============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 3 1.000 -2.650 8.146 38.973 -99.200 -91.000 HIS 15 0.900 -11.401 12.316 37.561 -99.200 -91.000 TYR 20 0.840 -12.492 21.297 30.280 -99.200 -91.000 TYR 23 0.840 -5.686 22.769 24.931 -99.200 -91.000 TRP 28 1.040 -6.133 17.334 29.026 -99.200 -91.000 TRP6 28 1.020 -6.148 19.227 30.384 -99.200 -91.000 PHE 34 1.000 7.933 15.142 28.740 -99.200 -91.000 PHE 38 1.000 3.022 9.521 33.658 -99.200 -91.000 TYR 53 0.840 1.546 23.010 47.035 -99.200 -91.000 TRP 62 1.040 -0.903 33.211 39.394 -99.200 -91.000 TRP6 62 1.020 0.430 31.732 38.134 -99.200 -91.000 TRP 63 1.040 -3.847 28.852 39.157 -99.200 -91.000 TRP6 63 1.020 -5.749 29.657 38.031 -99.200 -91.000 TRP 108 1.040 -0.407 22.700 33.697 -99.200 -91.000 TRP6 108 1.020 -2.641 23.204 33.144 -99.200 -91.000 TRP 111 1.040 0.447 20.915 26.327 -99.200 -91.000 TRP6 111 1.020 0.040 22.829 25.035 -99.200 -91.000 TRP 123 1.040 2.863 11.641 25.379 -99.200 -91.000 TRP6 123 1.020 4.474 11.087 26.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lysA1 LYS 1 HA -0.05 -0.06 0.20 -0.75 4.32 3.66 1lysA1 LYS 1 HB2 -0.10 -0.04 0.07 -0.04 1.87 1.76 1lysA1 LYS 1 HB3 -0.05 -0.02 0.07 -0.04 1.79 1.75 1lysA1 LYS 1 HG2 -0.64 -0.05 -0.43 -0.04 1.46 0.30 1lysA1 LYS 1 HG3 -0.32 0.06 -0.07 -0.04 1.46 1.09 1lysA1 LYS 1 HD2 -0.25 -0.04 0.01 -0.04 1.69 1.37 1lysA1 LYS 1 HD3 -0.35 0.17 0.05 -0.04 1.68 1.52 1lysA1 LYS 1 HE2 -0.50 -0.03 -0.01 -0.04 2.99 2.42 1lysA1 LYS 1 HE3 -1.99 -0.06 -0.08 -0.04 2.99 0.82 1lysA1 VAL 2 H -0.04 0.12 0.14 -0.55 8.24 7.90 1lysA1 VAL 2 HA 0.15 0.41 1.05 -0.75 4.13 4.98 1lysA1 VAL 2 HB 0.04 -0.08 0.12 -0.04 2.12 2.15 1lysA1 VAL 2 HG13 0.16 0.05 -0.04 -0.04 0.97 1.10 1lysA1 VAL 2 HG23 0.06 -0.01 -0.06 -0.04 0.95 0.90 1lysA1 PHE 3 H 0.35 0.56 0.24 -0.55 8.34 8.94 1lysA1 PHE 3 HA -0.05 0.09 0.80 -0.75 4.62 4.70 1lysA1 PHE 3 HB2 -0.12 0.05 0.09 -0.04 3.15 3.12 1lysA1 PHE 3 HB3 -0.24 -0.00 -0.02 -0.04 3.06 2.76 1lysA1 PHE 3 HD2 -0.04 0.03 -0.15 -0.04 7.28 7.09 1lysA1 PHE 3 HE2 -0.01 0.04 -0.06 -0.04 7.38 7.30 1lysA1 PHE 3 HZ -0.01 -0.01 0.03 -0.04 7.32 7.29 1lysA1 GLY 4 H 0.02 0.07 0.15 -0.55 8.43 8.13 1lysA1 GLY 4 HA2 -0.01 0.28 0.85 -0.51 4.01 4.62 1lysA1 GLY 4 HA3 -0.02 0.01 0.35 -0.51 4.01 3.84 1lysA1 ARG 5 H -0.03 0.22 0.12 -0.55 8.46 8.21 1lysA1 ARG 5 HA -0.50 0.09 0.33 -0.75 4.34 3.50 1lysA1 ARG 5 HB2 0.21 0.05 0.16 -0.04 1.90 2.28 1lysA1 ARG 5 HB3 0.07 -0.05 0.17 -0.04 1.80 1.94 1lysA1 ARG 5 HG2 0.17 0.07 -0.08 -0.04 1.67 1.78 1lysA1 ARG 5 HG3 0.43 -0.04 0.07 -0.04 1.67 2.10 1lysA1 ARG 5 HD2 0.30 -0.03 0.05 -0.04 3.22 3.50 1lysA1 ARG 5 HD3 0.19 -0.05 0.04 -0.04 3.22 3.35 1lysA1 CYS 6 H -0.01 0.11 -0.10 -0.55 8.50 7.95 1lysA1 CYS 6 HA 0.01 0.13 0.40 -0.75 4.58 4.36 1lysA1 CYS 6 HB2 0.01 -0.03 0.07 -0.04 2.97 2.98 1lysA1 CYS 6 HB3 0.01 0.04 0.01 -0.04 2.97 2.99 1lysA1 GLU 7 H -0.01 0.06 -0.18 -0.55 8.60 7.93 1lysA1 GLU 7 HA 0.04 0.08 0.50 -0.75 4.29 4.16 1lysA1 GLU 7 HB2 0.03 0.01 0.13 -0.04 2.09 2.22 1lysA1 GLU 7 HB3 0.08 0.02 0.18 -0.04 1.99 2.22 1lysA1 GLU 7 HG2 0.32 0.03 -0.17 -0.04 2.34 2.48 1lysA1 GLU 7 HG3 0.06 0.02 0.07 -0.04 2.34 2.45 1lysA1 LEU 8 H -0.08 0.56 -0.19 -0.55 8.37 8.11 1lysA1 LEU 8 HA -0.33 0.05 0.49 -0.75 4.35 3.80 1lysA1 LEU 8 HB2 -0.44 0.01 0.01 -0.04 1.64 1.17 1lysA1 LEU 8 HB3 -0.39 0.14 0.05 -0.04 1.64 1.41 1lysA1 LEU 8 HG -0.28 -0.06 -0.20 -0.04 1.64 1.07 1lysA1 LEU 8 HD13 -0.91 -0.00 -0.03 -0.04 0.93 -0.05 1lysA1 LEU 8 HD23 -0.15 0.02 -0.08 -0.04 0.89 0.63 1lysA1 ALA 9 H -0.07 0.48 -0.09 -0.55 8.40 8.17 1lysA1 ALA 9 HA -0.02 -0.03 0.28 -0.75 4.34 3.82 1lysA1 ALA 9 HB3 0.03 0.05 0.09 -0.04 1.41 1.53 1lysA1 ALA 10 H -0.01 0.63 -0.19 -0.55 8.40 8.28 1lysA1 ALA 10 HA -0.01 -0.01 0.38 -0.75 4.34 3.95 1lysA1 ALA 10 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 1lysA1 ALA 11 H -0.00 0.49 -0.13 -0.55 8.40 8.21 1lysA1 ALA 11 HA 0.00 0.02 0.43 -0.75 4.34 4.04 1lysA1 ALA 11 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1lysA1 MET 12 H -0.08 0.75 -0.10 -0.55 8.47 8.48 1lysA1 MET 12 HA -0.10 0.02 0.46 -0.75 4.52 4.15 1lysA1 MET 12 HB2 -0.08 0.12 0.10 -0.04 2.15 2.25 1lysA1 MET 12 HB3 -0.18 -0.09 -0.04 -0.04 2.03 1.67 1lysA1 MET 12 HG2 -0.22 -0.04 -0.04 -0.04 2.63 2.29 1lysA1 MET 12 HG3 -0.19 0.14 -0.03 -0.04 2.56 2.44 1lysA1 MET 12 HE3 -0.11 0.04 -0.15 -0.04 2.10 1.84 1lysA1 LYS 13 H -0.04 0.61 -0.15 -0.55 8.42 8.28 1lysA1 LYS 13 HA -0.05 -0.14 0.39 -0.75 4.32 3.77 1lysA1 LYS 13 HB2 -0.01 0.04 0.13 -0.04 1.87 1.99 1lysA1 LYS 13 HB3 -0.02 0.17 0.18 -0.04 1.79 2.08 1lysA1 LYS 13 HG2 -0.01 0.04 -0.08 -0.04 1.46 1.36 1lysA1 LYS 13 HG3 -0.01 -0.08 0.08 -0.04 1.46 1.41 1lysA1 LYS 13 HD2 0.02 -0.07 0.01 -0.04 1.69 1.61 1lysA1 LYS 13 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 1lysA1 LYS 13 