============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 5 0.840 86.501 48.971 -96.659 -99.200 -91.000 HIS 8 0.900 84.727 55.101-110.670 -99.200 -91.000 TYR 33 0.840 84.087 59.340-101.231 -99.200 -91.000 HIS 49 0.900 79.299 45.080-107.321 -99.200 -91.000 TYR 51 0.840 84.022 45.541-108.889 -99.200 -91.000 PHE 56 1.000 94.055 39.517 -99.339 -99.200 -91.000 TRP 106 1.040 71.364 54.235-103.556 -99.200 -91.000 TRP6 106 1.020 69.727 52.960-102.423 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xlpB1 SER 1 HA 0.01 -0.11 0.21 -0.75 4.49 3.84 1xlpB1 SER 1 HB2 -0.00 0.05 -0.15 -0.04 3.95 3.80 1xlpB1 SER 1 HB3 0.00 -0.05 -0.03 -0.04 3.93 3.81 1xlpB1 LYS 2 H -0.00 0.03 0.15 -0.55 8.42 8.05 1xlpB1 LYS 2 HA 0.00 0.37 0.69 -0.75 4.32 4.63 1xlpB1 LYS 2 HB2 0.00 -0.00 0.12 -0.04 1.87 1.95 1xlpB1 LYS 2 HB3 -0.01 -0.12 0.16 -0.04 1.79 1.78 1xlpB1 LYS 2 HG2 -0.00 0.08 -0.04 -0.04 1.46 1.45 1xlpB1 LYS 2 HG3 0.01 -0.01 -0.05 -0.04 1.46 1.37 1xlpB1 LYS 2 HD2 -0.03 0.01 -0.22 -0.04 1.69 1.41 1xlpB1 LYS 2 HD3 -0.00 -0.01 -0.12 -0.04 1.68 1.50 1xlpB1 LYS 2 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1xlpB1 LYS 2 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1xlpB1 VAL 3 H 0.00 0.60 0.41 -0.55 8.24 8.70 1xlpB1 VAL 3 HA -0.16 0.28 0.90 -0.75 4.13 4.39 1xlpB1 VAL 3 HB 0.08 -0.08 0.05 -0.04 2.12 2.13 1xlpB1 VAL 3 HG13 -0.39 -0.01 -0.17 -0.04 0.97 0.36 1xlpB1 VAL 3 HG23 -0.04 0.04 -0.23 -0.04 0.95 0.68 1xlpB1 VAL 4 H -0.21 0.75 0.31 -0.55 8.24 8.55 1xlpB1 VAL 4 HA 0.05 0.31 1.23 -0.75 4.13 4.96 1xlpB1 VAL 4 HB -0.09 -0.02 0.13 -0.04 2.12 2.11 1xlpB1 VAL 4 HG13 0.01 -0.02 -0.22 -0.04 0.97 0.70 1xlpB1 VAL 4 HG23 -0.02 -0.01 -0.16 -0.04 0.95 0.71 1xlpB1 TYR 5 H 0.24 0.79 0.40 -0.55 8.29 9.17 1xlpB1 TYR 5 HA -0.02 0.26 1.06 -0.75 4.56 5.11 1xlpB1 TYR 5 HB2 0.01 -0.03 0.17 -0.04 3.06 3.17 1xlpB1 TYR 5 HB3 0.00 -0.00 -0.01 -0.04 2.98 2.92 1xlpB1 TYR 5 HD2 -0.02 0.06 -0.13 -0.04 7.15 7.03 1xlpB1 TYR 5 HE2 -0.03 -0.00 -0.16 -0.04 6.85 6.62 1xlpB1 VAL 6 H 0.05 0.62 0.37 -0.55 8.24 8.73 1xlpB1 VAL 6 HA 0.04 0.32 1.02 -0.75 4.13 4.75 1xlpB1 VAL 6 HB 0.02 -0.08 0.09 -0.04 2.12 2.11 1xlpB1 VAL 6 HG13 0.00 0.04 -0.17 -0.04 0.97 0.81 1xlpB1 VAL 6 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.76 1xlpB1 SER 7 H 0.02 0.79 0.28 -0.55 8.46 9.00 1xlpB1 SER 7 HA 0.06 0.21 0.70 -0.75 4.49 4.71 1xlpB1 SER 7 HB2 -0.07 -0.23 0.11 -0.04 3.95 3.72 1xlpB1 SER 7 HB3 -0.05 -0.11 0.15 -0.04 3.93 3.88 1xlpB1 HIS 8 H 0.12 0.19 0.16 -0.55 8.41 8.33 1xlpB1 HIS 8 HA 0.02 0.11 0.43 -0.75 4.63 4.43 1xlpB1 HIS 8 HB2 0.01 0.05 0.19 -0.04 3.26 3.48 1xlpB1 HIS 8 HB3 -0.02 -0.12 0.21 -0.04 3.20 3.23 1xlpB1 HIS 8 HD2 -0.01 0.01 -0.14 -0.04 6.97 6.78 1xlpB1 HIS 8 HE1 0.02 0.01 0.01 -0.04 7.75 7.76 1xlpB1 ASP 9 H 0.07 0.06 -0.01 -0.55 8.40 7.96 1xlpB1 ASP 9 HA 0.03 0.09 0.27 -0.75 4.63 4.27 1xlpB1 ASP 9 HB2 -0.03 0.07 0.09 -0.04 2.71 2.79 1xlpB1 ASP 9 HB3 -0.03 0.00 0.11 -0.04 2.70 2.75 1xlpB1 GLY 10 H -0.03 0.21 -0.96 -0.55 8.43 7.10 1xlpB1 GLY 10 HA2 -0.03 0.09 0.25 -0.51 4.01 3.80 1xlpB1 GLY 10 HA3 -0.03 0.16 0.80 -0.51 4.01 4.43 1xlpB1 THR 11 H -0.05 -0.11 -0.11 -0.55 8.28 7.47 1xlpB1 THR 11 HA -0.02 0.16 0.57 -0.75 4.39 4.35 1xlpB1 THR 11 HB -0.08 -0.10 0.05 -0.04 4.32 4.16 1xlpB1 THR 11 HG23 -0.01 0.04 -0.05 -0.04 1.22 1.16 1xlpB1 ARG 12 H 0.01 0.19 0.22 -0.55 8.46 8.32 1xlpB1 ARG 12 HA 0.04 0.28 1.06 -0.75 4.34 4.95 1xlpB1 ARG 12 HB2 0.01 0.04 -0.02 -0.04 1.90 1.89 1xlpB1 ARG 12 HB3 0.02 -0.02 0.12 -0.04 1.80 1.87 1xlpB1 ARG 12 HG2 0.03 0.01 -0.23 -0.04 1.67 1.44 1xlpB1 ARG 12 HG3 0.02 -0.01 -0.10 -0.04 1.67 1.55 1xlpB1 ARG 12 HD2 0.01 0.01 -0.05 -0.04 3.22 3.15 1xlpB1 ARG 12 HD3 0.01 -0.01 -0.07 -0.04 3.22 3.11 1xlpB1 ARG 13 H 0.08 0.61 0.33 -0.55 8.46 8.93 1xlpB1 ARG 13 HA 0.04 0.14 0.93 -0.75 4.34 4.69 1xlpB1 ARG 13 HB2 0.07 0.02 0.11 -0.04 1.90 2.07 1xlpB1 ARG 13 HB3 0.04 0.03 -0.04 -0.04 1.80 1.79 1xlpB1 ARG 13 HG2 0.04 0.04 -0.14 -0.04 1.67 1.57 1xlpB1 ARG 13 HG3 0.04 -0.04 -0.04 -0.04 1.67 1.59 1xlpB1 ARG 13 HD2 0.02 0.03 0.05 -0.04 3.22 3.28 1xlpB1 ARG 13 HD3 0.02 -0.01 0.07 -0.04 3.22 3.26 1xlpB1 GLU 14 H 0.04 0.20 0.18 -0.55 8.60 8.48 1xlpB1 GLU 14 HA 0.08 0.30 1.14 -0.75 4.29 5.06 1xlpB1 GLU 14 HB2 0.03 -0.03 -0.05 -0.04 2.09 2.00 1xlpB1 GLU 14 HB3 0.03 -0.02 0.10 -0.04 1.99 2.05 1xlpB1 GLU 14 HG2 0.02 0.00 -0.32 -0.04 2.34 2.00 1xlpB1 GLU 14 HG3 0.02 0.02 -0.05 -0.04 2.34 2.29 1xlpB1 LEU 15 H 0.08 0.67 0.39 -0.55 8.37 8.98 1xlpB1 LEU 15 HA 0.03 0.18 0.91 -0.75 4.35 4.72 1xlpB1 LEU 15 HB2 0.14 -0.00 -0.02 -0.04 1.64 1.72 1xlpB1 LEU 15 HB3 0.05 0.01 -0.07 -0.04 1.64 1.59 1xlpB1 LEU 15 HG 0.06 -0.06 -0.36 -0.04 1.64 1.24 1xlpB1 LEU 15 HD13 -0.05 0.00 -0.21 -0.04 0.93 0.64 1xlpB1 LEU 15 HD23 -0.01 0.05 -0.06 -0.04 0.89 0.83 1xlpB1 ASP 16 H 0.02 0.20 0.06 -0.55 8.40 8.14 1xlpB1 ASP 16 HA 0.01 0.18 0.59 -0.75 4.63 4.66 1xlpB1 ASP 16 HB2 0.01 -0.05 -0.03 -0.04 2.71 2.61 1xlpB1 ASP 16 HB3 0.01 -0.03 0.16 -0.04 2.70 2.80 1xlpB1 VAL 17 H 0.02 0.86 0.13 -0.55 8.24 8.70 1xlpB1 VAL 17 HA 0.02 0.05 0.86 -0.75 4.13 4.30 1xlpB1 VAL 17 HB 0.01 0.05 -0.02 -0.04 2.12 2.12 1xlpB1 VAL 17 HG13 0.02 0.05 -0.16 -0.04 0.97 0.84 1xlpB1 VAL 17 HG23 0.07 -0.02 -0.22 -0.04 0.95 0.74 1xlpB1 ALA 18 H 0.01 0.06 0.12 -0.55 8.40 8.04 1xlpB1 ALA 18 HA 0.01 0.11 0.45 -0.75 4.34 4.15 1xlpB1 ALA 18 HB3 0.00 -0.01 0.08 -0.04 1.41 1.45 1xlpB1 ASP 19 H 0.00 0.05 0.12 -0.55 8.40 8.03 1xlpB1 ASP 19 HA 0.00 0.20 0.28 -0.75 4.63 4.36 1xlpB1 ASP 19 HB2 0.00 -0.03 0.07 -0.04 2.71 2.71 1xlpB1 ASP 19 HB3 0.00 0.02 0.11 -0.04 2.70 2.80 1xlpB1 GLY 20 H 0.00 0.47 0.19 -0.55 8.43 8.55 1xlpB1 GLY 20 HA2 0.00 -0.01 0.33 -0.51 4.01 3.82 1xlpB1 GLY 20 HA3 0.00 0.06 0.41 -0.51 4.01 3.98 1xlpB1 VAL 21 H 0.00 0.36 -0.53 -0.55 8.24 7.53 1xlpB1 VAL 21 HA 0.00 0.08 0.70 -0.75 4.13 4.15 1xlpB1 VAL 21 HB 0.01 0.11 -0.00 -0.04 2.12 2.20 1xlpB1 VAL 21 HG13 0.01 0.03 -0.11 -0.04 0.97 0.86 1xlpB1 VAL 21 HG23 0.01 0.03 -0.12 -0.04 0.95 0.82 1xlpB1 SER 22 H 0.01 0.10 0.18 -0.55 8.46 8.20 1xlpB1 SER 22 HA 0.01 0.38 0.67 -0.75 4.49 4.79 1xlpB1 SER 22 HB2 0.00 0.11 0.08 -0.04 3.95 4.11 1xlpB1 SER 22 HB3 0.00 0.13 0.11 -0.04 3.93 4.13 1xlpB1 LEU 23 H 0.01 0.59 0.29 -0.55 8.37 8.71 1xlpB1 LEU 23 HA 0.10 0.09 0.33 -0.75 4.35 4.12 1xlpB1 LEU 23 HB2 0.01 0.04 0.13 -0.04 1.64 1.78 1xlpB1 LEU 23 HB3 0.04 -0.03 -0.02 -0.04 1.64 1.59 1xlpB1 LEU 23 HG -0.04 0.13 0.00 -0.04 1.64 1.70 1xlpB1 LEU 23 HD13 -0.16 -0.01 -0.10 -0.04 0.93 0.62 1xlpB1 LEU 23 HD23 -0.06 0.01 -0.11 -0.04 0.89 0.69 1xlpB1 MET 24 H 0.03 0.19 -0.45 -0.55 8.47 7.69 1xlpB1 MET 24 HA 0.03 0.11 0.31 -0.75 4.52 4.22 1xlpB1 MET 24 HB2 -0.00 -0.12 -0.29 -0.04 2.15 1.70 1xlpB1 MET 24 HB3 -0.00 0.04 -0.03 -0.04 2.03 1.99 1xlpB1 MET 24 HG2 -0.03 0.03 -0.15 -0.04 2.63 2.45 1xlpB1 MET 24 HG3 -0.03 -0.18 -0.12 -0.04 2.56 2.18 1xlpB1 MET 24 HE3 -0.02 -0.02 -0.25 -0.04 2.10 1.77 1xlpB1 GLN 25 H 0.01 0.09 -0.18 -0.55 8.47 7.85 1xlpB1 GLN 25 HA -0.01 0.06 0.32 -0.75 4.36 3.97 1xlpB1 GLN 25 HB2 0.01 0.08 0.12 -0.04 2.15 2.31 1xlpB1 GLN 25 HB3 -0.00 0.06 -0.00 -0.04 2.02 2.03 1xlpB1 GLN 25 HG2 -0.01 0.06 0.03 -0.04 2.40 2.45 1xlpB1 GLN 25 HG3 -0.00 -0.12 0.07 -0.04 2.39 2.29 1xlpB1 GLN 25 HE21 -0.00 0.05 0.05 -0.04 6.97 7.03 1xlpB1 GLN 25 HE22 -0.00 0.02 0.03 -0.04 7.69 7.70 1xlpB1 ALA 26 H 0.03 0.45 -0.31 -0.55 8.40 8.02 1xlpB1 ALA 26 HA -0.01 0.05 0.27 -0.75 4.34 3.90 1xlpB1 