============================================================================= 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 24 1.000 44.101 -21.358 -19.544 -99.200 -91.000 PHE 25 1.000 52.582 -16.511 -22.580 -99.200 -91.000 PHE 27 1.000 54.128 -15.557 -16.887 -99.200 -91.000 PHE 53 1.000 45.173 -21.081 -25.925 -99.200 -91.000 HIS 54 0.900 48.562 -29.274 -28.758 -99.200 -91.000 TYR 69 0.840 35.340 -17.531 -29.967 -99.200 -91.000 PHE 80 1.000 44.299 -16.519 -28.781 -99.200 -91.000 HIS 82 0.900 35.132 -14.920 -17.975 -99.200 -91.000 PHE 93 1.000 39.608 -19.466 -27.684 -99.200 -91.000 PHE 98 1.000 46.521 -16.014 -24.448 -99.200 -91.000 TYR 99 0.840 47.589 -8.509 -28.304 -99.200 -91.000 TYR 102 0.840 54.736 -19.577 -37.218 -99.200 -91.000 TRP 111 1.040 50.814 -27.134 -32.214 -99.200 -91.000 TRP6 111 1.020 51.366 -25.317 -30.799 -99.200 -91.000 HIS 118 0.900 30.663 -38.584 -34.891 -99.200 -91.000 TRP 123 1.040 45.162 -31.250 -38.471 -99.200 -91.000 TRP6 123 1.020 43.259 -30.581 -39.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwuB1 ASP 2 HA 0.16 0.37 0.33 -0.75 4.63 4.73 2nwuB1 ASP 2 HB2 0.08 -0.05 0.14 -0.04 2.71 2.83 2nwuB1 ASP 2 HB3 0.15 -0.01 0.21 -0.04 2.70 3.01 2nwuB1 LYS 3 H 0.09 0.09 0.24 -0.55 8.42 8.28 2nwuB1 LYS 3 HA 0.11 0.26 1.02 -0.75 4.32 4.95 2nwuB1 LYS 3 HB2 0.11 0.06 0.19 -0.04 1.87 2.19 2nwuB1 LYS 3 HB3 0.09 -0.07 0.14 -0.04 1.79 1.90 2nwuB1 LYS 3 HG2 0.06 -0.06 -0.01 -0.04 1.46 1.41 2nwuB1 LYS 3 HG3 0.07 0.03 0.12 -0.04 1.46 1.64 2nwuB1 LYS 3 HD2 0.06 0.04 -0.06 -0.04 1.69 1.69 2nwuB1 LYS 3 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.60 2nwuB1 LYS 3 HE2 0.07 -0.04 0.05 -0.04 2.99 3.03 2nwuB1 LYS 3 HE3 0.09 0.08 -0.53 -0.04 2.99 2.59 2nwuB1 VAL 4 H 0.17 0.47 0.22 -0.55 8.24 8.54 2nwuB1 VAL 4 HA 0.09 0.32 0.95 -0.75 4.13 4.74 2nwuB1 VAL 4 HB -0.01 0.07 0.05 -0.04 2.12 2.19 2nwuB1 VAL 4 HG13 0.15 -0.01 -0.26 -0.04 0.97 0.80 2nwuB1 VAL 4 HG23 0.36 0.01 -0.05 -0.04 0.95 1.23 2nwuB1 VAL 6 HA -0.40 0.25 0.54 -0.75 4.13 3.77 2nwuB1 VAL 6 HB -0.09 -0.09 0.05 -0.04 2.12 1.95 2nwuB1 VAL 6 HG13 -0.40 0.00 -0.22 -0.04 0.97 0.31 2nwuB1 VAL 6 HG23 -1.37 -0.02 -0.06 -0.04 0.95 -0.54 2nwuB1 VAL 7 H -0.11 0.48 0.36 -0.55 8.24 8.42 2nwuB1 VAL 7 HA -0.03 0.54 1.19 -0.75 4.13 5.07 2nwuB1 VAL 7 HB 0.14 -0.08 0.12 -0.04 2.12 2.27 2nwuB1 VAL 7 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.82 2nwuB1 VAL 7 HG23 0.07 -0.00 -0.11 -0.04 0.95 0.87 2nwuB1 ALA 8 H -0.04 0.51 0.37 -0.55 8.40 8.69 2nwuB1 ALA 8 HA -0.03 0.21 0.75 -0.75 4.34 4.53 2nwuB1 ALA 8 HB3 -0.04 0.01 -0.04 -0.04 1.41 1.29 2nwuB1 GLU 9 H -0.02 0.22 0.20 -0.55 8.60 8.45 2nwuB1 GLU 9 HA -0.02 0.27 0.97 -0.75 4.29 4.75 2nwuB1 GLU 9 HB2 -0.01 -0.04 0.04 -0.04 2.09 2.04 2nwuB1 GLU 9 HB3 -0.01 -0.02 0.04 -0.04 1.99 1.95 2nwuB1 GLU 9 HG2 -0.01 -0.03 -0.03 -0.04 2.34 2.23 2nwuB1 GLU 9 HG3 -0.01 0.02 -0.09 -0.04 2.34 2.22 2nwuB1 VAL 10 H -0.02 0.66 0.23 -0.55 8.24 8.57 2nwuB1 VAL 10 HA -0.01 0.09 0.76 -0.75 4.13 4.21 2nwuB1 VAL 10 HB -0.02 -0.05 0.12 -0.04 2.12 2.13 2nwuB1 VAL 10 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 2nwuB1 VAL 10 HG23 -0.02 0.01 -0.24 -0.04 0.95 0.66 2nwuB1 ARG 11 H -0.01 0.10 0.07 -0.55 8.46 8.07 2nwuB1 ARG 11 HA -0.01 0.19 0.71 -0.75 4.34 4.48 2nwuB1 ARG 11 HB2 -0.01 0.00 0.12 -0.04 1.90 1.97 2nwuB1 ARG 11 HB3 -0.01 -0.13 0.07 -0.04 1.80 1.69 2nwuB1 ARG 11 HG2 -0.01 -0.00 0.04 -0.04 1.67 1.66 2nwuB1 ARG 11 HG3 -0.01 0.06 0.08 -0.04 1.67 1.77 2nwuB1 ARG 11 HD2 -0.01 -0.02 -0.10 -0.04 3.22 3.05 2nwuB1 ARG 11 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.15 2nwuB1 PRO 12 HA -0.00 0.13 0.48 -0.51 4.44 4.54 2nwuB1 PRO 12 HB2 -0.00 -0.03 0.08 -0.04 2.28 2.28 2nwuB1 PRO 12 HB3 -0.00 0.03 0.14 -0.04 2.02 2.14 2nwuB1 PRO 12 HG2 -0.00 -0.04 0.14 -0.04 2.03 2.08 2nwuB1 PRO 12 HG3 -0.00 0.23 0.22 -0.04 2.03 2.43 2nwuB1 PRO 12 HD2 -0.00 0.02 0.23 -0.04 3.68 3.89 2nwuB1 PRO 12 HD3 -0.01 0.24 0.29 -0.04 3.65 4.14 2nwuB1 SER 13 H -0.00 0.03 -0.26 -0.55 8.46 7.68 2nwuB1 SER 13 HA -0.00 0.17 0.67 -0.75 4.49 4.57 2nwuB1 SER 13 HB2 -0.00 0.01 0.11 -0.04 3.95 4.03 2nwuB1 SER 13 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 2nwuB1 GLU 14 H -0.00 0.37 -0.37 -0.55 8.60 8.05 2nwuB1 GLU 14 HA -0.00 0.17 0.82 -0.75 4.29 4.52 2nwuB1 GLU 14 HB2 -0.01 0.05 0.04 -0.04 2.09 2.13 2nwuB1 GLU 14 HB3 -0.00 0.01 0.01 -0.04 1.99 1.97 2nwuB1 GLU 14 HG2 -0.00 0.07 -0.09 -0.04 2.34 2.28 2nwuB1 GLU 14 HG3 -0.01 -0.13 -0.06 -0.04 2.34 2.10 2nwuB1 ASP 15 H -0.00 0.17 0.13 -0.55 8.40 8.15 2nwuB1 ASP 15 HA -0.00 0.21 0.81 -0.75 4.63 4.90 2nwuB1 ASP 15 HB2 -0.00 0.14 0.06 -0.04 2.71 2.87 2nwuB1 ASP 15 HB3 0.00 -0.06 0.22 -0.04 2.70 2.82 2nwuB1 VAL 16 H -0.01 0.30 0.10 -0.55 8.24 8.09 2nwuB1 VAL 16 HA -0.01 0.10 0.33 -0.75 4.13 3.79 2nwuB1 VAL 16 HB -0.01 0.08 0.08 -0.04 2.12 2.23 2nwuB1 VAL 16 HG13 -0.00 0.01 0.03 -0.04 0.97 0.96 2nwuB1 VAL 16 HG23 -0.02 0.02 -0.10 -0.04 0.95 0.80 2nwuB1 ASN 17 H 0.00 0.07 -0.32 -0.55 8.53 7.74 2nwuB1 ASN 17 HA 0.01 0.13 0.44 -0.75 4.76 4.59 2nwuB1 ASN 17 HB2 0.01 -0.01 0.02 -0.04 2.88 2.85 2nwuB1 ASN 17 HB3 0.01 0.06 0.02 -0.04 2.79 2.84 2nwuB1 ASN 17 HD21 0.00 0.04 -0.01 -0.04 7.03 7.02 2nwuB1 ASN 