============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 6 0.840 10.943 1.707 -15.843 -99.200 -91.000 PHE 8 1.000 17.072 3.090 -6.938 -99.200 -91.000 TYR 21 0.840 22.030 5.477 2.981 -99.200 -91.000 PHE 24 1.000 20.332 1.094 10.195 -99.200 -91.000 TRP 30 1.040 15.848 2.917 13.972 -99.200 -91.000 TRP6 30 1.020 15.581 0.819 12.848 -99.200 -91.000 TRP 32 1.040 17.660 -0.571 16.818 -99.200 -91.000 TRP6 32 1.020 17.898 -2.812 16.006 -99.200 -91.000 HIS 34 0.900 29.076 0.945 15.005 -99.200 -91.000 TYR 39 0.840 18.148 0.383 5.188 -99.200 -91.000 HIS 40 0.900 21.945 1.372 -1.151 -99.200 -91.000 PHE 43 1.000 10.333 6.424 -1.200 -99.200 -91.000 TYR 50 0.840 -7.232 4.227 -15.901 -99.200 -91.000 TRP 52 1.040 3.085 1.991 -13.002 -99.200 -91.000 TRP6 52 1.020 3.998 1.726 -15.201 -99.200 -91.000 TYR 58 0.840 -9.701 0.501 -3.557 -99.200 -91.000 TYR 65 0.840 -13.180 8.596 -5.653 -99.200 -91.000 HIS 68 0.900 -12.761 9.225 -14.612 -99.200 -91.000 TYR 90 0.840 21.823 -6.087 17.102 -99.200 -91.000 TYR 91 0.840 29.116 -2.931 20.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1klaA12 ALA 1 HA -0.24 -0.05 0.20 -0.75 4.34 3.50 1klaA12 ALA 1 HB3 -0.14 -0.03 0.09 -0.04 1.41 1.29 1klaA12 LEU 2 H -0.28 0.14 0.03 -0.55 8.37 7.71 1klaA12 LEU 2 HA 0.03 0.18 0.73 -0.75 4.35 4.54 1klaA12 LEU 2 HB2 -0.17 -0.03 0.19 -0.04 1.64 1.59 1klaA12 LEU 2 HB3 -0.06 0.13 0.17 -0.04 1.64 1.84 1klaA12 LEU 2 HG -0.65 -0.08 0.02 -0.04 1.64 0.88 1klaA12 LEU 2 HD13 -0.59 0.04 -0.09 -0.04 0.93 0.25 1klaA12 LEU 2 HD23 -0.79 0.05 -0.19 -0.04 0.89 -0.07 1klaA12 ASP 3 H 0.06 0.36 -0.16 -0.55 8.40 8.11 1klaA12 ASP 3 HA -0.03 0.18 0.98 -0.75 4.63 5.00 1klaA12 ASP 3 HB2 -0.04 -0.03 0.21 -0.04 2.71 2.81 1klaA12 ASP 3 HB3 -0.04 0.12 0.07 -0.04 2.70 2.80 1klaA12 THR 4 H -0.10 0.38 0.10 -0.55 8.28 8.11 1klaA12 THR 4 HA -0.26 0.20 0.44 -0.75 4.39 4.02 1klaA12 THR 4 HB -0.70 0.03 0.06 -0.04 4.32 3.67 1klaA12 THR 4 HG23 -0.12 0.06 -0.18 -0.04 1.22 0.93 1klaA12 ASN 5 H -0.05 -0.08 -0.61 -0.55 8.53 7.25 1klaA12 ASN 5 HA -0.04 0.26 0.78 -0.75 4.76 5.01 1klaA12 ASN 5 HB2 -0.03 0.01 0.01 -0.04 2.88 2.83 1klaA12 ASN 5 HB3 0.03 -0.05 0.07 -0.04 2.79 2.80 1klaA12 ASN 5 HD21 -0.02 -0.00 -0.02 -0.04 7.03 6.95 1klaA12 ASN 5 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 1klaA12 TYR 6 H 0.14 0.02 0.04 -0.55 8.29 7.94 1klaA12 TYR 6 HA 0.05 0.12 0.51 -0.75 4.56 4.48 1klaA12 TYR 6 HB2 0.01 -0.04 0.14 -0.04 3.06 3.13 1klaA12 TYR 6 HB3 0.01 0.11 0.24 -0.04 2.98 3.29 1klaA12 TYR 6 HD2 0.07 0.01 -0.01 -0.04 7.15 7.18 1klaA12 TYR 6 HE2 0.20 -0.03 -0.04 -0.04 6.85 6.94 1klaA12 CYS 7 H 0.11 0.15 -0.21 -0.55 8.50 8.00 1klaA12 CYS 7 HA -0.08 0.10 0.48 -0.75 4.58 4.34 1klaA12 CYS 7 HB2 0.12 0.15 0.17 -0.04 2.97 3.37 1klaA12 CYS 7 HB3 0.21 0.31 -0.04 -0.04 2.97 3.41 1klaA12 PHE 8 H 0.21 0.04 -0.68 -0.55 8.34 7.37 1klaA12 PHE 8 HA -0.02 0.10 0.51 -0.75 4.62 4.46 1klaA12 PHE 8 HB2 -0.00 0.16 0.09 -0.04 3.15 3.36 1klaA12 PHE 8 HB3 -0.01 -0.06 0.16 -0.04 3.06 3.11 1klaA12 PHE 8 HD2 0.01 -0.03 -0.22 -0.04 7.28 7.01 1klaA12 PHE 8 HE2 0.08 -0.02 -0.24 -0.04 7.38 7.16 1klaA12 PHE 8 HZ 0.09 -0.18 -0.03 -0.04 7.32 7.16 1klaA12 SER 9 H -0.04 0.12 -0.95 -0.55 8.46 7.05 1klaA12 SER 9 HA -0.00 0.12 0.82 -0.75 4.49 4.67 1klaA12 SER 9 HB2 -0.02 0.03 0.03 -0.04 3.95 3.96 1klaA12 SER 9 HB3 -0.18 0.06 0.12 -0.04 3.93 3.89 1klaA12 SER 10 H -0.20 0.20 0.03 -0.55 8.46 7.94 1klaA12 SER 10 HA -0.06 0.17 0.80 -0.75 4.49 4.64 1klaA12 SER 10 HB2 -0.05 -0.11 0.19 -0.04 3.95 3.94 1klaA12 SER 10 HB3 -0.08 -0.02 -0.10 -0.04 3.93 3.69 1klaA12 THR 11 H -0.05 0.06 0.15 -0.55 8.28 7.88 1klaA12 THR 11 HA -0.04 0.26 0.87 -0.75 4.39 4.73 1klaA12 THR 11 HB -0.03 0.04 0.05 -0.04 4.32 4.33 1klaA12 THR 11 HG23 -0.03 -0.01 0.03 -0.04 1.22 1.17 1klaA12 GLU 12 H -0.02 0.28 0.21 -0.55 8.60 8.52 1klaA12 GLU 12 HA -0.04 0.08 0.50 -0.75 4.29 4.07 1klaA12 GLU 12 HB2 0.05 0.06 -0.41 -0.04 2.09 1.75 1klaA12 GLU 12 HB3 0.04 -0.02 -0.09 -0.04 1.99 1.88 1klaA12 GLU 12 HG2 0.04 0.13 0.17 -0.04 2.34 2.64 1klaA12 GLU 12 HG3 0.29 0.04 -0.07 -0.04 2.34 2.57 1klaA12 LYS 13 H -0.14 0.13 0.10 -0.55 8.42 7.96 1klaA12 LYS 13 HA -0.06 0.23 0.88 -0.75 4.32 4.62 1klaA12 LYS 13 HB2 -0.09 -0.03 -0.09 -0.04 1.87 1.63 1klaA12 LYS 13 HB3 -0.13 -0.01 0.06 -0.04 1.79 1.67 1klaA12 LYS 13 HG2 -0.05 0.03 0.18 -0.04 1.46 1.58 1klaA12 LYS 13 HG3 -0.05 -0.00 0.04 -0.04 1.46 1.41 1klaA12 LYS 13 HD2 -0.08 -0.01 0.03 -0.04 1.69 1.58 1klaA12 LYS 13 HD3 -0.08 -0.01 0.11 -0.04 1.68 1.65 1klaA12 LYS 13 HE2 -0.04 0.00 