============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 4 1.000 24.052 24.985 134.336 -99.200 -91.000 TYR 9 0.840 25.244 22.607 144.334 -99.200 -91.000 TYR 29 0.840 29.313 25.221 147.525 -99.200 -91.000 TRP 49 1.040 23.003 25.259 122.427 -99.200 -91.000 TRP6 49 1.020 23.211 26.348 124.505 -99.200 -91.000 PHE 54 1.000 37.196 38.577 120.422 -99.200 -91.000 PHE 80 1.000 46.378 35.585 113.306 -99.200 -91.000 HIS 90 0.900 25.194 48.111 120.400 -99.200 -91.000 TYR 100 0.840 25.668 42.990 122.768 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l5bB1 LEU 1 HA -0.05 -0.12 0.20 -0.75 4.35 3.63 1l5bB1 LEU 1 HB2 -0.05 0.01 0.05 -0.04 1.64 1.60 1l5bB1 LEU 1 HB3 -0.08 -0.01 0.08 -0.04 1.64 1.59 1l5bB1 LEU 1 HG -0.09 -0.02 -0.09 -0.04 1.64 1.39 1l5bB1 LEU 1 HD13 -0.05 0.00 0.00 -0.04 0.93 0.84 1l5bB1 LEU 1 HD23 -0.11 0.00 -0.03 -0.04 0.89 0.71 1l5bB1 GLY 2 H -0.03 0.16 0.05 -0.55 8.43 8.06 1l5bB1 GLY 2 HA2 -0.02 -0.02 0.26 -0.51 4.01 3.72 1l5bB1 GLY 2 HA3 -0.04 0.06 0.73 -0.51 4.01 4.25 1l5bB1 LYS 3 H 0.05 0.17 0.14 -0.55 8.42 8.23 1l5bB1 LYS 3 HA 0.03 -0.04 0.33 -0.75 4.32 3.88 1l5bB1 LYS 3 HB2 0.00 0.02 -0.72 -0.04 1.87 1.13 1l5bB1 LYS 3 HB3 -0.01 0.03 0.09 -0.04 1.79 1.85 1l5bB1 LYS 3 HG2 -0.02 0.02 -0.03 -0.04 1.46 1.40 1l5bB1 LYS 3 HG3 -0.02 -0.05 0.02 -0.04 1.46 1.37 1l5bB1 LYS 3 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.62 1l5bB1 LYS 3 HD3 -0.00 0.06 -0.13 -0.04 1.68 1.57 1l5bB1 LYS 3 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1l5bB1 LYS 3 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1l5bB1 PHE 4 H 0.47 0.07 -0.10 -0.55 8.34 8.22 1l5bB1 PHE 4 HA -0.02 0.19 0.20 -0.75 4.62 4.23 1l5bB1 PHE 4 HB2 -0.02 0.02 -0.05 -0.04 3.15 3.05 1l5bB1 PHE 4 HB3 -0.01 0.02 -0.02 -0.04 3.06 3.01 1l5bB1 PHE 4 HD2 -0.00 -0.03 -0.11 -0.04 7.28 7.09 1l5bB1 PHE 4 HE2 0.03 0.01 -0.07 -0.04 7.38 7.31 1l5bB1 PHE 4 HZ 0.02 0.02 -0.06 -0.04 7.32 7.26 1l5bB1 SER 5 H -0.88 0.05 -0.27 -0.55 8.46 6.82 1l5bB1 SER 5 HA -0.73 0.05 0.58 -0.75 4.49 3.64 1l5bB1 SER 5 HB2 -0.41 0.05 0.15 -0.04 3.95 3.70 1l5bB1 SER 5 HB3 -1.05 -0.04 0.07 -0.04 3.93 2.87 1l5bB1 GLN 6 H -0.17 0.33 -0.49 -0.55 8.47 7.59 1l5bB1 GLN 6 HA -0.09 0.12 0.70 -0.75 4.36 4.34 1l5bB1 GLN 6 HB2 -0.05 0.10 0.04 -0.04 2.15 2.20 1l5bB1 GLN 6 HB3 -0.03 -0.01 0.17 -0.04 2.02 2.11 1l5bB1 GLN 6 HG2 -0.05 -0.01 -0.00 -0.04 2.40 2.29 1l5bB1 GLN 6 HG3 -0.09 -0.10 -0.07 -0.04 2.39 2.08 1l5bB1 GLN 6 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 1l5bB1 GLN 6 HE22 -0.03 -0.04 -0.01 -0.04 7.69 7.57 1l5bB1 THR 7 H -0.20 0.00 -0.07 -0.55 8.28 7.47 1l5bB1 THR 7 HA -0.04 0.15 0.58 -0.75 4.39 4.33 1l5bB1 THR 7 HB 0.00 -0.06 0.23 -0.04 4.32 4.46 1l5bB1 THR 7 HG23 0.01 0.02 -0.04 -0.04 1.22 1.17 1l5bB1 CYS 8 H -0.34 -0.05 0.14 -0.55 8.50 7.70 1l5bB1 CYS 8 HA -0.44 0.26 1.04 -0.75 4.58 4.68 1l5bB1 CYS 8 HB2 -0.03 -0.07 0.04 -0.04 2.97 2.87 1l5bB1 CYS 8 HB3 0.04 -0.02 0.04 -0.04 2.97 2.98 1l5bB1 TYR 9 H -0.15 0.66 0.39 -0.55 8.29 8.64 1l5bB1 TYR 9 HA -0.01 0.22 0.89 -0.75 4.56 4.90 1l5bB1 TYR 9 HB2 -0.05 -0.00 -0.23 -0.04 3.06 2.73 1l5bB1 TYR 9 HB3 -0.04 -0.05 0.07 -0.04 2.98 2.93 1l5bB1 TYR 9 HD2 -0.07 0.00 -0.07 -0.04 7.15 6.97 1l5bB1 TYR 9 HE2 0.07 0.01 -0.17 -0.04 6.85 6.72 1l5bB1 ASN 10 H 0.12 0.16 0.16 -0.55 8.53 8.42 1l5bB1 ASN 10 HA 0.06 0.06 0.37 -0.75 4.76 4.49 1l5bB1 ASN 10 HB2 0.09 0.25 0.10 -0.04 2.88 3.29 1l5bB1 ASN 10 HB3 0.05 -0.00 0.26 -0.04 2.79 3.06 1l5bB1 ASN 10 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.97 1l5bB1 ASN 10 HD22 0.02 0.00 0.00 -0.04 7.74 7.73 1l5bB1 SER 11 H 0.07 -0.02 -0.22 -0.55 8.46 7.74 1l5bB1 SER 11 HA 0.10 0.32 0.65 -0.75 4.49 4.81 1l5bB1 SER 11 HB2 