ALA 26 HB3 0.09 0.02 -0.07 -0.04 1.41 1.41 1xlpB1 ALA 27 H -0.01 0.39 -0.36 -0.55 8.40 7.87 1xlpB1 ALA 27 HA -0.45 0.03 0.32 -0.75 4.34 3.49 1xlpB1 ALA 27 HB3 -0.18 0.01 0.02 -0.04 1.41 1.22 1xlpB1 VAL 28 H -0.06 0.66 -0.07 -0.55 8.24 8.21 1xlpB1 VAL 28 HA -0.07 0.10 0.39 -0.75 4.13 3.79 1xlpB1 VAL 28 HB -0.03 0.00 0.04 -0.04 2.12 2.09 1xlpB1 VAL 28 HG13 -0.03 -0.00 -0.11 -0.04 0.97 0.79 1xlpB1 VAL 28 HG23 -0.04 0.04 -0.16 -0.04 0.95 0.75 1xlpB1 SER 29 H -0.05 0.65 -0.19 -0.55 8.46 8.33 1xlpB1 SER 29 HA -0.03 0.00 0.40 -0.75 4.49 4.10 1xlpB1 SER 29 HB2 -0.03 0.16 0.09 -0.04 3.95 4.13 1xlpB1 SER 29 HB3 -0.02 -0.06 0.05 -0.04 3.93 3.85 1xlpB1 ASN 30 H -0.09 0.28 -0.77 -0.55 8.53 7.40 1xlpB1 ASN 30 HA -0.05 0.18 0.92 -0.75 4.76 5.06 1xlpB1 ASN 30 HB2 -0.13 0.13 0.06 -0.04 2.88 2.91 1xlpB1 ASN 30 HB3 -0.08 -0.08 0.14 -0.04 2.79 2.73 1xlpB1 ASN 30 HD21 -0.02 -0.10 -0.10 -0.04 7.03 6.76 1xlpB1 ASN 30 HD22 -0.06 0.66 0.02 -0.04 7.74 8.32 1xlpB1 GLY 31 H -0.07 0.38 -0.15 -0.55 8.43 8.04 1xlpB1 GLY 31 HA2 -0.10 0.03 0.29 -0.51 4.01 3.73 1xlpB1 GLY 31 HA3 -0.08 -0.03 0.34 -0.51 4.01 3.73 1xlpB1 ILE 32 H -0.14 0.56 -0.21 -0.55 8.25 7.91 1xlpB1 ILE 32 HA -0.07 0.03 0.50 -0.75 4.18 3.89 1xlpB1 ILE 32 HB -0.31 0.09 0.10 -0.04 1.89 1.73 1xlpB1 ILE 32 HG12 -0.18 -0.07 -0.00 -0.04 1.49 1.19 1xlpB1 ILE 32 HG13 -0.20 0.13 -0.09 -0.04 1.21 1.01 1xlpB1 ILE 32 HG23 -0.21 -0.05 -0.23 -0.04 0.93 0.39 1xlpB1 ILE 32 HD13 -1.02 -0.01 -0.11 -0.04 0.88 -0.30 1xlpB1 TYR 33 H 0.16 0.08 0.12 -0.55 8.29 8.11 1xlpB1 TYR 33 HA -0.02 0.07 0.38 -0.75 4.56 4.23 1xlpB1 TYR 33 HB2 -0.00 -0.00 0.14 -0.04 3.06 3.15 1xlpB1 TYR 33 HB3 0.01 -0.05 -0.06 -0.04 2.98 2.84 1xlpB1 TYR 33 HD2 0.00 0.01 0.03 -0.04 7.15 7.16 1xlpB1 TYR 33 HE2 0.01 0.02 0.02 -0.04 6.85 6.85 1xlpB1 ASP 34 H -0.03 0.15 0.08 -0.55 8.40 8.05 1xlpB1 ASP 34 HA 0.04 -0.02 0.33 -0.75 4.63 4.22 1xlpB1 ASP 34 HB2 0.08 0.24 -0.15 -0.04 2.71 2.84 1xlpB1 ASP 34 HB3 0.04 -0.00 -0.04 -0.04 2.70 2.66 1xlpB1 ILE 35 H -0.01 0.40 -0.62 -0.55 8.25 7.47 1xlpB1 ILE 35 HA -0.07 -0.02 0.41 -0.75 4.18 3.75 1xlpB1 ILE 35 HB -0.05 0.10 -0.11 -0.04 1.89 1.79 1xlpB1 ILE 35 HG12 -0.01 -0.03 -0.11 -0.04 1.49 1.30 1xlpB1 ILE 35 HG13 0.02 0.16 -0.07 -0.04 1.21 1.29 1xlpB1 ILE 35 HG23 -0.04 -0.04 -0.24 -0.04 0.93 0.56 1xlpB1 ILE 35 HD13 0.09 -0.03 -0.14 -0.04 0.88 0.76 1xlpB1 VAL 36 H -0.17 0.39 0.38 -0.55 8.24 8.29 1xlpB1 VAL 36 HA -0.06 0.28 0.80 -0.75 4.13 4.39 1xlpB1 VAL 36 HB -0.48 -0.24 0.22 -0.04 2.12 1.57 1xlpB1 VAL 36 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 1xlpB1 VAL 36 HG23 -0.31 0.05 0.04 -0.04 0.95 0.70 1xlpB1 GLY 37 H -0.18 0.24 -0.02 -0.55 8.43 7.92 1xlpB1 GLY 37 HA2 -0.09 -0.18 0.13 -0.51 4.01 3.36 1xlpB1 GLY 37 HA3 -0.06 0.20 0.29 -0.51 4.01 3.93 1xlpB1 ASP 38 H -0.23 -0.02 -0.11 -0.55 8.40 7.50 1xlpB1 ASP 38 HA 0.03 0.25 0.24 -0.75 4.63 4.40 1xlpB1 ASP 38 HB2 -0.29 0.03 0.05 -0.04 2.71 2.46 1xlpB1 ASP 38 HB3 -0.15 -0.17 0.08 -0.04 2.70 2.42 1xlpB1 CYS 39 H -0.06 -0.09 -0.14 -0.55 8.50 7.66 1xlpB1 CYS 39 HA 0.02 0.26 0.36 -0.75 4.58 4.46 1xlpB1 CYS 39 HB2 -0.00 0.19 -0.00 -0.04 2.97 3.12 1xlpB1 CYS 39 HB3 -0.02 0.03 -0.13 -0.04 2.97 2.81 1xlpB1 GLY 40 H -0.02 0.27 -0.71 -0.55 8.43 7.43 1xlpB1 GLY 40 HA2 -0.01 0.16 0.24 -0.51 4.01 3.90 1xlpB1 GLY 40 HA3 -0.00 0.20 0.56 -0.51 4.01 4.26 1xlpB1 GLY 41 H -0.02 -0.17 -0.33 -0.55 8.43 7.36 1xlpB1 GLY 41 HA2 -0.02 -0.16 0.21 -0.51 4.01 3.53 1xlpB1 GLY 41 HA3 -0.01 0.31 0.69 -0.51 4.01 4.49 1xlpB1 SER 42 H -0.01 0.02 -0.20 -0.55 8.46 7.72 1xlpB1 SER 42 HA -0.01 0.30 0.72 -0.75 4.49 4.75 1xlpB1 SER 42 HB2 -0.00 0.05 0.09 -0.04 3.95 4.04 1xlpB1 SER 42 HB3 -0.00 0.11 -0.08 -0.04 3.93 3.91 1xlpB1 ALA 