0.03 -0.04 2.99 2.94 1klaA12 LYS 13 HE3 -0.05 0.00 0.02 -0.04 2.99 2.93 1klaA12 ASN 14 H -0.10 0.06 -0.06 -0.55 8.53 7.89 1klaA12 ASN 14 HA -0.08 0.22 0.74 -0.75 4.76 4.89 1klaA12 ASN 14 HB2 -0.78 0.00 -0.07 -0.04 2.88 2.00 1klaA12 ASN 14 HB3 -0.29 -0.03 0.12 -0.04 2.79 2.55 1klaA12 ASN 14 HD21 -0.40 -0.23 -0.17 -0.04 7.03 6.18 1klaA12 ASN 14 HD22 -0.36 0.06 -0.19 -0.04 7.74 7.22 1klaA12 CYS 15 H 0.24 0.18 0.16 -0.55 8.50 8.52 1klaA12 CYS 15 HA 0.10 0.16 0.33 -0.75 4.58 4.41 1klaA12 CYS 15 HB2 0.15 0.02 0.13 -0.04 2.97 3.24 1klaA12 CYS 15 HB3 0.42 -0.06 0.20 -0.04 2.97 3.48 1klaA12 CYS 16 H 0.06 0.57 0.45 -0.55 8.50 9.02 1klaA12 CYS 16 HA 0.19 0.05 0.84 -0.75 4.58 4.91 1klaA12 CYS 16 HB2 0.28 -0.06 -0.19 -0.04 2.97 2.96 1klaA12 CYS 16 HB3 0.09 0.06 0.04 -0.04 2.97 3.12 1klaA12 VAL 17 H 0.05 0.09 -0.04 -0.55 8.24 7.79 1klaA12 VAL 17 HA -0.09 0.18 0.63 -0.75 4.13 4.10 1klaA12 VAL 17 HB 0.00 -0.12 -0.07 -0.04 2.12 1.89 1klaA12 VAL 17 HG13 0.03 -0.06 -0.41 -0.04 0.97 0.48 1klaA12 VAL 17 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.83 1klaA12 ARG 18 H -0.34 0.12 0.10 -0.55 8.46 7.78 1klaA12 ARG 18 HA 0.18 0.18 0.68 -0.75 4.34 4.63 1klaA12 ARG 18 HB2 -0.42 -0.06 -0.03 -0.04 1.90 1.35 1klaA12 ARG 18 HB3 0.40 0.06 -0.04 -0.04 1.80 2.18 1klaA12 ARG 18 HG2 0.04 -0.04 -0.01 -0.04 1.67 1.62 1klaA12 ARG 18 HG3 0.05 0.03 0.01 -0.04 1.67 1.71 1klaA12 ARG 18 HD2 -0.01 0.04 -0.30 -0.04 3.22 2.91 1klaA12 ARG 18 HD3 -0.22 -0.11 0.07 -0.04 3.22 2.92 1klaA12 GLN 19 H 0.11 0.15 0.09 -0.55 8.47 8.27 1klaA12 GLN 19 HA 0.52 0.01 0.39 -0.75 4.36 4.53 1klaA12 GLN 19 HB2 -0.06 -0.08 0.08 -0.04 2.15 2.05 1klaA12 GLN 19 HB3 -0.58 0.09 0.12 -0.04 2.02 1.61 1klaA12 GLN 19 HG2 0.03 -0.01 0.08 -0.04 2.40 2.45 1klaA12 GLN 19 HG3 -0.06 -0.04 -0.11 -0.04 2.39 2.14 1klaA12 GLN 19 HE21 -0.20 -0.04 0.01 -0.04 6.97 6.69 1klaA12 GLN 19 HE22 -0.19 0.04 0.00 -0.04 7.69 7.51 1klaA12 LEU 20 H 0.15 0.04 0.10 -0.55 8.37 8.11 1klaA12 LEU 20 HA -0.27 0.23 0.59 -0.75 4.35 4.14 1klaA12 LEU 20 HB2 -0.51 0.11 -0.53 -0.04 1.64 0.67 1klaA12 LEU 20 HB3 -0.14 -0.06 -0.08 -0.04 1.64 1.32 1klaA12 LEU 20 HG -0.37 -0.08 0.01 -0.04 1.64 1.16 1klaA12 LEU 20 HD13 -0.63 0.04 -0.05 -0.04 0.93 0.25 1klaA12 LEU 20 HD23 -0.54 0.08 -0.16 -0.04 0.89 0.22 1klaA12 TYR 21 H 0.00 0.10 0.03 -0.55 8.29 7.87 1klaA12 TYR 21 HA -0.43 0.07 0.69 -0.75 4.56 4.14 1klaA12 TYR 21 HB2 -0.28 -0.02 0.11 -0.04 3.06 2.84 1klaA12 TYR 21 HB3 -0.20 0.01 0.08 -0.04 2.98 2.83 1klaA12 TYR 21 HD2 -0.48 -0.03 -0.42 -0.04 7.15 6.19 1klaA12 TYR 21 HE2 -0.17 -0.03 -0.24 -0.04 6.85 6.37 1klaA12 ILE 22 H -1.30 0.37 0.42 -0.55 8.25 7.19 1klaA12 ILE 22 HA -0.25 0.19 0.97 -0.75 4.18 4.34 1klaA12 ILE 22 HB -0.56 -0.04 0.20 -0.04 1.89 1.45 1klaA12 ILE 22 HG12 -0.34 0.09 -0.20 -0.04 1.49 1.00 1klaA12 ILE 22 HG13 -0.58 0.06 0.04 -0.04 1.21 0.69 1klaA12 ILE 22 HG23 -0.36 -0.01 -0.14 -0.04 0.93 0.38 1klaA12 ILE 22 HD13 -0.26 0.01 -0.02 -0.04 0.88 0.56 1klaA12 ASP 23 H -0.02 0.23 0.06 -0.55 8.40 8.13 1klaA12 ASP 23 HA 0.09 0.14 0.73 -0.75 4.63 4.84 1klaA12 ASP 23 HB2 0.26 0.06 0.07 -0.04 2.71 3.06 1klaA12 ASP 23 HB3 0.07 -0.09 0.26 -0.04 2.70 2.91 1klaA12 PHE 24 H -0.27 0.35 0.34 -0.55 8.34 8.21 1klaA12 PHE 24 HA -0.21 -0.04 0.32 -0.75 4.62 3.93 1klaA12 PHE 24 HB2 -0.01 0.26 0.11 -0.04 3.15 3.47 1klaA12 PHE 24 HB3 0.05 0.09 -0.06 -0.04 3.06 3.10 1klaA12 PHE 24 HD2 0.01 0.05 -0.25 -0.04 7.28 7.05 1klaA12 PHE 24 HE2 0.01 0.01 -0.12 -0.04 7.38 7.24 1klaA12 PHE 24 HZ -0.30 -0.02 -0.12 -0.04 7.32 6.84 1klaA12 ARG 25 H 0.19 0.16 -0.20 -0.55 8.46 8.05 1klaA12 ARG 25 HA 0.16 0.02 0.54 -0.75 4.34 4.31 1klaA12 ARG 25 HB2 0.10 -0.08 0.11 -0.04 1.90 1.99 1klaA12 ARG 25 HB3 0.09 0.01 -0.00 -0.04 1.80 1.86 1klaA12 ARG 25 HG2 0.15 0.24 -0.12 -0.04 1.67 1.90 1klaA12 ARG 25 HG3 0.12 0.02 0.04 -0.04 1.67 1.81 1klaA12 ARG 25 HD2 0.08 -0.08 0.02 -0.04 3.22 3.20 1klaA12 ARG 25 HD3 0.09 -0.01 -0.01 -0.04 3.22 3.25 1klaA12 LYS 26 H 0.07 0.09 0.12 -0.55 8.42 8.15 1klaA12 LYS 26 HA 0.03 0.07 0.44 -0.75 4.32 4.11 1klaA12 LYS 26 HB2 0.04 -0.05 0.20 -0.04 1.87 2.01 1klaA12 LYS 26 HB3 0.02 -0.09 0.09 -0.04 1.79 1.77 1klaA12 LYS 26 HG2 0.00 0.04 -0.01 -0.04 1.46 1.45 1klaA12 LYS 26 HG3 0.01 0.01 0.07 -0.04 1.46 1.52 1klaA12 LYS 26 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 1klaA12 LYS 26 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 1klaA12 LYS 26 HE2 -0.01 0.02 0.01 -0.04 2.99 2.98 1klaA12 LYS 26 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 1klaA12 ASP 27 H -0.03 