============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 1 0.840 -13.291 12.285 0.375 -99.200 -91.000 TRP 3 1.040 -9.551 10.805 3.156 -99.200 -91.000 TRP6 3 1.020 -10.958 9.252 2.075 -99.200 -91.000 TYR 6 0.840 -16.497 7.533 4.192 -99.200 -91.000 TYR 31 0.840 -3.657 9.796 2.703 -99.200 -91.000 PHE 44 1.000 -3.267 5.033 21.595 -99.200 -91.000 TRP 47 1.040 -1.199 10.978 13.392 -99.200 -91.000 TRP6 47 1.020 -1.055 10.311 11.114 -99.200 -91.000 PHE 50 1.000 -3.090 3.461 11.952 -99.200 -91.000 TYR 51 0.840 5.607 9.241 10.120 -99.200 -91.000 TYR 55 0.840 11.777 2.009 12.714 -99.200 -91.000 PHE 81 1.000 -0.985 -4.357 -1.134 -99.200 -91.000 TYR 85 0.840 10.019 -11.090 -2.459 -99.200 -91.000 TRP 91 1.040 9.930 -3.863 10.475 -99.200 -91.000 TRP6 91 1.020 10.670 -3.795 12.721 -99.200 -91.000 TYR 97 0.840 1.689 -5.120 12.691 -99.200 -91.000 PHE 99 1.000 3.104 -11.486 2.772 -99.200 -91.000 PHE 108 1.000 -17.002 -7.982 1.145 -99.200 -91.000 TYR 111 0.840 -17.757 -3.127 -6.392 -99.200 -91.000 PHE 113 1.000 -12.384 -4.620 -2.727 -99.200 -91.000 HIS 126 0.900 -7.134 -8.345 8.155 -99.200 -91.000 TYR 140 0.840 -6.157 -9.018 13.615 -99.200 -91.000 PHE 158 1.000 -13.701 2.948 4.747 -99.200 -91.000 HIS 170 0.900 -22.399 10.913 -11.718 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jkfA1 TYR 5 HA -0.25 -0.04 0.13 -0.75 4.56 3.65 2jkfA1 TYR 5 HB2 -1.33 -0.13 -0.37 -0.04 3.06 1.19 2jkfA1 TYR 5 HB3 -0.59 0.00 -0.09 -0.04 2.98 2.26 2jkfA1 TYR 5 HD2 -0.57 -0.02 -0.02 -0.04 7.15 6.50 2jkfA1 TYR 5 HE2 -0.27 0.03 -0.02 -0.04 6.85 6.54 2jkfA1 SER 6 H -0.03 0.16 0.06 -0.55 8.46 8.10 2jkfA1 SER 6 HA 0.13 0.17 0.69 -0.75 4.49 4.73 2jkfA1 SER 6 HB2 0.06 0.11 0.17 -0.04 3.95 4.26 2jkfA1 SER 6 HB3 0.03 0.03 0.22 -0.04 3.93 4.17 2jkfA1 TRP 7 H 0.38 0.31 -0.08 -0.55 7.97 8.04 2jkfA1 TRP 7 HA 0.12 0.12 0.21 -0.75 4.62 4.32 2jkfA1 TRP 7 HB2 0.05 0.00 0.03 -0.04 3.23 3.27 2jkfA1 TRP 7 HB3 0.01 -0.02 -0.05 -0.04 3.23 3.13 2jkfA1 TRP 7 HD1 0.18 0.06 -0.02 -0.04 7.22 7.40 2jkfA1 TRP 7 HE1 0.03 0.08 -0.02 -0.04 10.20 10.25 2jkfA1 TRP 7 HE3 0.16 -0.11 -0.04 -0.04 7.59 7.55 2jkfA1 TRP 7 HZ2 -0.51 0.06 -0.04 -0.04 7.44 6.91 2jkfA1 TRP 7 HZ3 0.07 0.01 -0.07 -0.04 7.13 7.09 2jkfA1 TRP 7 HH2 -0.40 0.05 -0.05 -0.04 7.19 6.75 2jkfA1 ASP 8 H 0.20 0.08 -0.35 -0.55 8.40 7.78 2jkfA1 ASP 8 HA 0.07 0.07 0.24 -0.75 4.63 4.25 2jkfA1 ASP 8 HB2 0.09 -0.04 0.04 -0.04 2.71 2.76 2jkfA1 ASP 8 HB3 0.05 0.08 -0.08 -0.04 2.70 2.71 2jkfA1 SER 9 H 0.10 0.18 -0.15 -0.55 8.46 8.04 2jkfA1 SER 9 HA 0.06 0.07 0.40 -0.75 4.49 4.27 2jkfA1 SER 9 HB2 0.11 0.03 0.03 -0.04 3.95 4.09 2jkfA1 SER 9 HB3 0.07 0.04 0.05 -0.04 3.93 4.04 2jkfA1 TYR 10 H 0.23 0.20 -0.26 -0.55 8.29 7.91 2jkfA1 TYR 10 HA 0.09 0.05 0.30 -0.75 4.56 4.26 2jkfA1 TYR 10 HB2 0.02 0.01 0.06 -0.04 3.06 3.11 2jkfA1 TYR 10 HB3 0.25 0.08 0.05 -0.04 2.98 3.32 2jkfA1 TYR 10 HD2 0.37 -0.02 -0.06 -0.04 7.15 7.40 2jkfA1 TYR 10 HE2 0.04 0.02 -0.06 -0.04 6.85 6.81 2jkfA1 LEU 11 H 0.19 0.68 -0.09 -0.55 8.37 8.61 2jkfA1 LEU 11 HA -0.35 0.03 0.27 -0.75 4.35 3.55 2jkfA1 LEU 11 HB2 -0.05 0.06 0.02 -0.04 1.64 1.63 2jkfA1 LEU 11 HB3 -0.20 -0.06 -0.08 -0.04 1.64 1.26 2jkfA1 LEU 11 HG 0.22 0.17 -0.05 -0.04 1.64 1.94 2jkfA1 LEU 11 HD13 -0.15 -0.01 -0.31 -0.04 0.93 0.42 2jkfA1 LEU 11 HD23 -0.28 -0.01 -0.15 -0.04 0.89 0.41 2jkfA1 ASN 12 H -0.02 0.59 -0.25 -0.55 8.53 8.31 2jkfA1 ASN 12 HA -0.07 -0.07 0.40 -0.75 4.76 4.27 2jkfA1 ASN 12 HB2 -0.00 0.24 0.16 -0.04 2.88 3.23 2jkfA1 ASN 12 HB3 -0.01 0.05 0.03 -0.04 2.79 2.83 2jkfA1 ASN 12 HD21 -0.01 0.07 -0.02 -0.04 7.03 7.03 2jkfA1 ASN 12 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.67 2jkfA1 ASP 13 H -0.02 0.64 0.01 -0.55 8.40 8.48 2jkfA1 ASP 13 HA -0.02 0.05 0.40 -0.75 4.63 4.31 2jkfA1 ASP 13 HB2 0.01 0.04 0.13 -0.04 2.71 2.85 2jkfA1 ASP 13 HB3 0.01 -0.01 0.03 -0.04 2.70 2.68 2jkfA1 ARG 14 H -0.17 0.59 -0.11 -0.55 8.46 8.22 2jkfA1 ARG 14 HA -0.05 0.10 0.31 -0.75 4.34 3.95 2jkfA1 ARG 14 HB2 -0.10 -0.01 -0.05 -0.04 1.90 1.71 2jkfA1 ARG 14 HB3 0.06 -0.03 0.04 -0.04 1.80 1.83 2jkfA1 ARG 14 HG2 -0.62 0.32 0.18 -0.04 1.67 1.51 2jkfA1 ARG 14 HG3 -1.66 -0.07 -0.03 -0.04 1.67 -0.13 2jkfA1 ARG 14 HD2 -0.09 -0.07 -0.16 -0.04 3.22 2.86 2jkfA1 ARG 14 HD3 -0.05 -0.02 -0.04 -0.04 3.22 3.06 2jkfA1 LEU 15 H -0.20 0.25 -0.20 -0.55 8.37 7.67 2jkfA1 LEU 15 HA -0.14 0.22 0.98 -0.75 4.35 4.66 2jkfA1 LEU 15 HB2 -0.78 -0.05 -0.13 -0.04 1.64 0.64 2jkfA1 LEU 15 HB3 -0.38 0.09 0.09 -0.04 1.64 1.41 2jkfA1 LEU 15 HG -0.20 -0.05 -0.15 -0.04 1.64 1.20 2jkfA1 LEU 15 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.70 2jkfA1 LEU 15 HD23 -0.53 -0.02 -0.06 -0.04 0.89 0.23 2jkfA1 LEU 16 H -0.13 0.43 0.26 -0.55 8.37 8.38 2jkfA1 LEU 16 HA -0.06 0.02 0.27 -0.75 4.35 3.83 2jkfA1 LEU 16 HB2 -0.08 -0.02 0.04 -0.04 1.64 1.54 2jkfA1 LEU 16 HB3 -0.05 0.09 -0.01 -0.04 1.64 1.64 2jkfA1 LEU 16 HG -0.03 0.05 -0.08 -0.04 1.64 1.54 2jkfA1 LEU 16 HD13 -0.05 -0.03 -0.36 -0.04 0.93 0.45 2jkfA1 LEU 16 HD23 -0.03 -0.03 -0.42 -0.04 0.89 0.38 2jkfA1 ALA 17 H -0.06 0.33 -0.19 -0.55 8.40 7.93 2jkfA1 ALA 17 HA -0.02 0.03 0.32 -0.75 4.34 3.91 2jkfA1 ALA 17 HB3 -0.02 0.05 0.07 -0.04 1.41 1.46 2jkfA1 THR 18 H -0.04 0.26 -0.71 -0.55 8.28 7.23 2jkfA1 THR 18 HA -0.01 0.09 0.35 -0.75 4.39 4.06 2jkfA1 THR 18 HB -0.02 -0.05 0.06 -0.04 4.32 4.27 2jkfA1 THR 18 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.12 2jkfA1 ASN 19 H -0.02 0.44 -0.32 -0.55 8.53 8.08 2jkfA1 ASN 19 HA -0.02 0.08 0.31 -0.75 4.76 4.38 2jkfA1 ASN 19 HB2 -0.01 0.21 0.27 -0.04 2.88 3.32 2jkfA1 ASN 19 HB3 -0.01 -0.04 0.23 -0.04 2.79 2.92 2jkfA1 ASN 19 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.89 2jkfA1 ASN 19 HD22 -0.01 0.01 -0.06 -0.04 7.74 7.63 2jkfA1 GLN 20 H -0.02 0.05 -0.28 -0.55 8.47 7.68 2jkfA1 GLN 20 HA -0.00 0.23 0.66 -0.75 4.36 4.50 2jkfA1 GLN 20 HB2 -0.02 0.01 -0.06 -0.04 2.15 2.04 2jkfA1 GLN 20 HB3 -0.02 -0.13 -0.09 -0.04 2.02 1.74 2jkfA1 GLN 20 HG2 -0.01 0.25 -0.20 -0.04 2.40 2.39 2jkfA1 GLN 20 HG3 -0.02 -0.04 -0.06 -0.04 2.39 2.23 2jkfA1 GLN 20 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 2jkfA1 GLN 20 HE22 -0.01 0.14 -0.05 -0.04 7.69 7.73 2jkfA1 VAL 21 H -0.01 0.15 -0.00 -0.55 8.24 7.83 2jkfA1 VAL 21 HA 0.07 0.16 0.97 -0.75 4.13 4.58 2jkfA1 VAL 21 HB 0.04 0.19 0.26 -0.04 2.12 2.57 2jkfA1 VAL 21 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 2jkfA1 VAL 21 HG23 -0.04 -0.01 -0.23 -0.04 0.95 0.63 2jkfA1 SER 22 