43 H -0.02 -0.06 -0.38 -0.55 8.40 7.40 1xlpB1 ALA 43 HA -0.03 -0.05 0.23 -0.75 4.34 3.74 1xlpB1 ALA 43 HB3 -0.01 0.08 -0.09 -0.04 1.41 1.34 1xlpB1 SER 44 H -0.02 -0.15 -0.18 -0.55 8.46 7.56 1xlpB1 SER 44 HA -0.01 0.32 0.87 -0.75 4.49 4.91 1xlpB1 SER 44 HB2 0.00 0.04 0.13 -0.04 3.95 4.08 1xlpB1 SER 44 HB3 -0.00 0.13 -0.08 -0.04 3.93 3.94 1xlpB1 CYS 45 H -0.04 0.08 0.01 -0.55 8.50 8.01 1xlpB1 CYS 45 HA -0.03 0.33 0.55 -0.75 4.58 4.68 1xlpB1 CYS 45 HB2 -0.08 0.11 0.17 -0.04 2.97 3.13 1xlpB1 CYS 45 HB3 -0.03 0.13 -0.16 -0.04 2.97 2.87 1xlpB1 ALA 46 H -0.12 0.23 0.10 -0.55 8.40 8.07 1xlpB1 ALA 46 HA -0.10 0.13 0.78 -0.75 4.34 4.40 1xlpB1 ALA 46 HB3 -0.09 0.10 -0.02 -0.04 1.41 1.35 1xlpB1 THR 47 H -0.21 -0.00 -0.01 -0.55 8.28 7.51 1xlpB1 THR 47 HA -0.27 0.38 0.80 -0.75 4.39 4.54 1xlpB1 THR 47 HB -0.70 0.08 0.25 -0.04 4.32 3.91 1xlpB1 THR 47 HG23 -1.03 0.04 -0.10 -0.04 1.22 0.09 1xlpB1 CYS 48 H -0.10 0.17 -0.42 -0.55 8.50 7.60 1xlpB1 CYS 48 HA -0.07 0.26 0.78 -0.75 4.58 4.80 1xlpB1 CYS 48 HB2 -0.03 0.07 0.07 -0.04 2.97 3.04 1xlpB1 CYS 48 HB3 -0.07 -0.08 -0.11 -0.04 2.97 2.67 1xlpB1 HIS 49 H 0.00 0.15 -0.10 -0.55 8.41 7.92 1xlpB1 HIS 49 HA -0.12 0.12 0.59 -0.75 4.63 4.46 1xlpB1 HIS 49 HB2 -0.11 0.07 0.20 -0.04 3.26 3.38 1xlpB1 HIS 49 HB3 -0.14 0.03 0.20 -0.04 3.20 3.24 1xlpB1 HIS 49 HD2 -0.19 0.02 0.21 -0.04 6.97 6.97 1xlpB1 HIS 49 HE1 0.09 0.30 -0.25 -0.04 7.75 7.85 1xlpB1 VAL 50 H 0.04 0.57 0.52 -0.55 8.24 8.83 1xlpB1 VAL 50 HA -0.41 0.26 0.85 -0.75 4.13 4.07 1xlpB1 VAL 50 HB -0.10 0.02 -0.06 -0.04 2.12 1.94 1xlpB1 VAL 50 HG13 -0.02 0.02 -0.32 -0.04 0.97 0.61 1xlpB1 VAL 50 HG23 -0.04 -0.01 -0.20 -0.04 0.95 0.66 1xlpB1 TYR 51 H -0.13 0.66 0.31 -0.55 8.29 8.59 1xlpB1 TYR 51 HA 0.00 0.24 0.90 -0.75 4.56 4.96 1xlpB1 TYR 51 HB2 -0.04 -0.09 0.18 -0.04 3.06 3.07 1xlpB1 TYR 51 HB3 -0.01 0.00 -0.05 -0.04 2.98 2.87 1xlpB1 TYR 51 HD2 -0.02 -0.03 -0.13 -0.04 7.15 6.92 1xlpB1 TYR 51 HE2 0.00 0.04 -0.06 -0.04 6.85 6.79 1xlpB1 VAL 52 H 0.09 0.65 0.20 -0.55 8.24 8.63 1xlpB1 VAL 52 HA -0.00 0.05 0.60 -0.75 4.13 4.02 1xlpB1 VAL 52 HB 0.06 0.03 0.09 -0.04 2.12 2.26 1xlpB1 VAL 52 HG13 0.06 0.04 -0.22 -0.04 0.97 0.81 1xlpB1 VAL 52 HG23 0.00 0.01 -0.08 -0.04 0.95 0.84 1xlpB1 ASN 53 H 0.02 0.75 0.47 -0.55 8.53 9.22 1xlpB1 ASN 53 HA 0.07 -0.01 0.43 -0.75 4.76 4.50 1xlpB1 ASN 53 HB2 0.06 0.08 0.15 -0.04 2.88 3.13 1xlpB1 ASN 53 HB3 0.22 -0.04 0.28 -0.04 2.79 3.20 1xlpB1 ASN 53 HD21 0.06 0.02 0.02 -0.04 7.03 7.09 1xlpB1 ASN 53 HD22 0.06 0.05 0.03 -0.04 7.74 7.84 1xlpB1 GLU 54 H 0.06 0.15 0.23 -0.55 8.60 8.49 1xlpB1 GLU 54 HA 0.05 0.09 0.41 -0.75 4.29 4.07 1xlpB1 GLU 54 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 1xlpB1 GLU 54 HB3 0.01 0.04 0.11 -0.04 1.99 2.10 1xlpB1 GLU 54 HG2 0.00 0.03 0.06 -0.04 2.34 2.40 1xlpB1 GLU 54 HG3 0.02 0.04 0.11 -0.04 2.34 2.47 1xlpB1 ALA 55 H 0.07 0.06 -0.41 -0.55 8.40 7.57 1xlpB1 ALA 55 HA -0.11 0.13 0.55 -0.75 4.34 4.16 1xlpB1 ALA 55 HB3 -0.21 0.01 0.05 -0.04 1.41 1.22 1xlpB1 PHE 56 H 0.19 0.58 -0.16 -0.55 8.34 8.40 1xlpB1 PHE 56 HA -0.01 0.27 1.00 -0.75 4.62 5.13 1xlpB1 PHE 56 HB2 -0.02 0.06 0.02 -0.04 3.15 3.17 1xlpB1 PHE 56 HB3 -0.02 -0.01 0.04 -0.04 3.06 3.04 1xlpB1 PHE 56 HD2 -0.02 -0.01 -0.03 -0.04 7.28 7.18 1xlpB1 PHE 56 HE2 -0.01 0.10 -0.13 -0.04 7.38 7.29 1xlpB1 PHE 56 HZ -0.01 0.06 -0.22 -0.04 7.32 7.11 1xlpB1 THR 57 H 0.09 0.20 -0.09 -0.55 8.28 7.93 1xlpB1 THR 57 HA 0.07 0.05 0.29 -0.75 4.39 4.05 1xlpB1 THR 57 HB 0.04 0.03 0.01 -0.04 4.32 4.36 1xlpB1 THR 57 HG23 0.06 -0.01 -0.07 -0.04 1.22 1.17 1xlpB1 ASP 58 H 0.02 0.13 -0.37 -0.55 8.40 7.62 1xlpB1 ASP 58 HA 0.02 0.19 0.60 -0.75 4.63 4.68 1xlpB1 ASP 58 HB2 -0.00 0.00 0.11 -0.04 2.71 2.78 1xlpB1 