0.29 -0.13 -0.55 8.40 7.98 1klaA12 ASP 27 HA -0.04 0.17 0.64 -0.75 4.63 4.65 1klaA12 ASP 27 HB2 -0.14 -0.18 0.00 -0.04 2.71 2.35 1klaA12 ASP 27 HB3 -0.15 0.08 -0.08 -0.04 2.70 2.52 1klaA12 LEU 28 H -0.15 0.07 -0.12 -0.55 8.37 7.61 1klaA12 LEU 28 HA -0.01 0.15 0.61 -0.75 4.35 4.35 1klaA12 LEU 28 HB2 -0.62 0.04 0.12 -0.04 1.64 1.14 1klaA12 LEU 28 HB3 -0.38 -0.01 0.11 -0.04 1.64 1.32 1klaA12 LEU 28 HG -0.40 -0.12 -0.06 -0.04 1.64 1.02 1klaA12 LEU 28 HD13 -1.20 0.00 -0.01 -0.04 0.93 -0.32 1klaA12 LEU 28 HD23 -0.13 0.03 -0.06 -0.04 0.89 0.68 1klaA12 GLY 29 H 0.06 0.05 -0.32 -0.55 8.43 7.67 1klaA12 GLY 29 HA2 0.14 0.09 0.49 -0.51 4.01 4.22 1klaA12 GLY 29 HA3 0.16 0.00 0.36 -0.51 4.01 4.01 1klaA12 TRP 30 H 0.38 0.19 -0.62 -0.55 7.97 7.38 1klaA12 TRP 30 HA 0.25 -0.04 0.31 -0.75 4.62 4.38 1klaA12 TRP 30 HB2 0.31 0.00 0.01 -0.04 3.23 3.52 1klaA12 TRP 30 HB3 -0.01 -0.10 -0.09 -0.04 3.23 2.99 1klaA12 TRP 30 HD1 0.21 0.20 -0.08 -0.04 7.22 7.52 1klaA12 TRP 30 HE1 0.17 0.03 0.01 -0.04 10.20 10.37 1klaA12 TRP 30 HE3 0.27 -0.01 -0.08 -0.04 7.59 7.72 1klaA12 TRP 30 HZ2 0.18 0.02 -0.01 -0.04 7.44 7.59 1klaA12 TRP 30 HZ3 0.57 -0.01 -0.05 -0.04 7.13 7.60 1klaA12 TRP 30 HH2 0.28 0.02 -0.02 -0.04 7.19 7.43 1klaA12 LYS 31 H 0.27 0.08 0.25 -0.55 8.42 8.47 1klaA12 LYS 31 HA 0.12 0.24 0.79 -0.75 4.32 4.71 1klaA12 LYS 31 HB2 0.14 -0.04 0.16 -0.04 1.87 2.09 1klaA12 LYS 31 HB3 0.10 -0.04 0.08 -0.04 1.79 1.89 1klaA12 LYS 31 HG2 0.10 0.02 0.04 -0.04 1.46 1.58 1klaA12 LYS 31 HG3 0.13 0.19 0.04 -0.04 1.46 1.77 1klaA12 LYS 31 HD2 0.07 -0.02 0.03 -0.04 1.69 1.74 1klaA12 LYS 31 HD3 0.07 -0.04 0.04 -0.04 1.68 1.70 1klaA12 LYS 31 HE2 0.05 -0.04 0.02 -0.04 2.99 2.98 1klaA12 LYS 31 HE3 0.05 -0.03 0.02 -0.04 2.99 3.00 1klaA12 TRP 32 H 0.29 0.02 -0.01 -0.55 7.97 7.72 1klaA12 TRP 32 HA -0.02 0.17 0.61 -0.75 4.62 4.62 1klaA12 TRP 32 HB2 -0.20 0.01 0.15 -0.04 3.23 3.15 1klaA12 TRP 32 HB3 -0.20 -0.01 0.09 -0.04 3.23 3.07 1klaA12 TRP 32 HD1 -0.57 -0.08 0.03 -0.04 7.22 6.56 1klaA12 TRP 32 HE1 -2.73 0.03 -0.06 -0.04 10.20 7.40 1klaA12 TRP 32 HE3 -0.61 -0.01 0.04 -0.04 7.59 6.97 1klaA12 TRP 32 HZ2 -0.34 0.03 -0.06 -0.04 7.44 7.03 1klaA12 TRP 32 HZ3 -1.11 -0.03 -0.04 -0.04 7.13 5.91 1klaA12 TRP 32 HH2 -0.21 -0.04 -0.04 -0.04 7.19 6.87 1klaA12 ILE 33 H -0.29 0.19 -0.77 -0.55 8.25 6.83 1klaA12 ILE 33 HA -0.49 0.06 0.78 -0.75 4.18 3.78 1klaA12 ILE 33 HB -0.84 -0.03 -0.14 -0.04 1.89 0.83 1klaA12 ILE 33 HG12 -1.50 -0.03 -0.08 -0.04 1.49 -0.15 1klaA12 ILE 33 HG13 -4.09 -0.05 -0.52 -0.04 1.21 -3.48 1klaA12 ILE 33 HG23 -1.16 0.01 -0.33 -0.04 0.93 -0.60 1klaA12 ILE 33 HD13 -0.67 -0.00 -0.11 -0.04 0.88 0.06 1klaA12 HIS 34 H -0.04 0.33 0.21 -0.55 8.41 8.36 1klaA12 HIS 34 HA -0.05 0.15 0.75 -0.75 4.63 4.72 1klaA12 HIS 34 HB2 0.10 -0.05 0.01 -0.04 3.26 3.28 1klaA12 HIS 34 HB3 0.06 0.29 0.26 -0.04 3.20 3.76 1klaA12 HIS 34 HD2 0.07 -0.01 -0.09 -0.04 6.97 6.90 1klaA12 HIS 34 HE1 0.01 -0.03 -0.04 -0.04 7.75 7.65 1klaA12 GLU 35 H -0.14 0.39 0.30 -0.55 8.60 8.61 1klaA12 GLU 35 HA -0.27 0.08 0.70 -0.75 4.29 4.04 1klaA12 GLU 35 HB2 -0.11 -0.00 0.03 -0.04 2.09 1.97 1klaA12 GLU 35 HB3 -0.11 0.04 -0.02 -0.04 1.99 1.86 1klaA12 GLU 35 HG2 -0.25 -0.10 0.04 -0.04 2.34 1.99 1klaA12 GLU 35 HG3 -1.04 0.05 -0.30 -0.04 2.34 1.00 1klaA12 PRO 36 HA -0.06 0.04 0.40 -0.51 4.44 4.31 1klaA12 PRO 36 HB2 0.13 -0.08 0.12 -0.04 2.28 2.42 1klaA12 PRO 36 HB3 0.06 0.02 0.16 -0.04 2.02 2.22 1klaA12 PRO 36 HG2 0.25 0.29 0.14 -0.04 2.03 2.66 1klaA12 PRO 36 HG3 0.11 0.05 0.16 -0.04 2.03 2.31 1klaA12 PRO 36 HD2 0.06 0.01 0.18 -0.04 3.68 3.90 1klaA12 PRO 36 HD3 -0.00 0.43 0.46 -0.04 3.65 4.50 1klaA12 LYS 37 H 0.04 0.11 0.17 -0.55 8.42 8.18 1klaA12 LYS 37 HA 0.07 0.17 0.42 -0.75 4.32 4.23 1klaA12 LYS 37 HB2 0.10 -0.05 0.17 -0.04 1.87 2.05 1klaA12 LYS 37 HB3 0.12 -0.04 0.01 -0.04 1.79 1.84 1klaA12 LYS 37 HG2 0.04 -0.01 0.07 -0.04 1.46 1.53 1klaA12 LYS 37 HG3 -0.01 0.11 0.12 -0.04 1.46 1.64 1klaA12 LYS 37 HD2 0.03 -0.04 0.09 -0.04 1.69 1.73 1klaA12 LYS 37 HD3 0.03 0.00 0.04 -0.04 1.68 1.71 1klaA12 LYS 37 HE2 0.01 0.02 0.03 -0.04 2.99 3.01 1klaA12 LYS 37 HE3 -0.06 0.03 0.04 -0.04 2.99 2.96 1klaA12 GLY 38 H 0.22 0.07 -0.28 -0.55 8.43 7.90 1klaA12 GLY 38 HA2 -0.06 0.02 0.65 -0.51 4.01 4.11 1klaA12 GLY 38 HA3 -0.06 -0.07 0.39 -0.51 4.01 3.75 1klaA12 TYR 39 H -1.39 0.25 0.25 -0.55 8.29 6.85 1klaA12 TYR 39 HA -0.17 0.06 0.38 -0.75 4.56 4.08 1klaA12 TYR 39 HB2 -0.03 -0.03 0.14 -0.04 3.06 3.09 1klaA12 TYR 39 HB3 -0.08 0.30 -0.15 -0.04 2.98 3.02 1klaA12 TYR 39 HD2 -0.45 -0.04 -0.20 -0.04 7.15 6.42 1klaA12 TYR 39 HE2 -0.48 0.16 0.08 -0.04 6.85 6.57 1klaA12 HIS 40 H 0.18 0.24 0.08 -0.55 8.41 8.37 1klaA12 HIS 40 HA -0.25 0.02 0.75 -0.75 4.63 4.39 1klaA12 HIS 40 HB2 0.01 0.07 0.21 -0.04 3.26 3.52 1klaA12 HIS 40 HB3 0.04 0.01 0.10 -0.04 3.20 3.31 1klaA12 HIS 40 HD2 0.21 -0.00 0.01 -0.04 6.97 7.14 1klaA12 HIS 40 HE1 0.14 0.02 -0.03 -0.04 7.75 7.84 1klaA12 ALA 41 H -1.15 0.22 -0.06 -0.55 8.40 6.85 1klaA12 ALA 41 HA -0.07 0.12 0.45 -0.75 4.34 4.08 1klaA12 ALA 41 HB3 -0.52 0.03 0.09 -0.04 1.41 0.97 1klaA12 ASN 42 H -0.14 -0.14 -0.38 -0.55 8.53 7.33 1klaA12 ASN 42 HA 0.24 -0.07 0.27 -0.75 4.76 4.44 1klaA12 ASN 42 HB2 0.06 0.18 -0.40 -0.04 2.88 2.68 1klaA12 ASN 42 HB3 0.12 -0.05 0.04 -0.04 2.79 2.86 1klaA12 ASN 42 HD21 -0.01 0.01 -0.16 -0.04 7.03 6.83 1klaA12 ASN 42 HD22 -0.44 -0.02 -0.09 -0.04 7.74 7.15 1klaA12 PHE 43 H 0.39 0.32 0.12 -0.55 8.34 8.62 1klaA12 PHE 43 HA 0.02 0.07 0.25 -0.75 4.62 4.20 1klaA12 PHE 43 HB2 0.02 -0.06 0.14 -0.04 3.15 3.20 1klaA12 PHE 43 HB3 -0.00 0.30 -0.15 -0.04 3.06 3.16 1klaA12 PHE 43 HD2 0.03 0.03 -0.23 -0.04 7.28 7.08 1klaA12 PHE 43 HE2 0.03 -0.03 -0.36 -0.04 7.38 6.97 1klaA12 PHE 43 HZ 0.01 -0.02 -0.14 -0.04 7.32 7.13 1klaA12 CYS 44 H -0.11 0.28 0.09 -0.55 8.50 8.21 1klaA12 CYS 44 HA -0.37 0.08 0.75 -0.75 4.58 4.29 1klaA12 CYS 44 HB2 -0.07 0.17 -0.39 -0.04 2.97 2.64 1klaA12 CYS 44 HB3 -0.07 -0.02 -0.24 -0.04 2.97 2.60 1klaA12 LEU 45 H -0.27 0.35 0.14 -0.55 8.37 8.05 1klaA12 LEU 45 HA -0.10 0.19 0.78 -0.75 4.35 4.46 1klaA12 LEU 45 HB2 -0.21 0.02 -0.02 -0.04 1.64 1.39 1klaA12 LEU 45 HB3 -0.05 -0.06 0.07 -0.04 1.64 1.56 1klaA12 LEU 45 HG -0.89 -0.10 -0.51 -0.04 1.64 0.11 1klaA12 LEU 45 HD13 0.30 -0.00 -0.07 -0.04 0.93 1.12 1klaA12 LEU 45 HD23 0.07 0.06 0.09 -0.04 0.89 1.06 1klaA12 GLY 46 H -0.02 0.06 0.05 -0.55 8.43 7.98 1klaA12 GLY 46 HA2 -0.01 0.01 0.28 -0.51 4.01 3.78 1klaA12 GLY 46 HA3 -0.02 0.20 0.38 -0.51 4.01 4.06 1klaA12 PRO 47 HA 0.02 0.16 0.35 -0.51 4.44 4.47 1klaA12 PRO 47 HB2 0.00 -0.06 0.13 -0.04 2.28 2.31 1klaA12 PRO 47 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 1klaA12 PRO 47 HG2 -0.05 0.04 0.05 -0.04 2.03 2.04 1klaA12 PRO 47 HG3 -0.02 0.03 0.08 -0.04 2.03 2.09 1klaA12 PRO 47 HD2 -0.04 0.45 0.20 -0.04 3.68 4.24 1klaA12 PRO 47 HD3 -0.02 0.06 0.17 -0.04 3.65 3.82 1klaA12 CYS 48 H 0.02 0.20 0.12 -0.55 8.50 8.30 1klaA12 CYS 48 HA 0.09 0.07 0.84 -0.75 4.58 4.83 1klaA12 CYS 48 HB2 0.06 -0.09 -0.19 -0.04 2.97 2.71 1klaA12 CYS 48 HB3 0.04 0.03 0.16 -0.04 2.97 3.15 1klaA12 PRO 49 HA -0.07 0.20 0.48 -0.51 4.44 4.54 1klaA12 PRO 49 HB2 -0.51 -0.13 0.15 -0.04 2.28 1.75 1klaA12 PRO 49 HB3 -0.32 0.13 0.09 -0.04 2.02 1.88 1klaA12 PRO 49 HG2 -0.06 -0.08 -0.05 -0.04 2.03 1.79 1klaA12 PRO 49 HG3 -0.32 0.11 0.00 -0.04 2.03 1.78 1klaA12 PRO 49 HD2 0.17 0.13 0.20 -0.04 3.68 4.14 1klaA12 PRO 49 HD3 -0.10 0.19 0.07 -0.04 3.65 3.77 1klaA12 TYR 50 H -1.13 0.18 0.08 -0.55 8.29 6.88 1klaA12 TYR 50 HA 0.04 0.24 0.76 -0.75 4.56 4.84 1klaA12 TYR 50 HB2 0.03 0.01 0.21 -0.04 3.06 3.27 1klaA12 TYR 50 HB3 0.03 0.08 0.17 -0.04 2.98 3.22 1klaA12 TYR 50 HD2 0.03 0.01 -0.10 -0.04 7.15 7.05 1klaA12 TYR 50 HE2 0.01 0.05 -0.07 -0.04 6.85 6.80 1klaA12 ILE 51 H 0.01 0.01 -0.48 -0.55 8.25 7.24 1klaA12 ILE 51 HA 0.10 0.16 0.53 -0.75 4.18 4.21 1klaA12 ILE 51 HB 0.11 0.01 0.15 -0.04 1.89 2.12 1klaA12 ILE 51 HG12 -0.21 -0.08 -0.16 -0.04 1.49 1.01 1klaA12 ILE 51 HG13 0.03 0.02 -0.25 -0.04 1.21 0.97 1klaA12 ILE 51 HG23 0.07 -0.01 -0.24 -0.04 0.93 0.71 1klaA12 ILE 51 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.80 1klaA12 TRP 52 H 0.21 0.12 -0.23 -0.55 7.97 7.52 1klaA12 TRP 52 HA -0.05 0.22 0.87 -0.75 4.62 4.91 1klaA12 TRP 52 HB2 -0.07 -0.11 0.02 -0.04 3.23 3.03 1klaA12 TRP 52 HB3 -0.04 0.05 0.21 -0.04 3.23 3.40 1klaA12 TRP 52 HD1 -0.02 -0.07 0.07 -0.04 7.22 7.15 1klaA12 TRP 52 HE1 0.02 0.16 -0.26 -0.04 10.20 10.07 1klaA12 TRP 52 HE3 -0.06 0.13 -0.06 -0.04 7.59 7.56 1klaA12 TRP 52 HZ2 0.10 0.03 -0.10 -0.04 7.44 7.42 1klaA12 TRP 52 HZ3 -0.06 -0.00 -0.01 -0.04 7.13 7.02 1klaA12 TRP 52 HH2 -0.08 0.01 -0.04 -0.04 7.19 7.04 1klaA12 SER 53 H -0.18 0.23 -0.13 -0.55 8.46 7.84 1klaA12 SER 53 HA -0.13 0.01 0.29 -0.75 4.49 3.90 1klaA12 SER 53 HB2 -0.32 0.10 -0.21 -0.04 3.95 3.49 1klaA12 SER 53 HB3 -0.17 -0.03 0.08 -0.04 3.93 3.78 1klaA12 LEU 54 H -0.02 0.10 -0.11 -0.55 8.37 7.80 1klaA12 LEU 54 HA 0.01 0.18 0.85 -0.75 4.35 4.65 1klaA12 LEU 54 HB2 0.03 -0.01 -0.03 -0.04 1.64 1.58 1klaA12 LEU 54 HB3 0.03 0.03 -0.09 -0.04 1.64 1.57 