============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TRP 15 1.040 23.080 14.618 -0.581 -99.200 -91.000 TRP6 15 1.020 21.709 12.696 -0.823 -99.200 -91.000 TYR 35 0.840 10.632 -3.713 -4.150 -99.200 -91.000 TRP 37 1.040 6.283 -3.653 -9.674 -99.200 -91.000 TRP6 37 1.020 6.545 -4.964 -7.730 -99.200 -91.000 PHE 41 1.000 6.430 2.181 -15.055 -99.200 -91.000 PHE 42 1.000 13.457 2.844 -15.193 -99.200 -91.000 PHE 45 1.000 17.408 3.003 -18.636 -99.200 -91.000 HIS 63 0.900 16.559 7.278 -14.700 -99.200 -91.000 HIS 69 0.900 22.667 16.952 -9.421 -99.200 -91.000 PHE 71 1.000 15.422 10.626 -3.320 -99.200 -91.000 HIS 76 0.900 22.227 20.111 -0.484 -99.200 -91.000 HIS 77 0.900 16.755 23.845 -3.078 -99.200 -91.000 PHE 85 1.000 11.896 16.390 -5.575 -99.200 -91.000 HIS 92 0.900 8.919 10.920 -12.349 -99.200 -91.000 HIS 97 0.900 0.278 7.712 -18.407 -99.200 -91.000 PHE 103 1.000 6.440 8.623 -7.844 -99.200 -91.000 HIS 117 0.900 27.382 2.464 -0.866 -99.200 -91.000 PHE 118 1.000 27.374 7.078 4.051 -99.200 -91.000 PHE 122 1.000 21.056 5.485 7.202 -99.200 -91.000 TYR 130 0.840 19.361 10.837 5.092 -99.200 -91.000 HIS 143 0.900 0.468 19.056 -4.756 -99.200 -91.000 TYR 145 0.840 1.223 10.466 -10.059 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zluB1 VAL 1 HA -0.03 0.10 0.26 -0.75 4.13 3.70 2zluB1 VAL 1 HB -0.03 -0.03 0.08 -0.04 2.12 2.10 2zluB1 VAL 1 HG13 -0.02 -0.01 0.02 -0.04 0.97 0.92 2zluB1 VAL 1 HG23 -0.02 0.00 -0.05 -0.04 0.95 0.84 2zluB1 GLN 2 H -0.03 0.19 0.02 -0.55 8.47 8.10 2zluB1 GLN 2 HA -0.03 0.18 0.91 -0.75 4.36 4.66 2zluB1 GLN 2 HB2 -0.02 -0.05 0.07 -0.04 2.15 2.11 2zluB1 GLN 2 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 2zluB1 GLN 2 HG2 -0.02 -0.06 -0.00 -0.04 2.40 2.28 2zluB1 GLN 2 HG3 -0.02 -0.02 0.05 -0.04 2.39 2.37 2zluB1 GLN 2 HE21 -0.01 -0.00 -0.02 -0.04 6.97 6.89 2zluB1 GLN 2 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.60 2zluB1 LEU 3 H -0.04 0.20 0.00 -0.55 8.37 7.99 2zluB1 LEU 3 HA -0.04 0.16 0.91 -0.75 4.35 4.63 2zluB1 LEU 3 HB2 -0.06 0.04 0.01 -0.04 1.64 1.59 2zluB1 LEU 3 HB3 -0.05 -0.17 0.07 -0.04 1.64 1.44 2zluB1 LEU 3 HG -0.10 -0.01 -0.14 -0.04 1.64 1.36 2zluB1 LEU 3 HD13 -0.06 0.05 -0.09 -0.04 0.93 0.78 2zluB1 LEU 3 HD23 -0.08 -0.02 -0.25 -0.04 0.89 0.51 2zluB1 SER 4 H -0.03 0.09 0.13 -0.55 8.46 8.10 2zluB1 SER 4 HA -0.02 0.24 0.73 -0.75 4.49 4.69 2zluB1 SER 4 HB2 -0.02 0.02 0.21 -0.04 3.95 4.12 2zluB1 SER 4 HB3 -0.02 0.14 0.16 -0.04 3.93 4.17 2zluB1 GLY 5 H -0.02 0.20 0.16 -0.55 8.43 8.23 2zluB1 GLY 5 HA2 -0.02 0.17 0.44 -0.51 4.01 4.09 2zluB1 GLY 5 HA3 -0.01 0.12 0.34 -0.51 4.01 3.94 2zluB1 GLU 6 H -0.02 0.07 -0.05 -0.55 8.60 8.06 2zluB1 GLU 6 HA -0.01 0.16 0.44 -0.75 4.29 4.13 2zluB1 GLU 6 HB2 -0.02 -0.05 0.08 -0.04 2.09 2.06 2zluB1 GLU 6 HB3 -0.01 0.07 -0.02 -0.04 1.99 1.99 2zluB1 GLU 6 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.26 2zluB1 GLU 6 HG3 -0.01 0.05 0.03 -0.04 2.34 2.37 2zluB1 GLU 7 H -0.03 0.00 -0.32 -0.55 8.60 7.71 2zluB1 GLU 7 HA -0.03 0.11 0.43 -0.75 4.29 4.03 2zluB1 GLU 7 HB2 -0.04 -0.03 0.12 -0.04 2.09 2.09 2zluB1 GLU 7 HB3 -0.06 0.10 -0.03 -0.04 1.99 1.97 2zluB1 GLU 7 HG2 -0.04 0.06 0.02 -0.04 2.34 2.34 2zluB1 GLU 7 HG3 -0.03 -0.07 0.03 -0.04 2.34 2.24 2zluB1 LYS 8 H -0.04 0.46 -0.18 -0.55 8.42 8.11 2zluB1 LYS 8 HA -0.08 0.07 0.49 -0.75 4.32 4.05 2zluB1 LYS 8 HB2 -0.03 0.06 0.12 -0.04 1.87 1.98 2zluB1 LYS 8 HB3 -0.04 0.02 -0.04 -0.04 1.79 1.69 2zluB1 LYS 8 HG2 -0.07 0.01 0.02 -0.04 1.46 1.38 2zluB1 LYS 8 HG3 -0.05 0.03 -0.02 -0.04 1.46 1.38 2zluB1 LYS 8 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 2zluB1 LYS 8 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.59 2zluB1 LYS 8 HE2 -0.04 0.08 -0.04 -0.04 2.99 2.95 2zluB1 LYS 8 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.88 2zluB1 ALA 9 H -0.02 0.36 -0.27 -0.55 8.40 7.93 2zluB1 ALA 9 HA 0.00 0.06 0.39 -0.75 4.34 4.04 2zluB1 ALA 9 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 2zluB1 ALA 10 H -0.01 0.37 -0.24 -0.55 8.40 7.97 2zluB1 ALA 10 HA 0.02 0.05 0.52 -0.75 4.34 4.17 2zluB1 ALA 10 HB3 -0.00 0.01 0.10 -0.04 1.41 1.47 2zluB1 VAL 11 H -0.04 0.56 -0.10 -0.55 8.24 8.12 2zluB1 VAL 11 HA 0.08 -0.00 0.40 -0.75 4.13 3.86 2zluB1 VAL 11 HB -0.14 0.09 0.20 -0.04 2.12 2.22 2zluB1 VAL 11 HG13 -0.41 -0.00 -0.10 -0.04 0.97 0.41 2zluB1 VAL 11 HG23 -0.33 0.04 -0.00 -0.04 0.95 0.61 2zluB1 LEU 12 H 0.00 0.60 -0.14 -0.55 8.37 8.29 2zluB1 LEU 12 HA 0.08 0.02 0.35 -0.75 4.35 4.05 2zluB1 LEU 12 HB2 0.03 0.07 0.12 -0.04 1.64 1.82 2zluB1 LEU 12 HB3 0.09 -0.04 -0.00 -0.04 1.64 1.64 2zluB1 LEU 12 HG -0.06 0.03 0.06 -0.04 1.64 1.64 2zluB1 LEU 12 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 2zluB1 LEU 12 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.76 2zluB1 ALA 13 H 0.06 0.47 -0.22 -0.55 8.40 8.16 2zluB1 ALA 13 HA 0.07 0.02 0.47 -0.75 4.34 4.14 2zluB1 ALA 13 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 2zluB1 LEU 14 H 0.11 0.44 -0.23 -0.55 8.37 8.14 2zluB1 LEU 14 HA -0.12 0.05 0.45 -0.75 4.35 3.97 2zluB1 LEU 14 HB2 0.02 0.01 0.09 -0.04 1.64 1.72 2zluB1 LEU 14 HB3 0.24 0.11 0.11 -0.04 1.64 2.05 2zluB1 LEU 14 HG -0.47 -0.03 -0.17 -0.04 1.64 0.92 2zluB1 LEU 14 HD13 -0.96 0.00 -0.03 -0.04 0.93 -0.10 2zluB1 LEU 14 HD23 -0.24 -0.01 -0.09 -0.04 0.89 0.51 2zluB1 TRP 15 H 0.34 0.42 -0.16 -0.55 7.97 8.02 2zluB1 TRP 15 HA 0.04 -0.02 0.31 -0.75 4.62 4.19 2zluB1 TRP 15 HB2 0.05 0.07 0.09 -0.04 3.23 3.40 2zluB1 TRP 15 HB3 0.03 0.09 0.02 -0.04 3.23 3.32 2zluB1 TRP 15 HD1 0.17 0.03 -0.08 -0.04 7.22 7.30 2zluB1 TRP 15 HE1 0.09 -0.02 0.04 -0.04 