ASP 58 HB3 -0.00 -0.03 0.02 -0.04 2.70 2.65 1xlpB1 LYS 59 H 0.06 0.55 -0.42 -0.55 8.42 8.05 1xlpB1 LYS 59 HA 0.03 0.11 0.69 -0.75 4.32 4.39 1xlpB1 LYS 59 HB2 0.13 0.11 0.04 -0.04 1.87 2.11 1xlpB1 LYS 59 HB3 0.07 -0.05 0.06 -0.04 1.79 1.83 1xlpB1 LYS 59 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.35 1xlpB1 LYS 59 HG3 -0.01 -0.09 -0.08 -0.04 1.46 1.25 1xlpB1 LYS 59 HD2 0.14 -0.03 0.06 -0.04 1.69 1.82 1xlpB1 LYS 59 HD3 0.07 0.12 0.05 -0.04 1.68 1.88 1xlpB1 LYS 59 HE2 -0.24 0.12 0.08 -0.04 2.99 2.91 1xlpB1 LYS 59 HE3 -0.16 0.00 0.03 -0.04 2.99 2.82 1xlpB1 VAL 60 H 0.04 0.27 -0.29 -0.55 8.24 7.71 1xlpB1 VAL 60 HA 0.03 0.18 0.88 -0.75 4.13 4.47 1xlpB1 VAL 60 HB 0.03 0.06 0.01 -0.04 2.12 2.18 1xlpB1 VAL 60 HG13 0.01 0.04 -0.11 -0.04 0.97 0.86 1xlpB1 VAL 60 HG23 0.04 0.02 -0.16 -0.04 0.95 0.81 1xlpB1 PRO 61 HA 0.01 -0.01 0.43 -0.51 4.44 4.36 1xlpB1 PRO 61 HB2 0.01 0.02 0.09 -0.04 2.28 2.35 1xlpB1 PRO 61 HB3 0.01 -0.00 0.09 -0.04 2.02 2.07 1xlpB1 PRO 61 HG2 0.01 0.00 0.09 -0.04 2.03 2.09 1xlpB1 PRO 61 HG3 0.01 0.04 0.04 -0.04 2.03 2.08 1xlpB1 PRO 61 HD2 0.01 0.04 0.21 -0.04 3.68 3.90 1xlpB1 PRO 61 HD3 0.02 0.24 0.21 -0.04 3.65 4.08 1xlpB1 ALA 62 H 0.01 0.03 0.17 -0.55 8.40 8.07 1xlpB1 ALA 62 HA 0.01 0.09 0.39 -0.75 4.34 4.08 1xlpB1 ALA 62 HB3 0.01 -0.00 0.11 -0.04 1.41 1.48 1xlpB1 ALA 63 H 0.01 0.10 0.15 -0.55 8.40 8.12 1xlpB1 ALA 63 HA 0.00 0.03 0.44 -0.75 4.34 4.05 1xlpB1 ALA 63 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 1xlpB1 ASN 64 H -0.00 0.02 0.20 -0.55 8.53 8.20 1xlpB1 ASN 64 HA -0.00 0.27 0.67 -0.75 4.76 4.95 1xlpB1 ASN 64 HB2 -0.00 -0.06 0.21 -0.04 2.88 2.99 1xlpB1 ASN 64 HB3 -0.00 0.17 0.13 -0.04 2.79 3.04 1xlpB1 ASN 64 HD21 -0.01 0.03 0.02 -0.04 7.03 7.03 1xlpB1 ASN 64 HD22 -0.00 0.13 0.05 -0.04 7.74 7.88 1xlpB1 GLU 65 H -0.00 0.20 0.17 -0.55 8.60 8.42 1xlpB1 GLU 65 HA -0.00 0.12 0.36 -0.75 4.29 4.02 1xlpB1 GLU 65 HB2 -0.00 0.06 0.15 -0.04 2.09 2.26 1xlpB1 GLU 65 HB3 -0.00 -0.03 0.14 -0.04 1.99 2.06 1xlpB1 GLU 65 HG2 -0.00 0.01 -0.24 -0.04 2.34 2.07 1xlpB1 GLU 65 HG3 -0.00 0.02 0.05 -0.04 2.34 2.36 1xlpB1 ARG 66 H -0.01 0.08 -0.13 -0.55 8.46 7.85 1xlpB1 ARG 66 HA -0.01 0.13 0.52 -0.75 4.34 4.23 1xlpB1 ARG 66 HB2 -0.01 -0.08 0.10 -0.04 1.90 1.87 1xlpB1 ARG 66 HB3 -0.01 0.24 0.09 -0.04 1.80 2.07 1xlpB1 ARG 66 HG2 -0.00 0.05 0.05 -0.04 1.67 1.73 1xlpB1 ARG 66 HG3 -0.00 -0.10 0.04 -0.04 1.67 1.56 1xlpB1 ARG 66 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.19 1xlpB1 ARG 66 HD3 -0.00 -0.04 0.03 -0.04 3.22 3.16 1xlpB1 GLU 67 H -0.01 0.07 -0.17 -0.55 8.60 7.94 1xlpB1 GLU 67 HA -0.02 0.04 0.44 -0.75 4.29 4.00 1xlpB1 GLU 67 HB2 -0.01 -0.03 0.14 -0.04 2.09 2.15 1xlpB1 GLU 67 HB3 -0.01 0.07 0.11 -0.04 1.99 2.12 1xlpB1 GLU 67 HG2 -0.03 0.06 -0.07 -0.04 2.34 2.26 1xlpB1 GLU 67 HG3 -0.03 -0.08 0.09 -0.04 2.34 2.29 1xlpB1 ILE 68 H -0.01 0.55 -0.16 -0.55 8.25 8.08 1xlpB1 ILE 68 HA -0.01 0.03 0.33 -0.75 4.18 3.77 1xlpB1 ILE 68 HB -0.01 0.09 0.06 -0.04 1.89 1.99 1xlpB1 ILE 68 HG12 -0.00 0.04 -0.14 -0.04 1.49 1.35 1xlpB1 ILE 68 HG13 -0.00 0.00 -0.11 -0.04 1.21 1.06 1xlpB1 ILE 68 HG23 -0.00 0.00 -0.17 -0.04 0.93 0.72 1xlpB1 ILE 68 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.82 1xlpB1 GLY 69 H -0.01 0.36 -0.31 -0.55 8.43 7.92 1xlpB1 GLY 69 HA2 -0.01 0.04 0.37 -0.51 4.01 3.90 1xlpB1 GLY 69 HA3 -0.01 0.06 0.29 -0.51 4.01 3.84 1xlpB1 MET 70 H -0.02 0.49 -0.08 -0.55 8.47 8.31 1xlpB1 MET 70 HA -0.03 0.05 0.35 -0.75 4.52 4.14 1xlpB1 MET 70 HB2 -0.04 0.02 0.13 -0.04 2.15 2.22 1xlpB1 MET 70 HB3 -0.05 -0.05 -0.11 -0.04 2.03 1.78 1xlpB1 MET 70 HG2 -0.02 0.14 -0.00 -0.04 2.63 2.71 1xlpB1 MET 70 HG3 -0.03 -0.15 -0.33 -0.04 2.56 2.01 1xlpB1 MET 70 HE3 -0.01 0.01 -0.14 -0.04 2.10 1.91 1xlpB1 LEU 71 H -0.05 0.64 -0.22 -0.55 8.37 8.20 1xlpB1 LEU 71 HA -0.15 -0.07 0.40 -0.75 4.35 3.77 1xlpB1 LEU 71 HB2 -0.04 0.19 0.10 -0.04 1.64 1.85 1xlpB1 LEU 71 HB3 -0.07 -0.02 0.02 -0.04 1.64 1.53 1xlpB1 LEU 71 HG -0.06 0.05 -0.01 -0.04 1.64 1.57 1xlpB1 LEU 71 HD13 -0.02 -0.02 -0.11 -0.04 0.93 0.75 1xlpB1 LEU 71 HD23 -0.16 -0.06 -0.16 -0.04 0.89 0.47 1xlpB1 GLU 72 H -0.03 0.38 -0.59 -0.55 8.60 7.81 1xlpB1 GLU 72 HA -0.02 0.04 0.46 -0.75 4.29 4.01 1xlpB1 GLU 72 HB2 -0.01 0.18 0.09 -0.04 2.09 2.31 1xlpB1 GLU 72 HB3 -0.01 -0.08 0.13 -0.04 1.99 1.99 1xlpB1 GLU 72 HG2 -0.01 -0.07 0.01 -0.04 2.34 2.23 1xlpB1 GLU 72 HG3 -0.02 0.35 0.14 -0.04 2.34 2.77 1xlpB1 SER 73 H -0.05 0.43 -0.50 -0.55 8.46 7.80 1xlpB1 SER 73 HA -0.01 0.24 0.95 -0.75 4.49 4.92 1xlpB1 SER 73 HB2 0.00 -0.05 0.11 -0.04 3.95 3.97 1xlpB1 SER 73 HB3 -0.01 -0.02 -0.08 -0.04 3.93 3.79 1xlpB1 VAL 74 H -0.09 0.27 -0.15 -0.55 8.24 7.73 1xlpB1 VAL 74 HA -0.07 -0.04 0.45 -0.75 4.13 3.72 1xlpB1 VAL 74 HB -0.10 -0.11 0.04 -0.04 2.12 1.91 1xlpB1 VAL 74 HG13 -0.60 -0.02 0.10 -0.04 0.97 0.42 1xlpB1 VAL 74 HG23 -0.10 0.11 -0.05 -0.04 0.95 0.88 1xlpB1 THR 75 H 0.04 0.07 0.20 -0.55 8.28 8.04 1xlpB1 THR 75 HA 0.05 0.16 0.51 -0.75 4.39 4.36 1xlpB1 THR 75 HB 0.07 -0.08 -0.13 -0.04 4.32 4.14 1xlpB1 THR 75 HG23 0.07 -0.03 -0.18 -0.04 1.22 1.04 1xlpB1 ALA 76 H 0.16 0.01 -0.01 -0.55 8.40 8.01 1xlpB1 ALA 76 HA 0.12 0.04 0.46 -0.75 4.34 4.20 1xlpB1 ALA 76 HB3 0.16 -0.01 0.10 -0.04 1.41 1.61 1xlpB1 GLU 77 H 0.17 0.01 0.09 -0.55 8.60 8.33 1xlpB1 GLU 77 HA 0.11 0.09 0.35 -0.75 4.29 4.08 1xlpB1 GLU 77 HB2 0.06 0.01 0.08 -0.04 2.09 2.20 1xlpB1 GLU 77 HB3 0.08 -0.08 0.06 -0.04 1.99 2.01 1xlpB1 GLU 77 HG2 0.05 0.08 -0.62 -0.04 2.34 1.81 1xlpB1 GLU 77 HG3 0.03 0.02 -0.02 -0.04 2.34 2.33 1xlpB1 LEU 78 H 0.10 0.14 0.15 -0.55 8.37 8.21 1xlpB1 LEU 78 HA 0.26 0.07 0.69 -0.75 4.35 4.62 1xlpB1 LEU 78 HB2 0.05 0.13 0.08 -0.04 1.64 1.86 1xlpB1 LEU 78 HB3 0.06 -0.05 0.14 -0.04 1.64 1.75 1xlpB1 LEU 78 HG 0.07 -0.00 -0.29 -0.04 1.64 1.38 1xlpB1 LEU 78 HD13 0.02 0.02 0.04 -0.04 0.93 0.98 1xlpB1 LEU 78 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 1xlpB1 LYS 79 H 0.29 0.15 0.18 -0.55 8.42 8.48 1xlpB1 LYS 79 HA 0.03 0.27 0.90 -0.75 4.32 4.77 1xlpB1 LYS 79 HB2 0.11 -0.06 -0.02 -0.04 1.87 1.86 1xlpB1 LYS 79 HB3 -0.04 -0.02 0.09 -0.04 1.79 1.78 1xlpB1 LYS 79 HG2 -0.15 0.07 -0.16 -0.04 1.46 1.19 1xlpB1 LYS 79 HG3 -0.28 0.08 -0.30 -0.04 1.46 0.91 1xlpB1 LYS 79 HD2 -0.68 -0.04 -0.08 -0.04 1.69 0.85 1xlpB1 LYS 79 HD3 -0.28 0.00 -0.04 -0.04 1.68 1.33 1xlpB1 LYS 79 HE2 -0.38 0.01 -0.08 -0.04 2.99 2.50 1xlpB1 LYS 79 HE3 -1.31 0.02 -0.10 -0.04 2.99 1.55 1xlpB1 PRO 80 HA 0.04 0.12 0.45 -0.51 4.44 4.54 1xlpB1 PRO 80 HB2 0.02 0.01 0.05 -0.04 2.28 2.31 1xlpB1 PRO 80 HB3 0.02 0.05 0.12 -0.04 2.02 2.17 1xlpB1 PRO 80 HG2 0.00 0.04 0.09 -0.04 2.03 2.12 1xlpB1 PRO 80 HG3 0.01 0.07 0.08 -0.04 2.03 2.15 1xlpB1 PRO 80 HD2 -0.00 0.07 0.20 -0.04 3.68 3.91 1xlpB1 PRO 80 HD3 0.00 0.18 0.22 -0.04 3.65 4.02 1xlpB1 ASN 81 H 0.07 0.02 -0.34 -0.55 8.53 7.74 1xlpB1 ASN 81 HA 0.07 0.27 0.83 -0.75 4.76 5.18 1xlpB1 ASN 81 HB2 0.08 0.13 0.21 -0.04 2.88 3.26 1xlpB1 ASN 81 HB3 0.05 -0.02 0.02 -0.04 2.79 2.80 1xlpB1 ASN 81 HD21 0.02 -0.05 -0.12 -0.04 7.03 6.84 1xlpB1 ASN 81 HD22 0.08 0.49 -0.18 -0.04 7.74 8.08 1xlpB1 SER 82 H 0.16 0.47 -0.32 -0.55 8.46 8.22 1xlpB1 SER 82 HA 0.27 0.19 0.74 -0.75 4.49 4.94 1xlpB1 SER 82 HB2 0.16 0.14 0.17 -0.04 3.95 4.38 1xlpB1 SER 82 HB3 0.26 -0.01 0.07 -0.04 3.93 4.20 1xlpB1 ARG 83 H 0.12 0.63 0.46 -0.55 8.46 9.11 1xlpB1 ARG 83 HA 0.02 0.12 0.62 -0.75 4.34 4.35 1xlpB1 ARG 83 HB2 0.02 -0.04 -0.12 -0.04 1.90 1.72 1xlpB1 ARG 83 