1klaA12 LEU 54 HG 0.07 -0.17 -0.60 -0.04 1.64 0.89 1klaA12 LEU 54 HD13 0.09 0.01 -0.33 -0.04 0.93 0.66 1klaA12 LEU 54 HD23 0.06 0.05 -0.16 -0.04 0.89 0.80 1klaA12 ASP 55 H 0.01 0.20 0.21 -0.55 8.40 8.27 1klaA12 ASP 55 HA 0.00 0.18 0.80 -0.75 4.63 4.86 1klaA12 ASP 55 HB2 0.02 -0.00 0.09 -0.04 2.71 2.78 1klaA12 ASP 55 HB3 0.00 0.01 0.03 -0.04 2.70 2.70 1klaA12 THR 56 H 0.03 0.13 0.20 -0.55 8.28 8.09 1klaA12 THR 56 HA 0.04 0.21 0.77 -0.75 4.39 4.66 1klaA12 THR 56 HB 0.09 -0.02 0.16 -0.04 4.32 4.50 1klaA12 THR 56 HG23 0.06 0.06 0.04 -0.04 1.22 1.34 1klaA12 GLN 57 H 0.06 0.21 0.19 -0.55 8.47 8.38 1klaA12 GLN 57 HA 0.04 0.18 0.52 -0.75 4.36 4.34 1klaA12 GLN 57 HB2 0.04 0.06 0.15 -0.04 2.15 2.36 1klaA12 GLN 57 HB3 0.06 0.01 0.06 -0.04 2.02 2.11 1klaA12 GLN 57 HG2 0.04 -0.04 0.03 -0.04 2.40 2.39 1klaA12 GLN 57 HG3 0.03 0.04 0.08 -0.04 2.39 2.50 1klaA12 GLN 57 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.93 1klaA12 GLN 57 HE22 0.02 0.03 0.00 -0.04 7.69 7.70 1klaA12 TYR 58 H 0.16 0.12 -0.06 -0.55 8.29 7.96 1klaA12 TYR 58 HA 0.01 0.06 0.45 -0.75 4.56 4.33 1klaA12 TYR 58 HB2 -0.00 0.03 0.11 -0.04 3.06 3.16 1klaA12 TYR 58 HB3 0.01 0.02 0.07 -0.04 2.98 3.04 1klaA12 TYR 58 HD2 -0.01 0.02 -0.00 -0.04 7.15 7.12 1klaA12 TYR 58 HE2 -0.04 0.04 -0.00 -0.04 6.85 6.81 1klaA12 SER 59 H -0.01 0.17 -0.94 -0.55 8.46 7.13 1klaA12 SER 59 HA -0.31 0.12 0.51 -0.75 4.49 4.05 1klaA12 SER 59 HB2 -0.02 0.05 0.08 -0.04 3.95 4.02 1klaA12 SER 59 HB3 -0.01 0.01 0.10 -0.04 3.93 3.98 1klaA12 LYS 60 H -0.02 0.32 -0.18 -0.55 8.42 7.98 1klaA12 LYS 60 HA 0.10 0.17 0.61 -0.75 4.32 4.45 1klaA12 LYS 60 HB2 0.05 -0.00 0.07 -0.04 1.87 1.95 1klaA12 LYS 60 HB3 0.06 0.02 0.07 -0.04 1.79 1.89 1klaA12 LYS 60 HG2 0.03 -0.03 0.21 -0.04 1.46 1.62 1klaA12 LYS 60 HG3 0.01 -0.07 0.18 -0.04 1.46 1.53 1klaA12 LYS 60 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.62 1klaA12 LYS 60 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.62 1klaA12 LYS 60 HE2 0.03 0.00 0.04 -0.04 2.99 3.02 1klaA12 LYS 60 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 1klaA12 VAL 61 H -0.05 0.21 -0.15 -0.55 8.24 7.71 1klaA12 VAL 61 HA -0.01 0.11 0.50 -0.75 4.13 3.98 1klaA12 VAL 61 HB 0.03 -0.02 0.19 -0.04 2.12 2.28 1klaA12 VAL 61 HG13 0.06 0.00 -0.11 -0.04 0.97 0.89 1klaA12 VAL 61 HG23 0.03 0.01 -0.00 -0.04 0.95 0.94 1klaA12 LEU 62 H -0.24 0.33 0.02 -0.55 8.37 7.94 1klaA12 LEU 62 HA 0.08 0.00 0.32 -0.75 4.35 4.00 1klaA12 LEU 62 HB2 -0.13 -0.03 0.11 -0.04 1.64 1.55 1klaA12 LEU 62 HB3 -0.71 0.14 0.10 -0.04 1.64 1.13 1klaA12 LEU 62 HG 0.04 -0.12 -0.27 -0.04 1.64 1.25 1klaA12 LEU 62 HD13 0.07 -0.04 -0.06 -0.04 0.93 0.85 1klaA12 LEU 62 HD23 -0.06 0.13 -0.31 -0.04 0.89 0.61 1klaA12 ALA 63 H -0.05 0.08 -1.00 -0.55 8.40 6.88 1klaA12 ALA 63 HA 0.09 0.08 0.43 -0.75 4.34 4.18 1klaA12 ALA 63 HB3 0.22 0.07 -0.00 -0.04 1.41 1.65 1klaA12 LEU 64 H 0.09 0.49 -0.20 -0.55 8.37 8.21 1klaA12 LEU 64 HA 0.25 0.01 0.51 -0.75 4.35 4.37 1klaA12 LEU 64 HB2 -0.01 0.11 0.13 -0.04 1.64 1.83 1klaA12 LEU 64 HB3 0.16 -0.03 0.01 -0.04 1.64 1.73 1klaA12 LEU 64 HG -0.38 -0.00 0.04 -0.04 1.64 1.26 1klaA12 LEU 64 HD13 -0.28 -0.00 0.04 -0.04 0.93 0.65 1klaA12 LEU 64 HD23 -0.76 -0.01 -0.01 -0.04 0.89 0.07 1klaA12 TYR 65 H 0.19 0.42 -0.22 -0.55 8.29 8.12 1klaA12 TYR 65 HA 0.02 -0.01 0.32 -0.75 4.56 4.14 1klaA12 TYR 65 HB2 0.03 -0.06 0.02 -0.04 3.06 3.00 1klaA12 TYR 65 HB3 0.04 0.18 0.13 -0.04 2.98 3.28 1klaA12 TYR 65 HD2 0.03 0.02 -0.16 -0.04 7.15 7.00 1klaA12 TYR 65 HE2 0.03 -0.04 -0.03 -0.04 6.85 6.77 1klaA12 ASN 66 H 0.18 0.40 -0.55 -0.55 8.53 8.01 1klaA12 ASN 66 HA -0.01 0.11 0.78 -0.75 4.76 4.89 1klaA12 ASN 66 HB2 0.15 0.05 0.03 -0.04 2.88 3.07 1klaA12 ASN 66 HB3 0.08 0.03 0.10 -0.04 2.79 2.95 1klaA12 ASN 66 HD21 0.08 0.96 0.03 -0.04 7.03 8.05 1klaA12 ASN 66 HD22 0.16 -0.11 -0.21 -0.04 7.74 7.54 1klaA12 GLN 67 H 0.12 0.48 0.13 -0.55 8.47 8.65 1klaA12 GLN 67 HA 0.01 -0.01 0.33 -0.75 4.36 3.94 1klaA12 GLN 67 HB2 0.23 0.07 0.23 -0.04 2.15 2.63 1klaA12 GLN 67 HB3 0.06 -0.04 0.05 -0.04 2.02 2.05 1klaA12 GLN 67 HG2 0.03 -0.01 0.07 -0.04 2.40 2.44 1klaA12 GLN 67 HG3 0.13 -0.03 0.05 -0.04 2.39 2.51 1klaA12 GLN 67 HE21 -0.06 0.02 0.01 -0.04 6.97 6.90 1klaA12 GLN 67 HE22 -0.08 -0.02 0.01 -0.04 7.69 7.55 1klaA12 HIS 68 H 0.10 0.17 -1.02 -0.55 8.41 7.12 1klaA12 HIS 68 HA -0.03 0.07 0.72 -0.75 4.63 4.64 1klaA12 HIS 68 HB2 -0.08 0.22 0.03 -0.04 3.26 3.39 1klaA12 HIS 68 HB3 -0.08 -0.08 -0.08 -0.04 3.20 2.93 1klaA12 HIS 68 HD2 -0.03 -0.02 -0.00 -0.04 6.97 6.87 1klaA12 HIS 68 