============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 6 1.000 -7.707 6.818 -0.297 -99.200 -91.000 HIS 16 0.900 -9.220 -4.962 9.230 -99.200 -91.000 PHE 19 1.000 -3.694 2.076 6.796 -99.200 -91.000 HIS 56 0.900 -7.609 2.786 -3.328 -99.200 -91.000 PHE 58 1.000 -3.375 0.712 -4.922 -99.200 -91.000 TRP 61 1.040 6.448 -6.575 -1.783 -99.200 -91.000 TRP6 61 1.020 5.129 -6.121 -3.686 -99.200 -91.000 TRP 74 1.040 13.850 6.786 -10.195 -99.200 -91.000 TRP6 74 1.020 12.983 5.513 -8.416 -99.200 -91.000 PHE 83 1.000 9.388 -2.347 -2.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2khlA12 SER 1 HA 0.00 -0.09 0.18 -0.75 4.49 3.83 2khlA12 SER 1 HB2 -0.00 0.01 0.13 -0.04 3.95 4.05 2khlA12 SER 1 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 2khlA12 ASN 2 H 0.01 0.14 0.08 -0.55 8.53 8.21 2khlA12 ASN 2 HA 0.01 0.22 0.75 -0.75 4.76 4.99 2khlA12 ASN 2 HB2 0.00 0.04 0.01 -0.04 2.88 2.90 2khlA12 ASN 2 HB3 0.01 -0.03 0.05 -0.04 2.79 2.78 2khlA12 ASN 2 HD21 0.00 -0.01 0.02 -0.04 7.03 7.01 2khlA12 ASN 2 HD22 0.01 -0.01 0.05 -0.04 7.74 7.74 2khlA12 THR 3 H 0.02 0.03 -0.26 -0.55 8.28 7.52 2khlA12 THR 3 HA 0.05 0.08 0.44 -0.75 4.39 4.21 2khlA12 THR 3 HB 0.03 -0.04 -0.10 -0.04 4.32 4.17 2khlA12 THR 3 HG23 0.02 0.00 -0.06 -0.04 1.22 1.15 2khlA12 ARG 4 H 0.09 0.22 0.22 -0.55 8.46 8.44 2khlA12 ARG 4 HA -0.00 0.11 0.64 -0.75 4.34 4.34 2khlA12 ARG 4 HB2 -0.15 0.01 0.05 -0.04 1.90 1.77 2khlA12 ARG 4 HB3 -0.01 0.05 0.07 -0.04 1.80 1.87 2khlA12 ARG 4 HG2 0.17 0.11 0.18 -0.04 1.67 2.09 2khlA12 ARG 4 HG3 0.34 -0.07 -0.08 -0.04 1.67 1.82 2khlA12 ARG 4 HD2 0.06 0.07 0.04 -0.04 3.22 3.34 2khlA12 ARG 4 HD3 0.16 -0.05 -0.04 -0.04 3.22 3.25 2khlA12 ASN 5 H -0.09 0.10 0.20 -0.55 8.53 8.20 2khlA12 ASN 5 HA 0.12 0.27 0.69 -0.75 4.76 5.08 2khlA12 ASN 5 HB2 -0.06 -0.09 0.10 -0.04 2.88 2.79 2khlA12 ASN 5 HB3 0.03 0.06 0.05 -0.04 2.79 2.88 2khlA12 ASN 5 HD21 -0.01 0.03 -0.00 -0.04 7.03 7.01 2khlA12 ASN 5 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.67 2khlA12 PHE 6 H 0.29 0.89 0.40 -0.55 8.34 9.37 2khlA12 PHE 6 HA 0.06 0.06 0.82 -0.75 4.62 4.82 2khlA12 PHE 6 HB2 0.08 0.01 -0.15 -0.04 3.15 3.05 2khlA12 PHE 6 HB3 0.03 0.02 -0.19 -0.04 3.06 2.88 2khlA12 PHE 6 HD2 0.12 0.03 -0.43 -0.04 7.28 6.96 2khlA12 PHE 6 HE2 0.22 0.04 -0.18 -0.04 7.38 7.42 2khlA12 PHE 6 HZ 0.04 -0.03 -0.13 -0.04 7.32 7.17 2khlA12 VAL 7 H 0.15 0.83 0.32 -0.55 8.24 8.98 2khlA12 VAL 7 HA 0.20 0.19 1.06 -0.75 4.13 4.82 2khlA12 VAL 7 HB 0.07 0.04 0.00 -0.04 2.12 2.20 2khlA12 VAL 7 HG13 0.08 0.01 -0.03 -0.04 0.97 0.99 2khlA12 VAL 7 HG23 0.04 0.00 -0.09 -0.04 0.95 0.86 2khlA12 LEU 8 H 0.23 0.45 0.18 -0.55 8.37 8.69 2khlA12 LEU 8 HA -0.05 0.08 0.68 -0.75 4.35 4.31 2khlA12 LEU 8 HB2 -0.03 0.03 0.12 -0.04 1.64 1.72 2khlA12 LEU 8 HB3 0.24 -0.02 0.29 -0.04 1.64 2.12 2khlA12 LEU 8 HG -0.09 0.05 0.07 -0.04 1.64 1.63 2khlA12 LEU 8 HD13 -0.52 -0.01 -0.00 -0.04 0.93 0.35 2khlA12 LEU 8 HD23 0.01 -0.01 0.05 -0.04 0.89 0.89 2khlA12 ARG 9 H -0.01 0.67 0.47 -0.55 8.46 9.04 2khlA12 ARG 9 HA 0.12 0.28 0.55 -0.75 4.34 4.54 2khlA12 ARG 9 HB2 0.00 0.14 -0.07 -0.04 1.90 1.94 2khlA12 ARG 9 HB3 0.02 -0.02 -0.09 -0.04 1.80 1.67 2khlA12 ARG 9 HG2 0.05 -0.08 -0.02 -0.04 1.67 1.58 2khlA12 ARG 9 HG3 0.03 0.05 -0.15 -0.04 1.67 1.56 2khlA12 ARG 9 HD2 0.02 0.03 -0.08 -0.04 3.22 3.15 2khlA12 ARG 9 HD3 0.01 -0.03 -0.17 -0.04 3.22 2.99 2khlA12 ASP 10 H 0.08 0.21 0.21 -0.55 8.40 8.35 2khlA12 ASP 10 HA -0.01 0.27 0.71 -0.75 4.63 4.85 2khlA12 ASP 10 HB2 0.08 -0.06 0.21 -0.04 2.71 2.89 2khlA12 ASP 10 HB3 0.10 0.20 0.01 -0.04 2.70 2.97 2khlA12 GLU 11 H 0.02 0.20 0.12 -0.55 8.60 8.40 2khlA12 GLU 11 HA 0.02 0.11 0.41 -0.75 4.29 4.07 2khlA12 GLU 11 HB2 0.02 0.06 0.04 -0.04 2.09 2.17 2khlA12 GLU 11 HB3 0.01 0.03 0.13 -0.04 1.99 2.13 2khlA12 GLU 11 HG2 0.03 -0.09 0.13 -0.04 2.34 2.37 2khlA12 GLU 11 HG3 0.03 0.03 -0.06 -0.04 2.34 2.30 2khlA12 ASP 12 H 0.05 -0.10 -0.39 -0.55 8.40 7.41 2khlA12 ASP 12 HA 0.02 