HB3 0.01 -0.05 -0.14 -0.04 1.80 1.58 1xlpB1 ARG 83 HG2 0.05 0.08 -0.61 -0.04 1.67 1.15 1xlpB1 ARG 83 HG3 0.02 -0.00 -0.16 -0.04 1.67 1.49 1xlpB1 ARG 83 HD2 0.03 0.23 0.19 -0.04 3.22 3.63 1xlpB1 ARG 83 HD3 0.03 0.02 -0.04 -0.04 3.22 3.19 1xlpB1 LEU 84 H -0.01 0.23 0.07 -0.55 8.37 8.11 1xlpB1 LEU 84 HA -0.01 0.14 0.53 -0.75 4.35 4.25 1xlpB1 LEU 84 HB2 -0.03 0.01 0.19 -0.04 1.64 1.77 1xlpB1 LEU 84 HB3 -0.04 -0.14 0.01 -0.04 1.64 1.43 1xlpB1 LEU 84 HG -0.06 0.08 -0.05 -0.04 1.64 1.56 1xlpB1 LEU 84 HD13 -0.05 -0.00 0.01 -0.04 0.93 0.85 1xlpB1 LEU 84 HD23 -0.09 -0.01 -0.13 -0.04 0.89 0.61 1xlpB1 CYS 85 H -0.01 0.74 0.12 -0.55 8.50 8.81 1xlpB1 CYS 85 HA -0.01 0.10 0.23 -0.75 4.58 4.15 1xlpB1 CYS 85 HB2 0.00 -0.03 0.01 -0.04 2.97 2.92 1xlpB1 CYS 85 HB3 -0.01 0.12 -0.01 -0.04 2.97 3.03 1xlpB1 CYS 86 H -0.02 0.07 -0.55 -0.55 8.50 7.46 1xlpB1 CYS 86 HA -0.00 -0.06 0.52 -0.75 4.58 4.28 1xlpB1 CYS 86 HB2 -0.01 0.13 0.11 -0.04 2.97 3.15 1xlpB1 CYS 86 HB3 -0.02 -0.07 0.00 -0.04 2.97 2.84 1xlpB1 GLN 87 H -0.01 0.50 -0.19 -0.55 8.47 8.22 1xlpB1 GLN 87 HA -0.01 0.18 0.62 -0.75 4.36 4.40 1xlpB1 GLN 87 HB2 -0.01 0.13 0.07 -0.04 2.15 2.30 1xlpB1 GLN 87 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1xlpB1 GLN 87 HG2 -0.02 -0.15 -0.05 -0.04 2.40 2.15 1xlpB1 GLN 87 HG3 -0.01 -0.08 0.04 -0.04 2.39 2.30 1xlpB1 GLN 87 HE21 -0.01 0.15 -0.19 -0.04 6.97 6.87 1xlpB1 GLN 87 HE22 -0.01 -0.21 -0.36 -0.04 7.69 7.07 1xlpB1 ILE 88 H -0.01 0.15 -0.41 -0.55 8.25 7.43 1xlpB1 ILE 88 HA -0.00 0.23 0.78 -0.75 4.18 4.43 1xlpB1 ILE 88 HB -0.02 -0.08 0.15 -0.04 1.89 1.90 1xlpB1 ILE 88 HG12 -0.01 0.15 -0.17 -0.04 1.49 1.43 1xlpB1 ILE 88 HG13 -0.01 -0.14 -0.20 -0.04 1.21 0.82 1xlpB1 ILE 88 HG23 -0.03 0.03 -0.21 -0.04 0.93 0.68 1xlpB1 ILE 88 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.67 1xlpB1 ILE 89 H -0.00 0.25 0.06 -0.55 8.25 8.01 1xlpB1 ILE 89 HA 0.00 0.10 0.50 -0.75 4.18 4.03 1xlpB1 ILE 89 HB 0.00 -0.01 0.06 -0.04 1.89 1.90 1xlpB1 ILE 89 HG12 -0.00 0.04 -0.15 -0.04 1.49 1.34 1xlpB1 ILE 89 HG13 0.00 0.00 -0.06 -0.04 1.21 1.12 1xlpB1 ILE 89 HG23 0.00 0.04 -0.24 -0.04 0.93 0.68 1xlpB1 ILE 89 HD13 0.00 0.03 -0.25 -0.04 0.88 0.62 1xlpB1 MET 90 H 0.00 0.71 0.15 -0.55 8.47 8.78 1xlpB1 MET 90 HA -0.01 0.02 0.34 -0.75 4.52 4.11 1xlpB1 MET 90 HB2 -0.00 0.04 0.02 -0.04 2.15 2.17 1xlpB1 MET 90 HB3 0.00 0.06 -0.05 -0.04 2.03 2.00 1xlpB1 MET 90 HG2 -0.00 0.09 -0.21 -0.04 2.63 2.47 1xlpB1 MET 90 HG3 -0.01 -0.03 -0.29 -0.04 2.56 2.19 1xlpB1 MET 90 HE3 -0.05 0.07 -0.36 -0.04 2.10 1.72 1xlpB1 THR 91 H -0.00 0.28 0.19 -0.55 8.28 8.21 1xlpB1 THR 91 HA 0.01 0.12 0.69 -0.75 4.39 4.46 1xlpB1 THR 91 HB 0.01 -0.00 0.15 -0.04 4.32 4.43 1xlpB1 THR 91 HG23 0.01 0.07 -0.21 -0.04 1.22 1.05 1xlpB1 PRO 92 HA 0.01 0.12 0.44 -0.51 4.44 4.50 1xlpB1 PRO 92 HB2 0.01 0.02 0.08 -0.04 2.28 2.35 1xlpB1 PRO 92 HB3 0.01 0.06 0.12 -0.04 2.02 2.17 1xlpB1 PRO 92 HG2 0.01 0.05 0.11 -0.04 2.03 2.16 1xlpB1 PRO 92 HG3 0.01 0.08 0.10 -0.04 2.03 2.18 1xlpB1 PRO 92 HD2 0.01 0.10 0.23 -0.04 3.68 3.98 1xlpB1 PRO 92 HD3 0.01 0.12 0.23 -0.04 3.65 3.97 1xlpB1 GLU 93 H 0.02 0.09 -0.26 -0.55 8.60 7.91 1xlpB1 GLU 93 HA 0.03 0.08 0.39 -0.75 4.29 4.04 1xlpB1 GLU 93 HB2 0.03 0.02 0.02 -0.04 2.09 2.11 1xlpB1 GLU 93 HB3 0.03 0.07 0.07 -0.04 1.99 2.12 1xlpB1 GLU 93 HG2 0.02 0.04 0.04 -0.04 2.34 2.40 1xlpB1 GLU 93 HG3 0.02 0.01 0.05 -0.04 2.34 2.37 1xlpB1 LEU 94 H 0.03 0.41 -0.41 -0.55 8.37 7.85 1xlpB1 LEU 94 HA 0.13 0.18 0.68 -0.75 4.35 4.59 1xlpB1 LEU 94 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.65 1xlpB1 LEU 94 HB3 -0.04 -0.07 0.11 -0.04 1.64 1.60 1xlpB1 LEU 94 HG 0.03 -0.08 -0.06 -0.04 1.64 1.49 1xlpB1 LEU 94 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.79 