17 HD22 0.00 -0.00 0.00 -0.04 7.74 7.70 2nwuB1 LYS 18 H 0.00 0.27 -0.18 -0.55 8.42 7.96 2nwuB1 LYS 18 HA 0.00 0.12 0.57 -0.75 4.32 4.26 2nwuB1 LYS 18 HB2 0.00 0.03 0.18 -0.04 1.87 2.04 2nwuB1 LYS 18 HB3 0.00 0.05 0.05 -0.04 1.79 1.86 2nwuB1 LYS 18 HG2 0.00 0.07 0.04 -0.04 1.46 1.53 2nwuB1 LYS 18 HG3 0.00 -0.10 0.02 -0.04 1.46 1.34 2nwuB1 LYS 18 HD2 0.00 -0.06 0.07 -0.04 1.69 1.66 2nwuB1 LYS 18 HD3 0.00 0.05 0.03 -0.04 1.68 1.72 2nwuB1 LYS 18 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 2nwuB1 LYS 18 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 2nwuB1 VAL 19 H 0.00 0.33 -0.15 -0.55 8.24 7.87 2nwuB1 VAL 19 HA 0.01 0.08 0.42 -0.75 4.13 3.88 2nwuB1 VAL 19 HB -0.02 0.09 0.10 -0.04 2.12 2.24 2nwuB1 VAL 19 HG13 -0.02 0.02 -0.15 -0.04 0.97 0.79 2nwuB1 VAL 19 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.92 2nwuB1 LEU 20 H 0.00 0.49 -0.05 -0.55 8.37 8.26 2nwuB1 LEU 20 HA 0.01 0.07 0.35 -0.75 4.35 4.04 2nwuB1 LEU 20 HB2 0.05 -0.00 0.09 -0.04 1.64 1.74 2nwuB1 LEU 20 HB3 0.15 0.01 -0.01 -0.04 1.64 1.75 2nwuB1 LEU 20 HG -0.04 0.14 0.07 -0.04 1.64 1.78 2nwuB1 LEU 20 HD13 -0.00 -0.03 -0.11 -0.04 0.93 0.74 2nwuB1 LEU 20 HD23 -0.25 0.01 -0.07 -0.04 0.89 0.54 2nwuB1 SER 21 H 0.03 0.44 -0.32 -0.55 8.46 8.06 2nwuB1 SER 21 HA 0.04 0.02 0.43 -0.75 4.49 4.22 2nwuB1 SER 21 HB2 0.01 -0.01 0.14 -0.04 3.95 4.05 2nwuB1 SER 21 HB3 0.00 0.03 0.19 -0.04 3.93 4.12 2nwuB1 ALA 22 H 0.01 0.44 -0.30 -0.55 8.40 8.01 2nwuB1 ALA 22 HA -0.08 0.11 0.33 -0.75 4.34 3.95 2nwuB1 ALA 22 HB3 0.02 -0.00 -0.02 -0.04 1.41 1.37 2nwuB1 ILE 23 H 0.07 0.40 -0.29 -0.55 8.25 7.87 2nwuB1 ILE 23 HA 0.20 0.04 0.43 -0.75 4.18 4.09 2nwuB1 ILE 23 HB 0.19 0.10 0.11 -0.04 1.89 2.25 2nwuB1 ILE 23 HG12 0.09 -0.04 -0.07 -0.04 1.49 1.43 2nwuB1 ILE 23 HG13 0.06 0.17 0.00 -0.04 1.21 1.40 2nwuB1 ILE 23 HG23 0.37 0.00 -0.15 -0.04 0.93 1.12 2nwuB1 ILE 23 HD13 -0.03 -0.03 -0.17 -0.04 0.88 0.61 2nwuB1 SER 24 H 0.12 0.46 -0.15 -0.55 8.46 8.34 2nwuB1 SER 24 HA 0.04 0.29 0.44 -0.75 4.49 4.50 2nwuB1 SER 24 HB2 -0.02 0.13 0.10 -0.04 3.95 4.13 2nwuB1 SER 24 HB3 -0.09 -0.09 0.03 -0.04 3.93 3.75 2nwuB1 ASN 25 H -0.22 0.30 -0.65 -0.55 8.53 7.41 2nwuB1 ASN 25 HA -0.22 -0.02 0.33 -0.75 4.76 4.10 2nwuB1 ASN 25 HB2 -1.32 0.21 0.03 -0.04 2.88 1.75 2nwuB1 ASN 25 HB3 -0.97 -0.07 -0.05 -0.04 2.79 1.66 2nwuB1 ASN 25 HD21 -0.16 -0.10 0.03 -0.04 7.03 6.76 2nwuB1 ASN 25 HD22 -0.38 0.25 0.16 -0.04 7.74 7.73 2nwuB1 PHE 26 H -0.12 0.38 -0.33 -0.55 8.34 7.73 2nwuB1 PHE 26 HA 0.11 0.12 0.76 -0.75 4.62 4.86 2nwuB1 PHE 26 HB2 0.28 0.06 -0.09 -0.04 3.15 3.36 2nwuB1 PHE 26 HB3 -0.05 -0.11 -0.03 -0.04 3.06 2.84 2nwuB1 PHE 26 HD2 -0.01 0.07 -0.21 -0.04 7.28 7.09 2nwuB1 PHE 26 HE2 -0.08 0.01 -0.16 -0.04 7.38 7.11 2nwuB1 PHE 26 HZ -0.10 -0.04 -0.73 -0.04 7.32 6.41 2nwuB1 PHE 27 H 0.33 0.46 0.04 -0.55 8.34 8.63 2nwuB1 PHE 27 HA 0.28 0.26 0.96 -0.75 4.62 5.37 2nwuB1 PHE 27 HB2 0.52 -0.01 -0.26 -0.04 3.15 3.36 2nwuB1 PHE 27 HB3 0.32 0.05 -0.02 -0.04 3.06 3.37 2nwuB1 PHE 27 HD2 0.23 0.09 -0.13 -0.04 7.28 7.42 2nwuB1 PHE 27 HE2 0.12 0.02 -0.27 -0.04 7.38 7.21 2nwuB1 PHE 27 HZ 0.13 -0.02 -0.33 -0.04 7.32 7.05 2nwuB1 ASP 28 H 0.12 0.55 0.17 -0.55 8.40 8.70 2nwuB1 ASP 28 HA -0.41 0.16 0.79 -0.75 4.63 4.41 2nwuB1 ASP 28 HB2 -0.04 -0.08 0.25 -0.04 2.71 2.80 2nwuB1 ASP 28 HB3 -0.16 -0.01 0.12 -0.04 2.70 2.62 2nwuB1 PHE 29 H -0.99 0.30 -0.19 -0.55 8.34 6.91 2nwuB1 PHE 29 HA -0.78 0.00 0.29 -0.75 4.62 3.38 2nwuB1 PHE 29 HB2 -0.22 0.05 -0.01 -0.04 3.15 2.93 2nwuB1 PHE 29 HB3 -0.88 0.04 -0.13 -0.04 3.06 2.05 2nwuB1 PHE 29 HD2 -0.14 0.04 -0.22 -0.04 7.28 6.91 2nwuB1 PHE 29 HE2 -0.03 0.00 -0.05 -0.04 7.38 7.26 2nwuB1 PHE 29 HZ -0.03 -0.07 -0.05 -0.04 7.32 7.13 2nwuB1 GLU 30 H 0.04 0.63 0.41 -0.55 8.60 9.14 2nwuB1 GLU 30 HA -0.01 0.17 0.96 -0.75 4.29 4.65 2nwuB1 GLU 30 HB2 0.04 0.02 0.26 -0.04 2.09 2.37 2nwuB1 GLU 30 HB3 0.02 -0.05 0.10 -0.04 1.99 2.02 2nwuB1 GLU 30 HG2 -0.02 0.03 0.03 -0.04 2.34 2.33 2nwuB1 GLU 30 HG3 -0.03 0.11 -0.01 -0.04 2.34 2.36 2nwuB1 LYS 31 H 0.10 0.51 0.33 -0.55 8.42 8.81 2nwuB1 LYS 31 HA 0.06 0.24 0.85 -0.75 4.32 4.71 2nwuB1 LYS 31 HB2 0.06 -0.03 0.15 -0.04 1.87 2.00 2nwuB1 LYS 31 HB3 0.03 0.07 0.12 -0.04 1.79 1.98 2nwuB1 LYS 31 HG2 0.03 0.03 -0.04 -0.04 1.46 1.44 2nwuB1 LYS 31 HG3 0.05 -0.09 -0.22 -0.04 1.46 1.16 2nwuB1 LYS 31 HD2 0.03 -0.03 -0.06 -0.04 1.69 1.60 2nwuB1 LYS 31 HD3 0.05 -0.01 -0.09 -0.04 1.68 1.59 2nwuB1 LYS 31 HE2 0.03 0.07 -0.01 -0.04 2.99 3.03 2nwuB1 LYS 31 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2nwuB1 ASN 33 HA -0.02 -0.11 0.29 -0.75 4.76 4.17 2nwuB1 ASN 33 HB2 -0.01 0.01 0.00 -0.04 2.88 2.83 2nwuB1 ASN 33 HB3 -0.01 -0.06 0.11 -0.04 2.79 2.79 2nwuB1 ASN 33 HD21 -0.00 0.01 -0.06 -0.04 7.03 6.94 2nwuB1 ASN 33 HD22 -0.00 -0.05 0.01 -0.04 7.74 7.65 2nwuB1 THR 34 H -0.02 0.12 0.20 -0.55 8.28 8.03 2nwuB1 THR 34 HA -0.03 0.36 1.13 -0.75 4.39 5.10 2nwuB1 THR 34 HB -0.02 -0.07 0.09 -0.04 4.32 4.28 2nwuB1 THR 34 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 2nwuB1 ARG 35 H -0.02 0.62 0.40 -0.55 8.46 8.90 2nwuB1 ARG 35 HA -0.01 0.14 0.91 -0.75 4.34 4.63 2nwuB1 ARG 35 HB2 -0.02 0.03 0.01 -0.04 1.90 1.88 2nwuB1 ARG 35 HB3 -0.01 -0.04 0.13 -0.04 1.80 1.84 