0.19 0.45 -0.75 4.63 4.55 2khlA12 ASP 12 HB2 0.03 0.01 -0.01 -0.04 2.71 2.70 2khlA12 ASP 12 HB3 0.04 -0.12 0.04 -0.04 2.70 2.62 2khlA12 GLY 13 H 0.05 -0.23 0.01 -0.55 8.43 7.71 2khlA12 GLY 13 HA2 0.04 0.05 0.25 -0.51 4.01 3.84 2khlA12 GLY 13 HA3 0.03 0.26 0.93 -0.51 4.01 4.72 2khlA12 ASN 14 H 0.07 -0.21 0.12 -0.55 8.53 7.96 2khlA12 ASN 14 HA -0.00 0.20 0.54 -0.75 4.76 4.74 2khlA12 ASN 14 HB2 -0.05 -0.01 -0.01 -0.04 2.88 2.78 2khlA12 ASN 14 HB3 -0.10 -0.04 0.12 -0.04 2.79 2.73 2khlA12 ASN 14 HD21 0.06 -0.14 0.02 -0.04 7.03 6.93 2khlA12 ASN 14 HD22 0.03 0.06 -0.06 -0.04 7.74 7.73 2khlA12 GLU 15 H -0.09 0.13 0.10 -0.55 8.60 8.19 2khlA12 GLU 15 HA 0.05 0.28 0.86 -0.75 4.29 4.73 2khlA12 GLU 15 HB2 0.01 0.05 -0.04 -0.04 2.09 2.07 2khlA12 GLU 15 HB3 -0.02 -0.04 0.16 -0.04 1.99 2.04 2khlA12 GLU 15 HG2 0.00 -0.11 -0.18 -0.04 2.34 2.02 2khlA12 GLU 15 HG3 0.05 0.09 -0.20 -0.04 2.34 2.24 2khlA12 HIS 16 H 0.19 0.79 0.21 -0.55 8.41 9.06 2khlA12 HIS 16 HA 0.07 0.08 0.93 -0.75 4.63 4.96 2khlA12 HIS 16 HB2 0.08 0.05 0.15 -0.04 3.26 3.51 2khlA12 HIS 16 HB3 0.10 -0.00 0.12 -0.04 3.20 3.37 2khlA12 HIS 16 HD2 0.03 0.16 -0.34 -0.04 6.97 6.77 2khlA12 HIS 16 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.67 2khlA12 GLY 17 H 0.07 0.19 -0.15 -0.55 8.43 8.00 2khlA12 GLY 17 HA2 0.01 -0.03 0.37 -0.51 4.01 3.84 2khlA12 GLY 17 HA3 0.04 0.18 0.59 -0.51 4.01 4.32 2khlA12 VAL 18 H -0.07 0.11 0.15 -0.55 8.24 7.88 2khlA12 VAL 18 HA 0.17 0.22 1.05 -0.75 4.13 4.81 2khlA12 VAL 18 HB 0.03 -0.04 0.05 -0.04 2.12 2.11 2khlA12 VAL 18 HG13 -0.04 -0.01 0.03 -0.04 0.97 0.90 2khlA12 VAL 18 HG23 0.05 0.02 -0.07 -0.04 0.95 0.90 2khlA12 PHE 19 H 0.31 0.75 0.39 -0.55 8.34 9.24 2khlA12 PHE 19 HA 0.04 0.18 0.95 -0.75 4.62 5.03 2khlA12 PHE 19 HB2 0.09 -0.02 -0.04 -0.04 3.15 3.14 2khlA12 PHE 19 HB3 0.03 0.04 -0.03 -0.04 3.06 3.06 2khlA12 PHE 19 HD2 0.02 -0.04 -0.33 -0.04 7.28 6.89 2khlA12 PHE 19 HE2 0.02 0.33 -0.04 -0.04 7.38 7.65 2khlA12 PHE 19 HZ 0.02 0.00 0.00 -0.04 7.32 7.30 2khlA12 THR 20 H 0.12 0.22 0.16 -0.55 8.28 8.24 2khlA12 THR 20 HA 0.19 0.25 0.83 -0.75 4.39 4.90 2khlA12 THR 20 HB 0.07 -0.03 -0.17 -0.04 4.32 4.15 2khlA12 THR 20 HG23 0.04 0.01 -0.22 -0.04 1.22 1.01 2khlA12 GLY 21 H 0.22 0.71 0.01 -0.55 8.43 8.82 2khlA12 GLY 21 HA2 0.04 0.10 0.38 -0.51 4.01 4.01 2khlA12 GLY 21 HA3 0.01 0.00 0.11 -0.51 4.01 3.63 2khlA12 LYS 22 H 0.01 0.21 0.08 -0.55 8.42 8.17 2khlA12 LYS 22 HA 0.05 0.12 0.58 -0.75 4.32 4.31 2khlA12 LYS 22 HB2 0.00 0.01 0.09 -0.04 1.87 1.94 2khlA12 LYS 22 HB3 -0.01 -0.00 0.02 -0.04 1.79 1.76 2khlA12 LYS 22 HG2 0.00 0.02 0.06 -0.04 1.46 1.50 2khlA12 LYS 22 HG3 0.01 0.04 0.03 -0.04 1.46 1.50 2khlA12 LYS 22 HD2 -0.00 0.03 -0.00 -0.04 1.69 1.67 2khlA12 LYS 22 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 2khlA12 LYS 22 HE2 -0.02 0.03 -0.00 -0.04 2.99 2.96 2khlA12 LYS 22 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.90 2khlA12 GLN 23 H -0.02 0.02 -0.37 -0.55 8.47 7.56 2khlA12 GLN 23 HA 0.02 0.26 0.33 -0.75 4.36 4.22 2khlA12 GLN 23 HB2 -0.02 0.17 -0.17 -0.04 2.15 2.09 2khlA12 GLN 23 HB3 -0.05 -0.28 0.02 -0.04 2.02 1.65 2khlA12 GLN 23 HG2 -0.04 -0.02 0.06 -0.04 2.40 2.37 2khlA12 GLN 23 HG3 -0.00 0.13 0.12 -0.04 2.39 2.59 2khlA12 GLN 23 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.94 2khlA12 GLN 23 HE22 -0.00 0.04 0.01 -0.04 7.69 7.70 2khlA12 PRO 24 HA -1.02 0.12 0.26 -0.51 4.44 3.29 2khlA12 PRO 24 HB2 -0.22 0.05 -0.07 -0.04 2.28 2.00 2khlA12 PRO 24 HB3 -1.43 0.07 0.03 -0.04 2.02 0.65 2khlA12 PRO 24 HG2 -0.08 0.08 0.03 -0.04 2.03 2.01 2khlA12 PRO 24 HG3 -0.00 0.07 0.01 -0.04 2.03 2.07 2khlA12 PRO 24 HD2 -0.03 0.14 0.18 -0.04 3.68 3.93 2khlA12 PRO 24 HD3 0.10 0.22 0.04 -0.04 3.65 3.97 2khlA12 ARG 25 H -0.20 0.00 -1.13 -0.55 8.46 6.58 2khlA12 ARG 25 HA -0.64 0.22 0.49 -0.75 4.34 3.66 2khlA12 ARG 25 HB2 0.13 0.05 -0.07 -0.04 1.90 1.97 2khlA12 ARG 25 HB3 -0.03 -0.02 0.00 -0.04 1.80 1.71 2khlA12 ARG 25 HG2 -0.01 