============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 19 0.840 -12.577 11.110 19.244 -99.200 -91.000 TRP 29 1.040 -11.649 0.818 31.906 -99.200 -91.000 TRP6 29 1.020 -10.012 -0.574 30.929 -99.200 -91.000 HIS 31 0.900 -21.708 0.150 28.515 -99.200 -91.000 PHE 33 1.000 -24.655 -4.538 29.217 -99.200 -91.000 TRP 35 1.040 -18.665 -7.080 33.624 -99.200 -91.000 TRP6 35 1.020 -18.453 -9.433 33.712 -99.200 -91.000 PHE 37 1.000 -16.159 -7.503 25.766 -99.200 -91.000 TYR 38 0.840 -13.114 -3.007 32.634 -99.200 -91.000 TYR 51 0.840 -11.411 -17.339 23.458 -99.200 -91.000 HIS 52 0.900 -6.764 -18.763 24.914 -99.200 -91.000 TYR 72 0.840 2.340 -1.850 19.470 -99.200 -91.000 TYR 73 0.840 -2.768 1.113 18.899 -99.200 -91.000 TRP 74 1.040 3.089 6.605 12.110 -99.200 -91.000 TRP6 74 1.020 4.904 7.592 13.250 -99.200 -91.000 PHE 83 1.000 -11.734 -0.358 21.084 -99.200 -91.000 PHE 87 1.000 -16.328 -4.180 19.676 -99.200 -91.000 TYR 91 0.840 -19.831 -9.283 17.427 -99.200 -91.000 TYR 93 0.840 -15.528 -19.847 22.075 -99.200 -91.000 PHE 111 1.000 -14.664 0.901 17.373 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nxbB1 MET 23 HA -0.02 -0.04 0.19 -0.75 4.52 3.90 2nxbB1 PRO 24 HA -0.03 -0.01 0.34 -0.51 4.44 4.23 2nxbB1 PRO 24 HB2 -0.08 0.06 -0.06 -0.04 2.28 2.16 2nxbB1 PRO 24 HB3 -0.02 0.02 0.10 -0.04 2.02 2.07 2nxbB1 PRO 24 HG2 -0.05 -0.11 0.03 -0.04 2.03 1.86 2nxbB1 PRO 24 HG3 -0.03 0.25 0.10 -0.04 2.03 2.31 2nxbB1 PRO 24 HD2 -0.02 -0.03 0.10 -0.04 3.68 3.69 2nxbB1 PRO 24 HD3 -0.01 0.21 0.12 -0.04 3.65 3.93 2nxbB1 GLU 25 H -0.05 0.05 0.18 -0.55 8.60 8.23 2nxbB1 GLU 25 HA -0.09 0.09 0.52 -0.75 4.29 4.06 2nxbB1 GLU 25 HB2 -0.03 0.04 0.17 -0.04 2.09 2.23 2nxbB1 GLU 25 HB3 -0.01 0.03 0.16 -0.04 1.99 2.13 2nxbB1 GLU 25 HG2 0.01 -0.05 0.08 -0.04 2.34 2.34 2nxbB1 GLU 25 HG3 -0.10 -0.02 -0.28 -0.04 2.34 1.90 2nxbB1 VAL 26 H -0.14 0.10 0.19 -0.55 8.24 7.84 2nxbB1 VAL 26 HA -0.61 0.20 0.84 -0.75 4.13 3.81 2nxbB1 VAL 26 HB -0.18 -0.02 -0.03 -0.04 2.12 1.85 2nxbB1 VAL 26 HG13 -0.15 0.04 -0.12 -0.04 0.97 0.69 2nxbB1 VAL 26 HG23 -0.08 -0.00 -0.07 -0.04 0.95 0.75 2nxbB1 SER 27 H -0.07 0.18 0.11 -0.55 8.46 8.13 2nxbB1 SER 27 HA 0.16 0.22 0.69 -0.75 4.49 4.80 2nxbB1 SER 27 HB2 0.01 0.00 -0.02 -0.04 3.95 3.91 2nxbB1 SER 27 HB3 0.04 0.02 -0.03 -0.04 3.93 3.92 2nxbB1 ASN 28 H 0.14 0.33 -0.00 -0.55 8.53 8.45 2nxbB1 ASN 28 HA 0.07 0.11 0.52 -0.75 4.76 4.71 2nxbB1 ASN 28 HB2 0.21 0.11 -0.13 -0.04 2.88 3.03 2nxbB1 ASN 28 HB3 0.08 0.06 0.06 -0.04 2.79 2.95 2nxbB1 ASN 28 HD21 0.03 -0.00 -0.02 -0.04 7.03 7.00 2nxbB1 ASN 28 HD22 0.09 0.04 -0.02 -0.04 7.74 7.81 2nxbB1 PRO 29 HA 0.02 0.15 0.33 -0.51 4.44 4.43 2nxbB1 PRO 29 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 2nxbB1 PRO 29 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 2nxbB1 PRO 29 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 2nxbB1 PRO 29 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 2nxbB1 PRO 29 HD2 0.03 0.10 0.18 -0.04 3.68 3.94 2nxbB1 PRO 29 HD3 0.03 0.14 0.08 -0.04 3.65 3.86 2nxbB1 SER 30 H 0.00 0.02 -0.33 -0.55 8.46 7.61 2nxbB1 SER 30 HA -0.02 0.13 0.57 -0.75 4.49 4.41 2nxbB1 SER 30 HB2 -0.01 0.00 0.00 -0.04 3.95 3.91 2nxbB1 SER 30 HB3 -0.02 0.01 0.01 -0.04 3.93 3.88 2nxbB1 LYS 31 H -0.03 0.34 -0.26 -0.55 8.42 7.92 2nxbB1 LYS 31 HA -0.10 0.10 0.59 -0.75 4.32 4.15 2nxbB1 LYS 31 HB2 -0.08 -0.13 0.00 -0.04 1.87 1.62 2nxbB1 LYS 31 HB3 -0.14 0.07 0.12 -0.04 1.79 1.80 2nxbB1 LYS 31 HG2 -0.18 0.30 -0.20 -0.04 1.46 1.34 2nxbB1 LYS 31 HG3 -0.14 -0.10 0.01 -0.04 1.46 1.19 2nxbB1 LYS 31 HD2 -0.29 -0.10 -0.05 -0.04 1.69 1.21 2nxbB1 LYS 31 HD3 -1.00 0.11 -0.04 -0.04 1.68 0.71 2nxbB1 LYS 31 HE2 -0.12 -0.08 -0.00 -0.04 2.99 2.75 2nxbB1 LYS 31 HE3 -0.34 -0.08 -0.04 -0.04 2.99 2.49 2nxbB1 PRO 32 HA -0.01 0.05 0.52 -0.51 4.44 4.49 2nxbB1 PRO 32 HB2 -0.75 -0.07 0.02 -0.04 2.28 1.44 2nxbB1 PRO 32 HB3 -0.53 0.01 0.08 -0.04 2.02 1.53 2nxbB1 PRO 32 HG2 -0.45 -0.04 0.10 -0.04 2.03 1.60 2nxbB1 PRO 32 HG3 -0.25 0.05 0.09 -0.04 2.03 1.88 2nxbB1 PRO 32 HD2 -0.21 -0.01 0.24 -0.04 3.68 3.66 2nxbB1 PRO 32 HD3 -0.14 0.37 0.34 -0.04 3.65 4.17 2nxbB1 GLY 33 H 0.24 0.19 0.25 -0.55 8.43 8.57 2nxbB1 GLY 33 HA2 0.36 0.05 0.35 -0.51 4.01 4.26 2nxbB1 GLY 33 HA3 0.13 0.40 0.30 -0.51 4.01 4.33 2nxbB1 ARG 34 H 0.08 0.67 0.22 -0.55 8.46 8.88 2nxbB1 ARG 34 HA -0.01 0.12 0.62 -0.75 4.34 4.31 2nxbB1 ARG 34 HB2 -0.27 -0.12 0.08 -0.04 1.90 1.55 2nxbB1 ARG 34 HB3 -0.29 0.13 -0.22 -0.04 1.80 1.38 2nxbB1 ARG 34 HG2 -0.78 0.02 -0.08 -0.04 1.67 0.80 2nxbB1 ARG 34 HG3 -0.45 -0.14 -0.34 -0.04 1.67 0.71 2nxbB1 ARG 34 HD2 -0.72 -0.07 -0.09 -0.04 3.22 2.30 2nxbB1 ARG 34 HD3 -2.10 0.03 -0.08 -0.04 3.22 1.03 2nxbB1 LYS 35 H -0.09 0.22 0.08 -0.55 8.42 8.07 2nxbB1 LYS 35 HA -0.03 0.08 0.81 -0.75 4.32 4.43 2nxbB1 LYS 35 HB2 0.00 0.11 -0.07 -0.04 1.87 1.88 2nxbB1 LYS 35 HB3 -0.02 -0.01 0.17 -0.04 1.79 1.89 2nxbB1 LYS 35 HG2 -0.00 -0.03 -0.14 -0.04 1.46 1.24 2nxbB1 LYS 35 HG3 0.02 -0.05 -0.06 -0.04 1.46 1.32 2nxbB1 LYS 35 HD2 0.01 0.12 -0.02 -0.04 1.69 1.77 2nxbB1 LYS 35 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2nxbB1 LYS 