============================================================================= 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. HIS 16 0.900 143.378 153.925 -34.339 -99.200 -91.000 HIS 25 0.900 130.171 168.697 -30.415 -99.200 -91.000 PHE 27 1.000 135.933 163.650 -40.240 -99.200 -91.000 PHE 32 1.000 127.636 164.750 -38.867 -99.200 -91.000 PHE 46 1.000 137.271 160.022 -56.134 -99.200 -91.000 TYR 64 0.840 149.689 170.918 -53.113 -99.200 -91.000 TYR 89 0.840 133.219 172.768 -48.130 -99.200 -91.000 HIS 100 0.900 142.429 184.674 -46.581 -99.200 -91.000 TRP 101 1.040 145.343 187.201 -54.438 -99.200 -91.000 TRP6 101 1.020 146.154 189.241 -53.534 -99.200 -91.000 PHE 108 1.000 137.430 177.249 -60.502 -99.200 -91.000 TYR 113 0.840 129.891 172.411 -55.928 -99.200 -91.000 TYR 117 0.840 137.022 174.923 -45.314 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b1aA1 MET 1 HA 0.01 -0.06 0.23 -0.75 4.52 3.94 1b1aA1 MET 1 HB2 0.00 -0.03 0.02 -0.04 2.15 2.10 1b1aA1 MET 1 HB3 0.01 -0.00 -0.06 -0.04 2.03 1.94 1b1aA1 MET 1 HG2 0.00 -0.02 0.01 -0.04 2.63 2.58 1b1aA1 MET 1 HG3 0.00 0.01 0.04 -0.04 2.56 2.57 1b1aA1 MET 1 HE3 0.00 0.00 0.03 -0.04 2.10 2.09 1b1aA1 GLU 2 H 0.01 0.26 0.18 -0.55 8.60 8.50 1b1aA1 GLU 2 HA 0.01 0.05 0.56 -0.75 4.29 4.16 1b1aA1 GLU 2 HB2 0.01 0.10 -0.20 -0.04 2.09 1.96 1b1aA1 GLU 2 HB3 0.01 0.03 -0.04 -0.04 1.99 1.95 1b1aA1 GLU 2 HG2 0.02 0.07 0.04 -0.04 2.34 2.43 1b1aA1 GLU 2 HG3 0.01 -0.04 0.13 -0.04 2.34 2.40 1b1aA1 LYS 3 H 0.03 0.10 0.13 -0.55 8.42 8.13 1b1aA1 LYS 3 HA 0.09 0.07 0.46 -0.75 4.32 4.19 1b1aA1 LYS 3 HB2 0.17 -0.22 0.08 -0.04 1.87 1.86 1b1aA1 LYS 3 HB3 0.03 0.05 0.05 -0.04 1.79 1.88 1b1aA1 LYS 3 HG2 0.07 0.19 -0.05 -0.04 1.46 1.63 1b1aA1 LYS 3 HG3 0.08 -0.10 0.08 -0.04 1.46 1.48 1b1aA1 LYS 3 HD2 -0.00 0.09 0.05 -0.04 1.69 1.79 1b1aA1 LYS 3 HD3 0.01 -0.08 0.12 -0.04 1.68 1.69 1b1aA1 LYS 3 HE2 0.02 0.00 0.04 -0.04 2.99 3.01 1b1aA1 LYS 3 HE3 0.01 -0.00 0.00 -0.04 2.99 2.95 1b1aA1 LYS 4 H 0.39 -0.01 0.10 -0.55 8.42 8.35 1b1aA1 LYS 4 HA -0.00 0.25 0.50 -0.75 4.32 4.32 1b1aA1 LYS 4 HB2 -0.45 -0.10 0.00 -0.04 1.87 1.28 1b1aA1 LYS 4 HB3 -0.23 -0.04 0.05 -0.04 1.79 1.54 1b1aA1 LYS 4 HG2 -0.06 0.13 -0.02 -0.04 1.46 1.48 1b1aA1 LYS 4 HG3 0.14 -0.05 0.02 -0.04 1.46 1.53 1b1aA1 LYS 4 HD2 -1.18 -0.10 -0.04 -0.04 1.69 0.32 1b1aA1 LYS 4 HD3 -0.35 0.06 -0.05 -0.04 1.68 1.30 1b1aA1 LYS 4 HE2 0.15 -0.03 -0.03 -0.04 2.99 3.04 1b1aA1 LYS 4 HE3 -0.09 -0.03 -0.03 -0.04 2.99 2.80 1b1aA1 THR 5 H -0.09 0.17 -0.06 -0.55 8.28 7.74 1b1aA1 THR 5 HA -0.01 0.14 0.76 -0.75 4.39 4.53 1b1aA1 THR 5 HB -0.03 -0.12 0.22 -0.04 4.32 4.35 1b1aA1 THR 5 HG23 -0.01 0.01 0.01 -0.04 1.22 1.20 1b1aA1 ILE 6 H -0.03 0.36 0.08 -0.55 8.25 8.11 1b1aA1 ILE 6 HA -0.07 0.13 0.97 -0.75 4.18 4.45 1b1aA1 ILE 6 HB -0.09 0.05 0.03 -0.04 1.89 1.84 1b1aA1 ILE 6 HG12 -0.09 -0.11 -0.15 -0.04 1.49 1.10 1b1aA1 ILE 6 HG13 -0.01 0.04 -0.24 -0.04 1.21 0.96 1b1aA1 ILE 6 HG23 -0.27 -0.02 -0.23 -0.04 0.93 0.37 1b1aA1 ILE 6 HD13 -0.16 0.04 -0.05 -0.04 0.88 0.67 1b1aA1 VAL 7 H -0.02 0.35 0.17 -0.55 8.24 8.20 1b1aA1 VAL 7 HA 0.06 0.15 0.68 -0.75 4.13 4.27 1b1aA1 VAL 7 HB 0.02 0.20 0.10 -0.04 2.12 2.40 1b1aA1 VAL 7 HG13 0.07 -0.01 -0.15 -0.04 0.97 0.85 1b1aA1 VAL 7 HG23 0.02 -0.05 -0.07 -0.04 0.95 0.81 1b1aA1 LEU 8 H 0.10 0.52 0.23 -0.55 8.37 8.66 1b1aA1 LEU 8 HA 0.07 -0.10 0.65 -0.75 4.35 4.22 1b1aA1 LEU 8 HB2 0.07 0.14 0.18 -0.04 1.64 1.99 1b1aA1 LEU 8 HB3 0.14 -0.04 -0.07 -0.04 1.64 1.63 1b1aA1 LEU 8 HG 0.12 0.02 0.01 -0.04 1.64 1.75 1b1aA1 LEU 8 HD13 0.05 -0.03 0.02 -0.04 0.93 0.93 1b1aA1 LEU 8 HD23 0.28 0.04 0.06 -0.04 0.89 1.24 1b1aA1 GLY 9 H 0.06 0.05 -0.56 -0.55 8.43 7.43 1b1aA1 GLY 9 HA2 0.17 0.24 0.57 -0.51 4.01 4.48 1b1aA1 GLY 9 HA3 0.12 -0.02 0.17 -0.51 4.01 3.77 1b1aA1 VAL 10 H 0.27 0.29 -0.04 -0.55 8.24 8.22 1b1aA1 VAL 10 HA 0.13 0.02 -0.01 -0.75 4.13 3.52 1b1aA1 VAL 10 HB 0.05 0.12 -0.46 -0.04 2.12 1.79 1b1aA1 VAL 10 HG13 0.04 -0.01 0.03 -0.04 0.97 0.98 1b1aA1 VAL 10 HG23 0.10 -0.04 -0.21 -0.04 0.95 0.75 1b1aA1 ILE 11 H 0.04 0.51 0.14 -0.55 8.25 8.39 1b1aA1 ILE 11 HA 0.05 0.04 0.49 -0.75 4.18 4.00 1b1aA1 ILE 11 HB 0.02 0.03 -0.06 -0.04 1.89 1.84 1b1aA1 ILE 11 HG12 0.02 -0.15 -0.17 -0.04 1.49 1.16 1b1aA1 ILE 11 HG13 0.01 0.12 0.17 -0.04 1.21 1.47 1b1aA1 ILE 11 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.80 1b1aA1 ILE 11 HD13 0.01 -0.00 -0.01 -0.04 0.88 0.84 1b1aA1 GLY 12 H 0.05 0.13 -0.09 -0.55 8.43 7.98 1b1aA1 GLY 12 HA2 0.01 0.12 0.70 -0.51 4.01 4.32 1b1aA1 GLY 12 HA3 0.03 -0.02 0.36 -0.51 4.01 3.87 1b1aA1 SER 13 H 0.06 0.28 0.16 -0.55 8.46 8.41 1b1aA1 SER 13 HA 0.04 0.17 0.45 -0.75 4.49 4.39 1b1aA1 SER 13 HB2 0.01 0.21 -0.12 -0.04 3.95 4.01 1b1aA1 SER 13 HB3 -0.01 -0.04 -0.18 -0.04 3.93 3.66 1b1aA1 ASP 14 H 0.07 0.25 -0.08 -0.55 8.40 8.09 1b1aA1 ASP 14 HA 0.13 0.12 0.55 -0.75 4.63 4.68 1b1aA1 ASP 14 HB2 0.06 0.00 0.04 -0.04 2.71 2.78 1b1aA1 ASP 14 HB3 0.06 0.05 -0.05 -0.04 2.70 2.73 1b1aA1 CYS 15 H 0.12 0.23 -0.06 -0.55 8.50 8.24 1b1aA1 CYS 15 HA 0.07 -0.16 0.61 -0.75 4.58 4.35 1b1aA1 CYS 15 HB2 0.05 0.03 0.17 -0.04 2.97 3.17 1b1aA1 CYS 15 HB3 0.06 -0.02 0.02 -0.04 2.97 2.99 1b1aA1 HIS 16 H 0.12 0.11 0.28 -0.55 8.41 