0.00 -0.20 -0.04 1.67 1.42 2khlA12 ARG 25 HG3 0.30 0.00 -0.07 -0.04 1.67 1.85 2khlA12 ARG 25 HD2 0.07 0.00 -0.05 -0.04 3.22 3.20 2khlA12 ARG 25 HD3 0.02 0.02 -0.08 -0.04 3.22 3.14 2khlA12 GLN 26 H -0.15 0.09 0.05 -0.55 8.47 7.92 2khlA12 GLN 26 HA -0.12 0.14 0.50 -0.75 4.36 4.13 2khlA12 GLN 26 HB2 -0.07 -0.10 0.21 -0.04 2.15 2.15 2khlA12 GLN 26 HB3 -0.05 0.05 0.14 -0.04 2.02 2.11 2khlA12 GLN 26 HG2 -0.06 -0.01 0.01 -0.04 2.40 2.30 2khlA12 GLN 26 HG3 -0.05 0.02 0.04 -0.04 2.39 2.36 2khlA12 GLN 26 HE21 -0.05 -0.00 -0.03 -0.04 6.97 6.84 2khlA12 GLN 26 HE22 -0.05 0.08 -0.02 -0.04 7.69 7.66 2khlA12 ALA 27 H -0.33 0.13 -0.62 -0.55 8.40 7.03 2khlA12 ALA 27 HA -0.05 0.32 0.40 -0.75 4.34 4.26 2khlA12 ALA 27 HB3 -0.38 0.01 -0.27 -0.04 1.41 0.73 2khlA12 ALA 28 H -0.48 0.06 -0.54 -0.55 8.40 6.89 2khlA12 ALA 28 HA -0.37 0.21 0.69 -0.75 4.34 4.11 2khlA12 ALA 28 HB3 -0.76 0.04 0.00 -0.04 1.41 0.65 2khlA12 LEU 29 H -0.27 0.29 -0.15 -0.55 8.37 7.70 2khlA12 LEU 29 HA -0.13 0.11 0.36 -0.75 4.35 3.93 2khlA12 LEU 29 HB2 -0.13 0.10 0.01 -0.04 1.64 1.57 2khlA12 LEU 29 HB3 -0.11 -0.03 0.17 -0.04 1.64 1.62 2khlA12 LEU 29 HG -0.11 -0.03 -0.18 -0.04 1.64 1.28 2khlA12 LEU 29 HD13 -0.06 0.00 -0.11 -0.04 0.93 0.72 2khlA12 LEU 29 HD23 -0.07 0.01 -0.19 -0.04 0.89 0.60 2khlA12 LYS 30 H -0.06 0.48 -0.24 -0.55 8.42 8.05 2khlA12 LYS 30 HA 0.03 0.06 0.40 -0.75 4.32 4.05 2khlA12 LYS 30 HB2 0.20 0.06 0.04 -0.04 1.87 2.13 2khlA12 LYS 30 HB3 0.18 -0.03 0.10 -0.04 1.79 2.00 2khlA12 LYS 30 HG2 0.00 0.24 0.22 -0.04 1.46 1.88 2khlA12 LYS 30 HG3 0.05 0.07 0.14 -0.04 1.46 1.68 2khlA12 LYS 30 HD2 0.01 0.00 0.05 -0.04 1.69 1.71 2khlA12 LYS 30 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.60 2khlA12 LYS 30 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 2khlA12 LYS 30 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 2khlA12 ALA 31 H -0.10 0.10 -1.28 -0.55 8.40 6.58 2khlA12 ALA 31 HA 0.24 0.14 0.55 -0.75 4.34 4.53 2khlA12 ALA 31 HB3 -0.48 0.08 0.03 -0.04 1.41 1.00 2khlA12 ALA 32 H -0.06 0.29 -0.24 -0.55 8.40 7.85 2khlA12 ALA 32 HA 0.01 0.06 0.32 -0.75 4.34 3.97 2khlA12 ALA 32 HB3 -0.08 0.08 0.14 -0.04 1.41 1.50 2khlA12 ASN 33 H 0.05 0.16 -1.12 -0.55 8.53 7.08 2khlA12 ASN 33 HA -0.01 0.14 0.32 -0.75 4.76 4.45 2khlA12 ASN 33 HB2 0.05 0.31 0.03 -0.04 2.88 3.23 2khlA12 ASN 33 HB3 0.01 -0.05 0.12 -0.04 2.79 2.82 2khlA12 ASN 33 HD21 -0.02 0.17 0.09 -0.04 7.03 7.23 2khlA12 ASN 33 HD22 -0.06 -0.09 -0.14 -0.04 7.74 7.41 2khlA12 ARG 34 H 0.06 0.26 -0.78 -0.55 8.46 7.44 2khlA12 ARG 34 HA 0.05 0.12 0.57 -0.75 4.34 4.33 2khlA12 ARG 34 HB2 0.11 0.23 0.06 -0.04 1.90 2.26 2khlA12 ARG 34 HB3 0.10 -0.08 0.17 -0.04 1.80 1.95 2khlA12 ARG 34 HG2 0.21 0.02 -0.09 -0.04 1.67 1.77 2khlA12 ARG 34 HG3 0.39 0.01 0.05 -0.04 1.67 2.07 2khlA12 ARG 34 HD2 0.10 -0.05 0.03 -0.04 3.22 3.26 2khlA12 ARG 34 HD3 0.05 0.02 -0.01 -0.04 3.22 3.24 2khlA12 GLY 35 H 0.03 0.34 -0.60 -0.55 8.43 7.66 2khlA12 GLY 35 HA2 0.03 0.05 0.43 -0.51 4.01 4.01 2khlA12 GLY 35 HA3 0.04 -0.04 0.22 -0.51 4.01 3.72 2khlA12 SER 36 H 0.06 -0.10 0.16 -0.55 8.46 8.03 2khlA12 SER 36 HA 0.06 0.20 0.62 -0.75 4.49 4.61 2khlA12 SER 36 HB2 0.05 -0.07 0.11 -0.04 3.95 3.99 2khlA12 SER 36 HB3 0.07 0.15 0.11 -0.04 3.93 4.22 2khlA12 GLY 37 H 0.07 -0.14 0.23 -0.55 8.43 8.04 2khlA12 GLY 37 HA2 0.06 0.03 0.38 -0.51 4.01 3.97 2khlA12 GLY 37 HA3 0.12 0.10 0.67 -0.51 4.01 4.39 2khlA12 THR 38 H 0.05 0.51 -0.00 -0.55 8.28 8.29 2khlA12 THR 38 HA 0.15 0.26 0.24 -0.75 4.39 4.29 2khlA12 THR 38 HB -0.04 -0.16 0.18 -0.04 4.32 4.25 2khlA12 THR 38 HG23 0.03 0.04 -0.08 -0.04 1.22 1.18 2khlA12 LYS 39 H -0.18 0.19 0.05 -0.55 8.42 7.92 2khlA12 LYS 39 HA -2.17 0.15 0.47 -0.75 4.32 2.02 2khlA12 LYS 39 HB2 -0.29 0.02 0.01 -0.04 1.87 1.57 2khlA12 LYS 39 HB3 -0.24 -0.03 0.05 -0.04 1.79 1.53 2khlA12 LYS 39 HG2 -0.39 0.03 -0.25 -0.04 1.46 0.81 2khlA12 LYS 39 HG3 -0.81 0.02 -0.01 -0.04 1.46 0.62 2khlA12 LYS 39 HD2 -0.05 -0.02 -0.05 -0.04 1.69 1.53 2khlA12 LYS 39 HD3 -0.11 0.01 -0.06 -0.04 1.68 1.48 2khlA12 LYS 39 HE2 0.07 0.01 -0.05 -0.04 2.99 2.98 2khlA12 LYS 39 HE3 0.30 -0.01 -0.07 -0.04 2.99 3.18 2khlA12 ALA 40 H -0.22 -0.02 -0.18 -0.55 8.40 7.43 2khlA12 ALA 40 HA -0.18 0.12 0.40 -0.75 4.34 3.92 2khlA12 ALA 40 HB3 -0.09 -0.00 0.02 -0.04 1.41 1.30 2khlA12 ASN 41 H -0.13 -0.11 -0.40 -0.55 8.53 7.34 2khlA12 ASN 41 HA -0.08 0.25 0.75 -0.75 4.76 4.93 2khlA12 ASN 41 HB2 -0.02 0.05 0.11 -0.04 2.88 2.97 2khlA12 ASN 41 HB3 -0.04 0.05 -0.05 -0.04 2.79 2.71 2khlA12 ASN 41 HD21 0.01 0.03 0.16 -0.04 7.03 7.18 2khlA12 ASN 41 HD22 0.01 0.02 -0.08 -0.04 7.74 7.65 2khlA12 PRO 42 HA 0.17 0.08 0.49 -0.51 4.44 4.68 2khlA12 PRO 42 HB2 0.13 -0.14 -0.20 -0.04 2.28 2.03 2khlA12 PRO 42 HB3 0.47 0.02 -0.43 -0.04 2.02 2.03 2khlA12 PRO 42 HG2 -0.19 -0.03 -0.06 -0.04 2.03 1.70 2khlA12 PRO 42 HG3 -0.69 0.08 -0.04 -0.04 2.03 1.34 2khlA12 PRO 42 HD2 -0.10 0.04 0.00 -0.04 3.68 3.59 2khlA12 PRO 42 HD3 -0.25 0.18 -0.74 -0.04 3.65 2.80 2khlA12 ASP 43 H 0.19 0.70 0.29 -0.55 8.40 9.03 2khlA12 ASP 43 HA 0.05 0.11 0.79 -0.75 4.63 4.82 2khlA12 ASP 43 HB2 0.08 -0.11 0.09 -0.04 2.71 2.73 2khlA12 ASP 43 HB3 0.06 0.05 0.17 -0.04 2.70 2.94 2khlA12 ILE 44 H 0.05 0.41 -0.16 -0.55 8.25 8.00 2khlA12 ILE 44 HA 0.09 -0.13 0.48 -0.75 4.18 3.87 2khlA12 ILE 44 HB 0.04 0.06 0.07 -0.04 1.89 2.02 2khlA12 ILE 44 HG12 0.08 -0.10 -0.04 -0.04 1.49 1.40 2khlA12 ILE 44 HG13 0.04 -0.01 -0.06 -0.04 1.21 1.13 2khlA12 ILE 44 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 2khlA12 ILE 44 HD13 0.05 0.01 -0.23 -0.04 0.88 0.67 2khlA12 ILE 45 H 0.05 0.42 0.39 -0.55 8.25 8.56 2khlA12 ILE 45 HA -0.04 0.19 0.95 -0.75 4.18 4.53 2khlA12 ILE 45 HB -0.13 0.00 0.09 -0.04 1.89 1.81 2khlA12 ILE 45 HG12 -0.05 -0.11 -0.19 -0.04 1.49 1.09 2khlA12 ILE 45 HG13 -0.22 -0.02 -0.07 -0.04 1.21 0.87 2khlA12 ILE 45 HG23 -0.08 0.08 -0.09 -0.04 0.93 0.79 2khlA12 ILE 45 HD13 -0.05 0.03 0.11 -0.04 0.88 0.93 2khlA12 ARG 46 H -0.05 0.30 0.17 -0.55 8.46 8.33 2khlA12 ARG 46 HA 0.00 0.18 0.98 -0.75 4.34 4.74 2khlA12 ARG 46 HB2 -0.01 -0.00 -0.08 -0.04 1.90 1.77 2khlA12 ARG 46 HB3 -0.01 -0.01 -0.14 -0.04 1.80 1.60 2khlA12 ARG 46 HG2 0.01 0.02 -0.08 -0.04 1.67 1.57 2khlA12 ARG 46 HG3 0.01 -0.02 -0.17 -0.04 1.67 1.44 2khlA12 ARG 46 HD2 0.01 -0.02 -0.17 -0.04 3.22 3.00 2khlA12 ARG 46 HD3 0.01 0.02 -0.18 -0.04 3.22 3.03 2khlA12 LEU 47 H -0.14 0.65 0.28 -0.55 8.37 8.61 2khlA12 LEU 47 HA -0.12 0.24 1.04 -0.75 4.35 4.76 2khlA12 LEU 47 HB2 -0.22 0.03 0.01 -0.04 1.64 1.42 2khlA12 LEU 47 HB3 -0.76 -0.08 -0.10 -0.04 1.64 0.65 2khlA12 LEU 47 HG -0.20 -0.09 -0.30 -0.04 1.64 1.00 2khlA12 LEU 47 HD13 -0.11 0.02 -0.21 -0.04 0.93 0.59 2khlA12 LEU 47 HD23 -0.34 0.03 -0.22 -0.04 0.89 0.33 2khlA12 ARG 48 H 0.02 0.55 0.26 -0.55 8.46 8.74 2khlA12 ARG 48 HA 0.01 0.49 1.05 -0.75 4.34 5.14 2khlA12 ARG 48 HB2 0.00 -0.02 -0.17 -0.04 1.90 1.67 2khlA12 ARG 48 HB3 0.03 0.00 0.05 -0.04 1.80 1.84 2khlA12 ARG 48 HG2 0.03 0.02 -0.27 -0.04 1.67 1.41 2khlA12 ARG 48 HG3 0.03 0.00 -0.21 -0.04 1.67 1.45 2khlA12 ARG 48 HD2 0.02 -0.03 -0.11 -0.04 3.22 3.05 2khlA12 ARG 48 HD3 0.02 -0.05 -0.09 -0.04 3.22 3.06 2khlA12 GLU 49 H 0.15 0.18 0.15 -0.55 8.60 8.54 2khlA12 GLU 49 HA -0.38 0.16 0.67 -0.75 4.29 3.98 2khlA12 GLU 49 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.11 2khlA12 GLU 49 HB3 -0.07 -0.13 0.05 -0.04 1.99 1.80 2khlA12 GLU 49 HG2 -0.31 0.01 0.02 -0.04 2.34 2.02 2khlA12 GLU 49 HG3 -1.13 0.23 0.09 -0.04 2.34 1.49 2khlA12 ARG 50 H -0.22 0.32 0.18 -0.55 8.46 8.19 2khlA12 ARG 50 HA -0.02 0.05 0.12 -0.75 4.34 3.73 2khlA12 ARG 50 HB2 -0.06 0.00 0.14 -0.04 1.90 1.94 2khlA12 ARG 50 HB3 -0.03 0.03 0.00 -0.04 1.80 1.76 2khlA12 ARG 50 HG2 -0.01 0.00 -0.16 -0.04 1.67 1.46 2khlA12 ARG 50 HG3 -0.10 0.12 -0.14 -0.04 1.67 1.50 2khlA12 ARG 50 HD2 -0.00 0.01 -0.07 -0.04 3.22 3.12 2khlA12 ARG 50 HD3 -0.00 -0.01 -0.10 -0.04 3.22 3.07 2khlA12 GLY 51 H -0.01 0.21 0.19 -0.55 8.43 8.27 2khlA12 GLY 51 HA2 -0.01 0.02 0.35 -0.51 4.01 3.87 2khlA12 GLY 51 HA3 -0.02 0.11 0.58 -0.51 4.01 4.17 2khlA12 THR 52 H -0.02 0.44 -0.37 -0.55 8.28 7.79 2khlA12 THR 52 HA 0.00 0.14 0.59 -0.75 4.39 4.37 2khlA12 THR 52 HB 0.02 -0.34 0.18 -0.04 4.32 4.13 2khlA12 THR 52 HG23 -0.03 0.06 -0.20 -0.04 1.22 1.01 2khlA12 LYS 53 H 0.02 0.03 0.14 -0.55 8.42 8.05 2khlA12 LYS 53 HA 0.02 0.25 0.74 -0.75 4.32 4.58 2khlA12 LYS 53 HB2 0.03 -0.05 -0.24 -0.04 1.87 1.57 2khlA12 LYS 53 HB3 0.02 0.14 0.09 -0.04 1.79 2.01 2khlA12 LYS 53 HG2 0.01 -0.07 -0.03 -0.04 1.46 1.33 2khlA12 LYS 53 HG3 0.02 0.03 -0.03 -0.04 1.46 1.44 2khlA12 LYS 53 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 2khlA12 LYS 53 HD3 0.02 0.03 0.02 -0.04 1.68 1.70 2khlA12 LYS 53 HE2 0.01 0.00 -0.10 -0.04 2.99 2.86 2khlA12 LYS 53 HE3 0.01 0.13 -0.48 -0.04 2.99 2.61 2khlA12 LYS 54 H 0.06 -0.11 -0.03 -0.55 8.42 7.78 2khlA12 LYS 54 HA 0.11 -0.05 0.40 -0.75 4.32 4.02 2khlA12 LYS 54 HB2 0.18 -0.09 0.20 -0.04 1.87 2.12 2khlA12 LYS 54 HB3 0.29 0.11 0.02 -0.04 1.79 2.18 2khlA12 LYS 54 HG2 0.10 -0.05 0.15 -0.04 1.46 1.62 2khlA12 LYS 54 HG3 0.07 -0.10 0.16 -0.04 1.46 1.55 2khlA12 LYS 54 HD2 0.14 0.01 0.04 -0.04 1.69 1.84 2khlA12 LYS 54 HD3 0.18 0.06 0.02 -0.04 1.68 1.90 2khlA12 LYS 54 HE2 0.07 0.06 0.01 -0.04 2.99 3.09 2khlA12 LYS 54 HE3 0.06 0.09 0.02 -0.04 2.99 3.13 2khlA12 VAL 55 H 0.08 0.16 0.01 -0.55 8.24 7.95 2khlA12 VAL 55 HA -0.01 0.32 0.98 -0.75 4.13 4.68 2khlA12 VAL 55 HB 0.04 -0.07 0.03 -0.04 2.12 2.07 2khlA12 VAL 55 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.71 2khlA12 VAL 55 HG23 0.02 0.06 -0.17 -0.04 0.95 0.82 2khlA12 HIS 56 H -0.21 0.63 0.19 -0.55 8.41 8.47 2khlA12 HIS 56 HA 0.03 0.16 1.06 -0.75 4.63 5.12 2khlA12 HIS 56 HB2 0.36 0.02 -0.06 -0.04 3.26 3.54 2khlA12 HIS 56 HB3 0.12 -0.02 0.02 -0.04 3.20 3.27 2khlA12 HIS 56 HD2 0.21 -0.09 -0.18 -0.04 6.97 6.87 2khlA12 HIS 56 HE1 -0.68 -0.02 -0.13 -0.04 7.75 6.87 2khlA12 VAL 57 H 0.04 0.51 0.26 -0.55 8.24 8.50 2khlA12 VAL 57 HA 0.14 0.24 1.08 -0.75 4.13 4.83 2khlA12 VAL 57 HB 0.01 -0.01 0.20 -0.04 2.12 2.28 2khlA12 VAL 57 HG13 0.04 0.01 -0.15 -0.04 0.97 0.83 2khlA12 VAL 57 HG23 0.02 -0.01 -0.22 -0.04 0.95 0.70 2khlA12 PHE 58 H 0.34 0.46 0.22 -0.55 8.34 8.81 2khlA12 PHE 58 HA 0.05 0.32 0.92 -0.75 4.62 5.16 2khlA12 PHE 58 HB2 0.01 0.02 -0.09 -0.04 3.15 3.06 2khlA12 PHE 58 HB3 0.04 -0.14 -0.30 -0.04 3.06 2.61 2khlA12 PHE 58 HD2 0.05 -0.02 -0.35 -0.04 7.28 6.92 2khlA12 PHE 58 HE2 0.06 -0.06 -0.16 -0.04 7.38 7.19 2khlA12 PHE 58 HZ -0.24 -0.15 -0.43 -0.04 7.32 6.46 2khlA12 LYS 59 H 0.18 0.39 0.23 -0.55 8.42 8.67 2khlA12 LYS 59 HA 0.17 0.01 0.80 -0.75 4.32 4.55 2khlA12 LYS 59 HB2 0.34 -0.02 0.10 -0.04 1.87 2.24 2khlA12 LYS 59 HB3 0.17 0.05 -0.02 -0.04 1.79 1.95 2khlA12 LYS 59 HG2 0.08 -0.01 0.02 -0.04 1.46 1.51 2khlA12 LYS 59 HG3 0.12 0.06 0.16 -0.04 1.46 1.75 2khlA12 LYS 59 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 2khlA12 LYS 59 HD3 0.03 0.01 0.01 -0.04 1.68 1.69 2khlA12 LYS 59 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 2khlA12 LYS 59 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.93 2khlA12 ALA 60 H 0.18 0.26 -0.08 -0.55 8.40 8.21 2khlA12 ALA 60 HA 0.12 0.31 1.09 -0.75 4.34 5.10 2khlA12 ALA 60 HB3 0.00 0.01 0.02 -0.04 1.41 1.41 2khlA12 TRP 61 H -0.12 0.62 0.27 -0.55 7.97 8.19 2khlA12 TRP 61 HA 0.04 0.12 0.45 -0.75 4.62 4.47 2khlA12 TRP 61 HB2 0.07 0.06 -0.02 -0.04 3.23 3.29 2khlA12 TRP 61 HB3 0.06 -0.04 -0.18 -0.04 3.23 3.03 2khlA12 TRP 61 HD1 0.19 0.03 -0.54 -0.04 7.22 6.86 2khlA12 TRP 61 HE1 0.23 -0.03 -0.19 -0.04 10.20 10.17 2khlA12 TRP 61 HE3 0.08 -0.11 -0.65 -0.04 7.59 6.88 2khlA12 TRP 61 HZ2 -0.14 -0.00 -0.11 -0.04 7.44 7.15 2khlA12 TRP 61 HZ3 0.06 0.05 -0.22 -0.04 7.13 6.98 2khlA12 TRP 61 HH2 -0.02 0.01 -0.15 -0.04 7.19 6.99 2khlA12 LYS 62 H 0.35 0.66 0.16 -0.55 8.42 9.04 2khlA12 LYS 62 HA -0.38 0.25 0.88 -0.75 4.32 4.31 2khlA12 LYS 62 HB2 