============================================================================= 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 -8.260 -5.590 -6.480 -99.200 -91.000 PHE 13 1.000 -0.036 -5.366 -3.162 -99.200 -91.000 TYR 17 0.840 14.837 -0.552 -6.632 -99.200 -91.000 PHE 19 1.000 14.456 -2.293 -11.039 -99.200 -91.000 PHE 24 1.000 9.405 -0.588 -2.131 -99.200 -91.000 TYR 47 0.840 -7.597 4.774 7.083 -99.200 -91.000 HIS 58 0.900 11.495 5.459 4.570 -99.200 -91.000 PHE 73 1.000 -7.450 3.737 -0.968 -99.200 -91.000 PHE 77 1.000 1.971 6.398 -0.563 -99.200 -91.000 PHE 79 1.000 8.455 4.877 0.064 -99.200 -91.000 TYR 80 0.840 14.554 8.802 -4.653 -99.200 -91.000 TYR 84 0.840 16.826 -4.731 -7.200 -99.200 -91.000 HIS 93 0.900 0.501 -4.779 8.505 -99.200 -91.000 PHE 94 1.000 0.097 -3.256 0.691 -99.200 -91.000 PHE 99 1.000 -12.214 10.010 10.207 -99.200 -91.000 PHE 102 1.000 -17.450 9.939 19.308 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ugkA8 GLY 1 HA2 -0.00 -0.05 0.16 -0.51 4.01 3.61 1ugkA8 GLY 1 HA3 -0.00 -0.06 0.13 -0.51 4.01 3.57 1ugkA8 SER 2 H 0.00 0.12 -0.01 -0.55 8.46 8.03 1ugkA8 SER 2 HA 0.00 0.11 0.59 -0.75 4.49 4.44 1ugkA8 SER 2 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 1ugkA8 SER 2 HB3 -0.00 0.16 -0.01 -0.04 3.93 4.03 1ugkA8 SER 3 H 0.00 0.37 0.20 -0.55 8.46 8.49 1ugkA8 SER 3 HA 0.00 0.08 0.46 -0.75 4.49 4.28 1ugkA8 SER 3 HB2 0.00 -0.10 -0.33 -0.04 3.95 3.49 1ugkA8 SER 3 HB3 0.00 0.08 -0.02 -0.04 3.93 3.95 1ugkA8 GLY 4 H 0.00 0.15 0.21 -0.55 8.43 8.26 1ugkA8 GLY 4 HA2 0.00 0.22 0.96 -0.51 4.01 4.69 1ugkA8 GLY 4 HA3 0.00 0.01 0.33 -0.51 4.01 3.85 1ugkA8 SER 5 H 0.00 0.31 0.13 -0.55 8.46 8.36 1ugkA8 SER 5 HA 0.00 0.03 0.70 -0.75 4.49 4.47 1ugkA8 SER 5 HB2 0.00 0.04 -0.27 -0.04 3.95 3.68 1ugkA8 SER 5 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 1ugkA8 SER 6 H 0.01 0.05 0.09 -0.55 8.46 8.06 1ugkA8 SER 6 HA 0.01 -0.02 0.38 -0.75 4.49 4.10 1ugkA8 SER 6 HB2 0.00 0.09 -0.40 -0.04 3.95 3.61 1ugkA8 SER 6 HB3 0.00 0.16 0.10 -0.04 3.93 4.15 1ugkA8 GLY 7 H 0.01 0.12 0.19 -0.55 8.43 8.20 1ugkA8 GLY 7 HA2 0.00 0.14 0.89 -0.51 4.01 4.54 1ugkA8 GLY 7 HA3 0.01 -0.02 0.29 -0.51 4.01 3.77 1ugkA8 LEU 8 H -0.00 0.28 0.24 -0.55 8.37 8.34 1ugkA8 LEU 8 HA -0.00 0.07 0.60 -0.75 4.35 4.26 1ugkA8 LEU 8 HB2 -0.01 0.13 0.21 -0.04 1.64 1.93 1ugkA8 LEU 8 HB3 -0.02 -0.01 0.10 -0.04 1.64 1.67 1ugkA8 LEU 8 HG -0.01 0.12 -0.15 -0.04 1.64 1.56 1ugkA8 LEU 8 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 1ugkA8 LEU 8 HD23 -0.00 0.03 -0.06 -0.04 0.89 0.81 1ugkA8 GLY 9 H -0.02 0.11 0.28 -0.55 8.43 8.25 1ugkA8 GLY 9 HA2 -0.02 0.04 0.78 -0.51 4.01 4.30 1ugkA8 GLY 9 HA3 -0.04 0.01 0.33 -0.51 4.01 3.80 1ugkA8 THR 10 H -0.12 1.14 0.51 -0.55 8.28 9.26 1ugkA8 THR 10 HA -0.09 0.20 1.18 -0.75 4.39 4.92 1ugkA8 THR 10 HB -0.13 -0.02 0.10 -0.04 4.32 4.23 1ugkA8 THR 10 HG23 -0.00 0.03 0.00 -0.04 1.22 1.21 1ugkA8 LEU 11 H -0.17 0.76 0.48 -0.55 8.37 8.90 1ugkA8 LEU 11 HA -0.42 0.18 1.07 -0.75 4.35 4.43 1ugkA8 LEU 11 HB2 -0.16 0.02 -0.12 -0.04 1.64 1.35 1ugkA8 LEU 11 HB3 -0.09 0.02 -0.04 -0.04 1.64 1.50 1ugkA8 LEU 11 HG -0.03 -0.05 -0.45 -0.04 1.64 1.07 1ugkA8 LEU 11 HD13 -0.21 0.05 -0.17 -0.04 0.93 0.56 1ugkA8 LEU 11 HD23 -0.70 -0.02 -0.22 -0.04 0.89 -0.09 1ugkA8 PHE 12 H -0.08 0.51 0.28 -0.55 8.34 8.50 1ugkA8 PHE 12 HA 0.10 0.28 1.20 -0.75 4.62 5.44 1ugkA8 PHE 12 HB2 0.04 -0.06 0.21 -0.04 3.15 3.30 1ugkA8 PHE 12 HB3 0.02 -0.01 0.09 -0.04 3.06 3.11 1ugkA8 PHE 12 HD2 0.01 0.03 -0.10 -0.04 7.28 7.19 1ugkA8 PHE 12 HE2 0.01 -0.00 -0.13 -0.04 7.38 7.21 1ugkA8 PHE 12 HZ 0.01 0.01 -0.09 -0.04 7.32 7.21 1ugkA8 PHE 13 H -0.01 0.88 0.46 -0.55 8.34 9.12 1ugkA8 PHE 13 HA 0.04 -0.10 0.64 -0.75 4.62 4.45 1ugkA8 PHE 13 HB2 -0.01 0.16 0.06 -0.04 3.15 3.32 1ugkA8 PHE 13 HB3 -0.21 0.07 -0.19 -0.04 3.06 2.68 1ugkA8 PHE 13 HD2 0.05 -0.07 -0.43 -0.04 7.28 6.79 1ugkA8 PHE 13 HE2 0.21 -0.01 -0.36 -0.04 7.38 7.18 1ugkA8 PHE 13 HZ 0.26 0.05 -0.22 -0.04 7.32 7.38 1ugkA8 SER 14 H 0.17 0.60 0.28 -0.55 8.46 8.97 1ugkA8 SER 14 HA -0.06 0.25 1.15 -0.75 4.49 5.07 1ugkA8 SER 14 HB2 0.05 -0.02 -0.08 -0.04 3.95 3.86 1ugkA8 SER 14 HB3 0.00 0.05 -0.30 -0.04 3.93 3.65 1ugkA8 LEU 15 H 0.13 0.26 0.22 -0.55 8.37 8.42 1ugkA8 LEU 15 HA 0.28 0.05 0.72 -0.75 4.35 4.64 1ugkA8 LEU 15 HB2 0.23 0.02 0.13 -0.04 1.64 1.98 1ugkA8 LEU 15 HB3 0.40 -0.01 0.01 -0.04 1.64 2.00 1ugkA8 LEU 15 HG 0.44 -0.01 -0.04 -0.04 1.64 1.99 1ugkA8 LEU 15 HD13 0.51 -0.02 -0.17 -0.04 0.93 1.21 1ugkA8 LEU 15 HD23 0.38 0.02 -0.07 -0.04 0.89 1.17 1ugkA8 GLU 16 H 0.22 0.83 0.45 -0.55 8.60 9.56 1ugkA8 GLU 16 HA 0.21 0.15 0.83 -0.75 4.29 4.73 1ugkA8 GLU 16 HB2 0.11 0.05 -0.13 -0.04 2.09 2.07 1ugkA8 GLU 16 HB3 0.07 -0.01 0.03 -0.04 1.99 2.04 1ugkA8 GLU 16 HG2 0.04 -0.07 -0.24 -0.04 2.34 2.03 1ugkA8 GLU 16 HG3 0.13 0.03 -0.24 -0.04 2.34 2.23 1ugkA8 TYR 17 H 0.25 0.28 0.13 -0.55 8.29 8.40 1ugkA8 TYR 17 HA 0.04 0.04 1.09 -0.75 4.56 4.98 1ugkA8 TYR 17 HB2 -0.13 -0.02 0.05 -0.04 3.06 2.92 1ugkA8 TYR 17 HB3 -1.11 0.02 0.16 -0.04 2.98 2.00 1ugkA8 TYR 17 HD2 -1.21 -0.09 -0.07 -0.04 7.15 5.73 1ugkA8 TYR 17 HE2 -0.18 -0.03 -0.16 -0.04 6.85 6.44 1ugkA8 ASN 18 H -0.43 0.34 -0.06 -0.55 8.53 7.83 1ugkA8 ASN 18 HA -0.09 0.13 0.37 -0.75 4.76 4.42 1ugkA8 ASN 18 HB2 -0.27 0.06 -0.08 -0.04 2.88 2.55 1ugkA8 ASN 18 HB3 -0.37 -0.06 0.04 -0.04 2.79 2.36 1ugkA8 ASN 18 HD21 -0.17 0.02 -0.09 -0.04 7.03 6.75 