8.38 1b1aA1 HIS 16 HA 0.02 0.23 0.75 -0.75 4.63 4.86 1b1aA1 HIS 16 HB2 0.02 0.01 -0.22 -0.04 3.26 3.03 1b1aA1 HIS 16 HB3 0.02 -0.00 -0.01 -0.04 3.20 3.17 1b1aA1 HIS 16 HD2 0.01 0.00 -0.18 -0.04 6.97 6.76 1b1aA1 HIS 16 HE1 0.00 0.02 -0.01 -0.04 7.75 7.71 1b1aA1 ALA 17 H 0.14 0.14 0.15 -0.55 8.40 8.27 1b1aA1 ALA 17 HA -0.01 0.21 0.64 -0.75 4.34 4.43 1b1aA1 ALA 17 HB3 0.09 0.04 0.07 -0.04 1.41 1.56 1b1aA1 VAL 18 H 0.04 -0.14 0.02 -0.55 8.24 7.61 1b1aA1 VAL 18 HA 0.03 0.26 0.79 -0.75 4.13 4.46 1b1aA1 VAL 18 HB 0.05 -0.20 -0.02 -0.04 2.12 1.91 1b1aA1 VAL 18 HG13 0.03 0.04 -0.13 -0.04 0.97 0.87 1b1aA1 VAL 18 HG23 0.05 -0.04 -0.11 -0.04 0.95 0.82 1b1aA1 GLY 19 H 0.04 -0.22 0.09 -0.55 8.43 7.79 1b1aA1 GLY 19 HA2 0.02 -0.01 0.37 -0.51 4.01 3.88 1b1aA1 GLY 19 HA3 0.01 0.19 0.44 -0.51 4.01 4.15 1b1aA1 ASN 20 H 0.03 0.10 0.13 -0.55 8.53 8.25 1b1aA1 ASN 20 HA 0.02 0.28 0.63 -0.75 4.76 4.93 1b1aA1 ASN 20 HB2 0.03 -0.11 -0.19 -0.04 2.88 2.57 1b1aA1 ASN 20 HB3 0.01 0.03 0.01 -0.04 2.79 2.80 1b1aA1 ASN 20 HD21 0.01 0.03 -0.06 -0.04 7.03 6.98 1b1aA1 ASN 20 HD22 0.02 0.05 -0.17 -0.04 7.74 7.59 1b1aA1 LYS 21 H 0.01 0.25 0.01 -0.55 8.42 8.14 1b1aA1 LYS 21 HA 0.03 0.11 0.79 -0.75 4.32 4.49 1b1aA1 LYS 21 HB2 0.01 0.01 0.26 -0.04 1.87 2.11 1b1aA1 LYS 21 HB3 0.02 0.05 0.19 -0.04 1.79 2.01 1b1aA1 LYS 21 HG2 0.01 -0.05 -0.22 -0.04 1.46 1.15 1b1aA1 LYS 21 HG3 0.01 0.03 -0.00 -0.04 1.46 1.46 1b1aA1 LYS 21 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1b1aA1 LYS 21 HD3 0.02 0.10 -0.02 -0.04 1.68 1.73 1b1aA1 LYS 21 HE2 0.01 0.01 -0.11 -0.04 2.99 2.86 1b1aA1 LYS 21 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 1b1aA1 ILE 22 H 0.05 0.02 -0.06 -0.55 8.25 7.72 1b1aA1 ILE 22 HA -0.06 0.21 0.77 -0.75 4.18 4.35 1b1aA1 ILE 22 HB -0.16 0.03 -0.01 -0.04 1.89 1.71 1b1aA1 ILE 22 HG12 0.07 -0.07 -0.21 -0.04 1.49 1.24 1b1aA1 ILE 22 HG13 0.14 -0.04 -0.02 -0.04 1.21 1.25 1b1aA1 ILE 22 HG23 -0.10 -0.01 -0.20 -0.04 0.93 0.58 1b1aA1 ILE 22 HD13 0.27 -0.06 -0.20 -0.04 0.88 0.84 1b1aA1 LEU 23 H 0.11 0.04 0.02 -0.55 8.37 8.00 1b1aA1 LEU 23 HA 0.17 0.07 0.66 -0.75 4.35 4.49 1b1aA1 LEU 23 HB2 0.09 0.06 0.18 -0.04 1.64 1.92 1b1aA1 LEU 23 HB3 0.07 0.10 0.05 -0.04 1.64 1.81 1b1aA1 LEU 23 HG 0.25 -0.12 -0.18 -0.04 1.64 1.56 1b1aA1 LEU 23 HD13 0.08 0.05 -0.04 -0.04 0.93 0.98 1b1aA1 LEU 23 HD23 0.08 0.02 -0.18 -0.04 0.89 0.76 1b1aA1 ASP 24 H 0.11 0.28 -0.26 -0.55 8.40 7.98 1b1aA1 ASP 24 HA 0.06 0.20 0.63 -0.75 4.63 4.77 1b1aA1 ASP 24 HB2 0.09 -0.08 0.01 -0.04 2.71 2.69 1b1aA1 ASP 24 HB3 0.07 0.07 -0.03 -0.04 2.70 2.76 1b1aA1 HIS 25 H 0.14 -0.08 0.13 -0.55 8.41 8.05 1b1aA1 HIS 25 HA 0.02 0.26 0.66 -0.75 4.63 4.81 1b1aA1 HIS 25 HB2 0.02 0.09 -0.17 -0.04 3.26 3.16 1b1aA1 HIS 25 HB3 0.04 -0.09 -0.00 -0.04 3.20 3.10 1b1aA1 HIS 25 HD2 0.01 0.04 0.04 -0.04 6.97 7.01 1b1aA1 HIS 25 HE1 0.00 0.01 -0.05 -0.04 7.75 7.67 1b1aA1 ALA 26 H 0.18 0.06 0.21 -0.55 8.40 8.31 1b1aA1 ALA 26 HA 0.02 0.12 0.67 -0.75 4.34 4.39 1b1aA1 ALA 26 HB3 0.28 0.06 -0.07 -0.04 1.41 1.64 1b1aA1 PHE 27 H 0.34 0.17 0.01 -0.55 8.34 8.31 1b1aA1 PHE 27 HA 0.17 0.09 0.33 -0.75 4.62 4.46 1b1aA1 PHE 27 HB2 0.07 0.12 0.40 -0.04 3.15 3.70 1b1aA1 PHE 27 HB3 0.06 -0.05 0.13 -0.04 3.06 3.17 1b1aA1 PHE 27 HD2 0.04 -0.05 -0.12 -0.04 7.28 7.11 1b1aA1 PHE 27 HE2 0.03 0.04 -0.11 -0.04 7.38 7.30 1b1aA1 PHE 27 HZ 0.03 0.05 -0.08 -0.04 7.32 7.28 1b1aA1 THR 28 H 0.06 -0.13 -0.08 -0.55 8.28 7.59 1b1aA1 THR 28 HA -0.12 0.06 0.54 -0.75 4.39 4.12 1b1aA1 THR 28 HB -0.20 0.05 -0.10 -0.04 4.32 4.03 1b1aA1 THR 28 HG23 -0.19 0.05 0.07 -0.04 1.22 1.11 1b1aA1 ASN 29 H -0.00 -0.28 -0.05 -0.55 8.53 7.65 1b1aA1 ASN 29 HA -0.08 0.21 0.42 -0.75 4.76 4.56 1b1aA1 ASN 29 HB2 0.01 -0.07 -0.13 -0.04 2.88 2.64 1b1aA1 ASN 29 HB3 -0.02 -0.12 -0.57 -0.04 2.79 2.04 1b1aA1 ASN 29 HD21 0.02 -0.30 -1.04 -0.04 7.03 5.66 1b1aA1 ASN 29 HD22 -0.01 0.13 -0.25 -0.04 7.74 7.57 1b1aA1 ALA 30 H -0.21 -0.35 -0.56 -0.55 8.40 6.73 1b1aA1 ALA 30 HA -0.31 0.32 0.72 -0.75 4.34 4.31 1b1aA1 ALA 30 HB3 -0.72 -0.05 0.02 -0.04 1.41 0.63 1b1aA1 GLY 31 H -0.40 -0.34 -0.11 -0.55 8.43 7.03 1b1aA1 GLY 31 HA2 -0.17 0.16 0.24 -0.51 4.01 3.73 1b1aA1 GLY 31 HA3 -0.22 0.21 0.76 -0.51 4.01 4.26 1b1aA1 PHE 32 H -0.54 -0.20 0.03 -0.55 8.34 7.09 1b1aA1 PHE 32 HA -0.04 0.08 0.37 -0.75 4.62 4.28 1b1aA1 PHE 32 HB2 -0.09 0.13 -0.02 -0.04 3.15 3.13 1b1aA1 PHE 32 HB3 -0.04 -0.01 -0.10 -0.04 3.06 2.86 1b1aA1 PHE 32 HD2 -0.02 -0.00 -0.07 -0.04 7.28 7.15 1b1aA1 PHE 32 HE2 0.02 -0.02 -0.03 -0.04 7.38 7.30 1b1aA1 PHE 32 HZ 0.02 0.08 -0.05 -0.04 7.32 7.33 1b1aA1 ASN 33 H 0.14 0.31 0.04 -0.55 8.53 8.47 1b1aA1 ASN 33 HA 0.01 0.15 0.61 -0.75 4.76 4.78 1b1aA1 ASN 33 HB2 0.03 0.06 0.18 -0.04 2.88 3.12 1b1aA1 ASN 33 HB3 0.02 -0.06 0.40 -0.04 2.79 3.11 1b1aA1 ASN 33 HD21 -0.00 0.00 -0.05 -0.04 7.03 6.94 1b1aA1 ASN 33 HD22 0.00 -0.05 -0.05 -0.04 7.74 7.60 1b1aA1 VAL 34 H -0.03 0.38 -0.04 -0.55 8.24 8.00 1b1aA1 VAL 34 HA -0.02 0.50 0.94 -0.75 4.13 4.80 1b1aA1 VAL 34 HB -0.22 -0.04 -0.01 -0.04 2.12 1.82 1b1aA1 VAL 34 HG13 -0.11 -0.02 -0.21 -0.04 0.97 0.58 1b1aA1 VAL 34 HG23 -0.07 -0.03 -0.17 -0.04 0.95 0.64 1b1aA1 VAL 35 H 0.01 0.39 0.38 -0.55 8.24 8.46 1b1aA1 VAL 35 HA -0.00 