0.00 -0.02 0.17 -0.04 1.87 1.99 2khlA12 LYS 62 HB3 -0.08 -0.06 -0.04 -0.04 1.79 1.57 2khlA12 LYS 62 HG2 -0.26 -0.06 -0.20 -0.04 1.46 0.90 2khlA12 LYS 62 HG3 -0.17 0.05 -0.02 -0.04 1.46 1.27 2khlA12 LYS 62 HD2 -0.09 -0.13 -0.12 -0.04 1.69 1.31 2khlA12 LYS 62 HD3 -0.04 0.49 0.02 -0.04 1.68 2.11 2khlA12 LYS 62 HE2 -0.03 -0.08 0.05 -0.04 2.99 2.89 2khlA12 LYS 62 HE3 -0.07 -0.10 -0.07 -0.04 2.99 2.71 2khlA12 GLU 63 H -0.25 0.48 0.23 -0.55 8.60 8.52 2khlA12 GLU 63 HA 0.17 0.17 0.73 -0.75 4.29 4.61 2khlA12 GLU 63 HB2 0.30 -0.02 0.09 -0.04 2.09 2.41 2khlA12 GLU 63 HB3 0.63 -0.05 -0.31 -0.04 1.99 2.21 2khlA12 GLU 63 HG2 1.09 0.02 -0.15 -0.04 2.34 3.26 2khlA12 GLU 63 HG3 0.53 0.02 -0.46 -0.04 2.34 2.38 2khlA12 ILE 64 H 0.16 0.16 0.13 -0.55 8.25 8.14 2khlA12 ILE 64 HA 0.17 0.51 1.15 -0.75 4.18 5.26 2khlA12 ILE 64 HB 0.06 -0.03 -0.05 -0.04 1.89 1.82 2khlA12 ILE 64 HG12 0.06 -0.01 -0.29 -0.04 1.49 1.21 2khlA12 ILE 64 HG13 0.07 0.15 -0.01 -0.04 1.21 1.38 2khlA12 ILE 64 HG23 0.06 -0.02 0.08 -0.04 0.93 1.01 2khlA12 ILE 64 HD13 0.03 -0.03 -0.15 -0.04 0.88 0.70 2khlA12 VAL 65 H 0.23 0.31 0.13 -0.55 8.24 8.37 2khlA12 VAL 65 HA 0.10 0.06 0.73 -0.75 4.13 4.27 2khlA12 VAL 65 HB 0.03 0.05 0.00 -0.04 2.12 2.16 2khlA12 VAL 65 HG13 0.09 -0.01 -0.10 -0.04 0.97 0.91 2khlA12 VAL 65 HG23 0.03 0.02 -0.15 -0.04 0.95 0.81 2khlA12 ASP 66 H 0.03 0.08 0.16 -0.55 8.40 8.13 2khlA12 ASP 66 HA 0.01 0.20 0.91 -0.75 4.63 5.00 2khlA12 ASP 66 HB2 -0.00 0.05 -0.01 -0.04 2.71 2.71 2khlA12 ASP 66 HB3 0.01 -0.01 0.10 -0.04 2.70 2.75 2khlA12 ALA 67 H -0.02 0.74 0.33 -0.55 8.40 8.90 2khlA12 ALA 67 HA -0.05 0.04 0.59 -0.75 4.34 4.17 2khlA12 ALA 67 HB3 -0.09 -0.04 0.08 -0.04 1.41 1.32 2khlA12 PRO 68 HA -0.03 0.10 0.34 -0.51 4.44 4.34 2khlA12 PRO 68 HB2 -0.03 -0.10 -0.03 -0.04 2.28 2.08 2khlA12 PRO 68 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 2khlA12 PRO 68 HG2 -0.03 0.03 -0.04 -0.04 2.03 1.94 2khlA12 PRO 68 HG3 -0.03 0.10 0.06 -0.04 2.03 2.12 2khlA12 PRO 68 HD2 -0.06 0.08 -0.02 -0.04 3.68 3.64 2khlA12 PRO 68 HD3 -0.05 0.19 0.26 -0.04 3.65 4.01 2khlA12 LYS 69 H -0.02 0.11 0.12 -0.55 8.42 8.07 2khlA12 LYS 69 HA -0.03 0.11 0.46 -0.75 4.32 4.11 2khlA12 LYS 69 HB2 -0.02 -0.11 0.14 -0.04 1.87 1.84 2khlA12 LYS 69 HB3 -0.02 0.05 0.05 -0.04 1.79 1.83 2khlA12 LYS 69 HG2 -0.02 -0.03 0.13 -0.04 1.46 1.50 2khlA12 LYS 69 HG3 -0.01 0.02 0.06 -0.04 1.46 1.48 2khlA12 LYS 69 HD2 -0.02 0.02 0.05 -0.04 1.69 1.71 2khlA12 LYS 69 HD3 -0.02 0.01 0.02 -0.04 1.68 1.66 2khlA12 LYS 69 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.96 2khlA12 LYS 69 HE3 -0.01 -0.00 0.02 -0.04 2.99 2.96 2khlA12 ASN 70 H -0.03 0.03 -0.09 -0.55 8.53 7.90 2khlA12 ASN 70 HA -0.03 0.12 0.43 -0.75 4.76 4.52 2khlA12 ASN 70 HB2 -0.02 -0.04 0.04 -0.04 2.88 2.81 2khlA12 ASN 70 HB3 -0.02 0.02 0.15 -0.04 2.79 2.90 2khlA12 ASN 70 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 2khlA12 ASN 70 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 2khlA12 ARG 71 H -0.06 0.47 -1.04 -0.55 8.46 7.27 2khlA12 ARG 71 HA -0.12 -0.01 0.50 -0.75 4.34 3.95 2khlA12 ARG 71 HB2 -0.20 0.04 0.03 -0.04 1.90 1.74 2khlA12 ARG 71 HB3 -0.10 0.07 -0.07 -0.04 1.80 1.65 2khlA12 ARG 71 HG2 -0.08 0.10 0.02 -0.04 1.67 1.66 2khlA12 ARG 71 HG3 -0.13 -0.10 -0.22 -0.04 1.67 1.18 2khlA12 ARG 71 HD2 -0.19 0.48 -0.03 -0.04 3.22 3.44 2khlA12 ARG 71 HD3 -0.11 -0.11 -0.07 -0.04 3.22 2.90 2khlA12 PRO 72 HA -0.13 0.07 0.51 -0.51 4.44 4.37 2khlA12 PRO 72 HB2 -1.64 -0.16 0.04 -0.04 2.28 0.48 2khlA12 PRO 72 HB3 -0.10 0.02 0.11 -0.04 2.02 2.02 2khlA12 PRO 72 HG2 -0.42 0.03 0.08 -0.04 2.03 1.68 2khlA12 PRO 72 HG3 -0.07 0.06 0.09 -0.04 2.03 2.07 2khlA12 PRO 72 HD2 -0.42 0.15 0.20 -0.04 3.68 3.57 2khlA12 PRO 72 HD3 -0.17 0.16 0.23 -0.04 3.65 3.82 2khlA12 ALA 73 H -0.04 0.13 0.14 -0.55 8.40 8.08 2khlA12 ALA 73 HA -0.08 0.18 0.17 -0.75 4.34 3.85 2khlA12 ALA 73 HB3 0.04 0.00 0.10 -0.04 1.41 1.52 2khlA12 TRP 74 H -0.56 -0.07 -0.83 -0.55 