============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 30 1.000 20.493 -4.076 66.534 -99.200 -91.000 HIS 44 0.900 28.806 1.696 71.016 -99.200 -91.000 PHE 45 1.000 20.741 2.736 67.217 -99.200 -91.000 PHE 49 1.000 17.618 -7.529 70.158 -99.200 -91.000 HIS 52 0.900 28.165 -5.033 77.133 -99.200 -91.000 TRP 68 1.040 33.507 2.866 75.375 -99.200 -91.000 TRP6 68 1.020 32.393 2.819 73.283 -99.200 -91.000 PHE 77 1.000 15.460 -3.551 71.972 -99.200 -91.000 PHE 79 1.000 15.778 -1.650 67.170 -99.200 -91.000 PHE 91 1.000 27.475 14.860 60.922 -99.200 -91.000 TYR 104 0.840 10.939 7.383 70.401 -99.200 -91.000 PHE 106 1.000 17.261 7.842 69.947 -99.200 -91.000 PHE 108 1.000 24.766 10.352 71.782 -99.200 -91.000 TYR 119 0.840 35.188 3.323 61.955 -99.200 -91.000 PHE 126 1.000 22.160 -4.727 61.799 -99.200 -91.000 PHE 133 1.000 26.730 6.055 51.916 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1slbB1 ALA 1 HA 0.05 -0.04 0.23 -0.75 4.34 3.83 1slbB1 ALA 1 HB3 0.06 -0.02 0.05 -0.04 1.41 1.45 1slbB1 CYS 2 H 0.06 0.19 0.16 -0.55 8.50 8.35 1slbB1 CYS 2 HA 0.09 0.14 1.08 -0.75 4.58 5.13 1slbB1 CYS 2 HB2 0.06 -0.05 0.12 -0.04 2.97 3.06 1slbB1 CYS 2 HB3 0.08 0.09 0.10 -0.04 2.97 3.19 1slbB1 GLY 3 H 0.09 0.56 0.06 -0.55 8.43 8.60 1slbB1 GLY 3 HA2 0.04 0.16 0.80 -0.51 4.01 4.50 1slbB1 GLY 3 HA3 0.06 -0.08 0.32 -0.51 4.01 3.80 1slbB1 LEU 4 H 0.02 0.05 0.14 -0.55 8.37 8.04 1slbB1 LEU 4 HA 0.01 0.10 0.30 -0.75 4.35 4.00 1slbB1 LEU 4 HB2 -0.00 0.06 0.04 -0.04 1.64 1.70 1slbB1 LEU 4 HB3 0.00 0.01 0.12 -0.04 1.64 1.73 1slbB1 LEU 4 HG 0.02 -0.07 -0.01 -0.04 1.64 1.53 1slbB1 LEU 4 HD13 -0.01 -0.01 -0.40 -0.04 0.93 0.47 1slbB1 LEU 4 HD23 0.00 0.02 -0.08 -0.04 0.89 0.79 1slbB1 VAL 5 H -0.01 0.24 0.21 -0.55 8.24 8.12 1slbB1 VAL 5 HA -0.16 0.24 1.00 -0.75 4.13 4.46 1slbB1 VAL 5 HB 0.01 -0.04 0.17 -0.04 2.12 2.23 1slbB1 VAL 5 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.83 1slbB1 VAL 5 HG23 0.05 0.04 -0.04 -0.04 0.95 0.95 1slbB1 ALA 6 H -0.26 0.79 0.34 -0.55 8.40 8.72 1slbB1 ALA 6 HA -0.03 0.18 1.01 -0.75 4.34 4.75 1slbB1 ALA 6 HB3 -0.00 -0.00 -0.03 -0.04 1.41 1.33 1slbB1 SER 7 H 0.00 0.23 0.20 -0.55 8.46 8.35 1slbB1 SER 7 HA 0.06 0.39 1.05 -0.75 4.49 5.22 1slbB1 SER 7 HB2 0.03 0.02 0.01 -0.04 3.95 3.98 1slbB1 SER 7 HB3 0.07 -0.04 0.17 -0.04 3.93 4.08 1slbB1 ASN 8 H 0.03 0.16 0.24 -0.55 8.53 8.42 1slbB1 ASN 8 HA -0.00 -0.03 0.36 -0.75 4.76 4.34 1slbB1 ASN 8 HB2 -0.02 0.19 0.02 -0.04 2.88 3.03 1slbB1 ASN 8 HB3 -0.03 0.02 0.22 -0.04 2.79 2.96 1slbB1 ASN 8 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 1slbB1 ASN 8 HD22 -0.01 0.04 -0.02 -0.04 7.74 7.71 1slbB1 LEU 9 H 0.01 0.22 -0.13 -0.55 8.37 7.93 1slbB1 LEU 9 HA -0.10 0.13 0.33 -0.75 4.35 3.96 1slbB1 LEU 9 HB2 0.03 -0.11 -0.20 -0.04 1.64 1.32 1slbB1 LEU 9 HB3 0.04 0.03 -0.17 -0.04 1.64 1.51 1slbB1 LEU 9 HG 0.32 0.00 -0.16 -0.04 1.64 1.76 1slbB1 LEU 9 HD13 0.07 0.04 -0.37 -0.04 0.93 0.63 1slbB1 LEU 9 HD23 0.08 -0.02 -0.38 -0.04 0.89 0.53 1slbB1 ASN 10 H -0.01 -0.03 0.02 -0.55 8.53 7.96 1slbB1 ASN 10 HA 0.00 -0.02 0.14 -0.75 4.76 4.12 1slbB1 ASN 10 HB2 -0.02 -0.06 -0.18 -0.04 2.88 2.58 1slbB1 ASN 10 HB3 -0.04 0.14 0.01 -0.04 2.79 2.86 1slbB1 ASN 10 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 1slbB1 ASN 10 HD22 -0.01 0.03 0.02 -0.04 7.74 7.74 1slbB1 LEU 11 H 0.00 0.45 -0.08 -0.55 8.37 8.19 1slbB1 LEU 11 HA 0.08 0.08 0.52 -0.75 4.35 4.28 1slbB1 LEU 11 HB2 0.10 0.02 -0.04 -0.04 1.64 1.68 1slbB1 LEU 11 HB3 -0.06 -0.15 0.09 -0.04 1.64 1.48 1slbB1 LEU 11 HG 0.14 0.12 -0.18 -0.04 1.64 1.68 1slbB1 LEU 11 HD13 0.22 -0.01 -0.17 -0.04 0.93 0.93 1slbB1 LEU 11 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.70 1slbB1 LYS 12 H 0.11 0.15 0.16 -0.55 8.42 8.28 1slbB1 LYS 12 HA 0.26 0.22 0.86 -0.75 4.32 4.91 1slbB1 LYS 12 HB2 0.08 -0.03 0.09 -0.04 1.87 1.97 1slbB1 LYS 12 HB3 0.08 0.07 0.13 -0.04 1.79 2.03 1slbB1 LYS 12 HG2 0.08 0.02 -0.05 -0.04 1.46 1.46 1slbB1 LYS 12 HG3 0.06 0.12 -0.22 -0.04 1.46 1.39 1slbB1 LYS 12 HD2 0.04 -0.01 0.02 -0.04 1.69 1.70 1slbB1 LYS 12 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1slbB1 LYS 12 HE2 0.02 0.07 0.04 -0.04 2.99 3.09 1slbB1 LYS 12 HE3 0.04 -0.02 0.04 -0.04 2.99 3.00 1slbB1 PRO 13 HA -0.12 0.01 0.19 -0.51 4.44 4.01 1slbB1 PRO 13 HB2 -0.09 0.04 0.07 -0.04 2.28 2.26 1slbB1 PRO 13 HB3 -0.27 -0.09 0.06 -0.04 2.02 1.68 1slbB1 PRO 13 HG2 -0.15 0.03 0.10 -0.04 2.03 1.97 1slbB1 PRO 13 HG3 -0.66 -0.01 -0.07 -0.04 2.03 1.25 1slbB1 PRO 13 HD2 0.05 0.08 0.23 -0.04 3.68 4.00 1slbB1 PRO 13 HD3 0.24 0.39 0.21 -0.04 3.65 4.46 1slbB1 GLY 14 H -0.00 0.50 0.19 -0.55 8.43 8.57 1slbB1 GLY 14 HA2 -0.00 -0.01 0.40 -0.51 4.01 3.89 1slbB1 GLY 14 HA3 0.01 0.14 0.75 -0.51 4.01 4.40 1slbB1 GLU 15 H 0.10 0.46 -0.34 -0.55 8.60 8.27 1slbB1 GLU 15 HA 0.06 0.10 0.51 -0.75 4.29 4.22 1slbB1 GLU 15 HB2 0.14 0.10 0.08 -0.04 2.09 2.37 1slbB1 GLU 15 HB3 0.11 -0.12 0.06 -0.04 1.99 2.01 1slbB1 GLU 15 HG2 0.07 0.01 0.01 -0.04 2.34 2.38 1slbB1 GLU 15 HG3 0.08 0.14 -0.03 -0.04 2.34 2.48 1slbB1 CYS 16 H 0.06 -0.10 