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 1lysA1 LYS 13 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1lysA1 ARG 14 H -0.06 0.53 -0.09 -0.55 8.46 8.29 1lysA1 ARG 14 HA -0.10 0.01 0.44 -0.75 4.34 3.94 1lysA1 ARG 14 HB2 -0.10 -0.03 0.12 -0.04 1.90 1.86 1lysA1 ARG 14 HB3 -0.14 0.12 0.20 -0.04 1.80 1.94 1lysA1 ARG 14 HG2 -0.47 0.03 -0.33 -0.04 1.67 0.86 1lysA1 ARG 14 HG3 -0.18 -0.03 0.04 -0.04 1.67 1.46 1lysA1 ARG 14 HD2 -0.18 -0.02 -0.02 -0.04 3.22 2.96 1lysA1 ARG 14 HD3 -0.10 -0.02 0.01 -0.04 3.22 3.07 1lysA1 HIS 15 H -0.07 0.38 -0.37 -0.55 8.41 7.80 1lysA1 HIS 15 HA -0.10 0.10 0.62 -0.75 4.63 4.49 1lysA1 HIS 15 HB2 -0.20 0.06 0.14 -0.04 3.26 3.23 1lysA1 HIS 15 HB3 -0.21 -0.05 0.17 -0.04 3.20 3.07 1lysA1 HIS 15 HD2 -0.09 0.04 0.01 -0.04 6.97 6.88 1lysA1 HIS 15 HE1 -0.03 -0.09 -0.02 -0.04 7.75 7.56 1lysA1 GLY 16 H -0.08 0.46 -0.49 -0.55 8.43 7.78 1lysA1 GLY 16 HA2 -0.04 0.01 0.30 -0.51 4.01 3.77 1lysA1 GLY 16 HA3 -0.05 0.04 0.28 -0.51 4.01 3.77 1lysA1 LEU 17 H -0.20 0.39 -0.28 -0.55 8.37 7.74 1lysA1 LEU 17 HA -0.37 0.14 0.42 -0.75 4.35 3.79 1lysA1 LEU 17 HB2 -0.46 0.05 -0.06 -0.04 1.64 1.13 1lysA1 LEU 17 HB3 -1.33 -0.09 -0.03 -0.04 1.64 0.15 1lysA1 LEU 17 HG -0.56 0.13 -0.09 -0.04 1.64 1.08 1lysA1 LEU 17 HD13 -0.76 -0.04 -0.03 -0.04 0.93 0.06 1lysA1 LEU 17 HD23 -1.60 0.01 -0.05 -0.04 0.89 -0.79 1lysA1 ASP 18 H -0.03 0.14 -0.25 -0.55 8.40 7.71 1lysA1 ASP 18 HA 0.17 -0.07 0.48 -0.75 4.63 4.46 1lysA1 ASP 18 HB2 0.04 -0.01 0.09 -0.04 2.71 2.79 1lysA1 ASP 18 HB3 0.04 0.10 0.10 -0.04 2.70 2.91 1lysA1 ASN 19 H 0.25 0.28 0.21 -0.55 8.53 8.72 1lysA1 ASN 19 HA 0.14 -0.11 -0.23 -0.75 4.76 3.81 1lysA1 ASN 19 HB2 0.07 0.29 -0.06 -0.04 2.88 3.14 1lysA1 ASN 19 HB3 0.04 -0.04 0.14 -0.04 2.79 2.90 1lysA1 ASN 19 HD21 0.04 -0.02 -0.06 -0.04 7.03 6.94 1lysA1 ASN 19 HD22 0.04 0.08 -0.08 -0.04 7.74 7.74 1lysA1 TYR 20 H 0.39 0.51 -0.31 -0.55 8.29 8.33 1lysA1 TYR 20 HA 0.08 0.06 0.28 -0.75 4.56 4.23 1lysA1 TYR 20 HB2 -0.03 0.13 0.05 -0.04 3.06 3.17 1lysA1 TYR 20 HB3 0.29 -0.04 0.14 -0.04 2.98 3.33 1lysA1 TYR 20 HD2 0.15 0.03 -0.10 -0.04 7.15 7.19 1lysA1 TYR 20 HE2 0.05 0.04 -0.02 -0.04 6.85 6.87 1lysA1 ARG 21 H -0.37 0.18 0.23 -0.55 8.46 7.95 1lysA1 ARG 21 HA -0.18 0.03 0.35 -0.75 4.34 3.78 1lysA1 ARG 21 HB2 0.20 0.12 0.06 -0.04 1.90 2.23 1lysA1 ARG 21 HB3 0.01 0.00 0.21 -0.04 1.80 1.98 1lysA1 ARG 21 HG2 -0.27 -0.02 -0.23 -0.04 1.67 1.11 1lysA1 ARG 21 HG3 0.03 0.11 -0.14 -0.04 1.67 1.62 1lysA1 ARG 21 HD2 -0.47 -0.06 0.07 -0.04 3.22 2.71 1lysA1 ARG 21 HD3 -0.28 0.03 -0.01 -0.04 3.22 2.92 1lysA1 GLY 22 H -0.05 0.46 -0.33 -0.55 8.43 7.96 1lysA1 GLY 22 HA2 -0.09 -0.02 0.20 -0.51 4.01 3.59 1lysA1 GLY 22 HA3 -0.25 0.10 0.40 -0.51 4.01 3.75 1lysA1 TYR 23 H 0.21 0.43 -0.66 -0.55 8.29 7.73 1lysA1 TYR 23 HA -0.00 0.17 1.10 -0.75 4.56 5.07 1lysA1 TYR 23 HB2 0.07 0.16 0.08 -0.04 3.06 3.32 1lysA1 TYR 23 HB3 -0.47 -0.08 -0.01 -0.04 2.98 2.38 1lysA1 TYR 23 HD2 -0.10 0.09 -0.03 -0.04 7.15 7.06 1lysA1 TYR 23 HE2 -0.15 0.02 0.04 -0.04 6.85 6.72 1lysA1 SER 24 H 0.13 0.20 0.08 -0.55 8.46 8.33 1lysA1 SER 24 HA 0.18 -0.00 0.46 -0.75 4.49 4.37 1lysA1 SER 24 HB2 0.12 -0.01 0.07 -0.04 3.95 4.09 1lysA1 SER 24 HB3 0.10 0.14 0.08 -0.04 3.93 4.21 1lysA1 LEU 25 H 0.18 0.17 0.15 -0.55 8.37 8.33 1lysA1 LEU 25 HA 0.40 0.14 0.15 -0.75 4.35 4.29 1lysA1 LEU 25 HB2 0.12 -0.01 0.15 -0.04 1.64 1.87 1lysA1 LEU 25 HB3 0.13 0.05 -0.03 -0.04 1.64 1.75 1lysA1 LEU 25 HG 0.05 0.00 -0.03 -0.04 1.64 1.63 1lysA1 LEU 25 HD13 0.06 0.06 -0.05 -0.04 0.93 0.95 1lysA1 LEU 25 HD23 0.05 0.00 -0.09 -0.04 0.89 0.81 1lysA1 GLY 26 H 0.17 0.07 -0.28 -0.55 8.43 7.84 1lysA1 GLY 26 HA2 0.22 0.06 0.23 -0.51 4.01 4.01 1lysA1 GLY 26 HA3 0.22 0.10 0.09 -0.51 4.01 3.92 1lysA1 ASN 27 H 0.12 0.39 -0.33 -0.55 8.53 8.16 1lysA1 ASN 27 HA 0.14 0.04 0.31 -0.75 4.76 4.50 1lysA1 ASN 27 HB2 -0.27 0.21 0.02 -0.04 2.88 2.80 1lysA1 ASN 27 HB3 -0.45 0.01 -0.07 -0.04 2.79 2.24 1lysA1 ASN 27 HD21 0.23 0.02 0.06 -0.04 7.03 7.30 1lysA1 ASN 27 HD22 0.15 0.06 0.08 -0.04 7.74 7.99 1lysA1 TRP 28 H 0.07 0.30 -0.19 -0.55 7.97 7.60 1lysA1 TRP 28 HA -0.31 0.04 0.36 -0.75 4.62 3.95 1lysA1 TRP 28 HB2 -0.11 0.10 0.08 -0.04 3.23 3.27 1lysA1 TRP 28 HB3 -0.21 -0.02 -0.02 -0.04 3.23 2.94 1lysA1 TRP 28 HD1 -0.02 -0.12 -0.31 -0.04 7.22 6.73 1lysA1 TRP 28 HE1 0.07 0.24 0.05 -0.04 10.20 10.52 1lysA1 TRP 28 HE3 -0.54 -0.05 -0.04 -0.04 7.59 6.93 1lysA1 TRP 28 HZ2 0.12 0.13 -0.02 -0.04 7.44 7.63 1lysA1 TRP 28 HZ3 -0.72 -0.01 -0.08 -0.04 7.13 6.28 1lysA1 TRP 28 HH2 -0.13 0.05 -0.13 -0.04 7.19 6.95 1lysA1 VAL 29 H 0.09 0.41 -0.15 -0.55 8.24 8.05 1lysA1 VAL 29 HA 0.02 0.02 0.35 -0.75 4.13 3.76 1lysA1 VAL 29 HB 0.11 0.03 0.02 -0.04 2.12 2.23 1lysA1 VAL 29 HG13 0.18 0.03 -0.07 -0.04 0.97 1.07 1lysA1 VAL 29 HG23 0.07 0.02 -0.09 -0.04 0.95 0.90 1lysA1 CYS 30 H -0.35 0.65 -0.07 -0.55 8.50 8.19 1lysA1 CYS 30 HA -1.64 0.00 0.49 -0.75 4.58 2.68 1lysA1 CYS 30 HB2 -0.84 0.02 0.14 -0.04 2.97 2.24 1lysA1 CYS 30 HB3 -0.19 0.09 0.16 -0.04 2.97 2.99 1lysA1 ALA 31 H -0.15 0.56 -0.20 -0.55 8.40 8.06 1lysA1 ALA 31 HA 0.02 -0.04 0.18 -0.75 4.34 3.75 1lysA1 ALA 31 HB3 -0.28 0.02 0.09 -0.04 1.41 1.20 1lysA1 ALA 32 H -0.12 0.55 -0.12 -0.55 8.40 8.17 1lysA1 ALA 32 HA -0.06 0.17 0.41 -0.75 4.34 4.11 1lysA1 ALA 32 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 1lysA1 LYS 33 H -0.38 0.48 -0.25 -0.55 8.42 7.72 1lysA1 LYS 33 HA -1.14 -0.08 0.50 -0.75 4.32 2.84 1lysA1 LYS 33 HB2 -0.85 -0.01 0.13 -0.04 1.87 1.10 1lysA1 LYS 33 HB3 -1.13 0.14 0.20 -0.04 1.79 0.97 1lysA1 LYS 33 HG2 -0.86 -0.00 -0.03 -0.04 1.46 0.53 1lysA1 LYS 33 HG3 -0.97 0.02 -0.27 -0.04 1.46 0.20 1lysA1 LYS 33 HD2 -1.14 -0.05 0.04 -0.04 1.69 0.50 1lysA1 LYS 33 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.60 1lysA1 LYS 33 HE2 -0.35 -0.01 0.03 -0.04 2.99 2.62 1lysA1 LYS 33 HE3 -0.12 -0.01 0.00 -0.04 2.99 2.82 1lysA1 PHE 34 H -0.22 0.48 -0.07 -0.55 8.34 7.98 1lysA1 PHE 34 HA -0.09 0.11 0.42 -0.75 4.62 4.31 1lysA1 PHE 34 HB2 -0.10 0.05 0.01 -0.04 3.15 3.08 1lysA1 PHE 34 HB3 -0.04 -0.03 0.03 -0.04 3.06 2.98 1lysA1 PHE 34 HD2 -0.12 0.08 -0.03 -0.04 7.28 7.18 1lysA1 PHE 34 HE2 0.16 -0.02 -0.03 -0.04 7.38 7.45 1lysA1 PHE 34 HZ 0.29 -0.02 -0.01 -0.04 7.32 7.54 1lysA1 GLU 35 H -0.00 0.49 -0.12 -0.55 8.60 8.43 1lysA1 GLU 35 HA 0.10 0.01 0.63 -0.75 4.29 4.28 1lysA1 GLU 35 HB2 0.04 0.11 0.10 -0.04 2.09 2.30 1lysA1 GLU 35 HB3 0.12 -0.02 -0.27 -0.04 1.99 1.78 1lysA1 GLU 35 HG2 0.13 0.03 -0.01 -0.04 2.34 2.45 1lysA1 GLU 35 HG3 0.28 0.06 -0.15 -0.04 2.34 2.49 1lysA1 SER 36 H -0.05 0.34 -0.01 -0.55 8.46 8.19 1lysA1 SER 36 HA 0.01 0.27 1.02 -0.75 4.49 5.03 1lysA1 SER 36 HB2 0.05 0.01 0.05 -0.04 3.95 4.01 1lysA1 SER 36 HB3 0.05 0.08 -0.21 -0.04 3.93 3.81 1lysA1 ASN 37 H -0.19 0.39 0.08 -0.55 8.53 8.27 1lysA1 ASN 37 HA -0.45 0.10 0.51 -0.75 4.76 4.17 1lysA1 ASN 37 HB2 -0.09 0.02 -0.10 -0.04 2.88 2.67 1lysA1 ASN 37 HB3 -0.04 0.10 0.16 -0.04 2.79 2.97 1lysA1 ASN 37 HD21 -0.01 -0.05 0.04 -0.04 7.03 6.97 1lysA1 ASN 37 HD22 -0.01 0.01 0.04 -0.04 7.74 7.74 1lysA1 PHE 38 H -0.13 0.32 -0.12 -0.55 8.34 7.86 1lysA1 PHE 38 HA 0.00 -0.01 0.18 -0.75 4.62 4.04 1lysA1 PHE 38 HB2 0.06 0.24 -0.19 -0.04 3.15 3.22 1lysA1 PHE 38 HB3 0.14 -0.18 0.18 -0.04 3.06 3.17 1lysA1 PHE 38 HD2 -0.01 0.06 -0.13 -0.04 7.28 7.17 1lysA1 PHE 38 HE2 -0.02 0.03 -0.03 -0.04 7.38 7.33 1lysA1 PHE 38 HZ 0.12 0.00 -0.02 -0.04 7.32 7.38 1lysA1 ASN 39 H 0.10 0.32 -0.48 -0.55 8.53 7.93 1lysA1 ASN 39 HA 0.16 0.27 1.05 -0.75 4.76 5.48 1lysA1 ASN 39 HB2 0.08 0.13 0.03 -0.04 2.88 3.07 1lysA1 ASN 39 HB3 0.06 0.10 0.17 -0.04 2.79 3.08 1lysA1 ASN 39 HD21 0.04 -0.01 -0.09 -0.04 7.03 6.92 1lysA1 ASN 39 HD22 0.04 0.08 -0.01 -0.04 7.74 7.80 1lysA1 THR 40 H 0.17 0.79 0.27 -0.55 8.28 8.96 1lysA1 THR 40 HA 0.12 -0.17 0.49 -0.75 4.39 4.07 1lysA1 THR 40 HB 0.11 0.13 -0.13 -0.04 4.32 4.39 1lysA1 THR 40 HG23 0.27 -0.02 -0.00 -0.04 1.22 1.43 1lysA1 GLN 41 H 0.08 0.06 -0.47 -0.55 8.47 7.59 1lysA1 GLN 41 HA 0.08 0.23 0.98 -0.75 4.36 4.90 1lysA1 GLN 41 HB2 0.05 -0.01 -0.04 -0.04 2.15 2.11 1lysA1 GLN 41 HB3 0.04 -0.04 0.04 -0.04 2.02 2.02 1lysA1 GLN 41 HG2 0.06 0.08 0.04 -0.04 2.40 2.54 1lysA1 GLN 41 HG3 0.05 0.05 -0.18 -0.04 2.39 2.27 1lysA1 GLN 41 HE21 0.03 -0.06 0.00 -0.04 6.97 6.90 1lysA1 GLN 41 HE22 0.04 0.02 0.03 -0.04 7.69 7.74 1lysA1 ALA 42 H 0.06 0.28 -0.22 -0.55 8.40 7.97 1lysA1 ALA 42 HA 0.02 0.01 0.47 -0.75 4.34 4.09 1lysA1 ALA 42 HB3 0.03 0.05 0.04 -0.04 1.41 1.49 1lysA1 THR 43 H -0.02 0.25 0.26 -0.55 8.28 8.21 1lysA1 THR 43 HA -0.17 0.33 0.79 -0.75 4.39 4.59 1lysA1 THR 43 HB -0.25 -0.08 0.00 -0.04 4.32 3.96 1lysA1 THR 43 HG23 -0.06 0.04 -0.14 -0.04 1.22 1.01 1lysA1 ASN 44 H -0.18 0.42 0.19 -0.55 8.53 8.41 1lysA1 ASN 44 HA -0.06 0.16 0.74 -0.75 4.76 4.85 1lysA1 ASN 44 HB2 -0.02 0.11 -0.03 -0.04 2.88 2.89 1lysA1 ASN 44 HB3 -0.04 -0.10 0.11 -0.04 2.79 2.72 1lysA1 ASN 44 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 1lysA1 ASN 44 HD22 -0.02 0.03 0.09 -0.04 7.74 7.80 1lysA1 ARG 45 H -0.06 0.20 0.07 -0.55 8.46 8.12 1lysA1 ARG 45 HA -0.09 0.06 0.61 -0.75 4.34 4.17 1lysA1 ARG 45 HB2 -0.04 -0.01 0.15 -0.04 1.90 1.96 1lysA1 ARG 45 HB3 -0.04 0.08 0.03 -0.04 1.80 1.83 1lysA1 ARG 45 HG2 -0.07 0.03 -0.04 -0.04 1.67 1.55 1lysA1 ARG 45 HG3 -0.09 -0.09 -0.11 -0.04 1.67 1.34 1lysA1 ARG 45 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.14 1lysA1 ARG 45 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.17 1lysA1 ASN 46 H -0.06 0.66 0.29 -0.55 8.53 8.87 1lysA1 ASN 46 HA -0.03 0.19 0.64 -0.75 4.76 4.81 1lysA1 ASN 46 HB2 -0.07 -0.01 -0.04 -0.04 2.88 2.72 1lysA1 ASN 46 HB3 -0.04 -0.20 0.11 -0.04 2.79 2.61 1lysA1 ASN 46 HD21 -0.02 0.03 -0.13 -0.04 7.03 6.87 1lysA1 ASN 46 HD22 -0.02 0.02 -0.08 -0.04 7.74 7.61 1lysA1 THR 47 H -0.02 0.12 0.13 -0.55 8.28 7.95 1lysA1 THR 47 HA -0.02 0.16 0.52 -0.75 4.39 4.30 1lysA1 THR 47 HB -0.01 0.05 0.05 -0.04 4.32 4.37 1lysA1 THR 47 HG23 -0.01 0.02 0.06 -0.04 1.22 1.26 1lysA1 ASP 48 H -0.04 0.08 -0.01 -0.55 8.40 7.89 1lysA1 ASP 48 HA -0.02 0.23 0.43 -0.75 4.63 4.51 1lysA1 ASP 48 HB2 -0.02 -0.00 0.10 -0.04 2.71 2.75 1lysA1 ASP 48 HB3 -0.05 -0.07 0.17 -0.04 2.70 2.71 1lysA1 GLY 49 H -0.03 0.47 -0.83 -0.55 8.43 7.48 1lysA1 GLY 49 HA2 -0.03 0.09 0.28 -0.51 4.01 3.83 1lysA1 GLY 49 HA3 -0.03 0.08 0.28 -0.51 4.01 3.83 1lysA1 SER 50 H -0.08 -0.06 -0.52 -0.55 8.46 7.26 1lysA1 SER 50 HA -0.07 0.14 0.73 -0.75 4.49 4.54 1lysA1 SER 50 HB2 -0.20 -0.20 0.11 -0.04 3.95 3.62 1lysA1 SER 50 HB3 -0.20 0.09 -0.00 -0.04 3.93 3.78 1lysA1 THR 51 H -0.01 0.12 0.24 -0.55 8.28 8.09 1lysA1 THR 51 HA -0.14 0.32 0.94 -0.75 4.39 4.76 1lysA1 THR 51 HB -0.24 -0.07 -0.05 -0.04 4.32 3.92 1lysA1 THR 51 HG23 -0.50 0.04 -0.25 -0.04 1.22 0.47 1lysA1 ASP 52 H -0.17 0.58 0.26 -0.55 8.40 8.52 1lysA1 ASP 52 HA 0.03 0.22 0.55 -0.75 4.63 4.68 1lysA1 ASP 52 HB2 -0.03 -0.02 0.01 -0.04 2.71 2.62 1lysA1 ASP 52 HB3 0.04 0.15 -0.23 -0.04 2.70 2.62 1lysA1 TYR 53 H 0.20 0.53 0.07 -0.55 8.29 8.54 1lysA1 TYR 53 HA 0.04 0.28 0.93 -0.75 4.56 5.06 1lysA1 TYR 53 HB2 0.05 -0.04 0.05 -0.04 3.06 3.08 1lysA1 TYR 53 HB3 0.04 0.09 -0.16 -0.04 2.98 2.91 1lysA1 TYR 53 HD2 0.02 0.12 -0.13 -0.04 7.15 7.13 1lysA1 TYR 53 HE2 -0.00 -0.03 -0.09 -0.04 6.85 6.68 1lysA1 GLY 54 H 0.11 0.72 0.11 -0.55 8.43 8.82 1lysA1 GLY 54 HA2 0.10 0.34 0.27 -0.51 4.01 4.22 1lysA1 GLY 54 HA3 0.12 0.10 0.33 -0.51 4.01 4.05 1lysA1 ILE 55 H 0.08 0.24 0.18 -0.55 8.25 8.20 1lysA1 ILE 55 HA 0.07 0.23 0.07 -0.75 4.18 3.80 1lysA1 ILE 55 HB -0.02 -0.04 -0.21 -0.04 1.89 1.59 1lysA1 ILE 55 HG12 -0.02 0.04 -0.02 -0.04 1.49 1.45 1lysA1 ILE 55 HG13 0.03 -0.02 0.15 -0.04 1.21 1.33 1lysA1 ILE 55 HG23 0.05 -0.02 -0.28 -0.04 0.93 0.64 1lysA1 ILE 55 HD13 -0.07 -0.01 -0.13 -0.04 0.88 0.63 1lysA1 LEU 56 H 0.09 0.09 -0.34 -0.55 8.37 7.67 1lysA1 LEU 56 HA 0.07 0.16 0.68 -0.75 4.35 4.51 1lysA1 LEU 56 HB2 0.07 -0.07 -0.06 -0.04 1.64 1.54 1lysA1 LEU 56 HB3 0.32 0.01 -0.02 -0.04 1.64 1.91 1lysA1 LEU 56 HG -0.43 -0.00 -0.04 -0.04 1.64 1.13 1lysA1 LEU 56 HD13 -0.13 0.02 -0.16 -0.04 0.93 0.62 1lysA1 LEU 56 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.66 1lysA1 GLN 57 H 0.13 0.57 -0.51 -0.55 8.47 8.11 1lysA1 GLN 57 HA 0.12 0.02 -0.15 -0.75 4.36 3.59 1lysA1 GLN 57 HB2 0.21 -0.01 -0.34 -0.04 2.15 1.97 1lysA1 GLN 57 HB3 0.10 -0.10 -0.03 -0.04 2.02 1.96 1lysA1 GLN 57 HG2 0.09 0.05 -0.43 -0.04 2.40 2.07 1lysA1 GLN 57 HG3 0.09 0.11 -0.21 -0.04 2.39 2.33 1lysA1 GLN 57 HE21 0.01 -0.01 -0.67 -0.04 6.97 6.26 1lysA1 GLN 57 HE22 0.07 0.50 -0.32 -0.04 7.69 7.90 1lysA1 ILE 58 H 0.18 0.42 -0.03 -0.55 8.25 8.27 1lysA1 ILE 58 HA 0.08 0.09 0.52 -0.75 4.18 4.11 1lysA1 ILE 58 HB 0.16 0.04 0.06 -0.04 1.89 2.10 1lysA1 ILE 58 HG12 0.09 0.02 -0.09 -0.04 1.49 1.47 1lysA1 ILE 58 HG13 0.26 0.05 -0.31 -0.04 1.21 1.17 1lysA1 ILE 58 HG23 0.10 -0.01 -0.17 -0.04 0.93 0.81 1lysA1 ILE 58 HD13 0.11 -0.01 -0.04 -0.04 0.88 0.91 1lysA1 ASN 59 H 0.29 0.14 0.21 -0.55 8.53 8.63 1lysA1 ASN 59 HA 0.05 0.24 0.43 -0.75 4.76 4.72 1lysA1 ASN 59 HB2 -0.01 0.15 0.12 -0.04 2.88 3.10 1lysA1 ASN 59 HB3 -0.15 -0.06 0.17 -0.04 2.79 2.71 1lysA1 ASN 59 HD21 -0.27 -0.06 -0.11 -0.04 7.03 6.55 1lysA1 ASN 59 HD22 -0.14 0.13 -0.17 -0.04 7.74 7.51 1lysA1 SER 60 H 0.02 0.46 0.35 -0.55 8.46 8.74 1lysA1 SER 60 HA 0.06 0.06 0.50 -0.75 4.49 4.36 1lysA1 SER 60 HB2 0.02 -0.01 0.18 -0.04 3.95 4.09 1lysA1 SER 60 HB3 0.23 0.06 0.13 -0.04 3.93 4.31 1lysA1 ARG 61 H -0.46 0.04 -0.13 -0.55 8.46 7.36 1lysA1 ARG 61 HA -0.25 0.08 0.51 -0.75 4.34 3.92 1lysA1 ARG 61 HB2 -0.48 -0.06 0.07 -0.04 1.90 1.39 1lysA1 ARG 61 HB3 -1.37 -0.02 0.06 -0.04 1.80 0.43 1lysA1 ARG 61 HG2 -0.33 0.05 -0.13 -0.04 1.67 1.23 1lysA1 ARG 61 HG3 -0.20 0.04 -0.06 -0.04 1.67 1.41 1lysA1 ARG 61 HD2 -0.25 -0.03 -0.01 -0.04 3.22 2.89 1lysA1 ARG 61 HD3 -0.04 0.06 -0.01 -0.04 3.22 3.18 1lysA1 TRP 62 H -0.48 0.06 -0.16 -0.55 7.97 6.84 1lysA1 TRP 62 HA -0.39 0.19 0.80 -0.75 4.62 4.47 1lysA1 TRP 62 HB2 -1.99 0.03 0.00 -0.04 3.23 1.22 1lysA1 TRP 62 HB3 -0.99 0.03 0.05 -0.04 3.23 2.29 1lysA1 TRP 62 HD1 -0.24 0.10 -0.13 -0.04 7.22 6.91 1lysA1 TRP 62 HE1 -0.08 0.04 -0.04 -0.04 10.20 10.07 1lysA1 TRP 62 HE3 0.68 0.01 0.06 -0.04 7.59 8.31 1lysA1 TRP 62 HZ2 -0.01 0.02 -0.00 -0.04 7.44 7.40 1lysA1 TRP 62 HZ3 0.10 0.06 0.07 -0.04 7.13 7.32 1lysA1 TRP 62 HH2 0.02 0.04 0.02 -0.04 7.19 7.23 1lysA1 TRP 63 H 0.05 0.27 0.15 -0.55 7.97 7.90 1lysA1 TRP 63 HA 0.09 0.04 0.65 -0.75 4.62 4.66 1lysA1 TRP 63 HB2 0.09 0.15 0.05 -0.04 3.23 3.48 1lysA1 TRP 63 HB3 0.08 -0.01 0.01 -0.04 3.23 3.26 