============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 2 1.000 12.074 -9.684 7.928 -99.200 -91.000 PHE 6 1.000 14.493 -2.200 7.501 -99.200 -91.000 TYR 14 0.840 -0.429 4.891 2.738 -99.200 -91.000 PHE 17 1.000 -3.613 -2.637 2.830 -99.200 -91.000 PHE 34 1.000 7.059 10.909 8.994 -99.200 -91.000 PHE 47 1.000 10.696 -11.060 14.011 -99.200 -91.000 TRP 49 1.040 7.847 -3.802 12.489 -99.200 -91.000 TRP6 49 1.020 8.842 -5.326 10.940 -99.200 -91.000 HIS 52 0.900 10.223 5.708 14.849 -99.200 -91.000 TYR 53 0.840 2.167 6.429 13.697 -99.200 -91.000 HIS 57 0.900 2.200 11.997 15.541 -99.200 -91.000 PHE 63 1.000 6.017 -9.689 15.390 -99.200 -91.000 PHE 79 1.000 -5.724 -6.274 12.669 -99.200 -91.000 PHE 94 1.000 -2.544 -9.035 9.568 -99.200 -91.000 TYR 97 0.840 -4.481 -6.932 6.989 -99.200 -91.000 HIS 98 0.900 -1.284 -13.456 3.840 -99.200 -91.000 TYR 119 0.840 -0.710 -0.931 0.822 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o1vA10 ALA 1 H 0.07 0.00 -0.01 -0.55 8.40 7.91 1o1vA10 ALA 1 HA 0.04 -0.06 0.12 -0.75 4.34 3.68 1o1vA10 ALA 1 HB3 0.06 -0.02 -0.03 -0.04 1.41 1.39 1o1vA10 PHE 2 H -0.14 0.11 0.01 -0.55 8.34 7.76 1o1vA10 PHE 2 HA 0.07 0.04 0.22 -0.75 4.62 4.20 1o1vA10 PHE 2 HB2 0.36 0.14 -0.18 -0.04 3.15 3.42 1o1vA10 PHE 2 HB3 0.46 -0.02 0.06 -0.04 3.06 3.52 1o1vA10 PHE 2 HD2 0.31 0.02 -0.21 -0.04 7.28 7.36 1o1vA10 PHE 2 HE2 0.15 0.01 -0.27 -0.04 7.38 7.23 1o1vA10 PHE 2 HZ 0.09 -0.00 -0.14 -0.04 7.32 7.23 1o1vA10 THR 3 H 0.31 0.17 -0.13 -0.55 8.28 8.08 1o1vA10 THR 3 HA 0.08 0.10 0.56 -0.75 4.39 4.38 1o1vA10 THR 3 HB 0.05 -0.08 -0.16 -0.04 4.32 4.09 1o1vA10 THR 3 HG23 -0.00 0.00 -0.01 -0.04 1.22 1.17 1o1vA10 GLY 4 H -0.00 0.54 0.30 -0.55 8.43 8.73 1o1vA10 GLY 4 HA2 -0.07 -0.01 0.38 -0.51 4.01 3.81 1o1vA10 GLY 4 HA3 -0.16 0.04 0.53 -0.51 4.01 3.90 1o1vA10 LYS 5 H -0.21 -0.08 0.20 -0.55 8.42 7.78 1o1vA10 LYS 5 HA -0.00 0.19 0.63 -0.75 4.32 4.38 1o1vA10 LYS 5 HB2 -0.11 -0.11 0.09 -0.04 1.87 1.70 1o1vA10 LYS 5 HB3 -0.02 0.04 0.06 -0.04 1.79 1.82 1o1vA10 LYS 5 HG2 0.05 0.08 -0.03 -0.04 1.46 1.52 1o1vA10 LYS 5 HG3 -0.03 -0.08 0.00 -0.04 1.46 1.31 1o1vA10 LYS 5 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 1o1vA10 LYS 5 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 1o1vA10 LYS 5 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.94 1o1vA10 LYS 5 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.89 1o1vA10 PHE 6 H 0.14 0.56 0.20 -0.55 8.34 8.69 1o1vA10 PHE 6 HA 0.00 0.10 0.82 -0.75 4.62 4.79 1o1vA10 PHE 6 HB2 0.02 0.07 0.00 -0.04 3.15 3.20 1o1vA10 PHE 6 HB3 0.04 -0.08 -0.08 -0.04 3.06 2.90 1o1vA10 PHE 6 HD2 -0.06 -0.04 -0.33 -0.04 7.28 6.80 1o1vA10 PHE 6 HE2 -0.09 -0.08 -0.38 -0.04 7.38 6.79 1o1vA10 PHE 6 HZ -0.07 -0.21 -0.09 -0.04 7.32 6.91 1o1vA10 GLU 7 H 0.07 0.52 0.28 -0.55 8.60 8.92 1o1vA10 GLU 7 HA 0.05 0.10 0.55 -0.75 4.29 4.23 1o1vA10 GLU 7 HB2 -0.00 -0.02 0.15 -0.04 2.09 2.18 1o1vA10 GLU 7 HB3 0.01 -0.09 0.30 -0.04 1.99 2.17 1o1vA10 GLU 7 HG2 -0.03 0.06 -0.12 -0.04 2.34 2.21 1o1vA10 GLU 7 HG3 -0.06 0.04 -0.01 -0.04 2.34 2.27 1o1vA10 MET 8 H 0.12 0.46 0.45 -0.55 8.47 8.96 1o1vA10 MET 8 HA 0.09 0.06 0.54 -0.75 4.52 4.45 1o1vA10 MET 8 HB2 0.15 -0.01 0.23 -0.04 2.15 2.48 1o1vA10 MET 8 HB3 0.12 -0.06 0.21 -0.04 2.03 2.26 1o1vA10 MET 8 HG2 0.15 -0.05 -0.01 -0.04 2.63 2.68 1o1vA10 MET 8 HG3 0.10 0.00 0.01 -0.04 2.56 2.62 1o1vA10 MET 8 HE3 0.14 -0.01 -0.12 -0.04 2.10 2.06 1o1vA10 GLU 9 H 0.04 0.44 0.46 -0.55 8.60 8.99 1o1vA10 GLU 9 HA -0.01 0.14 0.84 -0.75 4.29 4.51 1o1vA10 GLU 9 HB2 -0.02 -0.03 0.04 -0.04 2.09 2.04 1o1vA10 GLU 9 HB3 -0.01 0.10 -0.26 -0.04 1.99 1.77 1o1vA10 GLU 9 HG2 0.02 0.06 0.11 -0.04 2.34 2.49 1o1vA10 GLU 9 HG3 0.01 -0.05 0.02 -0.04 2.34 2.27 1o1vA10 SER 10 H 0.02 0.17 0.29 -0.55 8.46 8.39 1o1vA10 SER 10 HA 0.01 0.18 0.89 -0.75 4.49 4.81 1o1vA10 SER 10 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 1o1vA10 SER 10 HB3 0.00 -0.05 0.12 -0.04 3.93 3.97 1o1vA10 GLU 11 H 0.04 0.28 0.27 -0.55 8.60 8.65 1o1vA10 GLU 11 HA -0.02 0.19 0.73 -0.75 4.29 4.44 1o1vA10 GLU 11 HB2 0.26 -0.07 -0.04 -0.04 2.09 2.20 1o1vA10 GLU 11 HB3 0.25 0.09 0.20 -0.04 1.99 2.49 1o1vA10 GLU 11 HG2 0.34 -0.00 -0.09 -0.04 2.34 2.54 1o1vA10 GLU 11 HG3 0.08 0.01 -0.09 -0.04 2.34 2.30 1o1vA10 LYS 12 H 0.03 0.36 0.26 -0.55 8.42 8.51 1o1vA10 LYS 12 HA 0.11 0.14 0.77 -0.75 4.32 4.57 1o1vA10 LYS 12 HB2 0.05 0.02 -0.01 -0.04 1.87 1.89 1o1vA10 LYS 12 HB3 0.06 -0.03 0.13 -0.04 1.79 1.91 1o1vA10 LYS 12 HG2 0.03 0.11 -0.14 -0.04 1.46 1.43 1o1vA10 LYS 12 HG3 -0.00 -0.05 -0.36 -0.04 1.46 1.01 1o1vA10 LYS 12 HD2 0.00 -0.00 -0.08 -0.04 1.69 1.57 1o1vA10 LYS 12 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 1o1vA10 LYS 12 HE2 0.01 0.02 -0.07 -0.04 2.99 2.90 1o1vA10 LYS 12 HE3 -0.01 0.00 -0.12 -0.04 2.99 2.82 1o1vA10 ASN 13 H 0.12 0.18 0.16 -0.55 8.53 8.44 1o1vA10 ASN 13 HA 0.12 -0.02 0.37 -0.75 4.76 4.47 1o1vA10 ASN 13 HB2 0.24 0.21 -0.02 -0.04 2.88 3.26 1o1vA10 ASN 13 HB3 0.12 -0.05 0.19 -0.04 2.79 3.01 1o1vA10 ASN 13 HD21 0.07 -0.04 0.09 -0.04 7.03 7.10 1o1vA10 ASN 13 HD22 0.06 0.05 0.06 -0.04 7.74 7.87 1o1vA10 TYR 14 H 0.26 0.09 -0.28 -0.55 8.29 7.81 1o1vA10 TYR 14 HA 0.07 0.19 0.36 -0.75 4.56 4.43 1o1vA10 TYR 14 HB2 0.16 0.06 -0.07 -0.04 3.06 3.16 1o1vA10 TYR 14 HB3 0.08 -0.05 0.06 -0.04 2.98 3.02 1o1vA10 TYR 14 HD2 0.14 -0.03 -0.23 -0.04 7.15 6.99 1o1vA10 TYR 14 HE2 0.12 0.01 -0.09 -0.04 6.85 6.85 1o1vA10 ASP 15 H 0.23 0.13 0.01 -0.55 8.40 8.21 1o1vA10 ASP 15 HA 0.12 0.10 0.32 -0.75 4.63 4.42 1o1vA10 ASP 15 HB2 0.06 0.05 -0.01 -0.04 2.71 2.77 1o1vA10 ASP 15 HB3 0.13 0.05 0.06 -0.04 2.70 2.90 1o1vA10 GLU 16 H 0.04 -0.00 -0.42 -0.55 8.60 7.67 1o1vA10 GLU 16 HA -0.03 0.08 0.35 -0.75 4.29 3.93 1o1vA10 GLU 16 HB2 0.02 -0.02 0.04 -0.04 2.09 2.08 1o1vA10 GLU 16 HB3 0.03 0.03 0.03 -0.04 1.99 2.04 1o1vA10 GLU 16 HG2 0.01 0.02 -0.04 -0.04 2.34 2.30 1o1vA10 GLU 16 HG3 -0.02 0.04 -0.24 -0.04 2.34 2.08 1o1vA10 PHE 17 H -0.05 0.51 -0.15 -0.55 8.34 8.10 1o1vA10 PHE 17 HA -0.28 0.00 0.27 -0.75 4.62 3.86 1o1vA10 PHE 17 HB2 -0.63 0.08 0.11 -0.04 3.15 2.67 1o1vA10 PHE 17 HB3 -1.25 0.06 0.14 -0.04 3.06 1.97 1o1vA10 PHE 17 HD2 -0.49 0.02 -0.28 -0.04 7.28 6.49 1o1vA10 PHE 17 HE2 -0.13 -0.00 -0.26 -0.04 7.38 6.94 1o1vA10 PHE 17 HZ -0.17 0.02 -0.18 -0.04 7.32 6.96 1o1vA10 MET 18 H -0.29 0.61 -0.19 -0.55 8.47 8.05 1o1vA10 MET 18 HA -0.37 0.04 0.29 -0.75 4.52 3.73 1o1vA10 MET 18 HB2 -0.17 0.03 0.05 -0.04 2.15 2.02 1o1vA10 MET 18 HB3 -0.15 -0.04 -0.11 -0.04 2.03 1.69 1o1vA10 MET 18 HG2 -0.78 0.07 -0.03 -0.04 2.63 1.85 1o1vA10 MET 18 HG3 -0.50 -0.04 -0.10 -0.04 2.56 1.89 1o1vA10 MET 18 HE3 -0.16 -0.00 -0.13 -0.04 2.10 1.77 1o1vA10 LYS 19 H -0.14 0.65 -0.10 -0.55 8.42 8.28 1o1vA10 LYS 19 HA -0.11 -0.00 0.41 -0.75 4.32 3.86 1o1vA10 LYS 19 HB2 -0.06 -0.04 0.11 -0.04 1.87 1.84 1o1vA10 LYS 19 HB3 -0.09 0.10 0.17 -0.04 1.79 1.92 1o1vA10 LYS 19 HG2 -0.05 -0.06 -0.03 -0.04 1.46 1.28 1o1vA10 LYS 19 HG3 -0.08 0.04 -0.26 -0.04 1.46 1.12 1o1vA10 LYS 19 HD2 -0.07 0.00 0.11 -0.04 1.69 1.69 1o1vA10 LYS 19 HD3 -0.04 -0.04 0.03 -0.04 1.68 1.59 1o1vA10 LYS 19 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.90 1o1vA10 LYS 19 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 1o1vA10 LEU 20 H -0.25 0.53 -0.30 -0.55 8.37 7.80 1o1vA10 LEU 20 HA -0.18 0.02 0.41 -0.75 4.35 3.85 1o1vA10 LEU 20 HB2 -0.38 0.11 0.04 -0.04 1.64 1.37 1o1vA10 LEU 20 HB3 -0.23 -0.08 -0.06 -0.04 1.64 1.22 1o1vA10 LEU 20 HG -0.13 0.10 0.01 -0.04 1.64 1.57 1o1vA10 LEU 20 HD13 -0.08 -0.04 -0.13 -0.04 0.93 0.64 1o1vA10 LEU 20 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.71 1o1vA10 LEU 21 H -0.60 0.55 -0.11 -0.55 8.37 7.67 1o1vA10 LEU 21 HA -0.57 -0.04 0.36 -0.75 4.35 3.34 1o1vA10 LEU 21 HB2 -1.02 -0.03 -0.01 -0.04 1.64 0.54 1o1vA10 LEU 21 HB3 -0.44 0.06 0.01 -0.04 1.64 1.23 1o1vA10 LEU 21 HG -0.24 0.04 -0.22 -0.04 1.64 1.18 1o1vA10 LEU 21 HD13 -0.78 -0.01 -0.09 -0.04 0.93 0.00 1o1vA10 LEU 21 HD23 -0.19 -0.03 -0.15 -0.04 0.89 0.47 1o1vA10 GLY 22 H -0.22 0.39 -0.49 -0.55 8.43 7.56 1o1vA10 GLY 22 HA2 -0.11 0.05 0.31 -0.51 4.01 3.76 1o1vA10 GLY 22 HA3 -0.10 0.06 0.72 -0.51 4.01 4.18 1o1vA10 ILE 23 H -0.10 0.29 0.17 -0.55 8.25 8.05 1o1vA10 ILE 23 HA -0.06 0.11 0.80 -0.75 4.18 4.28 1o1vA10 ILE 23 HB -0.10 -0.03 -0.26 -0.04 1.89 1.46 1o1vA10 ILE 23 HG12 -0.17 -0.00 -0.70 -0.04 1.49 0.57 1o1vA10 ILE 23 HG13 -0.16 -0.09 -0.18 -0.04 1.21 0.74 1o1vA10 ILE 23 HG23 -0.02 0.03 -0.12 -0.04 0.93 0.78 1o1vA10 ILE 23 HD13 -0.10 0.02 -0.12 -0.04 0.88 0.64 1o1vA10 SER 24 H -0.01 0.13 0.11 -0.55 8.46 8.14 1o1vA10 SER 24 HA -0.01 0.18 0.50 -0.75 4.49 4.40 1o1vA10 SER 24 HB2 -0.00 0.15 0.10 -0.04 3.95 4.16 1o1vA10 SER 24 HB3 0.01 -0.08 0.05 -0.04 3.93 3.87 1o1vA10 SER 25 H 0.01 0.18 0.18 -0.55 8.46 8.28 1o1vA10 SER 25 HA 0.02 0.15 0.49 -0.75 4.49 4.40 1o1vA10 SER 25 HB2 0.01 0.09 0.12 -0.04 3.95 4.13 1o1vA10 SER 25 HB3 0.01 -0.02 0.15 -0.04 3.93 4.04 1o1vA10 ASP 26 H 0.02 0.14 0.03 -0.55 8.40 8.04 1o1vA10 ASP 26 HA 0.04 0.08 0.30 -0.75 4.63 4.29 1o1vA10 ASP 26 HB2 0.04 0.07 0.02 -0.04 2.71 2.79 1o1vA10 ASP 26 HB3 0.03 0.04 0.11 -0.04 2.70 2.83 1o1vA10 VAL 27 H 0.05 0.06 -0.42 -0.55 8.24 7.38 1o1vA10 VAL 27 HA 0.11 0.08 0.38 -0.75 4.13 3.94 1o1vA10 VAL 27 HB 0.14 0.04 -0.02 -0.04 2.12 2.24 1o1vA10 VAL 27 HG13 0.09 0.02 -0.03 -0.04 0.97 1.00 1o1vA10 VAL 27 HG23 0.05 0.02 -0.11 -0.04 0.95 0.86 1o1vA10 ILE 28 H 0.07 0.31 -0.30 -0.55 8.25 7.79 1o1vA10 ILE 28 HA 0.23 0.03 0.42 -0.75 4.18 4.11 1o1vA10 ILE 28 HB 0.08 0.09 0.19 -0.04 1.89 2.20 1o1vA10 ILE 28 HG12 0.09 -0.06 -0.06 -0.04 1.49 1.42 1o1vA10 ILE 28 HG13 0.05 0.12 -0.06 -0.04 1.21 1.28 1o1vA10 ILE 28 HG23 0.19 -0.03 -0.16 -0.04 0.93 0.89 1o1vA10 ILE 28 HD13 -0.00 -0.01 -0.12 -0.04 0.88 0.70 1o1vA10 GLU 29 H 0.07 0.66 -0.06 -0.55 8.60 8.72 1o1vA10 GLU 29 HA 0.05 -0.01 0.29 -0.75 4.29 3.87 1o1vA10 GLU 29 HB2 0.04 0.07 0.12 -0.04 2.09 2.28 1o1vA10 GLU 29 HB3 0.03 -0.01 0.01 -0.04 1.99 1.98 1o1vA10 GLU 29 HG2 0.04 0.07 -0.04 -0.04 2.34 2.37 1o1vA10 GLU 29 HG3 0.03 -0.01 -0.02 -0.04 2.34 2.30 1o1vA10 LYS 30 H 0.07 0.61 -0.09 -0.55 8.42 8.45 1o1vA10 LYS 30 HA 0.05 0.02 0.36 -0.75 4.32 3.99 1o1vA10 LYS 30 HB2 0.08 0.05 0.12 -0.04 1.87 2.08 1o1vA10 LYS 30 HB3 0.01 -0.13 -0.01 -0.04 1.79 1.62 1o1vA10 LYS 30 HG2 0.03 -0.02 0.00 -0.04 1.46 1.43 1o1vA10 LYS 30 HG3 0.05 0.09 0.07 -0.04 1.46 1.63 1o1vA10 LYS 30 HD2 0.08 -0.03 -0.13 -0.04 1.69 1.57 1o1vA10 LYS 30 HD3 0.05 0.03 -0.08 -0.04 1.68 1.63 1o1vA10 LYS 30 HE2 0.04 0.00 -0.04 -0.04 2.99 2.95 1o1vA10 LYS 30 HE3 0.04 -0.05 -0.05 -0.04 2.99 2.90 1o1vA10 ALA 31 H 0.12 0.67 -0.18 -0.55 8.40 8.46 1o1vA10 ALA 31 HA 0.21 -0.23 0.38 -0.75 4.34 3.94 1o1vA10 ALA 31 HB3 0.26 -0.01 0.06 -0.04 1.41 1.68 1o1vA10 ARG 32 H -0.01 0.62 -0.11 -0.55 8.46 8.42 1o1vA10 ARG 32 HA -0.36 0.02 0.44 -0.75 4.34 3.68 1o1vA10 ARG 32 HB2 -0.05 0.05 0.14 -0.04 1.90 1.99 1o1vA10 ARG 32 HB3 -0.13 -0.04 0.00 -0.04 1.80 1.60 1o1vA10 ARG 32 HG2 -0.78 -0.04 -0.01 -0.04 1.67 0.80 1o1vA10 ARG 32 HG3 -0.09 0.14 -0.01 -0.04 1.67 1.67 1o1vA10 ARG 32 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.17 1o1vA10 ARG 32 HD3 0.18 -0.22 -0.04 -0.04 3.22 3.10 1o1vA10 ASN 33 H 0.02 0.45 -0.02 -0.55 8.53 8.44 1o1vA10 ASN 33 HA 0.00 -0.04 0.40 -0.75 4.76 4.38 1o1vA10 ASN 33 HB2 0.07 0.05 0.14 -0.04 2.88 3.09 1o1vA10 ASN 33 HB3 0.04 -0.07 0.04 -0.04 2.79 2.76 1o1vA10 ASN 33 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 1o1vA10 ASN 33 HD22 0.01 -0.06 0.01 -0.04 7.74 7.67 1o1vA10 PHE 34 H 0.17 0.44 -0.25 -0.55 8.34 8.15 1o1vA10 PHE 34 HA -0.01 -0.00 0.47 -0.75 4.62 4.32 1o1vA10 PHE 34 HB2 -0.01 -0.08 0.12 -0.04 3.15 3.13 1o1vA10 PHE 34 HB3 0.02 -0.01 0.09 -0.04 3.06 3.12 1o1vA10 PHE 34 HD2 0.02 0.03 -0.18 -0.04 7.28 7.10 1o1vA10 PHE 34 HE2 0.02 0.09 -0.14 -0.04 7.38 7.31 1o1vA10 PHE 34 HZ -0.01 0.05 -0.06 -0.04 7.32 7.26 1o1vA10 LYS 35 H -1.13 0.04 0.16 -0.55 8.42 6.94 1o1vA10 LYS 35 HA -0.13 0.24 0.87 -0.75 4.32 4.55 1o1vA10 LYS 35 HB2 -0.43 -0.13 0.18 -0.04 1.87 1.45 1o1vA10 LYS 35 HB3 -0.16 0.14 0.01 -0.04 1.79 1.73 1o1vA10 LYS 35 HG2 -0.11 0.10 0.09 -0.04 1.46 1.50 1o1vA10 LYS 35 HG3 -0.19 -0.00 0.02 -0.04 1.46 1.24 1o1vA10 LYS 35 HD2 -0.15 -0.07 0.04 -0.04 1.69 1.48 1o1vA10 LYS 35 HD3 -0.09 -0.01 0.01 -0.04 1.68 1.55 1o1vA10 LYS 35 HE2 -0.07 0.02 0.03 -0.04 2.99 2.92 1o1vA10 LYS 35 HE3 -0.06 -0.05 0.02 -0.04 2.99 2.86 1o1vA10 ILE 36 H 0.08 0.23 0.09 -0.55 8.25 8.10 1o1vA10 ILE 36 HA 0.46 0.11 0.52 -0.75 4.18 4.52 1o1vA10 ILE 36 HB 0.22 -0.06 0.18 -0.04 1.89 2.19 1o1vA10 ILE 36 HG12 0.40 -0.12 0.01 -0.04 1.49 1.75 1o1vA10 ILE 36 HG13 0.27 0.16 0.02 -0.04 1.21 1.62 1o1vA10 ILE 36 HG23 0.30 -0.01 -0.21 -0.04 0.93 0.97 1o1vA10 ILE 36 HD13 0.30 -0.02 -0.07 -0.04 0.88 1.06 1o1vA10 VAL 37 H 0.32 0.25 0.29 -0.55 8.24 8.54 1o1vA10 VAL 37 HA 0.12 0.07 0.80 -0.75 4.13 4.37 1o1vA10 VAL 37 HB 0.24 -0.04 0.22 -0.04 2.12 2.49 1o1vA10 VAL 37 HG13 0.12 -0.02 -0.10 -0.04 0.97 0.93 1o1vA10 VAL 37 HG23 -0.03 0.03 0.05 -0.04 0.95 0.96 1o1vA10 THR 38 H 0.20 0.36 0.42 -0.55 8.28 8.72 1o1vA10 THR 38 HA 0.19 -0.02 0.63 -0.75 4.39 4.44 1o1vA10 THR 38 HB 0.20 -0.02 0.13 -0.04 4.32 4.59 1o1vA10 THR 38 HG23 0.15 0.03 -0.11 -0.04 1.22 1.25 1o1vA10 GLU 39 H -0.01 0.54 0.22 -0.55 8.60 8.80 1o1vA10 GLU 39 HA 0.11 0.23 0.66 -0.75 4.29 4.54 1o1vA10 GLU 39 HB2 0.19 0.02 -0.20 -0.04 2.09 2.07 1o1vA10 GLU 39 HB3 0.05 -0.04 -0.09 -0.04 1.99 1.87 1o1vA10 GLU 39 HG2 0.03 0.04 -0.25 -0.04 2.34 2.12 1o1vA10 GLU 39 HG3 0.03 -0.05 -0.24 -0.04 2.34 2.04 1o1vA10 VAL 40 H -0.03 0.51 0.13 -0.55 8.24 8.31 1o1vA10 VAL 40 HA -0.34 0.10 0.90 -0.75 4.13 4.03 1o1vA10 VAL 40 HB -0.15 -0.05 -0.43 -0.04 2.12 1.45 1o1vA10 VAL 40 HG13 -0.19 -0.03 -0.13 -0.04 0.97 0.59 1o1vA10 VAL 40 HG23 -1.63 0.01 -0.40 -0.04 0.95 -1.10 1o1vA10 GLN 41 H -0.01 0.33 -0.08 -0.55 8.47 8.16 1o1vA10 GLN 41 HA -0.02 0.05 0.78 -0.75 4.36 4.42 1o1vA10 GLN 41 HB2 0.00 0.09 0.21 -0.04 2.15 2.41 1o1vA10 GLN 41 HB3 -0.02 0.01 0.13 -0.04 2.02 2.10 1o1vA10 GLN 41 HG2 -0.00 -0.00 -0.03 -0.04 2.40 2.32 1o1vA10 GLN 41 HG3 -0.00 -0.05 -0.49 -0.04 2.39 1.80 1o1vA10 GLN 41 HE21 0.03 -0.03 -0.11 -0.04 6.97 6.82 1o1vA10 GLN 41 HE22 0.03 -0.01 -0.06 -0.04 7.69 7.61 1o1vA10 GLN 42 H 0.00 0.26 0.10 -0.55 8.47 8.28 1o1vA10 GLN 42 HA -0.46 -0.02 0.47 -0.75 4.36 3.60 1o1vA10 GLN 42 HB2 0.02 0.18 0.18 -0.04 2.15 2.49 1o1vA10 GLN 42 HB3 -0.06 -0.01 0.07 -0.04 2.02 1.98 1o1vA10 GLN 42 HG2 -0.35 -0.20 -0.09 -0.04 2.40 1.73 1o1vA10 GLN 42 HG3 -1.37 -0.01 0.04 -0.04 2.39 1.01 1o1vA10 GLN 42 HE21 0.46 -0.04 -0.13 -0.04 6.97 7.21 1o1vA10 GLN 42 HE22 0.30 -0.02 -0.08 -0.04 7.69 7.84 1o1vA10 ASP 43 H -0.58 0.56 0.14 -0.55 8.40 7.98 1o1vA10 ASP 43 HA -0.13 0.09 0.68 -0.75 4.63 4.52 1o1vA10 ASP 43 HB2 -0.10 0.16 -0.29 -0.04 2.71 2.43 1o1vA10 ASP 43 HB3 -0.15 -0.08 -0.12 -0.04 2.70 2.32 1o1vA10 GLY 44 H -0.16 0.14 0.01 -0.55 8.43 7.87 1o1vA10 GLY 44 HA2 -0.06 0.02 0.38 -0.51 4.01 3.84 1o1vA10 GLY 44 HA3 -0.05 0.07 0.35 -0.51 4.01 3.87 1o1vA10 GLN 45 H -0.11 0.08 -0.01 -0.55 8.47 7.88 1o1vA10 GLN 45 