35 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.89 2nxbB1 LYS 35 HE3 0.02 -0.03 -0.04 -0.04 2.99 2.90 2nxbB1 THR 36 H -0.09 0.08 0.03 -0.55 8.28 7.75 2nxbB1 THR 36 HA -0.10 0.27 0.78 -0.75 4.39 4.59 2nxbB1 THR 36 HB -0.10 -0.05 0.20 -0.04 4.32 4.32 2nxbB1 THR 36 HG23 -0.28 0.06 -0.01 -0.04 1.22 0.96 2nxbB1 ASN 37 H -0.05 0.21 0.18 -0.55 8.53 8.33 2nxbB1 ASN 37 HA 0.00 0.14 0.45 -0.75 4.76 4.60 2nxbB1 GLN 38 H -0.03 0.05 -0.13 -0.55 8.47 7.81 2nxbB1 GLN 38 HA 0.01 0.22 0.42 -0.75 4.36 4.25 2nxbB1 GLN 38 HB2 -0.03 -0.12 0.08 -0.04 2.15 2.03 2nxbB1 GLN 38 HB3 -0.01 0.00 -0.00 -0.04 2.02 1.96 2nxbB1 GLN 38 HG2 -0.09 0.30 -0.04 -0.04 2.40 2.52 2nxbB1 GLN 38 HG3 -0.05 -0.09 -0.08 -0.04 2.39 2.12 2nxbB1 GLN 38 HE21 -0.05 -0.07 0.01 -0.04 6.97 6.82 2nxbB1 GLN 38 HE22 -0.09 0.63 0.06 -0.04 7.69 8.25 2nxbB1 LEU 39 H -0.01 0.01 -0.24 -0.55 8.37 7.59 2nxbB1 LEU 39 HA 0.07 0.05 0.55 -0.75 4.35 4.26 2nxbB1 LEU 39 HB2 0.00 -0.14 0.11 -0.04 1.64 1.57 2nxbB1 LEU 39 HB3 0.08 0.15 -0.00 -0.04 1.64 1.83 2nxbB1 LEU 39 HG -0.01 -0.20 -0.17 -0.04 1.64 1.23 2nxbB1 LEU 39 HD13 -0.00 0.02 -0.40 -0.04 0.93 0.51 2nxbB1 LEU 39 HD23 0.09 0.03 -0.20 -0.04 0.89 0.76 2nxbB1 GLN 40 H 0.03 0.62 -0.16 -0.55 8.47 8.42 2nxbB1 GLN 40 HA 0.04 0.07 0.57 -0.75 4.36 4.28 2nxbB1 GLN 40 HB2 0.02 0.05 0.04 -0.04 2.15 2.22 2nxbB1 GLN 40 HB3 0.05 0.10 0.13 -0.04 2.02 2.26 2nxbB1 GLN 40 HG2 0.03 -0.02 -0.18 -0.04 2.40 2.19 2nxbB1 GLN 40 HG3 0.02 -0.01 0.04 -0.04 2.39 2.40 2nxbB1 GLN 40 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 2nxbB1 GLN 40 HE22 0.04 0.03 -0.01 -0.04 7.69 7.71 2nxbB1 TYR 41 H 0.17 0.55 -0.13 -0.55 8.29 8.32 2nxbB1 TYR 41 HA 0.01 0.02 0.51 -0.75 4.56 4.35 2nxbB1 TYR 41 HB2 -0.01 0.06 0.17 -0.04 3.06 3.24 2nxbB1 TYR 41 HB3 -0.01 0.12 0.22 -0.04 2.98 3.28 2nxbB1 TYR 41 HD2 -0.01 -0.01 -0.09 -0.04 7.15 6.99 2nxbB1 TYR 41 HE2 -0.04 0.04 -0.13 -0.04 6.85 6.68 2nxbB1 MET 42 H 0.17 0.50 -0.12 -0.55 8.47 8.47 2nxbB1 MET 42 HA 0.11 -0.01 0.41 -0.75 4.52 4.28 2nxbB1 MET 42 HB2 0.13 0.13 0.18 -0.04 2.15 2.55 2nxbB1 MET 42 HB3 0.18 -0.04 0.04 -0.04 2.03 2.17 2nxbB1 MET 42 HG2 0.13 0.25 0.11 -0.04 2.63 3.08 2nxbB1 MET 42 HG3 0.08 -0.11 0.07 -0.04 2.56 2.56 2nxbB1 MET 42 HE3 0.25 -0.02 -0.05 -0.04 2.10 2.24 2nxbB1 GLN 43 H 0.07 0.43 -0.32 -0.55 8.47 8.10 2nxbB1 GLN 43 HA 0.08 0.02 0.53 -0.75 4.36 4.24 2nxbB1 GLN 43 HB2 0.07 0.01 0.10 -0.04 2.15 2.28 2nxbB1 GLN 43 HB3 0.03 0.06 0.19 -0.04 2.02 2.26 2nxbB1 GLN 43 HG2 -0.02 0.01 -0.24 -0.04 2.40 2.11 2nxbB1 GLN 43 HG3 0.00 -0.04 -0.00 -0.04 2.39 2.30 2nxbB1 GLN 43 HE21 -0.03 0.04 -0.06 -0.04 6.97 6.87 2nxbB1 GLN 43 HE22 -0.06 -0.02 -0.06 -0.04 7.69 7.51 2nxbB1 ASN 44 H -0.01 0.78 0.13 -0.55 8.53 8.88 2nxbB1 ASN 44 HA -0.03 0.05 0.34 -0.75 4.76 4.36 2nxbB1 ASN 44 HB2 -0.01 -0.02 0.12 -0.04 2.88 2.92 2nxbB1 ASN 44 HB3 -0.04 0.02 0.05 -0.04 2.79 2.78 2nxbB1 ASN 44 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.92 2nxbB1 ASN 44 HD22 -0.02 -0.01 -0.09 -0.04 7.74 7.58 2nxbB1 VAL 45 H -0.20 0.43 -0.16 -0.55 8.24 7.75 2nxbB1 VAL 45 HA -0.15 0.19 0.95 -0.75 4.13 4.37 2nxbB1 VAL 45 HB -1.18 0.11 0.14 -0.04 2.12 1.15 2nxbB1 VAL 45 HG13 -0.33 -0.00 -0.13 -0.04 0.97 0.47 2nxbB1 VAL 45 HG23 -0.25 -0.01 -0.07 -0.04 0.95 0.57 2nxbB1 VAL 46 H -0.20 0.39 0.07 -0.55 8.24 7.95 2nxbB1 VAL 46 HA -0.06 0.06 0.22 -0.75 4.13 3.61 2nxbB1 VAL 46 HB 0.07 0.11 0.25 -0.04 2.12 2.52 2nxbB1 VAL 46 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.80 2nxbB1 VAL 46 HG23 -0.05 0.00 -0.10 -0.04 0.95 0.77 2nxbB1 VAL 47 H 0.13 0.74 0.19 -0.55 8.24 8.74 2nxbB1 VAL 47 HA 0.39 -0.00 0.37 -0.75 4.13 4.14 2nxbB1 VAL 47 HB 0.16 0.14 0.20 -0.04 2.12 2.57 2nxbB1 VAL 47 HG13 0.31 -0.02 -0.07 -0.04 0.97 1.15 2nxbB1 VAL 47 HG23 0.41 0.04 0.01 -0.04 0.95 1.36 2nxbB1 LYS 48 H 0.07 0.36 -0.33 -0.55 8.42 7.96 2nxbB1 LYS 48 HA 0.10 -0.01 0.27 -0.75 4.32 3.92 2nxbB1 LYS 48 HB2 -0.01 0.11 0.08 -0.04 1.87 2.00 2nxbB1 LYS 48 HB3 0.01 0.18 -0.09 -0.04 1.79 1.85 2nxbB1 LYS 48 HG2 0.04 -0.03 -0.06 -0.04 1.46 1.37 2nxbB1 LYS 48 HG3 -0.04 -0.07 0.03 -0.04 1.46 1.34 2nxbB1 LYS 48 HD2 -0.01 0.11 0.03 -0.04 1.69 1.78 2nxbB1 LYS 48 HD3 -0.02 -0.07 0.00 -0.04 1.68 1.55 2nxbB1 LYS 48 HE2 -0.06 -0.06 -0.01 -0.04 2.99 2.83 2nxbB1 LYS 48 HE3 -0.04 0.05 0.07 -0.04 2.99 3.04 2nxbB1 THR 49 H 0.07 0.46 -0.39 -0.55 8.28 7.86 2nxbB1 THR 49 HA 0.11 0.02 0.44 -0.75 4.39 4.20 2nxbB1 THR 49 HB 0.05 0.09 0.12 -0.04 4.32 4.53 2nxbB1 THR 49 HG23 0.07 -0.03 -0.12 -0.04 1.22 1.10 2nxbB1 LEU 50 H 0.17 0.54 -0.10 -0.55 8.37 8.43 2nxbB1 LEU 50 HA 0.13 0.00 0.40 -0.75 4.35 4.13 2nxbB1 LEU 50 HB2 0.27 0.08 0.10 -0.04 1.64 2.04 2nxbB1 LEU 50 HB3 0.16 -0.09 -0.01 -0.04 1.64 1.66 2nxbB1 LEU 50 HG 0.07 0.13 0.03 -0.04 1.64 1.83 2nxbB1 LEU 50 HD13 -0.05 -0.04 -0.07 -0.04 0.93 0.72 2nxbB1 LEU 50 HD23 0.04 -0.04 0.01 -0.04 0.89 0.86 2nxbB1 TRP 51 H 0.45 0.59 -0.27 -0.55 7.97 8.20 2nxbB1 TRP 51 HA 0.40 -0.05 0.37 -0.75 4.62 4.59 2nxbB1 TRP 51 HB2 0.14 0.12 0.06 -0.04 3.23 3.50 2nxbB1 TRP 51 HB3 0.11 0.11 0.04 -0.04 3.23 3.45 2nxbB1 TRP 51 HD1 0.00 0.01 -0.18 -0.04 7.22 7.01 2nxbB1 TRP 