HE1 -0.11 -0.06 -0.04 -0.04 7.75 7.50 1klaA12 ASN 69 H -0.05 0.18 -0.12 -0.55 8.53 8.00 1klaA12 ASN 69 HA -0.05 0.14 0.76 -0.75 4.76 4.86 1klaA12 ASN 69 HB2 -0.23 0.10 0.30 -0.04 2.88 3.01 1klaA12 ASN 69 HB3 -0.11 -0.07 -0.05 -0.04 2.79 2.53 1klaA12 ASN 69 HD21 -0.48 0.39 0.15 -0.04 7.03 7.05 1klaA12 ASN 69 HD22 -0.29 -0.09 -0.01 -0.04 7.74 7.31 1klaA12 PRO 70 HA -0.02 0.07 0.48 -0.51 4.44 4.47 1klaA12 PRO 70 HB2 -0.02 -0.02 0.10 -0.04 2.28 2.31 1klaA12 PRO 70 HB3 -0.02 0.04 0.07 -0.04 2.02 2.07 1klaA12 PRO 70 HG2 -0.02 -0.02 0.16 -0.04 2.03 2.11 1klaA12 PRO 70 HG3 -0.02 0.04 0.11 -0.04 2.03 2.12 1klaA12 PRO 70 HD2 -0.03 0.01 0.22 -0.04 3.68 3.84 1klaA12 PRO 70 HD3 -0.02 0.53 0.31 -0.04 3.65 4.43 1klaA12 GLY 71 H -0.01 0.18 0.29 -0.55 8.43 8.34 1klaA12 GLY 71 HA2 0.00 -0.02 0.27 -0.51 4.01 3.75 1klaA12 GLY 71 HA3 -0.00 0.20 0.88 -0.51 4.01 4.58 1klaA12 ALA 72 H 0.00 0.19 0.18 -0.55 8.40 8.23 1klaA12 ALA 72 HA 0.04 0.13 0.87 -0.75 4.34 4.63 1klaA12 ALA 72 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 1klaA12 SER 73 H 0.06 0.22 0.14 -0.55 8.46 8.34 1klaA12 SER 73 HA 0.05 0.18 0.76 -0.75 4.49 4.73 1klaA12 SER 73 HB2 0.04 0.01 0.11 -0.04 3.95 4.07 1klaA12 SER 73 HB3 0.05 0.03 0.17 -0.04 3.93 4.14 1klaA12 ALA 74 H 0.14 0.05 -0.40 -0.55 8.40 7.64 1klaA12 ALA 74 HA 0.09 0.20 0.69 -0.75 4.34 4.56 1klaA12 ALA 74 HB3 0.17 -0.01 0.07 -0.04 1.41 1.60 1klaA12 ALA 75 H 0.09 -0.02 -0.62 -0.55 8.40 7.31 1klaA12 ALA 75 HA 0.10 0.03 0.26 -0.75 4.34 3.97 1klaA12 ALA 75 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 1klaA12 PRO 76 HA 0.05 0.14 0.39 -0.51 4.44 4.51 1klaA12 PRO 76 HB2 0.02 -0.13 0.06 -0.04 2.28 2.18 1klaA12 PRO 76 HB3 -0.07 0.06 0.10 -0.04 2.02 2.06 1klaA12 PRO 76 HG2 0.03 -0.06 0.05 -0.04 2.03 2.01 1klaA12 PRO 76 HG3 0.01 0.41 0.24 -0.04 2.03 2.65 1klaA12 PRO 76 HD2 0.04 -0.05 0.22 -0.04 3.68 3.85 1klaA12 PRO 76 HD3 0.03 0.21 0.15 -0.04 3.65 4.00 1klaA12 CYS 77 H 0.05 0.02 -0.06 -0.55 8.50 7.96 1klaA12 CYS 77 HA 0.04 0.23 0.70 -0.75 4.58 4.80 1klaA12 CYS 77 HB2 0.07 -0.06 -0.18 -0.04 2.97 2.76 1klaA12 CYS 77 HB3 0.05 -0.06 0.05 -0.04 2.97 2.98 1klaA12 CYS 78 H 0.03 0.28 -0.03 -0.55 8.50 8.24 1klaA12 CYS 78 HA 0.03 0.18 0.64 -0.75 4.58 4.68 1klaA12 CYS 78 HB2 0.06 0.04 0.09 -0.04 2.97 3.12 1klaA12 CYS 78 HB3 0.01 0.03 -0.10 -0.04 2.97 2.87 1klaA12 VAL 79 H 0.02 0.15 0.16 -0.55 8.24 8.01 1klaA12 VAL 79 HA 0.02 0.24 0.72 -0.75 4.13 4.35 1klaA12 VAL 79 HB 0.04 0.08 0.03 -0.04 2.12 2.22 1klaA12 VAL 79 HG13 0.04 0.02 -0.41 -0.04 0.97 0.58 1klaA12 VAL 79 HG23 0.02 -0.03 -0.31 -0.04 0.95 0.59 1klaA12 PRO 80 HA 0.02 0.02 0.41 -0.51 4.44 4.38 1klaA12 PRO 80 HB2 0.04 0.13 0.04 -0.04 2.28 2.46 1klaA12 PRO 80 HB3 0.05 -0.02 -0.02 -0.04 2.02 2.00 1klaA12 PRO 80 HG2 0.05 0.06 0.08 -0.04 2.03 2.18 1klaA12 PRO 80 HG3 0.07 0.06 0.03 -0.04 2.03 2.16 1klaA12 PRO 80 HD2 0.04 0.11 0.12 -0.04 3.68 3.91 1klaA12 PRO 80 HD3 0.05 0.14 0.15 -0.04 3.65 3.96 1klaA12 GLN 81 H 0.00 0.23 0.43 -0.55 8.47 8.58 1klaA12 GLN 81 HA 0.01 -0.03 0.31 -0.75 4.36 3.90 1klaA12 GLN 81 HB2 -0.01 -0.06 -0.08 -0.04 2.15 1.96 1klaA12 GLN 81 HB3 -0.01 0.03 0.10 -0.04 2.02 2.10 1klaA12 GLN 81 HG2 -0.01 -0.04 -0.06 -0.04 2.40 2.24 1klaA12 GLN 81 HG3 -0.00 0.02 -0.26 -0.04 2.39 2.11 1klaA12 GLN 81 HE21 -0.02 0.02 -0.03 -0.04 6.97 6.89 1klaA12 GLN 81 HE22 -0.01 -0.04 -0.04 -0.04 7.69 7.56 1klaA12 ALA 82 H -0.00 0.18 0.15 -0.55 8.40 8.18 1klaA12 ALA 82 HA 0.01 0.14 0.72 -0.75 4.34 4.45 1klaA12 ALA 82 HB3 -0.00 -0.01 0.05 -0.04 1.41 1.41 1klaA12 LEU 83 H 0.02 0.12 0.18 -0.55 8.37 8.14 1klaA12 LEU 83 HA 0.04 0.13 0.91 -0.75 4.35 4.67 1klaA12 LEU 83 HB2 0.04 -0.13 0.08 -0.04 1.64 1.59 1klaA12 LEU 83 HB3 0.06 -0.05 0.27 -0.04 1.64 1.87 1klaA12 LEU 83 HG 0.04 -0.00 -0.84 -0.04 1.64 0.79 1klaA12 LEU 83 HD13 0.04 0.02 0.01 -0.04 0.93 0.96 1klaA12 LEU 83 HD23 0.06 -0.04 0.02 -0.04 0.89 0.89 1klaA12 GLU 84 H 0.06 0.39 0.18 -0.55 8.60 8.69 1klaA12 GLU 84 HA 0.04 0.12 0.69 -0.75 4.29 4.38 1klaA12 GLU 84 HB2 0.05 -0.06 -0.30 -0.04 2.09 1.74 1klaA12 GLU 84 HB3 0.05 0.12 -0.09 -0.04 1.99 2.03 1klaA12 GLU 84 HG2 0.02 0.17 0.11 -0.04 2.34 2.60 1klaA12 GLU 84 HG3 0.02 -0.04 -0.24 -0.04 2.34 2.04 1klaA12 PRO 85 HA 0.06 -0.00 0.55 -0.51 4.44 4.54 1klaA12 PRO 85 HB2 0.05 -0.07 0.08 -0.04 2.28 2.30 1klaA12 PRO 85 HB3 0.05 -0.01 0.15 -0.04 2.02 2.17 1klaA12 PRO 85 HG2 0.04 0.04 -0.01 -0.04 2.03 2.06 1klaA12 PRO 85 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 1klaA12 PRO 85 HD2 0.04 0.13 0.14 -0.04 3.68 3.95 1klaA12 