1ugkA8 ASN 18 HD22 0.01 0.06 -0.06 -0.04 7.74 7.70 1ugkA8 PHE 19 H 0.03 0.93 0.09 -0.55 8.34 8.84 1ugkA8 PHE 19 HA 0.07 0.02 0.29 -0.75 4.62 4.24 1ugkA8 PHE 19 HB2 0.03 -0.03 0.16 -0.04 3.15 3.27 1ugkA8 PHE 19 HB3 0.01 0.04 -0.01 -0.04 3.06 3.07 1ugkA8 PHE 19 HD2 -0.03 0.02 0.10 -0.04 7.28 7.33 1ugkA8 PHE 19 HE2 -0.33 0.02 -0.00 -0.04 7.38 7.03 1ugkA8 PHE 19 HZ 0.14 -0.16 -0.45 -0.04 7.32 6.80 1ugkA8 GLU 20 H 0.13 0.09 -0.26 -0.55 8.60 8.01 1ugkA8 GLU 20 HA 0.07 0.08 0.34 -0.75 4.29 4.02 1ugkA8 GLU 20 HB2 0.06 0.00 0.07 -0.04 2.09 2.18 1ugkA8 GLU 20 HB3 0.04 -0.04 -0.01 -0.04 1.99 1.93 1ugkA8 GLU 20 HG2 0.03 0.00 -0.10 -0.04 2.34 2.23 1ugkA8 GLU 20 HG3 0.04 0.04 0.03 -0.04 2.34 2.41 1ugkA8 ARG 21 H -0.02 0.24 -0.31 -0.55 8.46 7.82 1ugkA8 ARG 21 HA 0.06 0.23 0.91 -0.75 4.34 4.80 1ugkA8 ARG 21 HB2 0.13 -0.06 -0.01 -0.04 1.90 1.92 1ugkA8 ARG 21 HB3 0.26 0.00 0.10 -0.04 1.80 2.12 1ugkA8 ARG 21 HG2 0.07 0.08 -0.15 -0.04 1.67 1.62 1ugkA8 ARG 21 HG3 0.05 -0.13 -0.21 -0.04 1.67 1.33 1ugkA8 ARG 21 HD2 0.07 -0.02 -0.07 -0.04 3.22 3.16 1ugkA8 ARG 21 HD3 0.24 -0.02 -0.05 -0.04 3.22 3.34 1ugkA8 LYS 22 H -0.02 0.48 -0.35 -0.55 8.42 7.97 1ugkA8 LYS 22 HA -0.17 -0.09 0.23 -0.75 4.32 3.53 1ugkA8 LYS 22 HB2 0.07 0.01 -0.23 -0.04 1.87 1.68 1ugkA8 LYS 22 HB3 0.12 -0.03 0.15 -0.04 1.79 1.98 1ugkA8 LYS 22 HG2 0.15 0.04 0.09 -0.04 1.46 1.70 1ugkA8 LYS 22 HG3 0.09 0.03 -0.01 -0.04 1.46 1.53 1ugkA8 LYS 22 HD2 0.13 -0.02 -0.02 -0.04 1.69 1.74 1ugkA8 LYS 22 HD3 0.23 -0.05 -0.06 -0.04 1.68 1.76 1ugkA8 LYS 22 HE2 0.05 -0.05 -0.02 -0.04 2.99 2.94 1ugkA8 LYS 22 HE3 0.09 0.05 -0.00 -0.04 2.99 3.08 1ugkA8 ALA 23 H -0.79 0.11 -0.28 -0.55 8.40 6.89 1ugkA8 ALA 23 HA -0.30 0.19 0.98 -0.75 4.34 4.45 1ugkA8 ALA 23 HB3 -0.79 -0.01 -0.15 -0.04 1.41 0.43 1ugkA8 PHE 24 H -0.03 0.77 0.41 -0.55 8.34 8.93 1ugkA8 PHE 24 HA -0.00 0.10 1.08 -0.75 4.62 5.04 1ugkA8 PHE 24 HB2 0.22 -0.04 -0.00 -0.04 3.15 3.29 1ugkA8 PHE 24 HB3 0.28 0.02 0.17 -0.04 3.06 3.49 1ugkA8 PHE 24 HD2 0.17 -0.02 -0.03 -0.04 7.28 7.35 1ugkA8 PHE 24 HE2 0.12 -0.02 -0.12 -0.04 7.38 7.32 1ugkA8 PHE 24 HZ 0.15 -0.01 -0.10 -0.04 7.32 7.32 1ugkA8 VAL 25 H 0.19 0.63 0.46 -0.55 8.24 8.97 1ugkA8 VAL 25 HA -0.31 0.41 1.10 -0.75 4.13 4.57 1ugkA8 VAL 25 HB -0.04 0.03 0.10 -0.04 2.12 2.17 1ugkA8 VAL 25 HG13 -0.15 0.00 -0.24 -0.04 0.97 0.54 1ugkA8 VAL 25 HG23 -0.17 -0.05 -0.33 -0.04 0.95 0.36 1ugkA8 VAL 26 H -0.16 0.57 0.20 -0.55 8.24 8.31 1ugkA8 VAL 26 HA 0.06 0.11 0.98 -0.75 4.13 4.53 1ugkA8 VAL 26 HB 0.19 0.01 0.13 -0.04 2.12 2.41 1ugkA8 VAL 26 HG13 0.31 -0.01 -0.22 -0.04 0.97 1.02 1ugkA8 VAL 26 HG23 -0.65 -0.01 -0.24 -0.04 0.95 0.01 1ugkA8 ASN 27 H 0.11 0.41 0.13 -0.55 8.53 8.64 1ugkA8 ASN 27 HA -0.02 0.20 0.73 -0.75 4.76 4.92 1ugkA8 ASN 27 HB2 0.01 -0.05 0.04 -0.04 2.88 2.85 1ugkA8 ASN 27 HB3 0.08 0.24 0.28 -0.04 2.79 3.35 1ugkA8 ASN 27 HD21 -0.02 0.66 0.04 -0.04 7.03 7.66 1ugkA8 ASN 27 HD22 0.02 -0.09 -0.38 -0.04 7.74 7.25 1ugkA8 ILE 28 H 0.04 0.38 0.07 -0.55 8.25 8.19 1ugkA8 ILE 28 HA 0.11 0.06 0.79 -0.75 4.18 4.39 1ugkA8 ILE 28 HB 0.15 -0.07 0.11 -0.04 1.89 2.04 1ugkA8 ILE 28 HG12 0.09 -0.00 -0.24 -0.04 1.49 1.30 1ugkA8 ILE 28 HG13 0.29 0.09 -0.26 -0.04 1.21 1.30 1ugkA8 ILE 28 HG23 0.03 0.01 -0.12 -0.04 0.93 0.82 1ugkA8 ILE 28 HD13 0.31 -0.01 -0.17 -0.04 0.88 0.97 1ugkA8 LYS 29 H 0.17 0.18 0.30 -0.55 8.42 8.51 1ugkA8 LYS 29 HA 0.10 0.02 0.39 -0.75 4.32 4.07 1ugkA8 LYS 29 HB2 0.14 -0.07 -0.10 -0.04 1.87 1.79 1ugkA8 LYS 29 HB3 0.24 0.13 0.03 -0.04 1.79 2.15 1ugkA8 LYS 29 HG2 0.12 -0.07 0.07 -0.04 1.46 1.54 1ugkA8 LYS 29 HG3 0.07 0.03 0.04 -0.04 1.46 1.55 1ugkA8 LYS 29 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 1ugkA8 LYS 29 HD3 0.05 -0.02 -0.09 -0.04 1.68 1.57 1ugkA8 LYS 29 HE2 -0.07 0.00 -0.05 -0.04 2.99 2.83 1ugkA8 LYS 29 HE3 -0.05 -0.00 -0.03 -0.04 2.99 2.86 1ugkA8 GLU 30 H 0.20 0.10 0.18 -0.55 8.60 8.54 1ugkA8 GLU 30 HA -0.03 0.12 1.11 -0.75 4.29 4.74 1ugkA8 GLU 30 HB2 -0.12 0.36 0.19 -0.04 2.09 2.49 1ugkA8 GLU 30 HB3 -0.03 -0.11 0.06 -0.04 1.99 1.86 1ugkA8 GLU 30 HG2 0.24 -0.11 0.01 -0.04 2.34 2.44 1ugkA8 GLU 30 HG3 0.24 0.04 -0.36 -0.04 2.34 2.22 1ugkA8 ALA 31 H -0.12 0.65 0.28 -0.55 8.40 8.67 1ugkA8 ALA 31 HA -0.32 0.12 1.06 -0.75 4.34 4.46 1ugkA8 ALA 31 HB3 0.02 0.02 -0.01 -0.04 1.41 1.38 1ugkA8 ARG 32 H -0.33 0.53 0.26 -0.55 8.46 8.37 1ugkA8 ARG 32 HA -0.02 0.19 1.03 -0.75 4.34 4.79 1ugkA8 ARG 32 HB2 0.16 -0.02 -0.01 -0.04 1.90 1.99 1ugkA8 ARG 32 HB3 0.07 0.01 -0.05 -0.04 1.80 1.79 1ugkA8 ARG 32 HG2 0.04 0.06 0.08 -0.04 1.67 1.80 1ugkA8 ARG 32 HG3 0.15 -0.01 -0.18 -0.04 1.67 1.59 1ugkA8 ARG 32 HD2 0.11 -0.01 -0.04 -0.04 3.22 3.23 1ugkA8 ARG 32 HD3 0.05 -0.01 -0.00 -0.04 3.22 3.21 1ugkA8 GLY 33 H -0.01 0.10 0.16 -0.55 8.43 8.13 1ugkA8 GLY 33 HA2 -0.00 0.04 0.33 -0.51 4.01 3.87 1ugkA8 GLY 33 HA3 -0.02 0.07 1.05 -0.51 4.01 4.60 1ugkA8 LEU 34 H -0.01 0.03 0.08 -0.55 8.37 7.92 1ugkA8 LEU 34 HA -0.01 0.22 0.75 -0.75 4.35 4.55 1ugkA8 LEU 34 HB2 0.01 0.11 0.21 -0.04 1.64 1.92 1ugkA8 LEU 34 HB3 0.01 -0.01 -0.04 -0.04 1.64 1.55 1ugkA8 LEU 34 HG -0.01 0.04 -0.02 -0.04 1.64 1.60 1ugkA8 LEU 34 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.84 1ugkA8 LEU 34 HD23 -0.03 -0.01 -0.57 -0.04 0.89 0.24 1ugkA8 PRO 35 HA 0.01 -0.03 0.54 -0.51 4.44 4.44 1ugkA8 PRO 35 HB2 0.01 0.11 0.01 -0.04 2.28 2.37 1ugkA8 PRO 35 HB3 0.00 0.01 0.07 -0.04 2.02 2.07 1ugkA8 PRO 35 