51 HE1 -0.47 -0.03 -0.03 -0.04 10.20 9.63 2nxbB1 TRP 51 HE3 0.15 0.03 -0.08 -0.04 7.59 7.66 2nxbB1 TRP 51 HZ2 -0.38 -0.01 -0.00 -0.04 7.44 7.00 2nxbB1 TRP 51 HZ3 0.08 0.05 -0.38 -0.04 7.13 6.84 2nxbB1 TRP 51 HH2 -0.02 0.05 0.04 -0.04 7.19 7.22 2nxbB1 LYS 52 H 0.34 0.41 -0.39 -0.55 8.42 8.23 2nxbB1 LYS 52 HA 0.30 0.03 0.47 -0.75 4.32 4.36 2nxbB1 LYS 52 HB2 0.17 0.09 0.22 -0.04 1.87 2.31 2nxbB1 LYS 52 HB3 0.15 -0.09 0.14 -0.04 1.79 1.95 2nxbB1 LYS 52 HG2 0.24 -0.06 -0.06 -0.04 1.46 1.54 2nxbB1 LYS 52 HG3 0.26 0.17 0.05 -0.04 1.46 1.90 2nxbB1 LYS 52 HD2 0.09 0.04 -0.01 -0.04 1.69 1.77 2nxbB1 LYS 52 HD3 0.09 -0.06 0.02 -0.04 1.68 1.69 2nxbB1 LYS 52 HE2 0.07 -0.04 -0.02 -0.04 2.99 2.96 2nxbB1 LYS 52 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 2nxbB1 HIS 53 H 0.28 0.54 -0.14 -0.55 8.41 8.54 2nxbB1 HIS 53 HA 0.05 0.09 0.79 -0.75 4.63 4.81 2nxbB1 HIS 53 HB2 0.09 0.23 -0.26 -0.04 3.26 3.28 2nxbB1 HIS 53 HB3 0.10 0.07 0.01 -0.04 3.20 3.33 2nxbB1 HIS 53 HD2 0.02 0.09 -0.02 -0.04 6.97 7.02 2nxbB1 HIS 53 HE1 -0.41 0.02 -0.01 -0.04 7.75 7.30 2nxbB1 GLN 54 H -0.36 0.20 0.15 -0.55 8.47 7.91 2nxbB1 GLN 54 HA 0.16 0.11 0.42 -0.75 4.36 4.29 2nxbB1 GLN 54 HB2 0.06 0.02 0.12 -0.04 2.15 2.31 2nxbB1 GLN 54 HB3 -0.10 0.03 0.14 -0.04 2.02 2.05 2nxbB1 GLN 54 HG2 -0.66 -0.02 0.09 -0.04 2.40 1.77 2nxbB1 GLN 54 HG3 -0.72 0.02 -0.15 -0.04 2.39 1.50 2nxbB1 GLN 54 HE21 -0.18 0.01 0.01 -0.04 6.97 6.77 2nxbB1 GLN 54 HE22 -0.36 0.01 0.03 -0.04 7.69 7.33 2nxbB1 PHE 55 H 0.79 0.09 -0.33 -0.55 8.34 8.34 2nxbB1 PHE 55 HA 0.09 0.17 0.76 -0.75 4.62 4.89 2nxbB1 PHE 55 HB2 0.16 0.03 0.03 -0.04 3.15 3.33 2nxbB1 PHE 55 HB3 0.05 -0.01 0.15 -0.04 3.06 3.21 2nxbB1 PHE 55 HD2 0.16 0.08 -0.11 -0.04 7.28 7.38 2nxbB1 PHE 55 HE2 0.11 0.02 -0.04 -0.04 7.38 7.42 2nxbB1 PHE 55 HZ 0.08 0.01 -0.03 -0.04 7.32 7.33 2nxbB1 ALA 56 H 0.22 0.50 -0.23 -0.55 8.40 8.34 2nxbB1 ALA 56 HA 0.04 0.06 0.39 -0.75 4.34 4.08 2nxbB1 ALA 56 HB3 -0.02 0.08 0.14 -0.04 1.41 1.57 2nxbB1 TRP 57 H -0.12 0.16 -0.23 -0.55 7.97 7.23 2nxbB1 TRP 57 HA -1.63 0.02 0.15 -0.75 4.62 2.41 2nxbB1 TRP 57 HB2 -0.21 -0.02 0.04 -0.04 3.23 3.01 2nxbB1 TRP 57 HB3 -0.22 0.04 0.09 -0.04 3.23 3.10 2nxbB1 TRP 57 HD1 -0.00 0.17 0.06 -0.04 7.22 7.40 2nxbB1 TRP 57 HE1 0.06 0.02 0.08 -0.04 10.20 10.32 2nxbB1 TRP 57 HE3 -0.16 -0.03 -0.28 -0.04 7.59 7.08 2nxbB1 TRP 57 HZ2 -0.05 -0.02 0.00 -0.04 7.44 7.33 2nxbB1 TRP 57 HZ3 -0.12 -0.02 -0.04 -0.04 7.13 6.91 2nxbB1 TRP 57 HH2 -0.09 -0.02 -0.01 -0.04 7.19 7.03 2nxbB1 PRO 58 HA -0.51 0.07 0.49 -0.51 4.44 3.98 2nxbB1 PRO 58 HB2 -1.71 0.06 -0.06 -0.04 2.28 0.53 2nxbB1 PRO 58 HB3 -0.96 -0.03 0.11 -0.04 2.02 1.10 2nxbB1 PRO 58 HG2 -1.18 0.04 0.02 -0.04 2.03 0.87 2nxbB1 PRO 58 HG3 -2.53 -0.01 0.02 -0.04 2.03 -0.52 2nxbB1 PRO 58 HD2 -0.83 0.33 -0.31 -0.04 3.68 2.83 2nxbB1 PRO 58 HD3 -2.46 -0.00 -0.10 -0.04 3.65 1.04 2nxbB1 PHE 59 H -0.47 0.63 -0.33 -0.55 8.34 7.63 2nxbB1 PHE 59 HA -0.20 0.21 0.84 -0.75 4.62 4.72 2nxbB1 PHE 59 HB2 -0.24 0.17 0.09 -0.04 3.15 3.12 2nxbB1 PHE 59 HB3 -0.18 -0.18 0.18 -0.04 3.06 2.84 2nxbB1 PHE 59 HD2 -0.25 0.08 0.02 -0.04 7.28 7.09 2nxbB1 PHE 59 HE2 -0.18 0.05 -0.05 -0.04 7.38 7.15 2nxbB1 PHE 59 HZ -0.13 0.05 0.03 -0.04 7.32 7.23 2nxbB1 TYR 60 H -0.28 0.42 -0.10 -0.55 8.29 7.78 2nxbB1 TYR 60 HA -0.45 0.01 0.45 -0.75 4.56 3.81 2nxbB1 TYR 60 HB2 -0.11 0.10 0.04 -0.04 3.06 3.05 2nxbB1 TYR 60 HB3 -0.13 -0.04 0.03 -0.04 2.98 2.80 2nxbB1 TYR 60 HD2 -0.80 -0.03 -0.05 -0.04 7.15 6.23 2nxbB1 TYR 60 HE2 -0.63 0.01 0.02 -0.04 6.85 6.22 2nxbB1 GLN 61 H -0.00 0.32 -0.31 -0.55 8.47 7.93 2nxbB1 GLN 61 HA 0.07 0.07 0.65 -0.75 4.36 4.40 2nxbB1 GLN 61 HB2 0.04 0.04 0.06 -0.04 2.15 2.25 2nxbB1 GLN 61 HB3 0.09 0.01 -0.17 -0.04 2.02 1.91 2nxbB1 GLN 61 HG2 -0.01 0.20 -0.26 -0.04 2.40 2.29 2nxbB1 GLN 61 HG3 0.04 -0.03 -0.08 -0.04 2.39 2.27 2nxbB1 GLN 61 HE21 -0.02 0.40 0.11 -0.04 6.97 7.41 2nxbB1 GLN 61 HE22 -0.09 0.10 -0.09 -0.04 7.69 7.58 2nxbB1 PRO 62 HA -0.01 0.00 0.40 -0.51 4.44 4.31 2nxbB1 PRO 62 HB2 0.01 0.05 -0.04 -0.04 2.28 2.26 2nxbB1 PRO 62 HB3 0.03 0.06 0.05 -0.04 2.02 2.11 2nxbB1 PRO 62 HG2 0.01 0.08 0.03 -0.04 2.03 2.10 2nxbB1 PRO 62 HG3 0.01 0.01 0.00 -0.04 2.03 2.01 2nxbB1 PRO 62 HD2 0.02 0.12 0.13 -0.04 3.68 3.90 2nxbB1 PRO 62 HD3 0.03 0.07 0.13 -0.04 3.65 3.84 2nxbB1 VAL 63 H -0.07 0.08 0.15 -0.55 8.24 7.84 2nxbB1 VAL 63 HA -0.24 0.09 0.53 -0.75 4.13 3.76 2nxbB1 VAL 63 HB -0.42 -0.02 0.11 -0.04 2.12 1.76 2nxbB1 VAL 63 HG13 -1.04 -0.03 -0.20 -0.04 0.97 -0.34 2nxbB1 VAL 63 HG23 -0.31 0.03 0.09 -0.04 0.95 0.71 2nxbB1 ASP 64 H -0.17 0.19 0.14 -0.55 8.40 8.01 2nxbB1 ASP 64 HA -0.02 0.14 0.75 -0.75 4.63 4.74 2nxbB1 ASP 64 HB2 -0.04 0.19 0.08 -0.04 2.71 2.90 2nxbB1 ASP 64 HB3 -0.06 -0.01 0.23 -0.04 2.70 2.82 2nxbB1 ALA 65 H 0.02 0.32 0.02 -0.55 8.40 8.21 2nxbB1 ALA 65 HA -0.19 0.09 0.28 -0.75 4.34 3.76 2nxbB1 ALA 65 HB3 -0.05 0.08 0.06 -0.04 1.41 1.46 2nxbB1 ILE 66 H 0.01 0.10 -0.15 -0.55 8.25 7.66 2nxbB1 ILE 66 HA 0.01 0.12 0.53 -0.75 4.18 4.08 2nxbB1 ILE 66 HB 0.01 -0.02 0.07 -0.04 1.89 1.90 2nxbB1 ILE 66 HG12 0.04 -0.06 0.01 -0.04 1.49 1.43 2nxbB1 ILE 66 HG13 