0.25 -0.55 8.50 8.17 1slbB1 CYS 16 HA 0.03 0.23 1.01 -0.75 4.58 5.10 1slbB1 CYS 16 HB2 0.02 0.10 -0.03 -0.04 2.97 3.02 1slbB1 CYS 16 HB3 0.01 -0.05 0.13 -0.04 2.97 3.02 1slbB1 LEU 17 H -0.01 0.79 0.34 -0.55 8.37 8.94 1slbB1 LEU 17 HA -0.13 0.20 0.93 -0.75 4.35 4.59 1slbB1 LEU 17 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.65 1slbB1 LEU 17 HB3 -0.06 -0.06 0.18 -0.04 1.64 1.65 1slbB1 LEU 17 HG -0.05 -0.02 -0.07 -0.04 1.64 1.46 1slbB1 LEU 17 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.74 1slbB1 LEU 17 HD23 -0.27 0.01 -0.20 -0.04 0.89 0.40 1slbB1 ARG 18 H -0.17 0.76 0.31 -0.55 8.46 8.81 1slbB1 ARG 18 HA -0.06 0.24 1.04 -0.75 4.34 4.81 1slbB1 ARG 18 HB2 -0.05 -0.00 -0.05 -0.04 1.90 1.76 1slbB1 ARG 18 HB3 -0.08 -0.10 0.16 -0.04 1.80 1.74 1slbB1 ARG 18 HG2 -0.03 -0.04 -0.16 -0.04 1.67 1.40 1slbB1 ARG 18 HG3 -0.02 0.09 -0.04 -0.04 1.67 1.65 1slbB1 ARG 18 HD2 -0.02 -0.03 -0.09 -0.04 3.22 3.04 1slbB1 ARG 18 HD3 -0.01 0.01 -0.11 -0.04 3.22 3.07 1slbB1 VAL 19 H -0.02 0.69 0.29 -0.55 8.24 8.65 1slbB1 VAL 19 HA -0.03 0.26 1.16 -0.75 4.13 4.77 1slbB1 VAL 19 HB 0.06 -0.03 0.08 -0.04 2.12 2.19 1slbB1 VAL 19 HG13 0.14 0.00 -0.08 -0.04 0.97 0.99 1slbB1 VAL 19 HG23 -0.04 -0.00 -0.21 -0.04 0.95 0.65 1slbB1 ARG 20 H 0.02 0.63 0.33 -0.55 8.46 8.89 1slbB1 ARG 20 HA 0.11 0.27 1.11 -0.75 4.34 5.08 1slbB1 ARG 20 HB2 0.02 -0.02 -0.07 -0.04 1.90 1.79 1slbB1 ARG 20 HB3 0.00 -0.05 0.05 -0.04 1.80 1.76 1slbB1 ARG 20 HG2 0.01 -0.01 -0.21 -0.04 1.67 1.41 1slbB1 ARG 20 HG3 0.04 0.03 -0.22 -0.04 1.67 1.49 1slbB1 ARG 20 HD2 0.01 0.00 -0.11 -0.04 3.22 3.08 1slbB1 ARG 20 HD3 -0.00 -0.02 -0.12 -0.04 3.22 3.03 1slbB1 GLY 21 H 0.15 0.81 0.35 -0.55 8.43 9.19 1slbB1 GLY 21 HA2 -0.25 -0.02 0.72 -0.51 4.01 3.95 1slbB1 GLY 21 HA3 -0.72 -0.02 0.27 -0.51 4.01 3.04 1slbB1 GLU 22 H -0.54 0.49 0.29 -0.55 8.60 8.30 1slbB1 GLU 22 HA -0.05 0.27 1.26 -0.75 4.29 5.01 1slbB1 GLU 22 HB2 -0.10 -0.03 -0.05 -0.04 2.09 1.87 1slbB1 GLU 22 HB3 -0.16 -0.06 0.10 -0.04 1.99 1.84 1slbB1 GLU 22 HG2 -0.06 0.06 -0.38 -0.04 2.34 1.91 1slbB1 GLU 22 HG3 -0.04 0.12 -0.26 -0.04 2.34 2.11 1slbB1 VAL 23 H 0.01 0.75 0.33 -0.55 8.24 8.78 1slbB1 VAL 23 HA -0.02 0.14 0.70 -0.75 4.13 4.20 1slbB1 VAL 23 HB 0.04 -0.07 0.20 -0.04 2.12 2.24 1slbB1 VAL 23 HG13 0.02 0.05 -0.01 -0.04 0.97 0.99 1slbB1 VAL 23 HG23 -0.17 0.00 -0.02 -0.04 0.95 0.72 1slbB1 ALA 24 H -0.04 0.49 0.19 -0.55 8.40 8.48 1slbB1 ALA 24 HA -0.05 0.14 0.49 -0.75 4.34 4.16 1slbB1 ALA 24 HB3 -0.04 -0.01 -0.01 -0.04 1.41 1.30 1slbB1 ALA 25 H -0.05 0.17 0.15 -0.55 8.40 8.13 1slbB1 ALA 25 HA -0.05 0.12 0.43 -0.75 4.34 4.08 1slbB1 ALA 25 HB3 -0.03 0.02 0.10 -0.04 1.41 1.47 1slbB1 ASP 26 H -0.06 0.05 -0.10 -0.55 8.40 7.74 1slbB1 ASP 26 HA -0.07 0.22 0.54 -0.75 4.63 4.57 1slbB1 ASP 26 HB2 -0.04 0.05 0.15 -0.04 2.71 2.83 1slbB1 ASP 26 HB3 -0.03 0.00 0.05 -0.04 2.70 2.68 1slbB1 ALA 27 H -0.22 0.39 -0.82 -0.55 8.40 7.21 1slbB1 ALA 27 HA -0.13 -0.07 0.47 -0.75 4.34 3.85 1slbB1 ALA 27 HB3 -0.64 0.02 0.06 -0.04 1.41 0.81 1slbB1 LYS 28 H -0.02 0.11 0.35 -0.55 8.42 8.31 1slbB1 LYS 28 HA 0.04 0.16 0.74 -0.75 4.32 4.51 1slbB1 LYS 28 HB2 0.01 -0.05 0.24 -0.04 1.87 2.03 1slbB1 LYS 28 HB3 0.01 -0.00 0.06 -0.04 1.79 1.81 1slbB1 LYS 28 HG2 -0.03 -0.06 0.11 -0.04 1.46 1.45 1slbB1 LYS 28 HG3 -0.01 0.11 0.16 -0.04 1.46 1.69 1slbB1 LYS 28 HD2 -0.03 0.07 -0.11 -0.04 1.69 1.57 1slbB1 LYS 28 HD3 -0.02 -0.03 0.08 -0.04 1.68 1.67 1slbB1 LYS 28 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.90 1slbB1 LYS 28 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.92 1slbB1 SER 29 H 0.15 0.16 0.26 -0.55 8.46 8.49 1slbB1 SER 29 HA 0.49 0.09 0.37 -0.75 4.49 4.69 1slbB1 SER 29 HB2 -0.04 0.37 0.25 -0.04 3.95 4.49 1slbB1 SER 29 HB3 0.08 0.07 -0.12 -0.04 3.93 3.92 1slbB1 PHE 30 H -0.25 0.73 0.28 -0.55 8.34 8.55 1slbB1 PHE 30 HA 0.02 0.02 0.51 -0.75 4.62 4.41 1slbB1 PHE 30 HB2 -0.10 0.07 0.01 -0.04 3.15 3.09 1slbB1 PHE 30 HB3 0.07 0.05 -0.24 -0.04 3.06 2.90 1slbB1 PHE 30 HD2 -0.19 -0.03 -0.31 -0.04 7.28 6.71 1slbB1 PHE 30 HE2 -0.41 -0.00 -0.20 -0.04 7.38 6.73 1slbB1 PHE 30 HZ -1.57 -0.01 -0.16 -0.04 7.32 5.54 1slbB1 LEU 31 H 0.13 0.40 0.15 -0.55 8.37 8.51 1slbB1 LEU 31 HA -0.29 0.37 0.90 -0.75 4.35 4.58 1slbB1 LEU 31 HB2 -0.13 0.02 -0.14 -0.04 1.64 1.35 1slbB1 LEU 31 HB3 -0.15 0.04 -0.32 -0.04 1.64 1.16 1slbB1 LEU 31 HG 0.11 -0.11 -0.26 -0.04 1.64 1.34 1slbB1 LEU 31 HD13 0.20 0.01 -0.52 -0.04 0.93 0.58 1slbB1 LEU 31 HD23 0.19 0.01 -0.24 -0.04 0.89 0.81 1slbB1 LEU 32 H -0.02 0.60 0.26 -0.55 8.37 8.67 1slbB1 LEU 32 HA 0.12 0.29 0.98 -0.75 4.35 4.98 1slbB1 LEU 32 HB2 0.21 -0.03 0.07 -0.04 1.64 1.85 1slbB1 LEU 32 HB3 0.09 -0.01 -0.03 -0.04 1.64 1.65 1slbB1 LEU 32 HG 0.08 0.01 -0.39 -0.04 1.64 1.29 1slbB1 LEU 32 HD13 0.11 -0.01 -0.14 -0.04 0.93 0.85 1slbB1 LEU 32 HD23 0.15 0.01 -0.01 -0.04 0.89 1.01 1slbB1 ASN 33 H 0.13 0.66 0.34 -0.55 8.53 9.11 1slbB1 ASN 33 HA 0.22 0.34 1.13 -0.75 4.76 5.69 1slbB1 ASN 33 HB2 0.26 -0.04 0.03 -0.04 2.88 3.09 1slbB1 ASN 33 HB3 0.30 -0.03 -0.12 -0.04 2.79 2.90 