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 1ugkA8 PRO 35 HG3 -0.00 0.09 0.09 -0.04 2.03 2.16 1ugkA8 PRO 35 HD2 -0.00 0.02 0.17 -0.04 3.68 3.82 1ugkA8 PRO 35 HD3 -0.01 0.41 0.22 -0.04 3.65 4.23 1ugkA8 ALA 36 H 0.01 0.06 0.12 -0.55 8.40 8.05 1ugkA8 ALA 36 HA 0.02 -0.05 0.12 -0.75 4.34 3.68 1ugkA8 ALA 36 HB3 0.02 0.03 -0.05 -0.04 1.41 1.37 1ugkA8 MET 37 H 0.03 -0.01 0.13 -0.55 8.47 8.07 1ugkA8 MET 37 HA 0.03 0.31 0.98 -0.75 4.52 5.08 1ugkA8 MET 37 HB2 0.05 -0.10 0.13 -0.04 2.15 2.19 1ugkA8 MET 37 HB3 0.05 -0.03 -0.00 -0.04 2.03 2.00 1ugkA8 MET 37 HG2 0.03 0.16 -0.26 -0.04 2.63 2.53 1ugkA8 MET 37 HG3 0.05 -0.08 -0.05 -0.04 2.56 2.45 1ugkA8 MET 37 HE3 0.01 0.01 -0.10 -0.04 2.10 1.97 1ugkA8 ASP 38 H 0.04 0.06 0.24 -0.55 8.40 8.19 1ugkA8 ASP 38 HA 0.03 0.32 0.96 -0.75 4.63 5.20 1ugkA8 ASP 38 HB2 0.04 0.04 0.15 -0.04 2.71 2.90 1ugkA8 ASP 38 HB3 0.03 -0.27 0.23 -0.04 2.70 2.65 1ugkA8 GLU 39 H 0.03 0.15 0.19 -0.55 8.60 8.42 1ugkA8 GLU 39 HA 0.02 0.23 0.90 -0.75 4.29 4.69 1ugkA8 GLU 39 HB2 0.01 0.06 0.10 -0.04 2.09 2.22 1ugkA8 GLU 39 HB3 0.02 0.07 -0.00 -0.04 1.99 2.03 1ugkA8 GLU 39 HG2 0.02 0.01 0.06 -0.04 2.34 2.38 1ugkA8 GLU 39 HG3 0.02 -0.04 0.01 -0.04 2.34 2.29 1ugkA8 GLN 40 H 0.02 -0.03 0.03 -0.55 8.47 7.95 1ugkA8 GLN 40 HA 0.02 0.10 0.35 -0.75 4.36 4.08 1ugkA8 GLN 40 HB2 0.02 -0.14 0.12 -0.04 2.15 2.11 1ugkA8 GLN 40 HB3 0.02 0.10 0.04 -0.04 2.02 2.13 1ugkA8 GLN 40 HG2 0.02 0.01 0.11 -0.04 2.40 2.50 1ugkA8 GLN 40 HG3 0.03 -0.04 0.10 -0.04 2.39 2.44 1ugkA8 GLN 40 HE21 0.03 -0.02 0.04 -0.04 6.97 6.98 1ugkA8 GLN 40 HE22 0.02 0.04 0.02 -0.04 7.69 7.73 1ugkA8 SER 41 H 0.02 0.03 -0.14 -0.55 8.46 7.82 1ugkA8 SER 41 HA 0.01 0.33 0.90 -0.75 4.49 4.98 1ugkA8 SER 41 HB2 0.01 -0.07 -0.06 -0.04 3.95 3.79 1ugkA8 SER 41 HB3 0.01 0.00 0.07 -0.04 3.93 3.97 1ugkA8 MET 42 H 0.01 0.15 -0.53 -0.55 8.47 7.56 1ugkA8 MET 42 HA 0.01 0.11 0.31 -0.75 4.52 4.20 1ugkA8 MET 42 HB2 0.01 -0.00 -0.28 -0.04 2.15 1.83 1ugkA8 MET 42 HB3 0.01 0.04 0.25 -0.04 2.03 2.28 1ugkA8 MET 42 HG2 0.01 0.03 0.03 -0.04 2.63 2.66 1ugkA8 MET 42 HG3 0.01 -0.00 0.03 -0.04 2.56 2.55 1ugkA8 MET 42 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 1ugkA8 THR 43 H 0.02 0.15 -0.02 -0.55 8.28 7.88 1ugkA8 THR 43 HA 0.02 0.12 0.41 -0.75 4.39 4.18 1ugkA8 THR 43 HB 0.01 0.38 -0.19 -0.04 4.32 4.47 1ugkA8 THR 43 HG23 0.01 -0.04 -0.22 -0.04 1.22 0.93 1ugkA8 SER 44 H 0.03 0.25 0.14 -0.55 8.46 8.34 1ugkA8 SER 44 HA 0.05 0.08 0.49 -0.75 4.49 4.36 1ugkA8 SER 44 HB2 0.08 0.03 0.02 -0.04 3.95 4.04 1ugkA8 SER 44 HB3 0.06 -0.05 0.12 -0.04 3.93 4.02 1ugkA8 ASP 45 H 0.11 0.12 0.06 -0.55 8.40 8.15 1ugkA8 ASP 45 HA 0.08 0.40 1.04 -0.75 4.63 5.40 1ugkA8 ASP 45 HB2 0.06 -0.10 0.28 -0.04 2.71 2.92 1ugkA8 ASP 45 HB3 0.01 0.40 0.06 -0.04 2.70 3.12 1ugkA8 PRO 46 HA 0.17 0.05 0.66 -0.51 4.44 4.81 1ugkA8 PRO 46 HB2 0.08 0.00 -0.03 -0.04 2.28 2.30 1ugkA8 PRO 46 HB3 0.04 -0.00 -0.06 -0.04 2.02 1.95 1ugkA8 PRO 46 HG2 0.09 0.11 -0.05 -0.04 2.03 2.14 1ugkA8 PRO 46 HG3 0.05 -0.01 -0.11 -0.04 2.03 1.93 1ugkA8 PRO 46 HD2 0.10 0.26 0.01 -0.04 3.68 4.01 1ugkA8 PRO 46 HD3 0.08 -0.17 -0.84 -0.04 3.65 2.68 1ugkA8 TYR 47 H -0.15 0.51 0.26 -0.55 8.29 8.36 1ugkA8 TYR 47 HA 0.05 -0.02 0.45 -0.75 4.56 4.29 1ugkA8 TYR 47 HB2 -0.14 0.29 0.01 -0.04 3.06 3.18 1ugkA8 TYR 47 HB3 0.07 0.17 -0.15 -0.04 2.98 3.03 1ugkA8 TYR 47 HD2 0.02 0.07 -0.34 -0.04 7.15 6.86 1ugkA8 TYR 47 HE2 0.07 -0.07 -0.47 -0.04 6.85 6.34 1ugkA8 ILE 48 H -0.59 0.14 0.16 -0.55 8.25 7.40 1ugkA8 ILE 48 HA -0.14 0.24 0.66 -0.75 4.18 4.19 1ugkA8 ILE 48 HB -0.21 -0.02 -0.01 -0.04 1.89 1.61 1ugkA8 ILE 48 HG12 -0.02 0.02 -0.22 -0.04 1.49 1.23 1ugkA8 ILE 48 HG13 0.07 0.00 -0.05 -0.04 1.21 1.19 1ugkA8 ILE 48 HG23 -0.04 -0.03 -0.22 -0.04 0.93 0.61 1ugkA8 ILE 48 HD13 -0.02 0.01 -0.19 -0.04 0.88 0.64 1ugkA8 LYS 49 H -0.05 0.16 0.25 -0.55 8.42 8.23 1ugkA8 LYS 49 HA 0.04 0.08 1.09 -0.75 4.32 4.77 1ugkA8 LYS 49 HB2 -0.00 0.00 0.25 -0.04 1.87 2.08 1ugkA8 LYS 49 HB3 0.03 0.08 0.02 -0.04 1.79 1.88 1ugkA8 LYS 49 HG2 0.14 -0.02 -0.01 -0.04 1.46 1.52 1ugkA8 LYS 49 HG3 0.31 0.05 -0.17 -0.04 1.46 1.62 1ugkA8 LYS 49 HD2 0.14 -0.01 -0.03 -0.04 1.69 1.75 1ugkA8 LYS 49 HD3 0.09 0.01 -0.04 -0.04 1.68 1.70 1ugkA8 LYS 49 HE2 0.22 -0.00 -0.09 -0.04 2.99 3.07 1ugkA8 LYS 49 HE3 0.30 -0.01 -0.08 -0.04 2.99 3.16 1ugkA8 MET 50 H -0.04 0.62 0.55 -0.55 8.47 9.05 1ugkA8 MET 50 HA 0.00 0.16 0.82 -0.75 4.52 4.75 1ugkA8 MET 50 HB2 0.03 -0.06 -0.03 -0.04 2.15 2.04 1ugkA8 MET 50 HB3 -0.17 -0.03 0.04 -0.04 2.03 1.82 1ugkA8 MET 50 HG2 -0.01 -0.10 -0.02 -0.04 2.63 2.46 1ugkA8 MET 50 HG3 0.30 -0.02 -0.10 -0.04 2.56 2.69 1ugkA8 MET 50 HE3 0.08 0.01 -0.13 -0.04 2.10 2.02 1ugkA8 THR 51 H -0.13 0.07 0.22 -0.55 8.28 7.89 1ugkA8 THR 51 HA -0.08 0.15 0.58 -0.75 4.39 4.29 1ugkA8 THR 51 HB 0.01 -0.02 0.03 -0.04 4.32 4.29 1ugkA8 THR 51 HG23 -0.06 0.01 -0.20 -0.04 1.22 0.94 1ugkA8 ILE 52 H -0.10 0.31 -0.09 -0.55 8.25 7.83 1ugkA8 ILE 52 HA -0.02 0.15 0.71 -0.75 4.18 4.26 1ugkA8 ILE 52 HB -0.09 -0.13 0.17 -0.04 1.89 1.79 1ugkA8 ILE 52 HG12 -0.04 -0.01 -0.11 -0.04 1.49 1.29 1ugkA8 ILE 52 HG13 -0.28 0.22 -0.01 -0.04 1.21 1.10 1ugkA8 ILE 52 HG23 0.03 0.02 -0.09 -0.04 0.93 0.85 1ugkA8 ILE 52 HD13 -0.57 -0.00 -0.05 -0.04 0.88 0.22 1ugkA8 LEU 53 H -0.05 1.07 0.35 -0.55 8.37 9.19 1ugkA8 LEU 53 HA -0.07 0.03 0.26 -0.75 4.35 3.81 1ugkA8 LEU 53 HB2 -0.07 0.14 0.02 -0.04 1.64 1.69 