7.97 5.97 2khlA12 TRP 74 HA 0.01 0.22 0.88 -0.75 4.62 4.96 2khlA12 TRP 74 HB2 0.01 0.02 0.01 -0.04 3.23 3.22 2khlA12 TRP 74 HB3 0.00 -0.02 -0.07 -0.04 3.23 3.10 2khlA12 TRP 74 HD1 0.00 -0.04 -0.05 -0.04 7.22 7.09 2khlA12 TRP 74 HE1 0.00 0.00 -0.00 -0.04 10.20 10.16 2khlA12 TRP 74 HE3 0.01 0.02 -0.42 -0.04 7.59 7.16 2khlA12 TRP 74 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.38 2khlA12 TRP 74 HZ3 0.03 0.01 -0.08 -0.04 7.13 7.05 2khlA12 TRP 74 HH2 0.03 0.01 -0.04 -0.04 7.19 7.14 2khlA12 MET 75 H -1.03 0.13 -0.14 -0.55 8.47 6.89 2khlA12 MET 75 HA -0.16 0.17 0.71 -0.75 4.52 4.49 2khlA12 MET 75 HB2 -2.88 -0.12 -0.00 -0.04 2.15 -0.89 2khlA12 MET 75 HB3 -0.90 0.02 0.08 -0.04 2.03 1.20 2khlA12 MET 75 HG2 -0.21 0.21 -0.22 -0.04 2.63 2.36 2khlA12 MET 75 HG3 -0.08 -0.02 -0.03 -0.04 2.56 2.39 2khlA12 MET 75 HE3 -0.33 -0.01 -0.03 -0.04 2.10 1.69 2khlA12 PRO 76 HA -0.07 0.01 0.36 -0.51 4.44 4.23 2khlA12 PRO 76 HB2 -0.01 0.17 0.01 -0.04 2.28 2.41 2khlA12 PRO 76 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.03 2khlA12 PRO 76 HG2 0.02 0.02 0.10 -0.04 2.03 2.14 2khlA12 PRO 76 HG3 0.02 0.04 0.06 -0.04 2.03 2.10 2khlA12 PRO 76 HD2 0.01 0.05 0.16 -0.04 3.68 3.86 2khlA12 PRO 76 HD3 0.04 0.34 0.32 -0.04 3.65 4.31 2khlA12 GLU 77 H -0.06 0.11 0.14 -0.55 8.60 8.25 2khlA12 GLU 77 HA -0.06 0.10 0.41 -0.75 4.29 3.99 2khlA12 GLU 77 HB2 -0.02 -0.10 0.13 -0.04 2.09 2.06 2khlA12 GLU 77 HB3 -0.02 0.02 0.05 -0.04 1.99 2.00 2khlA12 GLU 77 HG2 -0.02 -0.02 0.05 -0.04 2.34 2.30 2khlA12 GLU 77 HG3 -0.04 0.11 0.09 -0.04 2.34 2.45 2khlA12 LYS 78 H -0.01 0.03 -0.18 -0.55 8.42 7.70 2khlA12 LYS 78 HA 0.01 0.36 1.12 -0.75 4.32 5.06 2khlA12 LYS 78 HB2 0.01 -0.06 0.06 -0.04 1.87 1.84 2khlA12 LYS 78 HB3 0.02 -0.01 -0.05 -0.04 1.79 1.71 2khlA12 LYS 78 HG2 0.00 -0.07 -0.16 -0.04 1.46 1.19 2khlA12 LYS 78 HG3 0.01 -0.03 -0.05 -0.04 1.46 1.35 2khlA12 LYS 78 HD2 0.03 0.01 -0.12 -0.04 1.69 1.57 2khlA12 LYS 78 HD3 0.01 0.24 0.09 -0.04 1.68 1.98 2khlA12 LYS 78 HE2 0.02 -0.06 -0.03 -0.04 2.99 2.88 2khlA12 LYS 78 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 2khlA12 ILE 79 H 0.05 0.30 0.18 -0.55 8.25 8.24 2khlA12 ILE 79 HA 0.04 0.08 0.75 -0.75 4.18 4.29 2khlA12 ILE 79 HB 0.10 -0.03 -0.13 -0.04 1.89 1.79 2khlA12 ILE 79 HG12 -0.00 -0.04 -0.18 -0.04 1.49 1.23 2khlA12 ILE 79 HG13 0.01 0.18 -0.48 -0.04 1.21 0.87 2khlA12 ILE 79 HG23 0.04 0.02 -0.01 -0.04 0.93 0.95 2khlA12 ILE 79 HD13 0.12 -0.03 0.02 -0.04 0.88 0.95 2khlA12 SER 80 H 0.02 0.23 0.16 -0.55 8.46 8.32 2khlA12 SER 80 HA -0.01 0.31 1.07 -0.75 4.49 5.11 2khlA12 SER 80 HB2 0.00 -0.06 -0.08 -0.04 3.95 3.78 2khlA12 SER 80 HB3 -0.03 0.00 0.08 -0.04 3.93 3.95 2khlA12 LYS 81 H -0.41 0.50 0.28 -0.55 8.42 8.24 2khlA12 LYS 81 HA -0.26 0.15 0.90 -0.75 4.32 4.36 2khlA12 LYS 81 HB2 -0.08 -0.10 -0.38 -0.04 1.87 1.26 2khlA12 LYS 81 HB3 -0.84 0.02 -0.08 -0.04 1.79 0.85 2khlA12 LYS 81 HG2 0.06 -0.08 -0.00 -0.04 1.46 1.40 2khlA12 LYS 81 HG3 -0.18 0.11 0.14 -0.04 1.46 1.49 2khlA12 LYS 81 HD2 -0.02 -0.07 0.06 -0.04 1.69 1.61 2khlA12 LYS 81 HD3 -0.08 0.14 0.21 -0.04 1.68 1.90 2khlA12 LYS 81 HE2 0.06 -0.07 -0.20 -0.04 2.99 2.73 2khlA12 LYS 81 HE3 0.14 -0.04 -0.04 -0.04 2.99 3.01 2khlA12 PRO 82 HA -0.37 0.24 0.78 -0.51 4.44 4.59 2khlA12 PRO 82 HB2 -0.17 -0.09 -0.06 -0.04 2.28 1.92 2khlA12 PRO 82 HB3 -0.15 0.14 0.04 -0.04 2.02 2.01 2khlA12 PRO 82 HG2 -0.11 -0.02 0.03 -0.04 2.03 1.89 2khlA12 PRO 82 HG3 -0.13 0.09 0.00 -0.04 2.03 1.96 2khlA12 PRO 82 HD2 -0.18 0.07 0.26 -0.04 3.68 3.79 2khlA12 PRO 82 HD3 -0.19 0.13 0.06 -0.04 3.65 3.62 2khlA12 PHE 83 H -0.34 0.47 0.39 -0.55 8.34 8.30 2khlA12 PHE 83 HA -0.44 0.13 0.85 -0.75 4.62 4.41 2khlA12 PHE 83 HB2 -1.92 -0.01 -0.17 -0.04 3.15 1.00 2khlA12 PHE 83 HB3 -1.88 -0.02 -0.09 -0.04 3.06 1.02 2khlA12 PHE 83 HD2 -0.35 -0.03 -0.08 -0.04 7.28 6.78 2khlA12 PHE 83 HE2 0.02 -0.07 -0.12 -0.04 7.38 7.17 2khlA12 PHE 83 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.22 