H 0.04 0.45 0.12 -0.55 8.46 8.52 2jkfA1 SER 22 HA -0.02 0.19 0.74 -0.75 4.49 4.65 2jkfA1 SER 22 HB2 -0.05 -0.02 0.04 -0.04 3.95 3.88 2jkfA1 SER 22 HB3 -0.02 0.01 -0.04 -0.04 3.93 3.84 2jkfA1 GLY 23 H 0.04 0.29 0.09 -0.55 8.43 8.31 2jkfA1 GLY 23 HA2 0.10 0.17 0.60 -0.51 4.01 4.36 2jkfA1 GLY 23 HA3 0.21 0.04 0.35 -0.51 4.01 4.09 2jkfA1 ALA 24 H 0.00 0.61 0.34 -0.55 8.40 8.80 2jkfA1 ALA 24 HA 0.01 0.36 0.91 -0.75 4.34 4.87 2jkfA1 ALA 24 HB3 -0.19 0.00 -0.02 -0.04 1.41 1.16 2jkfA1 GLY 25 H -0.17 0.71 0.45 -0.55 8.43 8.86 2jkfA1 GLY 25 HA2 -0.53 0.12 0.82 -0.51 4.01 3.91 2jkfA1 GLY 25 HA3 -0.73 0.02 0.46 -0.51 4.01 3.26 2jkfA1 LEU 26 H -0.54 0.49 0.35 -0.55 8.37 8.12 2jkfA1 LEU 26 HA -0.33 0.36 1.14 -0.75 4.35 4.77 2jkfA1 LEU 26 HB2 -0.98 -0.10 0.15 -0.04 1.64 0.67 2jkfA1 LEU 26 HB3 -0.70 0.07 -0.01 -0.04 1.64 0.96 2jkfA1 LEU 26 HG -0.41 -0.08 -0.25 -0.04 1.64 0.86 2jkfA1 LEU 26 HD13 -1.37 -0.00 -0.07 -0.04 0.93 -0.56 2jkfA1 LEU 26 HD23 -0.29 0.04 -0.07 -0.04 0.89 0.53 2jkfA1 ALA 27 H -0.16 0.91 0.33 -0.55 8.40 8.93 2jkfA1 ALA 27 HA -0.01 0.22 0.79 -0.75 4.34 4.59 2jkfA1 ALA 27 HB3 0.02 -0.03 -0.26 -0.04 1.41 1.10 2jkfA1 SER 28 H 0.21 0.31 0.17 -0.55 8.46 8.61 2jkfA1 SER 28 HA 0.07 0.32 0.94 -0.75 4.49 5.07 2jkfA1 SER 28 HB2 0.02 0.14 0.18 -0.04 3.95 4.25 2jkfA1 SER 28 HB3 0.05 -0.16 0.20 -0.04 3.93 3.99 2jkfA1 GLU 29 H -0.01 0.76 0.32 -0.55 8.60 9.12 2jkfA1 GLU 29 HA -0.06 0.07 0.40 -0.75 4.29 3.94 2jkfA1 GLU 29 HB2 -0.08 0.02 -0.29 -0.04 2.09 1.71 2jkfA1 GLU 29 HB3 -0.04 0.06 0.09 -0.04 1.99 2.06 2jkfA1 GLU 29 HG2 -0.06 0.01 -0.04 -0.04 2.34 2.22 2jkfA1 GLU 29 HG3 -0.13 -0.02 -0.03 -0.04 2.34 2.12 2jkfA1 GLU 30 H -0.00 -0.00 -0.26 -0.55 8.60 7.79 2jkfA1 GLU 30 HA -0.01 0.19 0.46 -0.75 4.29 4.18 2jkfA1 GLU 30 HB2 -0.00 -0.08 0.08 -0.04 2.09 2.05 2jkfA1 GLU 30 HB3 -0.00 0.04 -0.05 -0.04 1.99 1.94 2jkfA1 GLU 30 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 2jkfA1 GLU 30 HG3 -0.01 0.05 0.03 -0.04 2.34 2.37 2jkfA1 ASP 31 H 0.02 -0.12 -0.16 -0.55 8.40 7.60 2jkfA1 ASP 31 HA 0.02 0.26 0.77 -0.75 4.63 4.93 2jkfA1 ASP 31 HB2 0.04 -0.01 0.05 -0.04 2.71 2.75 2jkfA1 ASP 31 HB3 0.02 0.10 -0.17 -0.04 2.70 2.61 2jkfA1 GLY 32 H 0.04 0.29 0.13 -0.55 8.43 8.35 2jkfA1 GLY 32 HA2 0.05 0.14 0.27 -0.51 4.01 3.96 2jkfA1 GLY 32 HA3 0.06 0.16 0.29 -0.51 4.01 4.01 2jkfA1 VAL 33 H 0.10 -0.02 -0.17 -0.55 8.24 7.60 2jkfA1 VAL 33 HA 0.18 0.12 0.80 -0.75 4.13 4.48 2jkfA1 VAL 33 HB 0.12 -0.06 0.06 -0.04 2.12 2.19 2jkfA1 VAL 33 HG13 0.18 0.03 -0.15 -0.04 0.97 0.99 2jkfA1 VAL 33 HG23 0.15 0.02 -0.08 -0.04 0.95 0.99 2jkfA1 VAL 34 H 0.23 0.20 0.17 -0.55 8.24 8.30 2jkfA1 VAL 34 HA -0.03 0.14 0.45 -0.75 4.13 3.93 2jkfA1 VAL 34 HB 0.31 0.10 0.08 -0.04 2.12 2.57 2jkfA1 VAL 34 HG13 -0.28 -0.02 -0.20 -0.04 0.97 0.43 2jkfA1 VAL 34 HG23 0.15 -0.00 -0.08 -0.04 0.95 0.97 2jkfA1 TYR 35 H -0.39 0.63 0.50 -0.55 8.29 8.48 2jkfA1 TYR 35 HA 0.20 0.18 0.94 -0.75 4.56 5.12 2jkfA1 TYR 35 HB2 0.05 -0.02 0.14 -0.04 3.06 3.19 2jkfA1 TYR 35 HB3 0.03 0.00 0.01 -0.04 2.98 2.98 2jkfA1 TYR 35 HD2 0.02 -0.04 -0.10 -0.04 7.15 6.99 2jkfA1 TYR 35 HE2 -0.19 -0.01 -0.27 -0.04 6.85 6.34 2jkfA1 ALA 36 H -0.47 0.29 0.30 -0.55 8.40 7.97 2jkfA1 ALA 36 HA 0.15 0.15 0.59 -0.75 4.34 4.49 2jkfA1 ALA 36 HB3 -0.01 0.00 0.04 -0.04 1.41 1.40 2jkfA1 CYS 37 H -0.30 0.27 0.16 -0.55 8.50 8.08 2jkfA1 CYS 37 HA -0.58 0.21 0.70 -0.75 4.58 4.17 2jkfA1 CYS 37 HB2 -1.64 0.10 0.02 -0.04 2.97 1.41 2jkfA1 CYS 37 HB3 -1.19 0.04 -0.32 -0.04 2.97 1.46 2jkfA1 VAL 38 H -0.40 0.72 0.39 -0.55 8.24 8.40 2jkfA1 VAL 38 HA -0.14 0.13 0.74 -0.75 4.13 4.10 2jkfA1 VAL 38 HB -0.06 0.10 0.04 -0.04 2.12 2.15 2jkfA1 VAL 38 HG13 -0.07 0.01 -0.13 -0.04 0.97 0.74 2jkfA1 VAL 38 HG23 -0.12 -0.00 -0.16 -0.04 0.95 0.62 2jkfA1 ALA 39 H 0.01 0.30 0.18 -0.55 8.40 8.34 2jkfA1 ALA 39 HA 0.10 0.19 0.96 -0.75 4.34 4.84 2jkfA1 ALA 39 HB3 0.24 -0.01 0.05 -0.04 1.41 1.66 2jkfA1 GLN 40 H -0.01 0.72 0.22 -0.55 8.47 8.86 2jkfA1 GLN 40 HA -0.02 0.11 0.39 -0.75 4.36 4.08 2jkfA1 GLN 40 HB2 -0.03 0.03 0.12 -0.04 2.15 2.22 2jkfA1 GLN 40 HB3 -0.03 0.04 0.12 -0.04 2.02 2.10 2jkfA1 GLN 40 HG2 -0.08 -0.07 0.06 -0.04 2.40 2.27 2jkfA1 GLN 40 HG3 -0.07 -0.05 -0.12 -0.04 2.39 2.11 2jkfA1 GLN 40 HE21 -0.02 0.06 -0.06 -0.04 6.97 6.91 2jkfA1 GLN 40 HE22 -0.03 -0.02 0.05 -0.04 7.69 7.65 2jkfA1 GLY 41 H -0.17 -0.02 -0.23 -0.55 8.43 7.47 2jkfA1 GLY 41 HA2 -0.24 -0.07 0.45 -0.51 4.01 3.64 2jkfA1 GLY 41 HA3 -0.18 -0.04 0.14 -0.51 4.01 3.42 2jkfA1 GLU 42 H -0.03 -0.04 0.21 -0.55 8.60 8.19 2jkfA1 GLU 42 HA 0.03 0.03 0.55 -0.75 4.29 4.13 2jkfA1 GLU 42 HB2 0.00 0.32 0.04 -0.04 2.09 2.41 2jkfA1 GLU 42 HB3 -0.02 -0.06 -0.04 -0.04 1.99 1.84 2jkfA1 GLU 42 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 2jkfA1 GLU 42 HG3 0.00 -0.04 -0.29 -0.04 2.34 1.97 2jkfA1 GLU 43 H -0.03 0.20 0.18 -0.55 8.60 8.41 2jkfA1 GLU 43 HA -0.01 0.11 0.60 -0.75 4.29 4.24 2jkfA1 GLU 43 HB2 -0.02 0.04 0.11 -0.04 2.09 2.18 2jkfA1 GLU 43 HB3 -0.03 -0.02 0.10 -0.04 1.99 2.00 2jkfA1 GLU 43 HG2 -0.02 -0.06 -0.23 -0.04 2.34 1.99 2jkfA1 GLU 43 HG3 -0.01 0.00 0.05 -0.04 2.34 2.34 2jkfA1 SER 44 H -0.00 0.41 -0.30 -0.55 8.46 8.01 2jkfA1 SER 44 HA -0.04 0.10 -0.18 -0.75 4.49 3.61 2jkfA1 SER 44 HB2 -0.10 0.11 0.09 -0.04 3.95 4.01 2jkfA1 SER 44 HB3 -0.09 -0.21 0.27 -0.04 3.93 3.86 2jkfA1 ASP 45 H 0.01 0.17 0.15 -0.55 8.40 8.17 2jkfA1 ASP 45 HA 0.05 0.14 0.44 -0.75 4.63 4.50 2jkfA1 ASP 45 HB2 -0.04 0.41 -0.76 -0.04 2.71 2.29 2jkfA1 ASP 45 HB3 0.14 -0.09 -0.23 -0.04 2.70 2.48 2jkfA1 PRO 46 HA 0.07 0.27 0.79 -0.51 4.44 5.06 2jkfA1 PRO 46 HB2 0.04 0.05 -0.00 -0.04 2.28 2.33 2jkfA1 PRO 46 HB3 0.03 0.16 -0.00 -0.04 2.02 2.17 2jkfA1 PRO 46 HG2 0.04 0.06 0.02 -0.04 2.03 2.11 2jkfA1 PRO 46 HG3 0.03 0.12 0.01 -0.04 2.03 2.15 2jkfA1 PRO 46 HD2 0.06 -0.03 0.23 -0.04 3.68 3.90 2jkfA1 PRO 46 HD3 0.04 0.11 0.21 -0.04 3.65 3.97 2jkfA1 ASN 47 H 0.08 0.11 0.06 -0.55 8.53 8.23 2jkfA1 ASN 47 HA 0.06 0.24 0.73 -0.75 4.76 5.04 2jkfA1 ASN 47 HB2 0.06 -0.03 0.04 -0.04 2.88 2.91 2jkfA1 ASN 47 HB3 0.04 0.02 0.13 -0.04 2.79 2.94 2jkfA1 ASN 47 HD21 0.03 0.03 -0.01 -0.04 7.03 7.04 2jkfA1 ASN 47 HD22 0.04 -0.01 0.02 -0.04 7.74 7.74 2jkfA1 PHE 48 H 0.21 -0.03 -0.71 -0.55 8.34 7.26 2jkfA1 PHE 48 HA 0.03 0.05 0.39 -0.75 4.62 4.32 2jkfA1 PHE 48 HB2 0.01 -0.06 -0.14 -0.04 3.15 2.93 2jkfA1 PHE 48 HB3 0.02 0.07 -0.20 -0.04 3.06 2.91 2jkfA1 PHE 48 HD2 0.01 0.01 -0.21 -0.04 7.28 7.05 2jkfA1 PHE 48 HE2 -0.00 -0.00 -0.11 -0.04 7.38 7.23 2jkfA1 PHE 48 HZ -0.02 0.03 -0.09 -0.04 7.32 7.20 2jkfA1 ASP 49 H -0.77 0.16 0.08 -0.55 8.40 7.33 2jkfA1 ASP 49 HA -0.08 0.17 0.74 -0.75 4.63 4.70 2jkfA1 ASP 49 HB2 -0.10 0.15 0.07 -0.04 2.71 2.78 2jkfA1 ASP 49 HB3 -0.24 -0.01 0.20 -0.04 2.70 2.61 2jkfA1 LYS 50 H -0.02 0.32 0.05 -0.55 8.42 8.21 2jkfA1 LYS 50 HA 0.10 0.09 0.30 -0.75 4.32 4.05 2jkfA1 LYS 50 HB2 -0.11 -0.00 -0.21 -0.04 1.87 1.51 2jkfA1 LYS 50 HB3 0.05 0.07 0.02 -0.04 1.79 1.88 2jkfA1 LYS 50 HG2 -0.01 0.01 0.08 -0.04 1.46 1.50 2jkfA1 LYS 50 HG3 -0.58 -0.02 -0.14 -0.04 1.46 0.68 2jkfA1 LYS 50 HD2 -0.27 0.03 -0.19 -0.04 1.69 1.22 2jkfA1 LYS 50 HD3 -0.04 0.03 0.04 -0.04 1.68 1.67 2jkfA1 LYS 50 HE2 0.10 0.00 0.03 -0.04 2.99 3.08 2jkfA1 LYS 50 HE3 -0.12 -0.07 -0.02 -0.04 2.99 2.75 2jkfA1 TRP 51 H 0.18 0.11 -0.28 -0.55 7.97 7.43 2jkfA1 TRP 51 HA 0.19 0.07 0.26 -0.75 4.62 4.38 2jkfA1 TRP 51 HB2 0.04 0.01 0.02 -0.04 3.23 3.26 2jkfA1 TRP 51 HB3 0.13 0.05 0.00 -0.04 3.23 3.37 2jkfA1 TRP 51 HD1 0.02 -0.00 -0.00 -0.04 7.22 7.19 2jkfA1 TRP 51 HE1 0.01 0.03 -0.02 -0.04 10.20 10.18 2jkfA1 TRP 51 HE3 0.17 -0.08 -0.10 -0.04 7.59 7.54 2jkfA1 TRP 51 HZ2 -0.02 0.03 -0.10 -0.04 7.44 7.31 2jkfA1 TRP 51 HZ3 -0.01 0.20 -0.26 -0.04 7.13 7.03 2jkfA1 TRP 51 HH2 -0.06 -0.04 -0.65 -0.04 7.19 6.40 2jkfA1 SER 52 H 0.03 0.32 -0.53 -0.55 8.46 7.73 2jkfA1 SER 52 HA 0.09 0.11 0.29 -0.75 4.49 4.22 2jkfA1 SER 52 HB2 -0.04 0.03 0.09 -0.04 3.95 3.99 2jkfA1 SER 52 HB3 -0.07 -0.08 0.10 -0.04 3.93 3.84 2jkfA1 LEU 53 H 0.04 0.35 -0.44 -0.55 8.37 7.77 2jkfA1 LEU 53 HA -0.08 0.17 0.54 -0.75 4.35 4.23 2jkfA1 LEU 53 HB2 -0.20 0.14 0.01 -0.04 1.64 1.55 2jkfA1 LEU 53 HB3 -0.52 -0.05 -0.03 -0.04 1.64 1.00 2jkfA1 LEU 53 HG 0.18 -0.01 -0.06 -0.04 1.64 1.71 2jkfA1 LEU 53 HD13 0.13 -0.02 -0.04 -0.04 0.93 0.96 2jkfA1 LEU 53 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 2jkfA1 PHE 54 H 0.22 0.42 -0.28 -0.55 8.34 8.14 2jkfA1 PHE 54 HA 0.07 0.18 0.71 -0.75 4.62 4.82 2jkfA1 PHE 54 HB2 -0.13 0.03 -0.10 -0.04 3.15 2.91 2jkfA1 PHE 54 HB3 -0.01 -0.06 -0.12 -0.04 3.06 2.84 2jkfA1 PHE 54 HD2 -0.15 0.09 -0.16 -0.04 7.28 7.02 2jkfA1 PHE 54 HE2 -0.11 0.03 -0.19 -0.04 7.38 7.07 2jkfA1 PHE 54 HZ -0.10 -0.14 -0.35 -0.04 7.32 6.68 2jkfA1 TYR 55 H 0.39 0.59 0.17 -0.55 8.29 8.89 2jkfA1 TYR 55 HA 0.24 0.07 0.88 -0.75 4.56 5.00 2jkfA1 TYR 55 HB2 0.57 0.05 -0.12 -0.04 3.06 3.52 2jkfA1 TYR 55 HB3 0.40 0.02 0.03 -0.04 2.98 3.39 2jkfA1 TYR 55 HD2 0.10 0.01 -0.04 -0.04 7.15 7.19 2jkfA1 TYR 55 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 2jkfA1 LYS 56 H -0.42 0.19 0.05 -0.55 8.42 7.68 2jkfA1 LYS 56 HA -0.38 0.06 0.24 -0.75 4.32 3.49 2jkfA1 LYS 56 HB2 -0.10 0.14 -0.17 -0.04 1.87 1.70 2jkfA1 LYS 56 HB3 -0.04 -0.13 -0.07 -0.04 1.79 1.51 2jkfA1 LYS 56 HG2 -0.26 0.22 -0.20 -0.04 1.46 1.19 2jkfA1 LYS 56 HG3 -0.19 -0.03 0.02 -0.04 1.46 1.22 2jkfA1 LYS 56 HD2 -0.23 0.11 -0.14 -0.04 1.69 1.38 2jkfA1 LYS 56 HD3 -0.66 -0.12 -0.16 -0.04 1.68 0.70 2jkfA1 LYS 56 HE2 -0.53 0.05 -0.07 -0.04 2.99 2.40 2jkfA1 LYS 56 HE3 -0.26 -0.01 -0.03 -0.04 2.99 2.65 2jkfA1 GLU 57 H -0.30 0.12 0.04 -0.55 8.60 7.92 2jkfA1 GLU 57 HA -0.13 -0.02 0.40 -0.75 4.29 3.79 2jkfA1 GLU 57 HB2 0.04 -0.02 0.13 -0.04 2.09 2.20 2jkfA1 GLU 57 HB3 0.02 -0.02 0.11 -0.04 1.99 2.06 2jkfA1 GLU 57 HG2 -0.02 -0.05 -0.00 -0.04 2.34 2.23 2jkfA1 GLU 57 HG3 0.02 0.24 -0.30 -0.04 2.34 2.26 2jkfA1 ASP 58 H 0.01 0.02 0.18 -0.55 8.40 8.06 2jkfA1 ASP 58 HA -0.07 0.20 0.51 -0.75 4.63 4.52 2jkfA1 ASP 58 HB2 -0.01 -0.06 0.14 -0.04 2.71 2.74 2jkfA1 ASP 58 HB3 -0.06 0.02 -0.09 -0.04 2.70 2.52 2jkfA1 TYR 59 H -0.41 0.39 0.33 -0.55 8.29 8.05 2jkfA1 TYR 59 HA -0.09 0.10 0.74 -0.75 4.56 4.56 2jkfA1 TYR 59 HB2 -0.11 0.07 0.09 -0.04 3.06 3.07 2jkfA1 TYR 59 HB3 -0.09 0.09 -0.03 -0.04 2.98 2.91 2jkfA1 TYR 59 HD2 -0.17 0.29 -0.16 -0.04 7.15 7.07 2jkfA1 TYR 59 HE2 -0.29 -0.01 -0.15 -0.04 6.85 6.36 2jkfA1 ASP 60 H 0.00 0.15 0.18 -0.55 8.40 8.19 2jkfA1 ASP 60 HA -0.18 0.24 1.07 -0.75 4.63 5.01 2jkfA1 ASP 60 HB2 -0.03 -0.02 0.07 -0.04 2.71 2.69 2jkfA1 ASP 60 HB3 -0.06 0.05 -0.03 -0.04 2.70 2.62 2jkfA1 ILE 61 H -0.16 0.74 0.42 -0.55 8.25 8.70 2jkfA1 ILE 61 HA -0.03 0.15 0.81 -0.75 4.18 4.36 2jkfA1 ILE 61 HB -0.02 0.05 0.06 -0.04 1.89 1.93 2jkfA1 ILE 61 HG12 -0.34 0.04 -0.02 -0.04 1.49 1.13 2jkfA1 ILE 61 HG13 -0.10 -0.12 -0.19 -0.04 1.21 0.76 2jkfA1 ILE 61 HG23 -0.53 0.01 -0.22 -0.04 0.93 0.15 2jkfA1 ILE 61 HD13 -0.11 0.01 -0.13 -0.04 0.88 0.62 2jkfA1 GLU 62 H 0.02 0.18 0.17 -0.55 8.60 8.42 2jkfA1 GLU 62 HA -0.00 0.29 1.23 -0.75 4.29 5.06 2jkfA1 GLU 62 HB2 0.01 -0.05 0.07 -0.04 2.09 2.08 2jkfA1 GLU 62 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 2jkfA1 GLU 62 HG2 0.00 0.15 0.02 -0.04 2.34 2.47 2jkfA1 GLU 62 HG3 0.00 -0.05 -0.06 -0.04 2.34 2.19 2jkfA1 VAL 63 H 0.01 0.84 0.36 -0.55 8.24 8.90 2jkfA1 VAL 63 HA 0.05 0.18 0.97 -0.75 4.13 4.58 2jkfA1 VAL 63 HB 0.02 -0.06 -0.01 -0.04 2.12 2.04 2jkfA1 VAL 63 HG13 0.05 0.00 -0.15 -0.04 0.97 0.83 2jkfA1 VAL 63 HG23 0.05 0.01 -0.25 -0.04 0.95 0.72 2jkfA1 GLU 64 H 0.04 0.22 0.12 -0.55 8.60 8.43 2jkfA1 GLU 64 HA 0.02 0.41 1.07 -0.75 4.29 5.03 2jkfA1 GLU 64 HB2 0.02 -0.02 -0.12 -0.04 2.09 1.92 2jkfA1 GLU 64 HB3 0.02 -0.03 0.11 -0.04 1.99 2.04 2jkfA1 GLU 64 HG2 0.01 0.17 -0.26 -0.04 2.34 2.22 2jkfA1 GLU 64 HG3 0.01 0.01 -0.36 -0.04 2.34 1.96 2jkfA1 ASP 65 H 0.01 0.47 0.17 -0.55 8.40 8.51 2jkfA1 ASP 65 HA 0.02 0.20 0.61 -0.75 4.63 4.70 2jkfA1 ASP 65 HB2 0.01 -0.07 0.21 -0.04 2.71 2.82 2jkfA1 ASP 65 HB3 0.01 0.09 0.09 -0.04 2.70 2.86 2jkfA1 GLU 66 H 0.01 0.18 0.18 -0.55 8.60 8.42 2jkfA1 GLU 66 HA 0.01 0.16 0.25 -0.75 4.29 3.95 2jkfA1 GLU 66 HB2 0.00 -0.01 0.04 -0.04 2.09 2.09 2jkfA1 GLU 66 HB3 0.00 0.05 0.11 -0.04 1.99 2.12 2jkfA1 GLU 66 HG2 0.01 -0.07 0.12 -0.04 2.34 2.36 2jkfA1 GLU 66 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 2jkfA1 ASN 67 H 0.01 -0.08 -0.45 -0.55 8.53 7.46 2jkfA1 ASN 67 HA 0.00 0.18 0.50 -0.75 4.76 4.69 2jkfA1 ASN 67 HB2 0.00 -0.12 0.03 -0.04 2.88 2.75 2jkfA1 ASN 67 HB3 0.00 0.07 0.03 -0.04 2.79 2.85 2jkfA1 ASN 67 HD21 0.00 0.04 -0.00 -0.04 7.03 7.02 2jkfA1 ASN 67 HD22 0.00 -0.01 0.00 -0.04 7.74 7.70 2jkfA1 GLY 68 H 0.01 0.33 -0.37 -0.55 8.43 7.86 2jkfA1 GLY 68 HA2 0.01 0.08 0.21 -0.51 4.01 3.80 2jkfA1 GLY 68 HA3 0.00 0.19 0.75 -0.51 4.01 4.44 2jkfA1 THR 69 H 0.01 -0.10 -0.14 -0.55 8.28 7.49 2jkfA1 THR 69 HA 0.00 0.14 0.52 -0.75 4.39 4.30 2jkfA1 THR 69 HB 0.01 -0.14 0.07 -0.04 4.32 4.21 2jkfA1 THR 69 HG23 0.00 0.02 -0.22 -0.04 1.22 0.98 2jkfA1 LYS 70 H 0.00 0.18 0.21 -0.55 8.42 8.27 2jkfA1 LYS 70 HA 0.01 0.39 1.07 -0.75 4.32 5.03 2jkfA1 LYS 70 HB2 0.00 -0.05 0.16 -0.04 1.87 1.95 2jkfA1 LYS 70 HB3 0.01 0.02 -0.01 -0.04 1.79 1.76 2jkfA1 LYS 70 HG2 0.01 -0.01 -0.11 -0.04 1.46 1.31 2jkfA1 LYS 70 HG3 0.01 0.06 -0.21 -0.04 1.46 1.29 2jkfA1 LYS 70 HD2 0.00 -0.03 0.04 -0.04 1.69 1.67 2jkfA1 LYS 70 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 2jkfA1 LYS 70 HE2 0.01 0.08 -0.01 -0.04 2.99 3.03 2jkfA1 LYS 70 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2jkfA1 THR 71 H 0.01 0.71 0.41 -0.55 8.28 8.86 2jkfA1 THR 71 HA -0.00 0.16 0.85 -0.75 4.39 4.64 2jkfA1 THR 71 HB -0.01 0.06 0.09 -0.04 4.32 4.42 2jkfA1 THR 71 HG23 0.00 -0.01 -0.16 -0.04 1.22 1.02 2jkfA1 THR 72 H -0.01 0.18 0.19 -0.55 8.28 8.08 2jkfA1 THR 72 HA -0.03 0.35 1.12 -0.75 4.39 5.09 2jkfA1 THR 72 HB -0.03 -0.04 0.08 -0.04 4.32 4.29 2jkfA1 THR 72 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.03 2jkfA1 LYS 73 H -0.07 0.58 0.27 -0.55 8.42 8.64 2jkfA1 LYS 73 HA -0.07 0.15 0.83 -0.75 4.32 4.48 2jkfA1 LYS 73 HB2 -0.12 -0.01 -0.01 -0.04 1.87 1.68 2jkfA1 LYS 73 HB3 -0.10 0.03 -0.03 -0.04 1.79 1.65 2jkfA1 LYS 73 HG2 -0.03 0.06 -0.12 -0.04 1.46 1.33 2jkfA1 LYS 73 HG3 -0.02 -0.07 -0.34 -0.04 1.46 0.99 2jkfA1 LYS 73 HD2 0.02 0.01 -0.11 -0.04 1.69 1.56 2jkfA1 LYS 73 HD3 -0.00 0.01 -0.09 -0.04 1.68 1.55 2jkfA1 LYS 73 HE2 0.01 0.00 -0.09 -0.04 2.99 2.87 2jkfA1 LYS 73 HE3 0.02 -0.05 -0.12 -0.04 2.99 2.80 2jkfA1 THR 74 H -0.11 0.20 0.08 -0.55 8.28 7.90 2jkfA1 THR 74 HA -0.21 0.18 0.85 -0.75 4.39 4.46 2jkfA1 THR 74 HB -0.10 -0.02 0.12 -0.04 4.32 4.29 2jkfA1 THR 74 HG23 -0.12 -0.01 -0.32 -0.04 1.22 0.73 2jkfA1 ILE 75 H -0.53 1.00 0.34 -0.55 8.25 8.51 2jkfA1 ILE 75 HA -0.40 0.07 0.43 -0.75 4.18 3.52 2jkfA1 ILE 75 HB -1.57 0.05 0.11 -0.04 1.89 0.44 2jkfA1 ILE 75 HG12 -0.79 0.06 -0.14 -0.04 1.49 0.57 2jkfA1 ILE 75 HG13 -1.73 0.01 -0.14 -0.04 1.21 -0.69 2jkfA1 ILE 75 HG23 -0.64 -0.03 -0.29 -0.04 0.93 -0.07 2jkfA1 ILE 75 HD13 -0.57 0.01 -0.22 -0.04 0.88 0.06 2jkfA1 ASN 76 H -0.17 0.28 0.16 -0.55 8.53 8.26 2jkfA1 ASN 76 HA -0.10 0.14 0.75 -0.75 4.76 4.80 2jkfA1 ASN 76 HB2 -0.06 0.09 0.09 -0.04 2.88 2.96 2jkfA1 ASN 76 HB3 -0.05 0.01 0.20 -0.04 2.79 2.92 2jkfA1 ASN 76 HD21 0.02 0.03 0.04 -0.04 7.03 7.08 2jkfA1 ASN 76 HD22 -0.01 0.05 0.05 -0.04 7.74 7.79 2jkfA1 GLU 77 H 0.00 0.26 0.02 -0.55 8.60 8.34 2jkfA1 GLU 77 HA 0.10 0.07 0.14 -0.75 4.29 3.84 2jkfA1 GLU 77 HB2 0.12 -0.03 0.11 -0.04 2.09 2.25 2jkfA1 GLU 77 HB3 0.18 0.23 0.02 -0.04 1.99 2.38 2jkfA1 GLU 77 HG2 0.24 -0.01 -0.21 -0.04 2.34 2.32 2jkfA1 GLU 77 HG3 0.19 0.14 -0.07 -0.04 2.34 2.56 2jkfA1 GLY 78 H 0.08 0.05 -0.10 -0.55 8.43 7.91 2jkfA1 GLY 78 HA2 0.10 0.29 0.40 -0.51 4.01 4.29 2jkfA1 GLY 78 HA3 0.09 0.19 0.23 -0.51 4.01 4.00 2jkfA1 GLN 79 H 0.03 0.11 -0.34 -0.55 8.47 7.73 2jkfA1 GLN 79 HA 0.02 0.07 0.29 -0.75 4.36 3.99 2jkfA1 GLN 79 HB2 -0.01 0.17 0.14 -0.04 2.15 2.41 2jkfA1 GLN 79 HB3 -0.00 -0.01 0.02 -0.04 2.02 1.99 2jkfA1 GLN 79 HG2 0.01 -0.06 0.05 -0.04 2.40 2.35 2jkfA1 GLN 79 HG3 -0.01 0.02 0.04 -0.04 2.39 2.40 2jkfA1 GLN 79 HE21 0.01 0.08 0.00 -0.04 6.97 7.02 2jkfA1 GLN 79 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 2jkfA1 THR 80 H 0.05 0.36 -0.33 -0.55 8.28 7.81 2jkfA1 THR 80 HA 0.03 0.03 0.40 -0.75 4.39 4.10 2jkfA1 THR 80 HB 0.15 0.17 0.23 -0.04 4.32 4.83 2jkfA1 THR 80 HG23 0.12 0.03 -0.03 -0.04 1.22 1.30 2jkfA1 ILE 81 H 0.06 0.39 -0.28 -0.55 8.25 7.87 2jkfA1 ILE 81 HA 0.02 0.06 0.64 -0.75 4.18 4.14 2jkfA1 ILE 81 HB 0.08 0.22 0.21 -0.04 1.89 2.37 2jkfA1 ILE 81 HG12 0.04 -0.07 -0.06 -0.04 1.49 1.37 2jkfA1 ILE 81 HG13 0.06 0.07 -0.04 -0.04 1.21 1.27 2jkfA1 ILE 81 HG23 0.17 -0.03 -0.18 -0.04 0.93 0.85 2jkfA1 ILE 81 HD13 0.07 0.01 -0.05 -0.04 0.88 0.87 2jkfA1 LEU 82 H 0.05 0.43 -0.06 -0.55 8.37 8.24 2jkfA1 LEU 82 HA 0.13 0.04 0.36 -0.75 4.35 4.12 2jkfA1 LEU 82 HB2 0.02 0.07 0.06 -0.04 1.64 1.75 2jkfA1 LEU 82 HB3 0.02 -0.01 0.00 -0.04 1.64 1.61 2jkfA1 LEU 82 HG 0.04 0.13 -0.23 -0.04 1.64 1.53 2jkfA1 LEU 82 HD13 0.01 -0.04 -0.32 -0.04 0.93 0.54 2jkfA1 LEU 82 HD23 0.01 -0.03 -0.14 -0.04 0.89 0.70 2jkfA1 VAL 83 H -0.02 0.35 -0.36 -0.55 8.24 7.66 2jkfA1 VAL 83 HA -0.09 0.04 0.28 -0.75 4.13 3.60 2jkfA1 VAL 83 HB -0.06 0.07 0.11 -0.04 2.12 2.20 2jkfA1 VAL 83 HG13 -0.10 0.04 0.06 -0.04 0.97 0.93 2jkfA1 VAL 83 HG23 -0.21 -0.00 0.03 -0.04 0.95 0.73 2jkfA1 VAL 84 H -0.15 0.26 -0.39 -0.55 8.24 7.41 2jkfA1 VAL 84 HA -0.49 0.06 0.30 -0.75 4.13 3.25 2jkfA1 VAL 84 HB -0.36 0.14 0.05 -0.04 2.12 1.91 2jkfA1 VAL 84 HG13 -0.70 -0.01 -0.21 -0.04 0.97 0.00 2jkfA1 VAL 84 HG23 -0.67 0.01 -0.14 -0.04 0.95 0.10 2jkfA1 PHE 85 H 0.07 0.26 -0.25 -0.55 8.34 7.87 2jkfA1 PHE 85 HA -0.03 0.07 0.45 -0.75 4.62 4.35 2jkfA1 PHE 85 HB2 -0.04 0.07 0.08 -0.04 3.15 3.22 2jkfA1 PHE 85 HB3 -0.01 -0.00 -0.05 -0.04 3.06 2.95 2jkfA1 PHE 85 HD2 -0.01 0.11 -0.03 -0.04 7.28 7.31 2jkfA1 PHE 85 HE2 0.02 0.01 -0.17 -0.04 7.38 7.20 2jkfA1 PHE 85 HZ 0.03 -0.03 -0.40 -0.04 7.32 6.88 2jkfA1 ASN 86 H 0.05 0.55 -0.04 -0.55 8.53 8.55 2jkfA1 ASN 86 HA 0.03 0.04 0.42 -0.75 4.76 4.49 2jkfA1 ASN 86 HB2 -0.04 0.00 0.09 -0.04 2.88 2.89 2jkfA1 ASN 86 HB3 -0.02 -0.05 0.01 -0.04 2.79 2.69 2jkfA1 ASN 86 HD21 0.01 -0.01 -0.02 -0.04 7.03 6.96 2jkfA1 ASN 86 HD22 -0.01 -0.05 -0.08 -0.04 7.74 7.56 2jkfA1 GLU 87 H -0.18 0.47 -0.11 -0.55 8.60 8.23 2jkfA1 GLU 87 HA -0.12 0.17 0.82 -0.75 4.29 4.40 2jkfA1 GLU 87 HB2 -0.87 0.04 0.06 -0.04 2.09 1.27 2jkfA1 GLU 87 HB3 -0.79 -0.06 0.01 -0.04 1.99 1.11 2jkfA1 GLU 87 HG2 -0.20 -0.04 -0.02 -0.04 2.34 2.04 2jkfA1 GLU 87 HG3 -0.30 -0.06 -0.01 -0.04 2.34 1.93 2jkfA1 GLY 88 H -0.25 0.25 0.10 -0.55 8.43 7.99 2jkfA1 GLY 88 HA2 -0.05 0.16 0.37 -0.51 4.01 3.97 2jkfA1 GLY 88 HA3 0.04 0.08 0.52 -0.51 4.01 4.14 2jkfA1 TYR 89 H -0.51 0.20 -0.14 -0.55 8.29 7.29 2jkfA1 TYR 89 HA 0.11 0.12 0.35 -0.75 4.56 4.38 2jkfA1 TYR 89 HB2 0.07 -0.09 0.01 -0.04 3.06 3.01 2jkfA1 TYR 89 HB3 0.10 0.14 -0.05 -0.04 2.98 3.12 2jkfA1 TYR 89 HD2 0.02 0.03 -0.36 -0.04 7.15 6.80 2jkfA1 TYR 89 HE2 0.01 0.01 -0.08 -0.04 6.85 6.76 2jkfA1 ALA 90 H 0.24 0.22 -0.02 -0.55 8.40 8.29 2jkfA1 ALA 90 HA -0.03 0.25 0.86 -0.75 4.34 4.67 2jkfA1 ALA 90 HB3 -0.03 0.03 -0.07 -0.04 1.41 1.29 2jkfA1 PRO 91 HA 0.13 0.10 0.31 -0.51 4.44 4.47 2jkfA1 PRO 91 HB2 0.09 0.03 -0.03 -0.04 2.28 2.33 2jkfA1 PRO 91 HB3 0.11 0.04 0.06 -0.04 2.02 2.19 2jkfA1 PRO 91 HG2 0.12 0.05 0.02 -0.04 2.03 2.18 2jkfA1 PRO 91 HG3 0.36 0.05 -0.03 -0.04 2.03 2.38 2jkfA1 PRO 91 HD2 0.07 0.08 0.12 -0.04 3.68 3.91 2jkfA1 PRO 91 HD3 0.07 0.23 0.02 -0.04 3.65 3.93 2jkfA1 ASP 92 H 0.12 0.10 -0.36 -0.55 8.40 7.71 2jkfA1 ASP 92 HA 0.15 0.21 0.82 -0.75 4.63 5.05 2jkfA1 ASP 92 HB2 0.19 0.08 -0.07 -0.04 2.71 2.86 2jkfA1 ASP 92 HB3 0.19 -0.03 0.05 -0.04 2.70 2.87 2jkfA1 GLY 93 H 0.13 0.22 -0.22 -0.55 8.43 8.01 2jkfA1 GLY 93 HA2 0.07 -0.04 0.38 -0.51 4.01 3.91 2jkfA1 GLY 93 HA3 0.02 0.20 0.70 -0.51 4.01 4.42 2jkfA1 VAL 94 H 0.01 0.43 0.19 -0.55 8.24 8.32 2jkfA1 VAL 94 HA 0.12 0.13 0.79 -0.75 4.13 4.41 2jkfA1 VAL 94 HB 0.00 -0.05 -0.04 -0.04 2.12 1.99 2jkfA1 VAL 94 HG13 -0.04 0.00 -0.30 -0.04 0.97 0.59 2jkfA1 VAL 94 HG23 -0.04 0.03 -0.13 -0.04 0.95 0.77 2jkfA1 TRP 95 H 0.33 0.22 0.04 -0.55 7.97 8.01 2jkfA1 TRP 95 HA 0.17 0.38 0.97 -0.75 4.62 5.39 2jkfA1 TRP 95 HB2 0.05 -0.08 -0.05 -0.04 3.23 3.11 2jkfA1 TRP 95 HB3 0.17 -0.06 -0.22 -0.04 3.23 3.09 2jkfA1 TRP 95 HD1 0.02 0.03 -0.47 -0.04 7.22 6.76 2jkfA1 TRP 95 HE1 0.02 0.44 -0.04 -0.04 10.20 10.59 2jkfA1 TRP 95 HE3 0.22 -0.08 -0.55 -0.04 7.59 7.14 2jkfA1 TRP 95 HZ2 0.03 0.02 -0.08 -0.04 7.44 7.38 2jkfA1 TRP 95 HZ3 0.12 0.16 -0.13 -0.04 7.13 7.24 2jkfA1 TRP 95 HH2 0.06 -0.00 -0.05 -0.04 7.19 7.16 2jkfA1 LEU 96 H 0.32 0.74 0.15 -0.55 8.37 9.04 2jkfA1 LEU 96 HA 0.19 0.04 0.56 -0.75 4.35 4.38 2jkfA1 LEU 96 HB2 -0.01 0.01 -0.28 -0.04 1.64 1.32 2jkfA1 LEU 96 HB3 0.02 0.01 -0.06 -0.04 1.64 1.57 2jkfA1 LEU 96 HG -0.00 0.21 -0.18 -0.04 1.64 1.63 2jkfA1 LEU 96 HD13 0.15 -0.02 0.02 -0.04 0.93 1.04 2jkfA1 LEU 96 HD23 -0.14 -0.03 -0.13 -0.04 0.89 0.55 2jkfA1 GLY 97 H 0.15 0.11 -0.23 -0.55 8.43 7.91 2jkfA1 GLY 97 HA2 0.08 0.03 -0.17 -0.51 4.01 3.45 2jkfA1 GLY 97 HA3 0.05 0.21 0.03 -0.51 4.01 3.78 2jkfA1 GLY 98 H 0.25 -0.02 -0.61 -0.55 8.43 7.51 2jkfA1 GLY 98 HA2 0.01 -0.03 0.13 -0.51 4.01 3.62 2jkfA1 GLY 98 HA3 -0.05 0.19 0.51 -0.51 4.01 4.15 2jkfA1 THR 99 H 0.16 0.39 -0.45 -0.55 8.28 7.83 2jkfA1 THR 99 HA -0.06 0.13 0.72 -0.75 4.39 4.43 2jkfA1 THR 99 HB -0.01 0.11 -0.00 -0.04 4.32 4.38 2jkfA1 THR 99 HG23 -0.54 -0.01 -0.20 -0.04 1.22 0.44 2jkfA1 LYS 100 H -0.48 0.16 0.14 -0.55 8.42 7.69 2jkfA1 LYS 100 HA -1.13 0.18 0.81 -0.75 4.32 3.42 2jkfA1 LYS 100 HB2 -1.68 -0.00 0.04 -0.04 1.87 0.19 2jkfA1 LYS 100 HB3 -0.61 -0.05 0.10 -0.04 1.79 1.19 2jkfA1 LYS 100 HG2 -0.59 0.06 -0.23 -0.04 1.46 0.66 2jkfA1 LYS 100 HG3 -1.65 0.04 -0.06 -0.04 1.46 -0.25 2jkfA1 LYS 100 HD2 -0.25 -0.01 -0.05 -0.04 1.69 1.34 2jkfA1 LYS 100 HD3 -0.27 -0.05 -0.08 -0.04 1.68 1.24 2jkfA1 LYS 100 HE2 -0.12 -0.05 -0.11 -0.04 2.99 2.68 2jkfA1 LYS 100 HE3 0.05 0.18 -0.07 -0.04 2.99 3.11 2jkfA1 TYR 101 H -0.08 0.94 0.36 -0.55 8.29 8.96 2jkfA1 TYR 101 HA -0.20 0.30 0.98 -0.75 4.56 4.88 2jkfA1 TYR 101 HB2 -0.11 -0.05 -0.10 -0.04 3.06 2.76 2jkfA1 TYR 101 HB3 -0.11 -0.08 -0.23 -0.04 2.98 2.51 2jkfA1 TYR 101 HD2 -0.17 0.04 -0.35 -0.04 7.15 6.62 2jkfA1 TYR 101 HE2 -0.17 0.05 -0.22 -0.04 6.85 6.47 2jkfA1 GLN 102 H -0.02 0.74 0.33 -0.55 8.47 8.97 2jkfA1 GLN 102 HA 0.02 0.07 0.87 -0.75 4.36 4.56 2jkfA1 GLN 102 HB2 -0.04 0.03 0.09 -0.04 2.15 2.19 2jkfA1 GLN 102 HB3 -0.01 -0.04 0.18 -0.04 2.02 2.10 2jkfA1 GLN 102 HG2 0.02 0.14 -0.20 -0.04 2.40 2.31 2jkfA1 GLN 102 HG3 0.01 -0.00 0.03 -0.04 2.39 2.38 2jkfA1 GLN 102 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 2jkfA1 GLN 102 HE22 -0.01 0.08 -0.01 -0.04 7.69 7.70 2jkfA1 PHE 103 H 0.18 0.14 0.18 -0.55 8.34 8.29 2jkfA1 PHE 103 HA -0.02 0.04 0.60 -0.75 4.62 4.48 2jkfA1 PHE 103 HB2 -0.01 -0.02 0.03 -0.04 3.15 3.11 2jkfA1 PHE 103 HB3 0.01 0.00 0.15 -0.04 3.06 3.18 2jkfA1 PHE 103 HD2 -0.01 -0.03 -0.06 -0.04 7.28 7.14 2jkfA1 PHE 103 HE2 -0.04 0.17 -0.21 -0.04 7.38 7.27 2jkfA1 PHE 103 HZ -0.05 0.05 -0.19 -0.04 7.32 7.09 2jkfA1 ILE 104 H -0.09 0.53 0.54 -0.55 8.25 8.68 2jkfA1 ILE 104 HA -0.20 0.16 0.84 -0.75 4.18 4.22 2jkfA1 ILE 104 HB -0.06 0.07 0.06 -0.04 1.89 1.92 2jkfA1 ILE 104 HG12 -0.02 0.14 -0.00 -0.04 1.49 1.57 2jkfA1 ILE 104 HG13 -0.01 -0.06 -0.06 -0.04 1.21 1.04 2jkfA1 ILE 104 HG23 -0.07 -0.02 -0.10 -0.04 0.93 0.71 2jkfA1 ILE 104 HD13 -0.04 0.01 -0.09 -0.04 0.88 0.72 2jkfA1 ASN 105 H -0.38 0.29 0.31 -0.55 8.53 8.21 2jkfA1 ASN 105 HA -0.37 0.14 0.73 -0.75 4.76 4.51 2jkfA1 ASN 105 HB2 -0.11 0.04 -0.49 -0.04 2.88 2.27 2jkfA1 ASN 105 HB3 -0.05 -0.08 -0.07 -0.04 2.79 2.56 2jkfA1 ASN 105 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.94 2jkfA1 ASN 105 HD22 -0.01 -0.06 -0.09 -0.04 7.74 7.53 2jkfA1 ILE 106 H -0.04 0.29 0.21 -0.55 8.25 8.16 2jkfA1 ILE 106 HA 0.07 0.22 0.89 -0.75 4.18 4.61 2jkfA1 ILE 106 HB 0.26 -0.02 -0.03 -0.04 1.89 2.06 2jkfA1 ILE 106 HG12 0.05 -0.03 -0.22 -0.04 1.49 1.25 2jkfA1 ILE 106 HG13 0.03 0.02 -0.14 -0.04 1.21 1.08 2jkfA1 ILE 106 HG23 0.18 0.01 0.05 -0.04 0.93 1.13 2jkfA1 ILE 106 HD13 -0.25 0.02 -0.19 -0.04 0.88 0.41 2jkfA1 GLU 107 H 0.06 0.84 0.28 -0.55 8.60 9.23 2jkfA1 GLU 107 HA 0.05 0.17 1.01 -0.75 4.29 4.76 2jkfA1 GLU 107 HB2 0.06 0.03 0.17 -0.04 2.09 2.32 2jkfA1 GLU 107 HB3 0.07 -0.00 0.05 -0.04 1.99 2.07 2jkfA1 GLU 107 HG2 0.04 0.03 0.04 -0.04 2.34 2.41 2jkfA1 GLU 107 HG3 0.03 0.04 -0.24 -0.04 2.34 2.13 2jkfA1 ARG 108 H 0.07 0.21 0.09 -0.55 8.46 8.28 2jkfA1 ARG 108 HA 0.11 0.01 0.80 -0.75 4.34 4.52 2jkfA1 ARG 108 HB2 0.06 0.04 0.07 -0.04 1.90 2.03 2jkfA1 ARG 108 HB3 0.08 0.01 0.04 -0.04 1.80 1.89 2jkfA1 ARG 108 HG2 0.10 -0.04 -0.10 -0.04 1.67 1.59 2jkfA1 ARG 108 HG3 0.07 0.01 -0.07 -0.04 1.67 1.64 2jkfA1 ARG 108 HD2 0.06 0.00 -0.01 -0.04 3.22 3.23 2jkfA1 ARG 108 HD3 0.08 0.01 -0.01 -0.04 3.22 3.26 2jkfA1 ASP 109 H 0.09 0.08 -0.03 -0.55 8.40 8.00 2jkfA1 ASP 109 HA 0.05 -0.05 0.18 -0.75 4.63 4.06 2jkfA1 ASP 109 HB2 0.04 0.02 -0.29 -0.04 2.71 2.44 2jkfA1 ASP 109 HB3 0.03 0.01 0.19 -0.04 2.70 2.89 2jkfA1 LEU 110 H 0.12 0.47 -0.26 -0.55 8.37 8.16 2jkfA1 LEU 110 HA 0.09 0.03 0.55 -0.75 4.35 4.27 2jkfA1 LEU 110 HB2 0.11 0.00 0.01 -0.04 1.64 1.72 2jkfA1 LEU 110 HB3 0.18 0.06 0.11 -0.04 1.64 1.95 2jkfA1 LEU 110 HG 0.12 -0.00 -0.06 -0.04 1.64 1.66 2jkfA1 LEU 110 HD13 0.07 -0.01 -0.04 -0.04 0.93 0.90 2jkfA1 LEU 110 HD23 0.22 -0.02 -0.38 -0.04 0.89 0.67 2jkfA1 GLU 111 H 0.09 0.13 0.14 -0.55 8.60 8.42 2jkfA1 GLU 111 HA 0.10 0.26 0.75 -0.75 4.29 4.65 2jkfA1 GLU 111 HB2 0.05 -0.04 0.16 -0.04 2.09 2.21 2jkfA1 GLU 111 HB3 0.03 -0.06 -0.06 -0.04 1.99 1.86 2jkfA1 GLU 111 HG2 0.02 0.05 -0.14 -0.04 