ugkA4 THR 95 HG23 -0.08 0.01 -0.09 -0.04 1.22 1.01 1ugkA4 ILE 96 H -0.12 0.72 0.28 -0.55 8.25 8.58 1ugkA4 ILE 96 HA -0.17 0.10 0.72 -0.75 4.18 4.08 1ugkA4 ILE 96 HB -0.08 -0.05 0.22 -0.04 1.89 1.95 1ugkA4 ILE 96 HG12 -0.07 0.06 -0.18 -0.04 1.49 1.26 1ugkA4 ILE 96 HG13 -0.09 -0.08 -0.28 -0.04 1.21 0.73 1ugkA4 ILE 96 HG23 -0.05 0.04 -0.08 -0.04 0.93 0.80 1ugkA4 ILE 96 HD13 -0.07 -0.01 -0.24 -0.04 0.88 0.52 1ugkA4 LEU 97 H -0.51 0.52 0.25 -0.55 8.37 8.09 1ugkA4 LEU 97 HA -0.17 0.17 0.73 -0.75 4.35 4.32 1ugkA4 LEU 97 HB2 -1.41 0.06 0.03 -0.04 1.64 0.28 1ugkA4 LEU 97 HB3 -0.16 -0.19 -0.04 -0.04 1.64 1.21 1ugkA4 LEU 97 HG -0.17 -0.04 -0.29 -0.04 1.64 1.10 1ugkA4 LEU 97 HD13 -0.33 0.03 -0.07 -0.04 0.93 0.53 1ugkA4 LEU 97 HD23 0.02 -0.02 -0.14 -0.04 0.89 0.72 1ugkA4 SER 98 H 0.04 0.04 0.03 -0.55 8.46 8.03 1ugkA4 SER 98 HA 0.19 0.03 0.63 -0.75 4.49 4.58 1ugkA4 SER 98 HB2 0.03 0.20 -0.24 -0.04 3.95 3.90 1ugkA4 SER 98 HB3 0.05 -0.03 0.05 -0.04 3.93 3.97 1ugkA4 PHE 99 H 0.43 0.58 0.14 -0.55 8.34 8.94 1ugkA4 PHE 99 HA 0.08 -0.03 0.71 -0.75 4.62 4.63 1ugkA4 PHE 99 HB2 -0.11 0.02 0.11 -0.04 3.15 3.13 1ugkA4 PHE 99 HB3 0.01 0.20 0.23 -0.04 3.06 3.46 1ugkA4 PHE 99 HD2 -0.18 0.04 -0.21 -0.04 7.28 6.89 1ugkA4 PHE 99 HE2 -0.17 0.01 0.03 -0.04 7.38 7.21 1ugkA4 PHE 99 HZ -0.24 0.04 0.04 -0.04 7.32 7.12 1ugkA4 ASP 100 H -0.48 -0.01 -0.03 -0.55 8.40 7.32 1ugkA4 ASP 100 HA 0.14 0.08 0.45 -0.75 4.63 4.55 1ugkA4 ASP 100 HB2 -0.00 0.02 -0.07 -0.04 2.71 2.62 1ugkA4 ASP 100 HB3 0.02 0.05 0.08 -0.04 2.70 2.81 1ugkA4 ARG 101 H -0.16 0.12 0.05 -0.55 8.46 7.93 1ugkA4 ARG 101 HA -0.45 -0.02 0.40 -0.75 4.34 3.51 1ugkA4 ARG 101 HB2 0.03 -0.02 -0.25 -0.04 1.90 1.62 1ugkA4 ARG 101 HB3 0.11 0.11 0.13 -0.04 1.80 2.11 1ugkA4 ARG 101 HG2 0.03 -0.04 0.06 -0.04 1.67 1.68 1ugkA4 ARG 101 HG3 0.09 0.03 0.00 -0.04 1.67 1.75 1ugkA4 ARG 101 HD2 0.40 0.05 -0.03 -0.04 3.22 3.60 1ugkA4 ARG 101 HD3 -0.17 -0.05 0.02 -0.04 3.22 2.97 1ugkA4 PHE 102 H -0.98 0.04 0.05 -0.55 8.34 6.90 1ugkA4 PHE 102 HA -0.18 -0.07 0.37 -0.75 4.62 3.98 1ugkA4 PHE 102 HB2 -0.06 0.21 0.10 -0.04 3.15 3.35 1ugkA4 PHE 102 HB3 -0.07 0.00 0.15 -0.04 3.06 3.11 1ugkA4 PHE 102 HD2 -0.05 0.06 -0.12 -0.04 7.28 7.13 1ugkA4 PHE 102 HE2 -0.00 0.03 -0.00 -0.04 7.38 7.36 1ugkA4 PHE 102 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 1ugkA4 SER 103 H -0.18 -0.10 -0.19 -0.55 8.46 7.45 1ugkA4 SER 103 HA 0.00 0.33 0.64 -0.75 4.49 4.71 1ugkA4 SER 103 HB2 -0.09 -0.26 -0.01 -0.04 3.95 3.55 1ugkA4 SER 103 HB3 -0.01 0.00 0.04 -0.04 3.93 3.92 1ugkA4 ARG 104 H 0.02 -0.01 -0.67 -0.55 8.46 7.25 1ugkA4 ARG 104 HA 0.02 -0.03 0.22 -0.75 4.34 3.80 1ugkA4 ARG 104 HB2 0.01 0.23 -0.08 -0.04 1.90 2.02 1ugkA4 ARG 104 HB3 0.01 -0.00 0.15 -0.04 1.80 1.93 1ugkA4 ARG 104 HG2 0.03 -0.01 -0.13 -0.04 1.67 1.52 1ugkA4 ARG 104 HG3 0.01 0.05 -0.15 -0.04 1.67 1.55 1ugkA4 ARG 104 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 1ugkA4 ARG 104 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1ugkA4 ASP 105 H -0.00 -0.14 -0.28 -0.55 8.40 7.43 1ugkA4 ASP 105 HA 0.07 -0.09 0.25 -0.75 4.63 4.10 1ugkA4 ASP 105 HB2 0.03 0.16 0.19 -0.04 2.71 3.04 1ugkA4 ASP 105 HB3 0.06 -0.03 -0.02 -0.04 2.70 2.67 1ugkA4 ASP 106 H 0.04 0.15 0.01 -0.55 8.40 8.06 1ugkA4 ASP 106 HA 0.01 0.26 0.62 -0.75 4.63 4.77 1ugkA4 ASP 106 HB2 0.03 0.07 0.18 -0.04 2.71 2.95 1ugkA4 ASP 106 HB3 0.01 0.01 0.02 -0.04 2.70 2.71 1ugkA4 ILE 107 H -0.01 0.36 0.08 -0.55 8.25 8.13 1ugkA4 ILE 107 HA -0.06 -0.03 0.46 -0.75 4.18 3.79 1ugkA4 ILE 107 HB -0.01 0.06 0.09 -0.04 1.89 1.99 1ugkA4 ILE 107 HG12 -0.04 -0.05 -0.14 -0.04 1.49 1.22 1ugkA4 ILE 107 HG13 -0.02 -0.03 -0.16 -0.04 1.21 0.96 1ugkA4 ILE 107 HG23 -0.03 0.00 -0.30 -0.04 0.93 0.57 1ugkA4 ILE 107 HD13 0.01 0.00 -0.05 -0.04 0.88 0.80 1ugkA4 ILE 108 H -0.07 0.95 0.52 -0.55 8.25 9.10 1ugkA4 ILE 108 HA -0.02 0.13 0.74 -0.75 4.18 4.28 1ugkA4 ILE 108 HB -0.05 0.14 0.18 -0.04 1.89 2.12 1ugkA4 ILE 108 HG12 -0.01 0.00 -0.08 -0.04 1.49 1.37 1ugkA4 ILE 108 HG13 -0.02 0.02 -0.28 -0.04 1.21 0.89 1ugkA4 ILE 108 HG23 -0.02 -0.03 -0.07 -0.04 0.93 0.77 1ugkA4 ILE 108 HD13 -0.01 0.03 -0.13 -0.04 0.88 0.73 1ugkA4 GLY 109 H -0.06 0.30 0.30 -0.55 8.43 8.42 1ugkA4 GLY 109 HA2 -0.02 0.13 0.55 -0.51 4.01 4.16 1ugkA4 GLY 109 HA3 -0.03 0.05 0.31 -0.51 4.01 3.83 1ugkA4 GLU 110 H -0.02 0.25 0.30 -0.55 8.60 8.59 1ugkA4 GLU 110 HA -0.10 0.16 