============================================================================= 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. PHE 7 1.000 23.161 33.272 36.074 -99.200 -91.000 PHE 9 1.000 14.169 33.249 33.143 -99.200 -91.000 PHE 19 1.000 4.505 29.557 36.228 -99.200 -91.000 TYR 20 0.840 10.118 29.300 37.506 -99.200 -91.000 PHE 24 1.000 7.698 24.362 43.608 -99.200 -91.000 TYR 35 0.840 20.346 45.691 33.471 -99.200 -91.000 PHE 51 1.000 14.103 31.539 41.411 -99.200 -91.000 HIS 59 0.900 23.372 32.738 41.708 -99.200 -91.000 HIS 64 0.900 21.850 44.254 27.021 -99.200 -91.000 HIS 67 0.900 23.378 35.145 24.004 -99.200 -91.000 PHE 69 1.000 22.692 30.578 24.310 -99.200 -91.000 PHE 71 1.000 16.051 28.886 30.164 -99.200 -91.000 PHE 75 1.000 22.241 22.685 34.452 -99.200 -91.000 PHE 77 1.000 15.318 24.753 38.266 -99.200 -91.000 PHE 78 1.000 13.662 14.019 39.486 -99.200 -91.000 TYR 106 0.840 5.994 8.691 31.086 -99.200 -91.000 PHE 108 1.000 10.542 6.993 35.410 -99.200 -91.000 PHE 112 1.000 9.575 11.933 34.612 -99.200 -91.000 TRP 114 1.040 11.567 16.991 30.555 -99.200 -91.000 TRP6 114 1.020 13.495 15.710 30.962 -99.200 -91.000 PHE 119 1.000 8.340 32.587 32.475 -99.200 -91.000 TRP 123 1.040 10.100 23.864 35.688 -99.200 -91.000 TRP6 123 1.020 10.564 24.276 37.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u7iB1 SER 2 HA 0.00 -0.11 0.19 -0.75 4.49 3.82 1u7iB1 SER 2 HB2 0.00 0.00 -0.02 -0.04 3.95 3.90 1u7iB1 SER 2 HB3 0.00 0.03 -0.00 -0.04 3.93 3.91 1u7iB1 ALA 3 H 0.00 0.02 0.07 -0.55 8.40 7.95 1u7iB1 ALA 3 HA 0.01 0.02 0.44 -0.75 4.34 4.06 1u7iB1 ALA 3 HB3 0.01 -0.00 0.07 -0.04 1.41 1.44 1u7iB1 ARG 4 H 0.03 0.14 0.21 -0.55 8.46 8.28 1u7iB1 ARG 4 HA 0.02 0.16 0.90 -0.75 4.34 4.67 1u7iB1 ARG 4 HB2 0.03 0.12 0.00 -0.04 1.90 2.01 1u7iB1 ARG 4 HB3 0.05 -0.06 0.09 -0.04 1.80 1.84 1u7iB1 ARG 4 HG2 0.04 0.01 -0.27 -0.04 1.67 1.41 1u7iB1 ARG 4 HG3 0.02 0.03 -0.00 -0.04 1.67 1.67 1u7iB1 ARG 4 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1u7iB1 ARG 4 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 1u7iB1 VAL 5 H 0.03 0.24 0.15 -0.55 8.24 8.11 1u7iB1 VAL 5 HA 0.06 0.14 0.88 -0.75 4.13 4.45 1u7iB1 VAL 5 HB 0.02 -0.00 0.11 -0.04 2.12 2.21 1u7iB1 VAL 5 HG13 0.04 0.00 -0.09 -0.04 0.97 0.88 1u7iB1 VAL 5 HG23 0.01 0.00 -0.15 -0.04 0.95 0.78 1u7iB1 ARG 6 H 0.13 0.26 0.18 -0.55 8.46 8.48 1u7iB1 ARG 6 HA 0.05 0.20 0.89 -0.75 4.34 4.73 1u7iB1 ARG 6 HB2 0.26 -0.07 -0.05 -0.04 1.90 2.00 1u7iB1 ARG 6 HB3 -0.03 0.17 0.03 -0.04 1.80 1.94 1u7iB1 ARG 6 HG2 0.05 -0.11 -0.55 -0.04 1.67 1.02 1u7iB1 ARG 6 HG3 -0.10 -0.05 -0.16 -0.04 1.67 1.31 1u7iB1 ARG 6 HD2 -0.09 0.16 0.07 -0.04 3.22 3.32 1u7iB1 ARG 6 HD3 -0.01 0.13 0.20 -0.04 3.22 3.50 1u7iB1 PRO 7 HA 0.07 0.06 0.58 -0.51 4.44 4.65 1u7iB1 PRO 7 HB2 -0.02 0.02 -0.03 -0.04 2.28 2.21 1u7iB1 PRO 7 HB3 0.04 0.02 0.10 -0.04 2.02 2.14 1u7iB1 PRO 7 HG2 0.06 0.03 0.13 -0.04 2.03 2.21 1u7iB1 PRO 7 HG3 0.13 0.02 0.09 -0.04 2.03 2.23 1u7iB1 PRO 7 HD2 0.01 0.31 0.38 -0.04 3.68 4.33 1u7iB1 PRO 7 HD3 0.06 0.09 0.22 -0.04 3.65 3.98 1u7iB1 PHE 8 H 0.02 0.22 0.19 -0.55 8.34 8.21 1u7iB1 PHE 8 HA 0.11 0.26 0.86 -0.75 4.62 5.10 1u7iB1 PHE 8 HB2 0.04 0.07 -0.22 -0.04 3.15 3.00 1u7iB1 PHE 8 HB3 -0.05 -0.04 0.08 -0.04 3.06 3.01 1u7iB1 PHE 8 HD2 -0.15 -0.03 -0.31 -0.04 7.28 6.75 1u7iB1 PHE 8 HE2 -0.04 0.01 -0.12 -0.04 7.38 7.18 1u7iB1 PHE 8 HZ 0.02 0.02 -0.11 -0.04 7.32 7.21 1u7iB1 LEU 9 H -0.07 0.72 0.23 -0.55 8.37 8.70 1u7iB1 LEU 9 HA 0.13 0.19 0.73 -0.75 4.35 4.64 1u7iB1 LEU 9 HB2 0.08 0.00 0.13 -0.04 1.64 1.82 1u7iB1 LEU 9 HB3 -0.31 0.02 0.05 -0.04 1.64 1.36 1u7iB1 LEU 9 HG 0.18 0.02 -0.14 -0.04 1.64 1.66 1u7iB1 LEU 9 HD13 0.55 -0.01 -0.09 -0.04 0.93 1.34 1u7iB1 LEU 9 HD23 -0.10 0.01 -0.14 -0.04 0.89 0.62 1u7iB1 PHE 11 HA 0.26 -0.08 0.31 -0.75 4.62 4.36 1u7iB1 PHE 11 HB2 0.12 -0.05 0.15 -0.04 3.15 3.32 1u7iB1 PHE 11 HB3 0.16 0.01 -0.07 -0.04 3.06 3.12 1u7iB1 PHE 11 HD2 0.22 0.11 -0.06 -0.04 7.28 7.51 1u7iB1 PHE 11 HE2 0.09 -0.00 -0.06 -0.04 7.38 7.36 1u7iB1 PHE 11 HZ 0.13 0.00 -0.06 -0.04 7.32 7.35 1u7iB1 GLN 12 H 0.25 0.12 0.16 -0.55 8.47 8.46 1u7iB1 GLN 12 HA 0.12 0.25 0.94 -0.75 4.36 4.92 1u7iB1 GLN 12 HB2 0.08 -0.02 0.17 -0.04 2.15 2.34 1u7iB1 GLN 12 HB3 0.03 -0.02 0.07 -0.04 2.02 2.06 1u7iB1 GLN 12 HG2 0.07 0.17 0.07 -0.04 2.40 2.67 1u7iB1 GLN 12 HG3 0.04 -0.05 -0.05 -0.04 2.39 2.28 1u7iB1 GLN 12 HE21 -0.34 0.46 0.10 -0.04 6.97 7.15 1u7iB1 GLN 12 HE22 -0.13 -0.07 0.00 -0.04 7.69 7.45 1u7iB1 GLY 13 H 0.08 0.65 0.23 -0.55 8.43 8.84 1u7iB1 GLY 13 HA2 0.06 0.03 0.31 -0.51 4.01 3.90 1u7iB1 GLY 13 HA3 0.08 0.07 0.66 -0.51 4.01 4.31 1u7iB1 VAL 14 H 0.07 0.24 0.06 -0.55 8.24 8.06 1u7iB1 VAL 14 HA 0.07 0.05 0.89 -0.75 4.13 4.38 1u7iB1 VAL 14 HB 0.03 0.04 0.16 -0.04 2.12 2.32 1u7iB1 VAL 14 