2.34 2.23 2jkfA1 GLU 111 HG3 0.04 0.05 0.07 -0.04 2.34 2.46 2jkfA1 PHE 112 H 0.34 0.85 0.20 -0.55 8.34 9.18 2jkfA1 PHE 112 HA 0.11 0.10 0.89 -0.75 4.62 4.97 2jkfA1 PHE 112 HB2 0.17 -0.02 -0.12 -0.04 3.15 3.14 2jkfA1 PHE 112 HB3 0.42 0.06 0.06 -0.04 3.06 3.56 2jkfA1 PHE 112 HD2 0.14 0.01 -0.08 -0.04 7.28 7.31 2jkfA1 PHE 112 HE2 0.03 -0.00 -0.09 -0.04 7.38 7.28 2jkfA1 PHE 112 HZ 0.02 0.00 -0.08 -0.04 7.32 7.22 2jkfA1 GLU 113 H -0.20 0.18 -0.00 -0.55 8.60 8.03 2jkfA1 GLU 113 HA -0.14 0.01 0.32 -0.75 4.29 3.73 2jkfA1 GLU 113 HB2 -0.24 0.12 -0.05 -0.04 2.09 1.88 2jkfA1 GLU 113 HB3 -0.16 0.02 0.11 -0.04 1.99 1.92 2jkfA1 GLU 113 HG2 -0.45 0.01 0.04 -0.04 2.34 1.89 2jkfA1 GLU 113 HG3 -1.68 -0.07 -0.16 -0.04 2.34 0.38 2jkfA1 GLY 114 H -0.04 0.05 -0.19 -0.55 8.43 7.70 2jkfA1 GLY 114 HA2 -0.16 -0.03 0.27 -0.51 4.01 3.58 2jkfA1 GLY 114 HA3 -0.21 0.18 0.58 -0.51 4.01 4.05 2jkfA1 TYR 115 H 0.15 0.38 -0.44 -0.55 8.29 7.83 2jkfA1 TYR 115 HA -0.12 0.14 0.89 -0.75 4.56 4.72 2jkfA1 TYR 115 HB2 0.08 0.07 -0.02 -0.04 3.06 3.15 2jkfA1 TYR 115 HB3 -0.50 0.04 -0.03 -0.04 2.98 2.45 2jkfA1 TYR 115 HD2 0.01 0.08 -0.04 -0.04 7.15 7.15 2jkfA1 TYR 115 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 2jkfA1 ASN 116 H -0.18 0.15 0.14 -0.55 8.53 8.10 2jkfA1 ASN 116 HA -0.05 0.42 0.94 -0.75 4.76 5.32 2jkfA1 ASN 116 HB2 -0.09 -0.02 0.07 -0.04 2.88 2.79 2jkfA1 ASN 116 HB3 -0.03 -0.09 -0.07 -0.04 2.79 2.55 2jkfA1 ASN 116 HD21 -0.01 -0.01 -0.06 -0.04 7.03 6.91 2jkfA1 ASN 116 HD22 -0.00 -0.05 -0.02 -0.04 7.74 7.62 2jkfA1 PHE 117 H 0.12 0.55 0.20 -0.55 8.34 8.66 2jkfA1 PHE 117 HA 0.07 0.17 0.91 -0.75 4.62 5.02 2jkfA1 PHE 117 HB2 0.07 -0.02 -0.04 -0.04 3.15 3.12 2jkfA1 PHE 117 HB3 0.06 0.02 -0.10 -0.04 3.06 3.00 2jkfA1 PHE 117 HD2 0.09 0.07 -0.06 -0.04 7.28 7.34 2jkfA1 PHE 117 HE2 0.12 0.05 -0.09 -0.04 7.38 7.42 2jkfA1 PHE 117 HZ -0.05 -0.01 -0.33 -0.04 7.32 6.89 2jkfA1 ASP 118 H 0.24 0.25 0.25 -0.55 8.40 8.59 2jkfA1 ASP 118 HA 0.19 0.18 1.06 -0.75 4.63 5.30 2jkfA1 ASP 118 HB2 0.26 -0.03 0.27 -0.04 2.71 3.16 2jkfA1 ASP 118 HB3 0.41 0.05 0.03 -0.04 2.70 3.15 2jkfA1 VAL 119 H 0.15 0.61 0.27 -0.55 8.24 8.71 2jkfA1 VAL 119 HA 0.19 0.37 1.19 -0.75 4.13 5.13 2jkfA1 VAL 119 HB 0.07 -0.01 -0.15 -0.04 2.12 1.99 2jkfA1 VAL 119 HG13 0.08 0.00 0.05 -0.04 0.97 1.07 2jkfA1 VAL 119 HG23 0.04 -0.02 -0.21 -0.04 0.95 0.72 2jkfA1 ALA 120 H 0.09 0.76 0.45 -0.55 8.40 9.15 2jkfA1 ALA 120 HA 0.06 0.28 1.12 -0.75 4.34 5.04 2jkfA1 ALA 120 HB3 -0.16 -0.02 0.04 -0.04 1.41 1.24 2jkfA1 THR 121 H 0.09 0.67 0.42 -0.55 8.28 8.92 2jkfA1 THR 121 HA 0.05 0.30 1.13 -0.75 4.39 5.11 2jkfA1 THR 121 HB 0.07 -0.03 0.11 -0.04 4.32 4.43 2jkfA1 THR 121 HG23 0.04 -0.01 -0.12 -0.04 1.22 1.09 2jkfA1 CYS 122 H -0.05 0.64 0.38 -0.55 8.50 8.92 2jkfA1 CYS 122 HA 0.06 0.21 1.00 -0.75 4.58 5.10 2jkfA1 CYS 122 HB2 -0.11 -0.04 -0.09 -0.04 2.97 2.69 2jkfA1 CYS 122 HB3 0.09 -0.01 -0.27 -0.04 2.97 2.74 2jkfA1 ALA 123 H 0.06 0.63 0.37 -0.55 8.40 8.91 2jkfA1 ALA 123 HA 0.01 0.16 1.18 -0.75 4.34 4.93 2jkfA1 ALA 123 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 2jkfA1 LYS 124 H -0.13 0.56 0.16 -0.55 8.42 8.46 2jkfA1 LYS 124 HA -0.24 0.21 0.71 -0.75 4.32 4.24 2jkfA1 LYS 124 HB2 -0.37 -0.11 0.15 -0.04 1.87 1.51 2jkfA1 LYS 124 HB3 -0.80 0.11 0.02 -0.04 1.79 1.08 2jkfA1 LYS 124 HG2 -0.36 -0.07 -0.30 -0.04 1.46 0.69 2jkfA1 LYS 124 HG3 -0.26 -0.06 -0.48 -0.04 1.46 0.62 2jkfA1 LYS 124 HD2 -0.50 0.01 -0.10 -0.04 1.69 1.05 2jkfA1 LYS 124 HD3 -0.23 -0.02 -0.11 -0.04 1.68 1.27 2jkfA1 LYS 124 HE2 -0.17 0.04 -0.15 -0.04 2.99 2.66 2jkfA1 LYS 124 HE3 -0.22 -0.01 -0.03 -0.04 2.99 2.69 2jkfA1 LEU 125 H -0.19 0.17 0.11 -0.55 8.37 7.92 2jkfA1 LEU 125 HA -0.08 0.04 0.59 -0.75 4.35 4.14 2jkfA1 LEU 125 HB2 -0.10 0.03 0.14 -0.04 1.64 1.67 2jkfA1 LEU 125 HB3 -0.12 0.01 0.16 -0.04 1.64 1.66 2jkfA1 LEU 125 HG -0.07 0.00 -0.16 -0.04 1.64 1.37 2jkfA1 LEU 125 HD13 -0.05 -0.01 0.07 -0.04 0.93 0.89 2jkfA1 LEU 125 HD23 -0.06 0.01 0.01 -0.04 0.89 0.81 2jkfA1 LYS 126 H -0.05 0.17 0.26 -0.55 8.42 8.24 2jkfA1 LYS 126 HA -0.02 0.02 0.38 -0.75 4.32 3.95 2jkfA1 LYS 126 HB2 -0.06 0.16 -0.20 -0.04 1.87 1.73 2jkfA1 LYS 126 HB3 -0.03 -0.10 0.16 -0.04 1.79 1.78 2jkfA1 LYS 126 HG2 -0.02 0.03 0.05 -0.04 1.46 1.48 2jkfA1 LYS 126 HG3 -0.04 -0.06 -0.10 -0.04 1.46 1.22 2jkfA1 LYS 126 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.63 2jkfA1 LYS 126 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.58 2jkfA1 LYS 126 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.85 2jkfA1 LYS 126 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 2jkfA1 GLY 127 H -0.10 0.38 -0.17 -0.55 8.43 8.00 2jkfA1 GLY 127 HA2 -0.29 -0.09 0.26 -0.51 4.01 3.38 2jkfA1 GLY 127 HA3 -0.27 0.20 0.58 -0.51 4.01 4.01 2jkfA1 GLY 128 H -0.93 0.57 0.36 -0.55 8.43 7.88 2jkfA1 GLY 128 HA2 -0.07 -0.04 0.47 -0.51 4.01 3.87 2jkfA1 GLY 128 HA3 -0.48 0.14 0.59 -0.51 4.01 3.74 2jkfA1 LEU 129 H -0.17 0.68 0.40 -0.55 8.37 8.73 2jkfA1 LEU 129 HA -0.13 0.23 0.84 -0.75 4.35 4.53 2jkfA1 LEU 129 HB2 -0.19 0.09 0.04 -0.04 1.64 1.54 2jkfA1 LEU 129 HB3 -0.35 0.01 -0.16 -0.04 1.64 1.10 2jkfA1 LEU 129 HG -0.65 -0.07 -0.15 -0.04 1.64 0.72 2jkfA1 LEU 129 HD13 -0.16 -0.02 -0.42 -0.04 0.93 0.29 2jkfA1 LEU 129 HD23 -0.84 0.01 -0.23 -0.04 0.89 -0.21 2jkfA1 HIS 130 H 0.03 0.67 0.41 -0.55 8.41 8.98 2jkfA1 HIS 130 HA 0.04 0.30 1.08 -0.75 4.63 5.30 2jkfA1 HIS 130 HB2 0.01 -0.05 0.07 -0.04 3.26 3.25 2jkfA1 HIS 130 HB3 0.01 0.05 0.05 -0.04 3.20 3.27 2jkfA1 HIS 130 HD2 0.08 0.01 -0.31 -0.04 6.97 6.70 2jkfA1 HIS 130 HE1 -0.04 -0.04 -0.07 -0.04 7.75 7.56 2jkfA1 LEU 131 H 0.13 0.72 0.36 -0.55 8.37 9.03 2jkfA1 LEU 131 HA 0.12 0.42 1.04 -0.75 4.35 5.17 2jkfA1 LEU 131 HB2 0.14 -0.09 0.13 -0.04 1.64 1.78 2jkfA1 LEU 131 HB3 0.36 0.02 -0.03 -0.04 1.64 1.95 2jkfA1 LEU 131 HG 0.01 -0.07 -0.34 -0.04 1.64 1.20 2jkfA1 LEU 131 HD13 0.02 -0.00 -0.11 -0.04 0.93 0.80 2jkfA1 LEU 131 HD23 0.06 0.02 -0.09 -0.04 0.89 0.84 2jkfA1 VAL 132 H 0.10 0.55 0.30 -0.55 8.24 8.64 2jkfA1 VAL 132 HA 0.20 0.35 1.15 -0.75 4.13 5.08 2jkfA1 VAL 132 HB -0.04 -0.06 0.05 -0.04 2.12 2.02 2jkfA1 VAL 132 HG13 -0.13 0.05 -0.14 -0.04 0.97 0.71 2jkfA1 VAL 132 HG23 -0.04 0.00 -0.29 -0.04 0.95 0.59 2jkfA1 LYS 133 H 0.13 0.42 0.31 -0.55 8.42 8.73 2jkfA1 LYS 133 HA -0.15 0.16 0.93 -0.75 4.32 4.51 2jkfA1 LYS 133 HB2 -0.02 -0.08 0.28 -0.04 1.87 2.01 2jkfA1 LYS 133 HB3 -0.09 0.04 0.07 -0.04 1.79 1.77 2jkfA1 LYS 133 HG2 -0.54 0.04 