2khlA12 VAL 84 H -0.28 0.27 0.19 -0.55 8.24 7.87 2khlA12 VAL 84 HA 0.01 0.41 0.86 -0.75 4.13 4.66 2khlA12 VAL 84 HB 0.15 -0.07 -0.19 -0.04 2.12 1.97 2khlA12 VAL 84 HG13 0.02 -0.03 -0.29 -0.04 0.97 0.63 2khlA12 VAL 84 HG23 -0.11 0.06 -0.38 -0.04 0.95 0.48 2khlA12 LYS 85 H 0.30 0.34 0.03 -0.55 8.42 8.53 2khlA12 LYS 85 HA 0.15 0.13 0.84 -0.75 4.32 4.68 2khlA12 LYS 85 HB2 0.36 0.08 -0.09 -0.04 1.87 2.18 2khlA12 LYS 85 HB3 0.37 0.00 0.13 -0.04 1.79 2.25 2khlA12 LYS 85 HG2 0.12 0.02 -0.05 -0.04 1.46 1.51 2khlA12 LYS 85 HG3 0.09 -0.09 -0.27 -0.04 1.46 1.15 2khlA12 LYS 85 HD2 0.05 0.00 -0.13 -0.04 1.69 1.56 2khlA12 LYS 85 HD3 0.10 0.00 -0.01 -0.04 1.68 1.73 2khlA12 LYS 85 HE2 0.01 -0.01 -0.21 -0.04 2.99 2.74 2khlA12 LYS 85 HE3 0.01 0.03 -0.05 -0.04 2.99 2.94 2khlA12 LYS 86 H -0.04 0.17 0.04 -0.55 8.42 8.05 2khlA12 LYS 86 HA -0.48 0.23 0.76 -0.75 4.32 4.08 2khlA12 LYS 86 HB2 -1.05 -0.06 0.04 -0.04 1.87 0.76 2khlA12 LYS 86 HB3 -0.29 0.01 0.17 -0.04 1.79 1.64 2khlA12 LYS 86 HG2 -0.32 0.04 -0.21 -0.04 1.46 0.93 2khlA12 LYS 86 HG3 -0.88 0.02 -0.07 -0.04 1.46 0.49 2khlA12 LYS 86 HD2 -0.45 -0.06 -0.07 -0.04 1.69 1.07 2khlA12 LYS 86 HD3 -0.22 0.01 -0.04 -0.04 1.68 1.39 2khlA12 LYS 86 HE2 -0.15 0.03 -0.09 -0.04 2.99 2.74 2khlA12 LYS 86 HE3 -0.21 -0.02 -0.06 -0.04 2.99 2.66 2khlA12 GLU 87 H -0.09 0.37 0.46 -0.55 8.60 8.80 2khlA12 GLU 87 HA -0.04 0.18 0.83 -0.75 4.29 4.51 2khlA12 GLU 87 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.08 2khlA12 GLU 87 HB3 0.02 0.00 -0.05 -0.04 1.99 1.92 2khlA12 GLU 87 HG2 0.03 -0.00 0.10 -0.04 2.34 2.42 2khlA12 GLU 87 HG3 -0.00 0.01 0.03 -0.04 2.34 2.33 2khlA12 ARG 88 H -0.05 0.22 0.31 -0.55 8.46 8.39 2khlA12 ARG 88 HA -0.03 0.22 1.00 -0.75 4.34 4.79 2khlA12 ARG 88 HB2 -0.01 0.00 -0.08 -0.04 1.90 1.78 2khlA12 ARG 88 HB3 -0.00 -0.04 0.01 -0.04 1.80 1.73 2khlA12 ARG 88 HG2 -0.00 0.08 -0.02 -0.04 1.67 1.68 2khlA12 ARG 88 HG3 -0.01 0.03 0.11 -0.04 1.67 1.77 2khlA12 ARG 88 HD2 -0.00 -0.00 -0.02 -0.04 3.22 3.15 2khlA12 ARG 88 HD3 0.00 -0.03 -0.08 -0.04 3.22 3.07 2khlA12 ILE 89 H -0.01 0.28 0.24 -0.55 8.25 8.21 2khlA12 ILE 89 HA 0.01 0.15 0.94 -0.75 4.18 4.54 2khlA12 ILE 89 HB -0.02 -0.01 -0.02 -0.04 1.89 1.80 2khlA12 ILE 89 HG12 -0.08 -0.04 -0.64 -0.04 1.49 0.68 2khlA12 ILE 89 HG13 -0.06 -0.01 -0.11 -0.04 1.21 1.00 2khlA12 ILE 89 HG23 0.02 0.03 0.03 -0.04 0.93 0.97 2khlA12 ILE 89 HD13 -0.05 -0.01 0.18 -0.04 0.88 0.97 2khlA12 GLU 90 H 0.03 0.44 0.35 -0.55 8.60 8.87 2khlA12 GLU 90 HA 0.01 0.15 0.81 -0.75 4.29 4.51 2khlA12 GLU 90 HB2 0.03 0.05 0.02 -0.04 2.09 2.15 2khlA12 GLU 90 HB3 0.02 -0.05 0.15 -0.04 1.99 2.06 2khlA12 GLU 90 HG2 0.02 -0.13 -0.64 -0.04 2.34 1.54 2khlA12 GLU 90 HG3 0.02 0.02 -0.14 -0.04 2.34 2.19 2khlA12 LYS 91 H 0.02 0.15 0.15 -0.55 8.42 8.19 2khlA12 LYS 91 HA 0.03 0.01 0.41 -0.75 4.32 4.02 2khlA12 LYS 91 HB2 0.02 0.10 0.04 -0.04 1.87 1.99 2khlA12 LYS 91 HB3 0.02 -0.01 0.10 -0.04 1.79 1.85 2khlA12 LYS 91 HG2 0.02 -0.06 0.20 -0.04 1.46 1.57 2khlA12 LYS 91 HG3 0.02 0.04 0.12 -0.04 1.46 1.60 2khlA12 LYS 91 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 2khlA12 LYS 91 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 2khlA12 LYS 91 HE2 0.01 -0.01 0.05 -0.04 2.99 3.00 2khlA12 LYS 91 HE3 0.01 -0.00 0.06 -0.04 2.99 3.02 2khlA12 LEU 92 H 0.04 0.14 0.26 -0.55 8.37 8.26 2khlA12 LEU 92 HA 0.07 -0.03 0.20 -0.75 4.35 3.83 2khlA12 LEU 92 HB2 0.05 0.08 0.01 -0.04 1.64 1.74 2khlA12 LEU 92 HB3 0.09 -0.14 0.13 -0.04 1.64 1.68 2khlA12 LEU 92 HG 0.06 0.12 0.17 -0.04 1.64 1.95 2khlA12 LEU 92 HD13 0.07 0.00 0.01 -0.04 0.93 0.96 2khlA12 LEU 92 HD23 0.14 -0.06 -0.09 -0.04 0.89 0.84 2khlA12 GLU 93 H 0.06 -0.01 0.07 -0.55 8.60 8.17 2khlA12 GLU 93 HA 0.02 0.29 0.53 -0.75 4.29 4.38 2khlA12 GLU 93 HB2 0.02 0.23 -0.10 -0.04 2.09 2.20 2khlA12 GLU 93 HB3 0.02 -0.62 0.23 -0.04 1.99 1.58 2khlA12 GLU 93 HG2 0.01 0.04 0.09 -0.04 2.34 2.44 2khlA12 GLU 93 HG3 0.01 0.10 0.06 -0.04 2.34 2.47