1slbB1 ASN 33 HD21 0.35 0.03 -0.20 -0.04 7.03 7.17 1slbB1 ASN 33 HD22 0.28 -0.03 -0.16 -0.04 7.74 7.79 1slbB1 LEU 34 H 0.15 0.53 0.29 -0.55 8.37 8.81 1slbB1 LEU 34 HA 0.11 0.44 0.98 -0.75 4.35 5.12 1slbB1 LEU 34 HB2 0.05 -0.05 0.14 -0.04 1.64 1.73 1slbB1 LEU 34 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 1slbB1 LEU 34 HG 0.01 0.08 -0.06 -0.04 1.64 1.63 1slbB1 LEU 34 HD13 0.04 -0.06 -0.42 -0.04 0.93 0.45 1slbB1 LEU 34 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 1slbB1 GLY 35 H 0.14 0.51 0.30 -0.55 8.43 8.83 1slbB1 GLY 35 HA2 0.02 -0.01 0.51 -0.51 4.01 4.03 1slbB1 GLY 35 HA3 0.05 0.23 0.75 -0.51 4.01 4.52 1slbB1 LYS 36 H -0.02 0.52 0.38 -0.55 8.42 8.75 1slbB1 LYS 36 HA 0.03 0.02 0.98 -0.75 4.32 4.60 1slbB1 LYS 36 HB2 -0.00 0.03 0.15 -0.04 1.87 2.00 1slbB1 LYS 36 HB3 0.00 0.01 0.13 -0.04 1.79 1.90 1slbB1 LYS 36 HG2 -0.04 0.04 0.15 -0.04 1.46 1.57 1slbB1 LYS 36 HG3 -0.06 -0.01 -0.19 -0.04 1.46 1.16 1slbB1 LYS 36 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 1slbB1 LYS 36 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 1slbB1 LYS 36 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1slbB1 LYS 36 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.97 1slbB1 ASP 37 H -0.17 0.39 0.20 -0.55 8.40 8.28 1slbB1 ASP 37 HA -0.55 0.17 0.33 -0.75 4.63 3.83 1slbB1 ASP 37 HB2 -0.22 -0.06 0.14 -0.04 2.71 2.53 1slbB1 ASP 37 HB3 -0.12 0.23 0.05 -0.04 2.70 2.82 1slbB1 ASP 38 H -0.53 0.22 0.06 -0.55 8.40 7.60 1slbB1 ASP 38 HA -0.46 0.12 0.22 -0.75 4.63 3.76 1slbB1 ASP 38 HB2 -0.19 0.03 0.04 -0.04 2.71 2.55 1slbB1 ASP 38 HB3 -0.16 0.02 -0.02 -0.04 2.70 2.50 1slbB1 ASN 39 H -0.21 0.07 -0.30 -0.55 8.53 7.54 1slbB1 ASN 39 HA -0.25 0.24 0.58 -0.75 4.76 4.58 1slbB1 ASN 39 HB2 -0.13 -0.00 -0.07 -0.04 2.88 2.64 1slbB1 ASN 39 HB3 -0.14 -0.05 -0.12 -0.04 2.79 2.44 1slbB1 ASN 39 HD21 -0.12 0.05 -0.09 -0.04 7.03 6.83 1slbB1 ASN 39 HD22 -0.19 -0.02 -0.07 -0.04 7.74 7.42 1slbB1 ASN 40 H -0.20 0.41 -0.67 -0.55 8.53 7.52 1slbB1 ASN 40 HA -0.10 0.34 0.77 -0.75 4.76 5.02 1slbB1 ASN 40 HB2 -0.09 -0.13 0.10 -0.04 2.88 2.71 1slbB1 ASN 40 HB3 -0.05 0.03 0.11 -0.04 2.79 2.84 1slbB1 ASN 40 HD21 -0.07 0.08 -0.12 -0.04 7.03 6.87 1slbB1 ASN 40 HD22 -0.10 -0.14 -0.37 -0.04 7.74 7.09 1slbB1 LEU 41 H -0.07 0.38 0.14 -0.55 8.37 8.28 1slbB1 LEU 41 HA 0.04 0.06 1.03 -0.75 4.35 4.73 1slbB1 LEU 41 HB2 0.05 -0.03 -0.07 -0.04 1.64 1.55 1slbB1 LEU 41 HB3 0.14 0.05 -0.14 -0.04 1.64 1.66 1slbB1 LEU 41 HG -0.10 -0.03 -0.35 -0.04 1.64 1.12 1slbB1 LEU 41 HD13 0.06 0.01 -0.15 -0.04 0.93 0.81 1slbB1 LEU 41 HD23 0.13 -0.04 -0.45 -0.04 0.89 0.49 1slbB1 CYS 42 H 0.09 0.40 0.49 -0.55 8.50 8.93 1slbB1 CYS 42 HA 0.17 0.03 0.72 -0.75 4.58 4.74 1slbB1 CYS 42 HB2 0.20 0.01 0.11 -0.04 2.97 3.25 1slbB1 CYS 42 HB3 0.12 -0.10 0.08 -0.04 2.97 3.03 1slbB1 LEU 43 H 0.15 0.31 0.07 -0.55 8.37 8.35 1slbB1 LEU 43 HA 0.10 0.28 0.77 -0.75 4.35 4.74 1slbB1 LEU 43 HB2 0.15 0.05 -0.23 -0.04 1.64 1.56 1slbB1 LEU 43 HB3 0.08 -0.09 0.07 -0.04 1.64 1.66 1slbB1 LEU 43 HG 0.02 -0.04 -0.26 -0.04 1.64 1.32 1slbB1 LEU 43 HD13 -0.26 0.02 -0.04 -0.04 0.93 0.60 1slbB1 LEU 43 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.67 1slbB1 HIS 44 H 0.10 0.61 0.16 -0.55 8.41 8.74 1slbB1 HIS 44 HA 0.15 0.18 0.87 -0.75 4.63 5.08 1slbB1 HIS 44 HB2 0.49 -0.04 -0.13 -0.04 3.26 3.54 1slbB1 HIS 44 HB3 0.21 -0.08 0.07 -0.04 3.20 3.36 1slbB1 HIS 44 HD2 -0.37 -0.03 -0.15 -0.04 6.97 6.37 1slbB1 HIS 44 HE1 0.05 -0.01 -0.21 -0.04 7.75 7.53 1slbB1 PHE 45 H 0.08 0.53 0.04 -0.55 8.34 8.45 1slbB1 PHE 45 HA -0.21 0.06 0.59 -0.75 4.62 4.30 1slbB1 PHE 45 HB2 -0.10 -0.03 0.01 -0.04 3.15 2.99 1slbB1 PHE 45 HB3 -0.12 -0.02 0.20 -0.04 3.06 3.07 1slbB1 PHE 45 HD2 -0.05 -0.02 -0.10 -0.04 7.28 7.06 1slbB1 PHE 45 HE2 0.12 0.00 -0.14 -0.04 7.38 7.32 1slbB1 PHE 45 HZ 0.24 0.00 -0.12 -0.04 7.32 7.40 1slbB1 ASN 46 H -0.54 0.59 0.25 -0.55 8.53 8.29 1slbB1 ASN 46 HA -0.68 0.34 1.22 -0.75 4.76 4.89 1slbB1 ASN 46 HB2 -0.86 -0.08 -0.31 -0.04 2.88 1.59 1slbB1 ASN 46 HB3 -0.45 0.08 0.13 -0.04 2.79 2.52 1slbB1 ASN 46 HD21 -0.14 -0.17 -0.22 -0.04 7.03 6.46 1slbB1 ASN 46 HD22 -0.40 0.58 0.02 -0.04 7.74 7.90 1slbB1 PRO 47 HA -0.39 0.05 0.55 -0.51 4.44 4.15 1slbB1 PRO 47 HB2 -1.82 -0.07 0.03 -0.04 2.28 0.38 1slbB1 PRO 47 HB3 -0.91 0.03 -0.07 -0.04 2.02 1.03 1slbB1 PRO 47 HG2 -1.74 0.01 -0.10 -0.04 2.03 0.16 1slbB1 PRO 47 HG3 -1.27 0.01 -0.08 -0.04 2.03 0.64 1slbB1 PRO 47 HD2 -1.42 0.31 0.09 -0.04 3.68 2.62 1slbB1 PRO 47 HD3 -1.58 0.05 -0.33 -0.04 3.65 1.75 1slbB1 ARG 48 H -0.25 0.71 0.24 -0.55 8.46 8.61 1slbB1 ARG 48 HA -0.08 0.08 1.02 -0.75 4.34 4.60 1slbB1 ARG 48 HB2 -0.20 -0.06 0.14 -0.04 1.90 1.74 1slbB1 ARG 48 HB3 -0.08 -0.03 0.08 -0.04 1.80 1.72 1slbB1 ARG 48 HG2 -0.22 0.07 -0.33 -0.04 1.67 1.15 1slbB1 ARG 48 HG3 -0.17 -0.02 0.02 -0.04 1.67 1.47 1slbB1 ARG 48 HD2 0.04 -0.09 -0.11 -0.04 3.22 3.02 1slbB1 ARG 48 HD3 -0.07 -0.03 -0.13 -0.04 3.22 2.94 1slbB1 PHE 49 H 0.29 0.33 0.06 -0.55 8.34 8.48 1slbB1 PHE 49 HA -0.28 0.00 0.53 -0.75 4.62 4.12 1slbB1 PHE 49 