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 1u7iB1 VAL 14 HG23 0.04 0.00 -0.14 -0.04 0.95 0.81 1u7iB1 GLN 15 H 0.02 0.04 0.08 -0.55 8.47 8.06 1u7iB1 GLN 15 HA -0.05 0.19 0.81 -0.75 4.36 4.57 1u7iB1 GLN 15 HB2 -0.07 0.05 -0.12 -0.04 2.15 1.98 1u7iB1 GLN 15 HB3 -0.05 -0.01 0.04 -0.04 2.02 1.96 1u7iB1 GLN 15 HG2 0.15 0.08 -0.16 -0.04 2.40 2.43 1u7iB1 GLN 15 HG3 0.15 -0.02 -0.50 -0.04 2.39 1.98 1u7iB1 GLN 15 HE21 0.33 -0.03 0.08 -0.04 6.97 7.31 1u7iB1 GLN 15 HE22 0.26 0.56 0.09 -0.04 7.69 8.56 1u7iB1 ALA 16 H -0.12 0.02 0.11 -0.55 8.40 7.87 1u7iB1 ALA 16 HA -0.94 0.13 0.18 -0.75 4.34 2.96 1u7iB1 ALA 16 HB3 0.06 0.06 -0.12 -0.04 1.41 1.37 1u7iB1 GLU 17 H -0.13 0.00 -0.13 -0.55 8.60 7.79 1u7iB1 GLU 17 HA -0.15 0.14 0.45 -0.75 4.29 3.97 1u7iB1 GLU 17 HB2 -0.05 -0.03 0.04 -0.04 2.09 2.01 1u7iB1 GLU 17 HB3 -0.07 -0.03 -0.02 -0.04 1.99 1.83 1u7iB1 GLU 17 HG2 -0.06 0.04 -0.16 -0.04 2.34 2.12 1u7iB1 GLU 17 HG3 -0.06 0.01 0.02 -0.04 2.34 2.27 1u7iB1 ALA 18 H -0.17 -0.02 -0.32 -0.55 8.40 7.36 1u7iB1 ALA 18 HA -0.08 0.05 0.42 -0.75 4.34 3.98 1u7iB1 ALA 18 HB3 0.00 0.02 0.03 -0.04 1.41 1.43 1u7iB1 ALA 19 H -0.72 0.48 -0.27 -0.55 8.40 7.34 1u7iB1 ALA 19 HA -1.03 -0.01 0.23 -0.75 4.34 2.77 1u7iB1 ALA 19 HB3 -1.44 0.01 0.05 -0.04 1.41 -0.02 1u7iB1 ASN 21 HA -0.07 -0.11 0.28 -0.75 4.76 4.11 1u7iB1 ASN 21 HB2 -0.06 0.09 0.10 -0.04 2.88 2.97 1u7iB1 ASN 21 HB3 -0.02 -0.06 -0.05 -0.04 2.79 2.62 1u7iB1 ASN 21 HD21 -0.04 -0.07 -0.05 -0.04 7.03 6.83 1u7iB1 ASN 21 HD22 -0.05 -0.03 -0.10 -0.04 7.74 7.52 1u7iB1 PHE 22 H -0.04 0.68 -0.82 -0.55 8.34 7.61 1u7iB1 PHE 22 HA -0.07 -0.01 0.42 -0.75 4.62 4.21 1u7iB1 PHE 22 HB2 -0.00 0.02 0.05 -0.04 3.15 3.17 1u7iB1 PHE 22 HB3 -0.26 0.09 0.15 -0.04 3.06 3.00 1u7iB1 PHE 22 HD2 0.00 -0.02 -0.03 -0.04 7.28 7.20 1u7iB1 PHE 22 HE2 0.04 -0.05 -0.06 -0.04 7.38 7.27 1u7iB1 PHE 22 HZ -0.07 0.12 -0.32 -0.04 7.32 7.01 1u7iB1 TYR 23 H -0.37 0.79 0.26 -0.55 8.29 8.42 1u7iB1 TYR 23 HA -0.36 0.01 0.37 -0.75 4.56 3.83 1u7iB1 TYR 23 HB2 -0.12 0.02 -0.06 -0.04 3.06 2.87 1u7iB1 TYR 23 HB3 0.14 -0.05 -0.05 -0.04 2.98 2.97 1u7iB1 TYR 23 HD2 -0.23 -0.01 -0.10 -0.04 7.15 6.77 1u7iB1 TYR 23 HE2 0.48 -0.03 -0.05 -0.04 6.85 7.20 1u7iB1 LEU 24 H -0.03 0.17 -0.33 -0.55 8.37 7.64 1u7iB1 LEU 24 HA 0.09 0.07 0.47 -0.75 4.35 4.23 1u7iB1 LEU 24 HB2 -0.03 0.06 0.03 -0.04 1.64 1.67 1u7iB1 LEU 24 HB3 0.00 0.03 -0.08 -0.04 1.64 1.55 1u7iB1 LEU 24 HG 0.05 0.06 -0.23 -0.04 1.64 1.48 1u7iB1 LEU 24 HD13 0.07 -0.01 -0.21 -0.04 0.93 0.75 1u7iB1 LEU 24 HD23 0.00 -0.04 -0.05 -0.04 0.89 0.76 1u7iB1 SER 25 H -0.07 0.44 -0.37 -0.55 8.46 7.90 1u7iB1 SER 25 HA -0.05 0.03 0.50 -0.75 4.49 4.22 1u7iB1 SER 25 HB2 -0.03 -0.12 0.10 -0.04 3.95 3.86 1u7iB1 SER 25 HB3 -0.02 0.10 0.11 -0.04 3.93 4.08 1u7iB1 LEU 26 H -0.17 0.39 -0.50 -0.55 8.37 7.54 1u7iB1 LEU 26 HA -0.36 0.10 0.77 -0.75 4.35 4.11 1u7iB1 LEU 26 HB2 -0.48 0.14 0.03 -0.04 1.64 1.29 1u7iB1 LEU 26 HB3 -0.88 -0.14 0.01 -0.04 1.64 0.59 1u7iB1 LEU 26 HG -0.72 0.30 -0.05 -0.04 1.64 1.13 1u7iB1 LEU 26 HD13 -0.77 -0.04 -0.09 -0.04 0.93 -0.00 1u7iB1 LEU 26 HD23 -0.44 -0.01 -0.11 -0.04 0.89 0.28 1u7iB1 PHE 27 H 0.03 0.44 -0.19 -0.55 8.34 8.07 1u7iB1 PHE 27 HA -0.06 0.02 0.74 -0.75 4.62 4.56 1u7iB1 PHE 27 HB2 -0.03 0.09 0.02 -0.04 3.15 3.19 1u7iB1 PHE 27 HB3 -0.03 -0.08 -0.05 -0.04 3.06 2.86 1u7iB1 PHE 27 HD2 -0.08 0.11 -0.03 -0.04 7.28 7.24 1u7iB1 PHE 27 HE2 -0.23 -0.04 -0.07 -0.04 7.38 7.00 1u7iB1 PHE 27 HZ -0.13 -0.04 -0.09 -0.04 7.32 7.02 1u7iB1 ASP 28 H 0.04 0.07 0.06 -0.55 8.40 8.02 1u7iB1 ASP 28 HA 0.02 0.22 0.44 -0.75 4.63 4.56 1u7iB1 ASP 28 HB2 0.02 -0.09 0.11 -0.04 2.71 2.71 1u7iB1 ASP 28 HB3 0.01 0.01 0.01 -0.04 2.70 2.70 1u7iB1 ASP 29 H 0.07 0.00 -0.12 -0.55 8.40 7.80 1u7iB1 ASP 29 HA 0.03 0.13 0.58 -0.75 4.63 4.61 1u7iB1 ASP 29 HB2 0.03 -0.01 0.10 -0.04 2.71 2.79 1u7iB1 ASP 29 HB3 0.04 -0.07 0.22 -0.04 2.70 2.84 1u7iB1 ALA 30 H 0.04 0.55 0.22 -0.55 8.40 8.66 1u7iB1 ALA 30 HA 0.03 0.08 0.61 -0.75 4.34 4.32 1u7iB1 ALA 30 HB3 0.10 0.04 -0.02 -0.04 1.41 1.48 1u7iB1 GLU 31 H 0.07 0.40 0.32 -0.55 8.60 8.84 1u7iB1 GLU 31 HA 0.05 0.10 0.37 -0.75 4.29 4.06 1u7iB1 GLU 31 HB2 0.03 0.02 0.12 -0.04 2.09 2.22 1u7iB1 GLU 31 HB3 0.03 0.17 0.08 -0.04 1.99 2.23 1u7iB1 GLU 31 HG2 0.02 -0.08 -0.20 -0.04 2.34 2.04 1u7iB1 GLU 31 HG3 0.03 -0.02 -0.42 -0.04 2.34 1.89 1u7iB1 ILE 32 H 0.04 0.18 0.16 -0.55 8.25 8.08 1u7iB1 ILE 32 HA 0.13 0.08 0.92 -0.75 4.18 4.55 1u7iB1 ILE 32 HB 0.02 -0.01 0.16 -0.04 1.89 2.02 1u7iB1 ILE 32 HG12 0.02 0.03 -0.01 -0.04 1.49 1.49 1u7iB1 ILE 32 HG13 0.01 -0.06 -0.02 -0.04 1.21 1.10 1u7iB1 ILE 32 HG23 0.04 0.00 -0.14 -0.04 0.93 0.79 1u7iB1 ILE 32 HD13 -0.04 0.02 -0.00 -0.04 0.88 0.82 1u7iB1 LEU 33 H 0.07 0.47 0.40 -0.55 8.37 8.77 1u7iB1 LEU 33 HA 0.02 0.11 0.67 -0.75 4.35 4.40 1u7iB1 LEU 33 HB2 0.00 0.02 -0.07 -0.04 1.64 1.55 1u7iB1 LEU 33 HB3 -0.00 -0.02 -0.04 -0.04 1.64 1.53 1u7iB1 LEU 33 HG 0.01 0.01 -0.16 -0.04 1.64 1.46 1u7iB1 LEU 33 HD13 -0.05 -0.00 -0.19 -0.04 0.93 0.65 1u7iB1 LEU 33 HD23 0.00 0.01 -0.15 -0.04 0.89 0.71 1u7iB1 GLN 34 H 0.05 0.47 0.28 -0.55 8.47 8.72 1u7iB1 GLN 34 HA 0.02 0.15 0.69 -0.75 4.36 4.47 1u7iB1 GLN 34 HB2 0.04 -0.11 -0.01 -0.04 2.15 2.03 1u7iB1 GLN 34 HB3 0.03 0.03 -0.02 -0.04 2.02 2.02 1u7iB1 GLN 34 HG2 0.02 0.13 -0.05 -0.04 2.40 2.46 1u7iB1 GLN 34 HG3 0.01 -0.12 -0.63 -0.04 2.39 1.62 1u7iB1 GLN 34 HE21 0.03 -0.01 -0.07 -0.04 6.97 6.88 1u7iB1 GLN 34 HE22 0.02 0.04 -0.06 -0.04 7.69 7.64 1u7iB1 ILE 35 H 0.02 0.29 0.14 -0.55 8.25 8.15 1u7iB1 ILE 35 HA 0.02 0.17 0.74 -0.75 4.18 4.36 1u7iB1 ILE 35 HB 0.02 0.05 -0.07 -0.04 1.89 1.85 1u7iB1 ILE 35 HG12 0.01 -0.04 -0.24 -0.04 1.49 1.17 1u7iB1 ILE 35 HG13 0.01 0.01 0.02 -0.04 1.21 1.21 1u7iB1 ILE 35 HG23 0.01 -0.00 -0.04 -0.04 0.93 0.85 1u7iB1 ILE 35 HD13 -0.00 -0.00 -0.07 -0.04 0.88 0.77 1u7iB1 GLN 36 H 0.00 0.64 0.33 -0.55 8.47 8.90 1u7iB1 GLN 36 HA -0.02 0.12 0.78 -0.75 4.36 4.49 1u7iB1 GLN 36 HB2 -0.01 0.03 0.01 -0.04 2.15 2.13 1u7iB1 GLN 36 HB3 -0.04 -0.03 0.15 -0.04 2.02 2.06 1u7iB1 GLN 36 HG2 -0.10 0.02 -0.19 -0.04 2.40 2.10 1u7iB1 GLN 36 HG3 -0.04 0.00 0.12 -0.04 2.39 2.43 1u7iB1 GLN 36 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 1u7iB1 GLN 36 HE22 -0.04 0.02 0.01 -0.04 7.69 7.64 1u7iB1 ARG 37 H -0.03 0.19 0.15 -0.55 8.46 8.22 1u7iB1 ARG 37 HA -0.02 0.14 1.02 -0.75 4.34 4.74 1u7iB1 ARG 37 HB2 0.01 -0.05 0.04 -0.04 1.90 1.86 1u7iB1 ARG 37 HB3 0.04 0.05 0.04 -0.04 1.80 1.90 1u7iB1 ARG 37 HG2 0.02 0.12 -0.17 -0.04 1.67 1.60 1u7iB1 ARG 37 HG3 0.00 -0.13 -0.22 -0.04 1.67 1.29 1u7iB1 ARG 37 HD2 0.01 -0.05 -0.01 -0.04 3.22 3.13 1u7iB1 ARG 37 HD3 0.02 0.05 0.03 -0.04 3.22 3.28 1u7iB1 TYR 38 H 0.14 0.50 0.16 -0.55 8.29 8.53 1u7iB1 TYR 38 HA 0.02 0.05 0.66 -0.75 4.56 4.53 1u7iB1 TYR 38 HB2 0.01 0.12 -0.07 -0.04 3.06 3.08 1u7iB1 TYR 38 HB3 -0.00 0.15 -0.16 -0.04 2.98 2.93 1u7iB1 TYR 38 HD2 0.02 0.09 -0.31 -0.04 7.15 6.92 1u7iB1 TYR 38 HE2 0.06 0.17 -0.08 -0.04 6.85 6.96 1u7iB1 GLY 39 H 0.11 0.13 0.13 -0.55 8.43 8.25 1u7iB1 GLY 39 HA2 0.05 0.18 0.77 -0.51 4.01 4.50 1u7iB1 GLY 39 HA3 0.05 0.00 0.42 -0.51 4.01 3.97 1u7iB1 ALA 40 H 0.03 0.17 0.16 -0.55 8.40 8.22 1u7iB1 ALA 40 HA 0.02 0.11 0.46 -0.75 4.34 4.17 1u7iB1 ALA 40 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1u7iB1 GLU 41 H 0.04 -0.01 -0.32 -0.55 8.60 7.75 1u7iB1 GLU 41 HA 0.01 0.14 0.44 -0.75 4.29 4.11 1u7iB1 GLU 41 HB2 0.04 0.00 -0.04 -0.04 2.09 2.04 1u7iB1 GLU 41 HB3 0.02 0.00 0.09 -0.04 1.99 2.05 1u7iB1 GLU 41 HG2 0.02 0.04 0.01 -0.04 2.34 2.38 1u7iB1 GLU 41 HG3 0.02 0.00 -0.04 -0.04 2.34 2.28 1u7iB1 GLY 42 H 0.03 0.15 -0.38 -0.55 8.43 7.68 1u7iB1 GLY 42 HA2 -0.11 0.35 0.13 -0.51 4.01 3.87 1u7iB1 GLY 42 HA3 -0.09 0.11 0.31 -0.51 4.01 3.83 1u7iB1 PRO 43 HA -0.22 0.12 0.36 -0.51 4.44 4.18 1u7iB1 PRO 43 HB2 -0.83 -0.00 0.00 -0.04 2.28 1.40 1u7iB1 PRO 43 HB3 -0.17 0.04 0.11 -0.04 2.02 1.96 1u7iB1 PRO 43 HG2 -0.11 -0.01 0.06 -0.04 2.03 1.93 1u7iB1 PRO 43 HG3 0.05 0.04 0.09 -0.04 2.03 2.16 1u7iB1 PRO 43 HD2 0.30 0.07 0.30 -0.04 3.68 4.30 1u7iB1 PRO 43 HD3 0.07 0.12 0.23 -0.04 3.65 4.02 1u7iB1 GLY 44 H -1.12 0.13 -0.08 -0.55 8.43 6.81 1u7iB1 GLY 44 HA2 -0.46 0.13 0.70 -0.51 4.01 3.86 1u7iB1 GLY 44 HA3 -1.16 0.04 0.25 -0.51 4.01 2.63 1u7iB1 PRO 45 HA -0.06 0.05 0.43 -0.51 4.44 4.35 1u7iB1 PRO 45 HB2 -0.00 0.00 -0.06 -0.04 2.28 2.18 1u7iB1 PRO 45 HB3 -0.02 0.05 0.07 -0.04 2.02 2.08 1u7iB1 PRO 45 HG2 -0.01 0.01 0.01 -0.04 2.03 2.00 1u7iB1 PRO 45 HG3 -0.03 0.08 0.06 -0.04 2.03 2.10 1u7iB1 PRO 45 HD2 -0.08 0.05 0.10 -0.04 3.68 3.71 1u7iB1 PRO 45 HD3 -0.10 0.16 0.19 -0.04 3.65 3.86 1u7iB1 GLU 46 H -0.00 0.09 0.11 -0.55 8.60 8.25 1u7iB1 GLU 46 HA 0.08 0.19 0.19 -0.75 4.29 3.99 1u7iB1 GLU 46 HB2 0.02 0.03 -0.05 -0.04 2.09 2.04 1u7iB1 GLU 46 HB3 0.02 -0.04 0.06 -0.04 1.99 1.99 1u7iB1 GLU 46 HG2 0.03 0.03 -0.21 -0.04 2.34 2.15 1u7iB1 GLU 46 HG3 0.04 -0.03 -0.15 -0.04 2.34 2.16 1u7iB1 GLY 47 H 0.09 0.67 0.26 -0.55 8.43 8.90 1u7iB1 GLY 47 HA2 0.04 -0.03 0.37 -0.51 4.01 3.89 1u7iB1 GLY 47 HA3 0.04 0.09 0.58 -0.51 4.01 4.20 1u7iB1 SER 48 H 0.10 0.53 -0.42 -0.55 8.46 8.13 1u7iB1 SER 48 HA 0.07 0.01 0.48 -0.75 4.49 4.31 1u7iB1 SER 48 HB2 0.11 -0.10 0.10 -0.04 3.95 4.02 1u7iB1 SER 48 HB3 0.06 0.02 -0.00 -0.04 3.93 3.97 1u7iB1 VAL 49 H 0.13 0.04 0.15 -0.55 8.24 8.01 1u7iB1 VAL 49 HA 0.05 0.20 0.59 -0.75 4.13 4.22 1u7iB1 VAL 49 HB 0.09 -0.13 0.11 -0.04 2.12 2.15 1u7iB1 VAL 49 HG13 0.05 0.05 -0.31 -0.04 0.97 0.72 1u7iB1 VAL 49 HG23 0.01 0.00 -0.08 -0.04 0.95 0.85 1u7iB1 LEU 50 H -0.10 0.35 0.42 -0.55 8.37 8.49 1u7iB1 LEU 50 HA -0.26 0.09 0.71 -0.75 4.35 4.14 1u7iB1 LEU 50 HB2 -0.93 -0.08 -0.15 -0.04 1.64 0.44 1u7iB1 LEU 50 HB3 -0.26 0.04 -0.12 -0.04 1.64 1.25 1u7iB1 LEU 50 HG -0.40 -0.00 0.03 -0.04 1.64 1.22 1u7iB1 LEU 50 HD13 -0.37 -0.01 -0.09 -0.04 0.93 0.43 1u7iB1 LEU 50 HD23 -0.08 0.01 -0.25 -0.04 0.89 0.52 1u7iB1 LYS 51 H -0.03 0.41 0.21 -0.55 8.42 8.46 1u7iB1 LYS 51 HA 0.04 0.25 0.62 -0.75 4.32 4.47 1u7iB1 LYS 51 HB2 0.04 0.13 -0.12 -0.04 1.87 1.88 1u7iB1 LYS 51 HB3 0.01 -0.11 -0.04 -0.04 1.79 1.61 1u7iB1 LYS 51 HG2 0.07 -0.05 -0.07 -0.04 1.46 1.37 1u7iB1 LYS 51 HG3 0.08 -0.03 -0.25 -0.04 1.46 1.22 1u7iB1 LYS 51 HD2 0.04 0.12 0.18 -0.04 1.69 1.98 1u7iB1 LYS 51 HD3 0.13 0.00 0.04 -0.04 1.68 1.81 1u7iB1 LYS 51 HE2 0.09 -0.02 0.00 -0.04 2.99 3.02 1u7iB1 LYS 51 HE3 0.11 -0.05 -0.04 -0.04 2.99 2.98 1u7iB1 ALA 52 H 0.04 0.63 0.39 -0.55 8.40 8.92 1u7iB1 ALA 52 HA 0.05 0.14 0.66 -0.75 4.34 4.44 1u7iB1 ALA 52 HB3 0.07 -0.01 0.05 -0.04 1.41 1.48 1u7iB1 LEU 53 H 0.08 0.63 0.38 -0.55 8.37 8.91 1u7iB1 LEU 53 HA -0.01 0.32 0.83 -0.75 4.35 4.74 1u7iB1 LEU 53 HB2 0.00 0.02 -0.08 -0.04 1.64 1.55 1u7iB1 LEU 53 HB3 0.00 -0.11 0.09 -0.04 1.64 1.58 1u7iB1 LEU 53 HG -0.14 0.04 -0.15 -0.04 1.64 1.35 1u7iB1 LEU 53 HD13 -0.48 0.03 -0.23 -0.04 0.93 0.20 1u7iB1 LEU 53 HD23 -0.07 -0.01 -0.12 -0.04 0.89 0.66 1u7iB1 PHE 54 H -0.15 0.68 0.38 -0.55 8.34 8.69 1u7iB1 PHE 54 HA -0.02 -0.00 1.04 -0.75 4.62 4.89 1u7iB1 PHE 54 HB2 0.01 0.09 0.04 -0.04 3.15 3.25 1u7iB1 PHE 54 HB3 0.01 -0.04 -0.05 -0.04 3.06 2.94 1u7iB1 PHE 54 HD2 0.04 -0.00 -0.24 -0.04 7.28 7.04 1u7iB1 PHE 54 HE2 0.12 -0.00 -0.23 -0.04 7.38 7.22 1u7iB1 PHE 54 HZ 0.24 -0.03 -0.15 -0.04 7.32 7.35 1u7iB1 ARG 55 H 0.12 0.63 0.37 -0.55 8.46 9.02 1u7iB1 ARG 55 HA -0.22 0.34 0.90 -0.75 4.34 4.60 1u7iB1 ARG 55 HB2 -0.09 0.11 -0.28 -0.04 1.90 1.60 1u7iB1 ARG 55 HB3 -0.08 -0.08 -0.19 -0.04 1.80 1.41 1u7iB1 ARG 55 HG2 0.00 -0.02 -0.01 -0.04 1.67 1.60 1u7iB1 ARG 55 HG3 -0.01 -0.10 -0.13 -0.04 1.67 1.39 1u7iB1 ARG 55 HD2 -0.03 0.31 -0.10 -0.04 3.22 3.35 1u7iB1 ARG 55 HD3 -0.03 -0.06 -0.13 -0.04 3.22 2.96 1u7iB1 LEU 56 H -0.18 0.71 0.14 -0.55 8.37 8.49 1u7iB1 LEU 56 HA -0.09 0.15 0.81 -0.75 4.35 4.47 1u7iB1 LEU 56 HB2 -0.36 -0.02 0.16 -0.04 1.64 1.37 1u7iB1 LEU 56 HB3 -0.68 -0.01 0.05 -0.04 1.64 0.95 1u7iB1 LEU 56 HG 0.02 -0.02 -0.28 -0.04 1.64 1.31 1u7iB1 LEU 56 HD13 -0.15 -0.01 -0.09 -0.04 0.93 0.64 1u7iB1 LEU 56 HD23 0.21 0.05 -0.19 -0.04 0.89 0.92 1u7iB1 GLY 57 H -0.06 0.79 0.25 -0.55 8.43 8.86 1u7iB1 GLY 57 HA2 -0.03 0.04 0.35 -0.51 4.01 3.86 1u7iB1 GLY 57 HA3 -0.07 -0.06 0.58 -0.51 4.01 3.95 1u7iB1 ASP 58 H -0.06 0.11 0.23 -0.55 8.40 8.13 1u7iB1 ASP 58 HA -0.04 0.17 0.52 -0.75 4.63 4.52 1u7iB1 ASP 58 HB2 -0.03 0.02 0.19 -0.04 2.71 2.85 1u7iB1 ASP 58 HB3 -0.02 -0.03 0.08 -0.04 2.70 2.68 1u7iB1 GLN 59 H -0.11 0.47 -0.40 -0.55 8.47 7.88 1u7iB1 GLN 59 HA -0.08 0.14 0.87 -0.75 4.36 4.53 1u7iB1 GLN 59 HB2 -0.09 -0.06 0.04 -0.04 2.15 2.01 1u7iB1 GLN 59 HB3 -0.17 0.08 0.22 -0.04 2.02 2.11 1u7iB1 GLN 59 HG2 -0.08 -0.06 -0.00 -0.04 2.40 2.22 1u7iB1 GLN 59 HG3 -0.15 0.05 -0.30 -0.04 2.39 1.95 1u7iB1 GLN 59 HE21 -0.02 -0.06 0.16 -0.04 6.97 7.02 1u7iB1 GLN 59 HE22 -0.07 0.55 0.12 -0.04 7.69 8.24 1u7iB1 SER 60 H -0.11 0.16 0.21 -0.55 8.46 8.17 1u7iB1 SER 60 HA -0.26 0.31 1.05 -0.75 4.49 4.83 1u7iB1 SER 60 HB2 -0.15 0.00 0.06 -0.04 3.95 3.82 1u7iB1 SER 60 HB3 -0.22 0.00 -0.01 -0.04 3.93 3.66 1u7iB1 VAL 61 H -0.48 0.54 0.37 -0.55 8.24 8.13 1u7iB1 VAL 61 HA -0.20 0.24 0.90 -0.75 4.13 4.32 1u7iB1 VAL 61 HB -1.52 -0.08 -0.01 -0.04 2.12 0.47 1u7iB1 VAL 61 HG13 0.09 0.02 -0.22 -0.04 0.97 0.82 1u7iB1 VAL 61 HG23 -0.34 0.01 -0.34 -0.04 0.95 0.24 1u7iB1 HIS 62 H -0.02 0.62 0.34 -0.55 8.41 8.81 1u7iB1 HIS 62 HA -0.07 0.21 0.99 -0.75 4.63 5.00 1u7iB1 HIS 62 HB2 -0.15 -0.06 0.17 -0.04 3.26 3.18 1u7iB1 HIS 62 HB3 -0.40 0.03 0.09 -0.04 3.20 2.88 1u7iB1 HIS 62 HD2 0.14 0.16 -0.15 -0.04 6.97 7.08 1u7iB1 HIS 62 HE1 0.05 -0.02 -0.06 -0.04 7.75 7.67 1u7iB1 CYS 63 H -0.03 0.56 0.38 -0.55 8.50 8.87 1u7iB1 CYS 63 HA -0.39 0.22 0.48 -0.75 4.58 4.14 1u7iB1 CYS 63 HB2 0.38 0.10 0.17 -0.04 2.97 3.58 1u7iB1 CYS 63 HB3 0.35 0.03 -0.04 -0.04 2.97 3.26 1u7iB1 ILE 64 H 0.08 0.63 0.43 -0.55 8.25 8.84 1u7iB1 ILE 64 HA 0.11 0.00 0.51 -0.75 4.18 4.05 1u7iB1 ILE 64 HB 0.20 0.20 0.10 -0.04 1.89 2.35 1u7iB1 ILE 64 HG12 0.31 -0.05 -0.18 -0.04 1.49 1.54 1u7iB1 ILE 64 HG13 0.23 0.07 -0.46 -0.04 1.21 1.01 1u7iB1 ILE 64 HG23 0.11 -0.04 -0.10 -0.04 0.93 0.86 1u7iB1 ILE 64 HD13 0.29 -0.02 -0.13 -0.04 0.88 0.99 1u7iB1 ASP 65 H 0.20 0.52 0.30 -0.55 8.40 8.87 1u7iB1 ASP 65 HA 0.24 0.24 0.87 -0.75 4.63 5.23 1u7iB1 ASP 65 HB2 0.22 0.06 0.25 -0.04 2.71 3.19 1u7iB1 ASP 65 HB3 0.16 0.20 0.07 -0.04 2.70 3.09 1u7iB1 SER 66 H 0.18 0.75 0.34 -0.55 8.46 9.19 