PRO 85 HD3 0.03 0.13 0.20 -0.04 3.65 3.97 1klaA12 LEU 86 H 0.06 0.27 -0.12 -0.55 8.37 8.04 1klaA12 LEU 86 HA 0.04 0.13 0.47 -0.75 4.35 4.23 1klaA12 LEU 86 HB2 -0.10 0.17 -0.10 -0.04 1.64 1.57 1klaA12 LEU 86 HB3 0.02 -0.11 -0.26 -0.04 1.64 1.25 1klaA12 LEU 86 HG 0.05 -0.13 -0.41 -0.04 1.64 1.11 1klaA12 LEU 86 HD13 -0.05 0.04 -0.15 -0.04 0.93 0.73 1klaA12 LEU 86 HD23 0.06 -0.01 -0.09 -0.04 0.89 0.80 1klaA12 PRO 87 HA 0.04 0.32 0.79 -0.51 4.44 5.07 1klaA12 PRO 87 HB2 0.02 0.04 0.13 -0.04 2.28 2.43 1klaA12 PRO 87 HB3 0.03 0.01 0.15 -0.04 2.02 2.16 1klaA12 PRO 87 HG2 0.05 0.02 0.16 -0.04 2.03 2.22 1klaA12 PRO 87 HG3 0.04 0.02 0.09 -0.04 2.03 2.14 1klaA12 PRO 87 HD2 0.06 0.12 0.16 -0.04 3.68 3.98 1klaA12 PRO 87 HD3 0.05 0.11 0.05 -0.04 3.65 3.81 1klaA12 ILE 88 H 0.04 0.18 0.20 -0.55 8.25 8.12 1klaA12 ILE 88 HA -0.06 0.30 0.99 -0.75 4.18 4.65 1klaA12 ILE 88 HB -0.28 0.16 0.24 -0.04 1.89 1.96 1klaA12 ILE 88 HG12 0.16 -0.15 -0.06 -0.04 1.49 1.39 1klaA12 ILE 88 HG13 0.18 -0.04 -0.13 -0.04 1.21 1.18 1klaA12 ILE 88 HG23 -0.01 0.01 -0.25 -0.04 0.93 0.64 1klaA12 ILE 88 HD13 -0.20 0.00 -0.05 -0.04 0.88 0.60 1klaA12 VAL 89 H -0.13 0.37 0.25 -0.55 8.24 8.18 1klaA12 VAL 89 HA -0.29 0.27 0.87 -0.75 4.13 4.23 1klaA12 VAL 89 HB -0.01 -0.14 0.14 -0.04 2.12 2.07 1klaA12 VAL 89 HG13 -0.16 0.03 -0.13 -0.04 0.97 0.66 1klaA12 VAL 89 HG23 -0.06 -0.00 -0.31 -0.04 0.95 0.53 1klaA12 TYR 90 H -0.98 0.46 0.33 -0.55 8.29 7.55 1klaA12 TYR 90 HA -0.00 0.05 1.00 -0.75 4.56 4.85 1klaA12 TYR 90 HB2 0.06 -0.04 0.20 -0.04 3.06 3.24 1klaA12 TYR 90 HB3 -0.29 0.14 0.30 -0.04 2.98 3.08 1klaA12 TYR 90 HD2 -0.08 -0.05 -0.12 -0.04 7.15 6.85 1klaA12 TYR 90 HE2 0.06 -0.06 -0.10 -0.04 6.85 6.71 1klaA12 TYR 91 H 0.34 0.26 0.10 -0.55 8.29 8.44 1klaA12 TYR 91 HA -0.00 0.29 0.90 -0.75 4.56 4.99 1klaA12 TYR 91 HB2 0.02 -0.01 -0.06 -0.04 3.06 2.97 1klaA12 TYR 91 HB3 0.01 -0.00 -0.36 -0.04 2.98 2.59 1klaA12 TYR 91 HD2 -0.03 -0.08 -0.59 -0.04 7.15 6.40 1klaA12 TYR 91 HE2 -0.12 0.05 -0.15 -0.04 6.85 6.59 1klaA12 VAL 92 H 0.06 0.64 0.09 -0.55 8.24 8.48 1klaA12 VAL 92 HA 0.14 0.17 0.87 -0.75 4.13 4.55 1klaA12 VAL 92 HB 0.06 -0.05 0.25 -0.04 2.12 2.34 1klaA12 VAL 92 HG13 0.08 0.00 0.02 -0.04 0.97 1.03 1klaA12 VAL 92 HG23 0.12 0.04 -0.08 -0.04 0.95 0.99 1klaA12 GLY 93 H 0.11 0.31 -0.04 -0.55 8.43 8.26 1klaA12 GLY 93 HA2 0.05 0.04 0.37 -0.51 4.01 3.96 1klaA12 GLY 93 HA3 0.05 0.08 0.57 -0.51 4.01 4.20 1klaA12 ARG 94 H 0.08 0.31 0.17 -0.55 8.46 8.48 1klaA12 ARG 94 HA 0.10 0.16 0.59 -0.75 4.34 4.44 1klaA12 ARG 94 HB2 0.05 -0.01 -0.03 -0.04 1.90 1.86 1klaA12 ARG 94 HB3 0.04 -0.01 0.09 -0.04 1.80 1.89 1klaA12 ARG 94 HG2 0.02 0.32 -0.25 -0.04 1.67 1.72 1klaA12 ARG 94 HG3 0.03 -0.08 -0.35 -0.04 1.67 1.23 1klaA12 ARG 94 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.11 1klaA12 ARG 94 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 1klaA12 LYS 95 H 0.10 0.14 0.10 -0.55 8.42 8.19 1klaA12 LYS 95 HA 0.04 0.22 0.84 -0.75 4.32 4.67 1klaA12 LYS 95 HB2 0.01 -0.02 0.20 -0.04 1.87 2.02 1klaA12 LYS 95 HB3 -0.05 0.08 -0.02 -0.04 1.79 1.76 1klaA12 LYS 95 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.44 1klaA12 LYS 95 HG3 0.00 0.07 0.07 -0.04 1.46 1.56 1klaA12 LYS 95 HD2 0.02 0.02 -0.10 -0.04 1.69 1.59 1klaA12 LYS 95 HD3 0.02 -0.04 0.03 -0.04 1.68 1.65 1klaA12 LYS 95 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1klaA12 LYS 95 HE3 0.00 0.01 0.02 -0.04 2.99 2.97 1klaA12 PRO 96 HA -1.51 0.19 0.56 -0.51 4.44 3.16 1klaA12 PRO 96 HB2 -0.35 0.00 -0.04 -0.04 2.28 1.85 1klaA12 PRO 96 HB3 -0.66 0.03 0.04 -0.04 2.02 1.40 1klaA12 PRO 96 HG2 -0.12 0.00 0.10 -0.04 2.03 1.97 1klaA12 PRO 96 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 1klaA12 PRO 96 HD2 -0.07 0.06 0.26 -0.04 3.68 3.89 1klaA12 PRO 96 HD3 0.06 0.29 0.30 -0.04 3.65 4.26 1klaA12 LYS 97 H -0.62 0.57 0.28 -0.55 8.42 8.10 1klaA12 LYS 97 HA -0.27 0.12 0.80 -0.75 4.32 4.21 1klaA12 LYS 97 HB2 -0.60 -0.05 -0.05 -0.04 1.87 1.13 1klaA12 LYS 97 HB3 -0.38 0.00 -0.10 -0.04 1.79 1.27 1klaA12 LYS 97 HG2 -0.19 0.35 -0.42 -0.04 1.46 1.16 1klaA12 LYS 97 HG3 -0.12 -0.05 -0.20 -0.04 1.46 1.05 1klaA12 LYS 97 HD2 -0.03 -0.04 -0.04 -0.04 1.69 1.53 1klaA12 LYS 97 HD3 -0.10 -0.00 -0.01 -0.04 1.68 1.52 1klaA12 LYS 97 HE2 -0.09 0.11 0.02 -0.04 2.99 2.99 1klaA12 LYS 97 HE3 -0.04 -0.05 0.01 -0.04 2.99 2.87 1klaA12 VAL 98 H -0.20 0.18 0.16 -0.55 8.24 7.83 1klaA12 VAL 98 HA -0.23 0.20 1.10 -0.75 4.13 4.44 1klaA12 VAL 98 HB -0.09 -0.06 0.17 -0.04 2.12 2.10 1klaA12 VAL 98 HG13 -0.04 0.02 