2nwuB1 ARG 35 HG2 -0.02 0.09 -0.24 -0.04 1.67 1.46 2nwuB1 ARG 35 HG3 -0.02 0.03 -0.44 -0.04 1.67 1.21 2nwuB1 ARG 35 HD2 -0.02 0.01 -0.11 -0.04 3.22 3.06 2nwuB1 ARG 35 HD3 -0.02 0.02 -0.10 -0.04 3.22 3.08 2nwuB1 LYS 36 H -0.01 0.18 0.21 -0.55 8.42 8.25 2nwuB1 LYS 36 HA -0.01 0.36 1.13 -0.75 4.32 5.05 2nwuB1 LYS 36 HB2 -0.01 -0.06 0.02 -0.04 1.87 1.79 2nwuB1 LYS 36 HB3 -0.01 0.11 0.04 -0.04 1.79 1.89 2nwuB1 LYS 36 HG2 -0.01 0.08 -0.29 -0.04 1.46 1.20 2nwuB1 LYS 36 HG3 -0.01 -0.12 -0.30 -0.04 1.46 0.99 2nwuB1 LYS 36 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 2nwuB1 LYS 36 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.62 2nwuB1 LYS 36 HE2 -0.01 0.01 -0.09 -0.04 2.99 2.86 2nwuB1 LYS 36 HE3 -0.01 0.02 -0.06 -0.04 2.99 2.90 2nwuB1 GLU 37 H -0.01 0.53 -0.01 -0.55 8.60 8.56 2nwuB1 GLU 37 HA -0.01 0.10 0.60 -0.75 4.29 4.23 2nwuB1 GLU 37 HB2 -0.01 0.08 -0.08 -0.04 2.09 2.04 2nwuB1 GLU 37 HB3 -0.01 0.01 0.09 -0.04 1.99 2.05 2nwuB1 GLU 37 HG2 -0.00 -0.06 0.02 -0.04 2.34 2.26 2nwuB1 GLU 37 HG3 -0.00 0.02 0.05 -0.04 2.34 2.36 2nwuB1 GLY 38 H -0.01 0.18 0.03 -0.55 8.43 8.09 2nwuB1 GLY 38 HA2 -0.00 0.06 0.34 -0.51 4.01 3.89 2nwuB1 GLY 38 HA3 -0.00 0.10 0.68 -0.51 4.01 4.28 2nwuB1 ILE 39 H -0.00 0.18 0.20 -0.55 8.25 8.08 2nwuB1 ILE 39 HA -0.00 0.17 0.65 -0.75 4.18 4.24 2nwuB1 ILE 39 HB -0.00 0.01 0.22 -0.04 1.89 2.08 2nwuB1 ILE 39 HG12 -0.00 -0.02 0.11 -0.04 1.49 1.53 2nwuB1 ILE 39 HG13 -0.00 0.03 -0.15 -0.04 1.21 1.04 2nwuB1 ILE 39 HG23 -0.00 -0.00 0.03 -0.04 0.93 0.91 2nwuB1 ILE 39 HD13 -0.00 -0.00 0.05 -0.04 0.88 0.88 2nwuB1 ILE 40 H -0.01 0.12 -0.68 -0.55 8.25 7.13 2nwuB1 ILE 40 HA -0.01 0.22 0.97 -0.75 4.18 4.61 2nwuB1 ILE 40 HB -0.01 0.10 0.07 -0.04 1.89 2.01 2nwuB1 ILE 40 HG12 -0.01 -0.02 -0.05 -0.04 1.49 1.38 2nwuB1 ILE 40 HG13 -0.00 -0.15 -0.12 -0.04 1.21 0.90 2nwuB1 ILE 40 HG23 -0.01 0.01 -0.26 -0.04 0.93 0.63 2nwuB1 ILE 40 HD13 -0.00 0.02 -0.00 -0.04 0.88 0.85 2nwuB1 ASP 41 H -0.01 0.61 0.30 -0.55 8.40 8.75 2nwuB1 ASP 41 HA -0.01 0.24 0.89 -0.75 4.63 4.99 2nwuB1 ASP 41 HB2 -0.02 -0.04 0.12 -0.04 2.71 2.73 2nwuB1 ASP 41 HB3 -0.02 0.02 0.03 -0.04 2.70 2.69 2nwuB1 ILE 42 H -0.02 0.72 0.36 -0.55 8.25 8.76 2nwuB1 ILE 42 HA -0.02 0.20 1.05 -0.75 4.18 4.65 2nwuB1 ILE 42 HB -0.02 -0.10 -0.02 -0.04 1.89 1.71 2nwuB1 ILE 42 HG12 -0.01 0.02 -0.26 -0.04 1.49 1.20 2nwuB1 ILE 42 HG13 -0.01 -0.04 -0.60 -0.04 1.21 0.52 2nwuB1 ILE 42 HG23 -0.02 0.02 -0.23 -0.04 0.93 0.66 2nwuB1 ILE 42 HD13 -0.01 -0.01 -0.24 -0.04 0.88 0.59 2nwuB1 LEU 43 H -0.04 0.86 0.37 -0.55 8.37 9.01 2nwuB1 LEU 43 HA -0.06 0.20 0.97 -0.75 4.35 4.71 2nwuB1 LEU 43 HB2 -0.08 -0.03 0.14 -0.04 1.64 1.63 2nwuB1 LEU 43 HB3 -0.12 0.07 0.01 -0.04 1.64 1.56 2nwuB1 LEU 43 HG -0.05 0.01 -0.10 -0.04 1.64 1.46 2nwuB1 LEU 43 HD13 -0.08 -0.02 -0.10 -0.04 0.93 0.70 2nwuB1 LEU 43 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.65 2nwuB1 VAL 44 H -0.06 0.63 0.32 -0.55 8.24 8.58 2nwuB1 VAL 44 HA -0.03 0.23 0.97 -0.75 4.13 4.55 2nwuB1 VAL 44 HB -0.03 0.03 0.15 -0.04 2.12 2.23 2nwuB1 VAL 44 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.72 2nwuB1 VAL 44 HG23 -0.03 -0.03 -0.20 -0.04 0.95 0.66 2nwuB1 LEU 45 H -0.02 0.91 0.33 -0.55 8.37 9.04 2nwuB1 LEU 45 HA -0.05 0.27 1.09 -0.75 4.35 4.92 2nwuB1 LEU 45 HB2 0.22 0.04 0.11 -0.04 1.64 1.97 2nwuB1 LEU 45 HB3 -0.22 -0.08 0.05 -0.04 1.64 1.35 2nwuB1 LEU 45 HG -0.17 0.07 -0.14 -0.04 1.64 1.36 2nwuB1 LEU 45 HD13 -0.61 -0.03 -0.09 -0.04 0.93 0.15 2nwuB1 LEU 45 HD23 -0.45 0.02 -0.18 -0.04 0.89 0.24 2nwuB1 GLU 46 H 0.11 0.32 0.31 -0.55 8.60 8.80 2nwuB1 GLU 46 HA 0.32 0.48 1.24 -0.75 4.29 5.57 2nwuB1 GLU 46 HB2 0.09 -0.14 0.02 -0.04 2.09 2.02 2nwuB1 GLU 46 HB3 0.12 0.01 0.07 -0.04 1.99 2.14 2nwuB1 GLU 46 HG2 0.08 0.17 -0.24 -0.04 2.34 2.32 2nwuB1 GLU 46 HG3 0.06 -0.02 -0.61 -0.04 2.34 1.73 2nwuB1 ALA 47 H 0.28 0.63 0.34 -0.55 8.40 9.10 2nwuB1 ALA 47 HA 0.10 0.03 0.81 -0.75 4.34 4.52 2nwuB1 ALA 47 HB3 0.19 0.01 0.04 -0.04 1.41 1.61 2nwuB1 ARG 48 H 0.08 0.09 0.21 -0.55 8.46 8.29 2nwuB1 ARG 48 HA 0.09 0.21 0.85 -0.75 4.34 4.74 2nwuB1 ARG 48 HB2 0.05 -0.02 0.07 -0.04 1.90 1.97 2nwuB1 ARG 48 HB3 0.05 -0.05 0.12 -0.04 1.80 1.88 2nwuB1 ARG 48 HG2 0.04 -0.04 0.01 -0.04 1.67 1.63 2nwuB1 ARG 48 HG3 0.05 0.01 -0.08 -0.04 1.67 1.60 2nwuB1 ARG 48 HD2 0.07 0.18 0.03 -0.04 3.22 3.46 2nwuB1 ARG 48 HD3 0.05 -0.05 -0.01 -0.04 3.22 3.17 2nwuB1 THR 49 H 0.08 0.01 0.12 -0.55 8.28 7.94 2nwuB1 THR 49 HA 0.05 0.48 1.23 -0.75 4.39 5.40 2nwuB1 THR 49 HB 0.01 -0.01 0.13 -0.04 4.32 4.41 2nwuB1 THR 49 HG23 0.02 0.02 -0.04 -0.04 1.22 1.19 2nwuB1 LEU 50 H -0.02 0.32 0.15 -0.55 8.37 8.27 2nwuB1 LEU 50 HA 0.13 0.11 0.33 -0.75 4.35 4.17 2nwuB1 LEU 50 HB2 -0.25 0.09 0.09 -0.04 1.64 1.53 2nwuB1 LEU 50 HB3 -0.28 0.01 0.02 -0.04 1.64 1.34 2nwuB1 LEU 50 HG -0.04 -0.01 -0.04 -0.04 1.64 1.51 2nwuB1 LEU 50 HD13 -0.00 0.02 -0.16 -0.04 0.93 0.74 2nwuB1 LEU 50 HD23 -0.60 0.03 -0.06 -0.04 0.89 0.21 2nwuB1 LYS 51 H 0.03 0.02 -0.59 -0.55 8.42 7.33 2nwuB1 LYS 51 HA 0.14 0.10 0.37 -0.75 4.32 4.17 2nwuB1 LYS 51 HB2 0.04 -0.06 0.04 -0.04 1.87 1.85 2nwuB1 LYS 51 HB3 0.07 0.05 -0.09 -0.04 1.79 1.78 2nwuB1 LYS 51 HG2 0.02 0.01 0.02 -0.04 1.46 1.47 2nwuB1 LYS 51 HG3 0.05 0.02 