0.10 -0.05 0.07 -0.04 3.95 4.03 1l5bB1 SER 11 HB3 0.17 -0.00 0.03 -0.04 3.93 4.09 1l5bB1 ALA 12 H 0.06 0.65 0.44 -0.55 8.40 9.01 1l5bB1 ALA 12 HA 0.04 0.11 0.64 -0.75 4.34 4.38 1l5bB1 ALA 12 HB3 0.03 0.02 -0.08 -0.04 1.41 1.34 1l5bB1 ILE 13 H 0.02 0.24 0.13 -0.55 8.25 8.09 1l5bB1 ILE 13 HA 0.01 0.21 0.61 -0.75 4.18 4.25 1l5bB1 ILE 13 HB 0.02 -0.02 0.13 -0.04 1.89 1.97 1l5bB1 ILE 13 HG12 0.03 -0.07 -0.30 -0.04 1.49 1.12 1l5bB1 ILE 13 HG13 0.02 0.01 -0.09 -0.04 1.21 1.11 1l5bB1 ILE 13 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.74 1l5bB1 ILE 13 HD13 -0.00 0.01 -0.17 -0.04 0.88 0.68 1l5bB1 GLN 14 H 0.00 0.73 0.14 -0.55 8.47 8.80 1l5bB1 GLN 14 HA 0.00 0.11 0.71 -0.75 4.36 4.43 1l5bB1 GLN 14 HB2 0.01 0.04 -0.11 -0.04 2.15 2.04 1l5bB1 GLN 14 HB3 0.01 -0.00 0.08 -0.04 2.02 2.06 1l5bB1 GLN 14 HG2 0.00 -0.03 -0.44 -0.04 2.40 1.89 1l5bB1 GLN 14 HG3 0.00 0.02 0.03 -0.04 2.39 2.40 1l5bB1 GLN 14 HE21 0.00 0.01 -0.05 -0.04 6.97 6.89 1l5bB1 GLN 14 HE22 0.00 -0.05 -0.07 -0.04 7.69 7.53 1l5bB1 GLY 15 H -0.00 0.17 0.01 -0.55 8.43 8.06 1l5bB1 GLY 15 HA2 -0.01 0.05 0.36 -0.51 4.01 3.90 1l5bB1 GLY 15 HA3 -0.01 0.03 0.68 -0.51 4.01 4.20 1l5bB1 SER 16 H -0.01 0.12 0.23 -0.55 8.46 8.26 1l5bB1 SER 16 HA -0.02 0.25 0.73 -0.75 4.49 4.70 1l5bB1 SER 16 HB2 -0.01 -0.19 0.14 -0.04 3.95 3.85 1l5bB1 SER 16 HB3 -0.02 0.09 0.05 -0.04 3.93 4.01 1l5bB1 VAL 17 H -0.00 0.30 0.07 -0.55 8.24 8.05 1l5bB1 VAL 17 HA 0.00 0.03 0.51 -0.75 4.13 3.92 1l5bB1 VAL 17 HB 0.00 0.11 0.14 -0.04 2.12 2.33 1l5bB1 VAL 17 HG13 0.01 -0.01 -0.44 -0.04 0.97 0.49 1l5bB1 VAL 17 HG23 0.01 -0.03 0.03 -0.04 0.95 0.91 1l5bB1 LEU 18 H -0.01 0.55 0.40 -0.55 8.37 8.77 1l5bB1 LEU 18 HA 0.00 0.22 0.67 -0.75 4.35 4.48 1l5bB1 LEU 18 HB2 -0.02 -0.02 0.03 -0.04 1.64 1.59 1l5bB1 LEU 18 HB3 -0.05 0.01 0.22 -0.04 1.64 1.79 1l5bB1 LEU 18 HG -0.06 0.09 -0.33 -0.04 1.64 1.30 1l5bB1 LEU 18 HD13 0.03 -0.01 -0.09 -0.04 0.93 0.82 1l5bB1 LEU 18 HD23 -0.32 -0.02 -0.09 -0.04 0.89 0.41 1l5bB1 THR 19 H 0.02 0.80 0.48 -0.55 8.28 9.03 1l5bB1 THR 19 HA 0.01 0.23 1.13 -0.75 4.39 5.00 1l5bB1 THR 19 HB 0.03 -0.03 0.14 -0.04 4.32 4.42 1l5bB1 THR 19 HG23 0.03 -0.00 -0.11 -0.04 1.22 1.09 1l5bB1 SER 20 H 0.03 0.91 0.41 -0.55 8.46 9.26 1l5bB1 SER 20 HA 0.08 0.17 0.31 -0.75 4.49 4.30 1l5bB1 SER 20 HB2 0.14 0.01 -0.16 -0.04 3.95 3.90 1l5bB1 SER 20 HB3 0.12 -0.03 -0.06 -0.04 3.93 3.92 1l5bB1 THR 21 H 0.08 0.45 0.20 -0.55 8.28 8.47 1l5bB1 THR 21 HA 0.09 0.16 1.11 -0.75 4.39 5.01 1l5bB1 THR 21 HB 0.11 0.09 0.21 -0.04 4.32 4.69 1l5bB1 THR 21 HG23 0.14 -0.02 -0.22 -0.04 1.22 1.08 1l5bB1 CYS 22 H 0.12 0.92 0.38 -0.55 8.50 9.38 1l5bB1 CYS 22 HA 0.05 0.27 1.38 -0.75 4.58 5.53 1l5bB1 CYS 22 HB2 0.08 -0.05 -0.16 -0.04 2.97 2.79 1l5bB1 CYS 22 HB3 0.06 0.10 -0.11 -0.04 2.97 2.99 1l5bB1 GLU 23 H 0.08 0.65 0.33 -0.55 8.60 9.11 1l5bB1 GLU 23 HA 0.13 0.07 0.36 -0.75 4.29 4.10 1l5bB1 GLU 23 HB2 0.07 -0.02 0.34 -0.04 2.09 2.44 1l5bB1 GLU 23 HB3 0.04 0.11 0.02 -0.04 1.99 2.12 1l5bB1 GLU 23 HG2 0.42 -0.01 0.02 -0.04 2.34 2.72 1l5bB1 GLU 23 HG3 0.33 -0.03 0.09 -0.04 2.34 2.69 1l5bB1 ARG 24 H -0.15 0.55 0.22 -0.55 8.46 8.52 1l5bB1 ARG 24 HA -0.02 0.04 0.40 -0.75 4.34 4.01 1l5bB1 ARG 24 HB2 -0.06 0.03 -0.21 -0.04 1.90 1.61 1l5bB1 ARG 24 HB3 -0.10 -0.15 -0.11 -0.04 1.80 1.39 1l5bB1 ARG 24 HG2 -0.04 -0.09 0.02 -0.04 1.67 1.52 1l5bB1 ARG 24 HG3 -0.02 -0.11 0.13 -0.04 1.67 1.62 1l5bB1 ARG 24 HD2 -0.00 0.05 -0.09 -0.04 3.22 3.13 1l5bB1 ARG 24 HD3 -0.01 0.00 -0.06 -0.04 3.22 3.11 1l5bB1 THR 25 H -0.02 0.02 0.10 -0.55 8.28 7.83 1l5bB1 THR 25 HA -0.02 0.24 0.31 -0.75 4.39 4.17 1l5bB1 THR 25 HB -0.01 -0.04 -0.03 -0.04 4.32 4.19 1l5bB1 THR 25 HG23 -0.01 0.02 0.05 -0.04 1.22 1.24 