0.02 0.06 0.00 -0.04 1.21 1.25 2nxbB1 ILE 66 HG23 0.01 0.03 -0.11 -0.04 0.93 0.82 2nxbB1 ILE 66 HD13 0.03 0.02 -0.08 -0.04 0.88 0.81 2nxbB1 LYS 67 H -0.02 0.04 -0.15 -0.55 8.42 7.74 2nxbB1 LYS 67 HA -0.01 0.08 0.41 -0.75 4.32 4.05 2nxbB1 LYS 67 HB2 -0.01 -0.04 0.11 -0.04 1.87 1.88 2nxbB1 LYS 67 HB3 -0.03 0.07 0.11 -0.04 1.79 1.91 2nxbB1 LYS 67 HG2 -0.00 0.03 -0.12 -0.04 1.46 1.33 2nxbB1 LYS 67 HG3 -0.00 -0.00 0.05 -0.04 1.46 1.46 2nxbB1 LYS 67 HD2 0.00 -0.01 0.02 -0.04 1.69 1.65 2nxbB1 LYS 67 HD3 0.01 0.01 0.01 -0.04 1.68 1.66 2nxbB1 LYS 67 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2nxbB1 LYS 67 HE3 0.01 0.00 -0.02 -0.04 2.99 2.95 2nxbB1 LEU 68 H -0.05 0.35 -0.23 -0.55 8.37 7.89 2nxbB1 LEU 68 HA -0.02 0.11 0.49 -0.75 4.35 4.18 2nxbB1 LEU 68 HB2 -0.11 -0.02 -0.01 -0.04 1.64 1.46 2nxbB1 LEU 68 HB3 -0.06 -0.02 0.08 -0.04 1.64 1.61 2nxbB1 LEU 68 HG -0.09 0.04 0.05 -0.04 1.64 1.60 2nxbB1 LEU 68 HD13 -0.22 -0.02 -0.03 -0.04 0.93 0.62 2nxbB1 LEU 68 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.79 2nxbB1 ASN 69 H -0.01 0.27 -0.67 -0.55 8.53 7.57 2nxbB1 ASN 69 HA 0.01 -0.00 0.34 -0.75 4.76 4.35 2nxbB1 ASN 69 HB2 0.01 0.04 -0.09 -0.04 2.88 2.79 2nxbB1 ASN 69 HB3 0.01 0.10 0.15 -0.04 2.79 3.02 2nxbB1 ASN 69 HD21 0.01 -0.05 0.05 -0.04 7.03 7.01 2nxbB1 ASN 69 HD22 0.01 0.01 0.06 -0.04 7.74 7.78 2nxbB1 LEU 70 H -0.00 0.66 0.01 -0.55 8.37 8.49 2nxbB1 LEU 70 HA 0.09 0.24 0.89 -0.75 4.35 4.81 2nxbB1 LEU 70 HB2 -0.07 -0.12 0.20 -0.04 1.64 1.62 2nxbB1 LEU 70 HB3 0.09 -0.06 0.09 -0.04 1.64 1.72 2nxbB1 LEU 70 HG -0.04 0.01 -0.44 -0.04 1.64 1.14 2nxbB1 LEU 70 HD13 -0.26 -0.02 -0.05 -0.04 0.93 0.56 2nxbB1 LEU 70 HD23 0.17 0.06 -0.11 -0.04 0.89 0.97 2nxbB1 PRO 71 HA 0.05 0.07 0.36 -0.51 4.44 4.41 2nxbB1 PRO 71 HB2 0.05 0.04 -0.03 -0.04 2.28 2.29 2nxbB1 PRO 71 HB3 0.04 0.04 0.07 -0.04 2.02 2.13 2nxbB1 PRO 71 HG2 0.03 0.06 0.04 -0.04 2.03 2.13 2nxbB1 PRO 71 HG3 0.03 0.04 -0.00 -0.04 2.03 2.06 2nxbB1 PRO 71 HD2 0.06 0.10 0.16 -0.04 3.68 3.96 2nxbB1 PRO 71 HD3 0.04 0.31 -0.31 -0.04 3.65 3.65 2nxbB1 ASP 72 H 0.10 0.12 -0.34 -0.55 8.40 7.74 2nxbB1 ASP 72 HA 0.06 0.19 0.65 -0.75 4.63 4.77 2nxbB1 ASP 72 HB2 0.08 0.02 0.09 -0.04 2.71 2.86 2nxbB1 ASP 72 HB3 0.07 0.02 0.01 -0.04 2.70 2.76 2nxbB1 TYR 73 H 0.07 0.46 -0.25 -0.55 8.29 8.02 2nxbB1 TYR 73 HA -0.35 0.07 0.21 -0.75 4.56 3.74 2nxbB1 TYR 73 HB2 -0.49 0.00 0.11 -0.04 3.06 2.64 2nxbB1 TYR 73 HB3 -0.51 -0.01 0.12 -0.04 2.98 2.54 2nxbB1 TYR 73 HD2 -1.57 0.01 -0.09 -0.04 7.15 5.46 2nxbB1 TYR 73 HE2 -0.31 0.04 -0.03 -0.04 6.85 6.50 2nxbB1 HIS 74 H -0.00 0.13 -0.15 -0.55 8.41 7.85 2nxbB1 HIS 74 HA -0.15 0.29 0.55 -0.75 4.63 4.56 2nxbB1 HIS 74 HB2 0.02 -0.01 0.01 -0.04 3.26 3.24 2nxbB1 HIS 74 HB3 0.00 0.08 0.11 -0.04 3.20 3.35 2nxbB1 HIS 74 HD2 0.06 -0.02 0.01 -0.04 6.97 6.97 2nxbB1 HIS 74 HE1 0.11 0.03 0.01 -0.04 7.75 7.85 2nxbB1 LYS 75 H 0.01 0.11 -0.51 -0.55 8.42 7.48 2nxbB1 LYS 75 HA 0.02 0.13 0.71 -0.75 4.32 4.42 2nxbB1 LYS 75 HB2 0.02 0.07 0.09 -0.04 1.87 2.01 2nxbB1 LYS 75 HB3 0.02 -0.02 0.02 -0.04 1.79 1.77 2nxbB1 LYS 75 HG2 0.03 0.01 -0.00 -0.04 1.46 1.45 2nxbB1 LYS 75 HG3 0.05 -0.03 0.01 -0.04 1.46 1.45 2nxbB1 LYS 75 HD2 0.04 -0.05 -0.00 -0.04 1.69 1.63 2nxbB1 LYS 75 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.64 2nxbB1 LYS 75 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 2nxbB1 LYS 75 HE3 0.04 0.24 0.00 -0.04 2.99 3.23 2nxbB1 ILE 76 H -0.07 0.37 -0.06 -0.55 8.25 7.93 2nxbB1 ILE 76 HA -0.02 0.07 0.54 -0.75 4.18 4.02 2nxbB1 ILE 76 HB 0.01 0.03 0.13 -0.04 1.89 2.02 2nxbB1 ILE 76 HG12 0.02 -0.01 -0.04 -0.04 1.49 1.42 2nxbB1 ILE 76 HG13 0.05 0.03 0.00 -0.04 1.21 1.25 2nxbB1 ILE 76 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 2nxbB1 ILE 76 HD13 0.10 -0.02 -0.04 -0.04 0.88 0.89 2nxbB1 ILE 77 H -0.35 0.65 0.16 -0.55 8.25 8.16 2nxbB1 ILE 77 HA -0.14 0.03 0.65 -0.75 4.18 3.96 2nxbB1 ILE 77 HB -0.95 0.05 0.13 -0.04 1.89 1.08 2nxbB1 ILE 77 HG12 -0.61 0.01 0.05 -0.04 1.49 0.90 2nxbB1 ILE 77 HG13 -0.62 -0.04 0.01 -0.04 1.21 0.52 2nxbB1 ILE 77 HG23 -0.10 -0.02 -0.23 -0.04 0.93 0.54 2nxbB1 ILE 77 HD13 -0.06 0.02 -0.05 -0.04 0.88 0.76 2nxbB1 LYS 78 H -0.05 0.13 0.13 -0.55 8.42 8.07 2nxbB1 LYS 78 HA -0.01 0.25 0.71 -0.75 4.32 4.51 2nxbB1 LYS 78 HB2 -0.01 -0.05 0.02 -0.04 1.87 1.79 2nxbB1 LYS 78 HB3 -0.01 -0.01 0.07 -0.04 1.79 1.80 2nxbB1 LYS 78 HG2 -0.01 0.11 -0.29 -0.04 1.46 1.22 2nxbB1 LYS 78 HG3 -0.03 0.12 -0.29 -0.04 1.46 1.21 2nxbB1 LYS 78 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.59 2nxbB1 LYS 78 HD3 -0.00 -0.07 -0.02 -0.04 1.68 1.55 2nxbB1 LYS 78 HE2 -0.00 -0.11 0.01 -0.04 2.99 2.84 2nxbB1 LYS 78 HE3 -0.00 0.04 -0.01 -0.04 2.99 2.98 2nxbB1 ASN 79 H -0.02 0.02 -0.08 -0.55 8.53 7.91 2nxbB1 ASN 79 HA 0.00 0.25 0.88 -0.75 4.76 5.14 2nxbB1 ASN 79 HB2 -0.00 -0.06 0.14 -0.04 2.88 2.92 2nxbB1 ASN 79 HB3 0.00 0.01 0.09 -0.04 2.79 2.86 2nxbB1 ASN 79 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.97 2nxbB1 ASN 79 HD22 0.01 -0.03 -0.00 -0.04 7.74 7.68 2nxbB1 PRO 80 HA 0.04 0.02 0.40 -0.51 4.44 4.39 2nxbB1 PRO 80 HB2 0.08 -0.04 -0.02 -0.04 2.28 2.25 2nxbB1 