============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 21 1.000 7.018 19.850 5.918 -99.200 -91.000 PHE 22 1.000 12.169 20.867 5.835 -99.200 -91.000 TRP 39 1.040 32.696 23.271 -7.207 -99.200 -91.000 TRP6 39 1.020 31.837 22.799 -5.051 -99.200 -91.000 HIS 60 0.900 22.619 28.438 17.994 -99.200 -91.000 PHE 68 1.000 22.124 14.950 -6.988 -99.200 -91.000 HIS 77 0.900 17.418 7.708 0.995 -99.200 -91.000 TYR 87 0.840 22.325 10.670 7.388 -99.200 -91.000 PHE 91 1.000 12.978 20.869 12.149 -99.200 -91.000 HIS 105 0.900 -0.997 24.452 5.219 -99.200 -91.000 TYR 116 0.840 10.575 10.144 28.832 -99.200 -91.000 TYR 120 0.840 10.722 14.231 25.676 -99.200 -91.000 TYR 124 0.840 9.763 9.551 14.928 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ss4B1 ASN 4 HA 0.00 -0.04 0.14 -0.75 4.76 4.11 1ss4B1 ASN 4 HB2 0.00 -0.01 0.02 -0.04 2.88 2.85 1ss4B1 ASN 4 HB3 0.00 -0.00 -0.11 -0.04 2.79 2.64 1ss4B1 ASN 4 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 1ss4B1 ASN 4 HD22 0.00 -0.00 0.01 -0.04 7.74 7.71 1ss4B1 LYS 5 H 0.00 0.19 0.09 -0.55 8.42 8.14 1ss4B1 LYS 5 HA -0.00 0.15 0.77 -0.75 4.32 4.49 1ss4B1 LYS 5 HB2 -0.00 0.06 -0.22 -0.04 1.87 1.66 1ss4B1 LYS 5 HB3 -0.00 -0.05 0.01 -0.04 1.79 1.70 1ss4B1 LYS 5 HG2 -0.00 0.02 -0.35 -0.04 1.46 1.08 1ss4B1 LYS 5 HG3 -0.00 0.03 0.00 -0.04 1.46 1.45 1ss4B1 LYS 5 HD2 -0.00 -0.00 -0.06 -0.04 1.69 1.59 1ss4B1 LYS 5 HD3 -0.00 -0.04 -0.08 -0.04 1.68 1.51 1ss4B1 LYS 5 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 1ss4B1 LYS 5 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 1ss4B1 LEU 6 H -0.00 0.21 0.07 -0.55 8.37 8.10 1ss4B1 LEU 6 HA 0.00 0.09 0.74 -0.75 4.35 4.43 1ss4B1 LEU 6 HB2 0.00 0.01 0.04 -0.04 1.64 1.65 1ss4B1 LEU 6 HB3 -0.00 0.01 0.17 -0.04 1.64 1.77 1ss4B1 LEU 6 HG -0.00 -0.00 -0.23 -0.04 1.64 1.37 1ss4B1 LEU 6 HD13 0.00 0.00 0.02 -0.04 0.93 0.91 1ss4B1 LEU 6 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 1ss4B1 LEU 7 H 0.00 0.18 0.14 -0.55 8.37 8.14 1ss4B1 LEU 7 HA -0.00 0.09 0.46 -0.75 4.35 4.14 1ss4B1 LEU 7 HB2 0.00 0.00 0.11 -0.04 1.64 1.71 1ss4B1 LEU 7 HB3 0.00 0.01 0.01 -0.04 1.64 1.62 1ss4B1 LEU 7 HG 0.00 0.06 0.03 -0.04 1.64 1.69 1ss4B1 LEU 7 HD13 -0.00 -0.00 0.00 -0.04 0.93 0.89 1ss4B1 LEU 7 HD23 -0.00 -0.01 -0.10 -0.04 0.89 0.74 1ss4B1 ARG 8 H 0.00 0.19 -0.04 -0.55 8.46 8.06 1ss4B1 ARG 8 HA -0.00 0.12 0.21 -0.75 4.34 3.92 1ss4B1 ARG 8 HB2 0.01 0.07 0.13 -0.04 1.90 2.06 1ss4B1 ARG 8 HB3 0.00 0.22 -0.09 -0.04 1.80 1.89 1ss4B1 ARG 8 HG2 0.01 -0.16 -0.25 -0.04 1.67 1.22 1ss4B1 ARG 8 HG3 0.01 0.11 -0.33 -0.04 1.67 1.42 1ss4B1 ARG 8 HD2 0.02 0.09 -0.03 -0.04 3.22 3.26 1ss4B1 ARG 8 HD3 0.01 0.00 -0.09 -0.04 3.22 3.10 1ss4B1 ASP 10 HA 0.01 -0.01 0.24 -0.75 4.63 4.11 1ss4B1 ASP 10 HB2 0.01 -0.05 0.09 -0.04 2.71 2.72 1ss4B1 ASP 10 HB3 0.01 -0.03 -0.11 -0.04 2.70 2.53 1ss4B1 ASN 11 H -0.01 0.29 0.20 -0.55 8.53 8.47 1ss4B1 ASN 11 HA -0.02 0.11 0.52 -0.75 4.76 4.62 1ss4B1 ASN 11 HB2 -0.04 -0.05 -0.26 -0.04 2.88 2.49 1ss4B1 ASN 11 HB3 -0.01 0.16 -0.33 -0.04 2.79 2.57 1ss4B1 ASN 11 HD21 0.00 -0.04 -0.18 -0.04 7.03 6.77 1ss4B1 ASN 11 HD22 -0.00 0.06 -0.35 -0.04 7.74 7.41 1ss4B1 VAL 12 H -0.06 0.54 0.33 -0.55 8.24 8.50 1ss4B1 VAL 12 HA -0.10 0.14 0.88 -0.75 4.13 4.30 1ss4B1 VAL 12 HB -0.10 -0.01 0.16 -0.04 2.12 2.13 1ss4B1 VAL 12 HG13 -0.18 0.01 -0.08 -0.04 0.97 0.68 1ss4B1 VAL 12 HG23 -0.06 0.00 -0.06 -0.04 0.95 0.78 1ss4B1 SER 13 H -0.12 0.16 0.13 -0.55 8.46 8.09 1ss4B1 SER 13 HA -0.07 0.21 1.10 -0.75 4.49 4.98 1ss4B1 SER 13 HB2 -0.03 0.05 -0.00 -0.04 3.95 3.93 1ss4B1 SER 13 HB3 -0.04 -0.04 -0.03 -0.04 3.93 3.78 1ss4B1 ILE 14 H -0.04 0.74 0.35 -0.55 8.25 8.75 1ss4B1 ILE 14 HA -0.02 0.18 0.93 -0.75 4.18 4.51 1ss4B1 ILE 14 HB 0.03 -0.08 0.02 -0.04 1.89 1.82 1ss4B1 ILE 14 HG12 -0.02 0.10 -0.27 -0.04 1.49 1.26 1ss4B1 ILE 14 HG13 -0.07 -0.04 -0.46 -0.04 1.21 0.60 1ss4B1 ILE 14 HG23 0.05 0.03 -0.11 -0.04 0.93 0.85 1ss4B1 ILE 14 HD13 0.06 0.00 -0.11 -0.04 0.88 0.79 1ss4B1 VAL 15 H 0.01 0.18 0.14 -0.55 8.24 8.02 1ss4B1 VAL 15 HA 0.05 0.24 0.90 -0.75 4.13 4.56 1ss4B1 VAL 15 HB 0.03 -0.03 0.17 -0.04 2.12 2.24 1ss4B1 VAL 15 HG13 0.17 -0.00 -0.06 -0.04 0.97 1.04 1ss4B1 VAL 15 HG23 0.18 -0.00 -0.07 -0.04 0.95 1.02 1ss4B1 VAL 16 H 0.03 0.73 0.39 -0.55 8.24 8.84 1ss4B1 VAL 16 HA 0.01 0.22 0.94 -0.75 4.13 4.55 1ss4B1 VAL 16 HB 0.02 -0.15 0.02 -0.04 2.12 1.97 1ss4B1 VAL 16 HG13 0.07 0.04 -0.28 -0.04 0.97 0.76 1ss4B1 VAL 16 HG23 0.03 -0.00 -0.35 -0.04 0.95 0.59 1ss4B1 GLU 17 H 0.00 0.11 0.14 -0.55 8.60 8.31 1ss4B1 GLU 17 HA 0.02 0.20 0.75 -0.75 4.29 4.50 1ss4B1 GLU 17 HB2 -0.01 0.05 0.10 -0.04 2.09 2.20 1ss4B1 GLU 17 HB3 -0.01 -0.06 0.15 -0.04 1.99 2.03 1ss4B1 GLU 17 HG2 0.00 -0.03 -0.12 -0.04 2.34 2.15 1ss4B1 GLU 17 HG3 0.00 0.04 0.09 -0.04 2.34 2.43 1ss4B1 SER 18 H 0.01 0.09 0.03 -0.55 8.46 8.04 1ss4B1 SER 18 HA 0.01 0.26 0.96 -0.75 4.49 4.96 1ss4B1 SER 18 HB2 0.00 0.15 0.00 -0.04 3.95 4.07 1ss4B1 SER 18 HB3 0.00 0.01 0.16 -0.04 3.93 4.06 1ss4B1 LEU 19 H 0.01 0.29 0.00 -0.55 8.37 8.13 1ss4B1 LEU 19 HA 0.03 0.11 0.33 -0.75 4.35 4.07 1ss4B1 LEU 19 HB2 0.01 -0.03 0.07 -0.04 1.64 