HA 0.18 -0.03 0.37 -0.75 4.36 4.12 1o1vA10 GLN 45 HB2 0.03 0.22 0.27 -0.04 2.15 2.63 1o1vA10 GLN 45 HB3 0.08 -0.04 0.11 -0.04 2.02 2.13 1o1vA10 GLN 45 HG2 0.04 0.03 -0.03 -0.04 2.40 2.39 1o1vA10 GLN 45 HG3 0.08 -0.03 -0.00 -0.04 2.39 2.40 1o1vA10 GLN 45 HE21 0.01 0.08 -0.08 -0.04 6.97 6.94 1o1vA10 GLN 45 HE22 0.00 -0.06 -0.08 -0.04 7.69 7.51 1o1vA10 ASP 46 H -0.08 0.57 -0.61 -0.55 8.40 7.73 1o1vA10 ASP 46 HA -0.01 0.19 0.85 -0.75 4.63 4.91 1o1vA10 ASP 46 HB2 -0.03 -0.01 0.10 -0.04 2.71 2.73 1o1vA10 ASP 46 HB3 -0.08 0.14 0.08 -0.04 2.70 2.79 1o1vA10 PHE 47 H -0.24 0.41 0.16 -0.55 8.34 8.11 1o1vA10 PHE 47 HA -0.11 0.11 0.62 -0.75 4.62 4.48 1o1vA10 PHE 47 HB2 -1.84 0.02 0.05 -0.04 3.15 1.33 1o1vA10 PHE 47 HB3 -0.09 -0.03 -0.09 -0.04 3.06 2.81 1o1vA10 PHE 47 HD2 0.03 0.06 -0.31 -0.04 7.28 7.03 1o1vA10 PHE 47 HE2 0.01 -0.00 -0.10 -0.04 7.38 7.24 1o1vA10 PHE 47 HZ -0.01 -0.00 -0.09 -0.04 7.32 7.18 1o1vA10 THR 48 H -0.02 0.42 0.01 -0.55 8.28 8.13 1o1vA10 THR 48 HA 0.08 0.13 0.85 -0.75 4.39 4.69 1o1vA10 THR 48 HB 0.02 0.01 0.21 -0.04 4.32 4.52 1o1vA10 THR 48 HG23 0.06 0.01 -0.05 -0.04 1.22 1.20 1o1vA10 TRP 49 H 0.35 0.36 0.12 -0.55 7.97 8.25 1o1vA10 TRP 49 HA 0.16 -0.07 0.53 -0.75 4.62 4.48 1o1vA10 TRP 49 HB2 0.33 -0.03 -0.08 -0.04 3.23 3.41 1o1vA10 TRP 49 HB3 0.27 -0.04 -0.07 -0.04 3.23 3.35 1o1vA10 TRP 49 HD1 0.11 -0.02 -0.21 -0.04 7.22 7.07 1o1vA10 TRP 49 HE1 0.09 -0.03 -0.06 -0.04 10.20 10.17 1o1vA10 TRP 49 HE3 0.32 -0.01 -0.12 -0.04 7.59 7.74 1o1vA10 TRP 49 HZ2 0.02 -0.02 -0.12 -0.04 7.44 7.28 1o1vA10 TRP 49 HZ3 0.06 -0.01 -0.10 -0.04 7.13 7.04 1o1vA10 TRP 49 HH2 0.17 -0.04 -0.12 -0.04 7.19 7.16 1o1vA10 SER 50 H -0.20 0.55 0.43 -0.55 8.46 8.69 1o1vA10 SER 50 HA 0.19 0.08 0.87 -0.75 4.49 4.88 1o1vA10 SER 50 HB2 -0.05 -0.03 -0.07 -0.04 3.95 3.76 1o1vA10 SER 50 HB3 -0.06 0.01 0.09 -0.04 3.93 3.93 1o1vA10 GLN 51 H 0.04 0.57 0.31 -0.55 8.47 8.85 1o1vA10 GLN 51 HA 0.15 0.08 0.83 -0.75 4.36 4.67 1o1vA10 GLN 51 HB2 0.19 -0.05 0.07 -0.04 2.15 2.31 1o1vA10 GLN 51 HB3 0.23 0.02 -0.14 -0.04 2.02 2.09 1o1vA10 GLN 51 HG2 0.33 -0.07 -0.49 -0.04 2.40 2.13 1o1vA10 GLN 51 HG3 0.14 -0.02 -0.15 -0.04 2.39 2.32 1o1vA10 GLN 51 HE21 0.18 -0.02 -0.11 -0.04 6.97 6.98 1o1vA10 GLN 51 HE22 0.27 -0.01 -0.06 -0.04 7.69 7.85 1o1vA10 HIS 52 H 0.17 0.36 0.02 -0.55 8.41 8.42 1o1vA10 HIS 52 HA 0.12 0.31 0.73 -0.75 4.63 5.03 1o1vA10 HIS 52 HB2 0.22 -0.01 0.20 -0.04 3.26 3.64 1o1vA10 HIS 52 HB3 0.13 0.02 0.03 -0.04 3.20 3.34 1o1vA10 HIS 52 HD2 0.10 0.14 -0.05 -0.04 6.97 7.12 1o1vA10 HIS 52 HE1 0.07 -0.01 -0.09 -0.04 7.75 7.67 1o1vA10 TYR 53 H -0.40 0.79 -0.01 -0.55 8.29 8.13 1o1vA10 TYR 53 HA 0.24 0.10 0.69 -0.75 4.56 4.83 1o1vA10 TYR 53 HB2 0.13 -0.03 -0.09 -0.04 3.06 3.03 1o1vA10 TYR 53 HB3 0.16 0.02 -0.41 -0.04 2.98 2.71 1o1vA10 TYR 53 HD2 0.09 -0.05 -0.41 -0.04 7.15 6.74 1o1vA10 TYR 53 HE2 0.10 -0.04 -0.28 -0.04 6.85 6.59 1o1vA10 SER 54 H 0.07 0.22 -0.01 -0.55 8.46 8.20 1o1vA10 SER 54 HA -0.16 0.09 0.14 -0.75 4.49 3.81 1o1vA10 SER 54 HB2 0.09 0.11 -0.15 -0.04 3.95 3.96 1o1vA10 SER 54 HB3 0.03 0.01 0.02 -0.04 3.93 3.94 1o1vA10 GLY 55 H -0.93 0.13 -0.01 -0.55 8.43 7.08 1o1vA10 GLY 55 HA2 -0.45 0.03 0.26 -0.51 4.01 3.33 1o1vA10 GLY 55 HA3 -0.59 0.11 0.56 -0.51 4.01 3.58 1o1vA10 GLY 56 H -1.96 -0.09 -0.67 -0.55 8.43 5.17 1o1vA10 GLY 56 HA2 -0.23 -0.08 0.00 -0.51 4.01 3.19 1o1vA10 GLY 56 HA3 -0.20 0.04 0.21 -0.51 4.01 3.56 1o1vA10 HIS 57 H -0.94 0.53 -0.39 -0.55 8.41 7.05 1o1vA10 HIS 57 HA -0.21 0.03 0.51 -0.75 4.63 4.21 1o1vA10 HIS 57 HB2 -0.95 -0.03 0.02 -0.04 3.26 2.26 1o1vA10 HIS 57 HB3 -0.24 -0.04 0.05 -0.04 3.20 2.93 1o1vA10 HIS 57 HD2 -0.15 -0.02 -0.01 -0.04 6.97 6.75 1o1vA10 HIS 57 HE1 -0.09 -0.14 0.01 -0.04 7.75 7.48 1o1vA10 THR 58 H 0.05 0.08 0.21 -0.55 8.28 8.08 1o1vA10 THR 58 HA 0.17 0.28 0.78 -0.75 4.39 4.86 1o1vA10 THR 58 HB 0.13 -0.06 0.07 -0.04 4.32 4.42 1o1vA10 THR 58 HG23 0.11 -0.03 -0.16 -0.04 1.22 1.10 1o1vA10 MET 59 H 0.21 0.54 0.38 -0.55 8.47 9.05 1o1vA10 MET 59 HA 0.15 0.14 0.58 -0.75 4.52 4.63 1o1vA10 MET 59 HB2 0.23 0.05 -0.05 -0.04 2.15 2.35 1o1vA10 MET 59 HB3 0.15 -0.02 0.05 -0.04 2.03 2.17 1o1vA10 MET 59 HG2 0.09 -0.01 -0.17 -0.04 2.63 2.50 1o1vA10 MET 59 HG3 0.08 0.03 0.04 -0.04 2.56 2.67 1o1vA10 MET 59 HE3 -0.00 0.02 -0.05 -0.04 2.10 2.03 1o1vA10 THR 60 H 0.10 0.18 -0.00 -0.55 8.28 8.01 1o1vA10 THR 60 HA 0.13 0.24 0.98 -0.75 4.39 4.99 1o1vA10 THR 60 HB 0.08 -0.04 0.14 -0.04 4.32 4.46 1o1vA10 THR 60 HG23 0.09 0.02 -0.07 -0.04 1.22 1.21 1o1vA10 ASN 61 H 0.21 0.09 -0.04 -0.55 8.53 8.24 1o1vA10 ASN 61 HA 0.12 0.05 0.53 -0.75 4.76 4.70 1o1vA10 ASN 61 HB2 0.12 -0.05 0.03 -0.04 2.88 2.94 1o1vA10 ASN 61 HB3 0.25 -0.01 -0.07 -0.04 2.79 2.91 1o1vA10 ASN 61 HD21 0.05 -0.06 0.10 -0.04 7.03 7.08 1o1vA10 ASN 61 HD22 0.06 0.09 0.08 -0.04 7.74 7.92 1o1vA10 LYS 62 H 0.18 0.23 0.24 -0.55 8.42 8.52 1o1vA10 LYS 62 HA 0.14 0.24 0.68 -0.75 4.32 4.63 1o1vA10 LYS 62 HB2 0.03 -0.05 0.06 -0.04 1.87 1.87 1o1vA10 LYS 62 HB3 0.09 0.13 -0.05 -0.04 1.79 1.91 