PRO 80 HB3 0.16 0.02 0.03 -0.04 2.02 2.19 2nxbB1 PRO 80 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 2nxbB1 PRO 80 HG3 0.06 0.08 0.02 -0.04 2.03 2.15 2nxbB1 PRO 80 HD2 0.02 0.21 -0.00 -0.04 3.68 3.86 2nxbB1 PRO 80 HD3 0.04 0.17 -0.35 -0.04 3.65 3.47 2nxbB1 MET 81 H 0.01 0.25 0.21 -0.55 8.47 8.40 2nxbB1 MET 81 HA -0.04 0.08 0.50 -0.75 4.52 4.31 2nxbB1 MET 81 HB2 -0.04 0.16 -0.20 -0.04 2.15 2.03 2nxbB1 MET 81 HB3 -0.09 -0.05 -0.07 -0.04 2.03 1.77 2nxbB1 MET 81 HG2 -0.11 0.03 0.06 -0.04 2.63 2.56 2nxbB1 MET 81 HG3 -0.18 -0.04 -0.16 -0.04 2.56 2.14 2nxbB1 MET 81 HE3 -0.02 0.06 0.04 -0.04 2.10 2.14 2nxbB1 ASP 82 H -0.06 0.24 0.17 -0.55 8.40 8.20 2nxbB1 ASP 82 HA -0.04 0.21 0.73 -0.75 4.63 4.78 2nxbB1 ASP 82 HB2 0.01 0.20 -0.19 -0.04 2.71 2.69 2nxbB1 ASP 82 HB3 -0.01 0.05 -0.35 -0.04 2.70 2.35 2nxbB1 MET 83 H 0.02 0.65 0.25 -0.55 8.47 8.84 2nxbB1 MET 83 HA -0.11 0.01 0.42 -0.75 4.52 4.09 2nxbB1 MET 83 HB2 0.09 0.22 -0.00 -0.04 2.15 2.41 2nxbB1 MET 83 HB3 0.38 -0.03 -0.01 -0.04 2.03 2.33 2nxbB1 MET 83 HG2 -0.11 -0.06 -0.01 -0.04 2.63 2.40 2nxbB1 MET 83 HG3 -0.01 0.04 0.02 -0.04 2.56 2.57 2nxbB1 MET 83 HE3 0.08 0.04 -0.21 -0.04 2.10 1.96 2nxbB1 GLY 84 H 0.15 0.22 -0.27 -0.55 8.43 7.98 2nxbB1 GLY 84 HA2 0.48 0.06 0.58 -0.51 4.01 4.62 2nxbB1 GLY 84 HA3 0.23 0.27 0.32 -0.51 4.01 4.32 2nxbB1 THR 85 H 0.04 0.10 -0.29 -0.55 8.28 7.58 2nxbB1 THR 85 HA -0.03 0.09 0.45 -0.75 4.39 4.14 2nxbB1 THR 85 HB -0.04 0.03 0.12 -0.04 4.32 4.38 2nxbB1 THR 85 HG23 -0.09 0.03 -0.15 -0.04 1.22 0.96 2nxbB1 ILE 86 H -0.03 0.37 -0.14 -0.55 8.25 7.90 2nxbB1 ILE 86 HA 0.03 0.02 0.41 -0.75 4.18 3.89 2nxbB1 ILE 86 HB -0.12 0.09 0.15 -0.04 1.89 1.97 2nxbB1 ILE 86 HG12 -0.13 -0.04 -0.01 -0.04 1.49 1.27 2nxbB1 ILE 86 HG13 -0.19 0.12 0.02 -0.04 1.21 1.12 2nxbB1 ILE 86 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.77 2nxbB1 ILE 86 HD13 -1.00 -0.00 -0.26 -0.04 0.88 -0.42 2nxbB1 LYS 87 H 0.10 0.63 -0.15 -0.55 8.42 8.45 2nxbB1 LYS 87 HA 0.03 -0.03 0.42 -0.75 4.32 3.98 2nxbB1 LYS 87 HB2 0.00 0.04 0.13 -0.04 1.87 2.00 2nxbB1 LYS 87 HB3 -0.01 0.13 0.18 -0.04 1.79 2.05 2nxbB1 LYS 87 HG2 -0.18 -0.01 -0.15 -0.04 1.46 1.08 2nxbB1 LYS 87 HG3 -0.20 -0.05 0.03 -0.04 1.46 1.20 2nxbB1 LYS 87 HD2 -1.15 0.01 -0.02 -0.04 1.69 0.48 2nxbB1 LYS 87 HD3 -0.66 0.02 -0.00 -0.04 1.68 1.00 2nxbB1 LYS 87 HE2 -0.40 -0.02 -0.03 -0.04 2.99 2.49 2nxbB1 LYS 87 HE3 -0.85 0.01 -0.03 -0.04 2.99 2.07 2nxbB1 LYS 88 H -0.01 0.52 -0.20 -0.55 8.42 8.17 2nxbB1 LYS 88 HA -0.05 0.00 0.42 -0.75 4.32 3.93 2nxbB1 LYS 88 HB2 -0.07 0.10 0.16 -0.04 1.87 2.02 2nxbB1 LYS 88 HB3 -0.07 -0.03 0.02 -0.04 1.79 1.67 2nxbB1 LYS 88 HG2 -0.03 -0.05 0.02 -0.04 1.46 1.35 2nxbB1 LYS 88 HG3 -0.01 0.17 0.09 -0.04 1.46 1.66 2nxbB1 LYS 88 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.56 2nxbB1 LYS 88 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 2nxbB1 LYS 88 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2nxbB1 LYS 88 HE3 0.03 0.02 -0.04 -0.04 2.99 2.95 2nxbB1 ARG 89 H -0.12 0.60 -0.09 -0.55 8.46 8.29 2nxbB1 ARG 89 HA -0.23 0.14 0.50 -0.75 4.34 3.99 2nxbB1 ARG 89 HB2 -0.29 0.10 0.19 -0.04 1.90 1.86 2nxbB1 ARG 89 HB3 -0.97 -0.16 0.00 -0.04 1.80 0.63 2nxbB1 ARG 89 HG2 -0.85 0.00 0.06 -0.04 1.67 0.83 2nxbB1 ARG 89 HG3 -0.34 0.14 0.07 -0.04 1.67 1.50 2nxbB1 ARG 89 HD2 -0.12 -0.07 -0.11 -0.04 3.22 2.89 2nxbB1 ARG 89 HD3 -0.29 -0.11 -0.07 -0.04 3.22 2.71 2nxbB1 LEU 90 H 0.01 0.59 -0.14 -0.55 8.37 8.29 2nxbB1 LEU 90 HA 0.12 -0.06 0.47 -0.75 4.35 4.13 2nxbB1 LEU 90 HB2 0.07 0.17 0.18 -0.04 1.64 2.01 2nxbB1 LEU 90 HB3 0.09 -0.05 0.02 -0.04 1.64 1.66 2nxbB1 LEU 90 HG 0.38 0.05 0.04 -0.04 1.64 2.07 2nxbB1 LEU 90 HD13 0.19 -0.03 -0.13 -0.04 0.93 0.92 2nxbB1 LEU 90 HD23 0.27 -0.01 0.01 -0.04 0.89 1.12 2nxbB1 GLU 91 H -0.02 0.66 -0.01 -0.55 8.60 8.69 2nxbB1 GLU 91 HA -0.01 -0.01 0.49 -0.75 4.29 4.00 2nxbB1 GLU 91 HB2 -0.04 0.09 0.16 -0.04 2.09 2.25 2nxbB1 GLU 91 HB3 -0.03 -0.06 0.02 -0.04 1.99 1.88 2nxbB1 GLU 91 HG2 -0.06 -0.06 0.04 -0.04 2.34 2.22 2nxbB1 GLU 91 HG3 -0.05 0.10 0.08 -0.04 2.34 2.42 2nxbB1 ASN 92 H -0.02 0.42 -0.35 -0.55 8.53 8.03 2nxbB1 ASN 92 HA 0.01 0.08 0.66 -0.75 4.76 4.75 2nxbB1 ASN 92 HB2 -0.01 0.10 0.17 -0.04 2.88 3.11 2nxbB1 ASN 92 HB3 0.04 -0.08 0.13 -0.04 2.79 2.83 2nxbB1 ASN 92 HD21 -0.04 -0.15 -0.09 -0.04 7.03 6.71 2nxbB1 ASN 92 HD22 -0.06 0.42 -0.07 -0.04 7.74 8.00 2nxbB1 ASN 93 H 0.03 0.37 -0.39 -0.55 8.53 7.99 2nxbB1 ASN 93 HA 0.06 0.02 0.31 -0.75 4.76 4.39 2nxbB1 ASN 93 HB2 0.04 0.15 -0.14 -0.04 2.88 2.89 2nxbB1 ASN 93 HB3 0.05 -0.11 -0.00 -0.04 2.79 2.69 2nxbB1 ASN 93 HD21 0.01 -0.06 -0.08 -0.04 7.03 6.86 2nxbB1 ASN 93 HD22 0.02 0.01 -0.09 -0.04 7.74 7.64 2nxbB1 TYR 94 H 0.06 0.55 0.00 -0.55 8.29 8.35 2nxbB1 TYR 94 HA -0.02 0.13 0.40 -0.75 4.56 4.32 2nxbB1 TYR 94 HB2 -0.14 0.20 0.03 -0.04 3.06 3.10 2nxbB1 TYR 94 HB3 -0.40 -0.10 0.10 -0.04 2.98 2.54 2nxbB1 TYR 94 HD2 -0.31 -0.07 -0.30 -0.04 7.15 6.43 2nxbB1 TYR 94 HE2 0.00 -0.06 -0.26 -0.04 6.85 6.50 2nxbB1 TYR 95 H 0.08 0.06 -0.08 -0.55 8.29 7.80 2nxbB1 TYR 95 HA 0.03 0.12 0.57 -0.75 4.56 4.53 2nxbB1 TYR 95 HB2 0.09 0.02 -0.08 -0.04 3.06 3.05 2nxbB1 TYR 95 HB3 0.11 -0.11 -0.01 -0.04 2.98 2.93 2nxbB1 TYR 95 HD2 0.15 0.02 -0.09 -0.04 7.15 7.20 2nxbB1 TYR 95 HE2 0.13 0.07 -0.10 -0.04 6.85 6.91 2nxbB1 TRP 96 H 0.34 0.07 0.20 -0.55 7.97 8.03 2nxbB1 TRP 96 HA 0.04 0.18 0.77 -0.75 4.62 4.85 2nxbB1 TRP 96 HB2 -0.01 0.29 0.02 -0.04 3.23 3.49 2nxbB1 TRP 96 HB3 0.01 -0.09 0.06 -0.04 3.23 3.17 2nxbB1 TRP 96 HD1 0.01 -0.06 -0.13 -0.04 7.22 6.99 2nxbB1 TRP 96 HE1 0.00 -0.02 -0.03 -0.04 10.20 10.11 2nxbB1 TRP 96 HE3 -0.01 0.12 -0.60 -0.04 7.59 7.06 2nxbB1 TRP 96 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.36 2nxbB1 TRP 96 HZ3 -0.00 0.15 -0.16 -0.04 7.13 7.08 2nxbB1 TRP 96 HH2 0.00 0.01 -0.03 -0.04 7.19 7.12 2nxbB1 SER 97 H 0.20 0.12 0.15 -0.55 8.46 8.38 2nxbB1 SER 97 HA -0.02 0.20 0.89 -0.75 4.49 4.81 2nxbB1 SER 97 HB2 0.17 0.17 -0.08 -0.04 3.95 4.16 2nxbB1 SER 97 HB3 0.11 -0.00 0.09 -0.04 3.93 4.08 2nxbB1 ALA 98 H -0.02 0.22 0.11 -0.55 8.40 8.16 2nxbB1 ALA 98 HA -0.07 0.10 0.46 -0.75 4.34 4.09 2nxbB1 ALA 98 HB3 0.01 0.03 -0.02 -0.04 1.41 1.38 2nxbB1 SER 99 H 0.01 0.08 -0.27 -0.55 8.46 7.72 2nxbB1 SER 99 HA 0.03 0.12 0.45 -0.75 4.49 4.34 2nxbB1 SER 99 HB2 0.04 -0.00 -0.02 -0.04 3.95 3.93 2nxbB1 SER 99 HB3 0.04 0.08 0.02 -0.04 3.93 4.03 2nxbB1 GLU 100 H -0.04 0.30 -0.31 -0.55 8.60 8.00 2nxbB1 GLU 100 HA 0.03 0.11 0.51 -0.75 4.29 4.18 2nxbB1 GLU 100 HB2 -0.15 0.08 0.14 -0.04 2.09 2.12 2nxbB1 GLU 100 HB3 0.19 0.07 0.01 -0.04 1.99 2.22 2nxbB1 GLU 100 HG2 0.13 0.08 0.04 -0.04 2.34 2.55 2nxbB1 GLU 100 HG3 0.09 -0.11 0.06 -0.04 2.34 2.35 2nxbB1 CYS 101 H -0.42 0.19 -0.15 -0.55 8.50 7.58 2nxbB1 CYS 101 HA -0.36 0.09 0.48 -0.75 4.58 4.04 2nxbB1 CYS 101 HB2 -0.63 -0.01 0.09 -0.04 2.97 2.38 2nxbB1 CYS 101 HB3 -0.08 0.10 0.16 -0.04 2.97 3.10 2nxbB1 MET 102 H 0.06 0.47 -0.13 -0.55 8.47 8.32 2nxbB1 MET 102 HA 0.49 0.03 0.44 -0.75 4.52 4.73 2nxbB1 MET 102 HB2 0.13 0.07 0.15 -0.04 2.15 2.46 2nxbB1 MET 102 HB3 0.27 0.00 0.01 -0.04 2.03 2.27 2nxbB1 MET 102 HG2 0.21 0.01 0.01 -0.04 2.63 2.82 2nxbB1 MET 102 HG3 0.14 0.06 0.04 -0.04 2.56 2.75 2nxbB1 MET 102 HE3 0.06 0.01 -0.03 -0.04 2.10 2.10 2nxbB1 GLN 103 H 0.07 0.47 -0.24 -0.55 8.47 8.22 2nxbB1 GLN 103 HA 0.08 0.00 0.38 -0.75 4.36 4.07 2nxbB1 GLN 103 HB2 0.06 0.01 0.13 -0.04 2.15 2.31 2nxbB1 GLN 103 HB3 0.06 0.16 0.20 -0.04 2.02 2.40 2nxbB1 GLN 103 HG2 0.05 0.00 -0.28 -0.04 2.40 2.14 2nxbB1 GLN 103 HG3 0.05 -0.03 0.01 -0.04 2.39 2.38 2nxbB1 GLN 103 HE21 0.06 0.00 -0.02 -0.04 6.97 6.97 2nxbB1 GLN 103 HE22 0.05 -0.00 -0.03 -0.04 7.69 7.67 2nxbB1 ASP 104 H 0.04 0.47 -0.23 -0.55 8.40 8.13 2nxbB1 ASP 104 HA -0.03 0.04 0.40 -0.75 4.63 4.29 2nxbB1 ASP 104 HB2 -0.02 0.10 0.16 -0.04 2.71 2.90 2nxbB1 ASP 104 HB3 -0.10 -0.06 -0.01 -0.04 2.70 2.48 2nxbB1 PHE 105 H 0.02 0.53 -0.10 -0.55 8.34 8.24 2nxbB1 PHE 105 HA -0.47 -0.00 0.47 -0.75 4.62 3.86 2nxbB1 PHE 105 HB2 -0.37 0.10 0.16 -0.04 3.15 3.00 2nxbB1 PHE 105 HB3 -1.03 -0.03 -0.04 -0.04 3.06 1.92 2nxbB1 PHE 105 HD2 -0.34 0.03 -0.05 -0.04 7.28 6.89 2nxbB1 PHE 105 HE2 0.02 -0.01 -0.06 -0.04 7.38 7.30 2nxbB1 PHE 105 HZ 0.12 0.00 -0.06 -0.04 7.32 7.35 2nxbB1 ASN 106 H 0.05 0.65 -0.16 -0.55 8.53 8.53 2nxbB1 ASN 106 HA 0.15 -0.03 0.40 -0.75 4.76 4.53 2nxbB1 ASN 106 HB2 0.10 0.12 0.15 -0.04 2.88 3.21 2nxbB1 ASN 106 HB3 0.10 -0.04 0.03 -0.04 2.79 2.84 2nxbB1 ASN 106 HD21 0.33 -0.05 -0.05 -0.04 7.03 7.23 2nxbB1 ASN 106 HD22 0.19 0.00 -0.13 -0.04 7.74 7.77 2nxbB1 THR 107 H -0.03 0.63 -0.12 -0.55 8.28 8.21 2nxbB1 THR 107 HA -0.01 -0.02 0.47 -0.75 4.39 4.08 2nxbB1 THR 107 HB -0.06 0.09 0.14 -0.04 4.32 4.46 2nxbB1 THR 107 HG23 -0.02 -0.03 -0.08 -0.04 1.22 1.05 2nxbB1 MET 108 H -0.22 0.55 -0.18 -0.55 8.47 8.07 2nxbB1 MET 108 HA -0.13 0.05 0.41 -0.75 4.52 4.09 2nxbB1 MET 108 HB2 -0.31 -0.02 -0.05 -0.04 2.15 1.72 2nxbB1 MET 108 HB3 -0.65 0.11 0.14 -0.04 2.03 1.59 2nxbB1 MET 108 HG2 -0.36 -0.03 -0.16 -0.04 2.63 2.04 2nxbB1 MET 108 HG3 -0.10 0.17 0.08 -0.04 2.56 2.68 2nxbB1 MET 108 HE3 -0.82 0.01 -0.04 -0.04 2.10 1.22 2nxbB1 PHE 109 H -0.37 0.59 -0.09 -0.55 8.34 7.91 2nxbB1 PHE 109 HA -0.45 0.01 0.48 -0.75 4.62 3.91 2nxbB1 PHE 109 HB2 -0.15 0.06 0.12 -0.04 3.15 3.13 2nxbB1 PHE 109 HB3 -0.36 -0.05 -0.01 -0.04 3.06 2.61 2nxbB1 PHE 109 HD2 -0.31 -0.03 -0.08 -0.04 7.28 6.82 2nxbB1 PHE 109 HE2 -0.68 -0.03 -0.04 -0.04 7.38 6.58 2nxbB1 PHE 109 HZ -0.24 -0.00 -0.21 -0.04 7.32 6.82 2nxbB1 THR 110 H -0.00 0.78 -0.03 -0.55 8.28 8.48 2nxbB1 THR 110 HA 0.08 -0.03 0.37 -0.75 4.39 4.06 2nxbB1 THR 110 HB 0.02 0.10 0.20 -0.04 4.32 4.59 2nxbB1 THR 110 HG23 0.06 -0.02 -0.08 -0.04 1.22 1.14 2nxbB1 ASN 111 H -0.04 0.74 -0.15 -0.55 8.53 8.53 2nxbB1 ASN 111 HA 0.02 -0.01 0.37 -0.75 4.76 4.38 2nxbB1 ASN 111 HB2 0.00 0.16 0.17 -0.04 2.88 3.18 2nxbB1 ASN 111 HB3 0.05 -0.10 -0.00 -0.04 2.79 2.69 2nxbB1 ASN 111 HD21 -0.01 0.54 -0.00 -0.04 7.03 7.52 2nxbB1 ASN 111 HD22 0.01 -0.14 0.05 -0.04 7.74 7.62 2nxbB1 CYS 112 H -0.08 0.44 -0.25 -0.55 8.50 8.06 2nxbB1 CYS 112 HA 0.11 -0.05 0.45 -0.75 4.58 4.34 2nxbB1 CYS 112 HB2 0.05 0.07 0.17 -0.04 2.97 3.21 2nxbB1 CYS 112 HB3 -0.30 0.18 0.20 -0.04 2.97 3.00 2nxbB1 TYR 113 H -0.19 0.52 -0.09 -0.55 8.29 7.98 2nxbB1 TYR 113 HA 0.05 0.02 0.37 -0.75 4.56 4.24 2nxbB1 TYR 113 HB2 0.05 0.05 0.08 -0.04 3.06 3.20 2nxbB1 TYR 113 HB3 0.03 -0.05 0.03 -0.04 2.98 2.95 2nxbB1 TYR 113 HD2 0.05 -0.03 -0.13 -0.04 7.15 6.99 2nxbB1 TYR 113 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.72 2nxbB1 ILE 114 H 0.12 0.56 -0.17 -0.55 8.25 8.21 2nxbB1 ILE 114 HA 0.08 0.01 0.52 -0.75 4.18 4.03 2nxbB1 ILE 114 HB 0.07 0.06 0.16 -0.04 1.89 2.14 2nxbB1 ILE 114 HG12 0.05 -0.06 0.01 -0.04 1.49 1.45 2nxbB1 ILE 114 HG13 0.08 0.07 0.03 -0.04 1.21 1.35 2nxbB1 ILE 114 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.73 2nxbB1 ILE 114 HD13 0.03 -0.03 -0.08 -0.04 0.88 0.76 2nxbB1 TYR 115 H 0.20 0.49 -0.08 -0.55 8.29 8.34 2nxbB1 TYR 115 HA 0.01 0.02 0.27 -0.75 4.56 4.11 2nxbB1 TYR 115 HB2 0.01 -0.00 0.10 -0.04 3.06 3.13 2nxbB1 TYR 115 HB3 0.12 0.02 0.12 -0.04 2.98 3.20 2nxbB1 TYR 115 HD2 0.01 0.02 -0.10 -0.04 7.15 7.03 2nxbB1 TYR 115 HE2 0.03 -0.03 -0.11 -0.04 6.85 6.70 2nxbB1 ASN 116 H 0.15 0.50 -0.07 -0.55 8.53 8.56 2nxbB1 ASN 116 HA -0.05 0.04 0.55 -0.75 4.76 4.54 2nxbB1 ASN 116 HB2 0.13 0.17 0.04 -0.04 2.88 3.18 2nxbB1 ASN 116 HB3 0.07 -0.14 0.11 -0.04 2.79 2.78 2nxbB1 ASN 116 HD21 0.19 -0.07 0.02 -0.04 7.03 7.13 2nxbB1 ASN 116 HD22 0.18 0.41 0.19 -0.04 7.74 8.48 2nxbB1 LYS 117 H -0.02 0.01 0.19 -0.55 8.42 8.05 2nxbB1 LYS 117 HA -0.02 0.25 0.67 -0.75 4.32 4.47 2nxbB1 LYS 117 HB2 -0.01 -0.14 0.14 -0.04 1.87 1.82 2nxbB1 LYS 117 HB3 -0.02 -0.01 0.11 -0.04 1.79 1.83 2nxbB1 LYS 117 HG2 -0.04 0.11 0.07 -0.04 1.46 1.56 2nxbB1 LYS 117 HG3 -0.05 0.01 0.12 -0.04 1.46 1.49 2nxbB1 LYS 117 HD2 -0.02 -0.06 0.04 -0.04 1.69 1.61 2nxbB1 LYS 117 HD3 -0.02 0.02 0.04 -0.04 1.68 1.68 2nxbB1 LYS 117 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.95 2nxbB1 LYS 117 HE3 -0.04 0.05 0.03 -0.04 2.99 2.99 2nxbB1 PRO 118 HA -0.00 0.13 0.34 -0.51 4.44 4.39 2nxbB1 PRO 118 HB2 -0.02 -0.01 -0.01 -0.04 2.28 2.19 2nxbB1 PRO 118 HB3 -0.04 0.04 0.10 -0.04 2.02 2.08 2nxbB1 PRO 118 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 2nxbB1 PRO 118 HG3 -0.02 0.12 0.11 -0.04 2.03 2.20 2nxbB1 PRO 118 HD2 -0.02 0.03 0.22 -0.04 3.68 3.87 2nxbB1 PRO 118 HD3 -0.01 0.29 0.28 -0.04 3.65 4.16 2nxbB1 THR 119 H -0.01 0.03 -0.42 -0.55 8.28 7.33 2nxbB1 THR 119 HA -0.01 0.19 0.62 -0.75 4.39 4.44 2nxbB1 THR 119 HB -0.01 0.00 0.07 -0.04 4.32 4.34 2nxbB1 THR 119 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.12 2nxbB1 ASP 120 H 0.00 0.45 -0.19 -0.55 8.40 8.11 2nxbB1 ASP 120 HA -0.01 0.05 0.45 -0.75 4.63 4.37 2nxbB1 ASP 120 HB2 0.02 0.15 0.13 -0.04 2.71 2.98 2nxbB1 ASP 120 HB3 0.00 -0.12 0.08 -0.04 2.70 2.62 2nxbB1 ASP 121 H -0.02 0.17 0.22 -0.55 8.40 8.22 2nxbB1 ASP 121 HA -0.07 0.11 0.45 -0.75 4.63 4.37 2nxbB1 ASP 121 HB2 -0.05 -0.03 0.16 -0.04 2.71 2.76 2nxbB1 ASP 121 HB3 -0.10 0.03 0.03 -0.04 2.70 2.63 2nxbB1 ILE 122 H -0.06 0.09 -0.19 -0.55 8.25 7.54 2nxbB1 ILE 122 HA -0.16 0.08 0.36 -0.75 4.18 3.71 2nxbB1 ILE 122 HB -0.14 -0.01 0.09 -0.04 1.89 1.79 2nxbB1 ILE 122 HG12 -0.22 0.04 0.01 -0.04 1.49 1.28 2nxbB1 ILE 122 HG13 -0.01 0.00 -0.01 -0.04 1.21 1.15 2nxbB1 ILE 122 HG23 0.01 0.01 -0.08 -0.04 0.93 0.83 2nxbB1 ILE 122 HD13 -0.63 0.01 0.04 -0.04 0.88 0.25 2nxbB1 VAL 123 H 0.02 0.24 -0.36 -0.55 8.24 7.59 2nxbB1 VAL 123 HA 0.22 0.05 0.43 -0.75 4.13 4.07 2nxbB1 VAL 123 HB 0.05 0.17 -0.01 -0.04 2.12 2.29 2nxbB1 VAL 123 HG13 0.07 -0.02 -0.12 -0.04 0.97 0.86 2nxbB1 VAL 123 HG23 0.16 -0.01 -0.19 -0.04 0.95 0.87 2nxbB1 LEU 124 H -0.02 0.42 -0.12 -0.55 8.37 8.11 2nxbB1 LEU 124 HA -0.00 0.04 0.42 -0.75 4.35 4.05 2nxbB1 LEU 124 HB2 -0.09 0.09 0.16 -0.04 1.64 1.75 2nxbB1 LEU 124 HB3 -0.05 -0.05 0.01 -0.04 1.64 1.51 2nxbB1 LEU 124 HG -0.01 -0.03 0.02 -0.04 1.64 1.58 2nxbB1 LEU 124 HD13 -0.01 0.05 -0.11 -0.04 0.93 0.82 2nxbB1 LEU 124 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 2nxbB1 MET 125 H -0.14 0.53 -0.17 -0.55 8.47 8.15 2nxbB1 MET 125 HA -0.22 -0.02 0.48 -0.75 4.52 4.00 2nxbB1 MET 125 HB2 -0.09 0.08 0.17 -0.04 2.15 2.27 2nxbB1 MET 125 HB3 -0.06 0.10 0.08 -0.04 2.03 2.11 2nxbB1 MET 125 HG2 -1.25 -0.07 0.05 -0.04 2.63 1.32 2nxbB1 MET 125 HG3 -0.52 0.12 0.07 -0.04 2.56 2.19 2nxbB1 MET 125 HE3 -0.44 0.05 0.06 -0.04 2.10 1.72 2nxbB1 ALA 126 H 0.12 0.62 -0.08 -0.55 8.40 8.52 2nxbB1 ALA 126 HA -0.12 -0.00 0.45 -0.75 4.34 3.92 2nxbB1 ALA 126 HB3 0.17 0.03 0.13 -0.04 1.41 1.69 2nxbB1 GLN 127 H 0.08 0.66 -0.19 -0.55 8.47 8.48 2nxbB1 GLN 127 HA -0.04 -0.02 0.43 -0.75 4.36 3.98 2nxbB1 GLN 127 HB2 0.00 0.12 0.15 -0.04 2.15 2.38 2nxbB1 GLN 127 HB3 -0.04 -0.07 0.01 -0.04 2.02 1.89 2nxbB1 GLN 127 HG2 -0.17 -0.07 0.01 -0.04 2.40 2.13 2nxbB1 GLN 127 HG3 0.05 0.12 0.04 -0.04 2.39 2.56 2nxbB1 GLN 127 HE21 -0.15 0.00 -0.03 -0.04 6.97 6.76 2nxbB1 GLN 127 HE22 -0.36 -0.03 -0.03 -0.04 7.69 7.24 2nxbB1 ALA 128 H 0.05 0.50 -0.20 -0.55 8.40 8.21 2nxbB1 ALA 128 HA 0.05 0.01 0.46 -0.75 4.34 4.10 2nxbB1 ALA 128 HB3 0.26 0.03 0.12 -0.04 1.41 1.78 2nxbB1 LEU 129 H -0.05 0.53 -0.12 -0.55 8.37 8.18 2nxbB1 LEU 129 HA -0.14 0.02 0.45 -0.75 4.35 3.92 2nxbB1 LEU 129 HB2 -0.02 0.12 0.13 -0.04 