1.65 1ss4B1 LEU 19 HB3 0.01 0.05 -0.15 -0.04 1.64 1.51 1ss4B1 LEU 19 HG -0.00 0.04 -0.11 -0.04 1.64 1.53 1ss4B1 LEU 19 HD13 -0.01 0.03 -0.32 -0.04 0.93 0.58 1ss4B1 LEU 19 HD23 0.01 0.03 -0.25 -0.04 0.89 0.64 1ss4B1 ASP 20 H 0.01 0.11 -0.11 -0.55 8.40 7.86 1ss4B1 ASP 20 HA 0.02 0.11 0.35 -0.75 4.63 4.35 1ss4B1 ASP 20 HB2 0.01 -0.05 0.06 -0.04 2.71 2.69 1ss4B1 ASP 20 HB3 0.01 0.09 -0.03 -0.04 2.70 2.72 1ss4B1 ASN 21 H 0.01 0.04 -0.27 -0.55 8.53 7.76 1ss4B1 ASN 21 HA 0.01 0.11 0.38 -0.75 4.76 4.51 1ss4B1 ASN 21 HB2 0.00 -0.00 0.10 -0.04 2.88 2.94 1ss4B1 ASN 21 HB3 -0.01 0.03 0.02 -0.04 2.79 2.80 1ss4B1 ASN 21 HD21 -0.01 0.05 0.01 -0.04 7.03 7.05 1ss4B1 ASN 21 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.69 1ss4B1 ALA 22 H 0.05 0.42 -0.24 -0.55 8.40 8.08 1ss4B1 ALA 22 HA 0.10 0.01 0.40 -0.75 4.34 4.09 1ss4B1 ALA 22 HB3 0.16 0.01 0.07 -0.04 1.41 1.60 1ss4B1 ILE 23 H 0.09 0.74 -0.04 -0.55 8.25 8.49 1ss4B1 ILE 23 HA 0.15 0.04 0.34 -0.75 4.18 3.95 1ss4B1 ILE 23 HB 0.04 0.08 0.15 -0.04 1.89 2.12 1ss4B1 ILE 23 HG12 0.05 -0.01 0.02 -0.04 1.49 1.51 1ss4B1 ILE 23 HG13 0.06 0.05 0.05 -0.04 1.21 1.32 1ss4B1 ILE 23 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 1ss4B1 ILE 23 HD13 0.02 -0.04 -0.11 -0.04 0.88 0.71 1ss4B1 SER 24 H 0.05 0.46 -0.18 -0.55 8.46 8.25 1ss4B1 SER 24 HA -0.01 0.02 0.33 -0.75 4.49 4.09 1ss4B1 SER 24 HB2 0.01 0.09 0.13 -0.04 3.95 4.14 1ss4B1 SER 24 HB3 -0.04 -0.01 -0.02 -0.04 3.93 3.82 1ss4B1 PHE 25 H 0.12 0.45 -0.17 -0.55 8.34 8.19 1ss4B1 PHE 25 HA -0.14 0.06 0.50 -0.75 4.62 4.29 1ss4B1 PHE 25 HB2 -0.16 0.00 0.15 -0.04 3.15 3.10 1ss4B1 PHE 25 HB3 -0.31 0.10 0.21 -0.04 3.06 3.02 1ss4B1 PHE 25 HD2 -0.80 0.08 -0.04 -0.04 7.28 6.47 1ss4B1 PHE 25 HE2 -0.30 0.07 -0.08 -0.04 7.38 7.04 1ss4B1 PHE 25 HZ -0.11 0.09 -0.11 -0.04 7.32 7.14 1ss4B1 PHE 26 H 0.09 0.61 -0.02 -0.55 8.34 8.47 1ss4B1 PHE 26 HA -0.32 0.03 0.48 -0.75 4.62 4.06 1ss4B1 PHE 26 HB2 0.01 0.11 0.08 -0.04 3.15 3.31 1ss4B1 PHE 26 HB3 -0.06 -0.02 0.00 -0.04 3.06 2.94 1ss4B1 PHE 26 HD2 0.00 0.05 -0.02 -0.04 7.28 7.27 1ss4B1 PHE 26 HE2 0.28 -0.01 -0.06 -0.04 7.38 7.55 1ss4B1 PHE 26 HZ 0.20 0.03 -0.08 -0.04 7.32 7.44 1ss4B1 GLU 27 H -0.01 0.39 -0.37 -0.55 8.60 8.06 1ss4B1 GLU 27 HA -0.04 0.37 0.51 -0.75 4.29 4.37 1ss4B1 GLU 27 HB2 -0.04 0.07 0.10 -0.04 2.09 2.18 1ss4B1 GLU 27 HB3 -0.04 -0.05 0.04 -0.04 1.99 1.89 1ss4B1 GLU 27 HG2 -0.00 0.03 0.01 -0.04 2.34 2.33 1ss4B1 GLU 27 HG3 0.02 0.26 -0.02 -0.04 2.34 2.56 1ss4B1 GLU 28 H -0.20 0.39 -0.27 -0.55 8.60 7.97 1ss4B1 GLU 28 HA -0.11 0.02 0.42 -0.75 4.29 3.86 1ss4B1 GLU 28 HB2 -0.35 0.19 0.18 -0.04 2.09 2.08 1ss4B1 GLU 28 HB3 -0.14 -0.09 -0.04 -0.04 1.99 1.68 1ss4B1 GLU 28 HG2 -0.15 0.17 0.08 -0.04 2.34 2.40 1ss4B1 GLU 28 HG3 -0.09 -0.05 0.00 -0.04 2.34 2.16 1ss4B1 ILE 29 H -0.35 0.24 -0.36 -0.55 8.25 7.22 1ss4B1 ILE 29 HA -0.26 0.03 0.41 -0.75 4.18 3.60 1ss4B1 ILE 29 HB -0.37 0.10 0.12 -0.04 1.89 1.69 1ss4B1 ILE 29 HG12 -0.44 -0.03 -0.06 -0.04 1.49 0.92 1ss4B1 ILE 29 HG13 -0.89 0.14 -0.00 -0.04 1.21 0.42 1ss4B1 ILE 29 HG23 -0.74 -0.02 -0.07 -0.04 0.93 0.06 1ss4B1 ILE 29 HD13 -0.36 -0.02 -0.07 -0.04 0.88 0.39 1ss4B1 GLY 30 H -0.15 0.26 -0.34 -0.55 8.43 7.66 1ss4B1 GLY 30 HA2 -0.08 0.02 0.26 -0.51 4.01 3.71 1ss4B1 GLY 30 HA3 -0.10 0.12 0.95 -0.51 4.01 4.47 1ss4B1 LEU 31 H -0.11 0.28 0.12 -0.55 8.37 8.12 1ss4B1 LEU 31 HA -0.04 0.13 0.67 -0.75 4.35 4.36 1ss4B1 LEU 31 HB2 0.01 -0.07 -0.10 -0.04 1.64 1.44 1ss4B1 LEU 31 HB3 -0.02 0.22 -0.05 -0.04 1.64 1.75 1ss4B1 LEU 31 HG -0.02 -0.06 -0.19 -0.04 1.64 1.33 1ss4B1 LEU 31 HD13 -0.23 -0.04 -0.07 -0.04 0.93 0.55 1ss4B1 LEU 31 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.76 1ss4B1 ASN 32 H -0.02 0.75 0.29 -0.55 8.53 9.01 1ss4B1 ASN 32 HA -0.01 0.08 0.88 -0.75 4.76 4.95 1ss4B1 ASN 32 HB2 -0.02 0.03 -0.01 -0.04 2.88 2.84 1ss4B1 ASN 32 HB3 -0.01 -0.05 0.02 -0.04 2.79 2.71 1ss4B1 ASN 32 HD21 -0.02 -0.00 -0.09 -0.04 7.03 6.87 1ss4B1 ASN 32 HD22 -0.02 -0.03 -0.08 -0.04 7.74 7.57 1ss4B1 LEU 33 H -0.00 0.10 0.11 -0.55 8.37 8.03 1ss4B1 LEU 33 HA 0.00 0.05 0.51 -0.75 4.35 4.16 1ss4B1 LEU 33 HB2 0.01 0.02 0.07 -0.04 1.64 1.69 1ss4B1 LEU 33 HB3 -0.00 0.01 0.13 -0.04 1.64 1.74 1ss4B1 LEU 33 HG -0.00 -0.00 -0.33 -0.04 1.64 1.27 1ss4B1 LEU 33 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 1ss4B1 LEU 33 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.78 1ss4B1 GLU 34 H -0.01 0.11 0.34 -0.55 8.60 8.50 1ss4B1 GLU 34 HA -0.01 0.20 0.86 -0.75 4.29 4.59 1ss4B1 GLU 34 HB2 -0.01 0.15 0.07 -0.04 2.09 2.25 1ss4B1 GLU 34 HB3 -0.01 -0.02 0.17 -0.04 1.99 2.09 1ss4B1 GLU 34 HG2 -0.01 -0.07 -0.08 -0.04 2.34 2.14 1ss4B1 GLU 34 HG3 -0.01 -0.01 0.11 -0.04 2.34 2.39 1ss4B1 GLY 35 H -0.00 0.06 0.15 -0.55 8.43 8.08 1ss4B1 GLY 35 HA2 -0.00 0.04 0.35 -0.51 4.01 3.89 1ss4B1 GLY 35 HA3 -0.00 0.16 0.49 -0.51 4.01 4.15 1ss4B1 ARG 36 H -0.00 0.28 0.23 -0.55 8.46 8.43 1ss4B1 ARG 36 HA -0.00 0.34 1.08 -0.75 4.34 5.00 1ss4B1 ARG 36 HB2 -0.00 -0.03 0.05 -0.04 1.90 1.88 1ss4B1 ARG 36 HB3 -0.00 -0.02 -0.02 -0.04 1.80 1.72 1ss4B1 ARG 36 HG2 0.00 0.06 -0.09 -0.04 1.67 1.59 1ss4B1 ARG 