0.15 0.78 -0.75 4.13 4.31 1b1aA1 VAL 35 HB 0.03 -0.04 0.01 -0.04 2.12 2.08 1b1aA1 VAL 35 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.85 1b1aA1 VAL 35 HG23 0.00 0.06 -0.16 -0.04 0.95 0.82 1b1aA1 ASN 36 H 0.02 0.23 -0.01 -0.55 8.53 8.23 1b1aA1 ASN 36 HA 0.09 0.28 0.92 -0.75 4.76 5.30 1b1aA1 ASN 36 HB2 0.09 -0.01 -0.11 -0.04 2.88 2.80 1b1aA1 ASN 36 HB3 0.05 -0.02 0.11 -0.04 2.79 2.89 1b1aA1 ASN 36 HD21 0.08 0.01 -0.09 -0.04 7.03 6.99 1b1aA1 ASN 36 HD22 0.08 -0.13 -0.15 -0.04 7.74 7.51 1b1aA1 ILE 37 H 0.09 0.28 0.00 -0.55 8.25 8.07 1b1aA1 ILE 37 HA 0.02 0.05 0.64 -0.75 4.18 4.14 1b1aA1 ILE 37 HB 0.06 -0.01 -0.00 -0.04 1.89 1.90 1b1aA1 ILE 37 HG12 -0.12 0.13 -0.10 -0.04 1.49 1.36 1b1aA1 ILE 37 HG13 -0.07 -0.10 0.08 -0.04 1.21 1.08 1b1aA1 ILE 37 HG23 0.26 -0.00 -0.05 -0.04 0.93 1.09 1b1aA1 ILE 37 HD13 -0.08 0.01 -0.01 -0.04 0.88 0.75 1b1aA1 GLY 38 H -0.02 0.04 0.16 -0.55 8.43 8.07 1b1aA1 GLY 38 HA2 0.02 0.17 0.37 -0.51 4.01 4.06 1b1aA1 GLY 38 HA3 -0.02 -0.04 0.37 -0.51 4.01 3.81 1b1aA1 VAL 39 H 0.01 0.05 0.12 -0.55 8.24 7.87 1b1aA1 VAL 39 HA 0.07 -0.06 0.30 -0.75 4.13 3.68 1b1aA1 VAL 39 HB 0.04 -0.03 0.10 -0.04 2.12 2.18 1b1aA1 VAL 39 HG13 0.02 0.01 0.03 -0.04 0.97 0.99 1b1aA1 VAL 39 HG23 -0.00 0.02 -0.09 -0.04 0.95 0.84 1b1aA1 LEU 40 H 0.09 0.05 0.10 -0.55 8.37 8.07 1b1aA1 LEU 40 HA 0.35 0.06 0.45 -0.75 4.35 4.45 1b1aA1 LEU 40 HB2 0.13 0.03 -0.09 -0.04 1.64 1.67 1b1aA1 LEU 40 HB3 0.16 0.00 -0.01 -0.04 1.64 1.75 1b1aA1 LEU 40 HG 0.07 -0.11 -0.37 -0.04 1.64 1.19 1b1aA1 LEU 40 HD13 0.06 0.00 -0.04 -0.04 0.93 0.91 1b1aA1 LEU 40 HD23 0.06 0.01 -0.00 -0.04 0.89 0.91 1b1aA1 SER 41 H 0.20 0.16 0.15 -0.55 8.46 8.42 1b1aA1 SER 41 HA 0.02 0.14 0.59 -0.75 4.49 4.48 1b1aA1 SER 41 HB2 -0.05 -0.00 0.09 -0.04 3.95 3.94 1b1aA1 SER 41 HB3 -0.09 0.10 -0.22 -0.04 3.93 3.69 1b1aA1 PRO 42 HA 0.05 0.09 0.45 -0.51 4.44 4.51 1b1aA1 PRO 42 HB2 0.03 -0.08 0.11 -0.04 2.28 2.29 1b1aA1 PRO 42 HB3 0.03 0.09 0.15 -0.04 2.02 2.24 1b1aA1 PRO 42 HG2 0.00 0.11 0.09 -0.04 2.03 2.19 1b1aA1 PRO 42 HG3 0.02 0.09 0.09 -0.04 2.03 2.19 1b1aA1 PRO 42 HD2 -0.02 0.13 0.18 -0.04 3.68 3.93 1b1aA1 PRO 42 HD3 0.00 0.19 0.19 -0.04 3.65 3.99 1b1aA1 GLN 43 H 0.07 0.22 0.23 -0.55 8.47 8.44 1b1aA1 GLN 43 HA 0.18 0.15 0.45 -0.75 4.36 4.39 1b1aA1 GLN 43 HB2 0.04 0.06 0.05 -0.04 2.15 2.27 1b1aA1 GLN 43 HB3 0.04 0.11 0.03 -0.04 2.02 2.16 1b1aA1 GLN 43 HG2 0.02 -0.01 -0.15 -0.04 2.40 2.21 1b1aA1 GLN 43 HG3 0.08 0.04 -0.00 -0.04 2.39 2.47 1b1aA1 GLN 43 HE21 0.02 -0.13 0.10 -0.04 6.97 6.93 1b1aA1 GLN 43 HE22 0.03 0.01 0.07 -0.04 7.69 7.76 1b1aA1 GLU 44 H 0.05 0.08 -0.22 -0.55 8.60 7.96 1b1aA1 GLU 44 HA 0.04 0.25 0.56 -0.75 4.29 4.39 1b1aA1 GLU 44 HB2 0.02 0.03 -0.02 -0.04 2.09 2.08 1b1aA1 GLU 44 HB3 0.02 0.11 0.07 -0.04 1.99 2.14 1b1aA1 GLU 44 HG2 0.03 -0.13 0.05 -0.04 2.34 2.25 1b1aA1 GLU 44 HG3 0.02 0.09 0.01 -0.04 2.34 2.42 1b1aA1 VAL 45 H 0.06 0.14 -0.52 -0.55 8.24 7.38 1b1aA1 VAL 45 HA 0.01 0.17 0.69 -0.75 4.13 4.25 1b1aA1 VAL 45 HB -0.00 0.11 0.09 -0.04 2.12 2.27 1b1aA1 VAL 45 HG13 -0.07 0.02 -0.02 -0.04 0.97 0.86 1b1aA1 VAL 45 HG23 -0.00 0.00 -0.02 -0.04 0.95 0.89 1b1aA1 PHE 46 H 0.15 -0.10 -0.41 -0.55 8.34 7.43 1b1aA1 PHE 46 HA 0.00 0.17 0.56 -0.75 4.62 4.59 1b1aA1 PHE 46 HB2 0.01 0.08 0.04 -0.04 3.15 3.24 1b1aA1 PHE 46 HB3 0.00 0.07 -0.06 -0.04 3.06 3.04 1b1aA1 PHE 46 HD2 0.01 -0.02 -0.03 -0.04 7.28 7.20 1b1aA1 PHE 46 HE2 0.01 -0.02 -0.08 -0.04 7.38 7.25 1b1aA1 PHE 46 HZ 0.01 -0.04 -0.05 -0.04 7.32 7.20 1b1aA1 ILE 47 H 0.12 -0.14 -0.71 -0.55 8.25 6.96 1b1aA1 ILE 47 HA 0.07 0.19 0.46 -0.75 4.18 4.15 1b1aA1 ILE 47 HB 0.06 -0.15 0.16 -0.04 1.89 1.92 1b1aA1 ILE 47 HG12 0.04 0.06 0.04 -0.04 1.49 1.59 1b1aA1 ILE 47 HG13 0.03 -0.03 0.03 -0.04 1.21 1.20 1b1aA1 ILE 47 HG23 0.03 0.02 -0.10 -0.04 0.93 0.84 1b1aA1 ILE 47 HD13 0.02 0.03 -0.03 -0.04 0.88 0.86 1b1aA1 LYS 48 H 0.05 0.17 -0.36 -0.55 8.42 7.73 1b1aA1 LYS 48 HA 0.02 0.15 0.46 -0.75 4.32 4.20 1b1aA1 LYS 48 HB2 0.00 0.07 0.12 -0.04 1.87 2.02 1b1aA1 LYS 48 HB3 0.00 0.02 0.04 -0.04 1.79 1.81 1b1aA1 LYS 48 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 1b1aA1 LYS 48 HG3 0.02 0.16 0.13 -0.04 1.46 1.72 1b1aA1 LYS 48 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 1b1aA1 LYS 48 HD3 0.00 -0.07 0.07 -0.04 1.68 1.64 1b1aA1 LYS 48 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1b1aA1 LYS 48 HE3 -0.01 0.00 0.01 -0.04 2.99 2.96 1b1aA1 ALA 49 H 0.05 0.13 -0.63 -0.55 8.40 7.40 1b1aA1 ALA 49 HA 0.01 0.08 0.41 -0.75 4.34 4.08 1b1aA1 ALA 49 HB3 -0.04 0.04 0.10 -0.04 1.41 1.46 1b1aA1 ALA 50 H 0.09 0.06 -1.26 -0.55 8.40 6.74 1b1aA1 ALA 50 HA 0.08 0.16 0.59 -0.75 4.34 4.41 1b1aA1 ALA 50 HB3 0.05 0.05 0.04 -0.04 1.41 1.51 1b1aA1 ILE 51 H 0.04 0.13 -0.52 -0.55 8.25 7.35 1b1aA1 ILE 51 HA 0.01 0.11 0.34 -0.75 4.18 3.89 1b1aA1 ILE 51 HB 0.01 0.18 0.19 -0.04 1.89 2.24 1b1aA1 ILE 51 HG12 0.01 -0.04 0.02 -0.04 1.49 1.44 1b1aA1 ILE 51 HG13 0.01 0.01 0.02 -0.04 1.21 1.21 1b1aA1 ILE 51 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 1b1aA1 ILE 51 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 1b1aA1 GLU 52 H 0.02 0.24 -0.26 -0.55 8.60 8.06 1b1aA1 GLU 52 HA 0.01 0.13 0.45 -0.75 4.29 4.13 1b1aA1 