1ugkA8 LEU 53 HB3 -0.07 0.01 -0.01 -0.04 1.64 1.52 1ugkA8 LEU 53 HG -0.14 -0.00 -0.09 -0.04 1.64 1.37 1ugkA8 LEU 53 HD13 -0.10 0.02 -0.16 -0.04 0.93 0.65 1ugkA8 LEU 53 HD23 -0.05 -0.07 -0.24 -0.04 0.89 0.49 1ugkA8 PRO 54 HA -0.07 0.05 0.30 -0.51 4.44 4.22 1ugkA8 PRO 54 HB2 -0.05 0.05 -0.05 -0.04 2.28 2.19 1ugkA8 PRO 54 HB3 -0.05 0.03 0.05 -0.04 2.02 2.00 1ugkA8 PRO 54 HG2 -0.04 0.01 0.08 -0.04 2.03 2.03 1ugkA8 PRO 54 HG3 -0.04 0.05 0.07 -0.04 2.03 2.07 1ugkA8 PRO 54 HD2 -0.05 0.06 0.32 -0.04 3.68 3.98 1ugkA8 PRO 54 HD3 -0.05 0.27 0.28 -0.04 3.65 4.11 1ugkA8 GLU 55 H -0.06 0.20 -0.11 -0.55 8.60 8.09 1ugkA8 GLU 55 HA -0.07 0.04 0.35 -0.75 4.29 3.85 1ugkA8 GLU 55 HB2 -0.08 0.20 0.11 -0.04 2.09 2.28 1ugkA8 GLU 55 HB3 -0.15 -0.30 0.09 -0.04 1.99 1.59 1ugkA8 GLU 55 HG2 -0.09 0.01 0.06 -0.04 2.34 2.28 1ugkA8 GLU 55 HG3 -0.06 0.05 0.05 -0.04 2.34 2.33 1ugkA8 LYS 56 H -0.09 1.06 -0.14 -0.55 8.42 8.70 1ugkA8 LYS 56 HA -0.08 -0.12 -0.02 -0.75 4.32 3.34 1ugkA8 LYS 56 HB2 -0.08 0.21 -0.28 -0.04 1.87 1.69 1ugkA8 LYS 56 HB3 -0.07 0.14 0.19 -0.04 1.79 2.01 1ugkA8 LYS 56 HG2 -0.06 -0.03 0.10 -0.04 1.46 1.43 1ugkA8 LYS 56 HG3 -0.07 -0.07 -0.05 -0.04 1.46 1.22 1ugkA8 LYS 56 HD2 -0.06 0.06 -0.00 -0.04 1.69 1.64 1ugkA8 LYS 56 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.57 1ugkA8 LYS 56 HE2 -0.09 -0.03 -0.04 -0.04 2.99 2.78 1ugkA8 LYS 56 HE3 -0.10 0.01 -0.04 -0.04 2.99 2.83 1ugkA8 LYS 57 H -0.15 -0.04 -0.60 -0.55 8.42 7.07 1ugkA8 LYS 57 HA -0.11 0.18 0.51 -0.75 4.32 4.15 1ugkA8 LYS 57 HB2 -0.16 0.08 0.02 -0.04 1.87 1.77 1ugkA8 LYS 57 HB3 -0.30 -0.07 0.06 -0.04 1.79 1.44 1ugkA8 LYS 57 HG2 -0.36 0.01 -0.03 -0.04 1.46 1.04 1ugkA8 LYS 57 HG3 -0.72 -0.04 -0.18 -0.04 1.46 0.48 1ugkA8 LYS 57 HD2 -0.04 -0.02 -0.13 -0.04 1.69 1.46 1ugkA8 LYS 57 HD3 -0.08 0.03 -0.05 -0.04 1.68 1.53 1ugkA8 LYS 57 HE2 -0.08 0.03 0.01 -0.04 2.99 2.92 1ugkA8 LYS 57 HE3 -0.07 -0.01 -0.01 -0.04 2.99 2.86 1ugkA8 HIS 58 H -0.35 0.05 -0.01 -0.55 8.41 7.56 1ugkA8 HIS 58 HA -0.08 0.14 0.39 -0.75 4.63 4.33 1ugkA8 HIS 58 HB2 -0.39 -0.09 0.16 -0.04 3.26 2.90 1ugkA8 HIS 58 HB3 -0.50 0.06 0.04 -0.04 3.20 2.76 1ugkA8 HIS 58 HD2 -0.15 -0.03 -0.01 -0.04 6.97 6.73 1ugkA8 HIS 58 HE1 0.06 0.04 0.00 -0.04 7.75 7.81 1ugkA8 LYS 59 H -0.02 0.63 0.38 -0.55 8.42 8.85 1ugkA8 LYS 59 HA -0.08 0.06 0.76 -0.75 4.32 4.31 1ugkA8 LYS 59 HB2 -0.04 0.21 0.07 -0.04 1.87 2.08 1ugkA8 LYS 59 HB3 -0.03 -0.06 0.09 -0.04 1.79 1.74 1ugkA8 LYS 59 HG2 -0.04 0.15 0.07 -0.04 1.46 1.60 1ugkA8 LYS 59 HG3 -0.04 -0.11 0.03 -0.04 1.46 1.30 1ugkA8 LYS 59 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 1ugkA8 LYS 59 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 1ugkA8 LYS 59 HE2 -0.04 0.25 0.08 -0.04 2.99 3.25 1ugkA8 LYS 59 HE3 -0.02 -0.03 0.06 -0.04 2.99 2.95 1ugkA8 VAL 60 H -0.15 0.52 0.18 -0.55 8.24 8.24 1ugkA8 VAL 60 HA -0.17 0.16 0.82 -0.75 4.13 4.18 1ugkA8 VAL 60 HB -1.08 0.02 -0.01 -0.04 2.12 1.01 1ugkA8 VAL 60 HG13 -0.09 0.00 -0.32 -0.04 0.97 0.52 1ugkA8 VAL 60 HG23 -0.52 -0.01 -0.13 -0.04 0.95 0.24 1ugkA8 LYS 61 H -0.13 0.25 0.20 -0.55 8.42 8.18 1ugkA8 LYS 61 HA -0.04 0.06 1.10 -0.75 4.32 4.68 1ugkA8 LYS 61 HB2 0.06 0.13 0.02 -0.04 1.87 2.04 1ugkA8 LYS 61 HB3 0.01 0.00 -0.10 -0.04 1.79 1.66 1ugkA8 LYS 61 HG2 -0.04 -0.07 0.04 -0.04 1.46 1.35 1ugkA8 LYS 61 HG3 -0.06 0.03 -0.28 -0.04 1.46 1.11 1ugkA8 LYS 61 HD2 -0.09 -0.01 -0.09 -0.04 1.69 1.46 1ugkA8 LYS 61 HD3 -0.06 0.04 -0.11 -0.04 1.68 1.51 1ugkA8 LYS 61 HE2 0.00 0.02 -0.08 -0.04 2.99 2.89 1ugkA8 LYS 61 HE3 -0.02 -0.03 -0.12 -0.04 2.99 2.78 1ugkA8 THR 62 H -0.06 0.61 0.28 -0.55 8.28 8.56 1ugkA8 THR 62 HA 0.14 0.05 0.84 -0.75 4.39 4.67 1ugkA8 THR 62 HB -0.28 -0.01 0.12 -0.04 4.32 4.11 1ugkA8 THR 62 HG23 0.11 -0.00 -0.06 -0.04 1.22 1.23 1ugkA8 ARG 63 H 0.09 0.07 0.17 -0.55 8.46 8.24 1ugkA8 ARG 63 HA 0.01 0.02 0.27 -0.75 4.34 3.89 1ugkA8 ARG 63 HB2 0.08 0.01 0.14 -0.04 1.90 2.08 1ugkA8 ARG 63 HB3 0.16 -0.01 -0.02 -0.04 1.80 1.89 1ugkA8 ARG 63 HG2 0.01 -0.10 0.05 -0.04 1.67 1.59 1ugkA8 ARG 63 HG3 0.03 0.00 -0.00 -0.04 1.67 1.66 1ugkA8 ARG 63 HD2 0.07 -0.01 -0.17 -0.04 3.22 3.07 1ugkA8 ARG 63 HD3 0.07 -0.01 -0.69 -0.04 3.22 2.55 1ugkA8 VAL 64 H -0.01 0.08 0.08 -0.55 8.24 7.84 1ugkA8 VAL 64 HA 0.27 0.33 0.97 -0.75 4.13 4.95 1ugkA8 VAL 64 HB 0.09 0.07 -0.08 -0.04 2.12 2.16 1ugkA8 VAL 64 HG13 -0.19 -0.04 0.05 -0.04 0.97 0.74 1ugkA8 VAL 64 HG23 0.03 -0.00 -0.02 -0.04 0.95 0.92 1ugkA8 LEU 65 H 0.25 0.19 0.02 -0.55 8.37 8.28 1ugkA8 LEU 65 HA 0.04 -0.02 0.32 -0.75 4.35 3.94 1ugkA8 LEU 65 HB2 0.02 0.02 0.02 -0.04 1.64 1.66 1ugkA8 LEU 65 HB3 -0.00 0.08 0.01 -0.04 1.64 1.68 1ugkA8 LEU 65 HG 0.08 -0.02 -0.10 -0.04 1.64 1.57 1ugkA8 LEU 65 HD13 -0.23 0.04 -0.11 -0.04 0.93 0.59 1ugkA8 LEU 65 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 1ugkA8 ARG 66 H -0.00 0.10 0.14 -0.55 8.46 8.14 1ugkA8 ARG 66 HA -0.01 0.16 0.80 -0.75 4.34 4.53 1ugkA8 ARG 66 HB2 -0.02 0.00 0.08 -0.04 1.90 1.92 1ugkA8 ARG 66 HB3 -0.03 -0.04 0.01 -0.04 1.80 1.70 1ugkA8 ARG 66 HG2 -0.04 -0.02 0.02 -0.04 1.67 1.60 1ugkA8 ARG 66 HG3 -0.06 -0.02 0.00 -0.04 1.67 1.55 1ugkA8 ARG 66 HD2 -0.09 -0.09 -0.02 -0.04 3.22 2.98 1ugkA8 ARG 66 HD3 -0.06 0.20 -0.56 -0.04 3.22 2.76 1ugkA8 LYS 67 H 0.00 0.05 -0.04 -0.55 8.42 7.88 1ugkA8 LYS 67 HA 0.01 -0.14 0.32 -0.75 4.32 3.76 1ugkA8 LYS 67 HB2 -0.00 0.05 -0.17 -0.04 1.87 1.71 1ugkA8 LYS 67 HB3 0.00 0.04 0.07 -0.04 1.79 1.86 1ugkA8 LYS 67 HG2 0.00 0.01 -0.05 -0.04 1.46 1.38 1ugkA8 LYS 67 HG3 0.01 -0.06 -0.02 -0.04 1.46 1.35 1ugkA8 LYS 67 HD2 -0.01 0.01 -0.11 -0.04 1.69 1.54 1ugkA8 LYS 67 HD3 -0.00 0.03 -0.05 -0.04 1.68 1.62 1ugkA8 LYS 67 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.85 1ugkA8 LYS 67 HE3 -0.01 -0.00 -0.04 -0.04 2.99 2.89 1ugkA8 THR 68 H 0.02 0.28 -0.03 -0.55 8.28 8.00 1ugkA8 THR 68 HA -0.01 -0.02 0.43 -0.75 4.39 4.04 1ugkA8 THR 68 HB -0.01 0.43 -0.38 -0.04 4.32 4.32 1ugkA8 THR 68 HG23 -0.02 -0.01 -0.24 -0.04 1.22 0.91 1ugkA8 LEU 69 H 0.00 0.18 0.14 -0.55 8.37 8.14 1ugkA8 LEU 69 HA 0.01 0.08 0.43 -0.75 4.35 4.12 1ugkA8 LEU 69 HB2 0.00 -0.04 0.18 -0.04 1.64 1.74 1ugkA8 LEU 69 HB3 0.00 0.08 0.13 -0.04 1.64 1.82 1ugkA8 LEU 69 HG 0.01 0.03 0.08 -0.04 1.64 1.72 1ugkA8 LEU 69 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 1ugkA8 LEU 69 HD23 0.01 0.02 0.14 -0.04 0.89 1.01 1ugkA8 ASP 70 H -0.02 0.02 -0.26 -0.55 8.40 7.59 1ugkA8 ASP 70 HA -0.04 0.36 1.11 -0.75 4.63 5.31 1ugkA8 ASP 70 HB2 -0.01 0.07 0.11 -0.04 2.71 2.84 1ugkA8 ASP 70 HB3 -0.00 -0.12 0.08 -0.04 2.70 2.62 1ugkA8 PRO 71 HA -0.20 0.06 0.51 -0.51 4.44 4.29 1ugkA8 PRO 71 HB2 -0.72 -0.03 -0.06 -0.04 2.28 1.42 1ugkA8 PRO 71 HB3 -0.07 0.06 0.02 -0.04 2.02 1.98 1ugkA8 PRO 71 HG2 0.12 -0.09 -0.04 -0.04 2.03 1.97 1ugkA8 PRO 71 HG3 0.10 0.13 -0.08 -0.04 2.03 2.14 1ugkA8 PRO 71 HD2 -0.05 0.14 0.18 -0.04 3.68 3.90 1ugkA8 PRO 71 HD3 -0.02 0.29 -0.60 -0.04 3.65 3.28 1ugkA8 ALA 72 H -0.30 0.21 0.09 -0.55 8.40 7.85 1ugkA8 ALA 72 HA -0.35 0.06 0.98 -0.75 4.34 4.27 1ugkA8 ALA 72 HB3 -0.10 0.02 0.04 -0.04 1.41 1.33 1ugkA8 PHE 73 H -0.64 0.23 0.09 -0.55 8.34 7.47 1ugkA8 PHE 73 HA 0.02 0.10 0.59 -0.75 4.62 4.57 1ugkA8 PHE 73 HB2 0.04 0.11 0.16 -0.04 3.15 3.42 1ugkA8 PHE 73 HB3 0.05 -0.09 0.11 -0.04 3.06 3.09 1ugkA8 PHE 73 HD2 0.04 0.18 0.03 -0.04 7.28 7.49 1ugkA8 PHE 73 HE2 0.04 0.06 0.03 -0.04 7.38 7.47 1ugkA8 PHE 73 HZ 0.04 0.01 -0.10 -0.04 7.32 7.23 1ugkA8 ASP 74 H 0.16 0.33 0.07 -0.55 8.40 8.41 1ugkA8 ASP 74 HA 0.07 0.04 0.32 -0.75 4.63 4.31 1ugkA8 ASP 74 HB2 0.01 -0.07 -0.33 -0.04 2.71 2.29 1ugkA8 ASP 74 HB3 0.01 0.07 0.09 -0.04 2.70 2.83 1ugkA8 GLU 75 H 0.08 0.15 -0.22 -0.55 8.60 8.06 1ugkA8 GLU 75 HA -0.13 0.20 0.61 -0.75 4.29 4.22 1ugkA8 GLU 75 HB2 -0.05 -0.03 0.06 -0.04 2.09 2.02 1ugkA8 GLU 75 HB3 -0.74 -0.06 0.04 -0.04 1.99 1.19 1ugkA8 GLU 75 HG2 -0.02 0.21 0.01 -0.04 2.34 2.50 1ugkA8 GLU 75 HG3 0.06 -0.11 0.08 -0.04 2.34 2.32 1ugkA8 THR 76 H -0.58 0.23 0.11 -0.55 8.28 7.49 1ugkA8 THR 76 HA -0.30 0.15 0.57 -0.75 4.39 4.05 1ugkA8 THR 76 HB -0.19 0.01 -0.04 -0.04 4.32 4.06 1ugkA8 THR 76 HG23 -0.14 -0.01 -0.24 -0.04 1.22 0.79 1ugkA8 PHE 77 H -0.15 0.34 0.10 -0.55 8.34 8.07 1ugkA8 PHE 77 HA -0.28 0.19 1.03 -0.75 4.62 4.81 1ugkA8 PHE 77 HB2 0.06 -0.05 0.12 -0.04 3.15 3.23 1ugkA8 PHE 77 HB3 -0.12 0.09 0.00 -0.04 3.06 2.99 1ugkA8 PHE 77 HD2 0.03 0.07 -0.03 -0.04 7.28 7.32 1ugkA8 PHE 77 HE2 0.03 0.02 -0.11 -0.04 7.38 7.28 1ugkA8 PHE 77 HZ 0.00 0.06 -0.24 -0.04 7.32 7.10 1ugkA8 THR 78 H -0.44 0.17 0.18 -0.55 8.28 7.64 1ugkA8 THR 78 HA -0.67 0.38 1.03 -0.75 4.39 4.38 1ugkA8 THR 78 HB -0.25 0.02 0.07 -0.04 4.32 4.11 1ugkA8 THR 78 HG23 -0.44 -0.02 -0.16 -0.04 1.22 0.55 1ugkA8 PHE 79 H -0.41 0.23 0.28 -0.55 8.34 7.89 1ugkA8 PHE 79 HA -0.11 0.13 0.72 -0.75 4.62 4.60 1ugkA8 PHE 79 HB2 0.01 -0.12 0.08 -0.04 3.15 3.07 1ugkA8 PHE 79 HB3 -0.26 0.04 0.05 -0.04 3.06 2.84 1ugkA8 PHE 79 HD2 -0.27 -0.03 -0.04 -0.04 7.28 6.90 1ugkA8 PHE 79 HE2 -0.20 -0.04 -0.12 -0.04 7.38 6.98 1ugkA8 PHE 79 HZ -0.04 -0.03 -0.14 -0.04 7.32 7.07 1ugkA8 TYR 80 H 0.27 0.23 0.20 -0.55 8.29 8.45 1ugkA8 TYR 80 HA 0.05 0.20 1.10 -0.75 4.56 5.16 1ugkA8 TYR 80 HB2 0.03 -0.00 0.12 -0.04 3.06 3.17 1ugkA8 TYR 80 HB3 0.02 0.09 0.07 -0.04 2.98 3.12 1ugkA8 TYR 80 HD2 -0.02 0.11 -0.01 -0.04 7.15 7.19 1ugkA8 TYR 80 HE2 -0.06 0.02 -0.07 -0.04 6.85 6.70 1ugkA8 GLY 81 H 0.17 0.35 0.21 -0.55 8.43 8.61 1ugkA8 GLY 81 HA2 0.13 0.05 0.32 -0.51 4.01 3.99 1ugkA8 GLY 81 HA3 0.15 0.20 0.85 -0.51 4.01 4.70 1ugkA8 ILE 82 H 0.16 0.09 -0.07 -0.55 8.25 7.89 1ugkA8 ILE 82 HA 0.11 0.20 0.54 -0.75 4.18 4.28 1ugkA8 ILE 82 HB 0.27 0.01 0.04 -0.04 1.89 2.16 1ugkA8 ILE 82 HG12 0.16 0.03 -0.11 -0.04 1.49 1.53 1ugkA8 ILE 82 HG13 0.17 0.03 -0.22 -0.04 1.21 1.15 1ugkA8 ILE 82 HG23 0.05 -0.02 -0.16 -0.04 0.93 0.76 1ugkA8 ILE 82 HD13 0.29 -0.02 -0.18 -0.04 0.88 0.93 1ugkA8 PRO 83 HA 0.15 0.22 0.44 -0.51 4.44 4.74 1ugkA8 PRO 83 HB2 0.07 -0.04 0.18 -0.04 2.28 2.45 1ugkA8 PRO 83 HB3 0.08 0.11 0.11 -0.04 2.02 2.29 1ugkA8 PRO 83 HG2 0.03 -0.05 -0.01 -0.04 2.03 1.97 1ugkA8 PRO 83 HG3 0.05 0.13 0.08 -0.04 2.03 2.25 1ugkA8 PRO 83 HD2 0.05 -0.04 0.11 -0.04 3.68 3.76 1ugkA8 PRO 83 HD3 0.08 0.48 0.38 -0.04 3.65 4.55 1ugkA8 TYR 84 H 0.21 0.13 -1.22 -0.55 8.29 6.86 1ugkA8 TYR 84 HA -0.35 0.04 0.25 -0.75 4.56 3.75 1ugkA8 TYR 84 HB2 -0.05 0.06 -0.27 -0.04 3.06 2.76 1ugkA8 TYR 84 HB3 -0.06 0.26 0.30 -0.04 2.98 3.43 1ugkA8 TYR 84 HD2 -0.91 0.01 -0.01 -0.04 7.15 6.20 1ugkA8 TYR 84 HE2 -0.22 -0.01 -0.03 -0.04 6.85 6.55 1ugkA8 THR 85 H 0.06 1.04 0.19 -0.55 8.28 9.02 1ugkA8 THR 85 HA -0.24 0.06 0.38 -0.75 4.39 3.84 1ugkA8 THR 85 HB -0.04 0.02 0.09 -0.04 4.32 4.34 1ugkA8 THR 85 HG23 0.05 0.04 0.12 -0.04 1.22 1.39 1ugkA8 GLN 86 H -0.05 -0.03 -0.98 -0.55 8.47 6.87 1ugkA8 GLN 86 HA -0.06 0.23 0.55 -0.75 4.36 4.32 1ugkA8 GLN 86 