36 HG3 0.00 -0.01 -0.11 -0.04 1.67 1.51 1ss4B1 ARG 36 HD2 -0.00 -0.02 -0.06 -0.04 3.22 3.10 1ss4B1 ARG 36 HD3 -0.00 0.02 -0.08 -0.04 3.22 3.12 1ss4B1 ALA 37 H -0.00 0.56 0.31 -0.55 8.40 8.71 1ss4B1 ALA 37 HA 0.01 0.08 0.73 -0.75 4.34 4.41 1ss4B1 ALA 37 HB3 0.02 0.03 -0.13 -0.04 1.41 1.30 1ss4B1 ASN 38 H 0.01 0.21 0.14 -0.55 8.53 8.34 1ss4B1 ASN 38 HA -0.02 0.11 0.79 -0.75 4.76 4.88 1ss4B1 ASN 38 HB2 0.01 -0.01 0.22 -0.04 2.88 3.06 1ss4B1 ASN 38 HB3 -0.00 0.02 0.02 -0.04 2.79 2.79 1ss4B1 ASN 38 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.99 1ss4B1 ASN 38 HD22 0.00 0.00 0.03 -0.04 7.74 7.73 1ss4B1 VAL 39 H -0.04 0.77 0.36 -0.55 8.24 8.78 1ss4B1 VAL 39 HA 0.06 0.01 0.74 -0.75 4.13 4.19 1ss4B1 VAL 39 HB -0.10 0.07 0.29 -0.04 2.12 2.34 1ss4B1 VAL 39 HG13 -0.06 -0.01 -0.04 -0.04 0.97 0.82 1ss4B1 VAL 39 HG23 0.04 0.03 -0.05 -0.04 0.95 0.92 1ss4B1 GLU 40 H 0.04 0.18 0.23 -0.55 8.60 8.51 1ss4B1 GLU 40 HA -0.05 0.31 1.09 -0.75 4.29 4.89 1ss4B1 GLU 40 HB2 -0.00 -0.02 -0.10 -0.04 2.09 1.92 1ss4B1 GLU 40 HB3 0.02 -0.01 0.05 -0.04 1.99 2.00 1ss4B1 GLU 40 HG2 -0.00 -0.00 0.12 -0.04 2.34 2.42 1ss4B1 GLU 40 HG3 -0.02 0.03 0.09 -0.04 2.34 2.41 1ss4B1 GLY 41 H 0.06 -0.03 0.07 -0.55 8.43 7.99 1ss4B1 GLY 41 HA2 0.12 0.12 0.47 -0.51 4.01 4.21 1ss4B1 GLY 41 HA3 0.29 -0.05 0.40 -0.51 4.01 4.14 1ss4B1 GLU 42 H 0.14 0.13 0.23 -0.55 8.60 8.56 1ss4B1 GLU 42 HA -0.08 0.29 0.84 -0.75 4.29 4.58 1ss4B1 GLU 42 HB2 0.01 0.05 0.12 -0.04 2.09 2.23 1ss4B1 GLU 42 HB3 0.03 0.06 0.09 -0.04 1.99 2.13 1ss4B1 GLU 42 HG2 0.06 0.04 0.02 -0.04 2.34 2.43 1ss4B1 GLU 42 HG3 0.13 -0.11 0.02 -0.04 2.34 2.34 1ss4B1 TRP 43 H 0.25 0.02 0.04 -0.55 7.97 7.74 1ss4B1 TRP 43 HA 0.01 0.16 0.48 -0.75 4.62 4.51 1ss4B1 TRP 43 HB2 0.00 0.09 0.02 -0.04 3.23 3.31 1ss4B1 TRP 43 HB3 0.00 0.03 0.11 -0.04 3.23 3.33 1ss4B1 TRP 43 HD1 -0.00 -0.08 0.12 -0.04 7.22 7.23 1ss4B1 TRP 43 HE1 -0.01 -0.01 0.06 -0.04 10.20 10.19 1ss4B1 TRP 43 HE3 0.00 0.02 -0.24 -0.04 7.59 7.33 1ss4B1 TRP 43 HZ2 -0.02 0.01 -0.02 -0.04 7.44 7.37 1ss4B1 TRP 43 HZ3 -0.00 0.06 -0.07 -0.04 7.13 7.07 1ss4B1 TRP 43 HH2 -0.01 0.05 -0.05 -0.04 7.19 7.14 1ss4B1 ALA 44 H -1.65 0.06 -0.32 -0.55 8.40 5.94 1ss4B1 ALA 44 HA -1.18 0.08 0.32 -0.75 4.34 2.81 1ss4B1 ALA 44 HB3 -0.94 0.06 -0.04 -0.04 1.41 0.44 1ss4B1 GLY 45 H -0.30 0.22 -0.30 -0.55 8.43 7.51 1ss4B1 GLY 45 HA2 -0.09 -0.05 0.30 -0.51 4.01 3.65 1ss4B1 GLY 45 HA3 -0.09 0.42 0.35 -0.51 4.01 4.18 1ss4B1 ARG 46 H -0.07 0.27 -0.58 -0.55 8.46 7.53 1ss4B1 ARG 46 HA 0.00 0.04 0.50 -0.75 4.34 4.13 1ss4B1 ARG 46 HB2 0.08 0.14 0.18 -0.04 1.90 2.27 1ss4B1 ARG 46 HB3 0.05 -0.02 0.05 -0.04 1.80 1.85 1ss4B1 ARG 46 HG2 0.03 -0.02 0.01 -0.04 1.67 1.65 1ss4B1 ARG 46 HG3 0.02 0.13 0.06 -0.04 1.67 1.84 1ss4B1 ARG 46 HD2 0.06 -0.03 -0.03 -0.04 3.22 3.17 1ss4B1 ARG 46 HD3 0.11 -0.09 -0.01 -0.04 3.22 3.19 1ss4B1 VAL 47 H -0.04 0.37 -0.11 -0.55 8.24 7.92 1ss4B1 VAL 47 HA 0.05 0.07 0.48 -0.75 4.13 3.97 1ss4B1 VAL 47 HB -0.05 0.05 0.18 -0.04 2.12 2.26 1ss4B1 VAL 47 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.85 1ss4B1 VAL 47 HG23 0.23 0.02 -0.00 -0.04 0.95 1.16 1ss4B1 THR 48 H -0.05 0.43 0.01 -0.55 8.28 8.12 1ss4B1 THR 48 HA 0.01 0.12 0.45 -0.75 4.39 4.22 1ss4B1 THR 48 HB 0.04 0.02 0.01 -0.04 4.32 4.35 1ss4B1 THR 48 HG23 -0.01 0.02 -0.04 -0.04 1.22 1.15 1ss4B1 GLY 49 H -0.01 0.33 -0.34 -0.55 8.43 7.86 1ss4B1 GLY 49 HA2 -0.00 0.03 0.26 -0.51 4.01 3.78 1ss4B1 GLY 49 HA3 -0.00 0.12 0.53 -0.51 4.01 4.14 1ss4B1 LEU 50 H -0.01 0.02 -0.17 -0.55 8.37 7.66 1ss4B1 LEU 50 HA -0.02 0.20 0.68 -0.75 4.35 4.45 1ss4B1 LEU 50 HB2 0.02 -0.07 -0.12 -0.04 1.64 1.43 1ss4B1 LEU 50 HB3 0.01 0.06 -0.07 -0.04 1.64 1.60 1ss4B1 LEU 50 HG 0.01 0.01 -0.26 -0.04 1.64 1.36 1ss4B1 LEU 50 HD13 0.03 -0.00 -0.07 -0.04 0.93 0.85 1ss4B1 LEU 50 HD23 -0.06 0.03 -0.12 -0.04 0.89 0.69 1ss4B1 GLY 51 H -0.02 0.19 -0.01 -0.55 8.43 8.04 1ss4B1 GLY 51 HA2 -0.02 -0.00 0.18 -0.51 4.01 3.66 1ss4B1 GLY 51 HA3 -0.01 0.12 0.50 -0.51 4.01 4.11 1ss4B1 SER 52 H -0.01 0.23 0.14 -0.55 8.46 8.27 1ss4B1 SER 52 HA -0.02 0.02 0.49 -0.75 4.49 4.23 1ss4B1 SER 52 HB2 -0.00 -0.03 0.11 -0.04 3.95 3.99 1ss4B1 SER 52 HB3 -0.00 0.04 0.18 -0.04 3.93 4.10 1ss4B1 GLN 53 H -0.05 0.24 0.22 -0.55 8.47 8.34 1ss4B1 GLN 53 HA 0.03 0.33 0.67 -0.75 4.36 4.63 1ss4B1 GLN 53 HB2 0.04 0.05 -0.26 -0.04 2.15 1.94 1ss4B1 GLN 53 HB3 -0.07 -0.10 -0.14 -0.04 2.02 1.67 1ss4B1 GLN 53 HG2 -0.14 -0.06 -0.46 -0.04 2.40 1.70 1ss4B1 GLN 53 HG3 0.01 0.13 -0.13 -0.04 2.39 2.37 1ss4B1 GLN 53 HE21 -0.13 0.00 -0.16 -0.04 6.97 6.65 1ss4B1 GLN 53 HE22 -0.25 -0.02 -0.17 -0.04 7.69 7.21 1ss4B1 CYS 54 H 0.01 0.70 0.32 -0.55 8.50 8.99 1ss4B1 CYS 54 HA -0.08 0.34 1.01 -0.75 4.58 5.10 1ss4B1 CYS 54 HB2 -0.02 0.05 -0.05 -0.04 2.97 2.91 1ss4B1 CYS 54 HB3 -0.01 -0.12 0.15 -0.04 2.97 2.96 1ss4B1 VAL 55 H -0.15 0.67 0.33 -0.55 8.24 8.54 1ss4B1 VAL 55 HA -0.24 0.20 1.10 -0.75 4.13 4.43 1ss4B1 VAL 55 HB -0.32 -0.04 0.04 -0.04 2.12 1.76 1ss4B1 VAL 55 HG13 -0.43 0.02 -0.26 -0.04 0.97 0.25 1ss4B1 VAL 55 HG23 -0.88 -0.01 -0.23 -0.04 0.95 -0.21 1ss4B1 GLU 56 H -0.13 0.59 0.35 -0.55 8.60 