GLU 52 HB2 0.01 -0.01 -0.03 -0.04 2.09 2.01 1b1aA1 GLU 52 HB3 0.00 -0.01 0.02 -0.04 1.99 1.97 1b1aA1 GLU 52 HG2 0.01 0.05 0.10 -0.04 2.34 2.47 1b1aA1 GLU 52 HG3 0.02 0.20 0.05 -0.04 2.34 2.58 1b1aA1 THR 53 H 0.04 0.29 -0.44 -0.55 8.28 7.62 1b1aA1 THR 53 HA 0.02 0.11 0.64 -0.75 4.39 4.41 1b1aA1 THR 53 HB 0.11 0.07 0.24 -0.04 4.32 4.70 1b1aA1 THR 53 HG23 0.06 -0.02 0.03 -0.04 1.22 1.24 1b1aA1 LYS 54 H 0.01 0.23 -1.29 -0.55 8.42 6.81 1b1aA1 LYS 54 HA -0.01 0.16 0.61 -0.75 4.32 4.33 1b1aA1 LYS 54 HB2 0.00 0.23 0.03 -0.04 1.87 2.09 1b1aA1 LYS 54 HB3 -0.00 -0.05 0.03 -0.04 1.79 1.73 1b1aA1 LYS 54 HG2 -0.01 -0.10 0.10 -0.04 1.46 1.41 1b1aA1 LYS 54 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.42 1b1aA1 LYS 54 HD2 -0.00 0.02 0.03 -0.04 1.69 1.70 1b1aA1 LYS 54 HD3 -0.00 -0.01 0.04 -0.04 1.68 1.66 1b1aA1 LYS 54 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1b1aA1 LYS 54 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.91 1b1aA1 ALA 55 H -0.01 -0.03 -1.23 -0.55 8.40 6.58 1b1aA1 ALA 55 HA -0.03 0.03 0.37 -0.75 4.34 3.95 1b1aA1 ALA 55 HB3 -0.02 -0.02 -0.12 -0.04 1.41 1.22 1b1aA1 ASP 56 H -0.05 0.30 0.31 -0.55 8.40 8.41 1b1aA1 ASP 56 HA -0.08 -0.06 0.09 -0.75 4.63 3.83 1b1aA1 ASP 56 HB2 -0.08 0.12 0.10 -0.04 2.71 2.81 1b1aA1 ASP 56 HB3 -0.06 -0.01 0.13 -0.04 2.70 2.71 1b1aA1 ALA 57 H -0.08 0.13 -0.44 -0.55 8.40 7.47 1b1aA1 ALA 57 HA -0.16 0.27 0.82 -0.75 4.34 4.52 1b1aA1 ALA 57 HB3 -0.16 -0.05 0.05 -0.04 1.41 1.21 1b1aA1 ILE 58 H -0.08 0.38 0.06 -0.55 8.25 8.05 1b1aA1 ILE 58 HA -0.00 0.07 0.38 -0.75 4.18 3.88 1b1aA1 ILE 58 HB -0.08 -0.03 0.15 -0.04 1.89 1.89 1b1aA1 ILE 58 HG12 -0.03 0.10 -0.25 -0.04 1.49 1.26 1b1aA1 ILE 58 HG13 -0.08 0.02 -0.58 -0.04 1.21 0.53 1b1aA1 ILE 58 HG23 -0.06 -0.05 -0.10 -0.04 0.93 0.69 1b1aA1 ILE 58 HD13 -0.06 0.01 -0.04 -0.04 0.88 0.74 1b1aA1 LEU 59 H 0.04 0.65 0.23 -0.55 8.37 8.73 1b1aA1 LEU 59 HA 0.15 0.09 0.51 -0.75 4.35 4.36 1b1aA1 LEU 59 HB2 0.14 0.07 0.10 -0.04 1.64 1.90 1b1aA1 LEU 59 HB3 0.07 -0.00 0.20 -0.04 1.64 1.87 1b1aA1 LEU 59 HG 0.18 0.02 -0.42 -0.04 1.64 1.38 1b1aA1 LEU 59 HD13 0.18 0.01 0.02 -0.04 0.93 1.09 1b1aA1 LEU 59 HD23 0.05 -0.03 -0.41 -0.04 0.89 0.47 1b1aA1 LEU 60 H 0.05 0.74 0.22 -0.55 8.37 8.83 1b1aA1 LEU 60 HA 0.03 0.05 0.38 -0.75 4.35 4.06 1b1aA1 LEU 60 HB2 -0.02 0.05 0.26 -0.04 1.64 1.89 1b1aA1 LEU 60 HB3 -0.02 -0.07 -0.05 -0.04 1.64 1.45 1b1aA1 LEU 60 HG -0.06 -0.13 -0.23 -0.04 1.64 1.18 1b1aA1 LEU 60 HD13 -0.13 0.08 0.11 -0.04 0.93 0.95 1b1aA1 LEU 60 HD23 -0.35 -0.02 -0.06 -0.04 0.89 0.43 1b1aA1 SER 61 H 0.04 0.64 0.05 -0.55 8.46 8.64 1b1aA1 SER 61 HA 0.01 -0.11 0.16 -0.75 4.49 3.79 1b1aA1 SER 61 HB2 0.00 0.15 0.00 -0.04 3.95 4.06 1b1aA1 SER 61 HB3 0.01 -0.10 -0.09 -0.04 3.93 3.72 1b1aA1 SER 62 H -0.02 0.32 0.31 -0.55 8.46 8.52 1b1aA1 SER 62 HA -0.02 0.08 0.59 -0.75 4.49 4.38 1b1aA1 SER 62 HB2 0.00 0.01 -0.05 -0.04 3.95 3.87 1b1aA1 SER 62 HB3 -0.02 0.06 0.21 -0.04 3.93 4.14 1b1aA1 LEU 63 H -0.07 0.20 0.05 -0.55 8.37 8.01 1b1aA1 LEU 63 HA -0.51 0.06 0.81 -0.75 4.35 3.96 1b1aA1 LEU 63 HB2 -0.05 0.01 0.16 -0.04 1.64 1.72 1b1aA1 LEU 63 HB3 -0.08 0.03 0.18 -0.04 1.64 1.73 1b1aA1 LEU 63 HG -0.15 0.02 -0.06 -0.04 1.64 1.42 1b1aA1 LEU 63 HD13 -0.07 -0.00 -0.18 -0.04 0.93 0.64 1b1aA1 LEU 63 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.84 1b1aA1 TYR 64 H -0.32 0.18 -0.49 -0.55 8.29 7.11 1b1aA1 TYR 64 HA 0.02 -0.04 0.33 -0.75 4.56 4.11 1b1aA1 TYR 64 HB2 0.02 0.17 0.25 -0.04 3.06 3.45 1b1aA1 TYR 64 HB3 0.02 -0.01 0.07 -0.04 2.98 3.02 1b1aA1 TYR 64 HD2 0.01 0.07 -0.06 -0.04 7.15 7.13 1b1aA1 TYR 64 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1b1aA1 GLY 65 H 0.09 0.09 0.07 -0.55 8.43 8.13 1b1aA1 GLY 65 HA2 0.08 0.06 0.42 -0.51 4.01 4.06 1b1aA1 GLY 65 HA3 0.06 0.11 0.33 -0.51 4.01 4.01 1b1aA1 GLN 66 H 0.06 0.16 0.10 -0.55 8.47 8.24 1b1aA1 GLN 66 HA 0.05 0.07 0.29 -0.75 4.36 4.01 1b1aA1 GLN 66 HB2 0.07 -0.01 -0.22 -0.04 2.15 1.94 1b1aA1 GLN 66 HB3 0.04 0.14 -0.00 -0.04 2.02 2.16 1b1aA1 GLN 66 HG2 0.04 -0.18 0.18 -0.04 2.40 2.39 1b1aA1 GLN 66 HG3 0.06 0.06 0.05 -0.04 2.39 2.53 1b1aA1 GLN 66 HE21 0.17 0.04 0.00 -0.04 6.97 7.14 1b1aA1 GLN 66 HE22 0.27 0.01 -0.01 -0.04 7.69 7.91 1b1aA1 GLY 67 H 0.03 0.10 0.12 -0.55 8.43 8.14 1b1aA1 GLY 67 HA2 0.03 0.04 0.38 -0.51 4.01 3.94 1b1aA1 GLY 67 HA3 0.02 0.06 0.31 -0.51 4.01 3.88 1b1aA1 GLU 68 H 0.04 0.18 0.30 -0.55 8.60 8.58 1b1aA1 GLU 68 HA 0.07 0.06 0.38 -0.75 4.29 4.05 1b1aA1 GLU 68 HB2 0.05 -0.05 0.05 -0.04 2.09 2.10 1b1aA1 GLU 68 HB3 0.12 0.04 0.17 -0.04 1.99 2.29 1b1aA1 GLU 68 HG2 0.07 0.05 0.06 -0.04 2.34 2.47 1b1aA1 GLU 68 HG3 0.04 -0.06 -0.08 -0.04 2.34 2.20 1b1aA1 ILE 69 H 0.06 0.34 -0.23 -0.55 8.25 7.88 1b1aA1 ILE 69 HA 0.05 0.14 0.16 -0.75 4.18 3.79 1b1aA1 ILE 69 HB 0.06 0.20 0.26 -0.04 1.89 2.37 1b1aA1 ILE 69 HG12 0.10 -0.08 -0.46 -0.04 1.49 1.01 1b1aA1 ILE 69 HG13 0.08 0.08 -0.06 -0.04 1.21 1.27 1b1aA1 ILE 69 HG23 0.02 0.06 0.16 -0.04 0.93 1.13 1b1aA1 ILE 69 HD13 0.13 -0.02 0.03 -0.04 0.88 0.97 1b1aA1 ASP 70 H 0.02 0.23 0.11 -0.55 8.40 8.21 1b1aA1 ASP 70 HA -0.03 0.00 0.76 -0.75 4.63 4.61 1b1aA1 ASP 70 HB2 -0.05 0.13 0.16 -0.04 2.71 2.91 1b1aA1 ASP 70 HB3 -0.16 0.03 0.21 -0.04 2.70 2.74 1b1aA1 CYS 71 H 0.01 0.26 -0.70 -0.55 8.50 7.52 1b1aA1 CYS 71 HA 0.04 0.16 0.65 -0.75 4.58 4.67 1b1aA1 CYS 71 HB2 0.13 0.02 0.07 -0.04 2.97 3.14 1b1aA1 CYS 71 HB3 0.08 0.06 0.23 -0.04 2.97 3.30 1b1aA1 LYS 72 H -0.01 0.48 0.09 -0.55 8.42 8.43 1b1aA1 LYS 72 HA -0.15 0.15 0.53 -0.75 4.32 4.10 1b1aA1 LYS 72 HB2 -0.08 0.00 0.00 -0.04 1.87 1.76 1b1aA1 LYS 72 HB3 -0.02 -0.03 -0.22 -0.04 1.79 1.48 1b1aA1 LYS 72 HG2 -0.04 -0.02 -0.06 -0.04 1.46 1.30 1b1aA1 LYS 72 HG3 -0.10 0.05 0.04 -0.04 1.46 1.41 1b1aA1 LYS 72 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.61 1b1aA1 LYS 72 HD3 -0.00 -0.08 -0.07 -0.04 1.68 1.48 1b1aA1 LYS 72 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1b1aA1 LYS 72 HE3 -0.03 0.05 -0.01 -0.04 2.99 2.95 1b1aA1 GLY 73 H -0.01 0.37 -0.15 -0.55 8.43 8.09 1b1aA1 GLY 73 HA2 -0.00 0.07 0.35 -0.51 4.01 3.91 1b1aA1 GLY 73 HA3 -0.00 0.01 0.40 -0.51 4.01 3.91 1b1aA1 LEU 74 H -0.05 -0.04 -0.07 -0.55 8.37 7.66 1b1aA1 LEU 74 HA -0.06 0.09 0.43 -0.75 4.35 4.06 1b1aA1 LEU 74 HB2 -0.14 0.27 0.17 -0.04 1.64 1.89 1b1aA1 LEU 74 HB3 -0.19 0.07 0.05 -0.04 1.64 1.53 1b1aA1 LEU 74 HG -0.24 -0.11 0.09 -0.04 1.64 1.34 1b1aA1 LEU 74 HD13 -1.10 0.03 -0.00 -0.04 0.93 -0.17 1b1aA1 LEU 74 HD23 -0.07 -0.00 -0.07 -0.04 0.89 0.71 1b1aA1 ARG 75 H -0.02 0.14 -0.47 -0.55 8.46 7.56 1b1aA1 ARG 75 HA 0.06 0.08 0.55 -0.75 4.34 4.28 1b1aA1 ARG 75 HB2 0.29 -0.04 0.17 -0.04 1.90 2.27 1b1aA1 ARG 75 HB3 0.06 -0.01 0.29 -0.04 1.80 2.10 1b1aA1 ARG 75 HG2 -0.10 0.08 -0.13 -0.04 1.67 1.48 1b1aA1 ARG 75 HG3 0.02 -0.06 -0.22 -0.04 1.67 1.37 1b1aA1 ARG 75 HD2 -0.19 0.01 -0.03 -0.04 3.22 2.98 1b1aA1 ARG 75 HD3 -0.08 -0.01 0.05 -0.04 3.22 3.14 1b1aA1 GLN 76 H -0.04 0.24 -0.52 -0.55 8.47 7.61 1b1aA1 GLN 76 HA -0.03 0.07 0.38 -0.75 4.36 4.03 1b1aA1 GLN 76 HB2 -0.03 0.21 0.15 -0.04 2.15 2.44 1b1aA1 GLN 76 HB3 -0.02 -0.07 0.06 -0.04 2.02 1.94 1b1aA1 GLN 76 HG2 -0.09 -0.04 0.14 -0.04 2.40 2.36 1b1aA1 GLN 76 HG3 -0.06 -0.07 0.10 -0.04 2.39 2.32 1b1aA1 GLN 76 HE21 -0.04 -0.01 0.03 -0.04 6.97 6.91 1b1aA1 GLN 76 HE22 -0.04 0.01 0.01 -0.04 7.69 7.63 1b1aA1 LYS 77 H -0.01 0.22 -0.42 -0.55 8.42 7.66 1b1aA1 LYS 77 HA 0.00 0.07 0.37 -0.75 4.32 4.01 1b1aA1 LYS 77 HB2 -0.02 0.14 0.11 -0.04 1.87 2.05 1b1aA1 LYS 77 HB3 0.01 -0.00 -0.01 -0.04 1.79 1.74 1b1aA1 LYS 77 HG2 -0.01 0.16 0.11 -0.04 1.46 1.68 1b1aA1 LYS 77 HG3 0.02 0.02 0.01 -0.04 1.46 1.48 1b1aA1 LYS 77 HD2 0.00 0.01 -0.16 -0.04 1.69 1.50 1b1aA1 LYS 77 HD3 0.02 -0.13 -0.07 -0.04 1.68 1.45 1b1aA1 LYS 77 HE2 0.02 -0.06 -0.13 -0.04 2.99 2.79 1b1aA1 LYS 77 HE3 0.01 0.08 -0.03 -0.04 2.99 3.01 1b1aA1 CYS 78 H 0.00 0.42 -0.22 -0.55 8.50 8.16 1b1aA1 CYS 78 HA -0.01 -0.04 0.33 -0.75 4.58 4.11 1b1aA1 CYS 78 HB2 0.10 0.10 0.21 -0.04 2.97 3.34 1b1aA1 CYS 78 HB3 -0.02 0.02 0.05 -0.04 2.97 2.98 1b1aA1 ASP 79 H 0.04 0.42 -0.41 -0.55 8.40 7.90 1b1aA1 ASP 79 HA 0.06 0.10 0.38 -0.75 4.63 4.41 1b1aA1 ASP 79 HB2 0.00 0.09 0.14 -0.04 2.71 2.90 1b1aA1 ASP 79 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 1b1aA1 GLU 80 H 0.01 0.47 -0.15 -0.55 8.60 8.38 1b1aA1 GLU 80 HA 0.01 0.14 0.55 -0.75 4.29 4.23 1b1aA1 GLU 80 HB2 0.00 -0.05 0.16 -0.04 2.09 2.16 1b1aA1 GLU 80 HB3 0.00 -0.04 0.07 -0.04 1.99 1.99 1b1aA1 GLU 80 HG2 0.00 0.14 0.17 -0.04 2.34 2.62 1b1aA1 GLU 80 HG3 0.01 -0.04 0.04 -0.04 2.34 2.30 1b1aA1 ALA 81 H 0.01 0.05 -1.16 -0.55 8.40 6.76 1b1aA1 ALA 81 HA 0.01 0.11 0.85 -0.75 4.34 4.56 1b1aA1 ALA 81 HB3 -0.00 -0.03 0.03 -0.04 1.41 1.37 1b1aA1 GLY 82 H 0.01 0.33 0.15 -0.55 8.43 8.37 1b1aA1 GLY 82 HA2 0.01 0.09 0.33 -0.51 4.01 3.93 1b1aA1 GLY 82 HA3 0.01 0.02 0.44 -0.51 4.01 3.97 1b1aA1 LEU 83 H 0.01 0.07 0.28 -0.55 8.37 8.18 1b1aA1 LEU 83 HA -0.02 -0.03 0.35 -0.75 4.35 3.89 1b1aA1 LEU 83 HB2 0.24 0.06 0.12 -0.04 1.64 2.02 1b1aA1 LEU 83 HB3 0.14 0.03 -0.10 -0.04 1.64 1.66 1b1aA1 LEU 83 HG 0.08 0.24 0.10 -0.04 1.64 2.02 1b1aA1 LEU 83 HD13 0.17 -0.01 0.07 -0.04 0.93 1.12 1b1aA1 LEU 83 HD23 0.07 -0.04 -0.08 -0.04 0.89 0.80 1b1aA1 GLU 84 H -0.01 -0.06 -0.26 -0.55 8.60 7.73 1b1aA1 GLU 84 HA 0.00 0.17 0.31 -0.75 4.29 4.03 1b1aA1 GLU 84 HB2 -0.02 -0.15 0.16 -0.04 2.09 2.04 1b1aA1 GLU 84 HB3 -0.01 0.05 0.09 -0.04 1.99 2.08 1b1aA1 GLU 84 HG2 0.00 0.09 -0.03 -0.04 2.34 2.36 1b1aA1 GLU 84 HG3 -0.00 -0.09 -0.12 -0.04 2.34 2.08 1b1aA1 GLY 85 H -0.03 0.04 0.10 -0.55 8.43 8.00 1b1aA1 GLY 85 HA2 -0.04 0.20 0.68 -0.51 4.01 4.34 1b1aA1 GLY 85 HA3 -0.05 -0.03 0.34 -0.51 4.01 3.77 1b1aA1 ILE 86 H -0.08 -0.14 -0.13 -0.55 8.25 7.35 1b1aA1 ILE 86 HA -0.15 0.12 0.29 -0.75 4.18 3.69 1b1aA1 ILE 86 HB -0.09 -0.18 0.05 -0.04 1.89 1.63 1b1aA1 ILE 86 HG12 -0.10 0.15 -0.10 -0.04 1.49 1.40 1b1aA1 ILE 86 HG13 -0.07 -0.04 -0.24 -0.04 1.21 0.81 1b1aA1 ILE 86 HG23 -0.19 -0.02 -0.16 -0.04 0.93 0.53 1b1aA1 ILE 86 HD13 -0.05 -0.03 -0.06 -0.04 0.88 0.70 1b1aA1 LEU 87 H -0.21 0.44 0.29 -0.55 8.37 8.34 1b1aA1 LEU 87 HA -0.61 0.13 0.74 -0.75 4.35 3.85 1b1aA1 LEU 87 HB2 -0.09 -0.04 0.01 -0.04 1.64 1.49 1b1aA1 LEU 87 HB3 -0.14 0.26 0.05 -0.04 1.64 1.76 1b1aA1 LEU 87 HG -0.23 -0.01 0.38 -0.04 1.64 1.74 1b1aA1 LEU 87 HD13 -0.65 -0.09 -0.20 -0.04 0.93 -0.05 1b1aA1 LEU 87 HD23 -0.23 -0.02 -0.14 -0.04 0.89 0.45 1b1aA1 LEU 88 H -0.54 