0.02 -0.04 1.46 0.94 2jkfA1 LYS 133 HG3 -1.14 -0.04 0.03 -0.04 1.46 0.27 2jkfA1 LYS 133 HD2 -0.21 -0.02 0.01 -0.04 1.69 1.43 2jkfA1 LYS 133 HD3 -0.20 0.01 -0.01 -0.04 1.68 1.45 2jkfA1 LYS 133 HE2 -0.42 -0.02 -0.08 -0.04 2.99 2.44 2jkfA1 LYS 133 HE3 -0.99 -0.03 -0.05 -0.04 2.99 1.87 2jkfA1 VAL 134 H -0.04 0.66 0.38 -0.55 8.24 8.69 2jkfA1 VAL 134 HA 0.11 0.17 0.78 -0.75 4.13 4.44 2jkfA1 VAL 134 HB -0.01 0.05 0.10 -0.04 2.12 2.22 2jkfA1 VAL 134 HG13 -0.02 0.02 -0.22 -0.04 0.97 0.71 2jkfA1 VAL 134 HG23 -0.07 0.02 -0.19 -0.04 0.95 0.67 2jkfA1 PRO 135 HA 0.01 0.01 0.31 -0.51 4.44 4.26 2jkfA1 PRO 135 HB2 0.03 0.05 0.03 -0.04 2.28 2.35 2jkfA1 PRO 135 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 2jkfA1 PRO 135 HG2 0.03 0.05 -0.05 -0.04 2.03 2.01 2jkfA1 PRO 135 HG3 0.01 0.15 -0.10 -0.04 2.03 2.05 2jkfA1 PRO 135 HD2 0.00 0.06 0.08 -0.04 3.68 3.78 2jkfA1 PRO 135 HD3 0.06 0.16 0.12 -0.04 3.65 3.94 2jkfA1 GLY 136 H 0.01 0.17 0.19 -0.55 8.43 8.26 2jkfA1 GLY 136 HA2 0.02 0.05 0.34 -0.51 4.01 3.92 2jkfA1 GLY 136 HA3 0.03 0.16 0.62 -0.51 4.01 4.32 2jkfA1 GLY 137 H -0.01 0.06 -0.08 -0.55 8.43 7.85 2jkfA1 GLY 137 HA2 -0.04 0.05 0.32 -0.51 4.01 3.83 2jkfA1 GLY 137 HA3 -0.02 0.04 0.56 -0.51 4.01 4.08 2jkfA1 ASN 138 H -0.05 0.42 -0.05 -0.55 8.53 8.31 2jkfA1 ASN 138 HA -0.03 0.16 1.02 -0.75 4.76 5.15 2jkfA1 ASN 138 HB2 -0.09 0.13 -0.11 -0.04 2.88 2.77 2jkfA1 ASN 138 HB3 -0.13 -0.03 -0.09 -0.04 2.79 2.50 2jkfA1 ASN 138 HD21 -0.04 -0.04 -0.09 -0.04 7.03 6.83 2jkfA1 ASN 138 HD22 -0.07 0.35 -0.01 -0.04 7.74 7.96 2jkfA1 ILE 139 H -0.07 0.69 0.23 -0.55 8.25 8.54 2jkfA1 ILE 139 HA -0.11 0.24 0.88 -0.75 4.18 4.44 2jkfA1 ILE 139 HB -0.04 -0.10 -0.05 -0.04 1.89 1.66 2jkfA1 ILE 139 HG12 -0.43 0.05 -0.16 -0.04 1.49 0.91 2jkfA1 ILE 139 HG13 -0.16 -0.08 -0.45 -0.04 1.21 0.49 2jkfA1 ILE 139 HG23 0.04 0.01 -0.24 -0.04 0.93 0.70 2jkfA1 ILE 139 HD13 -0.10 0.01 -0.18 -0.04 0.88 0.56 2jkfA1 LEU 140 H -0.03 0.84 0.32 -0.55 8.37 8.96 2jkfA1 LEU 140 HA -0.10 0.23 0.98 -0.75 4.35 4.70 2jkfA1 LEU 140 HB2 0.00 -0.00 0.05 -0.04 1.64 1.65 2jkfA1 LEU 140 HB3 -0.01 0.02 0.19 -0.04 1.64 1.80 2jkfA1 LEU 140 HG -0.01 -0.02 -0.34 -0.04 1.64 1.22 2jkfA1 LEU 140 HD13 -0.04 0.04 -0.02 -0.04 0.93 0.86 2jkfA1 LEU 140 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.86 2jkfA1 VAL 141 H -0.07 0.79 0.39 -0.55 8.24 8.79 2jkfA1 VAL 141 HA 0.05 0.29 1.07 -0.75 4.13 4.78 2jkfA1 VAL 141 HB 0.17 -0.13 0.08 -0.04 2.12 2.20 2jkfA1 VAL 141 HG13 0.07 0.01 -0.15 -0.04 0.97 0.85 2jkfA1 VAL 141 HG23 0.03 0.03 -0.21 -0.04 0.95 0.75 2jkfA1 VAL 142 H 0.06 0.77 0.36 -0.55 8.24 8.89 2jkfA1 VAL 142 HA 0.06 0.24 1.16 -0.75 4.13 4.84 2jkfA1 VAL 142 HB 0.12 -0.04 0.12 -0.04 2.12 2.28 2jkfA1 VAL 142 HG13 0.09 0.02 -0.08 -0.04 0.97 0.96 2jkfA1 VAL 142 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.70 2jkfA1 LEU 143 H 0.08 0.57 0.26 -0.55 8.37 8.73 2jkfA1 LEU 143 HA -0.05 0.29 1.10 -0.75 4.35 4.94 2jkfA1 LEU 143 HB2 -0.02 -0.16 0.02 -0.04 1.64 1.44 2jkfA1 LEU 143 HB3 -0.09 0.08 0.07 -0.04 1.64 1.67 2jkfA1 LEU 143 HG -0.07 -0.04 -0.22 -0.04 1.64 1.27 2jkfA1 LEU 143 HD13 -0.43 0.03 -0.13 -0.04 0.93 0.36 2jkfA1 LEU 143 HD23 -0.18 0.02 -0.26 -0.04 0.89 0.43 2jkfA1 TYR 144 H -0.22 0.66 0.32 -0.55 8.29 8.50 2jkfA1 TYR 144 HA -0.01 0.04 0.57 -0.75 4.56 4.41 2jkfA1 TYR 144 HB2 0.01 -0.00 -0.04 -0.04 3.06 2.99 2jkfA1 TYR 144 HB3 0.04 0.10 -0.09 -0.04 2.98 2.98 2jkfA1 TYR 144 HD2 -0.06 0.04 -0.47 -0.04 7.15 6.63 2jkfA1 TYR 144 HE2 -0.20 0.07 -0.22 -0.04 6.85 6.45 2jkfA1 ASP 145 H 0.13 0.27 -0.01 -0.55 8.40 8.24 2jkfA1 ASP 145 HA -0.05 0.28 1.01 -0.75 4.63 5.11 2jkfA1 ASP 145 HB2 -0.05 0.04 -0.15 -0.04 2.71 2.51 2jkfA1 ASP 145 HB3 -0.01 0.02 0.09 -0.04 2.70 2.76 2jkfA1 GLU 146 H 0.02 0.60 0.10 -0.55 8.60 8.78 2jkfA1 GLU 146 HA 0.07 0.32 0.33 -0.75 4.29 4.26 2jkfA1 GLU 146 HB2 0.03 0.01 0.04 -0.04 2.09 2.12 2jkfA1 GLU 146 HB3 0.04 0.03 0.09 -0.04 1.99 2.11 2jkfA1 GLU 146 HG2 0.13 0.13 -0.01 -0.04 2.34 2.56 2jkfA1 GLU 146 HG3 0.22 -0.08 -0.25 -0.04 2.34 2.19 2jkfA1 GLU 147 H -0.01 0.14 -0.23 -0.55 8.60 7.95 2jkfA1 GLU 147 HA -0.01 0.13 0.64 -0.75 4.29 4.30 2jkfA1 GLU 147 HB2 -0.03 0.00 0.02 -0.04 2.09 2.04 2jkfA1 GLU 147 HB3 -0.02 0.03 0.12 -0.04 1.99 2.08 2jkfA1 GLU 147 HG2 -0.02 0.02 0.03 -0.04 2.34 2.33 2jkfA1 GLU 147 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.29 2jkfA1 LYS 148 H 0.00 0.43 -0.33 -0.55 8.42 7.98 2jkfA1 LYS 148 HA -0.01 0.23 0.87 -0.75 4.32 4.65 2jkfA1 LYS 148 HB2 -0.01 0.03 0.09 -0.04 1.87 1.94 2jkfA1 LYS 148 HB3 -0.02 0.06 0.14 -0.04 1.79 1.93 2jkfA1 LYS 148 HG2 -0.03 0.05 -0.27 -0.04 1.46 1.17 2jkfA1 LYS 148 HG3 -0.04 -0.09 -0.08 -0.04 1.46 1.21 2jkfA1 LYS 148 HD2 -0.05 -0.00 -0.03 -0.04 1.69 1.57 2jkfA1 LYS 148 HD3 -0.05 0.05 -0.02 -0.04 1.68 1.62 2jkfA1 LYS 148 HE2 -0.10 -0.05 -0.04 -0.04 2.99 2.75 2jkfA1 LYS 148 HE3 -0.10 -0.00 -0.04 -0.04 2.99 2.81 2jkfA1 GLU 149 H 0.00 0.23 -0.34 -0.55 8.60 7.95 2jkfA1 GLU 149 HA 0.00 0.01 0.29 -0.75 4.29 3.83 2jkfA1 GLU 149 HB2 -0.00 0.28 -0.18 -0.04 2.09 2.14 2jkfA1 GLU 149 HB3 -0.00 -0.03 0.26 -0.04 1.99 2.18 2jkfA1 GLU 149 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.29 2jkfA1 GLU 149 HG3 -0.01 -0.00 -0.13 -0.04 2.34 2.16 2jkfA1 GLN 150 H 0.03 0.06 -0.30 -0.55 8.47 7.72 2jkfA1 GLN 150 HA 0.01 0.23 0.85 -0.75 4.36 4.70 2jkfA1 GLN 150 HB2 0.10 -0.15 -0.15 -0.04 2.15 1.91 2jkfA1 GLN 150 HB3 0.08 0.03 0.05 -0.04 2.02 2.14 2jkfA1 GLN 150 HG2 0.02 0.11 -0.15 -0.04 2.40 2.33 2jkfA1 GLN 150 HG3 0.02 0.24 -0.41 -0.04 2.39 2.20 2jkfA1 GLN 150 HE21 -0.00 -0.10 -0.42 -0.04 6.97 6.40 2jkfA1 GLN 150 HE22 -0.00 0.26 -0.25 -0.04 7.69 7.66 2jkfA1 ASP 151 H -0.05 0.28 0.15 -0.55 8.40 8.23 2jkfA1 ASP 151 HA -0.04 0.15 0.43 -0.75 4.63 4.42 2jkfA1 ASP 151 HB2 -0.07 -0.11 0.12 -0.04 2.71 2.60 2jkfA1 ASP 151 HB3 -0.02 0.22 -0.12 -0.04 2.70 2.74 2jkfA1 ARG 152 H -0.24 0.21 0.09 -0.55 8.46 7.97 2jkfA1 ARG 152 HA -1.17 0.10 0.15 -0.75 4.34 2.66 2jkfA1 ARG 152 HB2 -0.18 0.04 0.03 -0.04 1.90 1.75 2jkfA1 ARG 152 HB3 -0.11 -0.01 0.10 -0.04 1.80 1.74 2jkfA1 ARG 152 HG2 0.03 0.02 -0.25 -0.04 1.67 1.43 2jkfA1 ARG 152 HG3 0.04 0.02 -0.06 -0.04 1.67 1.64 2jkfA1 ARG 152 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 2jkfA1 ARG 152 HD3 0.06 0.03 -0.08 -0.04 3.22 3.19 2jkfA1 GLY 153 H -0.12 0.08 -0.09 -0.55 8.43 7.75 2jkfA1 GLY 153 HA2 -0.08 0.12 0.34 -0.51 4.01 3.88 2jkfA1 GLY 153 HA3 -0.06 0.08 0.27 -0.51 4.01 