1o1vA10 LYS 62 HG2 0.08 -0.01 0.01 -0.04 1.46 1.50 1o1vA10 LYS 62 HG3 0.07 -0.02 -0.10 -0.04 1.46 1.38 1o1vA10 LYS 62 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.62 1o1vA10 LYS 62 HD3 0.05 0.04 -0.05 -0.04 1.68 1.68 1o1vA10 LYS 62 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.96 1o1vA10 LYS 62 HE3 0.05 0.01 -0.00 -0.04 2.99 3.01 1o1vA10 PHE 63 H -0.32 0.32 0.24 -0.55 8.34 8.03 1o1vA10 PHE 63 HA 0.04 0.10 0.56 -0.75 4.62 4.57 1o1vA10 PHE 63 HB2 -0.02 0.06 -0.01 -0.04 3.15 3.14 1o1vA10 PHE 63 HB3 0.01 0.08 -0.24 -0.04 3.06 2.86 1o1vA10 PHE 63 HD2 -0.02 -0.00 -0.49 -0.04 7.28 6.73 1o1vA10 PHE 63 HE2 -0.35 -0.01 -0.17 -0.04 7.38 6.80 1o1vA10 PHE 63 HZ -0.61 -0.01 -0.12 -0.04 7.32 6.53 1o1vA10 THR 64 H 0.22 0.27 0.10 -0.55 8.28 8.32 1o1vA10 THR 64 HA 0.12 0.24 0.90 -0.75 4.39 4.90 1o1vA10 THR 64 HB 0.07 0.11 -0.04 -0.04 4.32 4.42 1o1vA10 THR 64 HG23 0.03 -0.01 -0.13 -0.04 1.22 1.06 1o1vA10 VAL 65 H 0.20 0.39 0.17 -0.55 8.24 8.45 1o1vA10 VAL 65 HA 0.08 0.18 0.42 -0.75 4.13 4.06 1o1vA10 VAL 65 HB 0.02 -0.15 -0.08 -0.04 2.12 1.86 1o1vA10 VAL 65 HG13 0.06 0.03 -0.18 -0.04 0.97 0.84 1o1vA10 VAL 65 HG23 0.14 0.01 -0.01 -0.04 0.95 1.05 1o1vA10 GLY 66 H -0.02 0.55 0.41 -0.55 8.43 8.82 1o1vA10 GLY 66 HA2 -0.01 -0.05 0.39 -0.51 4.01 3.83 1o1vA10 GLY 66 HA3 0.01 0.05 0.60 -0.51 4.01 4.16 1o1vA10 LYS 67 H 0.02 0.34 -0.17 -0.55 8.42 8.06 1o1vA10 LYS 67 HA 0.00 0.07 0.75 -0.75 4.32 4.39 1o1vA10 LYS 67 HB2 0.05 0.07 -0.10 -0.04 1.87 1.85 1o1vA10 LYS 67 HB3 0.03 -0.05 0.11 -0.04 1.79 1.85 1o1vA10 LYS 67 HG2 0.02 0.03 -0.05 -0.04 1.46 1.42 1o1vA10 LYS 67 HG3 0.03 0.06 -0.58 -0.04 1.46 0.93 1o1vA10 LYS 67 HD2 0.04 -0.03 -0.09 -0.04 1.69 1.58 1o1vA10 LYS 67 HD3 0.03 -0.03 -0.02 -0.04 1.68 1.62 1o1vA10 LYS 67 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1o1vA10 LYS 67 HE3 0.03 0.03 -0.05 -0.04 2.99 2.95 1o1vA10 GLU 68 H 0.01 0.08 0.20 -0.55 8.60 8.34 1o1vA10 GLU 68 HA -0.02 0.30 0.86 -0.75 4.29 4.68 1o1vA10 GLU 68 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 1o1vA10 GLU 68 HB3 0.00 -0.03 0.10 -0.04 1.99 2.02 1o1vA10 GLU 68 HG2 -0.01 -0.01 -0.01 -0.04 2.34 2.27 1o1vA10 GLU 68 HG3 -0.03 0.04 -0.09 -0.04 2.34 2.22 1o1vA10 SER 69 H 0.01 0.32 0.41 -0.55 8.46 8.66 1o1vA10 SER 69 HA 0.05 0.08 0.57 -0.75 4.49 4.44 1o1vA10 SER 69 HB2 0.13 0.02 0.04 -0.04 3.95 4.10 1o1vA10 SER 69 HB3 0.07 -0.04 0.04 -0.04 3.93 3.96 1o1vA10 ASN 70 H 0.03 0.16 0.14 -0.55 8.53 8.33 1o1vA10 ASN 70 HA 0.02 0.05 0.60 -0.75 4.76 4.68 1o1vA10 ASN 70 HB2 0.01 -0.03 0.11 -0.04 2.88 2.93 1o1vA10 ASN 70 HB3 0.00 -0.01 0.21 -0.04 2.79 2.95 1o1vA10 ASN 70 HD21 -0.01 -0.02 -0.01 -0.04 7.03 6.95 1o1vA10 ASN 70 HD22 -0.03 0.01 -0.06 -0.04 7.74 7.61 1o1vA10 ILE 71 H 0.02 0.35 0.50 -0.55 8.25 8.58 1o1vA10 ILE 71 HA -0.03 0.05 0.68 -0.75 4.18 4.12 1o1vA10 ILE 71 HB 0.18 0.07 0.01 -0.04 1.89 2.11 1o1vA10 ILE 71 HG12 0.08 0.09 0.06 -0.04 1.49 1.68 1o1vA10 ILE 71 HG13 0.13 -0.03 -0.07 -0.04 1.21 1.19 1o1vA10 ILE 71 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.83 1o1vA10 ILE 71 HD13 -0.03 -0.02 -0.18 -0.04 0.88 0.61 1o1vA10 GLN 72 H -0.12 0.18 0.22 -0.55 8.47 8.19 1o1vA10 GLN 72 HA -0.43 0.20 0.78 -0.75 4.36 4.16 1o1vA10 GLN 72 HB2 -0.14 -0.08 0.04 -0.04 2.15 1.93 1o1vA10 GLN 72 HB3 -0.13 0.12 -0.12 -0.04 2.02 1.85 1o1vA10 GLN 72 HG2 -0.05 0.07 0.03 -0.04 2.40 2.41 1o1vA10 GLN 72 HG3 -0.07 -0.16 -0.14 -0.04 2.39 1.98 1o1vA10 GLN 72 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1o1vA10 GLN 72 HE22 0.01 0.07 -0.03 -0.04 7.69 7.69 1o1vA10 THR 73 H -0.22 0.44 -0.03 -0.55 8.28 7.93 1o1vA10 THR 73 HA -0.11 0.16 0.76 -0.75 4.39 4.44 1o1vA10 THR 73 HB -0.09 -0.02 0.02 -0.04 4.32 4.18 1o1vA10 THR 73 HG23 -0.08 0.03 -0.25 -0.04 1.22 0.88 1o1vA10 MET 74 H -0.10 0.21 -0.27 -0.55 8.47 7.77 1o1vA10 MET 74 HA -0.05 0.04 0.22 -0.75 4.52 3.98 1o1vA10 MET 74 HB2 -0.12 0.12 -0.10 -0.04 2.15 2.01 1o1vA10 MET 74 HB3 -0.03 0.02 0.10 -0.04 2.03 2.08 1o1vA10 MET 74 HG2 -0.84 0.01 -0.14 -0.04 2.63 1.61 1o1vA10 MET 74 HG3 -0.30 0.04 -0.09 -0.04 2.56 2.17 1o1vA10 MET 74 HE3 -0.63 0.01 -0.15 -0.04 2.10 1.29 1o1vA10 GLY 75 H -0.07 0.01 -0.19 -0.55 8.43 7.63 1o1vA10 GLY 75 HA2 -0.06 0.02 0.19 -0.51 4.01 3.64 1o1vA10 GLY 75 HA3 -0.03 0.03 0.26 -0.51 4.01 3.76 1o1vA10 GLY 76 H -0.09 -0.05 -0.78 -0.55 8.43 6.97 1o1vA10 GLY 76 HA2 -0.04 0.09 0.73 -0.51 4.01 4.27 1o1vA10 GLY 76 HA3 -0.06 0.03 0.36 -0.51 4.01 3.83 1o1vA10 LYS 77 H -0.06 0.30 0.19 -0.55 8.42 8.29 1o1vA10 LYS 77 HA -0.04 0.04 0.55 -0.75 4.32 4.12 1o1vA10 LYS 77 HB2 -0.03 0.08 0.27 -0.04 1.87 2.16 1o1vA10 LYS 77 HB3 0.02 -0.02 0.08 -0.04 1.79 1.83 1o1vA10 LYS 77 HG2 0.21 -0.00 -0.07 -0.04 1.46 1.55 1o1vA10 LYS 77 HG3 0.05 -0.07 0.13 -0.04 1.46 1.53 1o1vA10 LYS 77 HD2 -0.02 0.07 0.11 -0.04 1.69 1.81 1o1vA10 LYS 77 HD3 0.09 0.02 0.04 -0.04 1.68 1.79 1o1vA10 LYS 77 HE2 0.16 -0.02 -0.02 -0.04 2.99 3.07 1o1vA10 LYS 77 HE3 0.04 -0.06 0.04 -0.04 2.99 2.98 1o1vA10 THR 78 H -0.04 0.22 0.22 -0.55 8.28 8.13 1o1vA10 THR 78 HA -0.58 