1.16 -0.75 4.29 4.76 1ugkA4 GLU 110 HB2 0.03 -0.07 0.14 -0.04 2.09 2.15 1ugkA4 GLU 110 HB3 0.08 0.06 0.00 -0.04 1.99 2.09 1ugkA4 GLU 110 HG2 0.05 0.03 -0.05 -0.04 2.34 2.33 1ugkA4 GLU 110 HG3 -0.01 -0.05 -0.37 -0.04 2.34 1.86 1ugkA4 VAL 111 H -0.20 0.55 0.32 -0.55 8.24 8.36 1ugkA4 VAL 111 HA 0.01 0.16 0.92 -0.75 4.13 4.46 1ugkA4 VAL 111 HB 0.02 0.17 0.06 -0.04 2.12 2.32 1ugkA4 VAL 111 HG13 0.12 -0.03 -0.19 -0.04 0.97 0.83 1ugkA4 VAL 111 HG23 -0.01 0.02 -0.24 -0.04 0.95 0.67 1ugkA4 LEU 112 H 0.04 0.32 0.21 -0.55 8.37 8.39 1ugkA4 LEU 112 HA -0.11 0.25 0.88 -0.75 4.35 4.62 1ugkA4 LEU 112 HB2 0.17 0.05 -0.15 -0.04 1.64 1.68 1ugkA4 LEU 112 HB3 0.05 -0.02 -0.02 -0.04 1.64 1.61 1ugkA4 LEU 112 HG -0.01 -0.03 -0.20 -0.04 1.64 1.36 1ugkA4 LEU 112 HD13 -0.01 -0.02 -0.19 -0.04 0.93 0.67 1ugkA4 LEU 112 HD23 -0.00 -0.00 -0.09 -0.04 0.89 0.75 1ugkA4 ILE 113 H -0.11 0.58 0.19 -0.55 8.25 8.36 1ugkA4 ILE 113 HA 0.09 0.24 0.85 -0.75 4.18 4.61 1ugkA4 ILE 113 HB 0.16 -0.03 -0.24 -0.04 1.89 1.74 1ugkA4 ILE 113 HG12 0.54 -0.06 -0.11 -0.04 1.49 1.82 1ugkA4 ILE 113 HG13 0.22 0.10 -0.05 -0.04 1.21 1.43 1ugkA4 ILE 113 HG23 0.25 -0.03 0.02 -0.04 0.93 1.13 1ugkA4 ILE 113 HD13 0.33 0.04 -0.03 -0.04 0.88 1.17 1ugkA4 PRO 114 HA 0.00 0.09 0.68 -0.51 4.44 4.71 1ugkA4 PRO 114 HB2 0.00 0.00 0.05 -0.04 2.28 2.29 1ugkA4 PRO 114 HB3 -0.01 0.10 0.10 -0.04 2.02 2.17 1ugkA4 PRO 114 HG2 0.02 0.05 0.08 -0.04 2.03 2.14 1ugkA4 PRO 114 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 1ugkA4 PRO 114 HD2 0.06 0.11 0.17 -0.04 3.68 3.98 1ugkA4 PRO 114 HD3 0.03 0.17 -0.09 -0.04 3.65 3.72 1ugkA4 LEU 115 H -0.00 0.39 0.07 -0.55 8.37 8.28 1ugkA4 LEU 115 HA 0.03 0.04 0.50 -0.75 4.35 4.18 1ugkA4 LEU 115 HB2 -0.08 0.34 -0.19 -0.04 1.64 1.66 1ugkA4 LEU 115 HB3 -0.05 -0.07 0.01 -0.04 1.64 1.49 1ugkA4 LEU 115 HG 0.05 0.02 -0.07 -0.04 1.64 1.60 1ugkA4 LEU 115 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 1ugkA4 LEU 115 HD23 0.19 0.01 -0.15 -0.04 0.89 0.90 1ugkA4 SER 116 H -0.02 0.03 -0.62 -0.55 8.46 7.31 1ugkA4 SER 116 HA -0.05 -0.02 0.60 -0.75 4.49 4.26 1ugkA4 SER 116 HB2 -0.03 0.00 0.18 -0.04 3.95 4.07 1ugkA4 SER 116 HB3 -0.02 -0.09 0.23 -0.04 3.93 4.01 