1lysA1 TRP 63 HD1 0.30 0.01 0.17 -0.04 7.22 7.65 1lysA1 TRP 63 HE1 0.54 0.03 0.03 -0.04 10.20 10.77 1lysA1 TRP 63 HE3 0.06 -0.08 -0.08 -0.04 7.59 7.45 1lysA1 TRP 63 HZ2 -0.25 0.02 0.01 -0.04 7.44 7.18 1lysA1 TRP 63 HZ3 0.02 0.06 -0.15 -0.04 7.13 7.02 1lysA1 TRP 63 HH2 -0.08 0.04 -0.02 -0.04 7.19 7.09 1lysA1 CYS 64 H 0.09 0.37 0.21 -0.55 8.50 8.62 1lysA1 CYS 64 HA 0.06 0.14 0.84 -0.75 4.58 4.86 1lysA1 CYS 64 HB2 -0.04 0.04 -0.34 -0.04 2.97 2.59 1lysA1 CYS 64 HB3 0.08 0.05 -0.40 -0.04 2.97 2.66 1lysA1 ASN 65 H -0.02 0.65 0.32 -0.55 8.53 8.92 1lysA1 ASN 65 HA -0.03 0.21 0.84 -0.75 4.76 5.03 1lysA1 ASN 65 HB2 -0.01 0.07 -0.04 -0.04 2.88 2.86 1lysA1 ASN 65 HB3 -0.02 0.01 0.12 -0.04 2.79 2.86 1lysA1 ASN 65 HD21 -0.02 0.04 -0.08 -0.04 7.03 6.93 1lysA1 ASN 65 HD22 -0.02 0.01 -0.07 -0.04 7.74 7.62 1lysA1 ASP 66 H -0.03 0.20 0.21 -0.55 8.40 8.24 1lysA1 ASP 66 HA -0.07 0.20 1.00 -0.75 4.63 5.01 1lysA1 ASP 66 HB2 0.02 0.08 0.16 -0.04 2.71 2.93 1lysA1 ASP 66 HB3 -0.12 -0.02 0.01 -0.04 2.70 2.53 1lysA1 GLY 67 H -0.02 0.06 0.08 -0.55 8.43 8.00 1lysA1 GLY 67 HA2 -0.01 0.06 0.30 -0.51 4.01 3.85 1lysA1 GLY 67 HA3 -0.01 0.14 0.27 -0.51 4.01 3.90 1lysA1 ARG 68 H 0.00 -0.06 -0.32 -0.55 8.46 7.52 1lysA1 ARG 68 HA -0.01 0.25 0.84 -0.75 4.34 4.67 1lysA1 ARG 68 HB2 0.00 0.01 0.15 -0.04 1.90 2.02 1lysA1 ARG 68 HB3 0.01 0.05 -0.11 -0.04 1.80 1.71 1lysA1 ARG 68 HG2 0.03 0.00 -0.11 -0.04 1.67 1.55 1lysA1 ARG 68 HG3 0.02 0.03 -0.15 -0.04 1.67 1.53 1lysA1 ARG 68 HD2 0.02 0.01 -0.02 -0.04 3.22 3.18 1lysA1 ARG 68 HD3 0.02 0.02 -0.03 -0.04 3.22 3.18 1lysA1 THR 69 H -0.02 -0.07 0.02 -0.55 8.28 7.67 1lysA1 THR 69 HA -0.03 0.41 0.53 -0.75 4.39 4.55 1lysA1 THR 69 HB -0.05 -0.00 0.08 -0.04 4.32 4.30 1lysA1 THR 69 HG23 -0.11 -0.02 -0.31 -0.04 1.22 0.74 1lysA1 PRO 70 HA -0.03 0.07 0.21 -0.51 4.44 4.19 1lysA1 PRO 70 HB2 -0.04 -0.02 0.11 -0.04 2.28 2.30 1lysA1 PRO 70 HB3 -0.02 0.01 0.04 -0.04 2.02 2.00 1lysA1 PRO 70 HG2 -0.03 0.04 -0.01 -0.04 2.03 1.99 1lysA1 PRO 70 HG3 -0.02 0.04 0.05 -0.04 2.03 2.05 1lysA1 PRO 70 HD2 -0.05 0.17 0.18 -0.04 3.68 3.94 1lysA1 PRO 70 HD3 -0.03 0.39 0.35 -0.04 3.65 4.32 1lysA1 GLY 71 H -0.06 0.09 -0.18 -0.55 8.43 7.74 1lysA1 GLY 71 HA2 -0.03 0.25 1.02 -0.51 4.01 4.74 1lysA1 GLY 71 HA3 -0.02 -0.05 0.40 -0.51 4.01 3.83 1lysA1 SER 72 H -0.04 0.27 -0.18 -0.55 8.46 7.97 1lysA1 SER 72 HA -0.09 0.29 0.74 -0.75 4.49 4.67 1lysA1 SER 72 HB2 -0.06 0.13 0.01 -0.04 3.95 3.98 1lysA1 SER 72 HB3 -0.08 -0.12 0.09 -0.04 3.93 3.78 1lysA1 ARG 73 H -0.09 0.72 0.39 -0.55 8.46 8.93 1lysA1 ARG 73 HA -0.04 0.10 0.71 -0.75 4.34 4.35 1lysA1 ARG 73 HB2 -0.08 0.04 0.30 -0.04 1.90 2.11 1lysA1 ARG 73 HB3 -0.10 -0.04 0.10 -0.04 1.80 1.72 1lysA1 ARG 73 HG2 -0.05 -0.04 0.03 -0.04 1.67 1.57 1lysA1 ARG 73 HG3 -0.04 -0.02 0.02 -0.04 1.67 1.58 1lysA1 ARG 73 HD2 -0.03 0.10 -0.53 -0.04 3.22 2.72 1lysA1 ARG 73 HD3 -0.01 0.13 -0.04 -0.04 3.22 3.26 1lysA1 ASN 74 H -0.03 0.18 -0.08 -0.55 8.53 8.06 1lysA1 ASN 74 HA 0.01 0.11 0.34 -0.75 4.76 4.47 1lysA1 ASN 74 HB2 -0.01 0.02 -0.26 -0.04 2.88 2.60 1lysA1 ASN 74 HB3 0.00 0.04 0.09 -0.04 2.79 2.89 1lysA1 ASN 74 HD21 0.01 0.01 -0.19 -0.04 7.03 6.81 1lysA1 ASN 74 HD22 0.00 0.04 -0.09 -0.04 7.74 7.65 1lysA1 LEU 75 H -0.04 0.67 0.07 -0.55 8.37 8.52 1lysA1 LEU 75 HA 0.04 0.07 0.52 -0.75 4.35 4.23 1lysA1 LEU 75 HB2 -0.10 0.03 0.12 -0.04 1.64 1.66 1lysA1 LEU 75 HB3 0.15 0.01 0.05 -0.04 1.64 1.81 1lysA1 LEU 75 HG -0.16 -0.08 0.04 -0.04 1.64 1.40 1lysA1 LEU 75 HD13 -0.61 0.01 0.02 -0.04 0.93 0.30 1lysA1 LEU 75 HD23 -0.04 0.00 0.02 -0.04 0.89 0.83 1lysA1 CYS 76 H 0.28 0.44 0.04 -0.55 8.50 8.70 1lysA1 CYS 76 HA 0.17 0.14 0.46 -0.75 4.58 4.59 1lysA1 CYS 76 HB2 0.18 0.13 0.10 -0.04 2.97 3.34 1lysA1 CYS 76 HB3 0.10 -0.03 0.11 -0.04 2.97 3.11 1lysA1 ASN 77 H 0.08 0.25 -0.78 -0.55 8.53 7.54 1lysA1 ASN 77 HA 0.03 0.01 0.25 -0.75 4.76 4.30 1lysA1 ASN 77 HB2 0.04 0.07 -0.11 -0.04 2.88 2.84 1lysA1 ASN 77 HB3 0.04 0.09 0.12 -0.04 2.79 2.99 1lysA1 ASN 77 HD21 0.01 -0.05 0.03 -0.04 7.03 6.98 1lysA1 ASN 77 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 1lysA1 ILE 78 H 0.04 0.09 -0.12 -0.55 8.25 7.72 1lysA1 ILE 78 HA 0.01 0.25 0.81 -0.75 4.18 4.49 1lysA1 ILE 78 HB -0.00 0.06 -0.01 -0.04 1.89 1.90 1lysA1 ILE 78 HG12 0.06 0.04 -0.24 -0.04 1.49 1.31 1lysA1 ILE 78 HG13 0.03 -0.17 -0.16 -0.04 1.21 0.87 1lysA1 ILE 78 HG23 0.01 0.05 -0.15 -0.04 0.93 0.79 1lysA1 ILE 78 HD13 0.02 0.01 -0.18 -0.04 0.88 0.69 1lysA1 PRO 79 HA -0.05 0.27 0.81 -0.51 4.44 4.96 1lysA1 PRO 79 HB2 -0.05 -0.10 0.06 -0.04 2.28 2.14 1lysA1 PRO 79 HB3 -0.03 0.11 0.15 -0.04 2.02 2.20 1lysA1 PRO 79 HG2 -0.03 -0.10 0.10 -0.04 2.03 1.96 1lysA1 PRO 79 HG3 -0.02 0.11 0.08 -0.04 2.03 2.15 1lysA1 PRO 79 HD2 -0.01 0.16 0.26 -0.04 3.68 4.05 1lysA1 PRO 79 HD3 -0.01 0.18 0.11 -0.04 3.65 3.89 1lysA1 CYS 80 H -0.17 