HB2 0.05 0.10 0.07 -0.04 3.15 3.33 1slbB1 PHE 49 HB3 0.06 -0.01 0.06 -0.04 3.06 3.13 1slbB1 PHE 49 HD2 0.24 -0.00 -0.31 -0.04 7.28 7.17 1slbB1 PHE 49 HE2 0.46 -0.03 -0.40 -0.04 7.38 7.37 1slbB1 PHE 49 HZ 0.25 -0.03 -0.28 -0.04 7.32 7.23 1slbB1 ASN 50 H 0.12 0.59 0.08 -0.55 8.53 8.77 1slbB1 ASN 50 HA -0.04 0.18 0.64 -0.75 4.76 4.79 1slbB1 ASN 50 HB2 0.05 -0.00 -0.21 -0.04 2.88 2.67 1slbB1 ASN 50 HB3 0.01 -0.05 0.22 -0.04 2.79 2.92 1slbB1 ASN 50 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.90 1slbB1 ASN 50 HD22 -0.02 -0.06 -0.08 -0.04 7.74 7.54 1slbB1 ALA 51 H -0.05 0.70 0.16 -0.55 8.40 8.66 1slbB1 ALA 51 HA -0.12 0.04 0.56 -0.75 4.34 4.06 1slbB1 ALA 51 HB3 -0.07 0.03 -0.09 -0.04 1.41 1.24 1slbB1 HIS 52 H -0.31 0.18 0.12 -0.55 8.41 7.86 1slbB1 HIS 52 HA -0.04 0.04 0.32 -0.75 4.63 4.19 1slbB1 HIS 52 HB2 -0.09 0.15 0.03 -0.04 3.26 3.32 1slbB1 HIS 52 HB3 -0.08 0.02 0.19 -0.04 3.20 3.29 1slbB1 HIS 52 HD2 -0.08 0.05 -0.24 -0.04 6.97 6.65 1slbB1 HIS 52 HE1 -0.03 0.02 -0.03 -0.04 7.75 7.67 1slbB1 GLY 53 H -0.03 0.02 -0.44 -0.55 8.43 7.43 1slbB1 GLY 53 HA2 -0.03 -0.02 0.22 -0.51 4.01 3.68 1slbB1 GLY 53 HA3 -0.02 0.16 0.59 -0.51 4.01 4.23 1slbB1 ASP 54 H -0.03 0.54 -0.34 -0.55 8.40 8.02 1slbB1 ASP 54 HA -0.08 0.16 0.90 -0.75 4.63 4.86 1slbB1 ASP 54 HB2 -0.09 0.07 0.07 -0.04 2.71 2.72 1slbB1 ASP 54 HB3 -0.13 0.01 -0.08 -0.04 2.70 2.46 1slbB1 VAL 55 H -0.11 0.21 0.14 -0.55 8.24 7.93 1slbB1 VAL 55 HA -0.13 0.31 0.91 -0.75 4.13 4.46 1slbB1 VAL 55 HB -0.09 -0.04 0.18 -0.04 2.12 2.12 1slbB1 VAL 55 HG13 -0.09 0.02 -0.03 -0.04 0.97 0.83 1slbB1 VAL 55 HG23 -0.05 -0.01 -0.05 -0.04 0.95 0.79 1slbB1 ASN 56 H -0.42 0.56 0.35 -0.55 8.53 8.48 1slbB1 ASN 56 HA -1.75 -0.01 0.35 -0.75 4.76 2.59 1slbB1 ASN 56 HB2 -0.25 0.04 -0.19 -0.04 2.88 2.44 1slbB1 ASN 56 HB3 -0.34 -0.04 0.26 -0.04 2.79 2.64 1slbB1 ASN 56 HD21 0.13 -0.01 0.08 -0.04 7.03 7.19 1slbB1 ASN 56 HD22 0.09 -0.01 0.10 -0.04 7.74 7.88 1slbB1 THR 57 H -0.46 0.39 -0.20 -0.55 8.28 7.47 1slbB1 THR 57 HA -0.17 0.28 0.96 -0.75 4.39 4.70 1slbB1 THR 57 HB -0.17 -0.09 -0.10 -0.04 4.32 3.92 1slbB1 THR 57 HG23 -0.11 0.02 -0.17 -0.04 1.22 0.91 1slbB1 ILE 58 H -0.09 0.58 0.24 -0.55 8.25 8.44 1slbB1 ILE 58 HA -0.23 0.07 0.74 -0.75 4.18 4.00 1slbB1 ILE 58 HB -0.10 -0.06 0.20 -0.04 1.89 1.89 1slbB1 ILE 58 HG12 -0.02 -0.07 -0.07 -0.04 1.49 1.28 1slbB1 ILE 58 HG13 0.21 0.13 -0.05 -0.04 1.21 1.45 1slbB1 ILE 58 HG23 -0.10 -0.02 -0.27 -0.04 0.93 0.49 1slbB1 ILE 58 HD13 0.34 -0.03 -0.03 -0.04 0.88 1.11 1slbB1 VAL 59 H -0.29 0.74 0.23 -0.55 8.24 8.38 1slbB1 VAL 59 HA -0.12 0.23 1.08 -0.75 4.13 4.56 1slbB1 VAL 59 HB -0.22 0.04 0.16 -0.04 2.12 2.06 1slbB1 VAL 59 HG13 -0.14 -0.02 -0.15 -0.04 0.97 0.62 1slbB1 VAL 59 HG23 -0.14 0.01 -0.11 -0.04 0.95 0.66 1slbB1 CYS 60 H -0.06 0.73 0.42 -0.55 8.50 9.04 1slbB1 CYS 60 HA -0.20 0.42 1.07 -0.75 4.58 5.11 1slbB1 CYS 60 HB2 -0.07 0.02 0.11 -0.04 2.97 2.99 1slbB1 CYS 60 HB3 -0.99 -0.01 -0.01 -0.04 2.97 1.92 1slbB1 ASN 61 H -0.08 0.25 0.28 -0.55 8.53 8.44 1slbB1 ASN 61 HA 0.36 0.22 0.57 -0.75 4.76 5.16 1slbB1 ASN 61 HB2 0.07 0.00 -0.34 -0.04 2.88 2.57 1slbB1 ASN 61 HB3 0.36 0.00 -0.08 -0.04 2.79 3.04 1slbB1 ASN 61 HD21 0.14 0.53 -0.18 -0.04 7.03 7.48 1slbB1 ASN 61 HD22 -0.07 -0.06 -0.12 -0.04 7.74 7.45 1slbB1 SER 62 H 0.38 0.13 0.18 -0.55 8.46 8.60 1slbB1 SER 62 HA 0.30 0.23 0.62 -0.75 4.49 4.89 1slbB1 SER 62 HB2 0.17 0.03 0.12 -0.04 3.95 4.23 1slbB1 SER 62 HB3 0.34 0.08 0.06 -0.04 3.93 4.36 1slbB1 LYS 63 H 0.06 0.58 0.19 -0.55 8.42 8.69 1slbB1 LYS 63 HA -0.16 0.31 0.59 -0.75 4.32 4.31 1slbB1 LYS 63 HB2 -0.50 0.04 -0.32 -0.04 1.87 1.05 1slbB1 LYS 63 HB3 -0.28 -0.29 -0.08 -0.04 1.79 1.10 1slbB1 LYS 63 HG2 -0.50 -0.15 -0.42 -0.04 1.46 0.34 1slbB1 LYS 63 HG3 -1.18 0.07 -0.43 -0.04 1.46 -0.13 1slbB1 LYS 63 HD2 -1.25 -0.02 -0.16 -0.04 1.69 0.21 1slbB1 LYS 63 HD3 -0.52 0.16 -0.08 -0.04 1.68 1.20 1slbB1 LYS 63 HE2 -0.56 -0.05 -0.08 -0.04 2.99 2.25 1slbB1 LYS 63 HE3 -1.45 0.04 -0.13 -0.04 2.99 1.41 1slbB1 ASP 64 H -0.08 0.86 0.14 -0.55 8.40 8.77 1slbB1 ASP 64 HA -0.05 0.09 1.06 -0.75 4.63 4.98 1slbB1 ASP 64 HB2 0.00 -0.02 -0.04 -0.04 2.71 2.61 1slbB1 ASP 64 HB3 -0.02 0.04 0.12 -0.04 2.70 2.80 1slbB1 ALA 65 H -0.09 0.16 0.20 -0.55 8.40 8.13 1slbB1 ALA 65 HA -0.09 -0.03 0.32 -0.75 4.34 3.79 1slbB1 ALA 65 HB3 -0.05 0.04 0.01 -0.04 1.41 1.36 1slbB1 GLY 66 H -0.20 0.28 -0.41 -0.55 8.43 7.54 1slbB1 GLY 66 HA2 -0.28 -0.05 0.24 -0.51 4.01 3.41 1slbB1 GLY 66 HA3 -0.16 0.18 0.75 -0.51 4.01 4.27 1slbB1 ALA 67 H -0.14 0.61 -0.26 -0.55 8.40 8.06 1slbB1 ALA 67 HA -0.10 0.13 0.84 -0.75 4.34 4.45 1slbB1 ALA 67 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 1slbB1 TRP 68 H 0.06 0.14 0.17 -0.55 7.97 7.79 1slbB1 TRP 68 HA -0.01 0.13 0.61 -0.75 4.62 4.59 1slbB1 TRP 68 HB2 -0.03 -0.02 0.12 -0.04 3.23 3.26 1slbB1 TRP 68 HB3 -0.02 0.07 0.06 -0.04 3.23 3.30 1slbB1 TRP 68 HD1 -0.05 -0.00 0.05 -0.04 7.22 7.17 1slbB1 TRP 68 HE1 -0.09 -0.01 -0.03 -0.04 10.20 10.03 1slbB1 TRP 68 HE3 -0.06 0.16 -0.10 -0.04 7.59 7.54 1slbB1 TRP 