0.06 -0.04 1.46 1.55 2nwuB1 LYS 51 HD2 -0.07 0.02 -0.03 -0.04 1.69 1.56 2nwuB1 LYS 51 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 2nwuB1 LYS 51 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 2nwuB1 LYS 51 HE3 -0.02 0.01 0.01 -0.04 2.99 2.94 2nwuB1 SER 52 H 0.17 0.60 -0.32 -0.55 8.46 8.36 2nwuB1 SER 52 HA 0.14 0.06 0.42 -0.75 4.49 4.35 2nwuB1 SER 52 HB2 0.22 0.04 -0.01 -0.04 3.95 4.15 2nwuB1 SER 52 HB3 0.18 -0.08 0.13 -0.04 3.93 4.11 2nwuB1 LEU 53 H 0.35 0.50 -0.75 -0.55 8.37 7.92 2nwuB1 LEU 53 HA 0.42 0.31 0.95 -0.75 4.35 5.28 2nwuB1 LEU 53 HB2 0.43 0.19 0.09 -0.04 1.64 2.31 2nwuB1 LEU 53 HB3 0.15 -0.07 0.18 -0.04 1.64 1.85 2nwuB1 LEU 53 HG 0.31 -0.07 -0.23 -0.04 1.64 1.61 2nwuB1 LEU 53 HD13 0.10 -0.00 -0.07 -0.04 0.93 0.91 2nwuB1 LEU 53 HD23 0.30 0.04 -0.03 -0.04 0.89 1.17 2nwuB1 LEU 54 H 0.26 0.53 -0.14 -0.55 8.37 8.48 2nwuB1 LEU 54 HA 0.24 0.07 0.45 -0.75 4.35 4.35 2nwuB1 LEU 54 HB2 0.17 0.29 0.23 -0.04 1.64 2.30 2nwuB1 LEU 54 HB3 0.14 -0.00 -0.02 -0.04 1.64 1.72 2nwuB1 LEU 54 HG 0.11 -0.01 0.05 -0.04 1.64 1.75 2nwuB1 LEU 54 HD13 0.30 -0.01 0.05 -0.04 0.93 1.23 2nwuB1 LEU 54 HD23 0.09 -0.01 0.06 -0.04 0.89 1.00 2nwuB1 LYS 55 H 0.21 0.20 -0.21 -0.55 8.42 8.07 2nwuB1 LYS 55 HA 0.13 0.03 0.47 -0.75 4.32 4.19 2nwuB1 LYS 55 HB2 0.22 0.03 -0.13 -0.04 1.87 1.95 2nwuB1 LYS 55 HB3 0.15 0.28 0.14 -0.04 1.79 2.32 2nwuB1 LYS 55 HG2 0.08 -0.06 -0.01 -0.04 1.46 1.43 2nwuB1 LYS 55 HG3 0.10 -0.13 -0.05 -0.04 1.46 1.35 2nwuB1 LYS 55 HD2 0.06 0.07 -0.21 -0.04 1.69 1.56 2nwuB1 LYS 55 HD3 0.02 0.13 -0.03 -0.04 1.68 1.77 2nwuB1 LYS 55 HE2 0.02 -0.07 -0.03 -0.04 2.99 2.87 2nwuB1 LYS 55 HE3 0.02 -0.08 -0.05 -0.04 2.99 2.84 2nwuB1 PHE 56 H 0.35 0.18 -0.42 -0.55 8.34 7.89 2nwuB1 PHE 56 HA 0.01 0.03 0.47 -0.75 4.62 4.37 2nwuB1 PHE 56 HB2 0.14 0.20 0.16 -0.04 3.15 3.61 2nwuB1 PHE 56 HB3 -0.01 0.14 0.12 -0.04 3.06 3.27 2nwuB1 PHE 56 HD2 -0.15 0.05 -0.20 -0.04 7.28 6.94 2nwuB1 PHE 56 HE2 -0.58 0.00 -0.11 -0.04 7.38 6.64 2nwuB1 PHE 56 HZ -0.48 -0.03 -0.12 -0.04 7.32 6.64 2nwuB1 HIS 57 H 0.16 0.46 -0.06 -0.55 8.41 8.43 2nwuB1 HIS 57 HA -0.26 0.06 0.42 -0.75 4.63 4.09 2nwuB1 HIS 57 HB2 -0.72 0.01 0.11 -0.04 3.26 2.61 2nwuB1 HIS 57 HB3 -0.11 0.12 0.23 -0.04 3.20 3.40 2nwuB1 HIS 57 HD2 -1.79 -0.05 -0.23 -0.04 6.97 4.86 2nwuB1 HIS 57 HE1 0.00 -0.07 -0.03 -0.04 7.75 7.61 2nwuB1 ARG 58 H 0.14 0.48 -0.17 -0.55 8.46 8.35 2nwuB1 ARG 58 HA 0.04 0.04 0.43 -0.75 4.34 4.09 2nwuB1 ARG 58 HB2 0.11 0.01 0.12 -0.04 1.90 2.10 2nwuB1 ARG 58 HB3 0.08 0.11 0.16 -0.04 1.80 2.11 2nwuB1 ARG 58 HG2 0.03 -0.02 -0.22 -0.04 1.67 1.42 2nwuB1 ARG 58 HG3 0.04 -0.05 0.06 -0.04 1.67 1.69 2nwuB1 ARG 58 HD2 0.03 -0.04 -0.00 -0.04 3.22 3.17 2nwuB1 ARG 58 HD3 0.06 -0.02 0.01 -0.04 3.22 3.22 2nwuB1 VAL 59 H 0.00 0.55 -0.13 -0.55 8.24 8.12 2nwuB1 VAL 59 HA -0.03 -0.02 0.45 -0.75 4.13 3.78 2nwuB1 VAL 59 HB 0.06 0.18 0.15 -0.04 2.12 2.48 2nwuB1 VAL 59 HG13 -0.47 0.05 -0.00 -0.04 0.97 0.50 2nwuB1 VAL 59 HG23 -0.03 -0.02 0.02 -0.04 0.95 0.88 2nwuB1 LEU 60 H -0.14 0.57 -0.18 -0.55 8.37 8.07 2nwuB1 LEU 60 HA -0.14 -0.04 0.34 -0.75 4.35 3.75 2nwuB1 LEU 60 HB2 -0.18 0.27 0.14 -0.04 1.64 1.83 2nwuB1 LEU 60 HB3 -0.12 -0.10 0.01 -0.04 1.64 1.39 2nwuB1 LEU 60 HG -0.01 0.29 0.06 -0.04 1.64 1.94 2nwuB1 LEU 60 HD13 0.04 -0.00 -0.09 -0.04 0.93 0.84 2nwuB1 LEU 60 HD23 -0.03 -0.05 -0.07 -0.04 0.89 0.70 2nwuB1 ARG 61 H -0.13 0.36 -0.44 -0.55 8.46 7.70 2nwuB1 ARG 61 HA -0.11 0.03 0.71 -0.75 4.34 4.22 2nwuB1 ARG 61 HB2 -0.09 0.17 0.22 -0.04 1.90 2.15 2nwuB1 ARG 61 HB3 -0.08 -0.06 0.06 -0.04 1.80 1.68 2nwuB1 ARG 61 HG2 -0.16 -0.05 0.06 -0.04 1.67 1.49 2nwuB1 ARG 61 HG3 -0.24 0.01 -0.02 -0.04 1.67 1.38 2nwuB1 ARG 61 HD2 -0.19 0.01 0.04 -0.04 3.22 3.04 2nwuB1 ARG 61 HD3 -0.11 -0.08 0.03 -0.04 3.22 3.02 2nwuB1 ASN 62 H -0.05 0.56 0.18 -0.55 8.53 8.67 2nwuB1 ASN 62 HA -0.03 0.02 0.43 -0.75 4.76 4.43 2nwuB1 ASN 62 HB2 -0.02 0.04 0.15 -0.04 2.88 3.01 2nwuB1 ASN 62 HB3 -0.02 -0.04 0.07 -0.04 2.79 2.77 2nwuB1 ASN 62 HD21 0.01 -0.05 0.01 -0.04 7.03 6.95 2nwuB1 ASN 62 HD22 0.00 0.01 0.00 -0.04 7.74 7.71 2nwuB1 GLU 63 H -0.07 0.46 -0.36 -0.55 8.60 8.09 2nwuB1 GLU 63 HA -0.04 0.11 0.67 -0.75 4.29 4.27 2nwuB1 GLU 63 HB2 -0.09 0.06 0.03 -0.04 2.09 2.05 2nwuB1 GLU 63 HB3 -0.07 -0.07 0.06 -0.04 1.99 1.87 2nwuB1 GLU 63 HG2 -0.05 -0.02 0.00 -0.04 2.34 2.24 2nwuB1 GLU 63 HG3 -0.07 0.10 0.05 -0.04 2.34 2.38 2nwuB1 ARG 64 H -0.07 0.27 -0.44 -0.55 8.46 7.67 2nwuB1 ARG 64 HA -0.07 0.06 0.44 -0.75 4.34 4.01 2nwuB1 ARG 64 HB2 -0.04 0.16 -0.05 -0.04 1.90 1.93 2nwuB1 ARG 64 HB3 -0.04 -0.14 0.26 -0.04 1.80 1.83 2nwuB1 ARG 64 HG2 -0.04 0.02 0.09 -0.04 1.67 1.69 2nwuB1 ARG 64 HG3 -0.04 0.16 -0.17 -0.04 1.67 1.58 2nwuB1 ARG 64 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.13 2nwuB1 ARG 64 HD3 -0.03 0.00 -0.05 -0.04 3.22 3.10 2nwuB1 ILE 65 H -0.07 0.52 0.00 -0.55 8.25 8.16 2nwuB1 ILE 65 HA -0.04 0.16 0.97 -0.75 4.18 4.52 2nwuB1 ILE 65 HB 0.01 -0.14 0.19 -0.04 1.89 1.91 2nwuB1 ILE 65 HG12 -0.07 0.10 -0.00 -0.04 1.49 1.48 2nwuB1 ILE 65 HG13 -0.00 -0.06 -0.06 -0.04 1.21 1.05 2nwuB1 ILE 65 HG23 -0.04 0.05 -0.19 -0.04 0.93 0.70 2nwuB1 ILE 65 HD13 -0.06 -0.00 -0.02 -0.04 0.88 0.76 2nwuB1 LEU 66 H -0.09 0.22 -0.11 -0.55 8.37 7.86 2nwuB1 LEU 66 HA -0.10 0.13 0.41 -0.75 4.35 4.03 2nwuB1 LEU 66 HB2 -0.13 -0.09 -0.02 -0.04 1.64 1.35 2nwuB1 LEU 66 HB3 -0.18 0.19 -0.06 -0.04 1.64 1.55 2nwuB1 LEU 66 HG -0.13 -0.01 0.02 -0.04 1.64 1.48 2nwuB1 LEU 66 HD13 -0.19 0.02 -0.04 -0.04 0.93 0.68 2nwuB1 LEU 66 HD23 -0.19 -0.00 -0.01 -0.04 0.89 0.64 2nwuB1 ASP 67 H -0.08 0.09 -0.21 -0.55 8.40 7.65 2nwuB1 ASP 67 HA -0.10 0.11 0.38 -0.75 4.63 4.27 2nwuB1 ASP 67 HB2 -0.07 0.03 0.00 -0.04 2.71 2.63 2nwuB1 ASP 67 HB3 -0.08 0.01 0.07 -0.04 2.70 2.66 2nwuB1 SER 68 H -0.04 0.09 -0.19 -0.55 8.46 7.78 2nwuB1 SER 68 HA -0.04 0.04 0.39 -0.75 4.49 4.11 2nwuB1 SER 68 HB2 0.03 -0.03 0.11 -0.04 3.95 4.01 2nwuB1 SER 68 HB3 0.05 0.16 0.12 -0.04 3.93 4.21 2nwuB1 ALA 69 H -0.05 0.49 -0.18 -0.55 8.40 8.11 2nwuB1 ALA 69 HA -0.60 -0.03 0.40 -0.75 4.34 3.35 2nwuB1 ALA 69 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 2nwuB1 ARG 70 H -0.13 0.48 -0.27 -0.55 8.46 7.98 2nwuB1 ARG 70 HA -0.13 0.03 0.41 -0.75 4.34 3.90 2nwuB1 ARG 70 HB2 -0.11 0.19 0.06 -0.04 1.90 2.00 2nwuB1 ARG 70 HB3 -0.10 0.01 0.10 -0.04 1.80 1.77 2nwuB1 ARG 70 HG2 -0.04 -0.06 -0.17 -0.04 1.67 1.35 2nwuB1 ARG 70 HG3 -0.02 0.03 0.01 -0.04 1.67 1.65 2nwuB1 ARG 70 HD2 -0.07 0.12 -0.19 -0.04 3.22 3.03 2nwuB1 ARG 70 HD3 -0.04 -0.09 -0.07 -0.04 3.22 2.99 2nwuB1 LYS 71 H -0.16 0.28 -0.15 -0.55 8.42 7.83 2nwuB1 LYS 71 HA -0.14 0.07 0.48 -0.75 4.32 3.98 2nwuB1 LYS 71 HB2 -0.24 -0.03 0.05 -0.04 1.87 1.61 2nwuB1 LYS 71 HB3 -0.15 -0.05 0.10 -0.04 1.79 1.64 2nwuB1 LYS 71 HG2 -0.19 0.10 0.20 -0.04 1.46 1.52 2nwuB1 LYS 71 HG3 -0.51 0.03 0.06 -0.04 1.46 1.00 2nwuB1 LYS 71 HD2 -0.16 -0.04 0.00 -0.04 1.69 1.45 2nwuB1 LYS 71 HD3 -0.21 -0.06 0.03 -0.04 1.68 1.39 2nwuB1 LYS 71 HE2 -0.45 0.02 -0.04 -0.04 2.99 2.48 2nwuB1 LYS 71 HE3 -0.23 0.02 -0.01 -0.04 2.99 2.72 2nwuB1 TYR 72 H -0.27 0.36 -0.12 -0.55 8.29 7.71 2nwuB1 TYR 72 HA -0.19 0.02 0.40 -0.75 4.56 4.03 2nwuB1 TYR 72 HB2 -1.09 0.07 0.13 -0.04 3.06 2.13 2nwuB1 TYR 72 HB3 -0.67 -0.07 -0.04 -0.04 2.98 2.16 2nwuB1 TYR 72 HD2 -0.22 0.14 -0.01 -0.04 7.15 7.02 2nwuB1 TYR 72 HE2 0.00 0.01 -0.04 -0.04 6.85 6.78 2nwuB1 LEU 73 H -0.30 0.57 -0.23 -0.55 8.37 7.86 2nwuB1 LEU 73 HA -0.20 0.01 0.27 -0.75 4.35 3.68 2nwuB1 LEU 73 HB2 -0.19 0.16 0.14 -0.04 1.64 1.70 2nwuB1 LEU 73 HB3 -0.17 -0.12 0.04 -0.04 1.64 1.34 2nwuB1 LEU 73 HG -0.58 0.02 0.01 -0.04 1.64 1.05 2nwuB1 LEU 73 HD13 -0.22 -0.02 -0.15 -0.04 0.93 0.50 2nwuB1 LEU 73 HD23 -0.91 -0.03 -0.14 -0.04 0.89 -0.22 2nwuB1 LYS 75 HA -0.02 -0.13 0.36 -0.75 4.32 3.78 2nwuB1 LYS 75 HB2 -0.08 -0.11 0.14 -0.04 1.87 1.78 2nwuB1 LYS 75 HB3 -0.08 0.14 0.15 -0.04 1.79 1.96 2nwuB1 LYS 75 HG2 0.02 0.06 -0.27 -0.04 1.46 1.23 2nwuB1 LYS 75 HG3 -0.01 -0.08 0.08 -0.04 1.46 1.41 2nwuB1 LYS 75 HD2 -0.08 -0.06 0.01 -0.04 1.69 1.52 2nwuB1 LYS 75 HD3 -0.06 0.00 -0.02 -0.04 1.68 1.56 2nwuB1 LYS 75 HE2 0.05 0.02 -0.02 -0.04 2.99 3.00 2nwuB1 LYS 75 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.94 2nwuB1 GLY 76 H 0.02 0.33 -1.74 -0.55 8.43 6.49 2nwuB1 GLY 76 HA2 0.09 0.02 0.51 -0.51 4.01 4.12 2nwuB1 GLY 76 HA3 0.14 0.07 0.38 -0.51 4.01 4.09 2nwuB1 ILE 77 H 0.04 0.17 0.01 -0.55 8.25 7.92 2nwuB1 ILE 77 HA 0.09 0.11 0.76 -0.75 4.18 4.38 2nwuB1 ILE 77 HB 0.04 0.00 0.02 -0.04 1.89 1.91 2nwuB1 ILE 77 HG12 0.07 -0.08 -0.06 -0.04 1.49 1.38 2nwuB1 ILE 77 HG13 0.04 0.32 0.07 -0.04 1.21 1.59 2nwuB1 ILE 77 HG23 0.06 -0.03 -0.11 -0.04 0.93 0.81 2nwuB1 ILE 77 HD13 0.04 -0.04 -0.14 -0.04 0.88 0.70 2nwuB1 GLU 78 H 0.07 0.29 0.30 -0.55 8.60 8.71 2nwuB1 GLU 78 HA 0.04 0.22 0.95 -0.75 4.29 4.76 2nwuB1 GLU 78 HB2 0.06 0.13 -0.07 -0.04 2.09 2.17 2nwuB1 GLU 78 HB3 0.07 -0.14 0.14 -0.04 1.99 2.01 2nwuB1 GLU 78 HG2 0.05 -0.03 -0.02 -0.04 2.34 2.29 2nwuB1 GLU 78 HG3 0.04 -0.07 -0.20 -0.04 2.34 2.07 2nwuB1 GLY 79 H 0.06 0.01 0.17 -0.55 8.43 8.12 2nwuB1 GLY 79 HA2 0.03 0.26 0.94 -0.51 4.01 4.74 2nwuB1 GLY 79 HA3 0.03 -0.05 0.43 -0.51 4.01 3.92 2nwuB1 ASN 80 H 0.04 0.14 0.14 -0.55 8.53 8.30 2nwuB1 ASN 80 HA 0.04 0.30 0.87 -0.75 4.76 5.22 2nwuB1 ASN 80 HB2 0.03 -0.06 0.11 -0.04 2.88 2.91 2nwuB1 ASN 80 HB3 0.01 -0.01 0.03 -0.04 2.79 2.79 2nwuB1 ASN 80 HD21 -0.00 -0.00 0.01 -0.04 7.03 6.99 2nwuB1 ASN 80 HD22 0.01 -0.02 0.02 -0.04 7.74 7.70 2nwuB1 THR 81 H 0.08 -0.08 -0.23 -0.55 8.28 7.50 2nwuB1 THR 81 HA 0.12 0.47 1.04 -0.75 4.39 5.27 2nwuB1 THR 81 HB 0.13 0.09 0.06 -0.04 4.32 4.56 2nwuB1 THR 81 HG23 0.07 -0.04 -0.17 -0.04 1.22 1.04 2nwuB1 ILE 82 H 0.15 0.39 0.33 -0.55 8.25 8.57 2nwuB1 ILE 82 HA 0.14 0.28 0.85 -0.75 4.18 4.69 2nwuB1 ILE 82 HB 0.20 -0.09 0.06 -0.04 1.89 2.02 2nwuB1 ILE 82 HG12 0.11 0.06 -0.14 -0.04 1.49 1.48 2nwuB1 ILE 82 HG13 0.14 -0.10 -0.31 -0.04 1.21 0.90 2nwuB1 ILE 82 HG23 0.21 0.03 -0.23 -0.04 0.93 0.90 2nwuB1 ILE 82 HD13 0.11 0.02 -0.06 -0.04 0.88 0.90 2nwuB1 ALA 83 H 0.16 0.77 0.25 -0.55 8.40 9.03 2nwuB1 ALA 83 HA -0.06 0.36 1.15 -0.75 4.34 5.03 2nwuB1 ALA 83 HB3 0.09 -0.02 0.06 -0.04 1.41 1.50 2nwuB1 PHE 84 H -0.42 0.54 0.23 -0.55 8.34 8.14 2nwuB1 PHE 84 HA 0.06 0.17 0.46 -0.75 4.62 4.56 2nwuB1 PHE 84 HB2 0.21 -0.06 0.05 -0.04 3.15 3.32 2nwuB1 PHE 84 HB3 0.08 0.20 -0.20 -0.04 3.06 3.11 2nwuB1 PHE 84 HD2 0.08 -0.00 -0.31 -0.04 7.28 7.00 2nwuB1 