3.79 2jkfA1 ASN 154 H -0.09 0.08 -0.17 -0.55 8.53 7.80 2jkfA1 ASN 154 HA -0.06 0.08 0.34 -0.75 4.76 4.38 2jkfA1 ASN 154 HB2 -0.04 -0.04 0.08 -0.04 2.88 2.83 2jkfA1 ASN 154 HB3 -0.05 0.09 0.04 -0.04 2.79 2.83 2jkfA1 ASN 154 HD21 -0.01 0.05 -0.00 -0.04 7.03 7.02 2jkfA1 ASN 154 HD22 -0.02 -0.00 0.00 -0.04 7.74 7.68 2jkfA1 SER 155 H -0.12 0.41 -0.14 -0.55 8.46 8.06 2jkfA1 SER 155 HA -0.03 0.09 0.39 -0.75 4.49 4.20 2jkfA1 SER 155 HB2 0.16 -0.04 -0.05 -0.04 3.95 3.98 2jkfA1 SER 155 HB3 0.04 0.16 0.14 -0.04 3.93 4.23 2jkfA1 LYS 156 H -0.23 0.34 -0.38 -0.55 8.42 7.59 2jkfA1 LYS 156 HA -0.68 0.01 0.40 -0.75 4.32 3.29 2jkfA1 LYS 156 HB2 -1.01 0.04 0.07 -0.04 1.87 0.93 2jkfA1 LYS 156 HB3 -0.29 0.16 0.16 -0.04 1.79 1.77 2jkfA1 LYS 156 HG2 -0.26 -0.01 -0.21 -0.04 1.46 0.93 2jkfA1 LYS 156 HG3 -0.42 -0.03 -0.03 -0.04 1.46 0.93 2jkfA1 LYS 156 HD2 -0.11 -0.01 -0.07 -0.04 1.69 1.46 2jkfA1 LYS 156 HD3 -0.10 0.00 -0.07 -0.04 1.68 1.47 2jkfA1 LYS 156 HE2 -0.05 0.00 -0.10 -0.04 2.99 2.81 2jkfA1 LYS 156 HE3 -0.04 -0.00 -0.12 -0.04 2.99 2.79 2jkfA1 ILE 157 H -0.15 0.42 -0.08 -0.55 8.25 7.89 2jkfA1 ILE 157 HA -0.18 0.02 0.41 -0.75 4.18 3.68 2jkfA1 ILE 157 HB -0.04 0.08 0.16 -0.04 1.89 2.04 2jkfA1 ILE 157 HG12 -0.04 0.08 0.04 -0.04 1.49 1.53 2jkfA1 ILE 157 HG13 0.02 -0.02 -0.01 -0.04 1.21 1.16 2jkfA1 ILE 157 HG23 0.08 -0.00 -0.09 -0.04 0.93 0.87 2jkfA1 ILE 157 HD13 0.13 -0.00 -0.01 -0.04 0.88 0.96 2jkfA1 ALA 158 H -0.10 0.52 -0.24 -0.55 8.40 8.04 2jkfA1 ALA 158 HA -0.05 0.03 0.40 -0.75 4.34 3.97 2jkfA1 ALA 158 HB3 -0.05 0.04 0.07 -0.04 1.41 1.43 2jkfA1 ALA 159 H -0.15 0.56 -0.15 -0.55 8.40 8.11 2jkfA1 ALA 159 HA -0.06 0.01 0.48 -0.75 4.34 4.01 2jkfA1 ALA 159 HB3 -0.11 0.01 0.03 -0.04 1.41 1.30 2jkfA1 LEU 160 H -0.35 0.68 -0.13 -0.55 8.37 8.03 2jkfA1 LEU 160 HA -0.64 -0.01 0.36 -0.75 4.35 3.29 2jkfA1 LEU 160 HB2 -0.88 0.11 0.15 -0.04 1.64 0.97 2jkfA1 LEU 160 HB3 -1.58 -0.04 -0.02 -0.04 1.64 -0.04 2jkfA1 LEU 160 HG -0.36 0.12 0.01 -0.04 1.64 1.37 2jkfA1 LEU 160 HD13 -0.16 -0.02 -0.12 -0.04 0.93 0.59 2jkfA1 LEU 160 HD23 -0.33 -0.02 -0.10 -0.04 0.89 0.40 2jkfA1 THR 161 H -0.31 0.51 -0.26 -0.55 8.28 7.68 2jkfA1 THR 161 HA 0.08 0.02 0.35 -0.75 4.39 4.08 2jkfA1 THR 161 HB -0.01 0.10 0.15 -0.04 4.32 4.51 2jkfA1 THR 161 HG23 0.09 -0.01 -0.07 -0.04 1.22 1.19 2jkfA1 PHE 162 H 0.03 0.46 -0.18 -0.55 8.34 8.09 2jkfA1 PHE 162 HA -0.06 0.05 0.46 -0.75 4.62 4.32 2jkfA1 PHE 162 HB2 -0.10 0.11 0.09 -0.04 3.15 3.20 2jkfA1 PHE 162 HB3 -0.12 0.07 0.11 -0.04 3.06 3.09 2jkfA1 PHE 162 HD2 -0.11 0.06 -0.13 -0.04 7.28 7.06 2jkfA1 PHE 162 HE2 -0.31 -0.01 -0.13 -0.04 7.38 6.90 2jkfA1 PHE 162 HZ 0.37 -0.05 -0.16 -0.04 7.32 7.44 2jkfA1 ALA 163 H -0.15 0.63 -0.10 -0.55 8.40 8.23 2jkfA1 ALA 163 HA -0.19 -0.03 0.37 -0.75 4.34 3.74 2jkfA1 ALA 163 HB3 -0.62 0.03 0.03 -0.04 1.41 0.81 2jkfA1 LYS 164 H -0.17 0.62 -0.23 -0.55 8.42 8.09 2jkfA1 LYS 164 HA 0.14 -0.01 0.39 -0.75 4.32 4.09 2jkfA1 LYS 164 HB2 0.41 0.06 0.10 -0.04 1.87 2.40 2jkfA1 LYS 164 HB3 0.17 0.14 0.13 -0.04 1.79 2.19 2jkfA1 LYS 164 HG2 0.02 -0.08 -0.08 -0.04 1.46 1.27 2jkfA1 LYS 164 HG3 0.34 0.06 0.03 -0.04 1.46 1.85 2jkfA1 LYS 164 HD2 0.41 -0.04 -0.03 -0.04 1.69 1.99 2jkfA1 LYS 164 HD3 0.18 -0.02 -0.04 -0.04 1.68 1.76 2jkfA1 LYS 164 HE2 0.14 0.11 0.09 -0.04 2.99 3.29 2jkfA1 LYS 164 HE3 0.12 -0.09 0.00 -0.04 2.99 2.98 2jkfA1 GLU 165 H -0.10 0.44 -0.26 -0.55 8.60 8.12 2jkfA1 GLU 165 HA -0.03 0.01 0.35 -0.75 4.29 3.86 2jkfA1 GLU 165 HB2 -0.25 0.11 0.12 -0.04 2.09 2.03 2jkfA1 GLU 165 HB3 -0.00 -0.08 0.03 -0.04 1.99 1.90 2jkfA1 GLU 165 HG2 0.02 -0.07 0.04 -0.04 2.34 2.29 2jkfA1 GLU 165 HG3 -0.02 0.40 0.18 -0.04 2.34 2.85 2jkfA1 LEU 166 H -0.24 0.48 -0.14 -0.55 8.37 7.92 2jkfA1 LEU 166 HA -0.04 0.01 0.49 -0.75 4.35 4.06 2jkfA1 LEU 166 HB2 -0.12 0.17 0.17 -0.04 1.64 1.82 2jkfA1 LEU 166 HB3 -0.04 -0.05 0.03 -0.04 1.64 1.55 2jkfA1 LEU 166 HG -0.69 0.19 0.02 -0.04 1.64 1.12 2jkfA1 LEU 166 HD13 -0.11 -0.03 -0.09 -0.04 0.93 0.66 2jkfA1 LEU 166 HD23 0.13 -0.02 -0.05 -0.04 0.89 0.91 2jkfA1 ALA 167 H -0.09 0.58 -0.10 -0.55 8.40 8.24 2jkfA1 ALA 167 HA -0.05 -0.00 0.45 -0.75 4.34 3.99 2jkfA1 ALA 167 HB3 -0.20 0.01 0.09 -0.04 1.41 1.28 2jkfA1 GLU 168 H -0.18 0.38 -0.35 -0.55 8.60 7.91 2jkfA1 GLU 168 HA -0.04 0.10 0.56 -0.75 4.29 4.17 2jkfA1 GLU 168 HB2 -0.07 0.13 0.19 -0.04 2.09 2.31 2jkfA1 GLU 168 HB3 0.01 -0.06 -0.04 -0.04 1.99 1.86 2jkfA1 GLU 168 HG2 0.17 -0.05 0.03 -0.04 2.34 2.45 2jkfA1 GLU 168 HG3 -0.29 0.04 -0.01 -0.04 2.34 2.04 2jkfA1 SER 169 H -0.03 0.44 -0.03 -0.55 8.46 8.29 2jkfA1 SER 169 HA -0.00 0.05 0.55 -0.75 4.49 4.33 2jkfA1 SER 169 HB2 0.01 -0.03 0.14 -0.04 3.95 4.02 2jkfA1 SER 169 HB3 0.01 0.01 0.11 -0.04 3.93 4.02 2jkfA1 SER 170 H -0.01 0.26 -0.34 -0.55 8.46 7.82 2jkfA1 SER 170 HA 0.02 0.07 0.55 -0.75 4.49 4.38 2jkfA1 SER 170 HB2 0.03 -0.07 0.11 -0.04 3.95 3.97 2jkfA1 SER 170 HB3 -0.00 0.13 0.17 -0.04 3.93 4.18 2jkfA1 GLN 171 H -0.01 0.17 -0.84 -0.55 8.47 7.25 2jkfA1 GLN 171 HA -0.01 0.14 0.73 -0.75 4.36 4.46 2jkfA1 GLN 171 HB2 0.05 0.17 0.09 -0.04 2.15 2.43 2jkfA1 GLN 171 HB3 0.03 -0.09 0.10 -0.04 2.02 2.02 2jkfA1 GLN 171 HG2 0.03 -0.07 -0.01 -0.04 2.40 2.31 2jkfA1 GLN 171 HG3 0.03 -0.03 -0.37 -0.04 2.39 1.99 2jkfA1 GLN 171 HE21 0.24 -0.09 0.02 -0.04 6.97 7.10 2jkfA1 GLN 171 HE22 0.07 -0.05 0.01 -0.04 7.69 7.68 2jkfA1 LEU 172 H -0.05 0.15 -0.12 -0.55 8.37 7.81 2jkfA1 LEU 172 HA -0.35 0.03 0.69 -0.75 4.35 3.96 2jkfA1 LEU 172 HB2 -0.09 0.06 0.12 -0.04 1.64 1.68 2jkfA1 LEU 172 HB3 -0.19 -0.05 0.13 -0.04 1.64 1.49 2jkfA1 LEU 172 HG -0.02 0.01 0.22 -0.04 1.64 1.82 2jkfA1 LEU 172 HD13 0.04 -0.02 0.04 -0.04 0.93 0.95 2jkfA1 LEU 172 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.76 2jkfA1 GLN 173 H -0.38 0.10 -0.06 -0.55 8.47 7.58 2jkfA1 GLN 173 HA -0.06 0.25 0.77 -0.75 4.36 4.57 2jkfA1 GLN 173 HB2 -0.02 -0.06 0.14 -0.04 2.15 2.16 2jkfA1 GLN 173 HB3 -0.04 0.24 -0.16 -0.04 2.02 2.02 2jkfA1 GLN 173 HG2 -0.09 0.04 -0.11 -0.04 2.40 2.20 2jkfA1 GLN 173 HG3 -0.03 -0.06 -0.11 -0.04 2.39 2.14 2jkfA1 GLN 173 HE21 -0.00 -0.03 0.00 -0.04 6.97 6.90 2jkfA1 GLN 173 HE22 -0.00 -0.04 -0.02 -0.04 7.69 7.58 2jkfA1 HIS 174 H -0.47 0.10 -0.10 -0.55 8.41 7.41 2jkfA1 HIS 174 HA 0.00 0.22 0.51 -0.75 4.63 4.61 2jkfA1 HIS 174 HB2 0.00 0.03 0.05 -0.04 3.26 3.31 2jkfA1 HIS 174 HB3 0.01 0.03 -0.01 -0.04 3.20 3.18 2jkfA1 HIS 174 HD2 0.01 0.03 0.04 -0.04 6.97 7.00 2jkfA1 HIS 174 HE1 0.00 0.03 0.01 -0.04 7.75 7.75