10.20 10.27 2zluB1 TRP 15 HE3 0.18 0.03 -0.05 -0.04 7.59 7.71 2zluB1 TRP 15 HZ2 0.10 0.12 0.03 -0.04 7.44 7.64 2zluB1 TRP 15 HZ3 0.05 -0.00 -0.08 -0.04 7.13 7.06 2zluB1 TRP 15 HH2 -0.02 -0.02 -0.06 -0.04 7.19 7.05 2zluB1 ASP 16 H 0.17 0.37 -0.34 -0.55 8.40 8.05 2zluB1 ASP 16 HA 0.12 0.00 0.46 -0.75 4.63 4.46 2zluB1 ASP 16 HB2 0.07 0.24 0.09 -0.04 2.71 3.07 2zluB1 ASP 16 HB3 0.06 -0.06 -0.00 -0.04 2.70 2.65 2zluB1 LYS 17 H -0.03 0.50 -0.44 -0.55 8.42 7.90 2zluB1 LYS 17 HA 0.03 0.11 0.65 -0.75 4.32 4.35 2zluB1 LYS 17 HB2 0.02 0.16 0.09 -0.04 1.87 2.09 2zluB1 LYS 17 HB3 0.25 -0.09 0.12 -0.04 1.79 2.04 2zluB1 LYS 17 HG2 0.06 -0.04 -0.06 -0.04 1.46 1.38 2zluB1 LYS 17 HG3 0.03 0.06 -0.06 -0.04 1.46 1.44 2zluB1 LYS 17 HD2 -0.02 0.02 0.01 -0.04 1.69 1.67 2zluB1 LYS 17 HD3 0.14 -0.04 0.01 -0.04 1.68 1.74 2zluB1 LYS 17 HE2 0.03 0.05 -0.01 -0.04 2.99 3.01 2zluB1 LYS 17 HE3 0.04 -0.05 -0.01 -0.04 2.99 2.93 2zluB1 VAL 18 H -0.28 0.44 -0.28 -0.55 8.24 7.57 2zluB1 VAL 18 HA -0.15 0.03 0.56 -0.75 4.13 3.81 2zluB1 VAL 18 HB -1.35 0.17 0.15 -0.04 2.12 1.04 2zluB1 VAL 18 HG13 -0.86 -0.05 -0.26 -0.04 0.97 -0.24 2zluB1 VAL 18 HG23 -0.45 0.04 -0.10 -0.04 0.95 0.39 2zluB1 ASN 19 H -0.22 0.20 0.15 -0.55 8.53 8.11 2zluB1 ASN 19 HA -0.11 0.16 0.71 -0.75 4.76 4.76 2zluB1 ASN 19 HB2 -0.11 0.18 0.12 -0.04 2.88 3.03 2zluB1 ASN 19 HB3 -0.17 -0.04 0.25 -0.04 2.79 2.79 2zluB1 ASN 19 HD21 -0.05 0.02 0.04 -0.04 7.03 7.01 2zluB1 ASN 19 HD22 -0.06 0.12 0.06 -0.04 7.74 7.81 2zluB1 GLU 20 H -0.08 0.35 0.09 -0.55 8.60 8.42 2zluB1 GLU 20 HA -0.09 0.05 0.27 -0.75 4.29 3.77 2zluB1 GLU 20 HB2 0.07 0.00 0.09 -0.04 2.09 2.22 2zluB1 GLU 20 HB3 0.12 0.04 0.02 -0.04 1.99 2.14 2zluB1 GLU 20 HG2 0.12 -0.00 -0.09 -0.04 2.34 2.33 2zluB1 GLU 20 HG3 -0.05 0.15 0.01 -0.04 2.34 2.41 2zluB1 GLU 21 H -0.04 0.07 -0.29 -0.55 8.60 7.80 2zluB1 GLU 21 HA -0.01 0.13 0.56 -0.75 4.29 4.22 2zluB1 GLU 21 HB2 -0.01 0.05 0.05 -0.04 2.09 2.14 2zluB1 GLU 21 HB3 -0.02 -0.03 0.09 -0.04 1.99 1.99 2zluB1 GLU 21 HG2 -0.03 0.01 -0.28 -0.04 2.34 2.00 2zluB1 GLU 21 HG3 -0.02 0.01 -0.10 -0.04 2.34 2.19 2zluB1 GLU 22 H -0.08 0.08 -0.04 -0.55 8.60 8.01 2zluB1 GLU 22 HA -0.04 0.10 0.47 -0.75 4.29 4.06 2zluB1 GLU 22 HB2 -0.15 -0.01 0.15 -0.04 2.09 2.05 2zluB1 GLU 22 HB3 -0.07 0.06 -0.04 -0.04 1.99 1.90 2zluB1 GLU 22 HG2 -0.02 0.04 0.04 -0.04 2.34 2.36 2zluB1 GLU 22 HG3 -0.05 -0.07 0.05 -0.04 2.34 2.24 2zluB1 VAL 23 H -0.20 0.57 -0.07 -0.55 8.24 8.00 2zluB1 VAL 23 HA -0.24 0.07 0.43 -0.75 4.13 3.63 2zluB1 VAL 23 HB -0.23 0.04 -0.03 -0.04 2.12 1.86 2zluB1 VAL 23 HG13 -0.19 -0.00 -0.15 -0.04 0.97 0.58 2zluB1 VAL 23 HG23 -0.52 0.00 -0.00 -0.04 0.95 0.39 2zluB1 GLY 24 H -0.06 0.39 -0.27 -0.55 8.43 7.94 2zluB1 GLY 24 HA2 0.01 -0.00 0.29 -0.51 4.01 3.80 2zluB1 GLY 24 HA3 0.02 0.21 -0.04 -0.51 4.01 3.69 2zluB1 GLY 25 H -0.02 0.50 -0.16 -0.55 8.43 8.21 2zluB1 GLY 25 HA2 0.01 0.05 0.36 -0.51 4.01 3.92 2zluB1 GLY 25 HA3 -0.00 0.11 0.30 -0.51 4.01 3.90 2zluB1 GLU 26 H -0.02 0.43 -0.26 -0.55 8.60 8.21 2zluB1 GLU 26 HA -0.01 0.03 0.49 -0.75 4.29 4.05 2zluB1 GLU 26 HB2 0.03 0.07 0.13 -0.04 2.09 2.28 2zluB1 GLU 26 HB3 0.02 0.06 0.14 -0.04 1.99 2.17 2zluB1 GLU 26 HG2 0.00 -0.04 -0.17 -0.04 2.34 2.10 2zluB1 GLU 26 HG3 -0.00 -0.04 0.04 -0.04 2.34 2.30 2zluB1 ALA 27 H -0.02 0.73 -0.05 -0.55 8.40 8.51 2zluB1 ALA 27 HA -0.01 0.01 0.35 -0.75 4.34 3.93 2zluB1 ALA 27 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 2zluB1 LEU 28 H 0.01 0.65 -0.06 -0.55 8.37 8.43 2zluB1 LEU 28 HA 0.02 -0.01 0.45 -0.75 4.35 4.05 2zluB1 LEU 28 HB2 0.04 0.12 0.17 -0.04 1.64 1.93 2zluB1 LEU 28 HB3 0.01 0.07 0.04 -0.04 1.64 1.72 2zluB1 LEU 28 HG 0.09 -0.02 -0.03 -0.04 1.64 1.64 2zluB1 LEU 28 HD13 0.14 -0.02 -0.06 -0.04 0.93 0.95 2zluB1 LEU 28 HD23 -0.30 -0.01 -0.06 -0.04 0.89 0.48 2zluB1 GLY 29 H -0.01 0.56 -0.24 -0.55 8.43 8.20 2zluB1 GLY 29 HA2 -0.03 -0.01 0.31 -0.51 4.01 3.78 2zluB1 GLY 29 HA3 -0.02 0.11 0.23 -0.51 4.01 3.82 2zluB1 ARG 30 H -0.02 0.73 -0.06 -0.55 8.46 8.56 2zluB1 ARG 30 HA -0.05 -0.01 0.52 -0.75 4.34 4.04 2zluB1 ARG 30 HB2 -0.01 0.12 0.12 -0.04 1.90 2.08 2zluB1 ARG 30 HB3 -0.04 -0.07 0.00 -0.04 1.80 1.65 2zluB1 ARG 30 HG2 -0.04 -0.06 0.03 -0.04 1.67 1.55 2zluB1 ARG 30 HG3 -0.03 0.09 0.06 -0.04 1.67 1.75 2zluB1 ARG 30 HD2 -0.02 0.02 -0.08 -0.04 3.22 3.11 2zluB1 ARG 30 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.08 2zluB1 LEU 31 H 0.00 0.58 -0.21 -0.55 8.37 8.20 2zluB1 LEU 31 HA 0.11 -0.04 0.36 -0.75 4.35 4.02 2zluB1 LEU 31 HB2 0.07 0.01 0.10 -0.04 1.64 1.77 2zluB1 LEU 31 HB3 0.02 0.19 0.15 -0.04 1.64 1.96 2zluB1 LEU 31 HG 0.03 -0.01 -0.17 -0.04 1.64 1.45 2zluB1 LEU 31 HD13 0.08 -0.03 -0.05 -0.04 0.93 0.89 2zluB1 LEU 31 HD23 0.10 -0.00 -0.05 -0.04 0.89 0.89 2zluB1 LEU 32 H -0.05 0.50 -0.27 -0.55 8.37 8.02 2zluB1 LEU 32 HA -0.06 -0.02 0.23 -0.75 4.35 3.75 2zluB1 LEU 32 HB2 -0.05 0.13 0.05 -0.04 1.64 1.73 2zluB1 LEU 32 HB3 -0.03 -0.04 -0.06 -0.04 1.64 1.47 2zluB1 LEU 32 HG -0.13 0.15 -0.02 -0.04 1.64 1.61 2zluB1 LEU 32 HD13 -0.16 -0.02 -0.11 -0.04 0.93 0.60 2zluB1 LEU 32 HD23 -0.03 -0.03 -0.21 -0.04 0.89 0.58 2zluB1 VAL 33 H -0.07 0.39 -0.25 -0.55 8.24 7.75 2zluB1 VAL 33 HA -0.07 0.08 0.60 -0.75 4.13 3.98 2zluB1 VAL 33 HB -0.08 0.05 0.14 -0.04 2.12 2.19 2zluB1 VAL 33 HG13 -0.07 -0.03 -0.10 -0.04 0.97 0.74 2zluB1 VAL 33 HG23 -0.04 0.01 -0.03 -0.04 0.95 0.85 2zluB1 VAL 34 H -0.20 0.71 0.02 -0.55 8.24 8.21 2zluB1 VAL 34 HA -0.29 0.05 0.50 -0.75 4.13 3.64 2zluB1 VAL 34 HB -0.62 0.04 0.05 -0.04 2.12 1.54 2zluB1 VAL 34 HG13 -0.78 -0.03 -0.03 -0.04 0.97 0.09 2zluB1 VAL 34 HG23 -0.18 