1u7iB1 SER 66 HA 0.16 0.08 1.02 -0.75 4.49 4.99 1u7iB1 SER 66 HB2 0.15 0.01 -0.01 -0.04 3.95 4.07 1u7iB1 SER 66 HB3 0.12 0.10 0.21 -0.04 3.93 4.32 1u7iB1 HIS 67 H 0.15 0.17 0.13 -0.55 8.41 8.32 1u7iB1 HIS 67 HA -0.02 0.05 0.53 -0.75 4.63 4.44 1u7iB1 HIS 67 HB2 -0.07 0.03 0.12 -0.04 3.26 3.30 1u7iB1 HIS 67 HB3 -0.13 -0.04 0.10 -0.04 3.20 3.09 1u7iB1 HIS 67 HD2 -0.05 -0.01 -0.13 -0.04 6.97 6.74 1u7iB1 HIS 67 HE1 0.02 0.02 -0.01 -0.04 7.75 7.73 1u7iB1 VAL 68 H -0.46 0.03 -0.17 -0.55 8.24 7.08 1u7iB1 VAL 68 HA -0.25 0.09 0.77 -0.75 4.13 3.99 1u7iB1 VAL 68 HB -0.22 -0.02 0.08 -0.04 2.12 1.91 1u7iB1 VAL 68 HG13 -0.42 0.01 -0.13 -0.04 0.97 0.39 1u7iB1 VAL 68 HG23 -0.52 -0.01 -0.01 -0.04 0.95 0.37 1u7iB1 ARG 69 H -0.20 0.13 0.18 -0.55 8.46 8.02 1u7iB1 ARG 69 HA -0.12 0.14 0.73 -0.75 4.34 4.34 1u7iB1 ARG 69 HB2 -0.12 -0.04 0.11 -0.04 1.90 1.81 1u7iB1 ARG 69 HB3 -0.11 0.08 0.02 -0.04 1.80 1.75 1u7iB1 ARG 69 HG2 -0.04 -0.00 0.00 -0.04 1.67 1.59 1u7iB1 ARG 69 HG3 -0.03 0.02 0.00 -0.04 1.67 1.62 1u7iB1 ARG 69 HD2 -0.04 0.00 -0.39 -0.04 3.22 2.75 1u7iB1 ARG 69 HD3 -0.05 0.05 0.01 -0.04 3.22 3.19 1u7iB1 HIS 70 H -0.19 0.29 0.20 -0.55 8.41 8.16 1u7iB1 HIS 70 HA -0.24 0.15 0.80 -0.75 4.63 4.59 1u7iB1 HIS 70 HB2 -1.39 0.12 0.01 -0.04 3.26 1.96 1u7iB1 HIS 70 HB3 -0.97 -0.15 0.10 -0.04 3.20 2.14 1u7iB1 HIS 70 HD2 0.01 -0.04 -0.01 -0.04 6.97 6.88 1u7iB1 HIS 70 HE1 -0.03 0.02 -0.12 -0.04 7.75 7.57 1u7iB1 ALA 71 H -0.09 0.11 0.15 -0.55 8.40 8.02 1u7iB1 ALA 71 HA -0.06 0.12 0.45 -0.75 4.34 4.09 1u7iB1 ALA 71 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 1u7iB1 PHE 72 H -0.46 -0.06 -0.18 -0.55 8.34 7.08 1u7iB1 PHE 72 HA 0.00 0.15 0.59 -0.75 4.62 4.60 1u7iB1 PHE 72 HB2 -0.05 0.09 0.09 -0.04 3.15 3.24 1u7iB1 PHE 72 HB3 -0.02 -0.05 0.04 -0.04 3.06 2.99 1u7iB1 PHE 72 HD2 -0.10 0.02 -0.25 -0.04 7.28 6.91 1u7iB1 PHE 72 HE2 -0.25 0.01 -0.07 -0.04 7.38 7.03 1u7iB1 PHE 72 HZ -0.73 0.03 -0.06 -0.04 7.32 6.51 1u7iB1 ASP 73 H 0.19 0.20 0.17 -0.55 8.40 8.42 1u7iB1 ASP 73 HA 0.01 0.13 0.65 -0.75 4.63 4.67 1u7iB1 ASP 73 HB2 0.07 0.05 -0.08 -0.04 2.71 2.71 1u7iB1 ASP 73 HB3 0.13 0.11 0.05 -0.04 2.70 2.95 1u7iB1 PHE 74 H -0.02 0.14 0.15 -0.55 8.34 8.05 1u7iB1 PHE 74 HA 0.05 0.01 0.64 -0.75 4.62 4.57 1u7iB1 PHE 74 HB2 0.13 0.11 -0.03 -0.04 3.15 3.32 1u7iB1 PHE 74 HB3 0.09 0.01 0.02 -0.04 3.06 3.14 1u7iB1 PHE 74 HD2 0.04 0.08 0.09 -0.04 7.28 7.45 1u7iB1 PHE 74 HE2 -0.07 0.02 0.06 -0.04 7.38 7.35 1u7iB1 PHE 74 HZ -0.71 0.02 0.05 -0.04 7.32 6.65 1u7iB1 THR 75 H 0.21 0.16 0.31 -0.55 8.28 8.41 1u7iB1 THR 75 HA 0.17 0.28 0.82 -0.75 4.39 4.90 1u7iB1 THR 75 HB 0.09 0.03 0.17 -0.04 4.32 4.57 1u7iB1 THR 75 HG23 0.08 0.06 -0.11 -0.04 1.22 1.21 1u7iB1 PRO 76 HA 0.46 0.12 0.46 -0.51 4.44 4.97 1u7iB1 PRO 76 HB2 -0.08 0.03 -0.03 -0.04 2.28 2.16 1u7iB1 PRO 76 HB3 -0.06 0.02 0.05 -0.04 2.02 1.99 1u7iB1 PRO 76 HG2 -0.11 0.05 0.03 -0.04 2.03 1.96 1u7iB1 PRO 76 HG3 0.11 0.06 -0.01 -0.04 2.03 2.14 1u7iB1 PRO 76 HD2 0.05 0.09 0.17 -0.04 3.68 3.95 1u7iB1 PRO 76 HD3 0.11 0.19 0.20 -0.04 3.65 4.10 1u7iB1 ALA 77 H 0.14 0.04 -0.44 -0.55 8.40 7.59 1u7iB1 ALA 77 HA 0.12 0.07 0.37 -0.75 4.34 4.14 1u7iB1 ALA 77 HB3 0.07 -0.00 0.04 -0.04 1.41 1.47 1u7iB1 PHE 78 H 0.24 0.27 -0.21 -0.55 8.34 8.08 1u7iB1 PHE 78 HA -0.03 0.11 0.79 -0.75 4.62 4.73 1u7iB1 PHE 78 HB2 -0.03 -0.06 -0.08 -0.04 3.15 2.94 1u7iB1 PHE 78 HB3 -0.03 -0.01 0.14 -0.04 3.06 3.12 1u7iB1 PHE 78 HD2 -0.13 0.03 -0.03 -0.04 7.28 7.12 1u7iB1 PHE 78 HE2 -0.11 0.00 0.01 -0.04 7.38 7.24 1u7iB1 PHE 78 HZ -0.06 -0.01 -0.00 -0.04 7.32 7.21 1u7iB1 SER 79 H 0.11 0.22 0.14 -0.55 8.46 8.38 1u7iB1 SER 79 HA -0.23 0.17 0.90 -0.75 4.49 4.57 1u7iB1 SER 79 HB2 -0.27 0.06 -0.12 -0.04 3.95 3.58 1u7iB1 SER 79 HB3 0.09 0.03 -0.29 -0.04 3.93 3.73 1u7iB1 PHE 80 H -0.51 0.59 0.33 -0.55 8.34 8.20 1u7iB1 PHE 80 HA -0.21 0.16 0.93 -0.75 4.62 4.74 1u7iB1 PHE 80 HB2 -1.39 0.01 0.15 -0.04 3.15 1.87 1u7iB1 PHE 80 HB3 -0.52 0.01 -0.03 -0.04 3.06 2.48 1u7iB1 PHE 80 HD2 -1.11 0.01 0.01 -0.04 7.28 6.14 1u7iB1 PHE 80 HE2 -0.28 0.00 -0.08 -0.04 7.38 6.98 1u7iB1 PHE 80 HZ -0.17 0.01 -0.14 -0.04 7.32 6.98 1u7iB1 PHE 81 H 0.19 0.25 0.14 -0.55 8.34 8.36 1u7iB1 PHE 81 HA -0.05 0.20 0.91 -0.75 4.62 4.93 1u7iB1 PHE 81 HB2 -0.07 0.02 -0.08 -0.04 3.15 2.97 1u7iB1 PHE 81 HB3 -0.01 -0.00 0.10 -0.04 3.06 3.10 1u7iB1 PHE 81 HD2 -0.00 -0.02 -0.24 -0.04 7.28 6.98 1u7iB1 PHE 81 HE2 0.13 -0.02 -0.14 -0.04 7.38 7.30 1u7iB1 PHE 81 HZ 0.15 -0.03 -0.11 -0.04 7.32 7.29 1u7iB1 VAL 82 H -0.35 0.73 0.29 -0.55 8.24 8.36 1u7iB1 VAL 82 HA 0.10 0.16 0.89 -0.75 4.13 4.52 1u7iB1 VAL 82 HB 0.01 -0.08 0.20 -0.04 2.12 2.22 1u7iB1 VAL 82 HG13 0.18 -0.00 -0.21 -0.04 0.97 0.89 1u7iB1 VAL 82 HG23 0.35 0.03 -0.18 -0.04 0.95 1.11 1u7iB1 ASP 83 H 0.13 0.22 0.11 -0.55 8.40 