PHE 84 HE2 -0.32 -0.00 -0.18 -0.04 7.38 6.84 2nwuB1 PHE 84 HZ -0.86 0.00 -0.13 -0.04 7.32 6.29 2nwuB1 ILE 86 HA -0.10 -0.09 0.38 -0.75 4.18 3.62 2nwuB1 ILE 86 HB -0.24 -0.08 0.03 -0.04 1.89 1.56 2nwuB1 ILE 86 HG12 0.36 0.11 0.02 -0.04 1.49 1.93 2nwuB1 ILE 86 HG13 0.14 -0.08 -0.27 -0.04 1.21 0.95 2nwuB1 ILE 86 HG23 -0.38 -0.01 -0.15 -0.04 0.93 0.35 2nwuB1 ILE 86 HD13 0.16 0.01 -0.10 -0.04 0.88 0.91 2nwuB1 HIS 87 H 0.03 0.66 0.28 -0.55 8.41 8.84 2nwuB1 HIS 87 HA -0.00 0.03 0.54 -0.75 4.63 4.44 2nwuB1 HIS 87 HB2 -0.04 0.15 0.07 -0.04 3.26 3.40 2nwuB1 HIS 87 HB3 -0.04 -0.05 0.17 -0.04 3.20 3.24 2nwuB1 HIS 87 HD2 -0.00 0.09 -0.03 -0.04 6.97 6.99 2nwuB1 HIS 87 HE1 0.00 0.04 0.00 -0.04 7.75 7.75 2nwuB1 LYS 88 H -0.20 0.20 0.27 -0.55 8.42 8.13 2nwuB1 LYS 88 HA 0.06 0.18 0.42 -0.75 4.32 4.22 2nwuB1 LYS 88 HB2 -0.03 0.13 0.08 -0.04 1.87 2.01 2nwuB1 LYS 88 HB3 -0.10 -0.05 0.17 -0.04 1.79 1.77 2nwuB1 LYS 88 HG2 0.01 -0.05 -0.46 -0.04 1.46 0.92 2nwuB1 LYS 88 HG3 0.01 0.04 -0.03 -0.04 1.46 1.44 2nwuB1 LYS 88 HD2 -0.04 -0.01 -0.01 -0.04 1.69 1.59 2nwuB1 LYS 88 HD3 -0.01 -0.07 -0.06 -0.04 1.68 1.50 2nwuB1 LYS 88 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2nwuB1 LYS 88 HE3 -0.02 0.12 -0.00 -0.04 2.99 3.05 2nwuB1 GLN 89 H -0.06 0.10 -0.01 -0.55 8.47 7.95 2nwuB1 GLN 89 HA 0.08 0.12 0.43 -0.75 4.36 4.23 2nwuB1 GLN 89 HB2 0.44 -0.03 0.05 -0.04 2.15 2.57 2nwuB1 GLN 89 HB3 0.13 0.05 -0.02 -0.04 2.02 2.14 2nwuB1 GLN 89 HG2 -0.01 -0.02 0.05 -0.04 2.40 2.38 2nwuB1 GLN 89 HG3 0.07 0.03 0.01 -0.04 2.39 2.46 2nwuB1 GLN 89 HE21 -0.00 0.00 -0.05 -0.04 6.97 6.89 2nwuB1 GLN 89 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.63 2nwuB1 ALA 90 H 0.75 0.01 -0.25 -0.55 8.40 8.37 2nwuB1 ALA 90 HA 0.00 0.03 0.34 -0.75 4.34 3.96 2nwuB1 ALA 90 HB3 -0.10 0.03 0.01 -0.04 1.41 1.30 2nwuB1 ALA 91 H 0.18 0.43 -0.20 -0.55 8.40 8.26 2nwuB1 ALA 91 HA 0.32 0.08 0.26 -0.75 4.34 4.25 2nwuB1 ALA 91 HB3 0.24 0.06 0.03 -0.04 1.41 1.70 2nwuB1 ALA 92 H 0.08 0.35 -0.33 -0.55 8.40 7.96 2nwuB1 ALA 92 HA 0.00 -0.01 0.42 -0.75 4.34 3.99 2nwuB1 ALA 92 HB3 0.03 0.01 0.12 -0.04 1.41 1.52 2nwuB1 VAL 93 H 0.04 0.56 -0.38 -0.55 8.24 7.91 2nwuB1 VAL 93 HA -0.00 0.15 0.93 -0.75 4.13 4.45 2nwuB1 VAL 93 HB 0.00 -0.06 0.19 -0.04 2.12 2.20 2nwuB1 VAL 93 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.87 2nwuB1 VAL 93 HG23 0.01 0.01 0.06 -0.04 0.95 0.99 2nwuB1 GLY 94 H -0.02 0.56 -0.24 -0.55 8.43 8.18 2nwuB1 GLY 94 HA2 -0.07 0.04 0.29 -0.51 4.01 3.76 2nwuB1 GLY 94 HA3 -0.01 0.02 0.48 -0.51 4.01 3.99 2nwuB1 VAL 95 H 0.09 0.44 -0.29 -0.55 8.24 7.93 2nwuB1 VAL 95 HA 0.05 0.21 0.95 -0.75 4.13 4.59 2nwuB1 VAL 95 HB -0.01 -0.08 -0.07 -0.04 2.12 1.93 2nwuB1 VAL 95 HG13 -0.07 -0.02 -0.27 -0.04 0.97 0.58 2nwuB1 VAL 95 HG23 -0.01 0.04 -0.17 -0.04 0.95 0.76 2nwuB1 LEU 96 H -0.15 0.21 0.06 -0.55 8.37 7.94 2nwuB1 LEU 96 HA -0.43 0.15 0.78 -0.75 4.35 4.10 2nwuB1 LEU 96 HB2 -1.47 0.06 -0.07 -0.04 1.64 0.12 2nwuB1 LEU 96 HB3 -0.63 -0.00 0.03 -0.04 1.64 1.00 2nwuB1 LEU 96 HG -0.99 -0.03 -0.10 -0.04 1.64 0.48 2nwuB1 LEU 96 HD13 -2.00 0.02 -0.09 -0.04 0.93 -1.19 2nwuB1 LEU 96 HD23 -1.00 -0.01 -0.35 -0.04 0.89 -0.52 2nwuB1 SER 97 H -0.29 0.25 0.12 -0.55 8.46 7.99 2nwuB1 SER 97 HA -0.19 0.14 0.75 -0.75 4.49 4.44 2nwuB1 SER 97 HB2 -0.13 0.07 -0.20 -0.04 3.95 3.65 2nwuB1 SER 97 HB3 -0.10 -0.11 0.05 -0.04 3.93 3.72 2nwuB1 PHE 98 H -0.07 0.15 0.09 -0.55 8.34 7.96 2nwuB1 PHE 98 HA -0.21 0.12 0.61 -0.75 4.62 4.39 2nwuB1 PHE 98 HB2 -1.13 0.00 0.06 -0.04 3.15 2.04 2nwuB1 PHE 98 HB3 -1.19 0.02 0.03 -0.04 3.06 1.88 2nwuB1 PHE 98 HD2 -0.17 -0.03 -0.02 -0.04 7.28 7.02 2nwuB1 PHE 98 HE2 -0.46 0.03 -0.09 -0.04 7.38 6.81 2nwuB1 PHE 98 HZ -0.09 0.05 -0.08 -0.04 7.32 7.15 2nwuB1 VAL 99 H 0.03 0.17 0.14 -0.55 8.24 8.03 2nwuB1 VAL 99 HA 0.04 0.15 0.46 -0.75 4.13 4.03 2nwuB1 VAL 99 HB 0.06 -0.00 0.04 -0.04 2.12 2.17 2nwuB1 VAL 99 HG13 0.08 -0.01 -0.30 -0.04 0.97 0.71 2nwuB1 VAL 99 HG23 0.04 0.00 0.04 -0.04 0.95 0.99 2nwuB1 ALA 109 HA -0.05 -0.18 0.40 -0.75 4.34 3.75 2nwuB1 ALA 109 HB3 -0.01 0.01 0.23 -0.04 1.41 1.60 2nwuB1 ILE 110 H 0.03 0.52 0.22 -0.55 8.25 8.47 2nwuB1 ILE 110 HA -0.03 0.11 0.82 -0.75 4.18 4.33 2nwuB1 ILE 110 HB 0.21 0.04 0.13 -0.04 1.89 2.22 2nwuB1 ILE 110 HG12 0.06 -0.09 -0.09 -0.04 1.49 1.34 2nwuB1 ILE 110 HG13 0.16 0.01 -0.12 -0.04 1.21 1.22 2nwuB1 ILE 110 HG23 -0.08 -0.00 -0.14 -0.04 0.93 0.67 2nwuB1 ILE 110 HD13 0.03 0.00 -0.08 -0.04 0.88 0.78 2nwuB1 LYS 111 H -0.11 0.73 0.39 -0.55 8.42 8.88 2nwuB1 LYS 111 HA -0.16 0.25 0.93 -0.75 4.32 4.58 2nwuB1 LYS 111 HB2 -0.02 0.06 0.21 -0.04 1.87 2.08 2nwuB1 LYS 111 HB3 -0.37 -0.04 -0.04 -0.04 1.79 1.30 2nwuB1 LYS 111 HG2 0.05 -0.08 -0.07 -0.04 1.46 1.32 2nwuB1 LYS 111 HG3 -0.09 0.02 -0.12 -0.04 1.46 1.23 2nwuB1 LYS 111 HD2 0.00 -0.06 -0.29 -0.04 1.69 1.30 2nwuB1 LYS 111 HD3 -0.02 0.12 -0.31 -0.04 1.68 1.42 2nwuB1 LYS 111 HE2 0.04 -0.08 -0.08 -0.04 2.99 2.83 2nwuB1 LYS 111 HE3 0.01 0.02 -0.04 -0.04 2.99 2.93 2nwuB1 PHE 112 H -0.42 0.79 0.35 -0.55 8.34 8.50 2nwuB1 PHE 112 HA -0.46 0.17 1.02 -0.75 4.62 4.60 2nwuB1 PHE 112 HB2 -1.94 -0.00 0.11 -0.04 3.15 1.28 2nwuB1 PHE 112 HB3 -1.04 -0.03 -0.08 -0.04 3.06 1.87 2nwuB1 PHE 112 HD2 -0.30 0.08 -0.16 -0.04 7.28 6.86 2nwuB1 PHE 112 HE2 0.05 0.01 -0.16 -0.04 7.38 7.24 2nwuB1 PHE 112 HZ 0.30 -0.01 -0.15 -0.04 7.32 7.42 2nwuB1 TYR 113 H -0.09 0.29 0.23 -0.55 8.29 8.16 2nwuB1 TYR 113 HA -0.02 0.27 1.02 -0.75 4.56 5.07 2nwuB1 TYR 113 HB2 -0.04 0.00 0.08 -0.04 3.06 3.06 2nwuB1 TYR 113 HB3 -0.00 -0.03 -0.03 -0.04 2.98 2.88 2nwuB1 TYR 113 HD2 -0.05 0.05 -0.08 -0.04 7.15 7.02 2nwuB1 TYR 113 HE2 -0.04 -0.01 -0.09 -0.04 6.85 6.67 2nwuB1 ILE 114 H 0.15 0.57 0.33 -0.55 8.25 8.74 2nwuB1 ILE 114 HA 0.12 0.27 1.19 -0.75 4.18 5.00 2nwuB1 ILE 114 HB 0.16 -0.08 0.13 -0.04 1.89 2.06 2nwuB1 ILE 114 HG12 0.12 0.03 -0.12 -0.04 1.49 1.47 2nwuB1 ILE 114 HG13 0.12 -0.06 -0.38 -0.04 1.21 0.85 2nwuB1 ILE 114 HG23 0.12 -0.00 -0.28 -0.04 0.93 0.73 2nwuB1 ILE 114 HD13 0.18 0.00 -0.13 -0.04 0.88 0.89 2nwuB1 GLU 115 H 0.12 0.75 0.28 -0.55 8.60 9.21 2nwuB1 GLU 115 HA 0.11 0.15 0.91 -0.75 4.29 4.71 2nwuB1 GLU 115 HB2 0.08 -0.03 0.09 -0.04 2.09 2.19 2nwuB1 GLU 115 HB3 0.10 -0.10 0.35 -0.04 1.99 2.29 2nwuB1 GLU 115 HG2 0.06 -0.01 0.04 -0.04 2.34 2.39 2nwuB1 GLU 115 HG3 0.07 0.01 -0.09 -0.04 2.34 2.29 2nwuB1 TYR 116 H 0.17 0.77 0.25 -0.55 8.29 8.93 2nwuB1 TYR 116 HA 0.03 0.08 0.65 -0.75 4.56 4.57 2nwuB1 TYR 116 HB2 0.06 0.09 -0.45 -0.04 3.06 2.72 2nwuB1 TYR 116 HB3 0.06 -0.05 -0.26 -0.04 2.98 2.69 2nwuB1 TYR 116 HD2 0.03 0.07 -0.29 -0.04 7.15 6.92 2nwuB1 TYR 116 HE2 -0.01 0.13 -0.05 -0.04 6.85 6.88 2nwuB1 GLN 117 H -0.51 0.16 0.11 -0.55 8.47 7.69 2nwuB1 GLN 117 HA -0.10 0.07 0.45 -0.75 4.36 4.02 2nwuB1 GLN 117 HB2 -0.27 0.02 0.16 -0.04 2.15 2.03 2nwuB1 GLN 117 HB3 -0.30 -0.01 0.04 -0.04 2.02 1.71 2nwuB1 GLN 117 HG2 -0.10 -0.01 0.03 -0.04 2.40 2.28 2nwuB1 GLN 117 HG3 -0.09 0.00 0.03 -0.04 2.39 2.29 2nwuB1 GLN 117 HE21 -0.04 0.00 0.01 -0.04 6.97 6.90 2nwuB1 GLN 117 HE22 -0.08 0.01 0.03 -0.04 7.69 7.62 2nwuB1 ASN 118 H -0.64 0.09 -0.19 -0.55 8.53 7.25 2nwuB1 ASN 118 HA 0.01 0.27 0.93 -0.75 4.76 5.22 2nwuB1 ASN 118 HB2 0.07 0.02 0.15 -0.04 2.88 3.07 2nwuB1 ASN 118 HB3 0.06 -0.07 0.09 -0.04 2.79 2.83 2nwuB1 ASN 118 HD21 -0.03 0.01 -0.03 -0.04 7.03 6.93 2nwuB1 ASN 118 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 2nwuB1 PRO 119 HA 0.23 0.06 0.24 -0.51 4.44 4.46 2nwuB1 PRO 119 HB2 0.10 0.06 -0.12 -0.04 2.28 2.28 2nwuB1 PRO 119 HB3 0.13 0.06 -0.14 -0.04 2.02 2.03 2nwuB1 PRO 119 HG2 0.07 -0.14 0.06 -0.04 2.03 1.98 2nwuB1 PRO 119 HG3 0.07 0.27 0.07 -0.04 2.03 2.39 2nwuB1 PRO 119 HD2 0.05 0.13 0.24 -0.04 3.68 4.06 2nwuB1 PRO 119 HD3 0.07 0.33 -0.08 -0.04 3.65 3.93 2nwuB1 LYS 120 H 0.09 0.17 -0.24 -0.55 8.42 7.89 2nwuB1 LYS 120 HA 0.09 0.11 0.34 -0.75 4.32 4.10 2nwuB1 LYS 120 HB2 0.05 0.05 0.06 -0.04 1.87 2.00 2nwuB1 LYS 120 HB3 0.06 -0.01 -0.02 -0.04 1.79 1.77 2nwuB1 LYS 120 HG2 0.03 -0.00 -0.06 -0.04 1.46 1.40 2nwuB1 LYS 120 HG3 0.07 -0.03 -0.05 -0.04 1.46 1.41 2nwuB1 LYS 120 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 2nwuB1 LYS 120 HD3 0.05 0.03 0.01 -0.04 1.68 1.73 2nwuB1 LYS 120 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 2nwuB1 LYS 120 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.93 2nwuB1 GLU 121 H 0.16 0.33 -0.34 -0.55 8.60 8.20 2nwuB1 GLU 121 HA 0.13 0.03 0.36 -0.75 4.29 4.05 2nwuB1 GLU 121 HB2 0.28 0.15 0.03 -0.04 2.09 2.51 2nwuB1 GLU 121 HB3 0.13 0.01 0.06 -0.04 1.99 2.14 2nwuB1 GLU 121 HG2 0.07 -0.02 -0.01 -0.04 2.34 2.34 2nwuB1 GLU 121 HG3 0.11 -0.06 0.03 -0.04 2.34 2.38 2nwuB1 ILE 122 H 0.16 0.46 -0.43 -0.55 8.25 7.89 2nwuB1 ILE 122 HA 0.30 0.10 0.57 -0.75 4.18 4.39 2nwuB1 ILE 122 HB 0.12 0.19 0.09 -0.04 1.89 2.26 2nwuB1 ILE 122 HG12 -0.20 0.00 -0.09 -0.04 1.49 1.16 2nwuB1 ILE 122 HG13 0.01 -0.00 -0.10 -0.04 1.21 1.08 2nwuB1 ILE 122 HG23 0.18 -0.01 -0.13 -0.04 0.93 0.93 2nwuB1 ILE 122 HD13 -0.03 -0.01 -0.16 -0.04 0.88 0.64 2nwuB1 VAL 123 H 0.12 0.32 -0.03 -0.55 8.24 8.10 2nwuB1 VAL 123 HA -0.00 0.05 0.39 -0.75 4.13 3.82 2nwuB1 VAL 123 HB 0.08 0.03 0.11 -0.04 2.12 2.31 2nwuB1 VAL 123 HG13 -0.02 0.03 0.01 -0.04 0.97 0.95 2nwuB1 VAL 123 HG23 0.03 0.04 -0.00 -0.04 0.95 0.98 2nwuB1 ASP 124 H 0.21 0.44 -0.18 -0.55 8.40 8.32 2nwuB1 ASP 124 HA 0.39 0.12 0.20 -0.75 4.63 4.59 2nwuB1 ASP 124 HB2 0.26 0.04 -0.02 -0.04 2.71 2.95 2nwuB1 ASP 124 HB3 0.62 -0.07 -0.06 -0.04 2.70 3.14 2nwuB1 TRP 125 H 0.39 0.20 -0.57 -0.55 7.97 7.45 2nwuB1 TRP 125 HA 0.21 -0.01 0.40 -0.75 4.62 4.47 2nwuB1 TRP 125 HB2 0.08 0.05 0.07 -0.04 3.23 3.40 2nwuB1 TRP 125 HB3 0.06 0.04 0.18 -0.04 3.23 3.47 2nwuB1 TRP 125 HD1 0.13 0.28 -0.19 -0.04 7.22 7.40 2nwuB1 TRP 125 HE1 -0.30 -0.08 -0.11 -0.04 10.20 9.68 2nwuB1 TRP 125 HE3 -0.02 0.03 0.03 -0.04 7.59 7.59 2nwuB1 TRP 125 HZ2 -0.12 -0.07 -0.08 -0.04 7.44 7.12 2nwuB1 TRP 125 HZ3 -0.02 -0.03 -0.03 -0.04 7.13 7.01 2nwuB1 TRP 125 HH2 0.03 0.09 -0.14 -0.04 7.19 7.13 2nwuB1 LEU 126 H -0.00 0.39 -0.15 -0.55 8.37 8.06 2nwuB1 LEU 126 HA -0.57 0.22 0.96 -0.75 4.35 4.20 2nwuB1 LEU 126 HB2 -0.35 -0.03 0.01 -0.04 1.64 1.23 2nwuB1 LEU 126 HB3 -0.86 -0.07 -0.02 -0.04 1.64 0.65 2nwuB1 LEU 126 HG -0.14 0.29 0.09 -0.04 1.64 1.83 2nwuB1 LEU 126 HD13 -0.18 0.00 -0.14 -0.04 0.93 0.57 2nwuB1 LEU 126 HD23 -0.44 -0.04 -0.10 -0.04 0.89 0.28 2nwuB1 ALA 127 H -0.06 0.56 -0.16 -0.55 8.40 8.20 2nwuB1 ALA 127 HA -0.19 0.13 0.91 -0.75 4.34 4.44 2nwuB1 ALA 127 HB3 -0.12 -0.01 -0.02 -0.04 1.41 1.22 2nwuB1 PRO 128 HA -0.61 -0.00 0.52 -0.51 4.44 3.84 2nwuB1 PRO 128 HB2 -0.76 -0.05 0.06 -0.04 2.28 1.49 2nwuB1 PRO 128 HB3 -2.09 -0.11 0.13 -0.04 2.02 -0.09 2nwuB1 PRO 128 HG2 -0.33 0.09 0.07 -0.04 2.03 1.81 2nwuB1 PRO 128 HG3 -0.24 0.34 -0.04 -0.04 2.03 2.05 2nwuB1 PRO 128 HD2 -0.30 0.02 0.00 -0.04 3.68 3.36 2nwuB1 PRO 128 HD3 -0.23 0.13 -0.76 -0.04 3.65 2.75 2nwuB1 LYS 129 H -1.37 0.04 0.15 -0.55 8.42 6.69 2nwuB1 LYS 129 HA -0.21 0.09 0.43 -0.75 4.32 3.88 2nwuB1 LYS 129 HB2 -0.21 -0.05 0.06 -0.04 1.87 1.62 2nwuB1 LYS 129 HB3 -0.07 0.01 0.07 -0.04 1.79 1.75 2nwuB1 LYS 129 HG2 0.03 0.04 0.04 -0.04 1.46 1.53 2nwuB1 LYS 129 HG3 0.22 0.01 0.07 -0.04 1.46 1.71 2nwuB1 LYS 129 HD2 0.35 -0.02 0.00 -0.04 1.69 1.98 2nwuB1 LYS 129 HD3 0.11 -0.01 0.01 -0.04 1.68 1.76 2nwuB1 LYS 129 HE2 0.35 0.02 -0.00 -0.04 2.99 3.32 2nwuB1 LYS 129 HE3 0.19 -0.02 -0.01 -0.04 2.99 3.11 2nwuB1 THR 130 H -0.13 0.17 0.16 -0.55 8.28 7.93 2nwuB1 THR 130 HA -0.16 0.32 0.95 -0.75 4.39 4.75 2nwuB1 THR 130 HB -0.09 -0.09 -0.42 -0.04 4.32 3.68 2nwuB1 THR 130 HG23 -0.18 0.06 -0.46 -0.04 1.22 0.60 2nwuB1 ALA 131 H -0.03 0.76 0.11 -0.55 8.40 8.69 2nwuB1 ALA 131 HA 0.03 0.11 0.85 -0.75 4.34 4.57 2nwuB1 ALA 131 HB3 0.06 0.03 0.04 -0.04 1.41 1.49 2nwuB1 HIS 132 H -0.08 0.18 0.08 -0.55 8.41 8.04 2nwuB1 HIS 132 HA -0.03 0.04 0.33 -0.75 4.63 4.22 2nwuB1 HIS 132 HB2 -0.02 0.20 -0.12 -0.04 3.26 3.28 2nwuB1 HIS 132 HB3 -0.02 0.03 0.26 -0.04 3.20 3.42 2nwuB1 HIS 132 HD2 -0.01 0.02 0.04 -0.04 6.97 6.96 2nwuB1 HIS 132 HE1 -0.01 0.00 -0.00 -0.04 7.75 7.70 2nwuB1 GLY 133 H -0.04 0.03 -0.35 -0.55 8.43 7.53 2nwuB1 GLY 133 HA2 -0.05 -0.02 0.23 -0.51 4.01 3.66 2nwuB1 GLY 133 HA3 -0.02 0.17 0.50 -0.51 4.01 4.15 2nwuB1 VAL 134 H 0.01 0.39 -0.68 -0.55 8.24 7.41 2nwuB1 VAL 134 HA -0.04 0.18 0.61 -0.75 4.13 4.14 2nwuB1 VAL 134 HB -0.00 0.02 0.11 -0.04 2.12 2.21 2nwuB1 VAL 134 HG13 -0.01 0.03 -0.11 -0.04 0.97 0.84 2nwuB1 VAL 134 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 2nwuB1 PRO 135 HA -0.24 0.16 0.49 -0.51 4.44 4.33 2nwuB1 PRO 135 HB2 -0.10 -0.03 0.07 -0.04 2.28 2.18 2nwuB1 PRO 135 HB3 -0.23 0.15 0.12 -0.04 2.02 2.02 2nwuB1 PRO 135 HG2 -0.09 0.02 0.10 -0.04 2.03 2.02 2nwuB1 PRO 135 HG3 -0.15 0.06 0.07 -0.04 2.03 1.98 2nwuB1 PRO 135 HD2 -0.05 0.04 0.21 -0.04 3.68 3.84 2nwuB1 PRO 135 HD3 -0.07 0.28 0.34 -0.04 3.65 4.15 2nwuB1 LEU 136 H -0.36 0.63 0.26 -0.55 8.37 8.36 2nwuB1 LEU 136 HA 0.02 0.06 0.44 -0.75 4.35 4.12 2nwuB1 LEU 136 HB2 -0.17 -0.01 0.01 -0.04 1.64 1.43 2nwuB1 LEU 136 HB3 0.22 -0.05 0.04 -0.04 1.64 1.81 2nwuB1 LEU 136 HG -0.11 0.07 -0.33 -0.04 1.64 1.22 2nwuB1 LEU 136 HD13 0.06 -0.02 -0.17 -0.04 0.93 0.75 2nwuB1 LEU 136 HD23 0.02 -0.00 -0.12 -0.04 0.89 0.75 2nwuB1 TRP 137 H -0.33 0.25 -0.19 -0.55 7.97 7.16 2nwuB1 TRP 137 HA 0.03 0.10 0.41 -0.75 4.62 4.41 2nwuB1 TRP 137 HB2 0.04 -0.06 0.05 -0.04 3.23 3.22 2nwuB1 TRP 137 HB3 0.03 0.11 -0.16 -0.04 3.23 3.17 2nwuB1 TRP 137 HD1 0.08 -0.12 -0.27 -0.04 7.22 6.87 2nwuB1 TRP 137 HE1 0.07 0.20 -0.04 -0.04 10.20 10.39 2nwuB1 TRP 137 HE3 0.02 0.07 -0.23 -0.04 7.59 7.40 2nwuB1 TRP 137 HZ2 0.02 0.08 0.02 -0.04 7.44 7.52 2nwuB1 TRP 137 HZ3 0.01 0.01 -0.02 -0.04 7.13 7.08 2nwuB1 TRP 137 HH2 0.00 0.04 0.03 -0.04 7.19 7.22 2nwuB1 ASP 138 H 0.31 0.12 -0.03 -0.55 8.40 8.25 2nwuB1 ASP 138 HA 0.22 0.26 0.79 -0.75 4.63 5.15 2nwuB1 ASP 138 HB2 0.10 0.04 -0.20 -0.04 2.71 2.61 2nwuB1 ASP 138 HB3 0.14 -0.08 0.10 -0.04 2.70 2.82 2nwuB1 ASN 139 H 0.50 0.20 -0.02 -0.55 8.53 8.67 2nwuB1 ASN 139 HA 0.19 0.04 0.49 -0.75 4.76 4.72 2nwuB1 ASN 139 HB2 0.36 0.08 -0.06 -0.04 2.88 3.22 2nwuB1 ASN 139 HB3 0.15 0.02 0.05 -0.04 2.79 2.97 2nwuB1 ASN 139 HD21 -0.18 -0.07 -0.12 -0.04 7.03 6.61 2nwuB1 ASN 139 HD22 0.31 0.05 -0.25 -0.04 7.74 7.80 2nwuB1 PRO 140 HA 0.08 0.07 0.48 -0.51 4.44 4.55 2nwuB1 PRO 140 HB2 -0.05 0.05 0.01 -0.04 2.28 2.25 2nwuB1 PRO 140 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 2nwuB1 PRO 140 HG2 -0.04 0.07 -0.11 -0.04 2.03 1.90 2nwuB1 PRO 140 HG3 -0.00 -0.02 0.02 -0.04 2.03 1.99 2nwuB1 PRO 140 HD2 0.07 0.04 0.17 -0.04 3.68 3.91 2nwuB1 PRO 140 HD3 0.07 0.12 0.18 -0.04 3.65 3.98 2nwuB1 VAL 141 H -0.20 0.03 0.09 -0.55 8.24 7.61 2nwuB1 VAL 141 HA -2.31 0.11 0.33 -0.75 4.13 1.51 2nwuB1 VAL 141 HB -0.85 0.02 -0.05 -0.04 2.12 1.20 2nwuB1 VAL 141 HG13 -0.02 -0.01 0.03 -0.04 0.97 0.93 2nwuB1 VAL 141 HG23 -0.22 -0.02 -0.06 -0.04 0.95 0.61 2nwuB1 PRO 142 HA -0.17 0.06 0.38 -0.51 4.44 4.20 2nwuB1 PRO 142 HB2 -0.53 -0.00 -0.04 -0.04 2.28 1.67 2nwuB1 PRO 142 HB3 -0.04 -0.04 0.02 -0.04 2.02 1.92 2nwuB1 PRO 142 HG2 -0.21 -0.04 -0.17 -0.04 2.03 1.57 2nwuB1 PRO 142 HG3 -0.12 0.11 -0.01 -0.04 2.03 1.97 2nwuB1 PRO 142 HD2 -1.23 0.00 0.13 -0.04 3.68 2.55 2nwuB1 PRO 142 HD3 -1.29 0.20 0.17 -0.04 3.65 2.68 2nwuB1 PRO 143 HA -0.05 0.10 0.20 -0.51 4.44 4.19 2nwuB1 PRO 143 HB2 0.02 0.01 0.08 -0.04 2.28 2.35 2nwuB1 PRO 143 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 2nwuB1 PRO 143 HG2 0.12 0.01 0.03 -0.04 2.03 2.15 2nwuB1 PRO 143 HG3 0.03 0.02 0.06 -0.04 2.03 2.10 2nwuB1 PRO 143 HD2 0.06 0.06 0.16 -0.04 3.68 3.92 2nwuB1 PRO 143 HD3 -0.02 0.15 0.14 -0.04 3.65 3.88