0.00 0.02 -0.04 0.95 0.76 2zluB1 TYR 35 H -0.32 0.58 -0.16 -0.55 8.29 7.85 2zluB1 TYR 35 HA -0.73 0.19 0.91 -0.75 4.56 4.17 2zluB1 TYR 35 HB2 -0.71 0.05 0.23 -0.04 3.06 2.59 2zluB1 TYR 35 HB3 -2.04 -0.09 0.10 -0.04 2.98 0.92 2zluB1 TYR 35 HD2 -0.08 0.04 0.01 -0.04 7.15 7.08 2zluB1 TYR 35 HE2 0.04 -0.01 -0.06 -0.04 6.85 6.79 2zluB1 PRO 36 HA -0.11 0.33 0.03 -0.51 4.44 4.18 2zluB1 PRO 36 HB2 0.03 -0.03 0.06 -0.04 2.28 2.30 2zluB1 PRO 36 HB3 -0.04 0.18 0.06 -0.04 2.02 2.18 2zluB1 PRO 36 HG2 0.16 -0.04 -0.02 -0.04 2.03 2.08 2zluB1 PRO 36 HG3 0.04 0.07 0.02 -0.04 2.03 2.12 2zluB1 PRO 36 HD2 0.00 0.03 0.09 -0.04 3.68 3.76 2zluB1 PRO 36 HD3 -0.15 0.35 -0.25 -0.04 3.65 3.57 2zluB1 TRP 37 H -0.17 0.12 -0.39 -0.55 7.97 6.99 2zluB1 TRP 37 HA 0.07 0.12 0.67 -0.75 4.62 4.72 2zluB1 TRP 37 HB2 0.07 0.01 0.09 -0.04 3.23 3.35 2zluB1 TRP 37 HB3 0.07 0.02 0.07 -0.04 3.23 3.34 2zluB1 TRP 37 HD1 0.17 -0.00 -0.32 -0.04 7.22 7.03 2zluB1 TRP 37 HE1 0.03 -0.04 -0.05 -0.04 10.20 10.10 2zluB1 TRP 37 HE3 0.09 0.01 -0.02 -0.04 7.59 7.63 2zluB1 TRP 37 HZ2 -0.09 -0.03 -0.02 -0.04 7.44 7.26 2zluB1 TRP 37 HZ3 0.15 0.05 0.03 -0.04 7.13 7.32 2zluB1 TRP 37 HH2 0.22 0.02 0.01 -0.04 7.19 7.39 2zluB1 THR 38 H -0.52 0.57 0.01 -0.55 8.28 7.79 2zluB1 THR 38 HA 0.40 0.05 0.56 -0.75 4.39 4.65 2zluB1 THR 38 HB 0.21 -0.05 0.01 -0.04 4.32 4.45 2zluB1 THR 38 HG23 -0.20 -0.01 0.04 -0.04 1.22 1.01 2zluB1 GLN 39 H 0.08 0.33 -0.51 -0.55 8.47 7.83 2zluB1 GLN 39 HA 0.21 0.03 0.31 -0.75 4.36 4.14 2zluB1 GLN 39 HB2 0.07 0.16 0.07 -0.04 2.15 2.41 2zluB1 GLN 39 HB3 0.07 -0.05 -0.00 -0.04 2.02 1.99 2zluB1 GLN 39 HG2 0.03 -0.09 0.00 -0.04 2.40 2.31 2zluB1 GLN 39 HG3 0.01 -0.02 0.07 -0.04 2.39 2.41 2zluB1 GLN 39 HE21 -0.00 -0.07 0.03 -0.04 6.97 6.89 2zluB1 GLN 39 HE22 -0.03 0.63 0.11 -0.04 7.69 8.36 2zluB1 ARG 40 H 0.11 0.33 -0.42 -0.55 8.46 7.93 2zluB1 ARG 40 HA -0.04 0.02 0.37 -0.75 4.34 3.93 2zluB1 ARG 40 HB2 -0.02 0.06 0.14 -0.04 1.90 2.03 2zluB1 ARG 40 HB3 -0.37 0.05 0.01 -0.04 1.80 1.44 2zluB1 ARG 40 HG2 -0.24 0.00 0.01 -0.04 1.67 1.40 2zluB1 ARG 40 HG3 -0.09 -0.04 0.07 -0.04 1.67 1.56 2zluB1 ARG 40 HD2 -0.12 -0.03 0.02 -0.04 3.22 3.04 2zluB1 ARG 40 HD3 -0.08 -0.01 0.04 -0.04 3.22 3.13 2zluB1 PHE 41 H 0.15 0.35 -0.31 -0.55 8.34 7.99 2zluB1 PHE 41 HA -0.19 0.13 0.57 -0.75 4.62 4.38 2zluB1 PHE 41 HB2 -0.48 0.12 0.06 -0.04 3.15 2.81 2zluB1 PHE 41 HB3 -0.57 -0.03 0.08 -0.04 3.06 2.50 2zluB1 PHE 41 HD2 -0.02 0.07 0.07 -0.04 7.28 7.35 2zluB1 PHE 41 HE2 0.11 0.15 -0.08 -0.04 7.38 7.52 2zluB1 PHE 41 HZ 0.07 -0.01 0.07 -0.04 7.32 7.41 2zluB1 PHE 42 H 0.04 0.46 -0.49 -0.55 8.34 7.80 2zluB1 PHE 42 HA -0.42 0.13 0.70 -0.75 4.62 4.28 2zluB1 PHE 42 HB2 -0.23 0.09 0.03 -0.04 3.15 3.00 2zluB1 PHE 42 HB3 -0.99 -0.09 0.08 -0.04 3.06 2.02 2zluB1 PHE 42 HD2 -0.69 0.07 -0.09 -0.04 7.28 6.53 2zluB1 PHE 42 HE2 -0.25 -0.01 -0.08 -0.04 7.38 6.99 2zluB1 PHE 42 HZ 0.10 -0.02 -0.08 -0.04 7.32 7.27 2zluB1 ASP 43 H -0.06 0.32 -0.29 -0.55 8.40 7.82 2zluB1 ASP 43 HA 0.04 0.11 0.38 -0.75 4.63 4.41 2zluB1 ASP 43 HB2 -0.03 0.08 0.09 -0.04 2.71 2.82 2zluB1 ASP 43 HB3 0.01 -0.04 -0.04 -0.04 2.70 2.60 2zluB1 SER 44 H 0.05 0.13 -0.36 -0.55 8.46 7.73 2zluB1 SER 44 HA 0.11 0.09 0.35 -0.75 4.49 4.28 2zluB1 SER 44 HB2 0.14 -0.00 0.09 -0.04 3.95 4.13 2zluB1 SER 44 HB3 0.09 0.02 0.04 -0.04 3.93 4.03 2zluB1 PHE 45 H 0.30 0.49 -0.52 -0.55 8.34 8.06 2zluB1 PHE 45 HA 0.05 0.04 0.51 -0.75 4.62 4.47 2zluB1 PHE 45 HB2 0.10 0.31 -0.01 -0.04 3.15 3.51 2zluB1 PHE 45 HB3 0.04 -0.09 -0.02 -0.04 3.06 2.95 2zluB1 PHE 45 HD2 0.02 -0.06 -0.29 -0.04 7.28 6.91 2zluB1 PHE 45 HE2 -0.01 0.00 -0.13 -0.04 7.38 7.20 2zluB1 PHE 45 HZ -0.07 -0.01 -0.06 -0.04 7.32 7.15 2zluB1 GLY 46 H 0.16 0.31 -0.31 -0.55 8.43 8.05 2zluB1 GLY 46 HA2 0.08 0.03 0.24 -0.51 4.01 3.84 2zluB1 GLY 46 HA3 0.07 0.03 0.50 -0.51 4.01 4.11 2zluB1 ASP 47 H 0.05 0.14 0.16 -0.55 8.40 8.21 2zluB1 ASP 47 HA 0.04 0.04 0.41 -0.75 4.63 4.37 2zluB1 ASP 47 HB2 0.03 0.02 0.13 -0.04 2.71 2.85 2zluB1 ASP 47 HB3 0.03 0.04 0.20 -0.04 2.70 2.93 2zluB1 LEU 48 H 0.05 0.22 0.16 -0.55 8.37 8.25 2zluB1 LEU 48 HA 0.04 0.16 0.63 -0.75 4.35 4.42 2zluB1 LEU 48 HB2 0.05 0.03 0.04 -0.04 1.64 1.72 2zluB1 LEU 48 HB3 0.04 -0.01 0.07 -0.04 1.64 1.70 2zluB1 LEU 48 HG 0.10 0.12 -0.46 -0.04 1.64 1.36 2zluB1 LEU 48 HD13 0.09 0.01 -0.09 -0.04 0.93 0.90 2zluB1 LEU 48 HD23 0.12 0.04 -0.22 -0.04 0.89 0.79 2zluB1 SER 49 H 0.02 0.06 -0.12 -0.55 8.46 7.87 2zluB1 SER 49 HA 0.02 0.11 0.28 -0.75 4.49 4.14 2zluB1 SER 49 HB2 0.01 -0.06 0.06 -0.04 3.95 3.92 2zluB1 SER 49 HB3 0.01 0.04 0.00 -0.04 3.93 3.94 2zluB1 ASN 50 H 0.01 0.08 -0.12 -0.55 8.53 7.95 2zluB1 ASN 50 HA -0.00 0.33 0.86 -0.75 4.76 5.18 2zluB1 ASN 50 HB2 -0.00 0.03 0.08 -0.04 2.88 2.94 2zluB1 ASN 50 HB3 0.00 0.12 -0.17 -0.04 2.79 2.70 2zluB1 ASN 50 HD21 0.00 0.04 -0.03 -0.04 7.03 7.00 2zluB1 ASN 50 HD22 0.00 0.08 -0.10 -0.04 7.74 7.68 2zluB1 PRO 51 HA -0.02 0.11 0.34 -0.51 4.44 4.37 2zluB1 PRO 51 HB2 -0.02 0.01 0.00 -0.04 2.28 2.24 2zluB1 PRO 51 HB3 -0.03 0.08 0.07 -0.04 2.02 2.11 2zluB1 PRO 51 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 2zluB1 PRO 51 HG3 -0.03 0.12 0.09 -0.04 2.03 2.18 2zluB1 PRO 51 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 2zluB1 PRO 51 HD3 -0.02 0.26 0.21 -0.04 3.65 4.06 2zluB1 GLY 52 H -0.01 0.11 -0.21 -0.55 8.43 7.78 2zluB1 GLY 52 HA2 -0.01 0.09 0.41 -0.51 4.01 3.99 2zluB1 GLY 52 HA3 -0.01 0.04 0.24 -0.51 4.01 3.77 2zluB1 ALA 53 H -0.00 0.05 -0.19 -0.55 8.40 7.71 2zluB1 ALA 53 HA 0.00 0.06 0.39 -0.75 4.34 4.04 2zluB1 ALA 53 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 