HB2 -0.00 0.01 -0.05 -0.04 2.15 2.07 1ugkA8 GLN 86 HB3 -0.01 -0.04 -0.14 -0.04 2.02 1.79 1ugkA8 GLN 86 HG2 -0.03 0.01 -0.03 -0.04 2.40 2.31 1ugkA8 GLN 86 HG3 -0.03 0.05 0.02 -0.04 2.39 2.39 1ugkA8 GLN 86 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 1ugkA8 GLN 86 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 1ugkA8 ILE 87 H -0.20 0.80 -0.30 -0.55 8.25 7.99 1ugkA8 ILE 87 HA -0.25 0.02 0.33 -0.75 4.18 3.52 1ugkA8 ILE 87 HB -0.41 0.14 0.10 -0.04 1.89 1.67 1ugkA8 ILE 87 HG12 -0.17 -0.20 0.07 -0.04 1.49 1.15 1ugkA8 ILE 87 HG13 -0.40 -0.03 0.06 -0.04 1.21 0.80 1ugkA8 ILE 87 HG23 -0.36 -0.01 -0.07 -0.04 0.93 0.46 1ugkA8 ILE 87 HD13 -0.27 -0.01 -0.06 -0.04 0.88 0.50 1ugkA8 GLN 88 H -0.20 0.24 -0.34 -0.55 8.47 7.62 1ugkA8 GLN 88 HA -0.11 0.18 0.05 -0.75 4.36 3.72 1ugkA8 GLN 88 HB2 -0.12 0.14 0.01 -0.04 2.15 2.14 1ugkA8 GLN 88 HB3 -0.08 -0.05 0.15 -0.04 2.02 2.00 1ugkA8 GLN 88 HG2 -0.17 0.11 0.05 -0.04 2.40 2.34 1ugkA8 GLN 88 HG3 -0.21 0.02 0.04 -0.04 2.39 2.20 1ugkA8 GLN 88 HE21 -0.06 0.04 0.04 -0.04 6.97 6.94 1ugkA8 GLN 88 HE22 -0.08 0.04 0.04 -0.04 7.69 7.65 1ugkA8 GLU 89 H -0.10 0.33 -1.04 -0.55 8.60 7.25 1ugkA8 GLU 89 HA -0.05 0.17 0.87 -0.75 4.29 4.52 1ugkA8 GLU 89 HB2 -0.06 0.04 0.11 -0.04 2.09 2.13 1ugkA8 GLU 89 HB3 -0.04 -0.05 0.18 -0.04 1.99 2.03 1ugkA8 GLU 89 HG2 -0.05 0.02 -0.19 -0.04 2.34 2.08 1ugkA8 GLU 89 HG3 -0.04 -0.03 -0.02 -0.04 2.34 2.20 1ugkA8 LEU 90 H -0.09 0.35 -0.29 -0.55 8.37 7.78 1ugkA8 LEU 90 HA -0.05 0.33 1.08 -0.75 4.35 4.95 1ugkA8 LEU 90 HB2 -0.14 0.05 0.13 -0.04 1.64 1.63 1ugkA8 LEU 90 HB3 -0.04 -0.16 0.15 -0.04 1.64 1.55 1ugkA8 LEU 90 HG -0.10 0.21 -0.15 -0.04 1.64 1.56 1ugkA8 LEU 90 HD13 -0.13 -0.05 -0.11 -0.04 0.93 0.59 1ugkA8 LEU 90 HD23 -0.03 0.03 -0.18 -0.04 0.89 0.67 1ugkA8 ALA 91 H -0.02 0.16 0.16 -0.55 8.40 8.16 1ugkA8 ALA 91 HA -0.01 -0.06 0.57 -0.75 4.34 4.09 1ugkA8 ALA 91 HB3 -0.04 0.03 -0.12 -0.04 1.41 1.24 1ugkA8 LEU 92 H -0.05 0.50 0.27 -0.55 8.37 8.54 1ugkA8 LEU 92 HA -0.17 0.41 0.95 -0.75 4.35 4.79 1ugkA8 LEU 92 HB2 -0.48 0.01 0.07 -0.04 1.64 1.20 1ugkA8 LEU 92 HB3 -0.52 -0.01 -0.01 -0.04 1.64 1.06 1ugkA8 LEU 92 HG 0.16 -0.05 0.02 -0.04 1.64 1.73 1ugkA8 LEU 92 HD13 0.40 -0.00 -0.08 -0.04 0.93 1.20 1ugkA8 LEU 92 HD23 0.21 0.01 -0.12 -0.04 0.89 0.96 1ugkA8 HIS 93 H -0.23 0.30 0.33 -0.55 8.41 8.27 1ugkA8 HIS 93 HA -0.31 0.19 1.13 -0.75 4.63 4.88 1ugkA8 HIS 93 HB2 -0.14 -0.02 -0.05 -0.04 3.26 3.01 1ugkA8 HIS 93 HB3 -0.14 -0.03 0.14 -0.04 3.20 3.13 1ugkA8 HIS 93 HD2 -0.07 -0.01 -0.11 -0.04 6.97 6.74 1ugkA8 HIS 93 HE1 -0.03 -0.06 -0.11 -0.04 7.75 7.50 1ugkA8 PHE 94 H -0.41 0.30 -0.06 -0.55 8.34 7.62 1ugkA8 PHE 94 HA -0.21 0.42 0.86 -0.75 4.62 4.93 1ugkA8 PHE 94 HB2 -0.24 -0.06 -0.00 -0.04 3.15 2.81 1ugkA8 PHE 94 HB3 -0.21 -0.02 -0.15 -0.04 3.06 2.65 1ugkA8 PHE 94 HD2 -0.29 0.05 -0.29 -0.04 7.28 6.71 1ugkA8 PHE 94 HE2 -0.79 0.01 -0.23 -0.04 7.38 6.32 1ugkA8 PHE 94 HZ -0.35 -0.02 -0.22 -0.04 7.32 6.69 1ugkA8 THR 95 H -0.10 0.41 0.30 -0.55 8.28 8.34 1ugkA8 THR 95 HA -0.18 0.13 1.09 -0.75 4.39 4.67 1ugkA8 THR 95 HB -0.07 -0.01 0.24 -0.04 4.32 4.43 1ugkA8 THR 95 HG23 -0.04 0.04 -0.08 -0.04 1.22 1.10 1ugkA8 ILE 96 H -0.10 0.29 0.05 -0.55 8.25 7.94 1ugkA8 ILE 96 HA -0.15 0.15 0.54 -0.75 4.18 3.96 1ugkA8 ILE 96 HB -0.07 -0.00 0.08 -0.04 1.89 1.86 1ugkA8 ILE 96 HG12 -0.06 0.03 -0.21 -0.04 1.49 1.20 1ugkA8 ILE 96 HG13 -0.07 -0.07 -0.25 -0.04 1.21 0.78 1ugkA8 ILE 96 HG23 -0.04 0.02 -0.15 -0.04 0.93 0.72 1ugkA8 ILE 96 HD13 -0.06 0.02 -0.31 -0.04 0.88 0.49 1ugkA8 LEU 97 H -0.42 0.60 0.37 -0.55 8.37 8.38 1ugkA8 LEU 97 HA -0.15 -0.12 1.10 -0.75 4.35 4.43 1ugkA8 LEU 97 HB2 -0.12 -0.05 -0.07 -0.04 1.64 1.36 1ugkA8 LEU 97 HB3 -0.16 -0.03 -0.12 -0.04 1.64 1.29 1ugkA8 LEU 97 HG -0.52 0.07 -0.36 -0.04 1.64 0.78 1ugkA8 LEU 97 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.83 1ugkA8 LEU 97 HD23 -0.65 0.07 0.04 -0.04 0.89 0.32 1ugkA8 SER 98 H -0.08 0.46 0.15 -0.55 8.46 8.45 1ugkA8 SER 98 HA 0.05 0.17 0.99 -0.75 4.49 4.95 1ugkA8 SER 98 HB2 0.10 -0.09 -0.03 -0.04 3.95 3.89 1ugkA8 SER 98 HB3 0.02 0.11 0.04 -0.04 3.93 4.06 1ugkA8 PHE 99 H 0.44 0.32 0.10 -0.55 8.34 8.65 1ugkA8 PHE 99 HA 0.27 0.05 0.53 -0.75 4.62 4.71 1ugkA8 PHE 99 HB2 0.07 0.07 0.10 -0.04 3.15 3.35 1ugkA8 PHE 99 HB3 0.11 -0.00 0.21 -0.04 3.06 3.34 1ugkA8 PHE 99 HD2 -0.02 -0.08 -0.12 -0.04 7.28 7.02 1ugkA8 PHE 99 HE2 -0.03 -0.07 -0.10 -0.04 7.38 7.14 1ugkA8 PHE 99 HZ -0.04 -0.04 -0.04 -0.04 7.32 7.16 1ugkA8 ASP 100 H -0.30 0.16 0.14 -0.55 8.40 7.85 1ugkA8 ASP 100 HA -0.10 0.13 0.51 -0.75 4.63 4.41 1ugkA8 ASP 100 HB2 -0.09 -0.43 -0.27 -0.04 2.71 1.88 1ugkA8 ASP 100 HB3 -0.07 0.22 -0.45 -0.04 2.70 2.36 1ugkA8 ARG 101 H -0.07 0.15 0.13 -0.55 8.46 8.12 1ugkA8 ARG 101 HA -0.18 0.25 0.69 -0.75 4.34 4.35 1ugkA8 ARG 101 HB2 -0.18 0.02 0.15 -0.04 1.90 1.85 1ugkA8 ARG 101 HB3 0.06 0.03 0.05 -0.04 1.80 1.91 1ugkA8 ARG 101 HG2 0.05 0.02 0.07 -0.04 1.67 1.77 1ugkA8 ARG 101 HG3 0.05 -0.07 -0.01 -0.04 1.67 1.59 1ugkA8 ARG 101 HD2 0.15 -0.00 -0.05 -0.04 3.22 3.28 1ugkA8 ARG 101 HD3 -0.17 0.02 -0.00 -0.04 3.22 3.03 1ugkA8 PHE 102 H -0.03 -0.13 -0.29 -0.55 8.34 7.34 1ugkA8 PHE 102 HA -0.04 0.26 0.79 -0.75 4.62 4.88 1ugkA8 PHE 102 HB2 -0.04 -0.12 0.04 -0.04 3.15 3.00 1ugkA8 PHE 102 HB3 -0.03 0.01 -0.03 -0.04 3.06 2.98 1ugkA8 PHE 102 HD2 -0.01 -0.03 -0.01 -0.04 7.28 7.19 1ugkA8 PHE 102 HE2 0.00 -0.01 -0.00 -0.04 7.38 7.33 1ugkA8 PHE 102 HZ 0.01 -0.01 0.00 -0.04 7.32 7.28 1ugkA8 SER 103 H 0.09 -0.03 0.04 -0.55 8.46 8.01 1ugkA8 SER 103 HA -0.02 0.14 0.33 -0.75 4.49 4.19 1ugkA8 SER 103 HB2 0.05 0.26 -0.20 -0.04 3.95 4.02 1ugkA8 SER 103 HB3 0.02 -0.05 -0.07 -0.04 3.93 3.78 1ugkA8 ARG 104 H 0.04 0.08 0.10 -0.55 8.46 8.12 1ugkA8 ARG 104 HA 0.00 0.10 0.37 -0.75 4.34 4.06 1ugkA8 ARG 104 HB2 0.03 -0.08 0.18 -0.04 1.90 1.99 1ugkA8 ARG 104 HB3 0.01 0.11 0.01 -0.04 1.80 1.89 1ugkA8 ARG 104 HG2 -0.01 0.02 0.04 -0.04 1.67 1.69 1ugkA8 ARG 104 HG3 -0.01 -0.05 0.07 -0.04 1.67 1.64 1ugkA8 ARG 104 HD2 -0.01 0.05 -0.00 -0.04 3.22 3.22 1ugkA8 ARG 104 HD3 -0.02 0.03 0.00 -0.04 3.22 3.19 1ugkA8 ASP 105 H -0.00 0.21 0.36 -0.55 8.40 8.42 1ugkA8 ASP 105 HA -0.01 0.00 0.44 -0.75 4.63 4.31 1ugkA8 ASP 105 HB2 0.01 -0.01 -0.02 -0.04 2.71 2.66 1ugkA8 ASP 105 HB3 0.01 0.04 0.13 -0.04 2.70 2.84 1ugkA8 ASP 106 H 0.01 0.19 0.12 -0.55 8.40 8.18 1ugkA8 ASP 106 HA 0.00 0.16 0.58 -0.75 4.63 4.62 1ugkA8 ASP 106 HB2 0.03 -0.03 0.12 -0.04 2.71 2.79 1ugkA8 ASP 106 HB3 0.01 0.00 0.10 -0.04 2.70 2.77 1ugkA8 ILE 107 H -0.01 0.35 0.07 -0.55 8.25 8.11 1ugkA8 ILE 107 HA -0.07 -0.07 0.71 -0.75 4.18 4.00 1ugkA8 ILE 107 HB -0.02 0.04 0.09 -0.04 1.89 1.95 1ugkA8 ILE 107 HG12 -0.05 0.00 -0.10 -0.04 1.49 1.31 1ugkA8 ILE 107 HG13 -0.02 -0.07 -0.26 -0.04 1.21 0.81 1ugkA8 ILE 107 HG23 -0.04 -0.01 -0.31 -0.04 0.93 0.53 1ugkA8 ILE 107 HD13 0.00 0.01 -0.03 -0.04 0.88 0.82 1ugkA8 ILE 108 H -0.06 0.20 0.38 -0.55 8.25 8.22 1ugkA8 ILE 108 HA -0.02 0.04 0.39 -0.75 4.18 3.84 1ugkA8 ILE 108 HB -0.05 0.27 0.23 -0.04 1.89 2.30 1ugkA8 ILE 108 HG12 -0.01 0.07 0.01 -0.04 1.49 1.52 1ugkA8 ILE 108 HG13 -0.02 -0.03 0.01 -0.04 1.21 1.12 1ugkA8 ILE 108 HG23 -0.02 -0.02 -0.05 -0.04 0.93 0.80 1ugkA8 ILE 108 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.69 1ugkA8 GLY 109 H -0.05 0.44 0.05 -0.55 8.43 8.32 1ugkA8 GLY 109 HA2 -0.02 0.09 0.46 -0.51 4.01 4.02 1ugkA8 GLY 109 HA3 -0.02 0.08 0.38 -0.51 4.01 3.94 1ugkA8 GLU 110 H -0.01 0.20 0.27 -0.55 8.60 8.52 1ugkA8 GLU 110 HA -0.11 0.13 1.15 -0.75 4.29 4.70 1ugkA8 GLU 110 HB2 0.04 -0.05 0.05 -0.04 2.09 2.09 1ugkA8 GLU 110 HB3 0.02 0.05 0.02 -0.04 1.99 2.05 1ugkA8 GLU 110 HG2 -0.01 0.02 -0.08 -0.04 2.34 2.23 1ugkA8 GLU 110 HG3 -0.00 -0.06 -0.41 -0.04 2.34 1.83 1ugkA8 VAL 111 H -0.27 0.48 0.28 -0.55 8.24 8.18 1ugkA8 VAL 111 HA 0.01 0.15 0.83 -0.75 4.13 4.37 1ugkA8 VAL 111 HB 0.02 0.14 0.02 -0.04 2.12 2.27 1ugkA8 VAL 111 HG13 0.17 -0.05 -0.17 -0.04 0.97 0.88 1ugkA8 VAL 111 HG23 0.02 -0.00 -0.24 -0.04 0.95 0.68 1ugkA8 LEU 112 H 0.06 0.31 0.23 -0.55 8.37 8.43 1ugkA8 LEU 112 HA -0.07 0.20 0.92 -0.75 4.35 4.65 1ugkA8 LEU 112 HB2 0.20 0.04 -0.16 -0.04 1.64 1.67 1ugkA8 LEU 112 HB3 0.06 -0.01 -0.00 -0.04 1.64 1.65 1ugkA8 LEU 112 HG 0.01 -0.01 -0.18 -0.04 1.64 1.42 1ugkA8 LEU 112 HD13 0.02 -0.00 -0.16 -0.04 0.93 0.74 1ugkA8 LEU 112 HD23 0.01 -0.00 -0.09 -0.04 0.89 0.77 1ugkA8 ILE 113 H -0.09 0.60 0.16 -0.55 8.25 8.38 1ugkA8 ILE 113 HA 0.11 0.22 0.78 -0.75 4.18 4.54 1ugkA8 ILE 113 HB 0.24 -0.03 -0.29 -0.04 1.89 1.77 1ugkA8 ILE 113 HG12 0.62 -0.06 -0.10 -0.04 1.49 1.91 1ugkA8 ILE 113 HG13 0.24 0.07 -0.07 -0.04 1.21 1.41 1ugkA8 ILE 113 HG23 0.21 -0.03 0.03 -0.04 0.93 1.10 1ugkA8 ILE 113 HD13 0.33 0.06 0.06 -0.04 0.88 1.28 1ugkA8 PRO 114 HA 0.00 0.06 0.71 -0.51 4.44 4.71 1ugkA8 PRO 114 HB2 0.00 0.05 0.11 -0.04 2.28 2.40 1ugkA8 PRO 114 HB3 -0.00 0.07 0.11 -0.04 2.02 2.16 1ugkA8 PRO 114 HG2 0.03 0.08 0.12 -0.04 2.03 2.21 1ugkA8 PRO 114 HG3 0.02 0.05 0.05 -0.04 2.03 2.11 1ugkA8 PRO 114 HD2 0.07 0.13 0.17 -0.04 3.68 4.01 1ugkA8 PRO 114 HD3 0.05 0.14 -0.06 -0.04 3.65 3.74 1ugkA8 LEU 115 H -0.00 0.26 0.10 -0.55 8.37 8.18 1ugkA8 LEU 115 HA 0.03 0.06 0.39 -0.75 4.35 4.09 1ugkA8 LEU 115 HB2 -0.10 0.35 -0.02 -0.04 1.64 1.83 1ugkA8 LEU 115 HB3 -0.06 -0.09 0.02 -0.04 1.64 1.46 1ugkA8 LEU 115 HG 0.02 -0.04 -0.04 -0.04 1.64 1.54 1ugkA8 LEU 115 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1ugkA8 LEU 115 HD23 0.17 -0.02 -0.18 -0.04 0.89 0.82 1ugkA8 SER 116 H -0.02 0.03 -0.59 -0.55 8.46 7.33 1ugkA8 SER 116 HA -0.06 -0.05 0.64 -0.75 4.49 4.27 1ugkA8 SER 116 HB2 -0.04 0.20 0.19 -0.04 3.95 4.25 1ugkA8 SER 116 HB3 -0.02 -0.08 0.17 -0.04 3.93 3.95 1ugkA8 GLY 117 H -0.06 0.21 0.29 -0.55 8.43 8.32 1ugkA8 GLY 117 HA2 -0.03 -0.03 0.35 -0.51 4.01 3.79 1ugkA8 GLY 117 HA3 -0.01 0.19 0.81 -0.51 4.01 4.48 1ugkA8 ILE 118 H -0.01 0.22 -0.46 -0.55 8.25 7.44 1ugkA8 ILE 118 HA 0.02 0.04 0.33 -0.75 4.18 3.81 1ugkA8 ILE 118 HB 0.01 0.10 0.08 -0.04 1.89 2.04 1ugkA8 ILE 118 HG12 0.04 0.08 -0.09 -0.04 1.49 1.48 1ugkA8 ILE 118 HG13 0.08 -0.00 -0.09 -0.04 1.21 1.16 1ugkA8 ILE 118 HG23 0.06 -0.06 -0.19 -0.04 0.93 0.70 1ugkA8 ILE 118 HD13 0.06 -0.02 -0.04 -0.04 0.88 0.84 1ugkA8 GLU 119 H 0.03 0.19 0.10 -0.55 8.60 8.37 1ugkA8 GLU 119 HA 0.02 0.16 1.04 -0.75 4.29 4.76 1ugkA8 GLU 119 HB2 0.03 0.04 0.17 -0.04 2.09 2.29 1ugkA8 GLU 119 HB3 0.05 -0.10 0.09 -0.04 1.99 1.99 1ugkA8 GLU 119 HG2 0.01 -0.06 0.05 -0.04 2.34 2.31 1ugkA8 GLU 119 HG3 -0.00 0.24 -0.16 -0.04 2.34 2.38 1ugkA8 LEU 120 H 0.11 0.20 0.04 -0.55 8.37 8.18 1ugkA8 LEU 120 HA 0.17 0.28 0.74 -0.75 4.35 4.78 1ugkA8 LEU 120 HB2 0.24 -0.04 0.02 -0.04 1.64 1.82 1ugkA8 LEU 120 HB3 0.31 0.05 0.10 -0.04 1.64 2.06 1ugkA8 LEU 120 HG 0.11 -0.07 -0.22 -0.04 1.64 1.42 1ugkA8 LEU 120 HD13 0.13 -0.01 -0.11 -0.04 0.93 0.89 