68 HZ2 -0.23 -0.00 -0.09 -0.04 7.44 7.07 1slbB1 TRP 68 HZ3 -0.30 -0.05 -0.24 -0.04 7.13 6.49 1slbB1 TRP 68 HH2 -0.76 -0.02 -0.15 -0.04 7.19 6.22 1slbB1 GLY 69 H 0.33 0.40 0.22 -0.55 8.43 8.83 1slbB1 GLY 69 HA2 0.12 0.16 0.64 -0.51 4.01 4.42 1slbB1 GLY 69 HA3 0.16 -0.07 0.36 -0.51 4.01 3.95 1slbB1 ALA 70 H 0.11 0.09 0.15 -0.55 8.40 8.20 1slbB1 ALA 70 HA 0.07 0.08 0.61 -0.75 4.34 4.36 1slbB1 ALA 70 HB3 0.06 0.01 0.11 -0.04 1.41 1.56 1slbB1 GLU 71 H 0.05 0.09 0.20 -0.55 8.60 8.39 1slbB1 GLU 71 HA 0.12 0.25 0.72 -0.75 4.29 4.62 1slbB1 GLU 71 HB2 -0.00 -0.05 0.07 -0.04 2.09 2.06 1slbB1 GLU 71 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 1slbB1 GLU 71 HG2 -0.05 0.01 -0.07 -0.04 2.34 2.18 1slbB1 GLU 71 HG3 -0.02 0.01 0.06 -0.04 2.34 2.35 1slbB1 GLN 72 H 0.12 0.69 0.43 -0.55 8.47 9.16 1slbB1 GLN 72 HA 0.09 0.10 0.83 -0.75 4.36 4.63 1slbB1 GLN 72 HB2 0.30 0.02 0.03 -0.04 2.15 2.46 1slbB1 GLN 72 HB3 0.39 -0.03 0.17 -0.04 2.02 2.51 1slbB1 GLN 72 HG2 0.14 -0.00 -0.22 -0.04 2.40 2.27 1slbB1 GLN 72 HG3 0.13 -0.00 0.07 -0.04 2.39 2.55 1slbB1 GLN 72 HE21 0.53 0.48 0.20 -0.04 6.97 8.14 1slbB1 GLN 72 HE22 0.32 -0.08 -0.07 -0.04 7.69 7.81 1slbB1 ARG 73 H 0.01 0.18 0.16 -0.55 8.46 8.26 1slbB1 ARG 73 HA -0.07 0.44 1.17 -0.75 4.34 5.13 1slbB1 ARG 73 HB2 -0.03 -0.05 0.08 -0.04 1.90 1.86 1slbB1 ARG 73 HB3 -0.07 0.02 -0.03 -0.04 1.80 1.68 1slbB1 ARG 73 HG2 -0.09 0.10 -0.07 -0.04 1.67 1.56 1slbB1 ARG 73 HG3 -0.05 -0.07 -0.24 -0.04 1.67 1.27 1slbB1 ARG 73 HD2 -0.06 -0.01 -0.06 -0.04 3.22 3.05 1slbB1 ARG 73 HD3 -0.08 0.02 -0.10 -0.04 3.22 3.02 1slbB1 GLU 74 H -0.13 0.64 0.34 -0.55 8.60 8.91 1slbB1 GLU 74 HA -0.13 0.13 0.94 -0.75 4.29 4.47 1slbB1 GLU 74 HB2 -0.29 0.02 0.15 -0.04 2.09 1.93 1slbB1 GLU 74 HB3 -0.35 -0.09 0.09 -0.04 1.99 1.60 1slbB1 GLU 74 HG2 -0.33 0.01 -0.27 -0.04 2.34 1.71 1slbB1 GLU 74 HG3 -1.66 0.00 -0.08 -0.04 2.34 0.56 1slbB1 SER 75 H -0.10 0.15 0.14 -0.55 8.46 8.11 1slbB1 SER 75 HA -0.09 0.24 0.71 -0.75 4.49 4.61 1slbB1 SER 75 HB2 -0.07 0.02 0.11 -0.04 3.95 3.97 1slbB1 SER 75 HB3 -0.06 0.04 0.08 -0.04 3.93 3.94 1slbB1 ALA 76 H -0.19 -0.01 -0.21 -0.55 8.40 7.45 1slbB1 ALA 76 HA -0.21 0.09 0.60 -0.75 4.34 4.07 1slbB1 ALA 76 HB3 -0.60 -0.01 0.05 -0.04 1.41 0.81 1slbB1 PHE 77 H -0.01 0.19 0.06 -0.55 8.34 8.03 1slbB1 PHE 77 HA -0.05 0.14 0.77 -0.75 4.62 4.72 1slbB1 PHE 77 HB2 -0.10 0.27 -0.25 -0.04 3.15 3.04 1slbB1 PHE 77 HB3 -0.08 0.01 0.21 -0.04 3.06 3.15 1slbB1 PHE 77 HD2 -0.06 0.04 -0.11 -0.04 7.28 7.11 1slbB1 PHE 77 HE2 -0.41 -0.04 -0.20 -0.04 7.38 6.69 1slbB1 PHE 77 HZ -2.06 -0.05 -0.34 -0.04 7.32 4.83 1slbB1 PRO 78 HA -0.23 0.16 0.43 -0.51 4.44 4.29 1slbB1 PRO 78 HB2 -0.33 0.01 0.19 -0.04 2.28 2.11 1slbB1 PRO 78 HB3 -0.24 0.00 0.08 -0.04 2.02 1.82 1slbB1 PRO 78 HG2 -1.17 0.08 -0.06 -0.04 2.03 0.84 1slbB1 PRO 78 HG3 -0.33 -0.10 0.02 -0.04 2.03 1.58 1slbB1 PRO 78 HD2 -0.51 0.20 -0.08 -0.04 3.68 3.26 1slbB1 PRO 78 HD3 -0.28 0.03 -0.23 -0.04 3.65 3.13 1slbB1 PHE 79 H -0.69 0.31 -0.70 -0.55 8.34 6.70 1slbB1 PHE 79 HA -0.09 0.17 0.87 -0.75 4.62 4.82 1slbB1 PHE 79 HB2 -1.21 0.01 -0.16 -0.04 3.15 1.75 1slbB1 PHE 79 HB3 -0.00 0.02 -0.13 -0.04 3.06 2.90 1slbB1 PHE 79 HD2 -0.92 0.03 -0.16 -0.04 7.28 6.19 1slbB1 PHE 79 HE2 -0.02 0.04 -0.11 -0.04 7.38 7.25 1slbB1 PHE 79 HZ 0.26 -0.00 -0.09 -0.04 7.32 7.44 1slbB1 GLN 80 H 0.24 0.19 0.14 -0.55 8.47 8.50 1slbB1 GLN 80 HA 0.33 0.22 0.86 -0.75 4.36 5.01 1slbB1 GLN 80 HB2 0.11 -0.07 0.05 -0.04 2.15 2.19 1slbB1 GLN 80 HB3 0.12 0.11 0.04 -0.04 2.02 2.25 1slbB1 GLN 80 HG2 0.08 -0.04 -0.39 -0.04 2.40 2.01 1slbB1 GLN 80 HG3 0.06 -0.03 -0.07 -0.04 2.39 2.32 1slbB1 GLN 80 HE21 0.08 -0.02 -0.01 -0.04 6.97 6.99 1slbB1 GLN 80 HE22 0.06 -0.03 -0.08 -0.04 7.69 7.59 1slbB1 PRO 81 HA -0.13 0.03 0.48 -0.51 4.44 4.31 1slbB1 PRO 81 HB2 -0.03 -0.03 0.13 -0.04 2.28 2.32 1slbB1 PRO 81 HB3 -0.18 0.13 0.25 -0.04 2.02 2.18 1slbB1 PRO 81 HG2 0.02 0.04 0.13 -0.04 2.03 2.17 1slbB1 PRO 81 HG3 -0.23 0.05 0.09 -0.04 2.03 1.90 1slbB1 PRO 81 HD2 0.13 0.08 0.22 -0.04 3.68 4.07 1slbB1 PRO 81 HD3 0.37 0.16 0.20 -0.04 3.65 4.35 1slbB1 GLY 82 H -0.06 0.36 -0.39 -0.55 8.43 7.79 1slbB1 GLY 82 HA2 -0.02 0.07 0.18 -0.51 4.01 3.72 1slbB1 GLY 82 HA3 -0.01 -0.03 0.21 -0.51 4.01 3.67 1slbB1 SER 83 H 0.05 0.20 -0.30 -0.55 8.46 7.86 1slbB1 SER 83 HA 0.03 0.18 0.87 -0.75 4.49 4.81 1slbB1 SER 83 HB2 0.06 -0.02 0.05 -0.04 3.95 4.00 1slbB1 SER 83 HB3 0.06 0.05 -0.06 -0.04 3.93 3.95 1slbB1 VAL 84 H 0.03 0.18 0.17 -0.55 8.24 8.07 1slbB1 VAL 84 HA 0.02 0.19 0.98 -0.75 4.13 4.56 1slbB1 VAL 84 HB 0.01 -0.02 0.21 -0.04 2.12 2.28 1slbB1 VAL 84 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 1slbB1 VAL 84 HG23 -0.01 -0.00 -0.04 -0.04 0.95 0.86 1slbB1 VAL 85 H 0.12 0.48 0.31 -0.55 8.24 8.60 1slbB1 VAL 85 HA 0.11 0.18 1.06 -0.75 4.13 4.73 1slbB1 VAL 85 HB 0.19 -0.04 0.01 -0.04 2.12 2.25 1slbB1 VAL 85 HG13 0.47 -0.01 -0.24 -0.04 0.97 1.15 1slbB1 VAL 85 HG23 0.28 -0.01 -0.14 -0.04 0.95 1.04 1slbB1 GLU 86 H 0.10 0.21 0.23 -0.55 8.60 8.60 1slbB1 GLU 86 HA 0.10 0.16 1.02 -0.75 4.29 4.82 1slbB1 GLU 86 HB2 0.04 -0.03 -0.02 -0.04 2.09 2.04 1slbB1 GLU 86 HB3 0.05 0.01 0.07 -0.04 1.99 2.07 1slbB1 GLU 86 HG2 0.03 0.08 -0.28 -0.04 2.34 2.13 1slbB1 GLU 86 HG3 0.02 -0.04 -0.14 -0.04 2.34 2.14 1slbB1 VAL 87 H 0.07 0.72 0.37 -0.55 8.24 8.84 1slbB1 VAL 87 HA 0.05 0.25 0.84 -0.75 4.13 4.52 1slbB1 VAL 87 HB 0.03 -0.01 0.04 -0.04 2.12 2.14 1slbB1 VAL 87 HG13 -0.25 -0.00 -0.10 -0.04 0.97 0.58 1slbB1 VAL 87 HG23 0.29 -0.02 -0.29 -0.04 0.95 0.89 1slbB1 CYS 88 H -0.07 0.61 0.31 -0.55 8.50 8.81 1slbB1 CYS 88 HA -0.06 0.26 1.06 -0.75 4.58 5.09 1slbB1 CYS 88 HB2 -0.03 0.00 -0.18 -0.04 2.97 2.73 1slbB1 CYS 88 HB3 -0.04 -0.03 0.09 -0.04 2.97 2.94 1slbB1 ILE 89 H -0.07 0.75 0.32 -0.55 8.25 8.70 1slbB1 ILE 89 HA -0.12 0.32 1.10 -0.75 4.18 4.72 1slbB1 ILE 89 HB -0.07 -0.05 0.14 -0.04 1.89 1.88 1slbB1 ILE 89 HG12 -0.28 0.03 -0.15 -0.04 1.49 1.05 1slbB1 ILE 89 HG13 -0.19 -0.08 -0.39 -0.04 1.21 0.51 1slbB1 ILE 89 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.64 1slbB1 ILE 89 HD13 -0.16 -0.01 -0.12 -0.04 0.88 0.55 1slbB1 SER 90 H -0.04 0.59 0.31 -0.55 8.46 8.77 1slbB1 SER 90 HA 0.04 0.18 1.08 -0.75 4.49 5.03 1slbB1 SER 90 HB2 0.02 0.10 0.00 -0.04 3.95 4.03 1slbB1 SER 90 HB3 -0.01 -0.02 0.01 -0.04 3.93 3.87 1slbB1 PHE 91 H 0.19 0.48 0.20 -0.55 8.34 8.66 1slbB1 PHE 91 HA 0.01 0.11 0.63 -0.75 4.62 4.62 1slbB1 PHE 91 HB2 0.03 -0.01 -0.08 -0.04 3.15 3.04 1slbB1 PHE 91 HB3 0.02 0.06 -0.10 -0.04 3.06 2.99 1slbB1 PHE 91 HD2 0.03 0.02 -0.39 -0.04 7.28 6.90 1slbB1 PHE 91 HE2 0.04 0.07 -0.45 -0.04 7.38 7.00 1slbB1 PHE 91 HZ 0.03 0.14 -0.56 -0.04 7.32 6.89 1slbB1 ASN 92 H -0.39 0.34 0.14 -0.55 8.53 8.08 1slbB1 ASN 92 HA -0.41 -0.03 0.47 -0.75 4.76 4.04 1slbB1 ASN 92 HB2 -0.10 0.16 -0.04 -0.04 2.88 2.85 1slbB1 ASN 92 HB3 -0.10 0.36 0.08 -0.04 2.79 3.10 1slbB1 ASN 92 HD21 -0.08 0.00 0.06 -0.04 7.03 6.96 1slbB1 ASN 92 HD22 -0.10 0.09 0.11 -0.04 7.74 7.80 1slbB1 GLN 93 H -0.29 0.14 0.15 -0.55 8.47 7.92 1slbB1 GLN 93 HA -0.20 0.20 0.43 -0.75 4.36 4.03 1slbB1 GLN 93 HB2 -0.07 0.05 -0.01 -0.04 2.15 2.08 1slbB1 GLN 93 HB3 -0.13 0.06 0.07 -0.04 2.02 1.99 1slbB1 GLN 93 HG2 -0.12 -0.16 0.15 -0.04 2.40 2.23 1slbB1 GLN 93 HG3 -0.07 0.04 0.01 -0.04 2.39 2.33 1slbB1 GLN 93 HE21 -0.05 0.02 0.04 -0.04 6.97 6.94 1slbB1 GLN 93 HE22 -0.05 0.02 0.02 -0.04 7.69 7.64 1slbB1 THR 94 H -0.10 0.01 -0.12 -0.55 8.28 7.52 1slbB1 THR 94 HA -0.04 0.10 0.42 -0.75 4.39 4.12 1slbB1 THR 94 HB -0.04 0.00 0.01 -0.04 4.32 4.25 1slbB1 THR 94 HG23 -0.03 0.00 -0.02 -0.04 1.22 1.14 1slbB1 ASP 95 H -0.05 0.17 -0.15 -0.55 8.40 7.82 1slbB1 ASP 95 HA 0.02 -0.05 0.49 -0.75 4.63 4.35 1slbB1 ASP 95 HB2 0.02 0.16 0.00 -0.04 2.71 2.85 1slbB1 ASP 95 HB3 -0.02 0.04 0.02 -0.04 2.70 2.69 1slbB1 LEU 96 H 0.11 0.78 0.32 -0.55 8.37 9.03 1slbB1 LEU 96 HA 0.10 0.26 0.93 -0.75 4.35 4.88 1slbB1 LEU 96 HB2 0.22 0.03 0.08 -0.04 1.64 1.93 1slbB1 LEU 96 HB3 0.08 0.00 -0.05 -0.04 1.64 1.64 1slbB1 LEU 96 HG 0.32 -0.01 -0.10 -0.04 1.64 1.81 1slbB1 LEU 96 HD13 0.27 -0.02 -0.18 -0.04 0.93 0.96 1slbB1 LEU 96 HD23 0.14 -0.02 -0.16 -0.04 0.89 0.81 1slbB1 THR 97 H -0.01 0.50 0.27 -0.55 8.28 8.48 1slbB1 THR 97 HA -0.13 0.24 1.03 -0.75 4.39 4.77 1slbB1 THR 97 HB -0.06 -0.05 0.11 -0.04 4.32 4.27 1slbB1 THR 97 HG23 -0.10 0.00 -0.18 -0.04 1.22 0.90 1slbB1 ILE 98 H -0.51 0.67 0.33 -0.55 8.25 8.18 1slbB1 ILE 98 HA -0.26 0.30 1.27 -0.75 4.18 4.74 1slbB1 ILE 98 HB -1.18 -0.00 0.06 -0.04 1.89 0.73 1slbB1 ILE 98 HG12 -0.45 -0.02 -0.13 -0.04 1.49 0.85 1slbB1 ILE 98 HG13 -0.33 0.02 -0.19 -0.04 1.21 0.66 1slbB1 ILE 98 HG23 -0.42 -0.00 -0.19 -0.04 0.93 0.27 1slbB1 ILE 98 HD13 -0.33 -0.05 -0.30 -0.04 0.88 0.16 1slbB1 LYS 99 H -0.14 0.82 0.39 -0.55 8.42 8.94 1slbB1 LYS 99 HA -0.03 0.19 0.80 -0.75 4.32 4.53 1slbB1 LYS 99 HB2 -0.05 -0.04 0.24 -0.04 1.87 1.97 1slbB1 LYS 99 HB3 -0.02 0.06 -0.04 -0.04 1.79 1.75 1slbB1 LYS 99 HG2 -0.04 -0.02 -0.09 -0.04 1.46 1.28 1slbB1 LYS 99 HG3 -0.04 0.04 -0.12 -0.04 1.46 1.29 1slbB1 LYS 99 HD2 -0.07 -0.02 -0.23 -0.04 1.69 1.32 1slbB1 LYS 99 HD3 -0.11 -0.17 -0.56 -0.04 1.68 0.80 1slbB1 LYS 99 HE2 -0.07 0.04 -0.31 -0.04 2.99 2.62 1slbB1 LYS 99 HE3 -0.04 -0.02 -0.17 -0.04 2.99 2.73 1slbB1 LEU 100 H 0.11 0.56 0.20 -0.55 8.37 8.68 1slbB1 LEU 100 HA 0.12 0.16 0.68 -0.75 4.35 4.56 1slbB1 LEU 100 HB2 0.12 -0.19 0.10 -0.04 1.64 1.63 1slbB1 LEU 100 HB3 -0.06 0.03 0.12 -0.04 1.64 1.69 1slbB1 LEU 100 HG 0.39 0.17 -0.05 -0.04 1.64 2.11 1slbB1 LEU 100 HD13 0.23 -0.02 -0.07 -0.04 0.93 1.03 1slbB1 LEU 100 HD23 0.49 0.00 -0.13 -0.04 0.89 1.21 1slbB1 PRO 101 HA 0.01 0.10 0.38 -0.51 4.44 4.43 1slbB1 PRO 101 HB2 -0.11 0.04 0.10 -0.04 2.28 2.27 1slbB1 PRO 101 HB3 -0.00 0.01 0.17 -0.04 2.02 2.15 1slbB1 PRO 101 HG2 -0.06 0.04 0.08 -0.04 2.03 2.04 1slbB1 PRO 101 HG3 0.11 0.26 0.23 -0.04 2.03 2.58 1slbB1 PRO 101 HD2 -0.33 0.04 0.17 -0.04 3.68 3.52 1slbB1 PRO 101 HD3 0.09 0.13 0.25 -0.04 3.65 4.09 1slbB1 ASP 102 H -0.06 0.04 -0.21 -0.55 8.40 7.62 1slbB1 ASP 102 HA -0.01 0.20 0.59 -0.75 4.63 4.66 1slbB1 ASP 102 HB2 -0.01 0.04 0.11 -0.04 