8.87 1ss4B1 GLU 56 HA -0.05 0.20 1.20 -0.75 4.29 4.88 1ss4B1 GLU 56 HB2 -0.04 -0.01 0.07 -0.04 2.09 2.06 1ss4B1 GLU 56 HB3 -0.04 -0.03 0.17 -0.04 1.99 2.05 1ss4B1 GLU 56 HG2 -0.02 0.06 -0.18 -0.04 2.34 2.16 1ss4B1 GLU 56 HG3 -0.02 -0.02 -0.07 -0.04 2.34 2.19 1ss4B1 ILE 57 H -0.04 0.60 0.41 -0.55 8.25 8.68 1ss4B1 ILE 57 HA -0.04 0.34 1.29 -0.75 4.18 5.02 1ss4B1 ILE 57 HB -0.03 0.07 0.09 -0.04 1.89 1.98 1ss4B1 ILE 57 HG12 -0.01 -0.00 0.03 -0.04 1.49 1.47 1ss4B1 ILE 57 HG13 -0.01 -0.10 -0.11 -0.04 1.21 0.95 1ss4B1 ILE 57 HG23 -0.08 -0.02 -0.21 -0.04 0.93 0.57 1ss4B1 ILE 57 HD13 0.00 0.00 -0.13 -0.04 0.88 0.72 1ss4B1 ALA 58 H -0.02 0.67 0.29 -0.55 8.40 8.79 1ss4B1 ALA 58 HA -0.00 0.37 0.87 -0.75 4.34 4.82 1ss4B1 ALA 58 HB3 0.01 -0.02 0.04 -0.04 1.41 1.40 1ss4B1 VAL 61 HA -0.01 0.07 0.44 -0.75 4.13 3.88 1ss4B1 VAL 61 HB -0.01 -0.08 0.08 -0.04 2.12 2.07 1ss4B1 VAL 61 HG13 -0.02 0.02 -0.03 -0.04 0.97 0.90 1ss4B1 VAL 61 HG23 -0.02 0.07 -0.05 -0.04 0.95 0.92 1ss4B1 THR 62 H 0.01 0.40 0.25 -0.55 8.28 8.39 1ss4B1 THR 62 HA 0.00 0.20 0.60 -0.75 4.39 4.44 1ss4B1 THR 62 HB 0.04 -0.01 0.14 -0.04 4.32 4.45 1ss4B1 THR 62 HG23 0.14 0.04 -0.01 -0.04 1.22 1.35 1ss4B1 PRO 63 HA -0.03 0.13 0.47 -0.51 4.44 4.49 1ss4B1 PRO 63 HB2 -0.02 -0.05 0.09 -0.04 2.28 2.26 1ss4B1 PRO 63 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 1ss4B1 PRO 63 HG2 -0.02 0.02 0.14 -0.04 2.03 2.14 1ss4B1 PRO 63 HG3 -0.03 0.16 0.17 -0.04 2.03 2.29 1ss4B1 PRO 63 HD2 -0.00 0.02 0.21 -0.04 3.68 3.87 1ss4B1 PRO 63 HD3 -0.02 0.29 0.20 -0.04 3.65 4.08 1ss4B1 ASP 64 H -0.04 0.07 -0.23 -0.55 8.40 7.65 1ss4B1 ASP 64 HA -0.12 0.17 0.55 -0.75 4.63 4.47 1ss4B1 ASP 64 HB2 -0.19 0.04 0.14 -0.04 2.71 2.66 1ss4B1 ASP 64 HB3 -0.03 0.03 0.09 -0.04 2.70 2.75 1ss4B1 GLY 65 H -0.10 0.51 -0.49 -0.55 8.43 7.80 1ss4B1 GLY 65 HA2 -0.08 0.10 0.26 -0.51 4.01 3.79 1ss4B1 GLY 65 HA3 -0.15 0.09 0.37 -0.51 4.01 3.80 1ss4B1 HIS 66 H -0.22 -0.05 -0.50 -0.55 8.41 7.09 1ss4B1 HIS 66 HA 0.00 0.23 0.70 -0.75 4.63 4.81 1ss4B1 HIS 66 HB2 0.01 -0.07 -0.00 -0.04 3.26 3.15 1ss4B1 HIS 66 HB3 0.00 0.00 0.03 -0.04 3.20 3.20 1ss4B1 HIS 66 HD2 0.00 0.03 -0.09 -0.04 6.97 6.87 1ss4B1 HIS 66 HE1 0.01 -0.05 0.03 -0.04 7.75 7.69 1ss4B1 SER 67 H 0.05 -0.02 -0.00 -0.55 8.46 7.94 1ss4B1 SER 67 HA 0.04 0.32 1.07 -0.75 4.49 5.17 1ss4B1 SER 67 HB2 0.08 -0.08 0.03 -0.04 3.95 3.94 1ss4B1 SER 67 HB3 0.03 0.06 -0.02 -0.04 3.93 3.95 1ss4B1 ARG 68 H 0.00 0.26 0.21 -0.55 8.46 8.38 1ss4B1 ARG 68 HA -0.01 0.19 1.05 -0.75 4.34 4.82 1ss4B1 ARG 68 HB2 -0.01 0.31 0.15 -0.04 1.90 2.30 1ss4B1 ARG 68 HB3 -0.02 -0.04 -0.13 -0.04 1.80 1.56 1ss4B1 ARG 68 HG2 -0.01 0.05 -0.06 -0.04 1.67 1.61 1ss4B1 ARG 68 HG3 0.00 -0.06 -0.58 -0.04 1.67 0.99 1ss4B1 ARG 68 HD2 0.00 0.11 -0.09 -0.04 3.22 3.21 1ss4B1 ARG 68 HD3 -0.01 -0.08 -0.12 -0.04 3.22 2.97 1ss4B1 ILE 69 H -0.07 0.34 0.16 -0.55 8.25 8.14 1ss4B1 ILE 69 HA -0.11 0.26 1.06 -0.75 4.18 4.63 1ss4B1 ILE 69 HB -0.30 0.01 0.17 -0.04 1.89 1.72 1ss4B1 ILE 69 HG12 -0.13 0.05 -0.02 -0.04 1.49 1.35 1ss4B1 ILE 69 HG13 -0.05 -0.08 -0.32 -0.04 1.21 0.72 1ss4B1 ILE 69 HG23 -0.42 -0.01 -0.21 -0.04 0.93 0.25 1ss4B1 ILE 69 HD13 -0.26 0.00 -0.06 -0.04 0.88 0.52 1ss4B1 GLU 70 H -0.08 0.55 0.16 -0.55 8.60 8.69 1ss4B1 GLU 70 HA -0.05 0.21 0.90 -0.75 4.29 4.60 1ss4B1 GLU 70 HB2 -0.03 0.02 -0.12 -0.04 2.09 1.92 1ss4B1 GLU 70 HB3 -0.04 -0.08 0.04 -0.04 1.99 1.87 1ss4B1 GLU 70 HG2 -0.04 -0.02 -0.34 -0.04 2.34 1.89 1ss4B1 GLU 70 HG3 -0.03 0.00 -0.06 -0.04 2.34 2.22 1ss4B1 LEU 71 H -0.04 0.72 0.22 -0.55 8.37 8.73 1ss4B1 LEU 71 HA -0.01 0.20 0.80 -0.75 4.35 4.58 1ss4B1 LEU 71 HB2 0.01 -0.05 0.18 -0.04 1.64 1.74 1ss4B1 LEU 71 HB3 0.05 -0.07 0.04 -0.04 1.64 1.62 1ss4B1 LEU 71 HG -0.07 0.11 -0.07 -0.04 1.64 1.57 1ss4B1 LEU 71 HD13 0.15 -0.02 -0.14 -0.04 0.93 0.88 1ss4B1 LEU 71 HD23 0.07 -0.00 -0.09 -0.04 0.89 0.83 1ss4B1 SER 72 H -0.01 0.69 0.44 -0.55 8.46 9.04 1ss4B1 SER 72 HA -0.07 0.27 1.07 -0.75 4.49 5.00 1ss4B1 SER 72 HB2 -0.05 -0.05 -0.06 -0.04 3.95 3.75 1ss4B1 SER 72 HB3 -0.19 -0.01 -0.09 -0.04 3.93 3.60 1ss4B1 ARG 73 H -0.10 0.65 0.32 -0.55 8.46 8.77 1ss4B1 ARG 73 HA 0.02 0.32 1.07 -0.75 4.34 5.00 1ss4B1 ARG 73 HB2 -0.00 -0.13 -0.12 -0.04 1.90 1.61 1ss4B1 ARG 73 HB3 -0.03 -0.08 0.17 -0.04 1.80 1.82 1ss4B1 ARG 73 HG2 0.01 0.07 -0.26 -0.04 1.67 1.46 1ss4B1 ARG 73 HG3 0.03 0.17 0.11 -0.04 1.67 1.94 1ss4B1 ARG 73 HD2 0.01 0.12 0.08 -0.04 3.22 3.39 1ss4B1 ARG 73 HD3 0.01 -0.26 -0.03 -0.04 3.22 2.89 1ss4B1 PHE 74 H 0.21 0.18 0.14 -0.55 8.34 8.32 1ss4B1 PHE 74 HA -0.03 0.06 0.69 -0.75 4.62 4.60 1ss4B1 PHE 74 HB2 -0.02 -0.09 0.13 -0.04 3.15 3.12 1ss4B1 PHE 74 HB3 -0.02 0.24 -0.16 -0.04 3.06 3.07 1ss4B1 PHE 74 HD2 -0.03 0.05 -0.18 -0.04 7.28 7.08 1ss4B1 PHE 74 HE2 -0.04 -0.01 -0.09 -0.04 7.38 7.20 1ss4B1 PHE 74 HZ -0.04 -0.02 -0.10 -0.04 7.32 7.13 1ss4B1 LEU 75 H 0.01 0.59 0.43 -0.55 8.37 8.86 1ss4B1 LEU 75 HA 0.04 0.11 0.82 -0.75 4.35 4.57 1ss4B1 LEU 75 HB2 -0.01 0.10 0.14 -0.04 1.64 1.83 1ss4B1 LEU 75 HB3 0.01 -0.04 0.01 -0.04 1.64 1.58 1ss4B1 LEU 75 HG 0.01 0.02 -0.00 -0.04 1.64 1.62 1ss4B1 LEU 75 HD13 -0.03 -0.02 -0.18 -0.04 0.93 0.65 1ss4B1 LEU 75 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 1ss4B1 THR 76 H 0.08 0.42 0.29 -0.55 8.28 8.52 1ss4B1 THR 76 HA 0.06 0.12 0.68 -0.75 4.39 4.49 1ss4B1 THR 76 HB 0.02 -0.14 0.02 -0.04 4.32 4.18 1ss4B1 THR 76 HG23 0.02 0.07 -0.08 -0.04 1.22 1.18 1ss4B1 PRO 77 HA 0.02 0.06 0.38 -0.51 4.44 4.39 1ss4B1 PRO 77 HB2 -0.05 0.12 0.03 -0.04 2.28 2.34 1ss4B1 PRO 77 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 1ss4B1 PRO 77 HG2 -0.17 0.02 -0.03 -0.04 2.03 1.81 1ss4B1 PRO 77 HG3 -0.06 0.03 0.05 -0.04 2.03 2.00 1ss4B1 PRO 77 HD2 0.18 0.00 0.46 -0.04 3.68 4.28 1ss4B1 PRO 77 HD3 0.05 0.28 0.07 -0.04 3.65 4.00 1ss4B1 PRO 78 HA 0.04 0.10 0.35 -0.51 4.44 4.41 1ss4B1 PRO 78 HB2 -0.01 0.08 0.05 -0.04 2.28 2.36 1ss4B1 PRO 78 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 1ss4B1 PRO 78 HG2 -0.02 0.04 0.02 -0.04 2.03 2.02 1ss4B1 PRO 78 HG3 -0.00 0.01 0.07 -0.04 2.03 2.07 1ss4B1 PRO 78 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 1ss4B1 PRO 78 HD3 0.01 0.17 0.18 -0.04 3.65 3.97 1ss4B1 THR 79 H -0.02 0.08 0.14 -0.55 8.28 7.93 1ss4B1 THR 79 HA -0.20 0.10 0.50 -0.75 4.39 4.03 1ss4B1 THR 79 HB -0.08 0.01 0.13 -0.04 4.32 4.34 1ss4B1 THR 79 HG23 -0.05 0.01 0.06 -0.04 1.22 1.20 1ss4B1 ILE 80 H -0.10 0.09 0.18 -0.55 8.25 7.86 1ss4B1 ILE 80 HA -0.04 0.25 0.97 -0.75 4.18 4.61 1ss4B1 ILE 80 HB -0.04 -0.02 0.15 -0.04 1.89 1.94 1ss4B1 ILE 80 HG12 -0.10 -0.01 0.05 -0.04 1.49 1.39 1ss4B1 ILE 80 HG13 -0.05 -0.01 -0.17 -0.04 1.21 0.94 1ss4B1 ILE 80 HG23 -0.06 0.05 -0.15 -0.04 0.93 0.73 1ss4B1 ILE 80 HD13 -0.05 0.00 -0.02 -0.04 0.88 0.77 1ss4B1 ALA 81 H -0.04 0.18 0.11 -0.55 8.40 8.10 1ss4B1 ALA 81 HA -0.00 0.14 0.45 -0.75 4.34 4.17 1ss4B1 ALA 81 HB3 0.03 0.03 -0.03 -0.04 1.41 1.40 1ss4B1 ASP 82 H 0.03 0.31 0.12 -0.55 8.40 8.31 1ss4B1 ASP 82 HA -0.11 0.09 0.80 -0.75 4.63 4.65 1ss4B1 ASP 82 HB2 -0.03 0.09 -0.25 -0.04 2.71 2.48 1ss4B1 ASP 82 HB3 -0.01 0.03 0.02 -0.04 2.70 2.69 1ss4B1 HIS 83 H -0.40 0.19 0.14 -0.55 8.41 7.80 1ss4B1 HIS 83 HA 0.01 0.22 0.82 -0.75 4.63 4.92 1ss4B1 HIS 83 HB2 0.02 0.09 0.20 -0.04 3.26 3.53 1ss4B1 HIS 83 HB3 0.01 0.03 -0.01 -0.04 3.20 3.19 1ss4B1 HIS 83 HD2 0.05 0.11 -0.06 -0.04 6.97 7.02 1ss4B1 HIS 83 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.69 1ss4B1 ARG 84 H -0.09 0.04 0.04 -0.55 8.46 7.89 1ss4B1 ARG 84 HA -0.03 0.09 0.42 -0.75 4.34 4.06 1ss4B1 ARG 84 HB2 -0.05 -0.06 0.08 -0.04 1.90 1.84 1ss4B1 ARG 84 HB3 -0.04 0.20 -0.02 -0.04 1.80 1.89 1ss4B1 ARG 84 HG2 -0.07 0.04 0.10 -0.04 1.67 1.70 1ss4B1 ARG 84 HG3 -0.14 -0.15 0.14 -0.04 1.67 1.48 1ss4B1 ARG 84 HD2 -0.05 0.09 0.10 -0.04 3.22 3.33 1ss4B1 ARG 84 HD3 -0.05 -0.01 0.11 -0.04 3.22 3.23 1ss4B1 THR 85 H 0.01 -0.03 -0.33 -0.55 8.28 7.37 1ss4B1 THR 85 HA 0.01 0.39 0.93 -0.75 4.39 4.97 1ss4B1 THR 85 HB 0.01 0.01 0.13 -0.04 4.32 4.42 1ss4B1 THR 85 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.06 1ss4B1 ALA 86 H 0.06 0.35 -0.40 -0.55 8.40 7.86 1ss4B1 ALA 86 HA 0.04 -0.02 0.39 -0.75 4.34 3.99 1ss4B1 ALA 86 HB3 0.07 -0.00 0.07 -0.04 1.41 1.51 1ss4B1 PRO 87 HA 0.04 0.10 0.44 -0.51 4.44 4.51 1ss4B1 PRO 87 HB2 0.03 -0.13 -0.07 -0.04 2.28 2.07 1ss4B1 PRO 87 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 1ss4B1 PRO 87 HG2 0.02 0.06 -0.21 -0.04 2.03 1.86 1ss4B1 PRO 87 HG3 0.02 0.02 0.02 -0.04 2.03 2.04 1ss4B1 PRO 87 HD2 0.03 0.05 0.18 -0.04 3.68 3.89 1ss4B1 PRO 87 HD3 0.02 0.13 0.16 -0.04 3.65 3.92 1ss4B1 VAL 88 H 0.06 0.09 0.11 -0.55 8.24 7.95 1ss4B1 VAL 88 HA 0.07 0.18 0.37 -0.75 4.13 4.00 1ss4B1 VAL 88 HB 0.09 -0.07 0.09 -0.04 2.12 2.19 1ss4B1 VAL 88 HG13 0.17 -0.00 -0.12 -0.04 0.97 0.98 1ss4B1 VAL 88 HG23 0.18 0.01 0.02 -0.04 0.95 1.12 1ss4B1 ASN 89 H 0.04 0.02 -0.21 -0.55 8.53 7.83 1ss4B1 ASN 89 HA 0.03 0.16 0.64 -0.75 4.76 4.84 1ss4B1 ASN 89 HB2 0.02 0.00 0.10 -0.04 2.88 2.96 1ss4B1 ASN 89 HB3 0.03 -0.02 0.04 -0.04 2.79 2.80 1ss4B1 ASN 89 HD21 0.01 -0.01 0.03 -0.04 7.03 7.03 1ss4B1 ASN 89 HD22 0.01 -0.00 0.04 -0.04 7.74 7.76 1ss4B1 ALA 90 H 0.02 0.64 -0.27 -0.55 8.40 8.25 1ss4B1 ALA 90 HA 0.00 0.03 0.73 -0.75 4.34 4.35 1ss4B1 ALA 90 HB3 0.01 0.03 -0.09 -0.04 1.41 1.32 1ss4B1 LEU 91 H -0.02 0.06 0.11 -0.55 8.37 7.98 1ss4B1 LEU 91 HA -0.03 0.09 0.57 -0.75 4.35 4.23 1ss4B1 LEU 91 HB2 -0.04 -0.02 0.10 -0.04 1.64 1.65 1ss4B1 LEU 91 HB3 -0.05 -0.02 0.04 -0.04 1.64 1.57 1ss4B1 LEU 91 HG -0.02 -0.02 -0.03 -0.04 1.64 1.53 1ss4B1 LEU 91 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 1ss4B1 LEU 91 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.82 1ss4B1 GLY 92 H -0.08 0.08 0.16 -0.55 8.43 8.04 1ss4B1 GLY 92 HA2 -0.17 -0.06 0.30 -0.51 4.01 3.57 1ss4B1 GLY 92 HA3 -0.10 0.22 0.85 -0.51 4.01 4.46 1ss4B1 TYR 93 H -0.06 0.06 0.12 -0.55 8.29 7.86 1ss4B1 TYR 93 HA -0.01 -0.04 0.40 -0.75 4.56 4.16 1ss4B1 TYR 93 HB2 0.01 0.00 0.11 -0.04 3.06 3.14 1ss4B1 TYR 93 HB3 0.01 0.03 -0.06 -0.04 2.98 2.92 1ss4B1 TYR 93 HD2 -0.01 0.00 0.05 -0.04 7.15 7.15 1ss4B1 TYR 93 HE2 -0.00 0.01 0.02 -0.04 6.85 6.83 1ss4B1 LEU 94 H 0.10 -0.02 0.19 -0.55 8.37 8.10 1ss4B1 LEU 94 HA 0.04 0.29 0.90 -0.75 4.35 4.82 1ss4B1 LEU 