1l5bB1 ASN 26 H -0.04 -0.12 -0.12 -0.55 8.53 7.70 1l5bB1 ASN 26 HA -0.03 0.15 0.55 -0.75 4.76 4.68 1l5bB1 ASN 26 HB2 -0.04 -0.12 0.15 -0.04 2.88 2.83 1l5bB1 ASN 26 HB3 -0.03 0.04 0.12 -0.04 2.79 2.88 1l5bB1 ASN 26 HD21 -0.01 0.04 0.02 -0.04 7.03 7.03 1l5bB1 ASN 26 HD22 -0.02 -0.03 0.04 -0.04 7.74 7.69 1l5bB1 GLY 27 H -0.08 -0.14 0.08 -0.55 8.43 7.75 1l5bB1 GLY 27 HA2 -0.08 0.38 0.97 -0.51 4.01 4.76 1l5bB1 GLY 27 HA3 -0.07 -0.02 0.21 -0.51 4.01 3.62 1l5bB1 GLY 28 H -0.16 -0.22 0.13 -0.55 8.43 7.63 1l5bB1 GLY 28 HA2 -0.34 0.13 0.41 -0.51 4.01 3.70 1l5bB1 GLY 28 HA3 -0.16 -0.01 0.38 -0.51 4.01 3.70 1l5bB1 TYR 29 H -0.03 0.18 0.20 -0.55 8.29 8.08 1l5bB1 TYR 29 HA 0.07 0.33 1.00 -0.75 4.56 5.21 1l5bB1 TYR 29 HB2 0.05 -0.06 -0.02 -0.04 3.06 2.98 1l5bB1 TYR 29 HB3 0.09 0.00 -0.11 -0.04 2.98 2.92 1l5bB1 TYR 29 HD2 0.11 -0.03 -0.24 -0.04 7.15 6.95 1l5bB1 TYR 29 HE2 0.17 0.00 -0.08 -0.04 6.85 6.90 1l5bB1 ASN 30 H 0.18 0.67 0.33 -0.55 8.53 9.17 1l5bB1 ASN 30 HA 0.09 0.12 0.75 -0.75 4.76 4.97 1l5bB1 ASN 30 HB2 0.05 0.04 -0.06 -0.04 2.88 2.86 1l5bB1 ASN 30 HB3 0.05 -0.00 -0.02 -0.04 2.79 2.78 1l5bB1 ASN 30 HD21 0.03 0.03 -0.15 -0.04 7.03 6.90 1l5bB1 ASN 30 HD22 0.04 -0.04 -0.20 -0.04 7.74 7.49 1l5bB1 THR 31 H 0.06 0.20 0.19 -0.55 8.28 8.18 1l5bB1 THR 31 HA 0.07 0.23 1.44 -0.75 4.39 5.38 1l5bB1 THR 31 HB 0.04 -0.04 0.18 -0.04 4.32 4.47 1l5bB1 THR 31 HG23 0.04 0.01 -0.14 -0.04 1.22 1.09 1l5bB1 SER 32 H 0.04 0.71 0.36 -0.55 8.46 9.02 1l5bB1 SER 32 HA 0.02 0.21 1.05 -0.75 4.49 5.02 1l5bB1 SER 32 HB2 0.02 -0.01 -0.11 -0.04 3.95 3.81 1l5bB1 SER 32 HB3 0.00 -0.02 -0.46 -0.04 3.93 3.41 1l5bB1 SER 33 H 0.01 0.27 0.25 -0.55 8.46 8.44 1l5bB1 SER 33 HA -0.01 0.24 1.09 -0.75 4.49 5.06 1l5bB1 SER 33 HB2 0.00 0.05 0.02 -0.04 3.95 3.98 1l5bB1 SER 33 HB3 0.01 -0.02 -0.17 -0.04 3.93 3.71 1l5bB1 ILE 34 H -0.02 0.66 0.36 -0.55 8.25 8.70 1l5bB1 ILE 34 HA 0.00 0.09 0.71 -0.75 4.18 4.23 1l5bB1 ILE 34 HB -0.02 0.10 -0.13 -0.04 1.89 1.79 1l5bB1 ILE 34 HG12 0.02 0.00 -0.29 -0.04 1.49 1.18 1l5bB1 ILE 34 HG13 0.01 0.01 0.02 -0.04 1.21 1.21 1l5bB1 ILE 34 HG23 -0.06 -0.01 -0.04 -0.04 0.93 0.78 1l5bB1 ILE 34 HD13 -0.00 0.00 -0.07 -0.04 0.88 0.76 1l5bB1 ASP 35 H 0.02 0.22 0.11 -0.55 8.40 8.20 1l5bB1 ASP 35 HA 0.01 0.05 0.43 -0.75 4.63 4.37 1l5bB1 ASP 35 HB2 0.03 0.07 0.12 -0.04 2.71 2.90 1l5bB1 ASP 35 HB3 0.05 0.02 0.21 -0.04 2.70 2.94 1l5bB1 LEU 36 H 0.01 0.48 0.27 -0.55 8.37 8.58 1l5bB1 LEU 36 HA 0.04 0.09 0.49 -0.75 4.35 4.22 1l5bB1 LEU 36 HB2 -0.02 0.12 0.20 -0.04 1.64 1.90 1l5bB1 LEU 36 HB3 -0.03 -0.06 0.15 -0.04 1.64 1.66 1l5bB1 LEU 36 HG -0.01 0.25 0.34 -0.04 1.64 2.18 1l5bB1 LEU 36 HD13 -0.03 -0.02 0.02 -0.04 0.93 0.86 1l5bB1 LEU 36 HD23 0.02 -0.06 -0.14 -0.04 0.89 0.66 1l5bB1 ASN 37 H 0.01 0.08 -0.24 -0.55 8.53 7.84 1l5bB1 ASN 37 HA -0.02 0.09 0.32 -0.75 4.76 4.40 1l5bB1 ASN 37 HB2 -0.02 -0.07 0.10 -0.04 2.88 2.86 1l5bB1 ASN 37 HB3 -0.00 0.02 0.02 -0.04 2.79 2.79 1l5bB1 ASN 37 HD21 -0.12 0.00 -0.01 -0.04 7.03 6.86 1l5bB1 ASN 37 HD22 -0.11 0.03 -0.05 -0.04 7.74 7.57 1l5bB1 SER 38 H 0.06 0.17 -0.37 -0.55 8.46 7.78 1l5bB1 SER 38 HA 0.07 0.24 0.78 -0.75 4.49 4.82 1l5bB1 SER 38 HB2 0.16 0.01 0.13 -0.04 3.95 4.21 1l5bB1 SER 38 HB3 0.21 -0.04 -0.02 -0.04 3.93 4.04 1l5bB1 VAL 39 H 0.05 0.48 -0.23 -0.55 8.24 7.99 1l5bB1 VAL 39 HA 0.13 0.20 0.80 -0.75 4.13 4.51 1l5bB1 VAL 39 HB 0.11 0.04 0.12 -0.04 2.12 2.35 1l5bB1 VAL 39 HG13 0.42 -0.01 -0.02 -0.04 0.97 1.31 1l5bB1 VAL 39 HG23 0.10 -0.01 -0.09 -0.04 0.95 0.91 1l5bB1 ILE 40 H 0.01 0.41 0.20 -0.55 8.25 8.32 1l5bB1 ILE 40 HA -0.05 0.22 0.95 -0.75 4.18 4.54 1l5bB1 ILE 40 HB -0.36 -0.05 -0.10 -0.04 1.89 1.34 1l5bB1 ILE 40 HG12 -0.20 -0.01 0.04 -0.04 