2.71 2.81 1slbB1 ASP 102 HB3 -0.06 0.04 0.08 -0.04 2.70 2.72 1slbB1 GLY 103 H 0.04 0.40 -0.30 -0.55 8.43 8.03 1slbB1 GLY 103 HA2 0.02 0.05 0.24 -0.51 4.01 3.81 1slbB1 GLY 103 HA3 0.03 0.19 0.82 -0.51 4.01 4.54 1slbB1 TYR 104 H 0.16 -0.06 -0.07 -0.55 8.29 7.77 1slbB1 TYR 104 HA 0.04 0.13 0.60 -0.75 4.56 4.57 1slbB1 TYR 104 HB2 0.01 0.02 0.02 -0.04 3.06 3.07 1slbB1 TYR 104 HB3 0.04 -0.10 0.09 -0.04 2.98 2.98 1slbB1 TYR 104 HD2 0.13 -0.03 -0.13 -0.04 7.15 7.08 1slbB1 TYR 104 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.76 1slbB1 GLU 105 H -0.40 0.18 0.25 -0.55 8.60 8.08 1slbB1 GLU 105 HA -0.08 0.56 1.17 -0.75 4.29 5.18 1slbB1 GLU 105 HB2 -0.14 -0.05 0.05 -0.04 2.09 1.92 1slbB1 GLU 105 HB3 -0.12 -0.03 -0.01 -0.04 1.99 1.78 1slbB1 GLU 105 HG2 -0.06 0.03 -0.20 -0.04 2.34 2.07 1slbB1 GLU 105 HG3 -0.06 0.11 -0.17 -0.04 2.34 2.17 1slbB1 PHE 106 H -0.26 0.45 0.34 -0.55 8.34 8.32 1slbB1 PHE 106 HA -0.08 0.06 0.56 -0.75 4.62 4.41 1slbB1 PHE 106 HB2 0.09 0.02 0.14 -0.04 3.15 3.36 1slbB1 PHE 106 HB3 0.03 0.05 -0.14 -0.04 3.06 2.96 1slbB1 PHE 106 HD2 0.21 0.15 -0.23 -0.04 7.28 7.37 1slbB1 PHE 106 HE2 0.22 0.00 -0.16 -0.04 7.38 7.40 1slbB1 PHE 106 HZ 0.33 -0.02 -0.14 -0.04 7.32 7.45 1slbB1 LYS 107 H 0.18 0.12 0.17 -0.55 8.42 8.34 1slbB1 LYS 107 HA -0.03 0.32 1.13 -0.75 4.32 4.99 1slbB1 LYS 107 HB2 0.07 -0.04 0.07 -0.04 1.87 1.94 1slbB1 LYS 107 HB3 0.05 0.01 -0.00 -0.04 1.79 1.80 1slbB1 LYS 107 HG2 -0.01 0.06 -0.13 -0.04 1.46 1.34 1slbB1 LYS 107 HG3 -0.01 -0.08 -0.16 -0.04 1.46 1.17 1slbB1 LYS 107 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 1slbB1 LYS 107 HD3 0.00 0.00 -0.10 -0.04 1.68 1.54 1slbB1 LYS 107 HE2 -0.02 -0.00 -0.10 -0.04 2.99 2.83 1slbB1 LYS 107 HE3 -0.01 -0.00 -0.08 -0.04 2.99 2.86 1slbB1 PHE 108 H 0.14 0.61 0.31 -0.55 8.34 8.84 1slbB1 PHE 108 HA 0.14 0.16 0.66 -0.75 4.62 4.83 1slbB1 PHE 108 HB2 0.19 0.02 -0.10 -0.04 3.15 3.21 1slbB1 PHE 108 HB3 0.08 -0.08 0.07 -0.04 3.06 3.08 1slbB1 PHE 108 HD2 0.14 -0.02 -0.00 -0.04 7.28 7.36 1slbB1 PHE 108 HE2 0.12 0.11 -0.07 -0.04 7.38 7.50 1slbB1 PHE 108 HZ 0.13 -0.15 -0.27 -0.04 7.32 6.98 1slbB1 PRO 109 HA -0.10 0.08 0.62 -0.51 4.44 4.53 1slbB1 PRO 109 HB2 -0.19 0.03 -0.01 -0.04 2.28 2.07 1slbB1 PRO 109 HB3 -0.14 0.04 0.11 -0.04 2.02 2.00 1slbB1 PRO 109 HG2 -0.69 0.00 0.11 -0.04 2.03 1.41 1slbB1 PRO 109 HG3 -0.24 0.06 0.07 -0.04 2.03 1.88 1slbB1 PRO 109 HD2 -0.60 0.12 0.20 -0.04 3.68 3.36 1slbB1 PRO 109 HD3 -0.14 0.13 0.08 -0.04 3.65 3.68 1slbB1 ASN 110 H -0.03 0.49 0.29 -0.55 8.53 8.73 1slbB1 ASN 110 HA 0.11 0.09 0.68 -0.75 4.76 4.88 1slbB1 ASN 110 HB2 0.09 -0.03 -0.10 -0.04 2.88 2.80 1slbB1 ASN 110 HB3 0.02 0.34 -0.08 -0.04 2.79 3.03 1slbB1 ASN 110 HD21 0.20 0.16 -0.01 -0.04 7.03 7.33 1slbB1 ASN 110 HD22 -0.00 0.12 0.17 -0.04 7.74 7.98 1slbB1 ARG 111 H -0.01 0.43 0.02 -0.55 8.46 8.35 1slbB1 ARG 111 HA -0.01 0.12 0.31 -0.75 4.34 4.01 1slbB1 ARG 111 HB2 0.06 -0.03 0.10 -0.04 1.90 1.98 1slbB1 ARG 111 HB3 0.02 0.00 0.02 -0.04 1.80 1.80 1slbB1 ARG 111 HG2 -0.08 -0.01 -0.02 -0.04 1.67 1.52 1slbB1 ARG 111 HG3 -0.17 0.21 0.01 -0.04 1.67 1.68 1slbB1 ARG 111 HD2 0.07 -0.07 0.03 -0.04 3.22 3.22 1slbB1 ARG 111 HD3 0.01 -0.02 0.03 -0.04 3.22 3.19 1slbB1 LEU 112 H 0.08 0.06 -0.11 -0.55 8.37 7.85 1slbB1 LEU 112 HA 0.03 0.17 0.52 -0.75 4.35 4.32 1slbB1 LEU 112 HB2 0.07 -0.10 -0.06 -0.04 1.64 1.51 1slbB1 LEU 112 HB3 0.03 0.02 0.07 -0.04 1.64 1.72 1slbB1 LEU 112 HG 0.08 -0.00 -0.09 -0.04 1.64 1.58 1slbB1 LEU 112 HD13 0.02 0.01 -0.16 -0.04 0.93 0.76 1slbB1 LEU 112 HD23 0.04 -0.00 -0.17 -0.04 0.89 0.71 1slbB1 ASN 113 H 0.06 0.29 -0.46 -0.55 8.53 7.87 1slbB1 ASN 113 HA 0.04 0.21 0.28 -0.75 4.76 4.54 1slbB1 ASN 113 HB2 0.02 0.11 -0.14 -0.04 2.88 2.83 1slbB1 ASN 113 HB3 0.02 -0.07 0.18 -0.04 2.79 2.87 1slbB1 ASN 113 HD21 0.00 -0.04 -0.03 -0.04 7.03 6.93 1slbB1 ASN 113 HD22 0.01 0.02 -0.25 -0.04 7.74 7.48 1slbB1 LEU 114 H 0.13 -0.07 -0.28 -0.55 8.37 7.61 1slbB1 LEU 114 HA 0.10 0.08 0.34 -0.75 4.35 4.13 1slbB1 LEU 114 HB2 0.23 -0.01 -0.03 -0.04 1.64 1.78 1slbB1 LEU 114 HB3 0.13 0.01 -0.08 -0.04 1.64 1.66 1slbB1 LEU 114 HG 0.08 -0.06 -0.11 -0.04 1.64 1.51 1slbB1 LEU 114 HD13 0.04 -0.00 -0.03 -0.04 0.93 0.89 1slbB1 LEU 114 HD23 0.04 0.04 -0.03 -0.04 0.89 0.90 1slbB1 GLU 115 H 0.12 0.15 0.18 -0.55 8.60 8.51 1slbB1 GLU 115 HA 0.10 0.14 0.72 -0.75 4.29 4.50 1slbB1 GLU 115 HB2 0.07 -0.01 0.12 -0.04 2.09 2.23 1slbB1 GLU 115 HB3 0.07 -0.00 0.14 -0.04 1.99 2.15 1slbB1 GLU 115 HG2 0.02 -0.02 0.05 -0.04 2.34 2.35 1slbB1 GLU 115 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 1slbB1 ALA 116 H 0.22 0.05 -0.23 -0.55 8.40 7.90 1slbB1 ALA 116 HA 0.29 0.26 0.51 -0.75 4.34 4.65 1slbB1 ALA 116 HB3 0.08 0.03 -0.18 -0.04 1.41 1.31 1slbB1 ILE 117 H -0.27 0.56 0.13 -0.55 8.25 8.11 1slbB1 ILE 117 HA -0.14 0.08 0.69 -0.75 4.18 4.06 1slbB1 ILE 117 HB -0.26 0.01 0.11 -0.04 1.89 1.70 1slbB1 ILE 117 HG12 -0.44 -0.05 -0.13 -0.04 1.49 0.83 1slbB1 ILE 117 HG13 -1.51 0.00 -0.16 -0.04 1.21 -0.50 1slbB1 ILE 117 HG23 -0.06 -0.02 -0.03 -0.04 0.93 