8.31 1u7iB1 ASP 83 HA 0.11 0.13 0.85 -0.75 4.63 4.98 1u7iB1 ASP 83 HB2 0.11 -0.01 0.23 -0.04 2.71 2.99 1u7iB1 ASP 83 HB3 0.12 0.04 0.10 -0.04 2.70 2.92 1u7iB1 CYS 84 H 0.03 0.70 0.33 -0.55 8.50 9.02 1u7iB1 CYS 84 HA 0.05 0.07 0.53 -0.75 4.58 4.47 1u7iB1 CYS 84 HB2 0.01 0.06 -0.05 -0.04 2.97 2.95 1u7iB1 CYS 84 HB3 0.00 -0.16 0.05 -0.04 2.97 2.82 1u7iB1 GLU 85 H 0.03 0.05 0.22 -0.55 8.60 8.34 1u7iB1 GLU 85 HA 0.03 0.22 0.62 -0.75 4.29 4.40 1u7iB1 GLU 85 HB2 0.02 -0.07 0.12 -0.04 2.09 2.12 1u7iB1 GLU 85 HB3 0.02 0.02 0.05 -0.04 1.99 2.04 1u7iB1 GLU 85 HG2 0.04 0.07 -0.01 -0.04 2.34 2.40 1u7iB1 GLU 85 HG3 0.04 0.03 0.04 -0.04 2.34 2.41 1u7iB1 SER 86 H 0.01 0.08 0.14 -0.55 8.46 8.14 1u7iB1 SER 86 HA 0.01 0.26 0.63 -0.75 4.49 4.64 1u7iB1 SER 86 HB2 -0.00 -0.01 0.16 -0.04 3.95 4.06 1u7iB1 SER 86 HB3 0.00 0.21 -0.16 -0.04 3.93 3.95 1u7iB1 ASN 87 H 0.00 0.27 0.14 -0.55 8.53 8.40 1u7iB1 ASN 87 HA 0.00 0.10 0.52 -0.75 4.76 4.62 1u7iB1 ASN 87 HB2 0.00 0.07 0.11 -0.04 2.88 3.02 1u7iB1 ASN 87 HB3 -0.00 0.01 0.09 -0.04 2.79 2.85 1u7iB1 ASN 87 HD21 -0.00 0.05 -0.08 -0.04 7.03 6.96 1u7iB1 ASN 87 HD22 -0.01 0.00 -0.15 -0.04 7.74 7.54 1u7iB1 ALA 88 H -0.01 0.12 -0.07 -0.55 8.40 7.89 1u7iB1 ALA 88 HA -0.02 0.13 0.39 -0.75 4.34 4.09 1u7iB1 ALA 88 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 1u7iB1 GLN 89 H -0.02 0.00 -0.38 -0.55 8.47 7.52 1u7iB1 GLN 89 HA -0.07 0.14 0.44 -0.75 4.36 4.12 1u7iB1 GLN 89 HB2 -0.03 0.02 0.10 -0.04 2.15 2.20 1u7iB1 GLN 89 HB3 -0.02 -0.05 0.19 -0.04 2.02 2.10 1u7iB1 GLN 89 HG2 -0.07 0.02 -0.15 -0.04 2.40 2.16 1u7iB1 GLN 89 HG3 -0.10 0.11 0.06 -0.04 2.39 2.42 1u7iB1 GLN 89 HE21 0.06 0.04 0.06 -0.04 6.97 7.09 1u7iB1 GLN 89 HE22 -0.03 0.10 0.05 -0.04 7.69 7.77 1u7iB1 ILE 90 H -0.03 0.46 -0.05 -0.55 8.25 8.09 1u7iB1 ILE 90 HA -0.06 0.04 0.29 -0.75 4.18 3.69 1u7iB1 ILE 90 HB -0.02 -0.01 -0.02 -0.04 1.89 1.81 1u7iB1 ILE 90 HG12 -0.03 0.01 -0.18 -0.04 1.49 1.25 1u7iB1 ILE 90 HG13 -0.06 -0.02 -0.07 -0.04 1.21 1.02 1u7iB1 ILE 90 HG23 -0.00 0.01 -0.06 -0.04 0.93 0.84 1u7iB1 ILE 90 HD13 -0.02 0.00 -0.41 -0.04 0.88 0.42 1u7iB1 GLU 91 H -0.03 0.54 -0.23 -0.55 8.60 8.34 1u7iB1 GLU 91 HA -0.02 0.01 0.45 -0.75 4.29 3.98 1u7iB1 GLU 91 HB2 -0.03 0.08 0.13 -0.04 2.09 2.24 1u7iB1 GLU 91 HB3 -0.02 -0.01 0.00 -0.04 1.99 1.92 1u7iB1 GLU 91 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1u7iB1 GLU 91 HG3 -0.01 0.07 0.03 -0.04 2.34 2.39 1u7iB1 ARG 92 H -0.06 0.47 -0.16 -0.55 8.46 8.16 1u7iB1 ARG 92 HA -0.06 0.03 0.39 -0.75 4.34 3.94 1u7iB1 ARG 92 HB2 -0.07 -0.01 0.13 -0.04 1.90 1.91 1u7iB1 ARG 92 HB3 -0.11 0.05 0.21 -0.04 1.80 1.92 1u7iB1 ARG 92 HG2 -0.15 0.03 -0.24 -0.04 1.67 1.27 1u7iB1 ARG 92 HG3 -0.08 -0.03 0.03 -0.04 1.67 1.54 1u7iB1 ARG 92 HD2 -0.11 0.07 -0.01 -0.04 3.22 3.12 1u7iB1 ARG 92 HD3 -0.08 -0.05 -0.00 -0.04 3.22 3.05 1u7iB1 LEU 93 H -0.13 0.62 -0.04 -0.55 8.37 8.28 1u7iB1 LEU 93 HA -0.24 0.07 0.40 -0.75 4.35 3.82 1u7iB1 LEU 93 HB2 -0.14 0.00 0.09 -0.04 1.64 1.56 1u7iB1 LEU 93 HB3 -0.22 -0.04 -0.03 -0.04 1.64 1.31 1u7iB1 LEU 93 HG -0.26 0.07 0.06 -0.04 1.64 1.47 1u7iB1 LEU 93 HD13 -0.16 -0.03 -0.09 -0.04 0.93 0.61 1u7iB1 LEU 93 HD23 -0.66 0.04 -0.00 -0.04 0.89 0.22 1u7iB1 ALA 94 H -0.07 0.61 -0.20 -0.55 8.40 8.19 1u7iB1 ALA 94 HA -0.04 -0.01 0.25 -0.75 4.34 3.78 1u7iB1 ALA 94 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 1u7iB1 GLU 95 H -0.04 0.50 -0.21 -0.55 8.60 8.31 1u7iB1 GLU 95 HA -0.00 0.01 0.47 -0.75 4.29 4.01 1u7iB1 GLU 95 HB2 -0.02 0.00 0.12 -0.04 2.09 2.15 1u7iB1 GLU 95 HB3 -0.03 0.00 0.15 -0.04 1.99 2.07 1u7iB1 GLU 95 HG2 -0.01 0.00 -0.19 -0.04 2.34 2.10 1u7iB1 GLU 95 HG3 -0.01 0.00 0.01 -0.04 2.34 2.31 1u7iB1 ALA 96 H -0.05 0.60 -0.08 -0.55 8.40 8.33 1u7iB1 ALA 96 HA 0.05 0.02 0.40 -0.75 4.34 4.05 1u7iB1 ALA 96 HB3 -0.03 0.00 0.07 -0.04 1.41 1.41 1u7iB1 LEU 97 H -0.05 0.64 -0.11 -0.55 8.37 8.31 1u7iB1 LEU 97 HA 0.17 0.01 0.33 -0.75 4.35 4.11 1u7iB1 LEU 97 HB2 -0.08 0.08 0.04 -0.04 1.64 1.64 1u7iB1 LEU 97 HB3 -0.04 -0.08 -0.10 -0.04 1.64 1.39 1u7iB1 LEU 97 HG -0.34 0.02 -0.00 -0.04 1.64 1.28 1u7iB1 LEU 97 HD13 -0.48 -0.02 -0.13 -0.04 0.93 0.26 1u7iB1 LEU 97 HD23 -0.79 -0.01 -0.07 -0.04 0.89 -0.02 1u7iB1 SER 98 H 0.02 0.48 -0.30 -0.55 8.46 8.11 1u7iB1 SER 98 HA 0.07 0.08 0.29 -0.75 4.49 4.18 1u7iB1 SER 98 HB2 0.05 -0.11 -0.09 -0.04 3.95 3.75 1u7iB1 SER 98 HB3 0.06 -0.08 -0.05 -0.04 3.93 3.82 1u7iB1 ASP 99 H 0.02 0.33 -0.56 -0.55 8.40 7.64 1u7iB1 ASP 99 HA -0.02 -0.05 0.48 -0.75 4.63 4.29 1u7iB1 ASP 99 HB2 -0.01 0.16 0.14 -0.04 2.71 2.97 1u7iB1 ASP 99 HB3 -0.04 0.13 0.19 -0.04 2.70 2.94 1u7iB1 GLY 100 H -0.04 0.13 0.23 -0.55 8.43 8.21 1u7iB1 GLY 100 HA2 -0.06 -0.03 0.38 -0.51 4.01 3.79 1u7iB1 GLY 100 HA3 -0.12 0.05 0.67 -0.51 4.01 4.10 1u7iB1 GLY 101 H -0.01 0.36 -0.66 -0.55 8.43 7.58 1u7iB1 GLY 101 HA2 0.03 0.14 0.58 -0.51 4.01 4.25 1u7iB1 GLY 101 HA3 0.06 0.18 0.23 -0.51 4.01 3.96 1u7iB1 LYS 102 H 0.11 0.70 0.33 -0.55 8.42 9.01 1u7iB1 LYS 102 HA 0.06 0.16 0.89 -0.75 4.32 4.67 1u7iB1 LYS 102 HB2 0.11 -0.09 0.07 -0.04 1.87 1.92 1u7iB1 LYS 102 HB3 0.07 0.01 -0.08 -0.04 1.79 1.75 1u7iB1 LYS 102 HG2 0.05 0.06 -0.12 -0.04 1.46 1.41 1u7iB1 LYS 102 HG3 0.07 0.01 -0.37 -0.04 1.46 1.14 1u7iB1 LYS 102 HD2 0.09 -0.03 -0.06 -0.04 1.69 1.65 1u7iB1 LYS 102 HD3 0.06 -0.02 -0.06 -0.04 1.68 1.62 1u7iB1 LYS 102 HE2 0.06 0.05 -0.08 -0.04 2.99 2.98 1u7iB1 LYS 102 HE3 0.07 -0.01 -0.04 -0.04 2.99 2.96 1u7iB1 ALA 103 H 0.07 0.21 0.10 -0.55 8.40 8.24 1u7iB1 ALA 103 HA 0.13 0.11 0.97 -0.75 4.34 4.80 1u7iB1 ALA 103 HB3 0.08 -0.00 0.15 -0.04 1.41 1.60 1u7iB1 LEU 104 H 0.19 0.30 0.14 -0.55 8.37 8.45 1u7iB1 LEU 104 HA 0.04 0.07 0.27 -0.75 4.35 3.98 1u7iB1 LEU 104 HB2 0.01 0.06 0.02 -0.04 1.64 1.69 1u7iB1 LEU 104 HB3 -0.17 -0.02 0.05 -0.04 1.64 1.46 1u7iB1 LEU 104 HG 0.17 -0.00 -0.11 -0.04 1.64 1.66 1u7iB1 LEU 104 HD13 -0.07 -0.00 -0.11 -0.04 0.93 0.70 1u7iB1 LEU 104 HD23 0.04 -0.00 -0.12 -0.04 0.89 0.76 1u7iB1 PRO 106 HA 0.13 -0.14 0.26 -0.51 4.44 4.17 1u7iB1 PRO 106 HB2 0.11 0.04 -0.05 -0.04 2.28 2.35 1u7iB1 PRO 106 HB3 0.09 -0.04 0.06 -0.04 2.02 2.08 1u7iB1 PRO 106 HG2 0.10 -0.02 0.01 -0.04 2.03 2.08 1u7iB1 PRO 106 HG3 0.10 0.06 -0.06 -0.04 2.03 2.09 1u7iB1 PRO 106 HD2 0.22 -0.03 0.35 -0.04 3.68 4.19 1u7iB1 PRO 106 HD3 0.14 0.17 -1.71 -0.04 3.65 2.21 1u7iB1 LEU 107 H 0.09 0.06 0.09 -0.55 8.37 8.06 1u7iB1 LEU 107 HA 0.15 0.18 0.42 -0.75 4.35 4.34 1u7iB1 LEU 107 HB2 0.04 -0.03 0.07 -0.04 1.64 1.67 1u7iB1 LEU 107 HB3 0.04 -0.00 0.09 -0.04 1.64 1.73 1u7iB1 LEU 107 HG 0.04 0.03 -0.25 -0.04 1.64 1.41 1u7iB1 LEU 107 HD13 0.03 0.00 -0.18 -0.04 0.93 0.75 1u7iB1 LEU 107 HD23 0.00 -0.00 -0.12 -0.04 0.89 0.74 1u7iB1 GLY 108 H 0.22 0.44 0.44 -0.55 8.43 8.97 1u7iB1 GLY 108 HA2 -0.01 0.01 0.37 -0.51 4.01 3.87 1u7iB1 GLY 108 HA3 -0.11 0.14 0.44 -0.51 4.01 3.97 1u7iB1 ASP 109 H -0.16 0.22 0.16 -0.55 8.40 8.07 1u7iB1 ASP 109 HA -0.06 0.10 0.81 -0.75 4.63 4.73 1u7iB1 ASP 109 HB2 -0.05 0.08 0.17 -0.04 2.71 2.86 1u7iB1 ASP 109 HB3 -0.10 -0.01 0.26 -0.04 2.70 2.81 1u7iB1 TYR 110 H -0.11 0.15 0.04 -0.55 8.29 7.83 1u7iB1 TYR 110 HA -0.09 0.24 0.72 -0.75 4.56 4.67 1u7iB1 TYR 110 HB2 -0.75 -0.07 0.00 -0.04 3.06 2.20 1u7iB1 TYR 110 HB3 -0.10 0.03 0.11 -0.04 2.98 2.98 1u7iB1 TYR 110 HD2 0.09 -0.02 -0.07 -0.04 7.15 7.11 1u7iB1 TYR 110 HE2 0.15 0.13 -0.02 -0.04 6.85 7.07 1u7iB1 GLY 111 H -0.18 0.11 -0.19 -0.55 8.43 7.62 1u7iB1 GLY 111 HA2 -0.04 0.04 0.24 -0.51 4.01 3.74 1u7iB1 GLY 111 HA3 0.00 0.18 0.30 -0.51 4.01 3.99 1u7iB1 PHE 112 H -0.60 0.01 -0.30 -0.55 8.34 6.90 1u7iB1 PHE 112 HA 0.03 0.25 0.91 -0.75 4.62 5.05 1u7iB1 PHE 112 HB2 0.01 -0.00 0.08 -0.04 3.15 3.20 1u7iB1 PHE 112 HB3 0.01 0.07 -0.06 -0.04 3.06 3.04 1u7iB1 PHE 112 HD2 0.01 0.05 -0.26 -0.04 7.28 7.04 1u7iB1 PHE 112 HE2 -0.20 0.02 -0.09 -0.04 7.38 7.06 1u7iB1 PHE 112 HZ -1.56 0.02 -0.11 -0.04 7.32 5.63 1u7iB1 SER 113 H -0.18 0.15 0.03 -0.55 8.46 7.91 1u7iB1 SER 113 HA 0.11 0.02 0.42 -0.75 4.49 4.29 1u7iB1 SER 113 HB2 0.17 0.10 0.05 -0.04 3.95 4.24 1u7iB1 SER 113 HB3 0.34 0.14 -0.14 -0.04 3.93 4.22 1u7iB1 GLN 114 H 0.06 0.23 0.18 -0.55 8.47 8.40 1u7iB1 GLN 114 HA 0.01 0.06 0.51 -0.75 4.36 4.18 1u7iB1 GLN 114 HB2 0.03 0.00 -0.02 -0.04 2.15 2.12 1u7iB1 GLN 114 HB3 0.04 0.00 -0.01 -0.04 2.02 2.01 1u7iB1 GLN 114 HG2 0.02 -0.01 -0.18 -0.04 2.40 2.19 1u7iB1 GLN 114 HG3 0.01 -0.00 0.01 -0.04 2.39 2.37 1u7iB1 GLN 114 HE21 0.02 -0.01 -0.05 -0.04 6.97 6.89 1u7iB1 GLN 114 HE22 0.03 0.00 -0.10 -0.04 7.69 7.58 1u7iB1 ARG 115 H 0.08 0.36 0.11 -0.55 8.46 8.46 1u7iB1 ARG 115 HA 0.07 0.30 0.71 -0.75 4.34 4.67 1u7iB1 ARG 115 HB2 0.05 -0.11 -0.05 -0.04 1.90 1.75 1u7iB1 ARG 115 HB3 0.05 0.02 -0.05 -0.04 1.80 1.78 1u7iB1 ARG 115 HG2 0.02 0.01 -0.49 -0.04 1.67 1.17 1u7iB1 ARG 115 HG3 0.02 -0.07 -0.13 -0.04 1.67 1.45 1u7iB1 ARG 115 HD2 0.03 -0.03 -0.10 -0.04 3.22 3.08 1u7iB1 ARG 115 HD3 0.02 0.11 -0.09 -0.04 3.22 3.21 1u7iB1 PHE 116 H 0.25 0.71 0.40 -0.55 8.34 9.15 1u7iB1 PHE 116 HA 0.08 0.35 0.74 -0.75 4.62 5.03 1u7iB1 PHE 116 HB2 0.13 -0.05 -0.07 -0.04 3.15 3.11 1u7iB1 PHE 116 HB3 0.15 -0.04 0.01 -0.04 3.06 3.14 1u7iB1 PHE 116 HD2 0.04 -0.03 -0.17 -0.04 7.28 7.08 1u7iB1 PHE 116 HE2 0.18 -0.02 -0.18 -0.04 7.38 7.32 1u7iB1 PHE 116 HZ 0.25 0.01 -0.11 -0.04 7.32 7.43 1u7iB1 ALA 117 H -0.80 0.57 0.37 -0.55 8.40 8.00 1u7iB1 ALA 117 HA 0.01 0.24 0.57 -0.75 4.34 4.40 1u7iB1 ALA 117 HB3 -0.05 -0.02 -0.08 -0.04 1.41 1.23 1u7iB1 TRP 118 H 0.16 0.26 0.04 -0.55 7.97 7.88 1u7iB1 TRP 118 HA -0.10 0.30 1.04 -0.75 4.62 5.10 1u7iB1 TRP 118 HB2 0.15 -0.01 -0.07 -0.04 3.23 3.27 1u7iB1 