2zluB1 VAL 54 H 0.00 0.37 -0.23 -0.55 8.24 7.83 2zluB1 VAL 54 HA 0.02 0.08 0.46 -0.75 4.13 3.94 2zluB1 VAL 54 HB -0.01 0.02 0.06 -0.04 2.12 2.15 2zluB1 VAL 54 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 2zluB1 VAL 54 HG23 0.01 0.01 -0.13 -0.04 0.95 0.79 2zluB1 MET 55 H -0.01 0.57 -0.02 -0.55 8.47 8.47 2zluB1 MET 55 HA -0.01 0.03 0.24 -0.75 4.52 4.03 2zluB1 MET 55 HB2 -0.01 0.02 0.06 -0.04 2.15 2.18 2zluB1 MET 55 HB3 -0.02 -0.05 0.07 -0.04 2.03 2.00 2zluB1 MET 55 HG2 -0.02 0.35 0.14 -0.04 2.63 3.06 2zluB1 MET 55 HG3 -0.02 -0.07 -0.02 -0.04 2.56 2.41 2zluB1 MET 55 HE3 -0.02 0.02 0.01 -0.04 2.10 2.07 2zluB1 GLY 56 H -0.00 0.30 -0.44 -0.55 8.43 7.74 2zluB1 GLY 56 HA2 -0.01 0.09 0.63 -0.51 4.01 4.21 2zluB1 GLY 56 HA3 -0.01 -0.02 0.27 -0.51 4.01 3.74 2zluB1 ASN 57 H 0.00 0.42 -0.22 -0.55 8.53 8.18 2zluB1 ASN 57 HA -0.01 0.09 0.59 -0.75 4.76 4.67 2zluB1 ASN 57 HB2 0.02 0.32 0.25 -0.04 2.88 3.42 2zluB1 ASN 57 HB3 0.02 0.04 0.26 -0.04 2.79 3.07 2zluB1 ASN 57 HD21 0.07 0.55 0.13 -0.04 7.03 7.73 2zluB1 ASN 57 HD22 0.05 0.14 0.02 -0.04 7.74 7.91 2zluB1 PRO 58 HA -0.04 0.07 0.38 -0.51 4.44 4.34 2zluB1 PRO 58 HB2 -0.06 0.02 -0.04 -0.04 2.28 2.16 2zluB1 PRO 58 HB3 -0.04 0.03 0.12 -0.04 2.02 2.09 2zluB1 PRO 58 HG2 -0.04 0.03 0.12 -0.04 2.03 2.11 2zluB1 PRO 58 HG3 -0.03 0.08 0.15 -0.04 2.03 2.19 2zluB1 PRO 58 HD2 -0.04 0.08 0.28 -0.04 3.68 3.96 2zluB1 PRO 58 HD3 -0.02 0.31 0.38 -0.04 3.65 4.28 2zluB1 LYS 59 H -0.15 0.20 -0.12 -0.55 8.42 7.80 2zluB1 LYS 59 HA -0.30 0.08 0.54 -0.75 4.32 3.89 2zluB1 LYS 59 HB2 -0.60 0.08 0.08 -0.04 1.87 1.40 2zluB1 LYS 59 HB3 -1.62 0.01 0.02 -0.04 1.79 0.16 2zluB1 LYS 59 HG2 -0.20 -0.06 0.04 -0.04 1.46 1.20 2zluB1 LYS 59 HG3 -0.27 0.11 0.05 -0.04 1.46 1.31 2zluB1 LYS 59 HD2 -0.37 0.01 0.00 -0.04 1.69 1.28 2zluB1 LYS 59 HD3 -0.21 -0.04 -0.02 -0.04 1.68 1.36 2zluB1 LYS 59 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.85 2zluB1 LYS 59 HE3 -0.08 -0.02 -0.02 -0.04 2.99 2.83 2zluB1 VAL 60 H -0.08 0.19 -0.27 -0.55 8.24 7.53 2zluB1 VAL 60 HA 0.17 0.03 0.42 -0.75 4.13 4.00 2zluB1 VAL 60 HB 0.02 0.27 0.16 -0.04 2.12 2.53 2zluB1 VAL 60 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 2zluB1 VAL 60 HG23 0.14 -0.01 0.00 -0.04 0.95 1.04 2zluB1 LYS 61 H -0.02 0.48 -0.06 -0.55 8.42 8.26 2zluB1 LYS 61 HA 0.01 -0.03 0.45 -0.75 4.32 3.99 2zluB1 LYS 61 HB2 -0.02 0.06 0.11 -0.04 1.87 1.99 2zluB1 LYS 61 HB3 -0.01 -0.06 0.01 -0.04 1.79 1.69 2zluB1 LYS 61 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.39 2zluB1 LYS 61 HG3 -0.01 0.20 -0.05 -0.04 1.46 1.56 2zluB1 LYS 61 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 2zluB1 LYS 61 HD3 -0.01 -0.08 -0.03 -0.04 1.68 1.51 2zluB1 LYS 61 HE2 -0.01 -0.07 -0.02 -0.04 2.99 2.85 2zluB1 LYS 61 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 2zluB1 ALA 62 H -0.03 0.54 -0.18 -0.55 8.40 8.19 2zluB1 ALA 62 HA 0.01 -0.01 0.37 -0.75 4.34 3.95 2zluB1 ALA 62 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 2zluB1 HIS 63 H 0.12 0.63 -0.14 -0.55 8.41 8.48 2zluB1 HIS 63 HA 0.13 0.03 0.62 -0.75 4.63 4.65 2zluB1 HIS 63 HB2 0.29 0.04 0.10 -0.04 3.26 3.66 2zluB1 HIS 63 HB3 0.26 0.08 0.10 -0.04 3.20 3.59 2zluB1 HIS 63 HD2 0.25 -0.01 0.02 -0.04 6.97 7.19 2zluB1 HIS 63 HE1 0.41 0.01 -0.06 -0.04 7.75 8.06 2zluB1 GLY 64 H 0.11 0.74 -0.13 -0.55 8.43 8.61 2zluB1 GLY 64 HA2 0.04 -0.01 0.39 -0.51 4.01 3.93 2zluB1 GLY 64 HA3 0.04 0.11 -0.13 -0.51 4.01 3.51 2zluB1 LYS 65 H 0.03 0.67 -0.10 -0.55 8.42 8.46 2zluB1 LYS 65 HA 0.05 0.12 0.46 -0.75 4.32 4.20 2zluB1 LYS 65 HB2 0.02 -0.01 0.10 -0.04 1.87 1.94 2zluB1 LYS 65 HB3 0.02 0.17 0.11 -0.04 1.79 2.06 2zluB1 LYS 65 HG2 0.03 0.03 -0.27 -0.04 1.46 1.20 2zluB1 LYS 65 HG3 0.05 -0.13 -0.15 -0.04 1.46 1.19 2zluB1 LYS 65 HD2 0.00 -0.06 -0.03 -0.04 1.69 1.56 2zluB1 LYS 65 HD3 -0.00 0.06 -0.03 -0.04 1.68 1.67 2zluB1 LYS 65 HE2 -0.02 0.04 -0.04 -0.04 2.99 2.92 2zluB1 LYS 65 HE3 0.02 -0.06 -0.05 -0.04 2.99 2.86 2zluB1 LYS 66 H 0.01 0.43 -0.29 -0.55 8.42 8.02 2zluB1 LYS 66 HA 0.08 0.00 0.47 -0.75 4.32 4.11 2zluB1 LYS 66 HB2 -0.09 0.14 0.14 -0.04 1.87 2.02 2zluB1 LYS 66 HB3 0.04 -0.05 0.04 -0.04 1.79 1.78 2zluB1 LYS 66 HG2 0.04 0.33 0.14 -0.04 1.46 1.94 2zluB1 LYS 66 HG3 0.07 -0.04 0.03 -0.04 1.46 1.47 2zluB1 LYS 66 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 2zluB1 LYS 66 HD3 0.01 -0.08 -0.11 -0.04 1.68 1.45 2zluB1 LYS 66 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2zluB1 LYS 66 HE3 -0.03 -0.05 -0.04 -0.04 2.99 2.83 2zluB1 VAL 67 H -0.06 0.58 -0.09 -0.55 8.24 8.13 2zluB1 VAL 67 HA 0.12 0.03 0.51 -0.75 4.13 4.03 2zluB1 VAL 67 HB 0.09 0.15 0.19 -0.04 2.12 2.51 2zluB1 VAL 67 HG13 0.30 -0.03 -0.12 -0.04 0.97 1.08 2zluB1 VAL 67 HG23 -0.06 0.05 0.01 -0.04 0.95 0.91 2zluB1 LEU 68 H 0.15 0.61 -0.08 -0.55 8.37 8.50 2zluB1 LEU 68 HA 0.40 0.00 0.36 -0.75 4.35 4.36 2zluB1 LEU 68 HB2 0.13 0.20 0.24 -0.04 1.64 2.17 2zluB1 LEU 68 HB3 0.21 -0.08 0.02 -0.04 1.64 1.75 2zluB1 LEU 68 HG 0.01 -0.07 -0.06 -0.04 1.64 1.47 2zluB1 LEU 68 HD13 0.18 -0.01 -0.04 -0.04 0.93 1.01 2zluB1 LEU 68 HD23 0.06 0.03 -0.08 -0.04 0.89 0.85 2zluB1 HIS 69 H 0.28 0.53 -0.22 -0.55 8.41 8.46 2zluB1 HIS 69 HA 0.25 0.00 0.49 -0.75 4.63 4.62 2zluB1 HIS 69 HB2 0.11 0.07 0.11 -0.04 3.26 3.51 2zluB1 HIS 69 HB3 0.10 0.11 0.12 -0.04 3.20 3.49 2zluB1 HIS 69 HD2 0.06 0.02 -0.13 -0.04 6.97 6.88 2zluB1 HIS 69 HE1 0.08 -0.00 -0.01 -0.04 7.75 7.78 2zluB1 SER 70 H 0.23 0.48 -0.21 -0.55 8.46 8.41 2zluB1 SER 70 HA 0.01 0.01 0.47 -0.75 4.49 4.23 2zluB1 SER 70 HB2 0.13 0.05 0.15 -0.04 3.95 4.24 2zluB1 SER 70 HB3 0.17 0.20 