1ugkA4 GLY 117 H -0.04 0.80 -0.05 -0.55 8.43 8.59 1ugkA4 GLY 117 HA2 -0.02 -0.01 0.30 -0.51 4.01 3.77 1ugkA4 GLY 117 HA3 -0.01 0.10 0.43 -0.51 4.01 4.03 1ugkA4 ILE 118 H 0.00 0.11 -0.10 -0.55 8.25 7.71 1ugkA4 ILE 118 HA 0.02 0.07 0.49 -0.75 4.18 4.00 1ugkA4 ILE 118 HB 0.04 -0.03 0.11 -0.04 1.89 1.96 1ugkA4 ILE 118 HG12 0.04 0.00 -0.06 -0.04 1.49 1.44 1ugkA4 ILE 118 HG13 0.09 0.05 -0.07 -0.04 1.21 1.24 1ugkA4 ILE 118 HG23 0.07 -0.02 -0.18 -0.04 0.93 0.76 1ugkA4 ILE 118 HD13 0.05 -0.00 -0.03 -0.04 0.88 0.86 1ugkA4 GLU 119 H 0.02 0.22 0.20 -0.55 8.60 8.49 1ugkA4 GLU 119 HA -0.02 0.17 1.04 -0.75 4.29 4.73 1ugkA4 GLU 119 HB2 0.03 -0.07 0.08 -0.04 2.09 2.10 1ugkA4 GLU 119 HB3 0.00 0.16 -0.01 -0.04 1.99 2.10 1ugkA4 GLU 119 HG2 0.02 0.03 0.19 -0.04 2.34 2.55 1ugkA4 GLU 119 HG3 0.04 -0.13 -0.11 -0.04 2.34 2.10 1ugkA4 LEU 120 H 0.11 0.18 0.14 -0.55 8.37 8.25 1ugkA4 LEU 120 HA 0.11 0.30 0.94 -0.75 4.35 4.94 1ugkA4 LEU 120 HB2 0.30 -0.04 0.02 -0.04 1.64 1.88 1ugkA4 LEU 120 HB3 0.24 0.10 0.16 -0.04 1.64 2.10 1ugkA4 LEU 120 HG 0.12 -0.06 -0.37 -0.04 1.64 1.29 1ugkA4 LEU 120 HD13 0.26 -0.02 -0.13 -0.04 0.93 1.00 1ugkA4 LEU 120 HD23 0.17 0.03 -0.13 -0.04 0.89 0.92 1ugkA4 SER 121 H 0.21 0.02 -0.01 -0.55 8.46 8.13 1ugkA4 SER 121 HA 0.41 0.05 0.30 -0.75 4.49 4.49 1ugkA4 SER 121 HB2 0.21 -0.05 0.10 -0.04 3.95 4.17 1ugkA4 SER 121 HB3 0.10 0.06 -0.07 -0.04 3.93 3.98 1ugkA4 GLU 122 H 0.03 -0.01 -0.62 -0.55 8.60 7.46 1ugkA4 GLU 122 HA -0.07 0.06 0.46 -0.75 4.29 3.99 1ugkA4 GLU 122 HB2 0.01 -0.00 0.02 -0.04 2.09 2.07 1ugkA4 GLU 122 HB3 -0.02 0.03 -0.08 -0.04 1.99 1.89 1ugkA4 GLU 122 HG2 -0.02 0.01 -0.00 -0.04 2.34 2.29 1ugkA4 GLU 122 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.25 1ugkA4 GLY 123 H 0.01 0.12 0.01 -0.55 8.43 8.02 1ugkA4 GLY 123 HA2 -0.04 0.04 0.34 -0.51 4.01 3.84 1ugkA4 GLY 123 HA3 -0.03 0.02 0.53 -0.51 4.01 4.02 1ugkA4 LYS 124 H 0.02 0.11 0.19 -0.55 8.42 8.19 1ugkA4 LYS 124 HA 0.08 0.34 0.96 -0.75 4.32 4.95 1ugkA4 LYS 124 HB2 0.06 -0.07 0.08 -0.04 1.87 1.89 1ugkA4 LYS 124 HB3 0.02 -0.03 0.09 -0.04 1.79 1.84 1ugkA4 LYS 124 HG2 0.02 -0.00 -0.20 -0.04 1.46 1.24 1ugkA4 LYS 124 HG3 0.06 0.11 -0.21 -0.04 1.46 