TRP 118 HB3 0.08 -0.08 0.11 -0.04 3.23 3.31 1u7iB1 TRP 118 HD1 0.10 0.01 -0.55 -0.04 7.22 6.74 1u7iB1 TRP 118 HE1 0.10 -0.02 -0.11 -0.04 10.20 10.12 1u7iB1 TRP 118 HE3 0.37 -0.04 -0.08 -0.04 7.59 7.80 1u7iB1 TRP 118 HZ2 0.08 0.18 0.02 -0.04 7.44 7.67 1u7iB1 TRP 118 HZ3 0.14 -0.02 -0.07 -0.04 7.13 7.15 1u7iB1 TRP 118 HH2 0.08 0.07 -0.05 -0.04 7.19 7.25 1u7iB1 LEU 119 H 0.14 0.78 0.33 -0.55 8.37 9.08 1u7iB1 LEU 119 HA 0.25 0.15 1.07 -0.75 4.35 5.07 1u7iB1 LEU 119 HB2 0.20 -0.04 -0.04 -0.04 1.64 1.72 1u7iB1 LEU 119 HB3 0.16 0.15 -0.25 -0.04 1.64 1.66 1u7iB1 LEU 119 HG 0.05 0.06 -0.10 -0.04 1.64 1.61 1u7iB1 LEU 119 HD13 0.09 -0.01 -0.20 -0.04 0.93 0.78 1u7iB1 LEU 119 HD23 0.00 -0.04 -0.19 -0.04 0.89 0.63 1u7iB1 ALA 120 H 0.24 0.66 0.35 -0.55 8.40 9.10 1u7iB1 ALA 120 HA 0.34 0.24 0.63 -0.75 4.34 4.79 1u7iB1 ALA 120 HB3 0.22 -0.01 0.01 -0.04 1.41 1.59 1u7iB1 ASP 121 H 0.41 0.60 0.06 -0.55 8.40 8.92 1u7iB1 ASP 121 HA 0.18 0.54 0.54 -0.75 4.63 5.13 1u7iB1 ASP 121 HB2 0.36 0.03 0.19 -0.04 2.71 3.25 1u7iB1 ASP 121 HB3 0.39 0.02 0.06 -0.04 2.70 3.13 1u7iB1 ARG 122 H -0.07 0.24 0.09 -0.55 8.46 8.17 1u7iB1 ARG 122 HA -0.11 0.36 0.19 -0.75 4.34 4.02 1u7iB1 ARG 122 HB2 -0.40 -0.01 0.11 -0.04 1.90 1.56 1u7iB1 ARG 122 HB3 -0.32 0.25 0.06 -0.04 1.80 1.74 1u7iB1 ARG 122 HG2 -0.75 -0.15 0.04 -0.04 1.67 0.77 1u7iB1 ARG 122 HG3 -1.65 -0.03 -0.23 -0.04 1.67 -0.28 1u7iB1 ARG 122 HD2 -0.94 -0.05 -0.05 -0.04 3.22 2.14 1u7iB1 ARG 122 HD3 -0.61 -0.03 -0.02 -0.04 3.22 2.52 1u7iB1 PHE 123 H 0.17 -0.03 -0.37 -0.55 8.34 7.55 1u7iB1 PHE 123 HA 0.18 0.22 0.77 -0.75 4.62 5.03 1u7iB1 PHE 123 HB2 0.36 -0.09 -0.01 -0.04 3.15 3.37 1u7iB1 PHE 123 HB3 0.49 0.02 0.10 -0.04 3.06 3.63 1u7iB1 PHE 123 HD2 0.11 -0.01 -0.02 -0.04 7.28 7.32 1u7iB1 PHE 123 HE2 -0.19 0.02 -0.06 -0.04 7.38 7.10 1u7iB1 PHE 123 HZ -0.23 0.04 -0.30 -0.04 7.32 6.79 1u7iB1 GLY 124 H 0.23 0.50 -0.38 -0.55 8.43 8.24 1u7iB1 GLY 124 HA2 0.23 0.11 0.21 -0.51 4.01 4.04 1u7iB1 GLY 124 HA3 0.34 0.12 0.63 -0.51 4.01 4.59 1u7iB1 VAL 125 H 0.25 -0.03 -0.20 -0.55 8.24 7.70 1u7iB1 VAL 125 HA -0.22 0.10 0.34 -0.75 4.13 3.60 1u7iB1 VAL 125 HB 0.44 -0.08 0.03 -0.04 2.12 2.46 1u7iB1 VAL 125 HG13 -0.27 0.04 -0.12 -0.04 0.97 0.58 1u7iB1 VAL 125 HG23 -0.61 0.01 -0.09 -0.04 0.95 0.22 1u7iB1 SER 126 H 0.03 0.21 0.21 -0.55 8.46 8.37 1u7iB1 SER 126 HA 0.32 0.28 0.87 -0.75 4.49 5.21 1u7iB1 SER 126 HB2 0.21 0.11 0.11 -0.04 3.95 4.34 1u7iB1 SER 126 HB3 0.26 -0.02 -0.11 -0.04 3.93 4.02 1u7iB1 TRP 127 H 0.25 0.79 0.38 -0.55 7.97 8.85 1u7iB1 TRP 127 HA -0.07 0.19 0.91 -0.75 4.62 4.90 1u7iB1 TRP 127 HB2 -0.00 -0.03 0.08 -0.04 3.23 3.23 1u7iB1 TRP 127 HB3 -0.06 -0.01 -0.12 -0.04 3.23 3.00 1u7iB1 TRP 127 HD1 0.15 0.17 -0.22 -0.04 7.22 7.28 1u7iB1 TRP 127 HE1 0.22 -0.06 -0.12 -0.04 10.20 10.20 1u7iB1 TRP 127 HE3 -0.01 0.01 -0.14 -0.04 7.59 7.41 1u7iB1 TRP 127 HZ2 -1.51 -0.00 -0.08 -0.04 7.44 5.80 1u7iB1 TRP 127 HZ3 -0.25 -0.01 -0.11 -0.04 7.13 6.72 1u7iB1 TRP 127 HH2 -0.71 0.02 -0.08 -0.04 7.19 6.37 1u7iB1 GLN 128 H -0.28 0.84 0.36 -0.55 8.47 8.85 1u7iB1 GLN 128 HA -0.62 0.25 1.13 -0.75 4.36 4.37 1u7iB1 GLN 128 HB2 -0.34 -0.06 0.22 -0.04 2.15 1.93 1u7iB1 GLN 128 HB3 -0.33 -0.00 0.02 -0.04 2.02 1.66 1u7iB1 GLN 128 HG2 -1.53 0.00 -0.02 -0.04 2.40 0.82 1u7iB1 GLN 128 HG3 -1.34 0.00 -0.12 -0.04 2.39 0.89 1u7iB1 GLN 128 HE21 0.31 -0.00 -0.07 -0.04 6.97 7.17 1u7iB1 GLN 128 HE22 0.63 -0.01 -0.07 -0.04 7.69 8.20 1u7iB1 LEU 129 H -0.59 0.72 0.36 -0.55 8.37 8.31 1u7iB1 LEU 129 HA -0.25 0.19 1.00 -0.75 4.35 4.53 1u7iB1 LEU 129 HB2 -0.20 -0.09 0.11 -0.04 1.64 1.42 1u7iB1 LEU 129 HB3 -0.12 -0.03 0.01 -0.04 1.64 1.46 1u7iB1 LEU 129 HG -0.11 0.05 -0.26 -0.04 1.64 1.28 1u7iB1 LEU 129 HD13 -0.09 0.00 -0.19 -0.04 0.93 0.60 1u7iB1 LEU 129 HD23 -0.01 0.04 -0.22 -0.04 0.89 0.67 1u7iB1 ASN 130 H -0.21 0.70 0.36 -0.55 8.53 8.84 1u7iB1 ASN 130 HA 0.17 0.24 1.07 -0.75 4.76 5.49 1u7iB1 ASN 130 HB2 -0.01 0.00 -0.13 -0.04 2.88 2.70 1u7iB1 ASN 130 HB3 0.11 -0.02 0.06 -0.04 2.79 2.91 1u7iB1 ASN 130 HD21 0.30 -0.01 -0.14 -0.04 7.03 7.14 1u7iB1 ASN 130 HD22 0.31 -0.03 -0.14 -0.04 7.74 7.84 1u7iB1 LEU 131 H 0.13 0.75 0.23 -0.55 8.37 8.94 1u7iB1 LEU 131 HA 0.07 0.24 0.85 -0.75 4.35 4.75 1u7iB1 LEU 131 HB2 0.04 -0.04 -0.14 -0.04 1.64 1.46 1u7iB1 LEU 131 HB3 0.06 -0.10 0.14 -0.04 1.64 1.69 1u7iB1 LEU 131 HG 0.04 0.13 -0.25 -0.04 1.64 1.52 1u7iB1 LEU 131 HD13 0.03 0.04 -0.32 -0.04 0.93 0.64 1u7iB1 LEU 131 HD23 0.02 -0.03 -0.22 -0.04 0.89 0.62 1u7iB1 ALA 132 H 0.10 0.27 0.08 -0.55 8.40 8.30 1u7iB1 ALA 132 HA 0.12 -0.02 0.62 -0.75 4.34 4.31 1u7iB1 ALA 132 HB3 0.10 0.03 0.08 -0.04 1.41 1.58 1u7iB1 GLY 133 H 0.07 0.09 0.14 -0.55 8.43 8.18 1u7iB1 GLY 133 HA2 0.04 0.17 0.53 -0.51 4.01 4.24 1u7iB1 GLY 133 HA3 0.04 0.08 0.19 -0.51 4.01 3.81