0.21 -0.04 3.93 4.47 2zluB1 PHE 71 H 0.37 0.54 -0.10 -0.55 8.34 8.60 2zluB1 PHE 71 HA 0.13 0.01 0.49 -0.75 4.62 4.50 2zluB1 PHE 71 HB2 0.21 0.07 0.17 -0.04 3.15 3.56 2zluB1 PHE 71 HB3 0.04 -0.01 -0.08 -0.04 3.06 2.96 2zluB1 PHE 71 HD2 0.03 0.04 -0.08 -0.04 7.28 7.22 2zluB1 PHE 71 HE2 0.01 -0.02 -0.07 -0.04 7.38 7.26 2zluB1 PHE 71 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.25 2zluB1 GLY 72 H 0.30 0.68 -0.09 -0.55 8.43 8.76 2zluB1 GLY 72 HA2 -0.95 -0.03 0.43 -0.51 4.01 2.95 2zluB1 GLY 72 HA3 0.15 0.10 0.29 -0.51 4.01 4.04 2zluB1 GLU 73 H -0.07 0.47 -0.27 -0.55 8.60 8.19 2zluB1 GLU 73 HA 0.08 0.01 0.48 -0.75 4.29 4.10 2zluB1 GLU 73 HB2 -0.17 0.21 0.15 -0.04 2.09 2.23 2zluB1 GLU 73 HB3 -0.18 -0.04 -0.04 -0.04 1.99 1.69 2zluB1 GLU 73 HG2 -0.14 0.05 0.03 -0.04 2.34 2.24 2zluB1 GLU 73 HG3 -0.09 -0.02 0.02 -0.04 2.34 2.20 2zluB1 GLY 74 H -0.03 0.43 -0.21 -0.55 8.43 8.08 2zluB1 GLY 74 HA2 0.05 0.03 0.36 -0.51 4.01 3.95 2zluB1 GLY 74 HA3 0.15 0.03 0.27 -0.51 4.01 3.94 2zluB1 VAL 75 H -0.31 0.51 -0.13 -0.55 8.24 7.76 2zluB1 VAL 75 HA -0.30 -0.02 0.34 -0.75 4.13 3.39 2zluB1 VAL 75 HB -1.06 0.16 0.14 -0.04 2.12 1.32 2zluB1 VAL 75 HG13 -0.60 -0.02 -0.11 -0.04 0.97 0.20 2zluB1 VAL 75 HG23 -0.78 0.04 -0.05 -0.04 0.95 0.11 2zluB1 HIS 76 H -0.25 0.45 -0.35 -0.55 8.41 7.72 2zluB1 HIS 76 HA -0.19 0.06 0.61 -0.75 4.63 4.35 2zluB1 HIS 76 HB2 -0.18 0.09 0.08 -0.04 3.26 3.21 2zluB1 HIS 76 HB3 -0.29 -0.07 0.15 -0.04 3.20 2.95 2zluB1 HIS 76 HD2 -0.07 -0.03 -0.02 -0.04 6.97 6.80 2zluB1 HIS 76 HE1 0.24 -0.01 -0.05 -0.04 7.75 7.89 2zluB1 HIS 77 H -0.03 0.44 -0.67 -0.55 8.41 7.60 2zluB1 HIS 77 HA -0.03 0.07 0.69 -0.75 4.63 4.60 2zluB1 HIS 77 HB2 -0.09 0.15 0.09 -0.04 3.26 3.38 2zluB1 HIS 77 HB3 -0.06 -0.16 0.13 -0.04 3.20 3.07 2zluB1 HIS 77 HD2 -0.04 -0.09 0.04 -0.04 6.97 6.84 2zluB1 HIS 77 HE1 -0.04 -0.05 -0.03 -0.04 7.75 7.59 2zluB1 LEU 78 H -0.05 0.20 -0.07 -0.55 8.37 7.90 2zluB1 LEU 78 HA -0.02 0.14 0.27 -0.75 4.35 3.98 2zluB1 LEU 78 HB2 -0.06 -0.07 0.08 -0.04 1.64 1.56 2zluB1 LEU 78 HB3 -0.06 0.04 0.05 -0.04 1.64 1.63 2zluB1 LEU 78 HG -0.12 0.28 0.11 -0.04 1.64 1.86 2zluB1 LEU 78 HD13 -0.12 -0.04 0.02 -0.04 0.93 0.75 2zluB1 LEU 78 HD23 -0.11 0.00 -0.04 -0.04 0.89 0.70 2zluB1 ASP 79 H -0.00 0.05 -0.26 -0.55 8.40 7.64 2zluB1 ASP 79 HA -0.01 0.22 0.73 -0.75 4.63 4.81 2zluB1 ASP 79 HB2 0.00 -0.00 0.01 -0.04 2.71 2.68 2zluB1 ASP 79 HB3 -0.01 0.00 0.11 -0.04 2.70 2.76 2zluB1 ASN 80 H 0.03 0.50 -0.33 -0.55 8.53 8.18 2zluB1 ASN 80 HA -0.02 0.15 0.86 -0.75 4.76 5.00 2zluB1 ASN 80 HB2 0.00 0.03 -0.16 -0.04 2.88 2.71 2zluB1 ASN 80 HB3 0.00 0.07 0.11 -0.04 2.79 2.93 2zluB1 ASN 80 HD21 -0.06 -0.00 0.01 -0.04 7.03 6.93 2zluB1 ASN 80 HD22 -0.05 0.06 0.01 -0.04 7.74 7.72 2zluB1 LEU 81 H 0.00 0.28 -0.13 -0.55 8.37 7.97 2zluB1 LEU 81 HA 0.10 0.13 0.42 -0.75 4.35 4.25 2zluB1 LEU 81 HB2 0.00 0.03 0.11 -0.04 1.64 1.74 2zluB1 LEU 81 HB3 0.03 0.02 -0.08 -0.04 1.64 1.57 2zluB1 LEU 81 HG 0.05 -0.05 -0.10 -0.04 1.64 1.49 2zluB1 LEU 81 HD13 0.07 0.01 -0.05 -0.04 0.93 0.92 2zluB1 LEU 81 HD23 -0.03 0.03 -0.01 -0.04 0.89 0.84 2zluB1 LYS 82 H -0.03 0.13 -0.10 -0.55 8.42 7.87 2zluB1 LYS 82 HA -0.03 0.12 0.32 -0.75 4.32 3.99 2zluB1 LYS 82 HB2 -0.13 -0.02 0.05 -0.04 1.87 1.73 2zluB1 LYS 82 HB3 -0.29 0.05 0.03 -0.04 1.79 1.54 2zluB1 LYS 82 HG2 -0.09 0.01 -0.00 -0.04 1.46 1.33 2zluB1 LYS 82 HG3 -0.09 -0.01 0.04 -0.04 1.46 1.36 2zluB1 LYS 82 HD2 -0.22 -0.01 -0.00 -0.04 1.69 1.42 2zluB1 LYS 82 HD3 -0.58 0.03 0.01 -0.04 1.68 1.10 2zluB1 LYS 82 HE2 -0.00 0.05 -0.13 -0.04 2.99 2.87 2zluB1 LYS 82 HE3 -0.03 -0.02 -0.04 -0.04 2.99 2.86 2zluB1 GLY 83 H -0.05 0.09 -0.25 -0.55 8.43 7.67 2zluB1 GLY 83 HA2 -0.06 0.07 0.55 -0.51 4.01 4.07 2zluB1 GLY 83 HA3 -0.07 0.05 0.28 -0.51 4.01 3.76 2zluB1 THR 84 H -0.09 0.50 -0.11 -0.55 8.28 8.03 2zluB1 THR 84 HA -0.27 0.01 0.45 -0.75 4.39 3.83 2zluB1 THR 84 HB -0.27 0.09 0.12 -0.04 4.32 4.22 2zluB1 THR 84 HG23 -0.65 -0.02 -0.15 -0.04 1.22 0.36 2zluB1 PHE 85 H 0.04 0.41 -0.30 -0.55 8.34 7.94 2zluB1 PHE 85 HA -0.08 0.11 0.80 -0.75 4.62 4.69 2zluB1 PHE 85 HB2 -0.12 0.12 -0.08 -0.04 3.15 3.03 2zluB1 PHE 85 HB3 -0.13 -0.09 0.01 -0.04 3.06 2.81 2zluB1 PHE 85 HD2 -0.16 0.09 -0.01 -0.04 7.28 7.17 2zluB1 PHE 85 HE2 -0.22 -0.04 -0.09 -0.04 7.38 6.99 2zluB1 PHE 85 HZ -0.32 0.03 -0.03 -0.04 7.32 6.95 2zluB1 ALA 86 H -0.01 0.34 -0.29 -0.55 8.40 7.90 2zluB1 ALA 86 HA 0.06 0.09 0.40 -0.75 4.34 4.13 2zluB1 ALA 86 HB3 -0.00 0.04 0.15 -0.04 1.41 1.56 2zluB1 ALA 87 H -0.01 0.19 -0.17 -0.55 8.40 7.86 2zluB1 ALA 87 HA 0.01 0.08 0.44 -0.75 4.34 4.12 2zluB1 ALA 87 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 2zluB1 LEU 88 H 0.05 0.12 -0.18 -0.55 8.37 7.82 2zluB1 LEU 88 HA 0.12 0.04 0.53 -0.75 4.35 4.28 2zluB1 LEU 88 HB2 0.20 0.06 0.12 -0.04 1.64 1.98 2zluB1 LEU 88 HB3 0.24 0.01 0.01 -0.04 1.64 1.86 2zluB1 LEU 88 HG 0.07 -0.05 0.02 -0.04 1.64 1.63 2zluB1 LEU 88 HD13 0.12 0.02 0.01 -0.04 0.93 1.03 2zluB1 LEU 88 HD23 0.17 -0.00 0.00 -0.04 0.89 1.02 2zluB1 SER 89 H 0.10 0.64 -0.15 -0.55 8.46 8.50 2zluB1 SER 89 HA 0.12 0.11 0.53 -0.75 4.49 4.49 2zluB1 SER 89 HB2 0.08 0.16 0.18 -0.04 3.95 4.33 2zluB1 SER 89 HB3 0.09 0.08 0.15 -0.04 3.93 4.21 2zluB1 GLU 90 H 0.04 0.43 -0.12 -0.55 8.60 8.40 2zluB1 GLU 90 HA -0.05 0.04 0.49 -0.75 4.29 4.01 2zluB1 GLU 90 HB2 -0.00 0.03 0.17 -0.04 2.09 2.25 2zluB1 GLU 90 HB3 0.00 0.19 0.24 -0.04 1.99 2.38 2zluB1 GLU 90 HG2 -0.03 -0.00 -0.15 -0.04 2.34 2.13 2zluB1 GLU 90 HG3 -0.04 -0.06 0.00 -0.04 2.34 2.21 2zluB1 LEU 91 H 0.01 0.49 -0.10 -0.55 8.37 8.22 2zluB1 LEU 91 HA -0.08 -0.03 0.45 -0.75 4.35 3.94 2zluB1 LEU 91 HB2 -0.05 0.01 0.13 -0.04 1.64 1.69 2zluB1 LEU 91 HB3 -0.08 0.15 0.18 -0.04 1.64 1.85 2zluB1 LEU 91 HG -0.28 -0.01 -0.24 -0.04 1.64 1.07 2zluB1 LEU 91 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.82 2zluB1 LEU 91 HD23 -0.16 -0.00 -0.03 -0.04 0.89 0.66 2zluB1 HIS 92 H 0.15 0.53 -0.16 -0.55 8.41 8.38 2zluB1 HIS 92 HA 0.05 -0.00 0.41 -0.75 4.63 4.33 2zluB1 HIS 92 HB2 0.24 0.16 0.15 -0.04 3.26 3.77 2zluB1 HIS 92 HB3 0.44 -0.06 0.03 -0.04 3.20 3.57 2zluB1 HIS 92 HD2 0.17 -0.03 -0.04 -0.04 6.97 7.03 2zluB1 HIS 92 HE1 0.05 -0.07 -0.01 -0.04 7.75 7.68 2zluB1 CYS 93 H -0.10 0.60 -0.07 -0.55 8.50 8.38 2zluB1 CYS 93 HA -0.38 0.03 0.56 -0.75 4.58 4.04 2zluB1 CYS 93 HB2 -1.76 -0.01 0.01 -0.04 2.97 1.16 2zluB1 CYS 93 HB3 -0.42 0.05 0.17 -0.04 2.97 2.73 2zluB1 ASP 94 H -0.19 0.60 0.16 -0.55 8.40 8.42 2zluB1 ASP 94 HA -0.17 0.03 0.26 -0.75 4.63 3.99 2zluB1 ASP 94 HB2 -0.10 0.10 0.16 -0.04 2.71 2.83 2zluB1 ASP 94 HB3 -0.07 -0.05 0.03 -0.04 2.70 2.57 2zluB1 LYS 95 H -0.18 0.27 -0.00 -0.55 8.42 7.96 2zluB1 LYS 95 HA -0.13 0.11 0.62 -0.75 4.32 4.16 2zluB1 LYS 95 HB2 -0.08 -0.09 0.09 -0.04 1.87 1.75 2zluB1 LYS 95 HB3 -0.10 0.14 0.14 -0.04 1.79 1.93 2zluB1 LYS 95 HG2 -0.03 0.03 0.03 -0.04 1.46 1.45 2zluB1 LYS 95 HG3 -0.03 -0.06 0.02 -0.04 1.46 1.36 2zluB1 LYS 95 HD2 -0.03 -0.05 -0.01 -0.04 1.69 1.55 2zluB1 LYS 95 HD3 -0.05 0.04 -0.08 -0.04 1.68 1.55 2zluB1 LYS 95 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 2zluB1 LYS 95 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 2zluB1 LEU 96 H -0.17 0.29 -0.05 -0.55 8.37 7.89 2zluB1 LEU 96 HA 0.05 0.13 0.64 -0.75 4.35 4.41 2zluB1 LEU 96 HB2 -0.00 0.06 0.17 -0.04 1.64 1.83 2zluB1 LEU 96 HB3 0.05 -0.06 0.05 -0.04 1.64 1.64 2zluB1 LEU 96 HG -0.13 0.11 -0.07 -0.04 1.64 1.51 2zluB1 LEU 96 HD13 -0.26 -0.03 -0.09 -0.04 0.93 0.51 2zluB1 LEU 96 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.71 2zluB1 HIS 97 H -0.22 0.25 -0.08 -0.55 8.41 7.82 2zluB1 HIS 97 HA 0.12 0.11 0.39 -0.75 4.63 4.48 2zluB1 HIS 97 HB2 0.14 0.10 0.08 -0.04 3.26 3.54 2zluB1 HIS 97 HB3 0.11 -0.12 0.15 -0.04 3.20 3.29 2zluB1 HIS 97 HD2 0.04 0.04 -0.30 -0.04 6.97 6.72 2zluB1 HIS 97 HE1 0.00 -0.10 0.04 -0.04 7.75 7.65 2zluB1 VAL 98 H 0.19 0.42 -0.02 -0.55 8.24 8.29 2zluB1 VAL 98 HA -0.09 0.07 0.56 -0.75 4.13 3.93 2zluB1 VAL 98 HB 0.15 -0.03 -0.02 -0.04 2.12 2.19 2zluB1 VAL 98 HG13 -0.40 0.02 -0.18 -0.04 0.97 0.37 2zluB1 VAL 98 HG23 -0.30 0.01 -0.08 -0.04 0.95 0.53 2zluB1 ASP 99 H 0.03 0.13 0.15 -0.55 8.40 8.16 2zluB1 ASP 99 HA -0.08 0.18 0.51 -0.75 4.63 4.49 2zluB1 ASP 99 HB2 0.00 0.11 0.14 -0.04 2.71 2.92 2zluB1 ASP 99 HB3 -0.07 -0.10 0.13 -0.04 2.70 2.62 2zluB1 PRO 100 HA -1.33 0.10 0.39 -0.51 4.44 3.08 2zluB1 PRO 100 HB2 -0.26 -0.01 0.00 -0.04 2.28 1.97 2zluB1 PRO 100 HB3 -0.28 0.08 0.10 -0.04 2.02 1.89 2zluB1 PRO 100 HG2 -0.45 0.06 0.10 -0.04 2.03 1.70 2zluB1 PRO 100 HG3 -1.49 0.14 0.11 -0.04 2.03 0.76 2zluB1 PRO 100 HD2 -0.25 0.04 0.22 -0.04 3.68 3.65 2zluB1 PRO 100 HD3 -0.33 0.28 0.28 -0.04 3.65 3.84 2zluB1 GLU 101 H -0.23 0.14 -0.31 -0.55 8.60 7.66 2zluB1 GLU 101 HA -0.10 0.07 0.42 -0.75 4.29 3.93 2zluB1 GLU 101 HB2 -0.10 0.02 0.07 -0.04 2.09 2.03 2zluB1 GLU 101 HB3 -0.07 0.04 -0.06 -0.04 1.99 1.86 2zluB1 GLU 101 HG2 -0.05 0.01 0.05 -0.04 2.34 2.30 2zluB1 GLU 101 HG3 -0.06 0.04 0.00 -0.04 2.34 2.29 2zluB1 ASN 102 H -0.27 0.44 -0.32 -0.55 8.53 7.84 2zluB1 ASN 102 HA -0.04 0.02 0.48 -0.75 4.76 4.46 2zluB1 ASN 102 HB2 -0.28 0.22 0.05 -0.04 2.88 2.82 2zluB1 ASN 102 HB3 -0.04 -0.01 0.04 -0.04 2.79 2.73 2zluB1 ASN 102 HD21 0.19 -0.01 0.03 -0.04 7.03 7.20 2zluB1 ASN 102 HD22 -0.09 0.15 0.11 -0.04 7.74 7.86 2zluB1 PHE 103 H -0.49 0.36 -0.30 -0.55 8.34 7.36 2zluB1 PHE 103 HA -0.03 0.05 0.50 -0.75 4.62 4.39 2zluB1 PHE 103 HB2 -0.10 0.12 0.08 -0.04 3.15 3.21 2zluB1 PHE 103 HB3 -0.11 -0.04 0.03 -0.04 3.06 2.89 2zluB1 PHE 103 HD2 -0.13 0.02 -0.06 -0.04 7.28 7.07 2zluB1 PHE 103 HE2 -0.16 0.03 -0.15 -0.04 7.38 7.06 2zluB1 PHE 103 HZ 0.18 0.02 -0.11 -0.04 7.32 7.36 2zluB1 ARG 104 H 0.03 0.31 -0.16 -0.55 8.46 8.09 2zluB1 ARG 104 HA 0.07 0.06 0.53 -0.75 4.34 4.25 2zluB1 ARG 104 HB2 0.02 0.01 0.08 -0.04 1.90 1.97 2zluB1 ARG 104 HB3 -0.01 0.15 0.13 -0.04 1.80 2.03 2zluB1 ARG 104 HG2 0.02 -0.00 -0.23 -0.04 1.67 1.41 2zluB1 ARG 104 HG3 0.04 -0.04 0.03 -0.04 1.67 1.65 2zluB1 ARG 104 HD2 0.02 0.01 -0.01 -0.04 3.22 3.19 2zluB1 ARG 104 HD3 0.01 0.01 -0.02 -0.04 3.22 3.17 2zluB1 LEU 105 H -0.02 0.39 -0.15 -0.55 8.37 8.04 2zluB1 LEU 105 HA -0.07 0.03 0.42 -0.75 4.35 3.97 2zluB1 LEU 105 HB2 -0.12 0.10 0.18 -0.04 1.64 1.76 2zluB1 LEU 105 HB3 -0.41 -0.00 0.00 -0.04 1.64 1.19 2zluB1 LEU 105 HG -0.10 0.13 0.00 -0.04 1.64 1.64 2zluB1 LEU 105 HD13 -0.31 -0.01 -0.03 -0.04 0.93 0.55 2zluB1 LEU 105 HD23 -0.26 -0.01 -0.03 -0.04 0.89 0.55 2zluB1 LEU 106 H 0.06 0.60 -0.08 -0.55 8.37 8.41 2zluB1 LEU 106 HA 0.08 0.02 0.38 -0.75 4.35 4.07 2zluB1 LEU 106 HB2 0.13 0.04 0.09 -0.04 1.64 1.86 2zluB1 LEU 106 HB3 0.18 0.09 0.09 -0.04 1.64 1.96 2zluB1 LEU 106 HG 0.19 -0.02 -0.24 -0.04 1.64 1.54 2zluB1 LEU 106 HD13 0.09 -0.03 -0.06 -0.04 0.93 0.89 2zluB1 LEU 106 HD23 0.21 0.00 -0.06 -0.04 0.89 1.00 2zluB1 GLY 107 H 0.14 0.50 -0.25 -0.55 8.43 8.27 2zluB1 GLY 107 HA2 0.13 -0.01 0.46 -0.51 4.01 4.07 2zluB1 GLY 107 HA3 0.15 0.10 0.29 -0.51 4.01 4.04 2zluB1 ASN 108 H 0.07 0.65 -0.12 -0.55 8.53 8.58 2zluB1 ASN 108 HA 0.07 0.00 0.59 -0.75 4.76 4.67 2zluB1 ASN 108 HB2 0.06 0.13 0.14 -0.04 2.88 3.18 2zluB1 ASN 108 HB3 0.08 -0.05 -0.03 -0.04 2.79 2.74 2zluB1 ASN 108 HD21 0.05 -0.04 -0.03 -0.04 7.03 6.97 2zluB1 ASN 108 HD22 0.05 -0.01 -0.04 -0.04 7.74 7.71 2zluB1 VAL 109 H 0.08 0.67 -0.05 -0.55 8.24 8.38 2zluB1 VAL 109 HA 0.06 0.00 0.54 -0.75 4.13 3.98 2zluB1 VAL 109 HB 0.07 0.11 0.14 -0.04 2.12 2.41 2zluB1 VAL 109 HG13 0.03 -0.01 -0.09 -0.04 0.97 0.85 2zluB1 VAL 109 HG23 0.19 0.04 -0.02 -0.04 0.95 1.12 2zluB1 LEU 110 H 0.00 0.62 -0.19 -0.55 8.37 8.26 2zluB1 LEU 110 HA -0.07 -0.02 0.42 -0.75 4.35 3.93 2zluB1 LEU 110 HB2 -0.16 0.01 0.07 -0.04 1.64 1.51 2zluB1 LEU 110 HB3 -0.13 0.22 0.17 -0.04 1.64 1.86 2zluB1 LEU 110 HG -0.13 -0.01 -0.28 -0.04 1.64 1.18 2zluB1 LEU 110 HD13 -0.12 -0.03 -0.03 -0.04 0.93 0.71 2zluB1 LEU 110 HD23 -0.76 -0.00 -0.05 -0.04 0.89 0.03 2zluB1 VAL 111 H 0.01 0.48 -0.18 -0.55 8.24 7.99 2zluB1 VAL 111 HA -0.07 -0.01 0.48 -0.75 4.13 3.78 2zluB1 VAL 111 HB 0.08 0.14 0.18 -0.04 2.12 2.48 2zluB1 VAL 111 HG13 0.23 -0.02 -0.10 -0.04 0.97 1.04 2zluB1 VAL 111 HG23 0.16 0.03 -0.03 -0.04 0.95 1.07 2zluB1 VAL 112 H -0.00 0.48 -0.25 -0.55 8.24 7.92 2zluB1 VAL 112 HA -0.02 -0.00 0.36 -0.75 4.13 3.71 2zluB1 VAL 112 HB 0.00 0.16 0.18 -0.04 2.12 2.42 2zluB1 VAL 112 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 2zluB1 VAL 112 HG23 0.04 0.04 0.03 -0.04 0.95 1.02 2zluB1 VAL 113 H -0.06 0.51 -0.18 -0.55 8.24 7.97 2zluB1 VAL 113 HA -0.02 0.02 0.50 -0.75 4.13 3.87 2zluB1 VAL 113 HB -0.07 0.09 0.14 -0.04 2.12 2.24 2zluB1 VAL 113 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.83 2zluB1 VAL 113 HG23 -0.02 0.05 -0.05 -0.04 0.95 0.89 2zluB1 LEU 114 H -0.19 0.67 -0.03 -0.55 8.37 8.28 2zluB1 LEU 114 HA -0.09 -0.01 0.57 -0.75 4.35 4.05 2zluB1 LEU 114 HB2 -0.70 0.14 0.14 -0.04 1.64 1.17 2zluB1 LEU 114 HB3 -0.74 -0.05 -0.05 -0.04 1.64 0.75 2zluB1 LEU 114 HG -0.20 0.16 0.06 -0.04 1.64 1.62 2zluB1 LEU 114 HD13 -0.28 -0.02 -0.08 -0.04 0.93 0.51 2zluB1 LEU 114 HD23 -0.13 -0.02 -0.04 -0.04 0.89 0.66 2zluB1 ALA 115 H -0.49 0.63 -0.16 -0.55 8.40 7.84 2zluB1 ALA 115 HA -0.23 0.01 0.48 -0.75 4.34 3.84 2zluB1 ALA 115 HB3 -0.03 0.04 0.10 -0.04 1.41 1.48 2zluB1 ARG 116 H -0.10 0.47 -0.14 -0.55 8.46 8.14 2zluB1 ARG 116 HA -0.09 0.00 0.49 -0.75 4.34 3.99 2zluB1 ARG 116 HB2 -0.09 0.08 0.15 -0.04 1.90 2.01 2zluB1 ARG 116 HB3 -0.15 0.06 0.10 -0.04 1.80 1.77 2zluB1 ARG 116 HG2 -0.19 -0.01 -0.00 -0.04 1.67 1.42 2zluB1 ARG 116 HG3 -0.10 -0.04 0.04 -0.04 1.67 1.54 2zluB1 ARG 116 HD2 -0.11 -0.04 -0.01 -0.04 3.22 3.02 2zluB1 ARG 116 HD3 -0.09 -0.00 -0.01 -0.04 3.22 3.07 2zluB1 HIS 117 H -0.04 0.52 -0.11 -0.55 8.41 8.24 2zluB1 HIS 117 HA -0.26 0.05 0.51 -0.75 4.63 4.17 2zluB1 HIS 117 HB2 -0.46 0.06 0.14 -0.04 3.26 2.97 2zluB1 HIS 117 HB3 -0.77 -0.04 0.03 -0.04 3.20 2.37 2zluB1 HIS 117 HD2 -0.17 0.29 0.01 -0.04 6.97 7.06 2zluB1 HIS 117 HE1 -0.13 -0.04 -0.06 -0.04 7.75 7.47 2zluB1 PHE 118 H 0.00 0.40 -0.19 -0.55 8.34 8.00 2zluB1 PHE 118 HA 0.01 0.17 0.73 -0.75 4.62 4.79 2zluB1 PHE 118 HB2 0.01 0.14 -0.00 -0.04 3.15 3.26 2zluB1 PHE 118 HB3 0.08 -0.14 -0.07 -0.04 3.06 2.90 2zluB1 PHE 118 HD2 -0.09 0.07 0.01 -0.04 7.28 7.23 2zluB1 PHE 118 HE2 -0.13 -0.03 -0.06 -0.04 7.38 7.11 2zluB1 PHE 118 HZ -0.16 0.07 -0.33 -0.04 7.32 6.87 2zluB1 GLY 119 H 0.05 0.41 -0.09 -0.55 8.43 8.25 2zluB1 GLY 119 HA2 0.05 0.15 0.35 -0.51 4.01 4.05 2zluB1 GLY 119 HA3 0.05 -0.04 0.36 -0.51 4.01 3.86 2zluB1 LYS 120 H 0.06 0.14 0.20 -0.55 8.42 8.27 2zluB1 LYS 120 HA 0.07 0.09 0.17 -0.75 4.32 3.90 2zluB1 LYS 120 HB2 0.04 0.02 0.10 -0.04 1.87 1.99 2zluB1 LYS 120 HB3 0.04 -0.01 0.06 -0.04 1.79 1.84 2zluB1 LYS 120 HG2 0.03 0.00 0.03 -0.04 1.46 1.49 2zluB1 LYS 120 HG3 0.04 -0.02 0.07 -0.04 1.46 1.50 2zluB1 LYS 120 HD2 0.02 0.02 0.05 -0.04 1.69 1.73 2zluB1 LYS 120 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 2zluB1 LYS 120 HE2 0.02 0.01 0.02 -0.04 2.99 2.99 2zluB1 LYS 120 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 2zluB1 ASP 121 H 0.12 0.36 -0.23 -0.55 8.40 8.10 2zluB1 ASP 121 HA 0.06 0.00 0.51 -0.75 4.63 4.45 2zluB1 ASP 121 HB2 0.21 0.25 0.04 -0.04 2.71 3.16 2zluB1 ASP 121 HB3 0.09 -0.06 0.04 -0.04 2.70 2.73 2zluB1 PHE 122 H 0.24 0.68 -0.54 -0.55 8.34 8.16 2zluB1 PHE 122 HA -0.00 0.01 0.56 -0.75 4.62 4.43 2zluB1 PHE 122 HB2 0.11 -0.02 -0.08 -0.04 3.15 3.12 2zluB1 PHE 122 HB3 0.05 0.09 0.15 -0.04 3.06 3.31 2zluB1 PHE 122 HD2 -0.06 0.02 -0.08 -0.04 7.28 7.12 2zluB1 PHE 122 HE2 -0.24 -0.01 -0.08 -0.04 7.38 7.02 2zluB1 PHE 122 HZ -0.05 -0.02 -0.03 -0.04 7.32 7.17 2zluB1 THR 123 H -0.10 0.29 -0.12 -0.55 8.28 7.81 2zluB1 THR 123 HA -0.02 0.22 0.35 -0.75 4.39 4.18 2zluB1 THR 123 HB -0.04 -0.02 0.14 -0.04 4.32 4.36 2zluB1 THR 123 HG23 -0.01 0.10 0.05 -0.04 1.22 1.31 2zluB1 PRO 124 HA -0.04 0.12 0.48 -0.51 4.44 4.49 2zluB1 PRO 124 HB2 -0.02 -0.01 0.05 -0.04 2.28 2.26 2zluB1 PRO 124 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 2zluB1 PRO 124 HG2 -0.00 0.05 0.09 -0.04 2.03 2.13 2zluB1 PRO 124 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 2zluB1 PRO 124 HD2 -0.02 0.07 0.23 -0.04 3.68 3.91 2zluB1 PRO 124 HD3 -0.00 0.24 0.21 -0.04 3.65 4.05 2zluB1 GLU 125 H -0.06 0.14 -0.17 -0.55 8.60 7.96 2zluB1 GLU 125 HA -0.04 0.11 0.45 -0.75 4.29 4.06 2zluB1 GLU 125 HB2 -0.05 -0.01 0.06 -0.04 2.09 2.05 2zluB1 GLU 125 HB3 -0.04 0.01 -0.02 -0.04 1.99 1.90 2zluB1 GLU 125 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 2zluB1 GLU 125 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 2zluB1 LEU 126 H -0.14 0.09 -0.22 -0.55 8.37 7.56 2zluB1 LEU 126 HA -0.07 0.04 0.49 -0.75 4.35 4.06 2zluB1 LEU 126 HB2 -0.11 -0.02 0.10 -0.04 1.64 1.57 2zluB1 LEU 126 HB3 -0.37 0.07 0.08 -0.04 1.64 1.38 2zluB1 LEU 126 HG -0.09 0.00 -0.15 -0.04 1.64 1.36 2zluB1 LEU 126 HD13 0.10 -0.01 -0.07 -0.04 0.93 0.91 2zluB1 LEU 126 HD23 -0.03 0.03 0.02 -0.04 0.89 0.88 2zluB1 GLN 127 H -0.44 0.66 -0.16 -0.55 8.47 7.98 2zluB1 GLN 127 HA -0.20 0.03 0.48 -0.75 4.36 3.92 2zluB1 GLN 127 HB2 -0.23 0.07 -0.00 -0.04 2.15 1.94 2zluB1 GLN 127 HB3 -0.12 0.08 0.07 -0.04 2.02 2.01 2zluB1 GLN 127 HG2 0.06 0.00 -0.25 -0.04 2.40 2.17 2zluB1 GLN 127 HG3 0.20 -0.07 -0.03 -0.04 2.39 2.45 2zluB1 GLN 127 HE21 0.12 0.01 -0.06 -0.04 6.97 7.00 2zluB1 GLN 127 HE22 0.13 -0.04 -0.07 -0.04 7.69 7.67 2zluB1 ALA 128 H -0.06 0.43 -0.33 -0.55 8.40 7.89 2zluB1 ALA 128 HA 0.02 0.01 0.32 -0.75 4.34 3.93 2zluB1 ALA 128 HB3 -0.02 0.04 0.13 -0.04 1.41 1.52 2zluB1 SER 129 H -0.03 0.38 -0.23 -0.55 8.46 8.03 2zluB1 SER 129 HA -0.05 0.01 0.45 -0.75 4.49 4.15 2zluB1 SER 129 HB2 -0.06 0.14 0.16 -0.04 3.95 4.14 2zluB1 SER 129 HB3 -0.13 -0.04 0.03 -0.04 3.93 3.75 2zluB1 TYR 130 H 0.15 0.57 -0.08 -0.55 8.29 8.38 2zluB1 TYR 130 HA 0.06 -0.04 0.45 -0.75 4.56 4.28 2zluB1 TYR 130 HB2 0.17 0.09 0.17 -0.04 3.06 3.45 2zluB1 TYR 130 HB3 0.21 -0.03 0.01 -0.04 2.98 3.13 2zluB1 TYR 130 HD2 0.10 0.08 -0.00 -0.04 7.15 7.28 2zluB1 TYR 130 HE2 0.18 0.00 -0.02 -0.04 6.85 6.98 2zluB1 GLN 131 H 0.12 0.66 -0.21 -0.55 8.47 8.49 2zluB1 GLN 131 HA 0.11 -0.01 0.46 -0.75 4.36 4.17 2zluB1 GLN 131 HB2 0.05 0.13 0.11 -0.04 2.15 2.40 2zluB1 GLN 131 HB3 0.06 -0.06 0.01 -0.04 2.02 1.99 2zluB1 GLN 131 HG2 0.11 0.25 -0.06 -0.04 2.40 2.66 2zluB1 GLN 131 HG3 0.07 -0.05 -0.06 -0.04 2.39 2.31 2zluB1 GLN 131 HE21 0.08 -0.02 -0.03 -0.04 6.97 6.97 2zluB1 GLN 131 HE22 0.08 -0.01 0.03 -0.04 7.69 7.75 2zluB1 LYS 132 H 0.01 0.43 -0.13 -0.55 8.42 8.18 2zluB1 LYS 132 HA 0.00 -0.00 0.52 -0.75 4.32 4.09 2zluB1 LYS 132 HB2 -0.05 0.18 0.17 -0.04 1.87 2.14 2zluB1 LYS 132 HB3 -0.03 -0.00 0.00 -0.04 1.79 1.72 2zluB1 LYS 132 HG2 -0.01 -0.06 0.06 -0.04 1.46 1.40 2zluB1 LYS 132 HG3 -0.01 0.22 0.14 -0.04 1.46 1.77 2zluB1 LYS 132 HD2 -0.04 -0.04 0.04 -0.04 1.69 1.60 2zluB1 LYS 132 HD3 -0.03 0.05 0.03 -0.04 1.68 1.69 2zluB1 LYS 132 HE2 -0.02 0.03 -0.04 -0.04 2.99 2.92 2zluB1 LYS 132 HE3 -0.02 -0.11 0.02 -0.04 2.99 2.83 2zluB1 VAL 133 H -0.05 0.40 -0.09 -0.55 8.24 7.94 2zluB1 VAL 133 HA -0.05 0.10 0.41 -0.75 4.13 3.84 2zluB1 VAL 133 HB -0.06 0.07 0.14 -0.04 2.12 2.24 2zluB1 VAL 133 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.74 2zluB1 VAL 133 HG23 -0.26 0.04 -0.01 -0.04 0.95 0.68 2zluB1 VAL 134 H 0.10 0.70 -0.05 -0.55 8.24 8.44 2zluB1 VAL 134 HA 0.25 -0.03 0.40 -0.75 4.13 3.99 2zluB1 VAL 134 HB 0.14 0.22 0.19 -0.04 2.12 2.63 2zluB1 VAL 134 HG13 0.11 -0.01 -0.16 -0.04 0.97 0.86 2zluB1 VAL 134 HG23 0.18 0.00 0.04 -0.04 0.95 1.14 2zluB1 ALA 135 H 0.04 0.60 -0.21 -0.55 8.40 8.29 2zluB1 ALA 135 HA 0.02 -0.03 0.43 -0.75 4.34 4.01 2zluB1 ALA 135 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2zluB1 GLY 136 H -0.02 0.57 -0.15 -0.55 8.43 8.28 2zluB1 GLY 136 HA2 -0.04 -0.04 0.49 -0.51 4.01 3.91 2zluB1 GLY 136 HA3 -0.05 0.15 0.35 -0.51 4.01 3.95 2zluB1 VAL 137 H -0.10 0.67 -0.07 -0.55 8.24 8.20 2zluB1 VAL 137 HA -0.52 -0.00 0.42 -0.75 4.13 3.27 2zluB1 VAL 137 HB -0.24 0.10 0.13 -0.04 2.12 2.07 2zluB1 VAL 137 HG13 -1.28 -0.02 -0.14 -0.04 0.97 -0.50 2zluB1 VAL 137 HG23 -0.26 0.04 -0.01 -0.04 0.95 0.68 2zluB1 ALA 138 H -0.11 0.65 -0.06 -0.55 8.40 8.34 2zluB1 ALA 138 HA -0.16 -0.02 0.35 -0.75 4.34 3.75 2zluB1 ALA 138 HB3 0.04 0.03 -0.03 -0.04 1.41 1.41 2zluB1 ASN 139 H -0.06 0.60 -0.24 -0.55 8.53 8.29 2zluB1 ASN 139 HA 0.00 0.01 0.52 -0.75 4.76 4.54 2zluB1 ASN 139 HB2 -0.03 0.13 0.17 -0.04 2.88 3.10 2zluB1 ASN 139 HB3 0.00 -0.06 0.03 -0.04 2.79 2.72 2zluB1 ASN 139 HD21 -0.00 -0.08 -0.03 -0.04 7.03 6.88 2zluB1 ASN 139 HD22 -0.01 -0.01 -0.05 -0.04 7.74 7.62 2zluB1 ALA 140 H -0.15 0.55 -0.16 -0.55 8.40 8.10 2zluB1 ALA 140 HA -0.03 -0.00 0.43 -0.75 4.34 3.98 2zluB1 ALA 140 HB3 -0.11 0.02 -0.06 -0.04 1.41 1.22 2zluB1 LEU 141 H -0.30 0.49 -0.19 -0.55 8.37 7.82 2zluB1 LEU 141 HA -0.14 0.07 0.60 -0.75 4.35 4.13 2zluB1 LEU 141 HB2 -0.80 0.10 0.06 -0.04 1.64 0.96 2zluB1 LEU 141 HB3 -1.08 -0.04 0.01 -0.04 1.64 0.48 2zluB1 LEU 141 HG -0.79 0.03 -0.05 -0.04 1.64 0.79 2zluB1 LEU 141 HD13 -0.89 -0.01 -0.09 -0.04 0.93 -0.11 2zluB1 LEU 141 HD23 -0.25 0.00 -0.11 -0.04 0.89 0.49 2zluB1 ALA 142 H 0.01 0.30 -0.39 -0.55 8.40 7.78 2zluB1 ALA 142 HA 0.21 0.10 0.69 -0.75 4.34 4.58 2zluB1 ALA 142 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 2zluB1 HIS 143 H 0.20 0.25 -0.40 -0.55 8.41 7.91 2zluB1 HIS 143 HA 0.07 0.04 0.17 -0.75 4.63 4.14 2zluB1 HIS 143 HB2 0.03 0.07 0.14 -0.04 3.26 3.46 2zluB1 HIS 143 HB3 0.04 0.09 0.09 -0.04 3.20 3.38 2zluB1 HIS 143 HD2 0.03 0.00 -0.16 -0.04 6.97 6.80 2zluB1 HIS 143 HE1 0.01 -0.03 0.00 -0.04 7.75 7.69 2zluB1 LYS 144 H 0.20 0.14 -0.35 -0.55 8.42 7.86 2zluB1 LYS 144 HA -0.02 0.18 0.72 -0.75 4.32 4.45 2zluB1 LYS 144 HB2 0.02 0.00 -0.08 -0.04 1.87 1.77 2zluB1 LYS 144 HB3 0.01 -0.02 0.14 -0.04 1.79 1.88 2zluB1 LYS 144 HG2 0.21 0.00 -0.18 -0.04 1.46 1.45 2zluB1 LYS 144 HG3 0.13 0.03 0.00 -0.04 1.46 1.59 2zluB1 LYS 144 HD2 0.05 0.02 0.06 -0.04 1.69 1.78 2zluB1 LYS 144 HD3 0.05 -0.01 0.02 -0.04 1.68 1.70 2zluB1 LYS 144 HE2 0.18 0.01 -0.02 -0.04 2.99 3.11 2zluB1 LYS 144 HE3 0.07 -0.03 0.07 -0.04 2.99 3.07 2zluB1 TYR 145 H 0.21 0.43 -0.48 -0.55 8.29 7.89 2zluB1 TYR 145 HA 0.03 0.16 0.50 -0.75 4.56 4.50 2zluB1 TYR 145 HB2 0.04 0.33 0.13 -0.04 3.06 3.51 2zluB1 TYR 145 HB3 0.03 -0.06 0.07 -0.04 2.98 2.98 2zluB1 TYR 145 HD2 0.08 -0.03 -0.05 -0.04 7.15 7.11 2zluB1 TYR 145 HE2 0.19 0.14 0.00 -0.04 6.85 7.14