0.06 0.83 -0.75 4.39 3.95 1o1vA10 THR 78 HB -0.09 -0.02 0.03 -0.04 4.32 4.20 1o1vA10 THR 78 HG23 -0.15 0.01 -0.04 -0.04 1.22 1.00 1o1vA10 PHE 79 H -0.71 0.66 0.28 -0.55 8.34 8.02 1o1vA10 PHE 79 HA 0.02 0.03 0.56 -0.75 4.62 4.47 1o1vA10 PHE 79 HB2 0.07 0.08 0.12 -0.04 3.15 3.39 1o1vA10 PHE 79 HB3 0.03 0.12 0.04 -0.04 3.06 3.22 1o1vA10 PHE 79 HD2 0.09 0.09 -0.43 -0.04 7.28 6.99 1o1vA10 PHE 79 HE2 -0.04 0.02 -0.25 -0.04 7.38 7.07 1o1vA10 PHE 79 HZ -0.20 -0.02 -0.26 -0.04 7.32 6.80 1o1vA10 LYS 80 H 0.19 0.12 0.24 -0.55 8.42 8.41 1o1vA10 LYS 80 HA 0.10 0.15 1.00 -0.75 4.32 4.83 1o1vA10 LYS 80 HB2 0.06 -0.01 0.10 -0.04 1.87 1.98 1o1vA10 LYS 80 HB3 0.04 -0.00 0.11 -0.04 1.79 1.89 1o1vA10 LYS 80 HG2 0.04 -0.00 -0.04 -0.04 1.46 1.42 1o1vA10 LYS 80 HG3 0.05 -0.03 0.02 -0.04 1.46 1.46 1o1vA10 LYS 80 HD2 0.03 0.01 0.01 -0.04 1.69 1.70 1o1vA10 LYS 80 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 1o1vA10 LYS 80 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 1o1vA10 LYS 80 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1o1vA10 ALA 81 H 0.04 0.33 0.41 -0.55 8.40 8.64 1o1vA10 ALA 81 HA -0.13 0.19 0.83 -0.75 4.34 4.48 1o1vA10 ALA 81 HB3 -0.13 0.02 -0.04 -0.04 1.41 1.22 1o1vA10 THR 82 H -0.31 0.32 0.17 -0.55 8.28 7.91 1o1vA10 THR 82 HA -0.12 0.23 0.87 -0.75 4.39 4.62 1o1vA10 THR 82 HB -0.17 -0.06 0.14 -0.04 4.32 4.19 1o1vA10 THR 82 HG23 -0.09 0.01 -0.19 -0.04 1.22 0.92 1o1vA10 VAL 83 H -0.17 0.39 0.18 -0.55 8.24 8.09 1o1vA10 VAL 83 HA -0.38 0.13 0.86 -0.75 4.13 3.97 1o1vA10 VAL 83 HB -0.25 0.01 -0.06 -0.04 2.12 1.78 1o1vA10 VAL 83 HG13 -0.73 0.02 -0.04 -0.04 0.97 0.18 1o1vA10 VAL 83 HG23 -0.73 0.01 -0.10 -0.04 0.95 0.08 1o1vA10 GLN 84 H -0.25 0.93 0.38 -0.55 8.47 8.99 1o1vA10 GLN 84 HA -0.07 -0.04 0.83 -0.75 4.36 4.34 1o1vA10 GLN 84 HB2 -0.11 -0.01 -0.11 -0.04 2.15 1.88 1o1vA10 GLN 84 HB3 -0.06 -0.05 0.01 -0.04 2.02 1.88 1o1vA10 GLN 84 HG2 -0.08 0.02 -0.20 -0.04 2.40 2.10 1o1vA10 GLN 84 HG3 -0.15 0.09 -0.65 -0.04 2.39 1.64 1o1vA10 GLN 84 HE21 -0.04 -0.00 -0.05 -0.04 6.97 6.84 1o1vA10 GLN 84 HE22 -0.04 0.00 -0.06 -0.04 7.69 7.55 1o1vA10 MET 85 H -0.02 0.16 0.04 -0.55 8.47 8.11 1o1vA10 MET 85 HA -0.04 0.23 1.08 -0.75 4.52 5.03 1o1vA10 MET 85 HB2 0.02 -0.03 -0.07 -0.04 2.15 2.03 1o1vA10 MET 85 HB3 0.07 -0.03 0.19 -0.04 2.03 2.22 1o1vA10 MET 85 HG2 0.11 0.07 -0.00 -0.04 2.63 2.76 1o1vA10 MET 85 HG3 0.05 0.05 0.02 -0.04 2.56 2.63 1o1vA10 MET 85 HE3 0.33 -0.00 -0.11 -0.04 2.10 2.28 1o1vA10 GLU 86 H -0.01 0.01 -0.00 -0.55 8.60 8.05 1o1vA10 GLU 86 HA 0.02 0.14 0.70 -0.75 4.29 4.39 1o1vA10 GLU 86 HB2 0.00 -0.02 -0.00 -0.04 2.09 2.03 1o1vA10 GLU 86 HB3 0.00 0.00 0.07 -0.04 1.99 2.03 1o1vA10 GLU 86 HG2 -0.03 -0.08 -0.06 -0.04 2.34 2.14 1o1vA10 GLU 86 HG3 -0.02 0.04 -0.02 -0.04 2.34 2.30 1o1vA10 GLY 87 H 0.02 0.08 0.17 -0.55 8.43 8.16 1o1vA10 GLY 87 HA2 0.03 0.04 0.35 -0.51 4.01 3.92 1o1vA10 GLY 87 HA3 0.03 0.00 0.37 -0.51 4.01 3.90 1o1vA10 GLY 88 H 0.05 0.10 0.10 -0.55 8.43 8.14 1o1vA10 GLY 88 HA2 0.10 0.18 0.74 -0.51 4.01 4.53 1o1vA10 GLY 88 HA3 0.07 -0.03 0.43 -0.51 4.01 3.97 1o1vA10 LYS 89 H 0.10 0.64 -0.34 -0.55 8.42 8.27 1o1vA10 LYS 89 HA 0.24 0.09 0.83 -0.75 4.32 4.72 1o1vA10 LYS 89 HB2 0.05 0.02 -0.06 -0.04 1.87 1.84 1o1vA10 LYS 89 HB3 0.07 0.04 -0.02 -0.04 1.79 1.84 1o1vA10 LYS 89 HG2 0.08 0.11 -0.13 -0.04 1.46 1.47 1o1vA10 LYS 89 HG3 0.06 -0.20 -0.41 -0.04 1.46 0.87 1o1vA10 LYS 89 HD2 0.04 -0.02 -0.10 -0.04 1.69 1.56 1o1vA10 LYS 89 HD3 0.04 0.03 -0.10 -0.04 1.68 1.61 1o1vA10 LYS 89 HE2 0.03 -0.06 -0.07 -0.04 2.99 2.85 1o1vA10 LYS 89 HE3 0.03 0.01 -0.06 -0.04 2.99 2.92 1o1vA10 LEU 90 H 0.12 0.76 0.21 -0.55 8.37 8.92 1o1vA10 LEU 90 HA -0.18 0.17 1.00 -0.75 4.35 4.58 1o1vA10 LEU 90 HB2 -0.92 -0.04 -0.04 -0.04 1.64 0.60 1o1vA10 LEU 90 HB3 -0.37 -0.02 0.15 -0.04 1.64 1.36 1o1vA10 LEU 90 HG -0.54 -0.01 0.02 -0.04 1.64 1.07 1o1vA10 LEU 90 HD13 -0.64 0.05 -0.06 -0.04 0.93 0.24 1o1vA10 LEU 90 HD23 -0.72 -0.02 -0.07 -0.04 0.89 0.04 1o1vA10 VAL 91 H -0.09 0.04 -0.04 -0.55 8.24 7.60 1o1vA10 VAL 91 HA -0.11 0.03 0.50 -0.75 4.13 3.79 1o1vA10 VAL 91 HB -0.06 -0.12 0.01 -0.04 2.12 1.90 1o1vA10 VAL 91 HG13 0.00 0.02 -0.02 -0.04 0.97 0.93 1o1vA10 VAL 91 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 1o1vA10 VAL 92 H -0.35 0.48 0.45 -0.55 8.24 8.27 1o1vA10 VAL 92 HA -0.41 0.17 0.70 -0.75 4.13 3.84 1o1vA10 VAL 92 HB -0.46 0.09 -0.09 -0.04 2.12 1.62 1o1vA10 VAL 92 HG13 -0.33 -0.05 -0.13 -0.04 0.97 0.42 1o1vA10 VAL 92 HG23 -0.93 -0.00 -0.12 -0.04 0.95 -0.14 1o1vA10 ASN 93 H -0.68 0.36 0.29 -0.55 8.53 7.96 1o1vA10 ASN 93 HA -0.63 0.09 0.87 -0.75 4.76 4.34 1o1vA10 ASN 93 HB2 -0.13 0.06 0.17 -0.04 2.88 2.94 1o1vA10 ASN 93 HB3 -0.08 0.01 -0.05 -0.04 2.79 2.63 1o1vA10 ASN 93 HD21 -0.21 0.08 -0.38 -0.04 7.03 6.47 1o1vA10 ASN 93 HD22 -0.17 -0.04 -0.08 -0.04 7.74 7.41 1o1vA10 PHE 94 H -0.27 0.55 0.40 -0.55 8.34 8.46 1o1vA10 PHE 94 HA -0.28 0.22 0.86 -0.75 4.62 4.67 1o1vA10 PHE 94 HB2 -0.82 -0.14 -0.05 -0.04 3.15 2.10 1o1vA10 PHE 94 HB3 -0.82 