94 HB2 0.02 0.12 0.06 -0.04 1.64 1.81 1ss4B1 LEU 94 HB3 0.01 -0.12 0.20 -0.04 1.64 1.70 1ss4B1 LEU 94 HG -0.11 -0.03 -0.24 -0.04 1.64 1.21 1ss4B1 LEU 94 HD13 0.03 0.03 0.06 -0.04 0.93 1.01 1ss4B1 LEU 94 HD23 0.10 -0.02 0.00 -0.04 0.89 0.93 1ss4B1 ARG 95 H 0.00 0.16 0.21 -0.55 8.46 8.28 1ss4B1 ARG 95 HA -0.02 0.20 0.57 -0.75 4.34 4.33 1ss4B1 ARG 95 HB2 -0.16 0.03 -0.13 -0.04 1.90 1.60 1ss4B1 ARG 95 HB3 -0.21 0.15 -0.34 -0.04 1.80 1.37 1ss4B1 ARG 95 HG2 -0.48 0.01 -0.23 -0.04 1.67 0.94 1ss4B1 ARG 95 HG3 -0.13 -0.11 -0.02 -0.04 1.67 1.37 1ss4B1 ARG 95 HD2 -0.14 0.03 -0.31 -0.04 3.22 2.76 1ss4B1 ARG 95 HD3 -0.51 0.01 -0.21 -0.04 3.22 2.47 1ss4B1 VAL 96 H -0.02 0.30 0.15 -0.55 8.24 8.12 1ss4B1 VAL 96 HA -0.14 0.20 0.74 -0.75 4.13 4.17 1ss4B1 VAL 96 HB -0.44 0.05 0.08 -0.04 2.12 1.77 1ss4B1 VAL 96 HG13 -0.09 0.00 -0.06 -0.04 0.97 0.78 1ss4B1 VAL 96 HG23 0.04 0.02 0.06 -0.04 0.95 1.03 1ss4B1 PHE 98 HA 0.03 -0.12 0.26 -0.75 4.62 4.03 1ss4B1 PHE 98 HB2 0.05 0.03 0.08 -0.04 3.15 3.26 1ss4B1 PHE 98 HB3 0.03 0.03 -0.07 -0.04 3.06 3.01 1ss4B1 PHE 98 HD2 0.07 0.06 -0.05 -0.04 7.28 7.32 1ss4B1 PHE 98 HE2 0.17 -0.01 -0.08 -0.04 7.38 7.42 1ss4B1 PHE 98 HZ 0.08 -0.02 -0.07 -0.04 7.32 7.27 1ss4B1 THR 99 H 0.16 0.11 0.13 -0.55 8.28 8.12 1ss4B1 THR 99 HA 0.08 0.26 1.00 -0.75 4.39 4.98 1ss4B1 THR 99 HB 0.06 -0.05 0.14 -0.04 4.32 4.42 1ss4B1 THR 99 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.07 1ss4B1 VAL 100 H 0.07 0.69 0.38 -0.55 8.24 8.83 1ss4B1 VAL 100 HA 0.04 0.21 0.98 -0.75 4.13 4.61 1ss4B1 VAL 100 HB 0.02 -0.09 0.04 -0.04 2.12 2.05 1ss4B1 VAL 100 HG13 0.03 0.05 -0.20 -0.04 0.97 0.80 1ss4B1 VAL 100 HG23 0.05 0.00 -0.27 -0.04 0.95 0.69 1ss4B1 GLU 101 H 0.02 0.19 0.15 -0.55 8.60 8.41 1ss4B1 GLU 101 HA 0.03 0.11 0.46 -0.75 4.29 4.13 1ss4B1 GLU 101 HB2 0.01 0.03 0.16 -0.04 2.09 2.26 1ss4B1 GLU 101 HB3 0.01 -0.02 0.12 -0.04 1.99 2.06 1ss4B1 GLU 101 HG2 0.02 -0.02 -0.06 -0.04 2.34 2.23 1ss4B1 GLU 101 HG3 0.02 0.02 0.09 -0.04 2.34 2.44 1ss4B1 ASP 102 H 0.02 0.15 -0.17 -0.55 8.40 7.85 1ss4B1 ASP 102 HA 0.03 0.17 0.88 -0.75 4.63 4.95 1ss4B1 ASP 102 HB2 0.01 0.09 -0.12 -0.04 2.71 2.65 1ss4B1 ASP 102 HB3 0.01 0.02 0.14 -0.04 2.70 2.83 1ss4B1 ILE 103 H 0.04 0.21 -0.01 -0.55 8.25 7.94 1ss4B1 ILE 103 HA 0.04 0.16 0.28 -0.75 4.18 3.90 1ss4B1 ILE 103 HB 0.06 0.04 -0.13 -0.04 1.89 1.82 1ss4B1 ILE 103 HG12 0.06 0.01 -0.18 -0.04 1.49 1.34 1ss4B1 ILE 103 HG13 0.07 0.05 -0.10 -0.04 1.21 1.19 1ss4B1 ILE 103 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.78 1ss4B1 ILE 103 HD13 0.09 -0.01 -0.35 -0.04 0.88 0.57 1ss4B1 ASP 104 H 0.02 0.01 -0.22 -0.55 8.40 7.67 1ss4B1 ASP 104 HA 0.02 0.11 0.38 -0.75 4.63 4.38 1ss4B1 ASP 104 HB2 0.01 -0.04 0.02 -0.04 2.71 2.66 1ss4B1 ASP 104 HB3 0.01 0.03 -0.03 -0.04 2.70 2.67 1ss4B1 GLU 105 H 0.01 0.05 -0.27 -0.55 8.60 7.85 1ss4B1 GLU 105 HA -0.00 0.04 0.25 -0.75 4.29 3.82 1ss4B1 GLU 105 HB2 0.00 -0.06 0.05 -0.04 2.09 2.05 1ss4B1 GLU 105 HB3 0.00 0.13 0.10 -0.04 1.99 2.18 1ss4B1 GLU 105 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.33 1ss4B1 GLU 105 HG3 -0.00 -0.00 0.03 -0.04 2.34 2.33 1ss4B1 VAL 107 HA 0.03 -0.08 0.23 -0.75 4.13 3.56 1ss4B1 VAL 107 HB 0.02 0.06 0.08 -0.04 2.12 2.25 1ss4B1 VAL 107 HG13 0.03 -0.03 -0.20 -0.04 0.97 0.73 1ss4B1 VAL 107 HG23 0.05 0.01 -0.03 -0.04 0.95 0.94 1ss4B1 SER 108 H 0.00 0.66 -0.61 -0.55 8.46 7.96 1ss4B1 SER 108 HA -0.01 -0.00 0.39 -0.75 4.49 4.11 1ss4B1 SER 108 HB2 -0.01 0.02 0.06 -0.04 3.95 3.99 1ss4B1 SER 108 HB3 -0.02 0.05 0.12 -0.04 3.93 4.04 1ss4B1 ARG 109 H -0.03 0.67 0.24 -0.55 8.46 8.79 1ss4B1 ARG 109 HA -0.14 0.02 0.42 -0.75 4.34 3.89 1ss4B1 ARG 109 HB2 -0.02 0.04 0.14 -0.04 1.90 2.02 1ss4B1 ARG 109 HB3 -0.01 0.03 0.06 -0.04 1.80 1.83 1ss4B1 ARG 109 HG2 0.09 0.02 -0.14 -0.04 1.67 1.60 1ss4B1 ARG 109 HG3 -0.01 -0.06 0.02 -0.04 1.67 1.58 1ss4B1 ARG 109 HD2 0.07 -0.00 -0.01 -0.04 3.22 3.23 1ss4B1 ARG 109 HD3 0.02 -0.05 0.02 -0.04 3.22 3.16 1ss4B1 LEU 110 H -0.00 0.19 -0.22 -0.55 8.37 7.79 1ss4B1 LEU 110 HA 0.12 0.06 0.36 -0.75 4.35 4.13 1ss4B1 LEU 110 HB2 0.06 0.08 -0.02 -0.04 1.64 1.72 1ss4B1 LEU 110 HB3 0.15 -0.05 -0.10 -0.04 1.64 1.60 1ss4B1 LEU 110 HG -0.03 0.04 -0.11 -0.04 1.64 1.49 1ss4B1 LEU 110 HD13 -0.01 0.00 -0.13 -0.04 0.93 0.75 1ss4B1 LEU 110 HD23 -0.15 -0.01 -0.14 -0.04 0.89 0.55 1ss4B1 THR 111 H 0.01 0.64 -0.21 -0.55 8.28 8.17 1ss4B1 THR 111 HA 0.03 0.19 0.36 -0.75 4.39 4.22 1ss4B1 THR 111 HB 0.00 -0.04 0.03 -0.04 4.32 4.28 1ss4B1 THR 111 HG23 0.03 0.02 -0.08 -0.04 1.22 1.14 1ss4B1 LYS 112 H -0.11 0.46 -0.28 -0.55 8.42 7.94 1ss4B1 LYS 112 HA -0.08 -0.02 0.41 -0.75 4.32 3.88 1ss4B1 LYS 112 HB2 -0.41 0.18 0.17 -0.04 1.87 1.78 1ss4B1 LYS 112 HB3 -0.25 -0.10 0.04 -0.04 1.79 1.45 1ss4B1 LYS 112 HG2 -0.08 -0.10 0.05 -0.04 1.46 1.29 1ss4B1 LYS 112 HG3 -0.09 0.31 0.14 -0.04 1.46 1.77 1ss4B1 LYS 112 HD2 -0.14 -0.02 -0.08 -0.04 1.69 1.41 1ss4B1 LYS 112 HD3 -0.11 -0.06 -0.01 -0.04 1.68 1.46 1ss4B1 LYS 112 HE2 -0.05 -0.04 -0.03 -0.04 2.99 2.84 1ss4B1 LYS 112 HE3 -0.05 0.01 -0.09 -0.04 2.99 2.82 1ss4B1 HIS 113 H -0.09 0.35 -0.42 -0.55 8.41 7.70 1ss4B1 