1ugkA8 LEU 120 HD23 0.19 0.01 -0.08 -0.04 0.89 0.96 1ugkA8 SER 121 H 0.26 0.01 -0.06 -0.55 8.46 8.12 1ugkA8 SER 121 HA 0.21 0.04 0.32 -0.75 4.49 4.30 1ugkA8 SER 121 HB2 0.05 0.06 0.02 -0.04 3.95 4.04 1ugkA8 SER 121 HB3 0.22 -0.01 0.11 -0.04 3.93 4.22 1ugkA8 GLU 122 H 0.05 0.06 -0.23 -0.55 8.60 7.94 1ugkA8 GLU 122 HA -0.03 -0.01 0.30 -0.75 4.29 3.80 1ugkA8 GLU 122 HB2 0.04 0.04 -0.03 -0.04 2.09 2.10 1ugkA8 GLU 122 HB3 0.02 0.03 -0.09 -0.04 1.99 1.90 1ugkA8 GLU 122 HG2 0.00 -0.02 0.05 -0.04 2.34 2.32 1ugkA8 GLU 122 HG3 0.02 -0.01 0.02 -0.04 2.34 2.32 1ugkA8 GLY 123 H 0.11 0.27 -0.54 -0.55 8.43 7.73 1ugkA8 GLY 123 HA2 0.12 0.01 0.34 -0.51 4.01 3.97 1ugkA8 GLY 123 HA3 0.06 0.01 0.69 -0.51 4.01 4.26 1ugkA8 LYS 124 H 0.08 0.12 0.17 -0.55 8.42 8.24 1ugkA8 LYS 124 HA 0.14 0.28 0.94 -0.75 4.32 4.92 1ugkA8 LYS 124 HB2 0.10 -0.06 0.07 -0.04 1.87 1.94 1ugkA8 LYS 124 HB3 0.06 -0.03 0.11 -0.04 1.79 1.89 1ugkA8 LYS 124 HG2 0.05 -0.02 -0.33 -0.04 1.46 1.12 1ugkA8 LYS 124 HG3 0.09 0.17 -0.20 -0.04 1.46 1.47 1ugkA8 LYS 124 HD2 0.05 -0.03 -0.07 -0.04 1.69 1.60 1ugkA8 LYS 124 HD3 0.03 -0.03 -0.14 -0.04 1.68 1.51 1ugkA8 LYS 124 HE2 0.07 0.13 -0.24 -0.04 2.99 2.90 1ugkA8 LYS 124 HE3 0.04 -0.05 -0.11 -0.04 2.99 2.84 1ugkA8 MET 125 H 0.08 0.39 0.27 -0.55 8.47 8.66 1ugkA8 MET 125 HA 0.02 0.17 0.98 -0.75 4.52 4.94 1ugkA8 MET 125 HB2 0.02 0.05 0.04 -0.04 2.15 2.22 1ugkA8 MET 125 HB3 0.05 0.05 -0.13 -0.04 2.03 1.96 1ugkA8 MET 125 HG2 0.08 -0.00 0.13 -0.04 2.63 2.80 1ugkA8 MET 125 HG3 0.01 -0.02 -0.17 -0.04 2.56 2.34 1ugkA8 MET 125 HE3 0.08 -0.05 -0.19 -0.04 2.10 1.89 1ugkA8 LEU 126 H -0.02 0.14 0.17 -0.55 8.37 8.11 1ugkA8 LEU 126 HA -0.08 0.11 0.77 -0.75 4.35 4.40 1ugkA8 LEU 126 HB2 -0.04 -0.02 0.10 -0.04 1.64 1.64 1ugkA8 LEU 126 HB3 -0.06 0.01 0.02 -0.04 1.64 1.57 1ugkA8 LEU 126 HG -0.07 -0.01 -0.03 -0.04 1.64 1.49 1ugkA8 LEU 126 HD13 -0.07 0.03 -0.06 -0.04 0.93 0.78 1ugkA8 LEU 126 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.71 1ugkA8 MET 127 H -0.33 0.86 0.54 -0.55 8.47 9.00 1ugkA8 MET 127 HA -0.16 0.14 0.88 -0.75 4.52 4.62 1ugkA8 MET 127 HB2 -1.21 -0.01 0.01 -0.04 2.15 0.90 1ugkA8 MET 127 HB3 -0.35 0.03 0.06 -0.04 2.03 1.73 1ugkA8 MET 127 HG2 -0.12 0.27 -0.49 -0.04 2.63 2.26 1ugkA8 MET 127 HG3 -0.15 -0.05 -0.24 -0.04 2.56 2.08 1ugkA8 MET 127 HE3 0.16 -0.00 -0.08 -0.04 2.10 2.14 1ugkA8 ASN 128 H -0.02 0.24 0.26 -0.55 8.53 8.46 1ugkA8 ASN 128 HA 0.24 0.28 1.18 -0.75 4.76 5.71 1ugkA8 ASN 128 HB2 0.24 0.01 0.07 -0.04 2.88 3.15 1ugkA8 ASN 128 HB3 0.40 -0.01 0.07 -0.04 2.79 3.21 1ugkA8 ASN 128 HD21 0.11 0.02 -0.19 -0.04 7.03 6.92 1ugkA8 ASN 128 HD22 0.07 0.00 0.00 -0.04 7.74 7.77 1ugkA8 ARG 129 H 0.15 0.57 0.40 -0.55 8.46 9.04 1ugkA8 ARG 129 HA 0.16 0.19 0.94 -0.75 4.34 4.88 1ugkA8 ARG 129 HB2 0.19 -0.07 -0.09 -0.04 1.90 1.89 1ugkA8 ARG 129 HB3 0.11 0.09 -0.07 -0.04 1.80 1.89 1ugkA8 ARG 129 HG2 0.48 0.06 -0.31 -0.04 1.67 1.87 1ugkA8 ARG 129 HG3 0.31 -0.06 -0.17 -0.04 1.67 1.71 1ugkA8 ARG 129 HD2 0.15 0.06 0.15 -0.04 3.22 3.53 1ugkA8 ARG 129 HD3 0.14 -0.10 0.23 -0.04 3.22 3.45 1ugkA8 GLU 130 H 0.07 0.17 0.21 -0.55 8.60 8.51 1ugkA8 GLU 130 HA 0.01 0.19 1.02 -0.75 4.29 4.76 1ugkA8 GLU 130 HB2 0.02 0.06 0.06 -0.04 2.09 2.20 1ugkA8 GLU 130 HB3 0.04 -0.04 0.07 -0.04 1.99 2.02 1ugkA8 GLU 130 HG2 0.04 -0.05 0.10 -0.04 2.34 2.39 1ugkA8 GLU 130 HG3 0.02 0.03 -0.30 -0.04 2.34 2.05 1ugkA8 ILE 131 H -0.01 0.80 0.40 -0.55 8.25 8.88 1ugkA8 ILE 131 HA -0.01 0.18 0.89 -0.75 4.18 4.49 1ugkA8 ILE 131 HB -0.03 -0.09 0.16 -0.04 1.89 1.89 1ugkA8 ILE 131 HG12 -0.05 -0.03 -0.22 -0.04 1.49 1.15 1ugkA8 ILE 131 HG13 -0.03 0.03 -0.42 -0.04 1.21 0.75 1ugkA8 ILE 131 HG23 -0.03 0.03 -0.16 -0.04 0.93 0.74 1ugkA8 ILE 131 HD13 -0.08 -0.02 -0.54 -0.04 0.88 0.20 1ugkA8 ILE 132 H 0.00 0.23 0.22 -0.55 8.25 8.14 1ugkA8 ILE 132 HA 0.00 0.18 0.97 -0.75 4.18 4.58 1ugkA8 ILE 132 HB 0.01 -0.02 0.12 -0.04 1.89 1.96 1ugkA8 ILE 132 HG12 0.02 0.01 -0.08 -0.04 1.49 1.40 1ugkA8 ILE 132 HG13 0.01 0.02 -0.05 -0.04 1.21 1.15 1ugkA8 ILE 132 HG23 0.01 -0.00 -0.13 -0.04 0.93 0.77 1ugkA8 ILE 132 HD13 0.01 0.04 -0.43 -0.04 0.88 0.46 1ugkA8 SER 133 H 0.00 0.15 0.13 -0.55 8.46 8.20 1ugkA8 SER 133 HA -0.00 0.20 0.77 -0.75 4.49 4.70 1ugkA8 SER 133 HB2 0.00 0.03 0.18 -0.04 3.95 4.12 1ugkA8 SER 133 HB3 0.00 -0.03 0.26 -0.04 3.93 4.13 1ugkA8 GLY 134 H 0.00 0.26 -0.02 -0.55 8.43 8.13 1ugkA8 GLY 134 HA2 0.02 -0.02 0.33 -0.51 4.01 3.83 1ugkA8 GLY 134 HA3 0.01 0.05 0.27 -0.51 4.01 3.83 1ugkA8 PRO 135 HA 0.02 0.13 0.52 -0.51 4.44 4.59 1ugkA8 PRO 135 HB2 0.02 0.06 -0.01 -0.04 2.28 2.30 1ugkA8 PRO 135 HB3 0.03 0.03 0.05 -0.04 2.02 2.08 1ugkA8 PRO 135 HG2 0.02 0.05 0.05 -0.04 2.03 2.11 1ugkA8 PRO 135 HG3 0.05 0.04 -0.01 -0.04 2.03 2.07 1ugkA8 PRO 135 HD2 0.02 0.11 0.09 -0.04 3.68 3.86 1ugkA8 PRO 135 HD3 0.04 0.08 0.11 -0.04 3.65 3.84 1ugkA8 SER 136 H 0.01 0.12 -0.08 -0.55 8.46 7.97 1ugkA8 SER 136 HA 0.00 0.22 0.69 -0.75 4.49 4.65 1ugkA8 SER 136 HB2 0.00 0.01 0.03 -0.04 3.95 3.95 1ugkA8 SER 136 HB3 0.00 0.05 -0.17 -0.04 3.93 3.77 1ugkA8 SER 137 H 0.00 0.36 0.03 -0.55 8.46 8.31 1ugkA8 SER 137 HA -0.00 0.17 0.85 -0.75 4.49 4.75 1ugkA8 SER 137 HB2 -0.00 0.00 0.02 -0.04 3.95 3.92 1ugkA8 SER 137 HB3 0.00 0.01 -0.09 -0.04 3.93 3.80 1ugkA8 GLY 138 H -0.00 0.14 0.04 -0.55 8.43 8.06 1ugkA8 GLY 138 HA2 -0.00 0.10 0.17 -0.51 4.01 3.76 1ugkA8 GLY 138 HA3 -0.00 0.27 0.72 -0.51 4.01 4.49