1.49 1.29 1l5bB1 ILE 40 HG13 -0.42 0.12 -0.21 -0.04 1.21 0.66 1l5bB1 ILE 40 HG23 -0.11 0.05 0.00 -0.04 0.93 0.83 1l5bB1 ILE 40 HD13 -0.37 -0.03 -0.11 -0.04 0.88 0.32 1l5bB1 GLU 41 H -0.09 0.74 0.37 -0.55 8.60 9.08 1l5bB1 GLU 41 HA -0.04 0.15 0.40 -0.75 4.29 4.04 1l5bB1 GLU 41 HB2 -0.02 -0.07 0.14 -0.04 2.09 2.11 1l5bB1 GLU 41 HB3 -0.00 0.10 -0.05 -0.04 1.99 2.00 1l5bB1 GLU 41 HG2 0.00 0.04 -0.19 -0.04 2.34 2.16 1l5bB1 GLU 41 HG3 -0.01 -0.06 -0.48 -0.04 2.34 1.75 1l5bB1 ASN 42 H -0.03 0.19 0.14 -0.55 8.53 8.28 1l5bB1 ASN 42 HA -0.05 0.36 0.90 -0.75 4.76 5.23 1l5bB1 ASN 42 HB2 -0.04 0.02 -0.12 -0.04 2.88 2.70 1l5bB1 ASN 42 HB3 -0.03 -0.00 0.12 -0.04 2.79 2.84 1l5bB1 ASN 42 HD21 -0.02 -0.06 -0.08 -0.04 7.03 6.83 1l5bB1 ASN 42 HD22 -0.02 0.05 -0.04 -0.04 7.74 7.68 1l5bB1 VAL 43 H -0.03 0.85 0.27 -0.55 8.24 8.79 1l5bB1 VAL 43 HA -0.01 0.08 0.75 -0.75 4.13 4.19 1l5bB1 VAL 43 HB -0.01 0.05 0.07 -0.04 2.12 2.18 1l5bB1 VAL 43 HG13 -0.00 0.00 -0.09 -0.04 0.97 0.84 1l5bB1 VAL 43 HG23 -0.00 0.01 -0.17 -0.04 0.95 0.74 1l5bB1 ASP 44 H -0.01 0.17 0.13 -0.55 8.40 8.15 1l5bB1 ASP 44 HA -0.01 0.03 0.28 -0.75 4.63 4.17 1l5bB1 ASP 44 HB2 -0.01 0.00 0.12 -0.04 2.71 2.79 1l5bB1 ASP 44 HB3 -0.01 0.04 -0.05 -0.04 2.70 2.64 1l5bB1 GLY 45 H -0.02 0.06 -0.25 -0.55 8.43 7.68 1l5bB1 GLY 45 HA2 -0.02 -0.04 0.30 -0.51 4.01 3.74 1l5bB1 GLY 45 HA3 -0.02 0.14 0.62 -0.51 4.01 4.24 1l5bB1 SER 46 H -0.02 0.72 -0.27 -0.55 8.46 8.34 1l5bB1 SER 46 HA -0.04 0.19 1.04 -0.75 4.49 4.92 1l5bB1 SER 46 HB2 -0.02 0.05 0.09 -0.04 3.95 4.03 1l5bB1 SER 46 HB3 -0.03 0.01 0.04 -0.04 3.93 3.91 1l5bB1 LEU 47 H -0.07 0.14 0.11 -0.55 8.37 8.00 1l5bB1 LEU 47 HA -0.10 0.22 0.64 -0.75 4.35 4.36 1l5bB1 LEU 47 HB2 -0.12 -0.03 0.14 -0.04 1.64 1.60 1l5bB1 LEU 47 HB3 -0.22 0.02 -0.03 -0.04 1.64 1.37 1l5bB1 LEU 47 HG -0.18 -0.00 -0.07 -0.04 1.64 1.35 1l5bB1 LEU 47 HD13 -0.09 -0.00 -0.21 -0.04 0.93 0.59 1l5bB1 LEU 47 HD23 -0.08 0.00 -0.05 -0.04 0.89 0.72 1l5bB1 LYS 48 H -0.12 0.90 0.44 -0.55 8.42 9.09 1l5bB1 LYS 48 HA -0.14 0.13 0.99 -0.75 4.32 4.55 1l5bB1 LYS 48 HB2 -0.02 -0.01 0.05 -0.04 1.87 1.84 1l5bB1 LYS 48 HB3 0.03 0.08 0.02 -0.04 1.79 1.88 1l5bB1 LYS 48 HG2 -0.04 -0.02 -0.48 -0.04 1.46 0.88 1l5bB1 LYS 48 HG3 -0.00 -0.04 -0.09 -0.04 1.46 1.29 1l5bB1 LYS 48 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.64 1l5bB1 LYS 48 HD3 0.01 0.05 0.01 -0.04 1.68 1.70 1l5bB1 LYS 48 HE2 -0.02 -0.03 -0.21 -0.04 2.99 2.69 1l5bB1 LYS 48 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.87 1l5bB1 TRP 49 H 0.11 0.08 0.15 -0.55 7.97 7.76 1l5bB1 TRP 49 HA 0.01 0.12 0.82 -0.75 4.62 4.82 1l5bB1 TRP 49 HB2 0.01 -0.05 0.10 -0.04 3.23 3.25 1l5bB1 TRP 49 HB3 0.01 0.11 -0.02 -0.04 3.23 3.29 1l5bB1 TRP 49 HD1 0.01 -0.01 0.07 -0.04 7.22 7.25 1l5bB1 TRP 49 HE1 0.02 -0.00 0.01 -0.04 10.20 10.18 1l5bB1 TRP 49 HE3 0.00 0.22 0.05 -0.04 7.59 7.83 1l5bB1 TRP 49 HZ2 0.03 -0.02 -0.01 -0.04 7.44 7.39 1l5bB1 TRP 49 HZ3 -0.01 -0.03 -0.05 -0.04 7.13 7.00 1l5bB1 TRP 49 HH2 0.01 -0.05 -0.03 -0.04 7.19 7.07 1l5bB1 GLN 50 H 0.23 0.77 0.25 -0.55 8.47 9.17 1l5bB1 GLN 50 HA 0.11 0.15 0.76 -0.75 4.36 4.62 1l5bB1 GLN 50 HB2 0.10 0.01 -0.07 -0.04 2.15 2.15 1l5bB1 GLN 50 HB3 0.07 0.01 -0.01 -0.04 2.02 2.05 1l5bB1 GLN 50 HG2 0.05 -0.08 -0.49 -0.04 2.40 1.83 1l5bB1 GLN 50 HG3 0.08 -0.07 -0.92 -0.04 2.39 1.44 1l5bB1 GLN 50 HE21 0.03 -0.07 -0.03 -0.04 6.97 6.86 1l5bB1 GLN 50 HE22 0.02 0.39 -0.25 -0.04 7.69 7.81 1l5bB1 PRO 51 HA 0.05 0.10 0.55 -0.51 4.44 4.63 1l5bB1 PRO 51 HB2 0.04 -0.03 -0.17 -0.04 2.28 2.07 1l5bB1 PRO 51 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 1l5bB1 PRO 51 HG2 0.04 -0.01 0.03 -0.04 2.03 2.05 1l5bB1 PRO 51 HG3 0.05 0.05 0.05 -0.04 2.03 2.14 1l5bB1 PRO 51 HD2 0.05 0.06 0.18 -0.04 3.68 3.94 1l5bB1 PRO 51 HD3 0.07 0.21 0.24 -0.04 3.65 4.13 1l5bB1 SER 52 H 0.04 0.30 0.17 -0.55 8.46 8.43 1l5bB1 SER 52 HA 0.04 0.09 0.34 -0.75 4.49 4.20 1l5bB1 SER 52 HB2 0.05 0.24 0.16 -0.04 3.95 4.36 1l5bB1 SER 52 HB3 0.06 0.02 -0.07 -0.04 3.93 3.90 1l5bB1 ASN 53 H 0.06 0.18 0.10 -0.55 8.53 8.32 1l5bB1 ASN 53 HA 0.04 0.22 0.85 -0.75 4.76 5.12 1l5bB1 ASN 53 HB2 0.03 0.03 0.09 -0.04 2.88 3.00 1l5bB1 ASN 53 HB3 0.03 0.04 -0.04 -0.04 2.79 2.78 1l5bB1 ASN 53 HD21 0.03 0.02 -0.07 -0.04 7.03 6.97 1l5bB1 ASN 53 HD22 0.02 0.04 -0.05 -0.04 7.74 7.70 1l5bB1 PHE 54 H 0.18 0.13 -0.10 -0.55 8.34 8.00 1l5bB1 PHE 54 HA 0.01 0.12 0.17 -0.75 4.62 4.17 1l5bB1 PHE 54 HB2 -0.00 0.04 0.02 -0.04 3.15 3.16 1l5bB1 PHE 54 HB3 -0.00 -0.05 0.08 -0.04 3.06 3.05 1l5bB1 PHE 54 HD2 -0.00 -0.01 -0.12 -0.04 7.28 7.11 1l5bB1 PHE 54 HE2 -0.00 0.02 -0.16 -0.04 7.38 7.20 1l5bB1 PHE 54 HZ -0.00 0.00 -0.15 -0.04 7.32 7.13 1l5bB1 ILE 55 H -0.05 0.12 -0.02 -0.55 8.25 7.76 1l5bB1 ILE 55 HA -0.58 0.16 0.60 -0.75 4.18 3.60 1l5bB1 ILE 55 HB -0.15 0.07 -0.05 -0.04 1.89 1.71 1l5bB1 ILE 55 HG12 -0.05 0.03 -0.00 -0.04 1.49 1.42 1l5bB1 ILE 55 HG13 -0.04 -0.19 0.07 -0.04 1.21 1.01 1l5bB1 ILE 55 HG23 -0.40 0.00 0.02 -0.04 0.93 0.51 1l5bB1 ILE 55 HD13 -0.03 0.03 -0.11 -0.04 0.88 0.73 1l5bB1 GLU 56 H -0.03 -0.03 -0.54 -0.55 8.60 7.45 1l5bB1 GLU 56 HA -0.03 0.11 0.62 -0.75 4.29 4.24 1l5bB1 GLU 56 HB2 0.01 0.01 0.04 -0.04 2.09 2.10 1l5bB1 GLU 56 HB3 -0.00 0.02 0.02 -0.04 1.99 1.98 1l5bB1 GLU 56 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 1l5bB1 GLU 56 HG3 -0.01 -0.11 -0.03 -0.04 2.34 2.15 1l5bB1 THR 57 H 0.02 0.47 -0.09 -0.55 8.28 8.12 1l5bB1 THR 57 HA 0.03 0.20 0.98 -0.75 4.39 4.85 1l5bB1 THR 57 HB -0.00 -0.20 0.27 -0.04 4.32 4.34 1l5bB1 THR 57 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.10 1l5bB1 CYS 58 H -0.02 0.27 -0.06 -0.55 8.50 8.14 1l5bB1 CYS 58 HA 0.21 0.18 0.98 -0.75 4.58 5.20 1l5bB1 CYS 58 HB2 -0.15 -0.02 -0.01 -0.04 2.97 2.74 1l5bB1 CYS 58 HB3 0.14 -0.03 -0.02 -0.04 2.97 3.02 1l5bB1 ARG 59 H 0.06 0.74 0.40 -0.55 8.46 9.10 1l5bB1 ARG 59 HA -0.09 0.14 0.80 -0.75 4.34 4.44 1l5bB1 ARG 59 HB2 -0.13 -0.06 0.09 -0.04 1.90 1.76 1l5bB1 ARG 59 HB3 -0.10 0.08 -0.28 -0.04 1.80 1.45 1l5bB1 ARG 59 HG2 -0.17 0.06 0.06 -0.04 1.67 1.58 1l5bB1 ARG 59 HG3 -0.19 0.00 -0.30 -0.04 1.67 1.15 1l5bB1 ARG 59 HD2 -0.43 -0.00 -0.07 -0.04 3.22 2.67 1l5bB1 ARG 59 HD3 -1.08 0.02 -0.13 -0.04 3.22 1.99 1l5bB1 ASN 60 H -0.07 0.13 0.17 -0.55 8.53 8.21 1l5bB1 ASN 60 HA -0.04 0.03 0.37 -0.75 4.76 4.37 1l5bB1 ASN 60 HB2 -0.04 0.15 0.13 -0.04 2.88 3.07 1l5bB1 ASN 60 HB3 -0.04 0.01 0.10 -0.04 2.79 2.82 1l5bB1 ASN 60 HD21 -0.15 0.01 -0.08 -0.04 7.03 6.76 1l5bB1 ASN 60 HD22 -0.09 0.03 -0.10 -0.04 7.74 7.54 1l5bB1 THR 61 H -0.02 0.02 0.08 -0.55 8.28 7.82 1l5bB1 THR 61 HA 0.06 0.32 0.58 -0.75 4.39 4.59 1l5bB1 THR 61 HB 0.10 0.01 -0.01 -0.04 4.32 4.38 1l5bB1 THR 61 HG23 0.12 -0.01 -0.12 -0.04 1.22 1.16 1l5bB1 GLN 62 H 0.04 0.51 0.37 -0.55 8.47 8.85 1l5bB1 GLN 62 HA 0.02 0.09 0.71 -0.75 4.36 4.42 1l5bB1 GLN 62 HB2 0.02 -0.04 0.00 -0.04 2.15 2.09 1l5bB1 GLN 62 HB3 0.01 0.09 -0.11 -0.04 2.02 1.98 1l5bB1 GLN 62 HG2 0.00 0.01 -0.05 -0.04 2.40 2.32 1l5bB1 GLN 62 HG3 0.01 0.08 -0.57 -0.04 2.39 1.87 1l5bB1 GLN 62 HE21 0.00 -0.05 -0.06 -0.04 6.97 6.82 1l5bB1 GLN 62 HE22 0.00 0.14 -0.11 -0.04 7.69 7.68 1l5bB1 LEU 63 H 0.01 0.15 0.14 -0.55 8.37 8.13 1l5bB1 LEU 63 HA 0.01 0.11 0.58 -0.75 4.35 4.30 1l5bB1 LEU 63 HB2 0.01 -0.03 0.02 -0.04 1.64 1.60 1l5bB1 LEU 63 HB3 0.01 -0.05 0.14 -0.04 1.64 1.70 1l5bB1 LEU 63 HG 0.01 0.04 -0.32 -0.04 1.64 1.32 1l5bB1 LEU 63 HD13 0.01 -0.00 -0.32 -0.04 0.93 0.57 1l5bB1 LEU 63 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.78 1l5bB1 ALA 64 H 0.01 0.88 0.37 -0.55 8.40 9.12 1l5bB1 ALA 64 HA 0.01 0.15 0.86 -0.75 4.34 4.60 1l5bB1 ALA 64 HB3 0.01 -0.02 0.01 -0.04 1.41 1.37 1l5bB1 GLY 65 H 0.00 0.14 0.10 -0.55 8.43 8.13 1l5bB1 GLY 65 HA2 0.00 0.08 0.33 -0.51 4.01 3.91 1l5bB1 GLY 65 HA3 0.00 -0.02 0.57 -0.51 4.01 4.05 1l5bB1 SER 66 H 0.00 0.10 0.16 -0.55 8.46 8.18 1l5bB1 SER 66 HA 0.00 0.15 0.37 -0.75 4.49 4.26 1l5bB1 SER 66 HB2 0.00 0.02 -0.36 -0.04 3.95 3.57 1l5bB1 SER 66 HB3 0.00 0.04 0.05 -0.04 3.93 3.98 1l5bB1 SER 67 H 0.00 -0.02 -0.01 -0.55 8.46 7.89 1l5bB1 SER 67 HA 0.00 0.19 0.29 -0.75 4.49 4.21 1l5bB1 SER 67 HB2 0.00 -0.02 0.15 -0.04 3.95 4.04 1l5bB1 SER 67 HB3 0.00 0.11 -0.34 -0.04 3.93 3.66 1l5bB1 GLU 68 H 0.00 0.15 0.19 -0.55 8.60 8.40 1l5bB1 GLU 68 HA -0.00 0.08 0.79 -0.75 4.29 4.41 1l5bB1 GLU 68 HB2 0.00 0.23 0.25 -0.04 2.09 2.53 1l5bB1 GLU 68 HB3 0.00 0.01 -0.02 -0.04 1.99 1.94 1l5bB1 GLU 68 HG2 0.00 0.04 -0.00 -0.04 2.34 2.33 1l5bB1 GLU 68 HG3 0.00 -0.12 0.00 -0.04 2.34 2.19 1l5bB1 LEU 69 H -0.01 0.37 0.43 -0.55 8.37 8.61 1l5bB1 LEU 69 HA 0.01 0.17 0.73 -0.75 4.35 4.51 1l5bB1 LEU 69 HB2 -0.03 -0.03 0.19 -0.04 1.64 1.73 1l5bB1 LEU 69 HB3 -0.02 -0.06 0.02 -0.04 1.64 1.54 1l5bB1 LEU 69 HG -0.01 -0.03 -0.03 -0.04 1.64 1.53 1l5bB1 LEU 69 HD13 -0.10 -0.01 -0.15 -0.04 0.93 0.63 1l5bB1 LEU 69 HD23 0.10 0.05 -0.08 -0.04 0.89 0.92 1l5bB1 ALA 70 H 0.03 0.50 0.47 -0.55 8.40 8.86 1l5bB1 ALA 70 HA 0.03 0.28 1.38 -0.75 4.34 5.27 1l5bB1 ALA 70 HB3 0.02 -0.03 0.07 -0.04 1.41 1.44 1l5bB1 ALA 71 H 0.06 0.54 0.39 -0.55 8.40 8.84 1l5bB1 ALA 71 HA 0.06 0.33 0.47 -0.75 4.34 4.44 1l5bB1 ALA 71 HB3 0.17 -0.01 -0.27 -0.04 1.41 1.26 1l5bB1 GLU 72 H 0.07 0.51 0.33 -0.55 8.60 8.96 1l5bB1 GLU 72 HA 0.11 0.36 1.23 -0.75 4.29 5.23 1l5bB1 GLU 72 HB2 0.00 -0.05 0.12 -0.04 2.09 2.12 1l5bB1 GLU 72 HB3 0.20 -0.06 0.06 -0.04 1.99 2.15 1l5bB1 GLU 72 HG2 0.06 -0.00 -0.06 -0.04 2.34 2.29 1l5bB1 GLU 72 HG3 0.04 0.01 -0.10 -0.04 2.34 2.25 1l5bB1 CYS 73 H 0.16 0.27 0.15 -0.55 8.50 8.54 1l5bB1 CYS 73 HA 0.20 0.34 0.96 -0.75 4.58 5.32 1l5bB1 CYS 73 HB2 0.08 -0.01 -0.07 -0.04 2.97 2.93 1l5bB1 CYS 73 HB3 0.07 0.07 -0.10 -0.04 2.97 2.98 1l5bB1 LYS 74 H -0.09 0.63 0.23 -0.55 8.42 8.64 1l5bB1 LYS 74 HA -0.41 0.01 0.13 -0.75 4.32 3.30 1l5bB1 LYS 74 HB2 -0.95 -0.00 -0.08 -0.04 1.87 0.80 1l5bB1 LYS 74 HB3 -0.24 0.05 0.13 -0.04 1.79 1.69 1l5bB1 LYS 74 HG2 -0.19 0.06 -0.20 -0.04 1.46 1.10 1l5bB1 LYS 74 HG3 -0.33 -0.21 -0.32 -0.04 1.46 0.55 1l5bB1 LYS 74 HD2 -0.18 -0.00 -0.03 -0.04 1.69 1.44 1l5bB1 LYS 74 HD3 -0.48 0.02 -0.08 -0.04 1.68 1.10 1l5bB1 LYS 74 HE2 -0.15 0.02 0.03 -0.04 2.99 2.85 1l5bB1 LYS 74 HE3 -0.10 -0.02 -0.02 -0.04 2.99 2.81 1l5bB1 THR 75 H -0.14 0.18 0.13 -0.55 8.28 7.90 1l5bB1 THR 75 HA -0.04 0.14 0.46 -0.75 4.39 4.20 1l5bB1 THR 75 HB -0.03 -0.02 0.16 -0.04 4.32 4.39 1l5bB1 THR 75 HG23 -0.03 0.18 0.11 -0.04 1.22 1.44 1l5bB1 ARG 76 H -0.03 0.16 0.15 -0.55 8.46 8.19 1l5bB1 ARG 76 HA -0.03 0.12 0.42 -0.75 4.34 4.09 1l5bB1 ARG 76 HB2 -0.02 -0.04 0.05 -0.04 1.90 1.86 1l5bB1 ARG 76 HB3 -0.02 0.04 0.02 -0.04 1.80 1.80 1l5bB1 ARG 76 HG2 -0.02 -0.02 0.12 -0.04 1.67 1.72 1l5bB1 ARG 76 HG3 -0.01 0.01 0.07 -0.04 1.67 1.69 1l5bB1 ARG 76 HD2 -0.01 0.03 0.05 -0.04 3.22 3.25 1l5bB1 ARG 76 HD3 -0.01 0.01 0.02 -0.04 3.22 3.20 1l5bB1 ALA 77 H -0.04 -0.01 -0.45 -0.55 8.40 7.36 1l5bB1 ALA 77 HA -0.03 0.17 0.59 -0.75 4.34 4.32 1l5bB1 ALA 77 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.40 1l5bB1 GLN 78 H -0.08 0.68 -0.44 -0.55 8.47 8.08 1l5bB1 GLN 78 HA -0.16 0.05 0.15 -0.75 4.36 3.65 1l5bB1 GLN 78 HB2 -0.05 0.17 0.02 -0.04 2.15 2.25 1l5bB1 GLN 78 HB3 -0.08 -0.05 0.14 -0.04 2.02 1.99 1l5bB1 GLN 78 HG2 -0.05 0.03 -0.36 -0.04 2.40 1.99 1l5bB1 GLN 78 HG3 -0.04 -0.03 -0.09 -0.04 2.39 2.19 1l5bB1 GLN 78 HE21 -0.07 -0.05 -0.06 -0.04 6.97 6.75 1l5bB1 GLN 78 HE22 -0.06 0.17 -0.08 -0.04 7.69 7.68 1l5bB1 GLN 79 H -0.11 -0.04 -0.11 -0.55 8.47 7.67 1l5bB1 GLN 79 HA -0.10 0.22 1.07 -0.75 4.36 4.79 1l5bB1 GLN 79 HB2 -0.03 -0.11 0.01 -0.04 2.15 1.98 1l5bB1 GLN 79 HB3 -0.00 0.11 -0.09 -0.04 2.02 1.99 1l5bB1 GLN 79 HG2 -0.01 0.10 -0.24 -0.04 2.40 2.20 1l5bB1 GLN 79 HG3 -0.03 0.09 -0.33 -0.04 2.39 2.08 1l5bB1 GLN 79 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1l5bB1 GLN 79 HE22 0.02 0.03 -0.03 -0.04 7.69 7.67 1l5bB1 PHE 80 H 0.01 0.17 0.12 -0.55 8.34 8.09 1l5bB1 PHE 80 HA 0.01 0.18 0.12 -0.75 4.62 4.18 1l5bB1 PHE 80 HB2 0.00 -0.03 0.10 -0.04 3.15 3.18 1l5bB1 PHE 80 HB3 0.00 0.04 -0.02 -0.04 3.06 3.04 1l5bB1 PHE 80 HD2 0.00 -0.02 -0.20 -0.04 7.28 7.02 1l5bB1 PHE 80 HE2 -0.01 0.03 -0.17 -0.04 7.38 7.19 1l5bB1 PHE 80 HZ -0.01 0.03 -0.12 -0.04 7.32 7.18 1l5bB1 VAL 81 H 0.13 0.28 0.33 -0.55 8.24 8.43 1l5bB1 VAL 81 HA 0.07 0.16 0.73 -0.75 4.13 4.34 1l5bB1 VAL 81 HB 0.04 -0.19 0.29 -0.04 2.12 2.21 1l5bB1 VAL 81 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 1l5bB1 VAL 81 HG23 0.03 0.07 0.04 -0.04 0.95 1.05 1l5bB1 SER 82 H 0.04 0.08 0.22 -0.55 8.46 8.25 1l5bB1 SER 82 HA 0.05 0.33 0.95 -0.75 4.49 5.07 1l5bB1 SER 82 HB2 0.03 -0.04 0.14 -0.04 3.95 4.04 1l5bB1 SER 82 HB3 0.03 -0.03 0.11 -0.04 3.93 4.00 1l5bB1 THR 83 H 0.04 0.23 0.20 -0.55 8.28 8.20 1l5bB1 THR 83 HA 0.02 -0.08 0.48 -0.75 4.39 4.06 1l5bB1 THR 83 HB 0.06 -0.07 -0.93 -0.04 4.32 3.33 1l5bB1 THR 83 HG23 0.06 -0.01 -0.19 -0.04 1.22 1.04 1l5bB1 LYS 84 H 0.01 0.21 0.23 -0.55 8.42 8.31 1l5bB1 LYS 84 HA 0.01 0.42 1.12 -0.75 4.32 5.12 1l5bB1 LYS 84 HB2 0.01 -0.04 -0.07 -0.04 1.87 1.73 1l5bB1 LYS 84 HB3 0.01 -0.02 0.06 -0.04 1.79 1.79 1l5bB1 LYS 84 HG2 0.01 0.06 -0.06 -0.04 1.46 1.44 1l5bB1 LYS 84 HG3 0.02 -0.12 -0.13 -0.04 1.46 1.18 1l5bB1 LYS 84 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 1l5bB1 LYS 84 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.61 1l5bB1 LYS 84 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 1l5bB1 LYS 84 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.86 1l5bB1 ILE 85 H -0.00 0.44 0.28 -0.55 8.25 8.41 1l5bB1 ILE 85 HA -0.01 0.06 0.65 -0.75 4.18 4.13 1l5bB1 ILE 85 HB -0.03 -0.00 -0.07 -0.04 1.89 1.75 1l5bB1 ILE 85 HG12 -0.05 0.11 -0.09 -0.04 1.49 1.42 1l5bB1 ILE 85 HG13 -0.05 -0.16 0.01 -0.04 1.21 0.97 1l5bB1 ILE 85 HG23 -0.04 0.00 -0.27 -0.04 0.93 0.58 1l5bB1 ILE 85 HD13 -0.15 0.01 -0.14 -0.04 0.88 0.56 1l5bB1 ASN 86 H 0.00 0.22 0.14 -0.55 8.53 8.34 1l5bB1 ASN 86 HA -0.00 0.09 0.54 -0.75 4.76 4.63 1l5bB1 ASN 86 HB2 0.00 0.05 0.10 -0.04 2.88 2.99 1l5bB1 ASN 86 HB3 0.00 0.03 0.20 -0.04 2.79 2.99 1l5bB1 ASN 86 HD21 -0.00 0.04 -0.04 -0.04 7.03 6.98 1l5bB1 ASN 86 HD22 -0.00 0.05 -0.02 -0.04 7.74 7.73 1l5bB1 LEU 87 H -0.01 0.57 0.47 -0.55 8.37 8.85 1l5bB1 LEU 87 HA -0.01 0.05 0.36 -0.75 4.35 3.99 1l5bB1 LEU 87 HB2 -0.00 0.21 0.16 -0.04 1.64 1.96 1l5bB1 LEU 87 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.60 1l5bB1 LEU 87 HG -0.02 0.02 0.22 -0.04 1.64 1.82 1l5bB1 LEU 87 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.83 1l5bB1 LEU 87 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.75 1l5bB1 ASP 88 H 0.00 0.04 -0.26 -0.55 8.40 7.64 1l5bB1 ASP 88 HA 0.01 0.28 0.89 -0.75 4.63 5.05 1l5bB1 ASP 88 HB2 -0.00 -0.09 0.05 -0.04 2.71 2.62 1l5bB1 ASP 88 HB3 -0.01 0.05 0.08 -0.04 2.70 2.78 1l5bB1 ASP 89 H 0.01 0.39 -0.27 -0.55 8.40 7.98 1l5bB1 ASP 89 HA -0.08 0.02 0.35 -0.75 