1.37 1ugkA4 LYS 124 HD2 0.02 -0.01 -0.09 -0.04 1.69 1.56 1ugkA4 LYS 124 HD3 0.01 -0.02 -0.17 -0.04 1.68 1.47 1ugkA4 LYS 124 HE2 0.04 -0.00 -0.29 -0.04 2.99 2.70 1ugkA4 LYS 124 HE3 0.03 -0.03 -0.16 -0.04 2.99 2.79 1ugkA4 MET 125 H 0.04 0.40 0.33 -0.55 8.47 8.69 1ugkA4 MET 125 HA -0.01 0.14 0.88 -0.75 4.52 4.77 1ugkA4 MET 125 HB2 -0.01 0.06 0.07 -0.04 2.15 2.23 1ugkA4 MET 125 HB3 0.02 0.04 -0.16 -0.04 2.03 1.88 1ugkA4 MET 125 HG2 0.04 -0.01 0.13 -0.04 2.63 2.75 1ugkA4 MET 125 HG3 -0.03 -0.01 -0.14 -0.04 2.56 2.34 1ugkA4 MET 125 HE3 0.06 -0.02 -0.06 -0.04 2.10 2.03 1ugkA4 LEU 126 H -0.04 0.13 0.17 -0.55 8.37 8.08 1ugkA4 LEU 126 HA -0.11 0.09 0.71 -0.75 4.35 4.30 1ugkA4 LEU 126 HB2 -0.05 -0.03 0.11 -0.04 1.64 1.63 1ugkA4 LEU 126 HB3 -0.07 0.02 0.02 -0.04 1.64 1.57 1ugkA4 LEU 126 HG -0.08 -0.01 -0.03 -0.04 1.64 1.49 1ugkA4 LEU 126 HD13 -0.08 0.04 -0.01 -0.04 0.93 0.84 1ugkA4 LEU 126 HD23 -0.03 -0.02 -0.10 -0.04 0.89 0.70 1ugkA4 MET 127 H -0.31 0.83 0.54 -0.55 8.47 8.98 1ugkA4 MET 127 HA -0.14 0.13 0.87 -0.75 4.52 4.62 1ugkA4 MET 127 HB2 -1.38 0.01 -0.02 -0.04 2.15 0.72 1ugkA4 MET 127 HB3 -0.37 0.00 -0.02 -0.04 2.03 1.60 1ugkA4 MET 127 HG2 -0.14 0.28 -0.44 -0.04 2.63 2.29 1ugkA4 MET 127 HG3 -0.22 -0.04 -0.23 -0.04 2.56 2.03 1ugkA4 MET 127 HE3 0.15 -0.01 -0.11 -0.04 2.10 2.09 1ugkA4 ASN 128 H 0.04 0.26 0.21 -0.55 8.53 8.49 1ugkA4 ASN 128 HA 0.34 0.32 1.17 -0.75 4.76 5.85 1ugkA4 ASN 128 HB2 0.28 0.01 -0.08 -0.04 2.88 3.05 1ugkA4 ASN 128 HB3 0.37 -0.01 -0.01 -0.04 2.79 3.10 1ugkA4 ASN 128 HD21 0.11 0.02 -0.06 -0.04 7.03 7.06 1ugkA4 ASN 128 HD22 0.05 0.01 0.01 -0.04 7.74 7.77 1ugkA4 ARG 129 H 0.25 0.70 0.36 -0.55 8.46 9.22 1ugkA4 ARG 129 HA 0.16 0.20 1.07 -0.75 4.34 5.01 1ugkA4 ARG 129 HB2 0.20 -0.02 -0.00 -0.04 1.90 2.04 1ugkA4 ARG 129 HB3 0.10 0.11 -0.05 -0.04 1.80 1.92 1ugkA4 ARG 129 HG2 0.31 -0.01 -0.17 -0.04 1.67 1.75 1ugkA4 ARG 129 HG3 0.21 0.03 -0.06 -0.04 1.67 1.81 1ugkA4 ARG 129 HD2 0.10 0.06 0.11 -0.04 3.22 3.46 1ugkA4 ARG 129 HD3 0.11 -0.14 0.23 -0.04 3.22 3.38 1ugkA4 GLU 130 H 0.07 0.14 0.19 -0.55 8.60 8.46 1ugkA4 GLU 130 HA 0.02 0.13 0.83 -0.75 4.29 4.52 1ugkA4 GLU 130 HB2 0.03 0.04 0.08 -0.04 2.09 2.20 