0.09 -0.05 -0.04 3.06 2.24 1o1vA10 PHE 94 HD2 -0.91 0.08 -0.31 -0.04 7.28 6.10 1o1vA10 PHE 94 HE2 -0.29 -0.02 -0.26 -0.04 7.38 6.77 1o1vA10 PHE 94 HZ -0.22 -0.01 -0.21 -0.04 7.32 6.84 1o1vA10 PRO 95 HA -0.03 0.07 0.51 -0.51 4.44 4.48 1o1vA10 PRO 95 HB2 0.01 0.04 0.22 -0.04 2.28 2.51 1o1vA10 PRO 95 HB3 -0.00 -0.00 0.15 -0.04 2.02 2.12 1o1vA10 PRO 95 HG2 0.04 0.06 0.18 -0.04 2.03 2.26 1o1vA10 PRO 95 HG3 0.07 -0.02 0.18 -0.04 2.03 2.22 1o1vA10 PRO 95 HD2 -0.02 0.16 0.23 -0.04 3.68 4.02 1o1vA10 PRO 95 HD3 -0.00 0.14 0.22 -0.04 3.65 3.96 1o1vA10 ASN 96 H -0.01 0.47 0.23 -0.55 8.53 8.67 1o1vA10 ASN 96 HA 0.01 -0.00 0.42 -0.75 4.76 4.43 1o1vA10 ASN 96 HB2 -0.01 0.15 0.29 -0.04 2.88 3.26 1o1vA10 ASN 96 HB3 -0.01 -0.09 -0.36 -0.04 2.79 2.29 1o1vA10 ASN 96 HD21 -0.02 -0.02 0.11 -0.04 7.03 7.06 1o1vA10 ASN 96 HD22 -0.07 -0.04 -0.02 -0.04 7.74 7.56 1o1vA10 TYR 97 H 0.04 0.17 0.04 -0.55 8.29 7.99 1o1vA10 TYR 97 HA 0.03 0.15 0.86 -0.75 4.56 4.85 1o1vA10 TYR 97 HB2 -0.01 0.18 0.25 -0.04 3.06 3.45 1o1vA10 TYR 97 HB3 -0.15 -0.02 -0.26 -0.04 2.98 2.50 1o1vA10 TYR 97 HD2 -0.15 0.05 -0.11 -0.04 7.15 6.90 1o1vA10 TYR 97 HE2 -0.86 -0.00 -0.23 -0.04 6.85 5.72 1o1vA10 HIS 98 H 0.35 0.48 0.37 -0.55 8.41 9.06 1o1vA10 HIS 98 HA -0.13 0.08 0.91 -0.75 4.63 4.73 1o1vA10 HIS 98 HB2 -0.04 0.02 -0.07 -0.04 3.26 3.13 1o1vA10 HIS 98 HB3 0.04 -0.05 0.06 -0.04 3.20 3.20 1o1vA10 HIS 98 HD2 0.00 -0.10 -0.30 -0.04 6.97 6.53 1o1vA10 HIS 98 HE1 -0.13 -0.12 0.03 -0.04 7.75 7.48 1o1vA10 GLN 99 H -0.92 0.53 0.30 -0.55 8.47 7.82 1o1vA10 GLN 99 HA 0.04 0.21 0.79 -0.75 4.36 4.64 1o1vA10 GLN 99 HB2 0.25 0.03 -0.14 -0.04 2.15 2.25 1o1vA10 GLN 99 HB3 0.09 -0.03 -0.10 -0.04 2.02 1.93 1o1vA10 GLN 99 HG2 -0.05 -0.06 -0.28 -0.04 2.40 1.97 1o1vA10 GLN 99 HG3 0.01 0.08 -0.06 -0.04 2.39 2.38 1o1vA10 GLN 99 HE21 0.12 0.01 -0.19 -0.04 6.97 6.88 1o1vA10 GLN 99 HE22 0.09 -0.00 -0.17 -0.04 7.69 7.56 1o1vA10 THR 100 H -0.01 0.60 0.30 -0.55 8.28 8.62 1o1vA10 THR 100 HA -0.10 0.12 0.68 -0.75 4.39 4.33 1o1vA10 THR 100 HB 0.03 0.01 -0.01 -0.04 4.32 4.30 1o1vA10 THR 100 HG23 0.16 -0.01 -0.10 -0.04 1.22 1.23 1o1vA10 SER 101 H -0.11 0.51 0.13 -0.55 8.46 8.45 1o1vA10 SER 101 HA 0.04 0.08 0.88 -0.75 4.49 4.74 1o1vA10 SER 101 HB2 -0.16 0.08 0.13 -0.04 3.95 3.95 1o1vA10 SER 101 HB3 0.20 0.01 0.03 -0.04 3.93 4.13 1o1vA10 GLU 102 H 0.15 0.56 0.40 -0.55 8.60 9.17 1o1vA10 GLU 102 HA 0.28 0.06 0.89 -0.75 4.29 4.77 1o1vA10 GLU 102 HB2 0.05 0.06 -0.05 -0.04 2.09 2.11 1o1vA10 GLU 102 HB3 0.06 0.03 0.03 -0.04 1.99 2.07 1o1vA10 GLU 102 HG2 0.09 -0.01 -0.27 -0.04 2.34 2.11 1o1vA10 GLU 102 HG3 0.06 0.06 -0.60 -0.04 2.34 1.82 1o1vA10 ILE 103 H -0.05 0.29 0.25 -0.55 8.25 8.19 1o1vA10 ILE 103 HA -0.12 0.31 1.11 -0.75 4.18 4.73 1o1vA10 ILE 103 HB -0.23 0.01 0.16 -0.04 1.89 1.79 1o1vA10 ILE 103 HG12 -1.52 -0.01 -0.13 -0.04 1.49 -0.21 1o1vA10 ILE 103 HG13 -0.78 -0.15 0.02 -0.04 1.21 0.26 1o1vA10 ILE 103 HG23 -0.07 0.00 -0.04 -0.04 0.93 0.79 1o1vA10 ILE 103 HD13 -0.45 0.05 -0.05 -0.04 0.88 0.39 1o1vA10 VAL 104 H -0.01 0.49 0.23 -0.55 8.24 8.39 1o1vA10 VAL 104 HA -0.01 0.12 0.79 -0.75 4.13 4.28 1o1vA10 VAL 104 HB 0.00 0.01 -0.04 -0.04 2.12 2.05 1o1vA10 VAL 104 HG13 0.00 0.01 -0.06 -0.04 0.97 0.88 1o1vA10 VAL 104 HG23 0.01 0.01 -0.30 -0.04 0.95 0.62 1o1vA10 GLY 105 H 0.00 0.17 0.13 -0.55 8.43 8.18 1o1vA10 GLY 105 HA2 0.00 0.04 0.33 -0.51 4.01 3.87 1o1vA10 GLY 105 HA3 0.01 0.07 0.30 -0.51 4.01 3.87 1o1vA10 ASP 106 H 0.00 -0.01 -0.29 -0.55 8.40 7.56 1o1vA10 ASP 106 HA 0.02 -0.03 0.28 -0.75 4.63 4.15 1o1vA10 ASP 106 HB2 0.00 -0.06 -0.04 -0.04 2.71 2.56 1o1vA10 ASP 106 HB3 0.00 0.17 0.08 -0.04 2.70 2.92 1o1vA10 LYS 107 H 0.04 0.09 -0.02 -0.55 8.42 7.97 1o1vA10 LYS 107 HA 0.12 0.06 0.69 -0.75 4.32 4.43 1o1vA10 LYS 107 HB2 0.03 -0.03 -0.01 -0.04 1.87 1.81 1o1vA10 LYS 107 HB3 0.05 0.03 0.09 -0.04 1.79 1.92 1o1vA10 LYS 107 HG2 0.04 0.02 0.11 -0.04 1.46 1.59 1o1vA10 LYS 107 HG3 0.03 0.17 -0.42 -0.04 1.46 1.20 1o1vA10 LYS 107 HD2 0.01 -0.07 -0.07 -0.04 1.69 1.53 1o1vA10 LYS 107 HD3 0.02 -0.04 -0.01 -0.04 1.68 1.61 1o1vA10 LYS 107 HE2 0.01 0.04 -0.02 -0.04 2.99 2.98 1o1vA10 LYS 107 HE3 0.01 -0.07 -0.03 -0.04 2.99 2.86 1o1vA10 LEU 108 H 0.16 0.24 0.05 -0.55 8.37 8.28 1o1vA10 LEU 108 HA -0.11 0.22 1.01 -0.75 4.35 4.71 1o1vA10 LEU 108 HB2 -1.17 0.01 -0.03 -0.04 1.64 0.41 1o1vA10 LEU 108 HB3 -0.18 -0.06 0.03 -0.04 1.64 1.39 1o1vA10 LEU 108 HG -0.00 -0.03 -0.38 -0.04 1.64 1.19 1o1vA10 LEU 108 HD13 0.13 0.05 -0.05 -0.04 0.93 1.02 1o1vA10 LEU 108 HD23 -0.12 0.00 -0.14 -0.04 0.89 0.59 1o1vA10 VAL 109 H 0.00 0.70 0.30 -0.55 8.24 8.69 1o1vA10 VAL 109 HA 0.00 0.21 0.95 -0.75 4.13 4.54 1o1vA10 VAL 109 HB 0.00 -0.03 0.00 -0.04 2.12 2.06 1o1vA10 VAL 109 HG13 0.00 -0.02 -0.14 -0.04 0.97 0.77 1o1vA10 VAL 109 HG23 -0.02 0.04 -0.02 -0.04 0.95 0.91 1o1vA10 GLU 110 H -0.04 0.51 0.39 -0.55 8.60 8.91 1o1vA10 GLU 110 HA 0.00 0.27 1.06 -0.75 4.29 4.87 1o1vA10 GLU 110 HB2 -0.07 -0.07 -0.04 -0.04 2.09 1.87 1o1vA10 GLU 110 HB3 -0.02 0.04 -0.01 -0.04 1.99 