HIS 113 HA 0.01 0.09 0.70 -0.75 4.63 4.68 1ss4B1 HIS 113 HB2 0.05 0.07 0.12 -0.04 3.26 3.47 1ss4B1 HIS 113 HB3 0.04 -0.11 0.18 -0.04 3.20 3.27 1ss4B1 HIS 113 HD2 -0.02 -0.04 -0.11 -0.04 6.97 6.75 1ss4B1 HIS 113 HE1 -0.00 -0.05 -0.04 -0.04 7.75 7.61 1ss4B1 GLY 114 H 0.04 0.54 -0.50 -0.55 8.43 7.96 1ss4B1 GLY 114 HA2 0.03 -0.02 0.29 -0.51 4.01 3.80 1ss4B1 GLY 114 HA3 0.04 0.07 0.82 -0.51 4.01 4.43 1ss4B1 ALA 115 H 0.09 0.41 -0.10 -0.55 8.40 8.25 1ss4B1 ALA 115 HA 0.01 0.21 0.52 -0.75 4.34 4.32 1ss4B1 ALA 115 HB3 0.13 -0.07 -0.27 -0.04 1.41 1.16 1ss4B1 GLU 116 H 0.02 0.53 0.29 -0.55 8.60 8.90 1ss4B1 GLU 116 HA 0.03 0.10 0.84 -0.75 4.29 4.50 1ss4B1 GLU 116 HB2 0.01 -0.04 0.10 -0.04 2.09 2.12 1ss4B1 GLU 116 HB3 0.02 0.06 0.03 -0.04 1.99 2.06 1ss4B1 GLU 116 HG2 0.01 0.03 -0.04 -0.04 2.34 2.31 1ss4B1 GLU 116 HG3 0.01 0.18 -0.45 -0.04 2.34 2.04 1ss4B1 LEU 117 H 0.04 0.12 0.12 -0.55 8.37 8.10 1ss4B1 LEU 117 HA 0.07 0.07 0.58 -0.75 4.35 4.32 1ss4B1 LEU 117 HB2 0.04 -0.02 0.12 -0.04 1.64 1.73 1ss4B1 LEU 117 HB3 0.05 0.18 -0.10 -0.04 1.64 1.72 1ss4B1 LEU 117 HG 0.04 -0.00 -0.02 -0.04 1.64 1.62 1ss4B1 LEU 117 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 1ss4B1 LEU 117 HD23 0.07 -0.00 -0.14 -0.04 0.89 0.77 1ss4B1 VAL 118 H 0.10 0.54 0.33 -0.55 8.24 8.66 1ss4B1 VAL 118 HA 0.06 0.16 0.74 -0.75 4.13 4.33 1ss4B1 VAL 118 HB 0.18 -0.09 0.07 -0.04 2.12 2.24 1ss4B1 VAL 118 HG13 0.11 -0.01 -0.08 -0.04 0.97 0.94 1ss4B1 VAL 118 HG23 0.10 0.01 -0.18 -0.04 0.95 0.83 1ss4B1 GLY 119 H 0.07 0.03 0.08 -0.55 8.43 8.06 1ss4B1 GLY 119 HA2 0.02 0.21 0.80 -0.51 4.01 4.53 1ss4B1 GLY 119 HA3 -0.00 -0.05 0.42 -0.51 4.01 3.87 1ss4B1 GLU 120 H -0.00 0.19 0.21 -0.55 8.60 8.45 1ss4B1 GLU 120 HA 0.02 0.19 0.74 -0.75 4.29 4.49 1ss4B1 GLU 120 HB2 0.01 -0.01 0.14 -0.04 2.09 2.19 1ss4B1 GLU 120 HB3 0.01 0.06 -0.09 -0.04 1.99 1.92 1ss4B1 GLU 120 HG2 -0.00 -0.09 -0.03 -0.04 2.34 2.18 1ss4B1 GLU 120 HG3 0.00 0.10 -0.28 -0.04 2.34 2.13 1ss4B1 VAL 121 H 0.02 0.14 0.13 -0.55 8.24 7.99 1ss4B1 VAL 121 HA 0.04 0.20 0.69 -0.75 4.13 4.31 1ss4B1 VAL 121 HB 0.03 -0.03 0.11 -0.04 2.12 2.18 1ss4B1 VAL 121 HG13 0.05 -0.00 -0.19 -0.04 0.97 0.78 1ss4B1 VAL 121 HG23 0.04 0.01 -0.06 -0.04 0.95 0.90 1ss4B1 VAL 122 H 0.04 0.80 0.45 -0.55 8.24 8.98 1ss4B1 VAL 122 HA 0.01 0.15 0.96 -0.75 4.13 4.49 1ss4B1 VAL 122 HB 0.01 0.02 0.10 -0.04 2.12 2.21 1ss4B1 VAL 122 HG13 0.00 -0.01 -0.14 -0.04 0.97 0.79 1ss4B1 VAL 122 HG23 -0.01 0.05 -0.16 -0.04 0.95 0.79 1ss4B1 GLN 123 H -0.01 0.18 0.21 -0.55 8.47 8.29 1ss4B1 GLN 123 HA -0.02 0.25 1.15 -0.75 4.36 4.99 1ss4B1 GLN 123 HB2 -0.01 -0.04 0.01 -0.04 2.15 2.07 1ss4B1 GLN 123 HB3 -0.04 -0.05 0.13 -0.04 2.02 2.03 1ss4B1 GLN 123 HG2 -0.09 0.12 -0.38 -0.04 2.40 2.01 1ss4B1 GLN 123 HG3 -0.04 0.06 -0.11 -0.04 2.39 2.26 1ss4B1 GLN 123 HE21 -0.03 -0.12 0.01 -0.04 6.97 6.79 1ss4B1 GLN 123 HE22 -0.05 0.47 0.22 -0.04 7.69 8.28 1ss4B1 TYR 124 H -0.20 0.82 0.31 -0.55 8.29 8.67 1ss4B1 TYR 124 HA -0.20 0.11 0.82 -0.75 4.56 4.53 1ss4B1 TYR 124 HB2 -0.54 0.04 0.01 -0.04 3.06 2.53 1ss4B1 TYR 124 HB3 -1.34 -0.06 0.20 -0.04 2.98 1.74 1ss4B1 TYR 124 HD2 -0.22 -0.03 -0.01 -0.04 7.15 6.85 1ss4B1 TYR 124 HE2 0.00 0.01 -0.02 -0.04 6.85 6.80 1ss4B1 GLU 125 H -0.42 0.19 0.11 -0.55 8.60 7.93 1ss4B1 GLU 125 HA -0.25 0.06 0.33 -0.75 4.29 3.68 1ss4B1 GLU 125 HB2 -0.43 0.05 -0.09 -0.04 2.09 1.59 1ss4B1 GLU 125 HB3 -0.21 -0.03 0.21 -0.04 1.99 1.91 1ss4B1 GLU 125 HG2 -0.34 0.04 0.08 -0.04 2.34 2.08 1ss4B1 GLU 125 HG3 -0.99 -0.03 -0.01 -0.04 2.34 1.28 1ss4B1 ASN 126 H -0.11 0.11 0.20 -0.55 8.53 8.19 1ss4B1 ASN 126 HA -0.04 0.19 0.77 -0.75 4.76 4.92 1ss4B1 ASN 126 HB2 -0.01 0.01 0.15 -0.04 2.88 2.99 1ss4B1 ASN 126 HB3 -0.04 -0.02 -0.02 -0.04 2.79 2.66 1ss4B1 ASN 126 HD21 0.01 -0.00 -0.01 -0.04 7.03 6.98 1ss4B1 ASN 126 HD22 -0.00 -0.00 0.03 -0.04 7.74 7.73 1ss4B1 SER 127 H -0.05 0.43 0.17 -0.55 8.46 8.47 1ss4B1 SER 127 HA 0.10 0.24 0.96 -0.75 4.49 5.03 1ss4B1 SER 127 HB2 0.23 0.04 0.17 -0.04 3.95 4.34 1ss4B1 SER 127 HB3 0.35 0.01 0.06 -0.04 3.93 4.30 1ss4B1 TYR 128 H -0.17 0.35 0.27 -0.55 8.29 8.19 1ss4B1 TYR 128 HA 0.06 0.12 0.65 -0.75 4.56 4.63 1ss4B1 TYR 128 HB2 0.06 0.13 0.24 -0.04 3.06 3.44 1ss4B1 TYR 128 HB3 0.06 0.06 0.00 -0.04 2.98 3.06 1ss4B1 TYR 128 HD2 0.08 0.03 -0.30 -0.04 7.15 6.91 1ss4B1 TYR 128 HE2 -0.07 0.00 -0.09 -0.04 6.85 6.66 1ss4B1 ARG 129 H 0.23 0.55 0.43 -0.55 8.46 9.12 1ss4B1 ARG 129 HA 0.07 0.34 1.10 -0.75 4.34 5.10 1ss4B1 ARG 129 HB2 0.09 -0.08 0.08 -0.04 1.90 1.96 1ss4B1 ARG 129 HB3 0.07 0.02 -0.03 -0.04 1.80 1.82 1ss4B1 ARG 129 HG2 0.02 0.02 -0.12 -0.04 1.67 1.55 1ss4B1 ARG 129 HG3 0.05 -0.06 -0.39 -0.04 1.67 1.23 1ss4B1 ARG 129 HD2 0.03 0.01 -0.11 -0.04 3.22 3.11 1ss4B1 ARG 129 HD3 0.05 -0.03 -0.09 -0.04 3.22 3.11 1ss4B1 LEU 130 H 0.11 0.65 0.44 -0.55 8.37 9.02 1ss4B1 LEU 130 HA 0.14 0.22 0.84 -0.75 4.35 4.80 1ss4B1 LEU 130 HB2 0.15 0.13 0.22 -0.04 1.64 2.10 1ss4B1 LEU 130 HB3 0.26 -0.03 -0.12 -0.04 1.64 1.71 1ss4B1 LEU 130 HG 0.08 -0.04 -0.23 -0.04 1.64 1.41 1ss4B1 LEU 130 HD13 0.12 0.00 -0.10 -0.04 0.93 0.91 1ss4B1 LEU 130 HD23 0.28 0.02 -0.12 -0.04 0.89 1.02 1ss4B1 CYS 131 H 0.15 0.69 0.46 -0.55 8.50 9.25 1ss4B1 CYS 131 HA 0.05 0.11 0.68 -0.75 4.58 4.67 1ss4B1 CYS 131 HB2 0.09 -0.01 -0.02 -0.04 2.97 2.98 1ss4B1 CYS 131 HB3 0.07 -0.02 -0.22 -0.04 2.97 2.76 1ss4B1 TYR 132 H 0.17 0.12 0.23 -0.55 8.29 8.26 1ss4B1 TYR 132 HA 0.07 0.34 1.01 -0.75 4.56 5.22 1ss4B1 TYR 132 HB2 0.04 -0.15 0.16 -0.04 3.06 3.07 1ss4B1 TYR 132 HB3 0.05 0.09 -0.02 -0.04 2.98 3.06 1ss4B1 TYR 132 HD2 0.05 0.07 -0.19 -0.04 7.15 7.03 1ss4B1 TYR 132 HE2 0.03 0.01 -0.08 -0.04 6.85 6.77 1ss4B1 ILE 133 H 0.13 0.85 0.38 -0.55 8.25 9.05 1ss4B1 ILE 133 HA 0.10 0.12 0.91 -0.75 4.18 4.56 1ss4B1 ILE 133 HB 0.11 -0.06 -0.30 -0.04 1.89 1.60 1ss4B1 ILE 133 HG12 0.10 0.05 -0.42 -0.04 1.49 1.18 1ss4B1 ILE 133 HG13 0.07 0.05 -0.49 -0.04 1.21 0.80 1ss4B1 ILE 133 HG23 0.15 0.03 -0.17 -0.04 0.93 0.90 1ss4B1 ILE 133 HD13 0.09 -0.01 -0.27 -0.04 0.88 0.65 1ss4B1 ARG 134 H 0.04 0.82 0.27 -0.55 8.46 9.03 1ss4B1 ARG 134 HA -0.02 0.29 0.75 -0.75 4.34 4.61 1ss4B1 ARG 134 HB2 0.00 -0.02 0.16 -0.04 1.90 2.00 1ss4B1 ARG 134 HB3 -0.03 -0.03 -0.07 -0.04 1.80 1.62 1ss4B1 ARG 134 HG2 0.00 0.09 -0.15 -0.04 1.67 1.57 1ss4B1 ARG 134 HG3 0.03 -0.11 -0.13 -0.04 1.67 1.42 1ss4B1 ARG 134 HD2 0.01 -0.08 -0.00 -0.04 3.22 3.10 1ss4B1 ARG 134 HD3 -0.01 0.17 0.07 -0.04 3.22 3.41 1ss4B1 GLY 135 H -0.17 0.77 -0.02 -0.55 8.43 8.46 1ss4B1 GLY 135 HA2 -0.23 0.15 0.70 -0.51 4.01 4.12 1ss4B1 GLY 135 HA3 -0.95 -0.02 0.27 -0.51 4.01 2.80 1ss4B1 VAL 136 H -2.13 0.13 0.07 -0.55 8.24 5.76 1ss4B1 VAL 136 HA -0.32 0.04 0.34 -0.75 4.13 3.44 1ss4B1 VAL 136 HB -0.46 0.06 0.11 -0.04 2.12 1.79 1ss4B1 VAL 136 HG13 -0.34 0.00 -0.00 -0.04 0.97 0.59 1ss4B1 VAL 136 HG23 -0.09 -0.02 -0.21 -0.04 0.95 0.60 1ss4B1 GLU 137 H -0.13 0.14 0.18 -0.55 8.60 8.24 1ss4B1 GLU 137 HA -0.07 0.04 0.34 -0.75 4.29 3.84 1ss4B1 GLU 137 HB2 -0.07 0.12 -0.19 -0.04 2.09 1.91 1ss4B1 GLU 137 HB3 -0.05 0.01 0.22 -0.04 1.99 2.13 1ss4B1 GLU 137 HG2 -0.04 0.07 0.08 -0.04 2.34 2.41 1ss4B1 GLU 137 HG3 -0.06 -0.03 -0.01 -0.04 2.34 2.20 1ss4B1 GLY 138 H -0.13 0.48 -0.32 -0.55 8.43 7.91 1ss4B1 GLY 138 HA2 -0.07 0.04 0.15 -0.51 4.01 3.61 1ss4B1 GLY 138 HA3 -0.05 -0.00 0.31 -0.51 4.01 3.77 1ss4B1 ILE 139 H -0.13 0.43 -0.54 -0.55 8.25 7.46 1ss4B1 ILE 139 HA -0.02 0.23 0.50 -0.75 4.18 4.13 1ss4B1 ILE 139 HB -0.10 -0.05 0.02 -0.04 1.89 1.73 1ss4B1 ILE 139 HG12 -0.01 -0.03 0.05 -0.04 1.49 1.46 1ss4B1 ILE 139 HG13 -0.05 0.05 -0.05 -0.04 1.21 1.13 1ss4B1 ILE 139 HG23 0.08 0.00 -0.13 -0.04 0.93 0.85 1ss4B1 ILE 139 HD13 -0.00 -0.00 -0.05 -0.04 0.88 0.78 1ss4B1 LEU 140 H 0.00 0.21 0.29 -0.55 8.37 8.33 1ss4B1 LEU 140 HA -0.01 0.13 0.60 -0.75 4.35 4.31 1ss4B1 LEU 140 HB2 -0.02 0.07 0.16 -0.04 1.64 1.81 1ss4B1 LEU 140 HB3 -0.04 0.17 0.25 -0.04 1.64 1.97 1ss4B1 LEU 140 HG -0.30 -0.07 -0.25 -0.04 1.64 0.98 1ss4B1 LEU 140 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.79 1ss4B1 LEU 140 HD23 -0.13 0.02 -0.10 -0.04 0.89 0.64 1ss4B1 ILE 141 H 0.02 0.64 0.46 -0.55 8.25 8.82 1ss4B1 ILE 141 HA 0.06 0.10 0.90 -0.75 4.18 4.49 1ss4B1 ILE 141 HB 0.23 -0.02 0.03 -0.04 1.89 2.08 1ss4B1 ILE 141 HG12 0.39 -0.02 0.05 -0.04 1.49 1.87 1ss4B1 ILE 141 HG13 0.21 0.05 -0.58 -0.04 1.21 0.84 1ss4B1 ILE 141 HG23 0.38 0.00 -0.10 -0.04 0.93 1.16 1ss4B1 ILE 141 HD13 0.54 -0.04 -0.09 -0.04 0.88 1.25 1ss4B1 GLY 142 H 0.03 0.76 0.34 -0.55 8.43 9.01 1ss4B1 GLY 142 HA2 0.18 0.20 1.14 -0.51 4.01 5.01 1ss4B1 GLY 142 HA3 0.08 -0.06 0.26 -0.51 4.01 3.78 1ss4B1 LEU 143 H 0.19 0.49 0.40 -0.55 8.37 8.91 1ss4B1 LEU 143 HA 0.18 0.44 0.96 -0.75 4.35 5.17 1ss4B1 LEU 143 HB2 0.12 -0.13 0.02 -0.04 1.64 1.61 1ss4B1 LEU 143 HB3 0.11 -0.02 0.05 -0.04 1.64 1.74 1ss4B1 LEU 143 HG 0.15 -0.05 -0.35 -0.04 1.64 1.35 1ss4B1 LEU 143 HD13 0.07 -0.02 -0.10 -0.04 0.93 0.84 1ss4B1 LEU 143 HD23 0.15 0.06 -0.05 -0.04 0.89 1.01 1ss4B1 ALA 144 H 0.11 0.61 0.47 -0.55 8.40 9.05 1ss4B1 ALA 144 HA 0.12 0.25 1.02 -0.75 4.34 4.97 1ss4B1 ALA 144 HB3 0.03 -0.02 -0.02 -0.04 1.41 1.36 1ss4B1 GLU 145 H 0.14 0.63 0.43 -0.55 8.60 9.25 1ss4B1 GLU 145 HA 0.07 0.32 0.97 -0.75 4.29 4.89 1ss4B1 GLU 145 HB2 0.07 -0.13 -0.07 -0.04 2.09 1.92 1ss4B1 GLU 145 HB3 0.09 -0.11 0.09 -0.04 1.99 2.02 1ss4B1 GLU 145 HG2 0.06 0.17 -0.14 -0.04 2.34 2.39 1ss4B1 GLU 145 HG3 0.05 0.26 0.03 -0.04 2.34 2.64 1ss4B1 GLU 146 H 0.06 0.21 0.15 -0.55 8.60 8.47 1ss4B1 GLU 146 HA 0.13 0.12 0.79 -0.75 4.29 4.58 1ss4B1 GLU 146 HB2 0.05 -0.00 0.12 -0.04 2.09 2.22 1ss4B1 GLU 146 HB3 0.06 0.10 0.01 -0.04 1.99 2.12 1ss4B1 GLU 146 HG2 0.02 0.01 -0.00 -0.04 2.34 2.33 1ss4B1 GLU 146 HG3 0.03 -0.06 0.00 -0.04 2.34 2.28 1ss4B1 LEU 147 H 0.13 0.75 0.34 -0.55 8.37 9.05 1ss4B1 LEU 147 HA 0.05 0.03 0.64 -0.75 4.35 4.32 1ss4B1 LEU 147 HB2 0.06 0.15 -0.20 -0.04 1.64 1.61 1ss4B1 LEU 147 HB3 0.04 -0.05 -0.09 -0.04 1.64 1.49 1ss4B1 LEU 147 HG 0.09 -0.05 -0.36 -0.04 1.64 1.28 1ss4B1 LEU 147 HD13 0.01 -0.03 -0.30 -0.04 0.93 0.57 1ss4B1 LEU 147 HD23 0.05 -0.00 -0.22 -0.04 0.89 0.67 1ss4B1 GLY 148 H 0.03 0.07 0.08 -0.55 8.43 8.07 1ss4B1 GLY 148 HA2 0.02 0.01 0.22 -0.51 4.01 3.75 1ss4B1 GLY 148 HA3 0.03 0.14 0.32 -0.51 4.01 3.98