1ugkA4 GLU 130 HB3 0.05 -0.03 0.08 -0.04 1.99 2.05 1ugkA4 GLU 130 HG2 0.04 -0.03 0.01 -0.04 2.34 2.32 1ugkA4 GLU 130 HG3 0.02 0.03 -0.21 -0.04 2.34 2.14 1ugkA4 ILE 131 H -0.01 0.56 0.36 -0.55 8.25 8.61 1ugkA4 ILE 131 HA -0.01 0.16 0.87 -0.75 4.18 4.44 1ugkA4 ILE 131 HB -0.03 0.19 -0.07 -0.04 1.89 1.93 1ugkA4 ILE 131 HG12 -0.05 -0.04 -0.29 -0.04 1.49 1.07 1ugkA4 ILE 131 HG13 -0.04 -0.08 -0.49 -0.04 1.21 0.57 1ugkA4 ILE 131 HG23 -0.03 0.00 -0.24 -0.04 0.93 0.62 1ugkA4 ILE 131 HD13 -0.09 -0.03 -0.67 -0.04 0.88 0.06 1ugkA4 ILE 132 H -0.00 0.28 0.21 -0.55 8.25 8.19 1ugkA4 ILE 132 HA -0.00 0.13 0.76 -0.75 4.18 4.31 1ugkA4 ILE 132 HB 0.01 -0.04 0.10 -0.04 1.89 1.92 1ugkA4 ILE 132 HG12 0.02 -0.00 -0.15 -0.04 1.49 1.31 1ugkA4 ILE 132 HG13 0.01 -0.01 -0.23 -0.04 1.21 0.94 1ugkA4 ILE 132 HG23 0.01 0.03 -0.10 -0.04 0.93 0.82 1ugkA4 ILE 132 HD13 0.01 0.03 -0.43 -0.04 0.88 0.46 1ugkA4 SER 133 H 0.00 0.14 0.13 -0.55 8.46 8.18 1ugkA4 SER 133 HA -0.00 0.14 0.75 -0.75 4.49 4.62 1ugkA4 SER 133 HB2 0.00 0.00 0.14 -0.04 3.95 4.05 1ugkA4 SER 133 HB3 0.00 -0.02 0.28 -0.04 3.93 4.15 1ugkA4 GLY 134 H 0.00 0.24 0.04 -0.55 8.43 8.17 1ugkA4 GLY 134 HA2 0.02 0.02 0.37 -0.51 4.01 3.91 1ugkA4 GLY 134 HA3 0.01 0.10 0.37 -0.51 4.01 3.98 1ugkA4 PRO 135 HA 0.02 0.08 0.45 -0.51 4.44 4.48 1ugkA4 PRO 135 HB2 0.01 0.02 0.22 -0.04 2.28 2.50 1ugkA4 PRO 135 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 1ugkA4 PRO 135 HG2 0.01 0.04 0.05 -0.04 2.03 2.09 1ugkA4 PRO 135 HG3 0.03 0.01 0.02 -0.04 2.03 2.05 1ugkA4 PRO 135 HD2 0.02 0.12 0.08 -0.04 3.68 3.85 1ugkA4 PRO 135 HD3 0.03 0.08 0.12 -0.04 3.65 3.83 1ugkA4 SER 136 H 0.01 0.79 -0.16 -0.55 8.46 8.54 1ugkA4 SER 136 HA 0.01 0.01 0.46 -0.75 4.49 4.21 1ugkA4 SER 136 HB2 0.00 0.14 -0.00 -0.04 3.95 4.05 1ugkA4 SER 136 HB3 0.00 -0.04 -0.19 -0.04 3.93 3.66 1ugkA4 SER 137 H 0.01 0.30 0.16 -0.55 8.46 8.38 1ugkA4 SER 137 HA 0.00 0.08 0.48 -0.75 4.49 4.31 1ugkA4 SER 137 HB2 0.01 -0.00 -0.33 -0.04 3.95 3.58 1ugkA4 SER 137 HB3 0.01 -0.04 -0.08 -0.04 3.93 3.77 1ugkA4 GLY 138 H 0.00 0.11 0.06 -0.55 8.43 8.06 1ugkA4 GLY 138 HA2 0.00 0.05 0.19 -0.51 4.01 3.75 1ugkA4 GLY 138 HA3 0.00 0.23 0.67 -0.51 4.01 4.40