0.19 0.07 -0.55 8.37 7.54 1b1aA1 LEU 88 HA -0.04 0.20 0.99 -0.75 4.35 4.75 1b1aA1 LEU 88 HB2 -0.15 0.05 -0.01 -0.04 1.64 1.49 1b1aA1 LEU 88 HB3 0.28 -0.09 0.13 -0.04 1.64 1.92 1b1aA1 LEU 88 HG -0.00 0.13 0.20 -0.04 1.64 1.92 1b1aA1 LEU 88 HD13 -0.05 -0.03 -0.06 -0.04 0.93 0.75 1b1aA1 LEU 88 HD23 0.09 -0.06 -0.14 -0.04 0.89 0.73 1b1aA1 TYR 89 H 0.16 0.41 0.23 -0.55 8.29 8.55 1b1aA1 TYR 89 HA 0.12 0.18 0.82 -0.75 4.56 4.93 1b1aA1 TYR 89 HB2 0.03 -0.02 -0.08 -0.04 3.06 2.95 1b1aA1 TYR 89 HB3 0.10 -0.02 0.02 -0.04 2.98 3.03 1b1aA1 TYR 89 HD2 0.04 0.05 -0.28 -0.04 7.15 6.92 1b1aA1 TYR 89 HE2 -0.05 -0.03 -0.26 -0.04 6.85 6.47 1b1aA1 VAL 90 H 0.03 0.38 0.24 -0.55 8.24 8.33 1b1aA1 VAL 90 HA 0.05 0.26 0.74 -0.75 4.13 4.43 1b1aA1 VAL 90 HB -0.01 0.05 0.09 -0.04 2.12 2.21 1b1aA1 VAL 90 HG13 0.01 0.01 0.16 -0.04 0.97 1.11 1b1aA1 VAL 90 HG23 0.06 0.00 -0.23 -0.04 0.95 0.74 1b1aA1 GLY 91 H 0.00 0.33 0.29 -0.55 8.43 8.50 1b1aA1 GLY 91 HA2 0.01 -0.06 0.12 -0.51 4.01 3.57 1b1aA1 GLY 91 HA3 0.05 0.11 0.52 -0.51 4.01 4.18 1b1aA1 GLY 92 H 0.00 0.30 0.27 -0.55 8.43 8.45 1b1aA1 GLY 92 HA2 -0.03 0.05 0.42 -0.51 4.01 3.95 1b1aA1 GLY 92 HA3 -0.06 0.07 0.42 -0.51 4.01 3.94 1b1aA1 ASN 93 H -0.18 0.18 0.08 -0.55 8.53 8.06 1b1aA1 ASN 93 HA -0.64 -0.06 0.39 -0.75 4.76 3.70 1b1aA1 ASN 93 HB2 -0.04 0.17 -0.07 -0.04 2.88 2.89 1b1aA1 ASN 93 HB3 -0.04 -0.13 -0.03 -0.04 2.79 2.55 1b1aA1 ASN 93 HD21 -0.62 -0.12 0.06 -0.04 7.03 6.31 1b1aA1 ASN 93 HD22 -0.11 -0.08 0.03 -0.04 7.74 7.54 1b1aA1 ILE 94 H 0.11 0.06 -0.09 -0.55 8.25 7.78 1b1aA1 ILE 94 HA 0.04 0.23 0.73 -0.75 4.18 4.43 1b1aA1 ILE 94 HB 0.26 -0.12 0.16 -0.04 1.89 2.15 1b1aA1 ILE 94 HG12 0.06 0.02 -0.02 -0.04 1.49 1.52 1b1aA1 ILE 94 HG13 0.01 0.22 -0.20 -0.04 1.21 1.20 1b1aA1 ILE 94 HG23 0.07 0.02 0.00 -0.04 0.93 0.98 1b1aA1 ILE 94 HD13 0.02 -0.04 -0.12 -0.04 0.88 0.70 1b1aA1 VAL 95 H 0.20 0.14 0.10 -0.55 8.24 8.13 1b1aA1 VAL 95 HA 0.06 0.11 0.63 -0.75 4.13 4.17 1b1aA1 VAL 95 HB 0.01 0.08 0.08 -0.04 2.12 2.25 1b1aA1 VAL 95 HG13 0.03 0.01 0.02 -0.04 0.97 0.99 1b1aA1 VAL 95 HG23 -0.01 -0.00 0.15 -0.04 0.95 1.04 1b1aA1 VAL 96 H 0.07 0.33 0.15 -0.55 8.24 8.24 1b1aA1 VAL 96 HA 0.09 0.15 0.59 -0.75 4.13 4.21 1b1aA1 VAL 96 HB 0.05 -0.08 -0.03 -0.04 2.12 2.02 1b1aA1 VAL 96 HG13 0.09 0.02 -0.22 -0.04 0.97 0.82 1b1aA1 VAL 96 HG23 0.03 0.09 0.02 -0.04 0.95 1.05 1b1aA1 GLY 97 H 0.03 0.19 -0.06 -0.55 8.43 8.05 1b1aA1 GLY 97 HA2 0.03 0.08 0.34 -0.51 4.01 3.95 1b1aA1 GLY 97 HA3 0.01 0.21 0.64 -0.51 4.01 4.36 1b1aA1 LYS 98 H 0.02 0.41 -0.78 -0.55 8.42 7.51 1b1aA1 LYS 98 HA 0.05 0.12 0.65 -0.75 4.32 4.39 1b1aA1 LYS 98 HB2 -0.02 0.06 0.13 -0.04 1.87 2.00 1b1aA1 LYS 98 HB3 -0.03 -0.04 0.11 -0.04 1.79 1.79 1b1aA1 LYS 98 HG2 -0.09 0.03 -0.07 -0.04 1.46 1.29 1b1aA1 LYS 98 HG3 -0.05 0.05 -0.06 -0.04 1.46 1.36 1b1aA1 LYS 98 HD2 -0.13 -0.04 0.01 -0.04 1.69 1.49 1b1aA1 LYS 98 HD3 -0.13 0.03 -0.01 -0.04 1.68 1.53 1b1aA1 LYS 98 HE2 -0.08 0.01 0.01 -0.04 2.99 2.88 1b1aA1 LYS 98 HE3 -0.06 0.07 0.02 -0.04 2.99 2.98 1b1aA1 GLN 99 H 0.10 0.45 -0.39 -0.55 8.47 8.08 1b1aA1 GLN 99 HA 0.04 0.09 0.48 -0.75 4.36 4.22 1b1aA1 GLN 99 HB2 0.04 0.00 -0.33 -0.04 2.15 1.83 1b1aA1 GLN 99 HB3 0.03 0.03 -0.12 -0.04 2.02 1.92 1b1aA1 GLN 99 HG2 -0.03 0.04 0.06 -0.04 2.40 2.43 1b1aA1 GLN 99 HG3 0.00 0.01 0.00 -0.04 2.39 2.36 1b1aA1 GLN 99 HE21 -0.08 0.10 -0.10 -0.04 6.97 6.85 1b1aA1 GLN 99 HE22 -0.06 -0.12 -0.19 -0.04 7.69 7.29 1b1aA1 HIS 100 H 0.16 0.08 -0.04 -0.55 8.41 8.07 1b1aA1 HIS 100 HA -0.00 0.14 0.45 -0.75 4.63 4.46 1b1aA1 HIS 100 HB2 0.00 0.09 -0.14 -0.04 3.26 3.18 1b1aA1 HIS 100 HB3 0.05 0.04 0.10 -0.04 3.20 3.35 1b1aA1 HIS 100 HD2 -0.04 0.03 0.07 -0.04 6.97 6.99 1b1aA1 HIS 100 HE1 -0.01 0.00 0.02 -0.04 7.75 7.72 1b1aA1 TRP 101 H 0.07 0.11 -0.11 -0.55 7.97 7.50 1b1aA1 TRP 101 HA -0.14 0.15 0.38 -0.75 4.62 4.26 1b1aA1 TRP 101 HB2 -0.04 0.21 0.06 -0.04 3.23 3.42 1b1aA1 TRP 101 HB3 -0.04 -0.07 -0.03 -0.04 3.23 3.05 1b1aA1 TRP 101 HD1 -0.06 -0.19 -0.49 -0.04 7.22 6.44 1b1aA1 TRP 101 HE1 -0.05 -0.01 -0.04 -0.04 10.20 10.07 1b1aA1 TRP 101 HE3 -0.03 0.07 0.06 -0.04 7.59 7.65 1b1aA1 TRP 101 HZ2 -0.03 -0.00 -0.00 -0.04 7.44 7.36 1b1aA1 TRP 101 HZ3 -0.02 0.02 0.02 -0.04 7.13 7.11 1b1aA1 TRP 101 HH2 -0.02 0.01 0.00 -0.04 7.19 7.14 1b1aA1 PRO 102 HA 0.18 0.10 0.35 -0.51 4.44 4.56 1b1aA1 PRO 102 HB2 -0.01 -0.09 0.17 -0.04 2.28 2.32 1b1aA1 PRO 102 HB3 0.02 0.09 0.11 -0.04 2.02 2.20 1b1aA1 PRO 102 HG2 0.04 0.27 -0.09 -0.04 2.03 2.22 1b1aA1 PRO 102 HG3 0.05 0.12 0.01 -0.04 2.03 2.17 1b1aA1 PRO 102 HD2 0.09 -0.08 -0.06 -0.04 3.68 3.60 1b1aA1 PRO 102 HD3 0.19 0.14 -0.03 -0.04 3.65 3.90 1b1aA1 ASP 103 H 0.10 0.22 0.25 -0.55 8.40 8.42 1b1aA1 ASP 103 HA -0.13 0.16 0.34 -0.75 4.63 4.24 1b1aA1 ASP 103 HB2 -0.03 -0.02 0.05 -0.04 2.71 2.67 1b1aA1 ASP 103 HB3 -0.10 0.06 0.11 -0.04 2.70 2.72 1b1aA1 VAL 104 H -0.13 -0.09 -0.92 -0.55 8.24 6.55 1b1aA1 VAL 104 HA -0.39 0.24 0.59 -0.75 4.13 3.82 1b1aA1 VAL 104 HB -0.11 0.06 0.01 -0.04 2.12 2.04 1b1aA1 VAL 104 HG13 -0.07 -0.01 0.00 -0.04 0.97 0.85 1b1aA1 VAL 104 HG23 -0.14 0.03 -0.07 -0.04 0.95 0.73 1b1aA1 GLU 105 H -0.20 0.06 -0.04 -0.55 8.60 7.88 1b1aA1 GLU 105 HA -0.28 0.17 0.57 -0.75 4.29 