0.05 -0.04 0.97 0.96 1klaA12 VAL 98 HG23 -0.11 -0.02 -0.06 -0.04 0.95 0.73 1klaA12 GLU 99 H -0.01 0.23 0.06 -0.55 8.60 8.34 1klaA12 GLU 99 HA 0.05 0.24 0.86 -0.75 4.29 4.68 1klaA12 GLU 99 HB2 0.42 -0.00 -0.14 -0.04 2.09 2.33 1klaA12 GLU 99 HB3 0.26 -0.07 0.07 -0.04 1.99 2.20 1klaA12 GLU 99 HG2 0.21 0.00 -0.03 -0.04 2.34 2.49 1klaA12 GLU 99 HG3 0.11 0.03 0.09 -0.04 2.34 2.53 1klaA12 GLN 100 H 0.12 0.15 -0.01 -0.55 8.47 8.18 1klaA12 GLN 100 HA 0.07 0.29 0.55 -0.75 4.36 4.52 1klaA12 GLN 100 HB2 0.05 -0.02 0.11 -0.04 2.15 2.25 1klaA12 GLN 100 HB3 0.05 -0.03 0.01 -0.04 2.02 2.01 1klaA12 GLN 100 HG2 0.04 0.13 -0.12 -0.04 2.40 2.41 1klaA12 GLN 100 HG3 0.04 -0.15 -0.76 -0.04 2.39 1.49 1klaA12 GLN 100 HE21 0.03 0.01 -0.04 -0.04 6.97 6.93 1klaA12 GLN 100 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1klaA12 LEU 101 H 0.13 0.38 0.18 -0.55 8.37 8.51 1klaA12 LEU 101 HA 0.14 -0.02 0.38 -0.75 4.35 4.10 1klaA12 LEU 101 HB2 0.14 0.01 0.01 -0.04 1.64 1.76 1klaA12 LEU 101 HB3 0.22 0.07 0.04 -0.04 1.64 1.93 1klaA12 LEU 101 HG 0.19 0.07 0.08 -0.04 1.64 1.94 1klaA12 LEU 101 HD13 0.59 0.02 -0.03 -0.04 0.93 1.47 1klaA12 LEU 101 HD23 0.34 -0.04 0.00 -0.04 0.89 1.15 1klaA12 SER 102 H 0.09 0.11 0.18 -0.55 8.46 8.30 1klaA12 SER 102 HA 0.06 0.10 0.83 -0.75 4.49 4.73 1klaA12 SER 102 HB2 0.04 0.01 0.00 -0.04 3.95 3.96 1klaA12 SER 102 HB3 0.05 0.05 0.06 -0.04 3.93 4.05 1klaA12 ASN 103 H 0.05 0.09 -0.14 -0.55 8.53 7.99 1klaA12 ASN 103 HA 0.06 -0.07 0.29 -0.75 4.76 4.28 1klaA12 ASN 103 HB2 0.06 0.13 -0.24 -0.04 2.88 2.79 1klaA12 ASN 103 HB3 0.06 0.05 0.21 -0.04 2.79 3.07 1klaA12 ASN 103 HD21 0.04 -0.08 -0.28 -0.04 7.03 6.67 1klaA12 ASN 103 HD22 0.03 0.01 -0.06 -0.04 7.74 7.68 1klaA12 MET 104 H 0.08 0.15 -0.49 -0.55 8.47 7.67 1klaA12 MET 104 HA 0.11 0.14 0.62 -0.75 4.52 4.63 1klaA12 MET 104 HB2 0.12 -0.08 -0.21 -0.04 2.15 1.95 1klaA12 MET 104 HB3 0.03 0.05 -0.32 -0.04 2.03 1.75 1klaA12 MET 104 HG2 -0.35 -0.04 -0.04 -0.04 2.63 2.16 1klaA12 MET 104 HG3 -0.03 0.04 0.15 -0.04 2.56 2.69 1klaA12 MET 104 HE3 0.03 -0.01 -0.05 -0.04 2.10 2.03 1klaA12 ILE 105 H 0.09 0.03 -0.31 -0.55 8.25 7.51 1klaA12 ILE 105 HA 0.22 0.21 0.73 -0.75 4.18 4.58 1klaA12 ILE 105 HB 0.10 -0.16 -0.12 -0.04 1.89 1.67 1klaA12 ILE 105 HG12 0.46 0.03 -0.17 -0.04 1.49 1.77 1klaA12 ILE 105 HG13 0.11 0.03 -0.71 -0.04 1.21 0.60 1klaA12 ILE 105 HG23 0.11 0.06 0.01 -0.04 0.93 1.07 1klaA12 ILE 105 HD13 0.17 -0.08 -0.08 -0.04 0.88 0.85 1klaA12 VAL 106 H 0.07 0.36 0.14 -0.55 8.24 8.26 1klaA12 VAL 106 HA 0.04 0.23 1.01 -0.75 4.13 4.66 1klaA12 VAL 106 HB 0.07 0.10 0.01 -0.04 2.12 2.26 1klaA12 VAL 106 HG13 0.03 -0.09 -0.24 -0.04 0.97 0.63 1klaA12 VAL 106 HG23 0.08 0.03 -0.19 -0.04 0.95 0.82 1klaA12 ARG 107 H 0.01 0.46 0.10 -0.55 8.46 8.48 1klaA12 ARG 107 HA -0.04 0.18 0.85 -0.75 4.34 4.58 1klaA12 ARG 107 HB2 0.00 0.05 -0.34 -0.04 1.90 1.57 1klaA12 ARG 107 HB3 -0.01 -0.02 -0.15 -0.04 1.80 1.57 1klaA12 ARG 107 HG2 -0.04 -0.08 0.13 -0.04 1.67 1.64 1klaA12 ARG 107 HG3 -0.02 0.03 -0.05 -0.04 1.67 1.59 1klaA12 ARG 107 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.13 1klaA12 ARG 107 HD3 -0.01 0.04 -0.06 -0.04 3.22 3.15 1klaA12 SER 108 H -0.01 0.21 0.13 -0.55 8.46 8.25 1klaA12 SER 108 HA -0.03 -0.02 0.63 -0.75 4.49 4.31 1klaA12 SER 108 HB2 -0.02 -0.14 -0.00 -0.04 3.95 3.75 1klaA12 SER 108 HB3 -0.04 0.14 0.09 -0.04 3.93 4.08 1klaA12 CYS 109 H -0.03 0.34 0.25 -0.55 8.50 8.52 1klaA12 CYS 109 HA -0.00 0.04 1.02 -0.75 4.58 4.88 1klaA12 CYS 109 HB2 -0.01 0.05 0.03 -0.04 2.97 2.99 1klaA12 CYS 109 HB3 -0.01 -0.06 0.07 -0.04 2.97 2.93 1klaA12 LYS 110 H -0.00 0.22 0.37 -0.55 8.42 8.45 1klaA12 LYS 110 HA -0.05 0.14 0.48 -0.75 4.32 4.14 1klaA12 LYS 110 HB2 -0.02 -0.13 0.17 -0.04 1.87 1.85 1klaA12 LYS 110 HB3 -0.02 0.18 -0.07 -0.04 1.79 1.83 1klaA12 LYS 110 HG2 0.00 0.15 -0.23 -0.04 1.46 1.34 1klaA12 LYS 110 HG3 0.01 -0.11 -0.22 -0.04 1.46 1.10 1klaA12 LYS 110 HD2 -0.00 -0.01 -0.08 -0.04 1.69 1.56 1klaA12 LYS 110 HD3 0.00 0.02 -0.12 -0.04 1.68 1.54 1klaA12 LYS 110 HE2 0.02 0.08 -0.17 -0.04 2.99 2.87 1klaA12 LYS 110 HE3 0.02 -0.11 -0.16 -0.04 2.99 2.70 1klaA12 CYS 111 H 0.00 0.15 0.08 -0.55 8.50 8.18 1klaA12 CYS 111 HA 0.03 0.15 0.74 -0.75 4.58 4.75 1klaA12 CYS 111 HB2 0.02 0.16 0.27 -0.04 2.97 3.39 1klaA12 CYS 111 HB3 0.03 -0.07 0.13 -0.04 2.97 3.02 1klaA12 SER 112 H 0.04 0.36 -0.06 -0.55 8.46 8.26 1klaA12 SER 112 HA 0.06 0.07 0.51 -0.75 4.49 4.37 1klaA12 SER 112 HB2 0.04 -0.01 -0.02 -0.04 3.95 3.92 1klaA12 SER 112 HB3 0.05 0.13 0.05 -0.04 3.93 4.12