0.54 0.13 -0.55 8.50 8.46 1lysA1 CYS 80 HA -0.24 0.09 0.27 -0.75 4.58 3.94 1lysA1 CYS 80 HB2 -0.60 0.02 -0.01 -0.04 2.97 2.35 1lysA1 CYS 80 HB3 -1.68 0.04 -0.07 -0.04 2.97 1.21 1lysA1 SER 81 H -0.15 0.10 -0.18 -0.55 8.46 7.68 1lysA1 SER 81 HA -0.06 0.12 0.33 -0.75 4.49 4.12 1lysA1 SER 81 HB2 -0.01 0.05 0.03 -0.04 3.95 3.98 1lysA1 SER 81 HB3 -0.04 0.03 0.06 -0.04 3.93 3.95 1lysA1 ALA 82 H -0.06 0.37 -0.45 -0.55 8.40 7.72 1lysA1 ALA 82 HA -0.01 0.05 0.39 -0.75 4.34 4.02 1lysA1 ALA 82 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 1lysA1 LEU 83 H -0.04 0.43 -0.38 -0.55 8.37 7.84 1lysA1 LEU 83 HA 0.02 -0.01 0.53 -0.75 4.35 4.14 1lysA1 LEU 83 HB2 0.05 0.17 -0.05 -0.04 1.64 1.77 1lysA1 LEU 83 HB3 0.09 -0.04 -0.02 -0.04 1.64 1.64 1lysA1 LEU 83 HG -0.02 0.02 -0.07 -0.04 1.64 1.54 1lysA1 LEU 83 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.85 1lysA1 LEU 83 HD23 0.03 -0.02 -0.26 -0.04 0.89 0.60 1lysA1 LEU 84 H 0.03 0.34 -0.50 -0.55 8.37 7.70 1lysA1 LEU 84 HA 0.09 0.47 0.88 -0.75 4.35 5.04 1lysA1 LEU 84 HB2 0.07 0.03 0.10 -0.04 1.64 1.80 1lysA1 LEU 84 HB3 0.07 -0.05 0.16 -0.04 1.64 1.79 1lysA1 LEU 84 HG 0.12 0.03 0.06 -0.04 1.64 1.81 1lysA1 LEU 84 HD13 0.21 0.06 -0.12 -0.04 0.93 1.04 1lysA1 LEU 84 HD23 0.22 -0.03 -0.08 -0.04 0.89 0.96 1lysA1 SER 85 H 0.04 0.17 -0.35 -0.55 8.46 7.77 1lysA1 SER 85 HA 0.03 0.16 0.75 -0.75 4.49 4.68 1lysA1 SER 85 HB2 0.02 -0.13 0.15 -0.04 3.95 3.95 1lysA1 SER 85 HB3 0.02 0.03 0.05 -0.04 3.93 3.99 1lysA1 SER 86 H 0.03 0.11 0.15 -0.55 8.46 8.20 1lysA1 SER 86 HA 0.06 0.17 0.41 -0.75 4.49 4.37 1lysA1 SER 86 HB2 0.01 -0.06 0.06 -0.04 3.95 3.92 1lysA1 SER 86 HB3 -0.03 -0.01 0.08 -0.04 3.93 3.93 1lysA1 ASP 87 H 0.04 0.09 -0.25 -0.55 8.40 7.74 1lysA1 ASP 87 HA 0.12 0.11 0.89 -0.75 4.63 4.99 1lysA1 ASP 87 HB2 0.06 0.05 0.07 -0.04 2.71 2.86 1lysA1 ASP 87 HB3 0.04 0.00 0.05 -0.04 2.70 2.75 1lysA1 ILE 88 H 0.09 0.19 0.13 -0.55 8.25 8.11 1lysA1 ILE 88 HA -0.05 0.11 0.43 -0.75 4.18 3.91 1lysA1 ILE 88 HB 0.03 0.03 0.14 -0.04 1.89 2.06 1lysA1 ILE 88 HG12 -0.30 0.01 -0.03 -0.04 1.49 1.13 1lysA1 ILE 88 HG13 -0.13 -0.07 0.06 -0.04 1.21 1.03 1lysA1 ILE 88 HG23 -0.26 -0.00 -0.10 -0.04 0.93 0.53 1lysA1 ILE 88 HD13 0.13 0.04 -0.17 -0.04 0.88 0.84 1lysA1 THR 89 H -0.07 0.11 -0.28 -0.55 8.28 7.49 1lysA1 THR 89 HA -0.45 0.06 0.19 -0.75 4.39 3.44 1lysA1 THR 89 HB -0.02 0.00 0.07 -0.04 4.32 4.32 1lysA1 THR 89 HG23 -0.00 0.03 -0.10 -0.04 1.22 1.10 1lysA1 ALA 90 H -0.05 0.20 -0.06 -0.55 8.40 7.95 1lysA1 ALA 90 HA -0.04 0.07 0.38 -0.75 4.34 4.00 1lysA1 ALA 90 HB3 -0.01 0.06 -0.01 -0.04 1.41 1.41 1lysA1 SER 91 H -0.06 0.20 -0.26 -0.55 8.46 7.79 1lysA1 SER 91 HA -0.00 0.03 0.44 -0.75 4.49 4.20 1lysA1 SER 91 HB2 -0.07 0.15 0.18 -0.04 3.95 4.17 1lysA1 SER 91 HB3 -0.03 -0.07 0.04 -0.04 3.93 3.84 1lysA1 VAL 92 H -0.22 0.50 -0.04 -0.55 8.24 7.93 1lysA1 VAL 92 HA -0.26 -0.01 0.17 -0.75 4.13 3.28 1lysA1 VAL 92 HB -0.40 0.02 0.03 -0.04 2.12 1.74 1lysA1 VAL 92 HG13 -0.39 0.03 -0.04 -0.04 0.97 0.53 1lysA1 VAL 92 HG23 -0.40 0.04 -0.00 -0.04 0.95 0.54 1lysA1 ASN 93 H -0.15 0.62 -0.10 -0.55 8.53 8.35 1lysA1 ASN 93 HA -0.14 0.03 0.29 -0.75 4.76 4.19 1lysA1 ASN 93 HB2 -0.06 0.05 0.13 -0.04 2.88 2.97 1lysA1 ASN 93 HB3 -0.04 0.01 0.01 -0.04 2.79 2.72 1lysA1 ASN 93 HD21 -0.02 -0.05 -0.05 -0.04 7.03 6.87 1lysA1 ASN 93 HD22 -0.04 -0.04 -0.13 -0.04 7.74 7.50 1lysA1 CYS 94 H -0.05 0.53 -0.16 -0.55 8.50 8.28 1lysA1 CYS 94 HA -0.01 0.05 0.53 -0.75 4.58 4.40 1lysA1 CYS 94 HB2 0.02 0.07 0.11 -0.04 2.97 3.12 1lysA1 CYS 94 HB3 0.00 0.09 0.14 -0.04 2.97 3.16 1lysA1 ALA 95 H -0.04 0.66 -0.08 -0.55 8.40 8.40 1lysA1 ALA 95 HA 0.21 -0.04 0.33 -0.75 4.34 4.08 1lysA1 ALA 95 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 1lysA1 LYS 96 H -0.15 0.55 -0.24 -0.55 8.42 8.02 1lysA1 LYS 96 HA -0.04 -0.02 0.31 -0.75 4.32 3.81 1lysA1 LYS 96 HB2 -0.16 0.15 0.10 -0.04 1.87 1.92 1lysA1 LYS 96 HB3 -0.22 -0.06 0.02 -0.04 1.79 1.49 1lysA1 LYS 96 HG2 -1.13 -0.08 -0.03 -0.04 1.46 0.19 1lysA1 LYS 96 HG3 -0.46 0.30 0.05 -0.04 1.46 1.31 1lysA1 LYS 96 HD2 -0.27 -0.02 -0.06 -0.04 1.69 1.30 1lysA1 LYS 96 HD3 -0.48 -0.04 -0.03 -0.04 1.68 1.09 1lysA1 LYS 96 HE2 -0.71 -0.04 -0.12 -0.04 2.99 2.07 1lysA1 LYS 96 HE3 -0.43 -0.06 -0.10 -0.04 2.99 2.36 1lysA1 LYS 97 H -0.03 0.36 -0.26 -0.55 8.42 7.94 1lysA1 LYS 97 HA 0.07 0.03 0.44 -0.75 4.32 4.10 1lysA1 LYS 97 HB2 0.03 0.09 0.16 -0.04 1.87 2.12 1lysA1 LYS 97 HB3 -0.02 0.09 0.13 -0.04 1.79 1.95 1lysA1 LYS 97 HG2 0.25 -0.06 -0.10 -0.04 1.46 1.50 1lysA1 LYS 97 HG3 0.12 -0.02 0.02 -0.04 1.46 1.53 1lysA1 LYS 97 HD2 0.18 -0.08 -0.09 -0.04 1.69 1.65 1lysA1 LYS 97 HD3 0.16 0.08 -0.08 -0.04 1.68 1.80 1lysA1 LYS 97 HE2 0.08 0.04 -0.00 -0.04 2.99 3.07 1lysA1 LYS 97 HE3 0.07 -0.05 -0.01 -0.04 2.99 2.97 1lysA1 ILE 98 H -0.25 0.52 -0.07 -0.55 8.25 7.91 1lysA1 