1xlpB1 LEU 94 HD23 0.08 0.08 -0.21 -0.04 0.89 0.80 1xlpB1 ASP 95 H 0.05 0.47 -0.34 -0.55 8.40 8.03 1xlpB1 ASP 95 HA -0.01 -0.01 0.41 -0.75 4.63 4.27 1xlpB1 ASP 95 HB2 0.02 0.07 0.23 -0.04 2.71 2.99 1xlpB1 ASP 95 HB3 0.05 0.03 0.15 -0.04 2.70 2.89 1xlpB1 GLY 96 H -0.05 0.53 0.37 -0.55 8.43 8.73 1xlpB1 GLY 96 HA2 -0.03 -0.10 0.27 -0.51 4.01 3.64 1xlpB1 GLY 96 HA3 0.07 0.07 0.58 -0.51 4.01 4.23 1xlpB1 ILE 97 H -0.33 0.57 -0.02 -0.55 8.25 7.92 1xlpB1 ILE 97 HA -2.42 -0.04 0.34 -0.75 4.18 1.31 1xlpB1 ILE 97 HB -0.50 0.14 0.13 -0.04 1.89 1.62 1xlpB1 ILE 97 HG12 -0.40 -0.04 -0.29 -0.04 1.49 0.73 1xlpB1 ILE 97 HG13 -0.68 -0.06 0.04 -0.04 1.21 0.47 1xlpB1 ILE 97 HG23 -0.26 -0.00 0.04 -0.04 0.93 0.67 1xlpB1 ILE 97 HD13 -0.13 -0.01 -0.10 -0.04 0.88 0.59 1xlpB1 VAL 98 H -0.62 0.11 0.27 -0.55 8.24 7.45 1xlpB1 VAL 98 HA -0.22 0.28 1.09 -0.75 4.13 4.53 1xlpB1 VAL 98 HB -0.02 -0.13 0.15 -0.04 2.12 2.08 1xlpB1 VAL 98 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.78 1xlpB1 VAL 98 HG23 -0.05 0.05 -0.05 -0.04 0.95 0.86 1xlpB1 VAL 99 H -0.20 0.73 0.39 -0.55 8.24 8.61 1xlpB1 VAL 99 HA -0.05 0.22 1.04 -0.75 4.13 4.59 1xlpB1 VAL 99 HB -0.10 -0.04 -0.13 -0.04 2.12 1.80 1xlpB1 VAL 99 HG13 -0.20 -0.02 -0.29 -0.04 0.97 0.43 1xlpB1 VAL 99 HG23 -0.34 0.03 -0.08 -0.04 0.95 0.51 1xlpB1 ASP 100 H 0.05 0.60 0.34 -0.55 8.40 8.84 1xlpB1 ASP 100 HA 0.04 0.25 0.99 -0.75 4.63 5.15 1xlpB1 ASP 100 HB2 0.21 -0.05 0.15 -0.04 2.71 2.99 1xlpB1 ASP 100 HB3 0.13 0.06 -0.03 -0.04 2.70 2.81 1xlpB1 VAL 101 H 0.05 0.74 0.32 -0.55 8.24 8.81 1xlpB1 VAL 101 HA -0.11 0.22 1.04 -0.75 4.13 4.53 1xlpB1 VAL 101 HB 0.08 -0.10 0.08 -0.04 2.12 2.14 1xlpB1 VAL 101 HG13 0.02 0.12 -0.14 -0.04 0.97 0.93 1xlpB1 VAL 101 HG23 0.12 0.00 -0.14 -0.04 0.95 0.89 1xlpB1 PRO 102 HA 0.13 0.01 0.47 -0.51 4.44 4.53 1xlpB1 PRO 102 HB2 -0.10 0.15 0.09 -0.04 2.28 2.39 1xlpB1 PRO 102 HB3 -0.01 -0.04 0.14 -0.04 2.02 2.06 1xlpB1 PRO 102 HG2 -1.02 0.01 -0.06 -0.04 2.03 0.92 1xlpB1 PRO 102 HG3 -0.69 0.03 -0.04 -0.04 2.03 1.29 1xlpB1 PRO 102 HD2 -0.29 0.47 0.27 -0.04 3.68 4.08 1xlpB1 PRO 102 HD3 -0.51 0.20 0.30 -0.04 3.65 3.60 1xlpB1 ASP 103 H 0.14 0.14 0.19 -0.55 8.40 8.33 1xlpB1 ASP 103 HA 0.04 0.14 0.51 -0.75 4.63 4.56 1xlpB1 ASP 103 HB2 -0.15 0.01 0.19 -0.04 2.71 2.72 1xlpB1 ASP 103 HB3 -0.21 -0.07 0.17 -0.04 2.70 2.55 1xlpB1 ARG 104 H 0.02 0.08 -0.53 -0.55 8.46 7.48 1xlpB1 ARG 104 HA 0.04 0.14 0.86 -0.75 4.34 4.63 1xlpB1 ARG 104 HB2 0.05 -0.04 -0.02 -0.04 1.90 1.85 1xlpB1 ARG 104 HB3 0.06 0.00 -0.14 -0.04 1.80 1.68 1xlpB1 ARG 104 HG2 0.03 0.07 -0.06 -0.04 1.67 1.67 1xlpB1 ARG 104 HG3 -0.01 -0.07 -0.27 -0.04 1.67 1.29 1xlpB1 ARG 104 HD2 0.05 0.02 -0.10 -0.04 3.22 3.15 1xlpB1 ARG 104 HD3 0.03 0.03 -0.06 -0.04 3.22 3.17 1xlpB1 GLN 105 H 0.03 0.03 0.12 -0.55 8.47 8.11 1xlpB1 GLN 105 HA -0.05 0.21 0.99 -0.75 4.36 4.76 1xlpB1 GLN 105 HB2 -0.30 -0.01 0.18 -0.04 2.15 1.98 1xlpB1 GLN 105 HB3 -0.35 -0.21 0.16 -0.04 2.02 1.57 1xlpB1 GLN 105 HG2 -0.06 0.03 -0.37 -0.04 2.40 1.95 1xlpB1 GLN 105 HG3 -0.14 0.18 0.03 -0.04 2.39 2.42 1xlpB1 GLN 105 HE21 -0.09 0.34 0.07 -0.04 6.97 7.25 1xlpB1 GLN 105 HE22 -0.06 0.20 -0.16 -0.04 7.69 7.63 1xlpB1 TRP 106 H 0.04 0.10 0.12 -0.55 7.97 7.68 1xlpB1 TRP 106 HA 0.01 0.06 0.27 -0.75 4.62 4.21 1xlpB1 TRP 106 HB2 0.00 0.02 0.13 -0.04 3.23 3.34 1xlpB1 TRP 106 HB3 0.00 0.08 0.09 -0.04 3.23 3.36 1xlpB1 TRP 106 HD1 -0.00 0.04 0.07 -0.04 7.22 7.29 1xlpB1 TRP 106 HE1 -0.01 0.07 0.02 -0.04 10.20 10.24 1xlpB1 TRP 106 HE3 0.00 0.05 0.04 -0.04 7.59 7.64 1xlpB1 TRP 106 HZ2 -0.01 0.06 -0.01 -0.04 7.44 7.45 1xlpB1 TRP 106 HZ3 -0.00 0.02 0.01 -0.04 7.13 7.12 1xlpB1 TRP 106 HH2 -0.00 0.02 -0.01 -0.04 7.19 7.16