4.00 1b1aA1 GLU 105 HB2 -0.04 -0.04 0.08 -0.04 2.09 2.05 1b1aA1 GLU 105 HB3 -0.07 0.04 0.06 -0.04 1.99 1.98 1b1aA1 GLU 105 HG2 -0.00 -0.01 -0.10 -0.04 2.34 2.18 1b1aA1 GLU 105 HG3 0.01 0.17 -0.15 -0.04 2.34 2.33 1b1aA1 LYS 106 H -0.16 0.31 -0.02 -0.55 8.42 8.00 1b1aA1 LYS 106 HA -0.10 0.14 0.29 -0.75 4.32 3.88 1b1aA1 LYS 106 HB2 -0.13 0.02 0.03 -0.04 1.87 1.74 1b1aA1 LYS 106 HB3 -0.12 0.03 -0.01 -0.04 1.79 1.65 1b1aA1 LYS 106 HG2 -0.12 -0.06 -0.24 -0.04 1.46 1.00 1b1aA1 LYS 106 HG3 -0.11 0.03 -0.07 -0.04 1.46 1.27 1b1aA1 LYS 106 HD2 -0.09 0.03 -0.18 -0.04 1.69 1.40 1b1aA1 LYS 106 HD3 -0.08 0.00 0.00 -0.04 1.68 1.57 1b1aA1 LYS 106 HE2 -0.04 -0.02 -0.19 -0.04 2.99 2.70 1b1aA1 LYS 106 HE3 -0.03 -0.30 -0.38 -0.04 2.99 2.24 1b1aA1 ARG 107 H -0.36 -0.22 -1.45 -0.55 8.46 5.88 1b1aA1 ARG 107 HA -0.14 0.14 0.39 -0.75 4.34 3.98 1b1aA1 ARG 107 HB2 -0.26 0.12 0.34 -0.04 1.90 2.05 1b1aA1 ARG 107 HB3 -0.69 0.17 0.13 -0.04 1.80 1.37 1b1aA1 ARG 107 HG2 0.00 -0.05 0.01 -0.04 1.67 1.59 1b1aA1 ARG 107 HG3 0.08 -0.01 -0.20 -0.04 1.67 1.50 1b1aA1 ARG 107 HD2 -0.04 -0.01 0.12 -0.04 3.22 3.24 1b1aA1 ARG 107 HD3 -0.06 0.01 0.06 -0.04 3.22 3.19 1b1aA1 PHE 108 H -0.35 0.34 -0.40 -0.55 8.34 7.38 1b1aA1 PHE 108 HA -0.08 0.07 0.26 -0.75 4.62 4.12 1b1aA1 PHE 108 HB2 -0.03 0.10 0.08 -0.04 3.15 3.26 1b1aA1 PHE 108 HB3 -0.06 -0.05 0.14 -0.04 3.06 3.04 1b1aA1 PHE 108 HD2 -0.02 -0.04 -0.05 -0.04 7.28 7.13 1b1aA1 PHE 108 HE2 -0.00 -0.06 -0.04 -0.04 7.38 7.23 1b1aA1 PHE 108 HZ -0.00 -0.07 -0.03 -0.04 7.32 7.18 1b1aA1 LYS 109 H -0.02 0.05 -1.14 -0.55 8.42 6.76 1b1aA1 LYS 109 HA 0.03 0.10 0.21 -0.75 4.32 3.91 1b1aA1 LYS 109 HB2 -0.05 0.19 0.01 -0.04 1.87 1.99 1b1aA1 LYS 109 HB3 -0.05 0.06 0.10 -0.04 1.79 1.85 1b1aA1 LYS 109 HG2 -0.01 0.04 -0.28 -0.04 1.46 1.17 1b1aA1 LYS 109 HG3 -0.05 -0.02 -0.15 -0.04 1.46 1.20 1b1aA1 LYS 109 HD2 -0.06 -0.04 -0.04 -0.04 1.69 1.50 1b1aA1 LYS 109 HD3 -0.08 -0.10 -0.04 -0.04 1.68 1.42 1b1aA1 LYS 109 HE2 -0.07 0.11 0.04 -0.04 2.99 3.03 1b1aA1 LYS 109 HE3 -0.04 0.04 -0.08 -0.04 2.99 2.87 1b1aA1 ASP 110 H -0.03 0.31 -0.07 -0.55 8.40 8.05 1b1aA1 ASP 110 HA -0.00 0.17 0.47 -0.75 4.63 4.51 1b1aA1 ASP 110 HB2 -0.02 -0.00 0.08 -0.04 2.71 2.73 1b1aA1 ASP 110 HB3 -0.03 -0.05 0.05 -0.04 2.70 2.64 1b1aA1 MET 111 H -0.00 -0.03 -0.39 -0.55 8.47 7.50 1b1aA1 MET 111 HA -0.02 0.17 0.66 -0.75 4.52 4.57 1b1aA1 MET 111 HB2 0.10 -0.10 -0.01 -0.04 2.15 2.10 1b1aA1 MET 111 HB3 0.01 -0.05 0.07 -0.04 2.03 2.02 1b1aA1 MET 111 HG2 0.01 0.07 0.01 -0.04 2.63 2.68 1b1aA1 MET 111 HG3 0.05 -0.12 -0.03 -0.04 2.56 2.41 1b1aA1 MET 111 HE3 -0.01 0.01 -0.12 -0.04 2.10 1.94 1b1aA1 GLY 112 H -0.10 0.04 -0.92 -0.55 8.43 6.91 1b1aA1 GLY 112 HA2 -0.38 0.19 0.68 -0.51 4.01 3.99 1b1aA1 GLY 112 HA3 -0.76 -0.13 0.35 -0.51 4.01 2.96 1b1aA1 TYR 113 H -0.40 0.00 0.35 -0.55 8.29 7.69 1b1aA1 TYR 113 HA 0.13 0.24 0.79 -0.75 4.56 4.97 1b1aA1 TYR 113 HB2 0.19 -0.07 0.05 -0.04 3.06 3.18 1b1aA1 TYR 113 HB3 0.10 0.24 0.13 -0.04 2.98 3.40 1b1aA1 TYR 113 HD2 0.06 0.14 0.04 -0.04 7.15 7.35 1b1aA1 TYR 113 HE2 0.01 0.04 0.06 -0.04 6.85 6.92 1b1aA1 ASP 114 H 0.33 -0.09 0.34 -0.55 8.40 8.43 1b1aA1 ASP 114 HA 0.22 0.19 0.38 -0.75 4.63 4.66 1b1aA1 ASP 114 HB2 0.22 -0.03 0.18 -0.04 2.71 3.04 1b1aA1 ASP 114 HB3 0.17 0.03 0.02 -0.04 2.70 2.88 1b1aA1 ARG 115 H 0.02 0.30 0.65 -0.55 8.46 8.88 1b1aA1 ARG 115 HA -0.17 0.13 0.74 -0.75 4.34 4.29 1b1aA1 ARG 115 HB2 -1.05 -0.05 0.12 -0.04 1.90 0.88 1b1aA1 ARG 115 HB3 -0.31 -0.11 0.13 -0.04 1.80 1.47 1b1aA1 ARG 115 HG2 0.01 -0.01 -0.30 -0.04 1.67 1.33 1b1aA1 ARG 115 HG3 0.16 0.21 0.07 -0.04 1.67 2.07 1b1aA1 ARG 115 HD2 0.06 -0.09 -0.01 -0.04 3.22 3.14 1b1aA1 ARG 115 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.08 1b1aA1 VAL 116 H -0.64 0.26 0.14 -0.55 8.24 7.46 1b1aA1 VAL 116 HA -0.18 0.19 0.68 -0.75 4.13 4.07 1b1aA1 VAL 116 HB -0.12 0.09 -0.41 -0.04 2.12 1.64 1b1aA1 VAL 116 HG13 -0.16 0.01 -0.08 -0.04 0.97 0.69 1b1aA1 VAL 116 HG23 -0.06 -0.04 -0.27 -0.04 0.95 0.53 1b1aA1 TYR 117 H -0.01 0.46 0.07 -0.55 8.29 8.25 1b1aA1 TYR 117 HA -0.03 0.18 0.87 -0.75 4.56 4.82 1b1aA1 TYR 117 HB2 -0.02 -0.05 0.20 -0.04 3.06 3.15 1b1aA1 TYR 117 HB3 -0.02 -0.05 0.05 -0.04 2.98 2.91 1b1aA1 TYR 117 HD2 -0.08 0.06 -0.09 -0.04 7.15 7.00 1b1aA1 TYR 117 HE2 -0.51 0.05 -0.11 -0.04 6.85 6.25 1b1aA1 ALA 118 H -0.02 0.28 0.09 -0.55 8.40 8.20 1b1aA1 ALA 118 HA 0.01 0.19 0.86 -0.75 4.34 4.64 1b1aA1 ALA 118 HB3 -0.01 0.01 -0.12 -0.04 1.41 1.26 1b1aA1 PRO 119 HA 0.01 -0.04 0.37 -0.51 4.44 4.28 1b1aA1 PRO 119 HB2 0.01 0.04 0.15 -0.04 2.28 2.44 1b1aA1 PRO 119 HB3 0.01 0.03 0.10 -0.04 2.02 2.11 1b1aA1 PRO 119 HG2 0.00 0.11 0.09 -0.04 2.03 2.19 1b1aA1 PRO 119 HG3 0.00 -0.02 0.12 -0.04 2.03 2.10 1b1aA1 PRO 119 HD2 -0.00 0.28 0.22 -0.04 3.68 4.14 1b1aA1 PRO 119 HD3 0.00 0.06 0.30 -0.04 3.65 3.97 1b1aA1 GLY 120 H 0.01 0.14 0.25 -0.55 8.43 8.29 1b1aA1 GLY 120 HA2 0.00 -0.00 0.35 -0.51 4.01 3.84 1b1aA1 GLY 120 HA3 -0.01 0.12 0.66 -0.51 4.01 4.27 1b1aA1 THR 121 H 0.03 0.15 0.17 -0.55 8.28 8.07 1b1aA1 THR 121 HA 0.04 0.15 0.56 -0.75 4.39 4.39 1b1aA1 THR 121 HB 0.19 -0.02 0.10 -0.04 4.32 4.55 1b1aA1 THR 121 HG23 0.07 0.02 0.10 -0.04 1.22 1.36 1b1aA1 PRO 122 HA 