4.63 4.17 1l5bB1 ASP 89 HB2 0.13 -0.00 -0.07 -0.04 2.71 2.73 1l5bB1 ASP 89 HB3 -0.05 -0.00 -0.00 -0.04 2.70 2.60 1l5bB1 HIS 90 H 0.10 0.09 -0.19 -0.55 8.41 7.87 1l5bB1 HIS 90 HA 0.07 0.22 0.43 -0.75 4.63 4.59 1l5bB1 HIS 90 HB2 0.21 -0.08 -0.08 -0.04 3.26 3.27 1l5bB1 HIS 90 HB3 0.42 -0.11 0.15 -0.04 3.20 3.62 1l5bB1 HIS 90 HD2 0.07 -0.12 -0.26 -0.04 6.97 6.63 1l5bB1 HIS 90 HE1 -0.00 -0.09 0.02 -0.04 7.75 7.63 1l5bB1 ILE 91 H 0.07 0.42 0.26 -0.55 8.25 8.46 1l5bB1 ILE 91 HA 0.11 0.17 1.01 -0.75 4.18 4.71 1l5bB1 ILE 91 HB 0.02 0.09 0.18 -0.04 1.89 2.14 1l5bB1 ILE 91 HG12 0.01 -0.03 0.07 -0.04 1.49 1.51 1l5bB1 ILE 91 HG13 -0.02 -0.06 0.03 -0.04 1.21 1.11 1l5bB1 ILE 91 HG23 0.02 -0.03 -0.14 -0.04 0.93 0.74 1l5bB1 ILE 91 HD13 -0.04 0.01 -0.05 -0.04 0.88 0.77 1l5bB1 ALA 92 H 0.06 0.95 0.47 -0.55 8.40 9.34 1l5bB1 ALA 92 HA 0.02 0.18 0.82 -0.75 4.34 4.62 1l5bB1 ALA 92 HB3 0.03 -0.02 -0.22 -0.04 1.41 1.17 1l5bB1 ASN 93 H 0.01 0.20 0.11 -0.55 8.53 8.30 1l5bB1 ASN 93 HA 0.02 0.21 0.62 -0.75 4.76 4.85 1l5bB1 ASN 93 HB2 0.01 0.05 -0.09 -0.04 2.88 2.82 1l5bB1 ASN 93 HB3 0.01 0.03 0.12 -0.04 2.79 2.91 1l5bB1 ASN 93 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.95 1l5bB1 ASN 93 HD22 0.01 0.06 0.02 -0.04 7.74 7.78 1l5bB1 ILE 94 H 0.02 1.12 0.23 -0.55 8.25 9.07 1l5bB1 ILE 94 HA 0.01 0.19 1.00 -0.75 4.18 4.62 1l5bB1 ILE 94 HB 0.01 0.05 0.17 -0.04 1.89 2.08 1l5bB1 ILE 94 HG12 0.02 0.06 -0.08 -0.04 1.49 1.45 1l5bB1 ILE 94 HG13 0.02 -0.01 -0.05 -0.04 1.21 1.12 1l5bB1 ILE 94 HG23 0.01 0.00 -0.09 -0.04 0.93 0.81 1l5bB1 ILE 94 HD13 0.02 -0.00 -0.26 -0.04 0.88 0.59 1l5bB1 ASP 95 H 0.01 0.19 -0.00 -0.55 8.40 8.05 1l5bB1 ASP 95 HA 0.01 0.03 0.28 -0.75 4.63 4.20 1l5bB1 ASP 95 HB2 0.01 -0.03 -0.08 -0.04 2.71 2.56 1l5bB1 ASP 95 HB3 0.01 0.11 0.09 -0.04 2.70 2.87 1l5bB1 GLY 96 H 0.01 0.03 -0.24 -0.55 8.43 7.69 1l5bB1 GLY 96 HA2 0.01 -0.03 0.25 -0.51 4.01 3.73 1l5bB1 GLY 96 HA3 0.01 0.13 0.54 -0.51 4.01 4.17 1l5bB1 THR 97 H 0.01 0.08 -0.42 -0.55 8.28 7.40 1l5bB1 THR 97 HA 0.01 0.12 0.81 -0.75 4.39 4.58 1l5bB1 THR 97 HB 0.01 0.13 -0.01 -0.04 4.32 4.41 1l5bB1 THR 97 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.11 1l5bB1 LEU 98 H 0.02 0.15 0.09 -0.55 8.37 8.08 1l5bB1 LEU 98 HA 0.02 0.20 0.64 -0.75 4.35 4.46 1l5bB1 LEU 98 HB2 0.02 -0.02 0.15 -0.04 1.64 1.74 1l5bB1 LEU 98 HB3 0.02 0.03 -0.03 -0.04 1.64 1.62 1l5bB1 LEU 98 HG 0.01 -0.05 -0.01 -0.04 1.64 1.56 1l5bB1 LEU 98 HD13 0.01 0.00 -0.02 -0.04 0.93 0.89 1l5bB1 LEU 98 HD23 0.01 0.00 -0.11 -0.04 0.89 0.76 1l5bB1 LYS 99 H 0.04 1.03 0.49 -0.55 8.42 9.43 1l5bB1 LYS 99 HA 0.07 0.09 0.83 -0.75 4.32 4.56 1l5bB1 LYS 99 HB2 0.04 -0.04 -0.05 -0.04 1.87 1.79 1l5bB1 LYS 99 HB3 0.05 0.03 -0.01 -0.04 1.79 1.82 1l5bB1 LYS 99 HG2 0.04 -0.03 0.04 -0.04 1.46 1.47 1l5bB1 LYS 99 HG3 0.03 0.08 -0.62 -0.04 1.46 0.91 1l5bB1 LYS 99 HD2 0.02 0.01 -0.08 -0.04 1.69 1.60 1l5bB1 LYS 99 HD3 0.02 -0.02 -0.07 -0.04 1.68 1.57 1l5bB1 LYS 99 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1l5bB1 LYS 99 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 1l5bB1 TYR 100 H 0.19 0.12 0.17 -0.55 8.29 8.22 1l5bB1 TYR 100 HA 0.05 0.35 0.84 -0.75 4.56 5.04 1l5bB1 TYR 100 HB2 0.01 -0.03 0.12 -0.04 3.06 3.12 1l5bB1 TYR 100 HB3 0.01 -0.08 0.21 -0.04 2.98 3.09 1l5bB1 TYR 100 HD2 0.03 0.11 -0.00 -0.04 7.15 7.24 1l5bB1 TYR 100 HE2 -0.17 0.01 -0.05 -0.04 6.85 6.61 1l5bB1 GLU 101 H 0.21 0.61 0.12 -0.55 8.60 8.99 1l5bB1 GLU 101 HA -0.13 0.20 0.72 -0.75 4.29 4.33 1l5bB1 GLU 101 HB2 -0.00 0.00 -0.02 -0.04 2.09 2.03 1l5bB1 GLU 101 HB3 0.02 -0.02 -0.40 -0.04 1.99 1.55 1l5bB1 GLU 101 HG2 0.07 0.08 -0.12 -0.04 2.34 2.34 1l5bB1 GLU 101 HG3 0.05 0.03 -0.00 -0.04 2.34 2.38