1.64 1.83 2nxbB1 LEU 129 HB3 0.03 -0.06 0.01 -0.04 1.64 1.58 2nxbB1 LEU 129 HG -0.08 0.16 0.01 -0.04 1.64 1.68 2nxbB1 LEU 129 HD13 -0.20 -0.00 -0.14 -0.04 0.93 0.55 2nxbB1 LEU 129 HD23 -0.34 -0.04 -0.07 -0.04 0.89 0.40 2nxbB1 GLU 130 H -0.35 0.66 -0.11 -0.55 8.60 8.26 2nxbB1 GLU 130 HA -0.55 -0.03 0.38 -0.75 4.29 3.34 2nxbB1 GLU 130 HB2 -1.46 0.06 0.09 -0.04 2.09 0.74 2nxbB1 GLU 130 HB3 -0.36 0.10 0.12 -0.04 1.99 1.80 2nxbB1 GLU 130 HG2 -0.15 -0.04 -0.13 -0.04 2.34 1.99 2nxbB1 GLU 130 HG3 -0.51 -0.05 0.02 -0.04 2.34 1.76 2nxbB1 LYS 131 H -0.10 0.55 -0.25 -0.55 8.42 8.07 2nxbB1 LYS 131 HA -0.03 -0.01 0.40 -0.75 4.32 3.92 2nxbB1 LYS 131 HB2 -0.03 0.07 0.14 -0.04 1.87 2.01 2nxbB1 LYS 131 HB3 -0.01 0.17 0.15 -0.04 1.79 2.06 2nxbB1 LYS 131 HG2 -0.00 -0.02 -0.17 -0.04 1.46 1.23 2nxbB1 LYS 131 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.40 2nxbB1 LYS 131 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 2nxbB1 LYS 131 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 2nxbB1 LYS 131 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.92 2nxbB1 LYS 131 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2nxbB1 ILE 132 H -0.02 0.41 -0.19 -0.55 8.25 7.90 2nxbB1 ILE 132 HA 0.01 0.02 0.45 -0.75 4.18 3.90 2nxbB1 ILE 132 HB 0.01 0.12 0.13 -0.04 1.89 2.10 2nxbB1 ILE 132 HG12 0.04 -0.05 0.01 -0.04 1.49 1.45 2nxbB1 ILE 132 HG13 0.02 0.11 0.08 -0.04 1.21 1.38 2nxbB1 ILE 132 HG23 0.04 -0.01 -0.12 -0.04 0.93 0.80 2nxbB1 ILE 132 HD13 0.08 -0.01 -0.04 -0.04 0.88 0.87 2nxbB1 PHE 133 H 0.11 0.69 -0.05 -0.55 8.34 8.53 2nxbB1 PHE 133 HA -0.14 -0.02 0.42 -0.75 4.62 4.13 2nxbB1 PHE 133 HB2 -0.14 0.01 0.07 -0.04 3.15 3.05 2nxbB1 PHE 133 HB3 -0.10 0.13 0.22 -0.04 3.06 3.27 2nxbB1 PHE 133 HD2 -0.38 0.04 -0.04 -0.04 7.28 6.87 2nxbB1 PHE 133 HE2 -0.04 -0.02 -0.06 -0.04 7.38 7.22 2nxbB1 PHE 133 HZ 0.10 -0.05 0.02 -0.04 7.32 7.35 2nxbB1 LEU 134 H 0.04 0.69 -0.14 -0.55 8.37 8.42 2nxbB1 LEU 134 HA -0.32 -0.04 0.38 -0.75 4.35 3.62 2nxbB1 LEU 134 HB2 -0.03 0.14 0.13 -0.04 1.64 1.84 2nxbB1 LEU 134 HB3 -0.05 -0.05 0.01 -0.04 1.64 1.50 2nxbB1 LEU 134 HG 0.17 0.13 0.06 -0.04 1.64 1.95 2nxbB1 LEU 134 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 2nxbB1 LEU 134 HD23 0.02 -0.03 -0.02 -0.04 0.89 0.82 2nxbB1 GLN 135 H -0.05 0.50 -0.18 -0.55 8.47 8.20 2nxbB1 GLN 135 HA -0.04 0.00 0.45 -0.75 4.36 4.02 2nxbB1 GLN 135 HB2 -0.01 0.10 0.20 -0.04 2.15 2.40 2nxbB1 GLN 135 HB3 -0.01 -0.05 -0.02 -0.04 2.02 1.90 2nxbB1 GLN 135 HG2 -0.01 -0.06 0.03 -0.04 2.40 2.32 2nxbB1 GLN 135 HG3 -0.02 0.08 0.07 -0.04 2.39 2.48 2nxbB1 GLN 135 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.86 2nxbB1 GLN 135 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.60 2nxbB1 LYS 136 H -0.06 0.68 -0.10 -0.55 8.42 8.38 2nxbB1 LYS 136 HA 0.05 0.04 0.44 -0.75 4.32 4.10 2nxbB1 LYS 136 HB2 -0.06 0.07 0.09 -0.04 1.87 1.92 2nxbB1 LYS 136 HB3 -0.00 -0.10 -0.07 -0.04 1.79 1.58 2nxbB1 LYS 136 HG2 -0.01 0.17 0.01 -0.04 1.46 1.60 2nxbB1 LYS 136 HG3 -0.02 0.00 -0.09 -0.04 1.46 1.31 2nxbB1 LYS 136 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.57 2nxbB1 LYS 136 HD3 0.02 -0.02 -0.13 -0.04 1.68 1.51 2nxbB1 LYS 136 HE2 0.02 -0.00 -0.05 -0.04 2.99 2.92 2nxbB1 LYS 136 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.93 2nxbB1 VAL 137 H -0.24 0.65 -0.07 -0.55 8.24 8.03 2nxbB1 VAL 137 HA -0.05 -0.03 0.42 -0.75 4.13 3.71 2nxbB1 VAL 137 HB -0.42 0.11 0.14 -0.04 2.12 1.90 2nxbB1 VAL 137 HG13 -0.16 -0.02 -0.10 -0.04 0.97 0.64 2nxbB1 VAL 137 HG23 -0.69 0.01 0.02 -0.04 0.95 0.25 2nxbB1 ALA 138 H -0.10 0.51 -0.28 -0.55 8.40 7.99 2nxbB1 ALA 138 HA -0.07 -0.01 0.39 -0.75 4.34 3.89 2nxbB1 ALA 138 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 2nxbB1 GLN 139 H -0.02 0.32 -0.57 -0.55 8.47 7.64 2nxbB1 GLN 139 HA -0.06 0.11 0.76 -0.75 4.36 4.41 2nxbB1 GLN 139 HB2 0.10 0.10 0.07 -0.04 2.15 2.37 2nxbB1 GLN 139 HB3 0.03 -0.10 0.12 -0.04 2.02 2.03 2nxbB1 GLN 139 HG2 -0.00 -0.05 -0.03 -0.04 2.40 2.28 2nxbB1 GLN 139 HG3 -0.00 0.10 -0.09 -0.04 2.39 2.35 2nxbB1 GLN 139 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 2nxbB1 GLN 139 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 2nxbB1 MET 140 H -0.19 0.40 -0.29 -0.55 8.47 7.85 2nxbB1 MET 140 HA -1.36 0.01 0.47 -0.75 4.52 2.89 2nxbB1 MET 140 HB2 -0.31 -0.03 0.14 -0.04 2.15 1.91 2nxbB1 MET 140 HB3 -0.22 0.07 0.12 -0.04 2.03 1.96 2nxbB1 MET 140 HG2 -0.27 0.25 -0.19 -0.04 2.63 2.37 2nxbB1 MET 140 HG3 -0.60 -0.06 0.08 -0.04 2.56 1.94 2nxbB1 MET 140 HE3 -0.05 0.01 0.01 -0.04 2.10 2.03 2nxbB1 PRO 141 HA -0.14 0.06 0.45 -0.51 4.44 4.31 2nxbB1 PRO 141 HB2 -0.09 0.09 0.02 -0.04 2.28 2.26 2nxbB1 PRO 141 HB3 -0.10 0.03 0.12 -0.04 2.02 2.03 2nxbB1 PRO 141 HG2 -0.14 -0.10 -0.01 -0.04 2.03 1.73 2nxbB1 PRO 141 HG3 -0.10 0.02 0.07 -0.04 2.03 1.98 2nxbB1 PRO 141 HD2 -0.82 -0.02 0.22 -0.04 3.68 3.02 2nxbB1 PRO 141 HD3 -0.54 0.23 0.24 -0.04 3.65 3.53 2nxbB1 GLN 142 H -0.08 0.09 0.15 -0.55 8.47 8.09 2nxbB1 GLN 142 HA -0.07 0.06 0.53 -0.75 4.36 4.13 2nxbB1 GLU 143 H -0.04 0.09 0.07 -0.55 8.60 8.17 2nxbB1 GLU 143 HA -0.05 0.03 0.17 -0.75 4.29 3.69