ILE 98 HA -0.69 -0.05 0.46 -0.75 4.18 3.15 1lysA1 ILE 98 HB -0.22 0.14 0.20 -0.04 1.89 1.97 1lysA1 ILE 98 HG12 -2.86 -0.08 0.01 -0.04 1.49 -1.49 1lysA1 ILE 98 HG13 -0.89 0.26 0.02 -0.04 1.21 0.55 1lysA1 ILE 98 HG23 -0.87 -0.00 -0.07 -0.04 0.93 -0.05 1lysA1 ILE 98 HD13 -0.73 -0.03 -0.07 -0.04 0.88 -0.00 1lysA1 VAL 99 H 0.17 0.58 -0.11 -0.55 8.24 8.32 1lysA1 VAL 99 HA 0.08 0.20 0.19 -0.75 4.13 3.85 1lysA1 VAL 99 HB 0.26 -0.06 -0.04 -0.04 2.12 2.23 1lysA1 VAL 99 HG13 0.32 -0.00 -0.15 -0.04 0.97 1.10 1lysA1 VAL 99 HG23 0.55 0.09 -0.04 -0.04 0.95 1.50 1lysA1 SER 100 H 0.13 0.37 -0.42 -0.55 8.46 7.99 1lysA1 SER 100 HA 0.08 0.04 0.69 -0.75 4.49 4.55 1lysA1 SER 100 HB2 0.11 0.11 0.06 -0.04 3.95 4.18 1lysA1 SER 100 HB3 0.08 -0.09 0.12 -0.04 3.93 4.00 1lysA1 ASP 101 H 0.05 0.45 -0.28 -0.55 8.40 8.08 1lysA1 ASP 101 HA 0.06 0.15 0.97 -0.75 4.63 5.06 1lysA1 ASP 101 HB2 0.15 -0.00 -0.04 -0.04 2.71 2.78 1lysA1 ASP 101 HB3 0.21 0.10 0.18 -0.04 2.70 3.15 1lysA1 GLY 102 H 0.03 0.52 0.21 -0.55 8.43 8.64 1lysA1 GLY 102 HA2 -0.03 0.07 0.76 -0.51 4.01 4.30 1lysA1 GLY 102 HA3 -0.04 -0.02 0.36 -0.51 4.01 3.79 1lysA1 ASN 103 H -0.01 0.22 0.10 -0.55 8.53 8.29 1lysA1 ASN 103 HA 0.02 0.06 0.31 -0.75 4.76 4.40 1lysA1 ASN 103 HB2 -0.01 -0.03 -0.11 -0.04 2.88 2.68 1lysA1 ASN 103 HB3 0.03 -0.03 0.11 -0.04 2.79 2.86 1lysA1 ASN 103 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 1lysA1 ASN 103 HD22 0.03 -0.02 0.01 -0.04 7.74 7.72 1lysA1 GLY 104 H 0.04 0.26 0.03 -0.55 8.43 8.21 1lysA1 GLY 104 HA2 0.10 0.21 0.46 -0.51 4.01 4.27 1lysA1 GLY 104 HA3 0.12 -0.07 0.37 -0.51 4.01 3.93 1lysA1 MET 105 H -0.71 0.14 0.19 -0.55 8.47 7.54 1lysA1 MET 105 HA -0.15 0.14 0.24 -0.75 4.52 3.99 1lysA1 MET 105 HB2 -2.61 0.02 0.10 -0.04 2.15 -0.38 1lysA1 MET 105 HB3 -2.02 -0.05 0.12 -0.04 2.03 0.04 1lysA1 MET 105 HG2 -1.25 0.04 -0.07 -0.04 2.63 1.31 1lysA1 MET 105 HG3 -2.16 0.04 -0.02 -0.04 2.56 0.38 1lysA1 MET 105 HE3 -1.59 -0.00 -0.14 -0.04 2.10 0.33 1lysA1 ASN 106 H -0.05 0.47 -0.38 -0.55 8.53 8.02 1lysA1 ASN 106 HA 0.34 0.01 0.31 -0.75 4.76 4.67 1lysA1 ASN 106 HB2 0.06 0.25 0.03 -0.04 2.88 3.18 1lysA1 ASN 106 HB3 0.10 -0.04 -0.01 -0.04 2.79 2.80 1lysA1 ASN 106 HD21 0.24 -0.01 -0.00 -0.04 7.03 7.22 1lysA1 ASN 106 HD22 0.19 -0.00 0.02 -0.04 7.74 7.91 1lysA1 ALA 107 H -0.07 0.39 -0.42 -0.55 8.40 7.75 1lysA1 ALA 107 HA -0.15 -0.00 0.32 -0.75 4.34 3.75 1lysA1 ALA 107 HB3 -0.56 0.02 -0.01 -0.04 1.41 0.82 1lysA1 TRP 108 H 0.32 0.48 -0.41 -0.55 7.97 7.82 1lysA1 TRP 108 HA 0.06 0.15 0.81 -0.75 4.62 4.89 1lysA1 TRP 108 HB2 -0.03 0.12 0.19 -0.04 3.23 3.47 1lysA1 TRP 108 HB3 0.06 -0.16 0.04 -0.04 3.23 3.13 1lysA1 TRP 108 HD1 0.03 -0.00 -0.04 -0.04 7.22 7.16 1lysA1 TRP 108 HE1 -0.00 0.36 -0.01 -0.04 10.20 10.51 1lysA1 TRP 108 HE3 -0.37 0.04 -0.00 -0.04 7.59 7.21 1lysA1 TRP 108 HZ2 -0.06 -0.03 -0.04 -0.04 7.44 7.27 1lysA1 TRP 108 HZ3 -0.26 0.05 -0.14 -0.04 7.13 6.75 1lysA1 TRP 108 HH2 -0.04 0.10 0.05 -0.04 7.19 7.27 1lysA1 VAL 109 H 0.15 0.23 0.12 -0.55 8.24 8.20 1lysA1 VAL 109 HA 0.13 0.14 0.23 -0.75 4.13 3.88 1lysA1 VAL 109 HB 0.06 0.01 -0.00 -0.04 2.12 2.15 1lysA1 VAL 109 HG13 0.08 0.03 0.05 -0.04 0.97 1.08 1lysA1 VAL 109 HG23 0.09 0.01 0.01 -0.04 0.95 1.02 1lysA1 ALA 110 H 0.18 0.14 -0.16 -0.55 8.40 8.01 1lysA1 ALA 110 HA 0.02 0.10 0.34 -0.75 4.34 4.05 1lysA1 ALA 110 HB3 0.13 0.04 -0.11 -0.04 1.41 1.44 1lysA1 TRP 111 H 0.33 0.23 -0.30 -0.55 7.97 7.69 1lysA1 TRP 111 HA -0.08 0.02 0.42 -0.75 4.62 4.23 1lysA1 TRP 111 HB2 -0.17 -0.04 0.08 -0.04 3.23 3.06 1lysA1 TRP 111 HB3 0.01 0.28 0.15 -0.04 3.23 3.63 1lysA1 TRP 111 HD1 -0.28 0.09 0.01 -0.04 7.22 7.00 1lysA1 TRP 111 HE1 -0.18 -0.07 -0.06 -0.04 10.20 9.84 1lysA1 TRP 111 HE3 -0.02 0.19 -0.33 -0.04 7.59 7.39 1lysA1 TRP 111 HZ2 0.06 -0.02 -0.03 -0.04 7.44 7.40 1lysA1 TRP 111 HZ3 0.01 0.04 -0.15 -0.04 7.13 6.99 1lysA1 TRP 111 HH2 0.11 0.03 -0.03 -0.04 7.19 7.26 1lysA1 ARG 112 H 0.30 0.57 -0.05 -0.55 8.46 8.73 1lysA1 ARG 112 HA -0.28 -0.04 0.37 -0.75 4.34 3.64 1lysA1 ARG 112 HB2 0.27 -0.08 0.08 -0.04 1.90 2.13 1lysA1 ARG 112 HB3 0.23 0.20 0.13 -0.04 1.80 2.32 1lysA1 ARG 112 HG2 0.09 0.01 -0.01 -0.04 1.67 1.72 1lysA1 ARG 112 HG3 0.04 0.06 -0.12 -0.04 1.67 1.61 1lysA1 ARG 112 HD2 -0.01 -0.03 0.04 -0.04 3.22 3.18 1lysA1 ARG 112 HD3 0.06 -0.03 -0.01 -0.04 3.22 3.20 1lysA1 ASN 113 H -0.07 0.30 -0.36 -0.55 8.53 7.85 1lysA1 ASN 113 HA -0.12 0.18 0.82 -0.75 4.76 4.88 1lysA1 ASN 113 HB2 -0.07 0.01 0.02 -0.04 2.88 2.80 1lysA1 ASN 113 HB3 -0.09 -0.03 -0.05 -0.04 2.79 2.57 1lysA1 ASN 113 HD21 0.01 -0.08 -0.05 -0.04 7.03 6.88 1lysA1 ASN 113 HD22 0.01 0.03 -0.17 -0.04 7.74 7.57 1lysA1 ARG 114 H -0.25 0.36 -0.01 -0.55 8.46 8.02 1lysA1 ARG 114 HA -0.30 0.24 1.02 -0.75 4.34 4.55 1lysA1 ARG 114 HB2 -0.69 0.02 0.01 -0.04 1.90 1.20 1lysA1 ARG 114 HB3 -1.02 -0.05 0.10 -0.04 