1.95 1o1vA10 GLU 110 HG2 0.08 0.01 -0.29 -0.04 2.34 2.10 1o1vA10 GLU 110 HG3 0.04 -0.02 -0.35 -0.04 2.34 1.97 1o1vA10 VAL 111 H -0.02 0.47 0.35 -0.55 8.24 8.49 1o1vA10 VAL 111 HA -0.11 0.19 1.04 -0.75 4.13 4.49 1o1vA10 VAL 111 HB 0.01 -0.02 0.09 -0.04 2.12 2.16 1o1vA10 VAL 111 HG13 0.00 0.01 0.03 -0.04 0.97 0.96 1o1vA10 VAL 111 HG23 -0.02 -0.00 -0.19 -0.04 0.95 0.69 1o1vA10 SER 112 H -0.04 0.65 0.46 -0.55 8.46 8.98 1o1vA10 SER 112 HA 0.16 0.13 0.79 -0.75 4.49 4.81 1o1vA10 SER 112 HB2 0.03 -0.05 -0.33 -0.04 3.95 3.55 1o1vA10 SER 112 HB3 -0.11 -0.07 -0.20 -0.04 3.93 3.51 1o1vA10 THR 113 H 0.34 0.52 0.35 -0.55 8.28 8.94 1o1vA10 THR 113 HA 0.22 0.18 0.85 -0.75 4.39 4.88 1o1vA10 THR 113 HB 0.15 -0.05 0.00 -0.04 4.32 4.38 1o1vA10 THR 113 HG23 0.08 0.02 -0.11 -0.04 1.22 1.18 1o1vA10 ILE 114 H 0.15 0.56 0.27 -0.55 8.25 8.68 1o1vA10 ILE 114 HA 0.09 0.15 0.66 -0.75 4.18 4.32 1o1vA10 ILE 114 HB -0.04 0.05 -0.25 -0.04 1.89 1.60 1o1vA10 ILE 114 HG12 -0.18 -0.02 -0.16 -0.04 1.49 1.09 1o1vA10 ILE 114 HG13 -0.09 0.06 0.02 -0.04 1.21 1.16 1o1vA10 ILE 114 HG23 -0.23 -0.00 -0.15 -0.04 0.93 0.51 1o1vA10 ILE 114 HD13 -0.64 0.03 -0.28 -0.04 0.88 -0.05 1o1vA10 GLY 115 H -0.01 0.25 0.13 -0.55 8.43 8.26 1o1vA10 GLY 115 HA2 -0.02 0.06 0.41 -0.51 4.01 3.95 1o1vA10 GLY 115 HA3 -0.04 -0.00 0.35 -0.51 4.01 3.81 1o1vA10 GLY 116 H -0.00 0.10 0.25 -0.55 8.43 8.24 1o1vA10 GLY 116 HA2 0.02 0.12 0.55 -0.51 4.01 4.18 1o1vA10 GLY 116 HA3 0.01 -0.02 0.40 -0.51 4.01 3.89 1o1vA10 VAL 117 H 0.06 0.58 0.25 -0.55 8.24 8.58 1o1vA10 VAL 117 HA 0.05 0.11 0.77 -0.75 4.13 4.31 1o1vA10 VAL 117 HB 0.08 0.03 0.12 -0.04 2.12 2.31 1o1vA10 VAL 117 HG13 0.03 -0.02 -0.16 -0.04 0.97 0.77 1o1vA10 VAL 117 HG23 0.10 0.00 -0.14 -0.04 0.95 0.87 1o1vA10 THR 118 H 0.08 0.11 0.20 -0.55 8.28 8.13 1o1vA10 THR 118 HA 0.11 0.21 0.98 -0.75 4.39 4.94 1o1vA10 THR 118 HB 0.05 -0.05 0.09 -0.04 4.32 4.37 1o1vA10 THR 118 HG23 0.03 0.02 0.07 -0.04 1.22 1.30 1o1vA10 TYR 119 H 0.07 0.75 0.38 -0.55 8.29 8.93 1o1vA10 TYR 119 HA -0.09 0.10 0.64 -0.75 4.56 4.46 1o1vA10 TYR 119 HB2 -0.05 0.07 -0.28 -0.04 3.06 2.75 1o1vA10 TYR 119 HB3 -0.53 -0.05 -0.24 -0.04 2.98 2.12 1o1vA10 TYR 119 HD2 -0.99 0.06 -0.07 -0.04 7.15 6.11 1o1vA10 TYR 119 HE2 -0.27 -0.03 -0.12 -0.04 6.85 6.40 1o1vA10 GLU 120 H -1.09 0.29 0.24 -0.55 8.60 7.50 1o1vA10 GLU 120 HA -0.48 0.09 0.57 -0.75 4.29 3.72 1o1vA10 GLU 120 HB2 -0.16 0.21 0.25 -0.04 2.09 2.34 1o1vA10 GLU 120 HB3 -0.17 0.02 -0.10 -0.04 1.99 1.70 1o1vA10 GLU 120 HG2 -0.15 0.02 -0.27 -0.04 2.34 1.91 1o1vA10 GLU 120 HG3 -0.09 0.02 -0.11 -0.04 2.34 2.12 1o1vA10 ARG 121 H -0.21 0.43 0.35 -0.55 8.46 8.47 1o1vA10 ARG 121 HA -0.11 0.24 0.93 -0.75 4.34 4.65 1o1vA10 ARG 121 HB2 -0.03 -0.04 -0.03 -0.04 1.90 1.75 1o1vA10 ARG 121 HB3 0.03 0.04 0.11 -0.04 1.80 1.93 1o1vA10 ARG 121 HG2 -0.19 0.11 -0.21 -0.04 1.67 1.34 1o1vA10 ARG 121 HG3 -0.38 -0.10 -0.40 -0.04 1.67 0.75 1o1vA10 ARG 121 HD2 0.20 0.04 -0.08 -0.04 3.22 3.33 1o1vA10 ARG 121 HD3 0.22 -0.01 -0.14 -0.04 3.22 3.25 1o1vA10 VAL 122 H 0.01 0.36 0.39 -0.55 8.24 8.45 1o1vA10 VAL 122 HA 0.01 0.18 1.00 -0.75 4.13 4.57 1o1vA10 VAL 122 HB 0.01 -0.09 0.14 -0.04 2.12 2.14 1o1vA10 VAL 122 HG13 0.02 0.01 -0.01 -0.04 0.97 0.94 1o1vA10 VAL 122 HG23 -0.02 -0.00 -0.19 -0.04 0.95 0.69 1o1vA10 SER 123 H 0.06 0.36 0.30 -0.55 8.46 8.63 1o1vA10 SER 123 HA 0.07 0.28 0.78 -0.75 4.49 4.87 1o1vA10 SER 123 HB2 0.25 -0.15 -0.21 -0.04 3.95 3.81 1o1vA10 SER 123 HB3 0.18 -0.07 -0.62 -0.04 3.93 3.38 1o1vA10 LYS 124 H 0.07 0.34 0.20 -0.55 8.42 8.47 1o1vA10 LYS 124 HA 0.05 0.23 0.91 -0.75 4.32 4.75 1o1vA10 LYS 124 HB2 0.01 -0.08 0.16 -0.04 1.87 1.91 1o1vA10 LYS 124 HB3 0.00 0.09 0.01 -0.04 1.79 1.85 1o1vA10 LYS 124 HG2 0.01 0.05 0.01 -0.04 1.46 1.50 1o1vA10 LYS 124 HG3 0.02 -0.01 0.04 -0.04 1.46 1.46 1o1vA10 LYS 124 HD2 -0.01 0.03 0.02 -0.04 1.69 1.68 1o1vA10 LYS 124 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 1o1vA10 LYS 124 HE2 -0.01 0.03 0.06 -0.04 2.99 3.03 1o1vA10 LYS 124 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 1o1vA10 ARG 125 H 0.04 0.43 0.16 -0.55 8.46 8.53 1o1vA10 ARG 125 HA -0.26 0.10 0.60 -0.75 4.34 4.03 1o1vA10 ARG 125 HB2 0.11 -0.11 -0.16 -0.04 1.90 1.70 1o1vA10 ARG 125 HB3 -0.05 0.05 0.10 -0.04 1.80 1.85 1o1vA10 ARG 125 HG2 -0.32 -0.07 -0.24 -0.04 1.67 1.00 1o1vA10 ARG 125 HG3 -1.06 0.22 -0.04 -0.04 1.67 0.74 1o1vA10 ARG 125 HD2 0.09 -0.11 -0.10 -0.04 3.22 3.06 1o1vA10 ARG 125 HD3 -0.06 -0.05 -0.05 -0.04 3.22 3.01 1o1vA10 LEU 126 H -0.18 0.18 0.14 -0.55 8.37 7.97 1o1vA10 LEU 126 HA -0.08 0.06 0.40 -0.75 4.35 3.97 1o1vA10 LEU 126 HB2 -0.11 -0.09 0.00 -0.04 1.64 1.40 1o1vA10 LEU 126 HB3 -0.07 0.01 -0.01 -0.04 1.64 1.53 1o1vA10 LEU 126 HG -0.04 -0.06 0.07 -0.04 1.64 1.57 1o1vA10 LEU 126 HD13 -0.03 0.00 -0.01 -0.04 0.93 0.84 1o1vA10 LEU 126 HD23 -0.04 0.01 -0.01 -0.04 0.89 0.81 1o1vA10 ALA 127 H -0.30 0.33 -0.09 -0.55 8.40 7.79 1o1vA10 ALA 127 HA -0.14 0.23 0.38 -0.75 4.34 4.05 1o1vA10 ALA 127 HB3 -0.10 0.01 -0.04 -0.04 1.41 1.24