0.77 1slbB1 ILE 117 HD13 -0.39 0.01 -0.11 -0.04 0.88 0.35 1slbB1 ASN 118 H 0.02 0.46 0.38 -0.55 8.53 8.84 1slbB1 ASN 118 HA 0.02 -0.10 1.03 -0.75 4.76 4.95 1slbB1 ASN 118 HB2 0.04 0.12 0.21 -0.04 2.88 3.21 1slbB1 ASN 118 HB3 0.04 -0.09 0.22 -0.04 2.79 2.92 1slbB1 ASN 118 HD21 0.02 0.04 -0.09 -0.04 7.03 6.96 1slbB1 ASN 118 HD22 0.02 0.04 0.00 -0.04 7.74 7.76 1slbB1 TYR 119 H 0.12 0.42 0.34 -0.55 8.29 8.62 1slbB1 TYR 119 HA 0.02 0.44 1.09 -0.75 4.56 5.35 1slbB1 TYR 119 HB2 0.00 0.10 -0.48 -0.04 3.06 2.64 1slbB1 TYR 119 HB3 0.00 -0.16 -0.41 -0.04 2.98 2.37 1slbB1 TYR 119 HD2 0.02 -0.02 -0.34 -0.04 7.15 6.77 1slbB1 TYR 119 HE2 0.03 0.01 -0.20 -0.04 6.85 6.65 1slbB1 LEU 120 H -0.50 0.64 0.37 -0.55 8.37 8.33 1slbB1 LEU 120 HA -0.08 0.41 0.90 -0.75 4.35 4.82 1slbB1 LEU 120 HB2 -0.02 0.00 -0.09 -0.04 1.64 1.49 1slbB1 LEU 120 HB3 -0.07 -0.07 0.01 -0.04 1.64 1.47 1slbB1 LEU 120 HG -0.04 0.01 -0.30 -0.04 1.64 1.26 1slbB1 LEU 120 HD13 0.01 0.03 0.02 -0.04 0.93 0.95 1slbB1 LEU 120 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.71 1slbB1 SER 121 H -0.04 0.41 0.32 -0.55 8.46 8.60 1slbB1 SER 121 HA -0.10 0.38 0.88 -0.75 4.49 4.90 1slbB1 SER 121 HB2 -0.28 -0.00 -0.12 -0.04 3.95 3.50 1slbB1 SER 121 HB3 0.13 -0.11 -0.04 -0.04 3.93 3.88 1slbB1 ALA 122 H 0.06 0.56 0.21 -0.55 8.40 8.68 1slbB1 ALA 122 HA 0.16 0.34 1.04 -0.75 4.34 5.12 1slbB1 ALA 122 HB3 0.20 -0.04 0.08 -0.04 1.41 1.60 1slbB1 GLY 123 H 0.21 0.43 0.32 -0.55 8.43 8.84 1slbB1 GLY 123 HA2 0.13 0.01 0.51 -0.51 4.01 4.15 1slbB1 GLY 123 HA3 0.14 0.08 0.38 -0.51 4.01 4.11 1slbB1 GLY 124 H 0.12 0.55 0.22 -0.55 8.43 8.77 1slbB1 GLY 124 HA2 0.11 0.05 0.36 -0.51 4.01 4.02 1slbB1 GLY 124 HA3 0.16 0.01 0.49 -0.51 4.01 4.17 1slbB1 ASP 125 H 0.17 0.63 0.40 -0.55 8.40 9.05 1slbB1 ASP 125 HA 0.07 0.10 0.55 -0.75 4.63 4.60 1slbB1 ASP 125 HB2 0.06 -0.01 0.35 -0.04 2.71 3.07 1slbB1 ASP 125 HB3 0.00 -0.09 0.11 -0.04 2.70 2.68 1slbB1 PHE 126 H 0.14 0.56 0.14 -0.55 8.34 8.63 1slbB1 PHE 126 HA -0.15 0.25 0.80 -0.75 4.62 4.76 1slbB1 PHE 126 HB2 -0.13 0.01 -0.40 -0.04 3.15 2.59 1slbB1 PHE 126 HB3 0.03 0.10 -0.12 -0.04 3.06 3.03 1slbB1 PHE 126 HD2 -0.24 0.01 -0.26 -0.04 7.28 6.75 1slbB1 PHE 126 HE2 -0.10 0.03 -0.27 -0.04 7.38 6.99 1slbB1 PHE 126 HZ -0.02 0.05 -0.36 -0.04 7.32 6.94 1slbB1 LYS 127 H -0.73 0.41 0.18 -0.55 8.42 7.73 1slbB1 LYS 127 HA -0.25 0.15 0.91 -0.75 4.32 4.39 1slbB1 LYS 127 HB2 -0.24 -0.03 0.17 -0.04 1.87 1.73 1slbB1 LYS 127 HB3 -0.18 0.06 -0.01 -0.04 1.79 1.62 1slbB1 LYS 127 HG2 -0.09 0.06 -0.02 -0.04 1.46 1.37 1slbB1 LYS 127 HG3 -0.11 -0.04 -0.30 -0.04 1.46 0.98 1slbB1 LYS 127 HD2 -0.08 -0.01 -0.06 -0.04 1.69 1.49 1slbB1 LYS 127 HD3 -0.08 0.02 -0.03 -0.04 1.68 1.54 1slbB1 LYS 127 HE2 -0.04 0.03 -0.03 -0.04 2.99 2.90 1slbB1 LYS 127 HE3 -0.04 -0.03 -0.07 -0.04 2.99 2.80 1slbB1 ILE 128 H -0.26 0.13 0.06 -0.55 8.25 7.63 1slbB1 ILE 128 HA -0.41 0.08 0.56 -0.75 4.18 3.66 1slbB1 ILE 128 HB -0.06 -0.05 0.13 -0.04 1.89 1.87 1slbB1 ILE 128 HG12 0.23 0.05 -0.07 -0.04 1.49 1.66 1slbB1 ILE 128 HG13 0.09 -0.05 -0.00 -0.04 1.21 1.21 1slbB1 ILE 128 HG23 -0.02 0.04 -0.20 -0.04 0.93 0.70 1slbB1 ILE 128 HD13 0.11 0.01 -0.08 -0.04 0.88 0.88 1slbB1 LYS 129 H -0.16 0.49 0.53 -0.55 8.42 8.73 1slbB1 LYS 129 HA -0.09 0.18 0.92 -0.75 4.32 4.59 1slbB1 LYS 129 HB2 -0.07 -0.00 -0.08 -0.04 1.87 1.68 1slbB1 LYS 129 HB3 -0.06 -0.02 0.07 -0.04 1.79 1.74 1slbB1 LYS 129 HG2 -0.18 -0.05 0.03 -0.04 1.46 1.22 1slbB1 LYS 129 HG3 -0.09 -0.02 -0.08 -0.04 1.46 1.23 1slbB1 LYS 129 HD2 -0.15 0.07 -0.67 -0.04 1.69 0.89 1slbB1 LYS 129 HD3 -0.15 -0.04 -0.11 -0.04 1.68 1.34 1slbB1 LYS 129 HE2 -0.07 -0.02 -0.04 -0.04 2.99 2.82 1slbB1 LYS 129 HE3 -0.07 0.00 0.02 -0.04 2.99 2.91 1slbB1 CYS 130 H -0.05 0.39 0.23 -0.55 8.50 8.53 1slbB1 CYS 130 HA -0.03 0.10 0.52 -0.75 4.58 4.42 1slbB1 CYS 130 HB2 -0.02 0.17 -0.13 -0.04 2.97 2.95 1slbB1 CYS 130 HB3 -0.02 -0.10 -0.07 -0.04 2.97 2.74 1slbB1 VAL 131 H -0.05 0.28 0.12 -0.55 8.24 8.05 1slbB1 VAL 131 HA -0.14 0.27 0.98 -0.75 4.13 4.49 1slbB1 VAL 131 HB -0.08 -0.00 0.11 -0.04 2.12 2.10 1slbB1 VAL 131 HG13 -0.34 -0.00 -0.09 -0.04 0.97 0.50 1slbB1 VAL 131 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.70 1slbB1 ALA 132 H -0.24 0.79 0.31 -0.55 8.40 8.72 1slbB1 ALA 132 HA -0.16 0.17 1.03 -0.75 4.34 4.63 1slbB1 ALA 132 HB3 -0.06 0.01 -0.01 -0.04 1.41 1.30 1slbB1 PHE 133 H 0.09 0.20 0.17 -0.55 8.34 8.25 1slbB1 PHE 133 HA 0.01 0.16 0.88 -0.75 4.62 4.90 1slbB1 PHE 133 HB2 0.01 0.01 0.16 -0.04 3.15 3.29 1slbB1 PHE 133 HB3 0.01 0.01 0.05 -0.04 3.06 3.09 1slbB1 PHE 133 HD2 0.00 -0.01 -0.01 -0.04 7.28 7.22 1slbB1 PHE 133 HE2 -0.01 -0.01 -0.09 -0.04 7.38 7.23 1slbB1 PHE 133 HZ -0.01 -0.02 -0.11 -0.04 7.32 7.14 1slbB1 GLU 134 H 0.08 0.59 0.28 -0.55 8.60 9.00 1slbB1 GLU 134 HA 0.06 0.21 0.64 -0.75 4.29 4.46 1slbB1 GLU 134 HB2 0.02 0.01 0.06 -0.04 2.09 2.14 1slbB1 GLU 134 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 1slbB1 GLU 134 HG2 0.02 0.05 -0.14 -0.04 2.34 2.23 1slbB1 GLU 134 HG3 0.00 -0.07 -0.75 -0.04 2.34 1.48