0.02 0.14 0.29 -0.51 4.44 4.38 1b1aA1 PRO 122 HB2 0.02 -0.13 -0.06 -0.04 2.28 2.06 1b1aA1 PRO 122 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 1b1aA1 PRO 122 HG2 0.03 0.02 -0.08 -0.04 2.03 1.96 1b1aA1 PRO 122 HG3 0.05 0.10 0.05 -0.04 2.03 2.18 1b1aA1 PRO 122 HD2 0.12 0.04 0.21 -0.04 3.68 4.01 1b1aA1 PRO 122 HD3 0.05 0.21 0.18 -0.04 3.65 4.05 1b1aA1 PRO 123 HA 0.01 0.12 0.39 -0.51 4.44 4.46 1b1aA1 PRO 123 HB2 0.02 -0.02 0.02 -0.04 2.28 2.25 1b1aA1 PRO 123 HB3 0.01 0.07 0.11 -0.04 2.02 2.17 1b1aA1 PRO 123 HG2 0.02 0.01 0.02 -0.04 2.03 2.03 1b1aA1 PRO 123 HG3 0.01 0.09 0.05 -0.04 2.03 2.15 1b1aA1 PRO 123 HD2 0.01 0.10 0.18 -0.04 3.68 3.93 1b1aA1 PRO 123 HD3 0.01 0.19 0.16 -0.04 3.65 3.97 1b1aA1 GLU 124 H 0.01 0.13 -0.63 -0.55 8.60 7.56 1b1aA1 GLU 124 HA -0.01 0.20 0.74 -0.75 4.29 4.46 1b1aA1 GLU 124 HB2 0.02 0.05 0.10 -0.04 2.09 2.22 1b1aA1 GLU 124 HB3 0.03 -0.09 0.12 -0.04 1.99 2.01 1b1aA1 GLU 124 HG2 0.06 0.09 -0.04 -0.04 2.34 2.41 1b1aA1 GLU 124 HG3 0.04 0.01 -0.34 -0.04 2.34 2.01 1b1aA1 VAL 125 H -0.04 0.35 -0.35 -0.55 8.24 7.66 1b1aA1 VAL 125 HA 0.01 0.12 0.24 -0.75 4.13 3.73 1b1aA1 VAL 125 HB 0.06 -0.04 0.10 -0.04 2.12 2.20 1b1aA1 VAL 125 HG13 0.02 0.04 -0.10 -0.04 0.97 0.89 1b1aA1 VAL 125 HG23 -0.10 0.04 0.01 -0.04 0.95 0.86 1b1aA1 GLY 126 H -0.09 0.23 0.07 -0.55 8.43 8.10 1b1aA1 GLY 126 HA2 -0.87 0.09 0.32 -0.51 4.01 3.04 1b1aA1 GLY 126 HA3 -0.12 0.14 0.34 -0.51 4.01 3.86 1b1aA1 ILE 127 H -0.15 0.27 -1.27 -0.55 8.25 6.54 1b1aA1 ILE 127 HA -0.03 0.16 0.53 -0.75 4.18 4.09 1b1aA1 ILE 127 HB -0.04 -0.02 -0.16 -0.04 1.89 1.62 1b1aA1 ILE 127 HG12 -0.32 0.02 -0.03 -0.04 1.49 1.12 1b1aA1 ILE 127 HG13 -0.29 -0.11 -0.25 -0.04 1.21 0.53 1b1aA1 ILE 127 HG23 0.17 0.06 -0.26 -0.04 0.93 0.85 1b1aA1 ILE 127 HD13 -0.20 0.04 0.09 -0.04 0.88 0.77 1b1aA1 ALA 128 H -0.05 0.44 0.07 -0.55 8.40 8.32 1b1aA1 ALA 128 HA 0.01 0.10 0.42 -0.75 4.34 4.12 1b1aA1 ALA 128 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 1b1aA1 ASP 129 H -0.14 0.14 -0.26 -0.55 8.40 7.60 1b1aA1 ASP 129 HA 0.00 0.18 0.49 -0.75 4.63 4.54 1b1aA1 ASP 129 HB2 -0.48 0.08 0.29 -0.04 2.71 2.56 1b1aA1 ASP 129 HB3 -0.95 -0.01 -0.04 -0.04 2.70 1.65 1b1aA1 LEU 130 H -0.11 0.11 -0.53 -0.55 8.37 7.30 1b1aA1 LEU 130 HA -1.15 0.10 0.40 -0.75 4.35 2.95 1b1aA1 LEU 130 HB2 -0.38 -0.02 0.09 -0.04 1.64 1.29 1b1aA1 LEU 130 HB3 -0.22 0.03 0.15 -0.04 1.64 1.57 1b1aA1 LEU 130 HG -0.11 0.04 0.22 -0.04 1.64 1.75 1b1aA1 LEU 130 HD13 -0.21 -0.02 -0.24 -0.04 0.93 0.42 1b1aA1 LEU 130 HD23 -0.01 -0.03 0.03 -0.04 0.89 0.84 1b1aA1 LYS 131 H -0.14 0.06 -1.02 -0.55 8.42 6.77 1b1aA1 LYS 131 HA -0.15 0.09 0.37 -0.75 4.32 3.88 1b1aA1 LYS 131 HB2 -0.12 0.01 0.01 -0.04 1.87 1.73 1b1aA1 LYS 131 HB3 -0.04 0.08 0.01 -0.04 1.79 1.79 1b1aA1 LYS 131 HG2 -0.06 0.00 0.03 -0.04 1.46 1.39 1b1aA1 LYS 131 HG3 -0.00 -0.07 -0.03 -0.04 1.46 1.32 1b1aA1 LYS 131 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.59 1b1aA1 LYS 131 HD3 -0.01 0.07 -0.35 -0.04 1.68 1.35 1b1aA1 LYS 131 HE2 0.05 -0.05 -0.03 -0.04 2.99 2.92 1b1aA1 LYS 131 HE3 0.02 0.01 -0.04 -0.04 2.99 2.95 1b1aA1 LYS 132 H -0.05 0.12 -0.40 -0.55 8.42 7.55 1b1aA1 LYS 132 HA 0.01 0.07 0.42 -0.75 4.32 4.07 1b1aA1 LYS 132 HB2 0.09 0.03 0.33 -0.04 1.87 2.27 1b1aA1 LYS 132 HB3 0.11 0.04 -0.02 -0.04 1.79 1.88 1b1aA1 LYS 132 HG2 0.05 0.01 0.03 -0.04 1.46 1.51 1b1aA1 LYS 132 HG3 0.03 0.05 0.07 -0.04 1.46 1.57 1b1aA1 LYS 132 HD2 0.07 -0.02 -0.00 -0.04 1.69 1.69 1b1aA1 LYS 132 HD3 0.07 -0.09 0.01 -0.04 1.68 1.63 1b1aA1 LYS 132 HE2 0.12 0.06 -0.02 -0.04 2.99 3.10 1b1aA1 LYS 132 HE3 0.14 -0.03 -0.01 -0.04 2.99 3.04 1b1aA1 ASP 133 H -0.02 0.45 -0.06 -0.55 8.40 8.22 1b1aA1 ASP 133 HA 0.06 0.19 0.34 -0.75 4.63 4.47 1b1aA1 ASP 133 HB2 -0.21 -0.08 0.05 -0.04 2.71 2.44 1b1aA1 ASP 133 HB3 0.10 0.06 0.11 -0.04 2.70 2.93 1b1aA1 LEU 134 H -0.12 0.01 -1.00 -0.55 8.37 6.72 1b1aA1 LEU 134 HA -0.09 0.24 0.67 -0.75 4.35 4.41 1b1aA1 LEU 134 HB2 -0.17 0.14 0.08 -0.04 1.64 1.65 1b1aA1 LEU 134 HB3 -0.11 0.02 0.08 -0.04 1.64 1.58 1b1aA1 LEU 134 HG -0.07 0.00 -0.06 -0.04 1.64 1.47 1b1aA1 LEU 134 HD13 -0.09 0.02 0.09 -0.04 0.93 0.91 1b1aA1 LEU 134 HD23 -0.14 -0.05 -0.05 -0.04 0.89 0.61 1b1aA1 ASN 135 H -0.03 0.30 -0.36 -0.55 8.53 7.88 1b1aA1 ASN 135 HA -0.01 0.10 0.70 -0.75 4.76 4.79 1b1aA1 ASN 135 HB2 -0.01 -0.01 0.12 -0.04 2.88 2.93 1b1aA1 ASN 135 HB3 0.00 0.05 0.19 -0.04 2.79 2.99 1b1aA1 ASN 135 HD21 0.01 0.02 0.04 -0.04 7.03 7.07 1b1aA1 ASN 135 HD22 0.01 -0.06 0.06 -0.04 7.74 7.71 1b1aA1 ILE 136 H -0.00 0.03 -1.02 -0.55 8.25 6.71 1b1aA1 ILE 136 HA 0.02 0.09 0.55 -0.75 4.18 4.09 1b1aA1 ILE 136 HB 0.05 -0.06 0.05 -0.04 1.89 1.90 1b1aA1 ILE 136 HG12 0.03 0.00 -0.04 -0.04 1.49 1.44 1b1aA1 ILE 136 HG13 0.03 0.02 -0.57 -0.04 1.21 0.65 1b1aA1 ILE 136 HG23 0.05 -0.01 0.07 -0.04 0.93 0.99 1b1aA1 ILE 136 HD13 0.05 -0.06 -0.10 -0.04 0.88 0.72 1b1aA1 GLU 137 H 0.01 0.10 -0.36 -0.55 8.60 7.80 1b1aA1 GLU 137 HA 0.03 0.31 0.62 -0.75 4.29 4.50 1b1aA1 GLU 137 HB2 -0.02 0.07 0.17 -0.04 2.09 2.27 1b1aA1 GLU 137 HB3 -0.03 0.01 0.18 -0.04 1.99 2.10 1b1aA1 GLU 137 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.30 1b1aA1 GLU 137 HG3 -0.00 -0.04 0.06 -0.04 2.34 2.32