1.80 0.79 1lysA1 ARG 114 HG2 -0.24 -0.01 0.03 -0.04 1.67 1.41 1lysA1 ARG 114 HG3 -0.51 -0.04 0.01 -0.04 1.67 1.09 1lysA1 ARG 114 HD2 -0.21 0.06 -0.26 -0.04 3.22 2.76 1lysA1 ARG 114 HD3 -0.17 -0.02 -0.06 -0.04 3.22 2.93 1lysA1 CYS 115 H -0.45 0.40 0.16 -0.55 8.50 8.06 1lysA1 CYS 115 HA -0.12 0.17 0.87 -0.75 4.58 4.74 1lysA1 CYS 115 HB2 -0.93 0.06 0.11 -0.04 2.97 2.18 1lysA1 CYS 115 HB3 -0.21 -0.11 -0.03 -0.04 2.97 2.57 1lysA1 LYS 116 H -0.92 0.53 0.13 -0.55 8.42 7.61 1lysA1 LYS 116 HA -0.72 -0.08 0.48 -0.75 4.32 3.24 1lysA1 LYS 116 HB2 -1.59 -0.01 0.06 -0.04 1.87 0.28 1lysA1 LYS 116 HB3 -0.53 0.20 0.12 -0.04 1.79 1.54 1lysA1 LYS 116 HG2 -0.24 0.01 -0.14 -0.04 1.46 1.05 1lysA1 LYS 116 HG3 -0.41 -0.08 0.02 -0.04 1.46 0.95 1lysA1 LYS 116 HD2 -0.19 -0.06 0.03 -0.04 1.69 1.43 1lysA1 LYS 116 HD3 -0.18 0.14 0.05 -0.04 1.68 1.65 1lysA1 LYS 116 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1lysA1 LYS 116 HE3 0.15 -0.05 -0.01 -0.04 2.99 3.04 1lysA1 GLY 117 H -0.13 0.10 0.23 -0.55 8.43 8.08 1lysA1 GLY 117 HA2 -0.04 -0.05 0.33 -0.51 4.01 3.74 1lysA1 GLY 117 HA3 -0.09 0.14 0.42 -0.51 4.01 3.98 1lysA1 THR 118 H -0.08 0.43 -0.33 -0.55 8.28 7.75 1lysA1 THR 118 HA -0.00 0.12 0.69 -0.75 4.39 4.44 1lysA1 THR 118 HB 0.03 0.08 -0.04 -0.04 4.32 4.35 1lysA1 THR 118 HG23 0.06 -0.00 0.02 -0.04 1.22 1.25 1lysA1 ASP 119 H 0.04 0.19 0.10 -0.55 8.40 8.18 1lysA1 ASP 119 HA 0.06 0.10 0.76 -0.75 4.63 4.79 1lysA1 ASP 119 HB2 0.03 0.10 0.11 -0.04 2.71 2.91 1lysA1 ASP 119 HB3 0.02 0.04 0.23 -0.04 2.70 2.95 1lysA1 VAL 120 H 0.14 0.27 0.11 -0.55 8.24 8.20 1lysA1 VAL 120 HA 0.47 0.19 0.47 -0.75 4.13 4.51 1lysA1 VAL 120 HB 0.24 -0.15 -0.30 -0.04 2.12 1.87 1lysA1 VAL 120 HG13 0.18 0.07 -0.13 -0.04 0.97 1.05 1lysA1 VAL 120 HG23 0.16 0.01 -0.03 -0.04 0.95 1.06 1lysA1 GLN 121 H 0.12 0.13 -0.20 -0.55 8.47 7.98 1lysA1 GLN 121 HA 0.13 0.00 0.35 -0.75 4.36 4.09 1lysA1 GLN 121 HB2 0.06 0.01 -0.00 -0.04 2.15 2.18 1lysA1 GLN 121 HB3 0.06 0.07 -0.10 -0.04 2.02 2.00 1lysA1 GLN 121 HG2 0.07 0.02 0.02 -0.04 2.40 2.46 1lysA1 GLN 121 HG3 0.08 -0.06 0.04 -0.04 2.39 2.40 1lysA1 GLN 121 HE21 0.03 0.04 -0.02 -0.04 6.97 6.98 1lysA1 GLN 121 HE22 0.04 0.01 -0.03 -0.04 7.69 7.66 1lysA1 ALA 122 H 0.05 0.24 -0.41 -0.55 8.40 7.74 1lysA1 ALA 122 HA -0.05 0.04 0.29 -0.75 4.34 3.86 1lysA1 ALA 122 HB3 -0.22 0.04 0.05 -0.04 1.41 1.24 1lysA1 TRP 123 H 0.22 0.37 -0.42 -0.55 7.97 7.59 1lysA1 TRP 123 HA 0.07 0.09 0.32 -0.75 4.62 4.34 1lysA1 TRP 123 HB2 0.09 0.12 0.12 -0.04 3.23 3.51 1lysA1 TRP 123 HB3 0.10 -0.06 0.03 -0.04 3.23 3.25 1lysA1 TRP 123 HD1 0.08 -0.02 0.12 -0.04 7.22 7.36 1lysA1 TRP 123 HE1 0.12 0.06 -0.01 -0.04 10.20 10.33 1lysA1 TRP 123 HE3 0.14 -0.04 -0.01 -0.04 7.59 7.64 1lysA1 TRP 123 HZ2 0.34 0.07 -0.01 -0.04 7.44 7.80 1lysA1 TRP 123 HZ3 -0.04 -0.01 -0.01 -0.04 7.13 7.03 1lysA1 TRP 123 HH2 -0.27 0.03 -0.01 -0.04 7.19 6.90 1lysA1 ILE 124 H 0.15 0.54 -0.36 -0.55 8.25 8.04 1lysA1 ILE 124 HA 0.11 0.10 0.67 -0.75 4.18 4.31 1lysA1 ILE 124 HB 0.09 0.09 0.04 -0.04 1.89 2.06 1lysA1 ILE 124 HG12 0.19 0.01 -0.11 -0.04 1.49 1.53 1lysA1 ILE 124 HG13 0.12 -0.11 -0.07 -0.04 1.21 1.12 1lysA1 ILE 124 HG23 0.06 -0.00 0.04 -0.04 0.93 0.99 1lysA1 ILE 124 HD13 0.14 0.03 -0.30 -0.04 0.88 0.72 1lysA1 ARG 125 H 0.03 0.49 -0.20 -0.55 8.46 8.22 1lysA1 ARG 125 HA 0.01 -0.01 0.39 -0.75 4.34 3.97 1lysA1 ARG 125 HB2 -0.04 0.30 0.26 -0.04 1.90 2.37 1lysA1 ARG 125 HB3 -0.03 -0.03 0.05 -0.04 1.80 1.75 1lysA1 ARG 125 HG2 -0.03 -0.00 0.02 -0.04 1.67 1.61 1lysA1 ARG 125 HG3 -0.01 -0.05 0.07 -0.04 1.67 1.65 1lysA1 ARG 125 HD2 -0.04 -0.03 0.04 -0.04 3.22 3.16 1lysA1 ARG 125 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.16 1lysA1 GLY 126 H 0.01 0.13 0.14 -0.55 8.43 8.16 1lysA1 GLY 126 HA2 0.01 -0.01 0.30 -0.51 4.01 3.79 1lysA1 GLY 126 HA3 0.01 0.05 0.10 -0.51 4.01 3.66 1lysA1 CYS 127 H 0.03 0.42 -0.80 -0.55 8.50 7.60 1lysA1 CYS 127 HA 0.02 0.03 0.61 -0.75 4.58 4.48 1lysA1 CYS 127 HB2 0.03 -0.02 -0.10 -0.04 2.97 2.84 1lysA1 CYS 127 HB3 0.02 0.00 -0.03 -0.04 2.97 2.92 1lysA1 ARG 128 H 0.01 0.16 0.14 -0.55 8.46 8.22 1lysA1 ARG 128 HA 0.01 0.10 0.58 -0.75 4.34 4.27 1lysA1 ARG 128 HB2 0.01 -0.02 0.07 -0.04 1.90 1.92 1lysA1 ARG 128 HB3 0.01 0.02 0.08 -0.04 1.80 1.87 1lysA1 ARG 128 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 1lysA1 ARG 128 HG3 0.01 0.05 0.13 -0.04 1.67 1.82 1lysA1 ARG 128 HD2 0.00 0.00 0.04 -0.04 3.22 3.23 1lysA1 ARG 128 HD3 0.00 0.02 0.06 -0.04 3.22 3.26 1lysA1 LEU 129 H 0.02 0.31 -0.01 -0.55 8.37 8.14 1lysA1 LEU 129 HA 0.01 0.22 0.48 -0.75 4.35 4.30 1lysA1 LEU 129 HB2 0.02 0.06 -0.12 -0.04 1.64 1.57 1lysA1 LEU 129 HB3 0.02 -0.00 0.02 -0.04 1.64 1.63 1lysA1 LEU 129 HG 0.02 -0.04 -0.10 -0.04 1.64 1.48 1lysA1 LEU 129 HD13 0.00 0.01 0.05 -0.04 0.93 0.95 1lysA1 LEU 129 HD23 0.02 0.04 -0.27 -0.04 0.89 0.64