============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 23 0.840 0.932 -27.825 3.461 -99.200 -91.000 TRP 35 1.040 9.255 -38.255 -0.946 -99.200 -91.000 TRP6 35 1.020 10.363 -36.941 -2.563 -99.200 -91.000 PHE 38 1.000 7.551 -28.020 -0.870 -99.200 -91.000 TYR 40 0.840 16.009 -20.252 -1.594 -99.200 -91.000 TYR 71 0.840 12.868 -24.333 3.686 -99.200 -91.000 PHE 73 1.000 4.405 -31.113 5.395 -99.200 -91.000 PHE 86 1.000 0.186 -33.360 8.061 -99.200 -91.000 TRP 91 1.040 19.376 -30.531 2.549 -99.200 -91.000 TRP6 91 1.020 20.467 -32.337 3.603 -99.200 -91.000 HIS 107 0.900 14.539 -16.232 1.770 -99.200 -91.000 PHE 114 1.000 3.422 -23.544 1.016 -99.200 -91.000 HIS 119 0.900 0.730 -33.016 14.679 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x67A20 GLY 1 HA2 0.00 -0.14 0.24 -0.51 4.01 3.60 1x67A20 GLY 1 HA3 0.00 -0.06 0.15 -0.51 4.01 3.59 1x67A20 SER 2 H -0.00 0.02 0.07 -0.55 8.46 8.00 1x67A20 SER 2 HA -0.00 -0.02 0.34 -0.75 4.49 4.05 1x67A20 SER 2 HB2 -0.00 0.01 -0.36 -0.04 3.95 3.55 1x67A20 SER 2 HB3 -0.00 -0.00 0.06 -0.04 3.93 3.95 1x67A20 SER 3 H -0.00 0.03 0.08 -0.55 8.46 8.03 1x67A20 SER 3 HA -0.00 0.26 0.60 -0.75 4.49 4.59 1x67A20 SER 3 HB2 -0.00 -0.08 -0.02 -0.04 3.95 3.81 1x67A20 SER 3 HB3 -0.00 0.02 0.20 -0.04 3.93 4.11 1x67A20 GLY 4 H -0.01 0.07 -0.00 -0.55 8.43 7.95 1x67A20 GLY 4 HA2 -0.01 0.28 0.83 -0.51 4.01 4.60 1x67A20 GLY 4 HA3 -0.02 -0.07 0.38 -0.51 4.01 3.79 1x67A20 SER 5 H -0.03 0.14 0.04 -0.55 8.46 8.07 1x67A20 SER 5 HA -0.03 0.27 0.82 -0.75 4.49 4.80 1x67A20 SER 5 HB2 -0.05 -0.00 0.14 -0.04 3.95 3.99 1x67A20 SER 5 HB3 -0.07 0.07 0.12 -0.04 3.93 4.02 1x67A20 SER 6 H -0.02 0.17 -0.42 -0.55 8.46 7.64 1x67A20 SER 6 HA -0.02 0.21 0.86 -0.75 4.49 4.78 1x67A20 SER 6 HB2 -0.01 -0.00 0.11 -0.04 3.95 4.01 1x67A20 SER 6 HB3 -0.01 0.02 0.13 -0.04 3.93 4.03 1x67A20 GLY 7 H -0.01 0.16 -0.34 -0.55 8.43 7.69 1x67A20 GLY 7 HA2 0.02 -0.04 0.37 -0.51 4.01 3.85 1x67A20 GLY 7 HA3 0.01 0.20 0.42 -0.51 4.01 4.13 1x67A20 MET 8 H 0.05 0.12 0.11 -0.55 8.47 8.20 1x67A20 MET 8 HA 0.16 -0.03 0.32 -0.75 4.52 4.21 1x67A20 MET 8 HB2 0.06 0.26 -0.12 -0.04 2.15 2.31 1x67A20 MET 8 HB3 0.10 0.01 0.23 -0.04 2.03 2.33 1x67A20 MET 8 HG2 0.03 0.01 0.03 -0.04 2.63 2.66 1x67A20 MET 8 HG3 0.05 -0.08 0.03 -0.04 2.56 2.52 1x67A20 MET 8 HE3 0.02 0.02 -0.02 -0.04 2.10 2.08 1x67A20 ALA 9 H 0.01 0.03 -0.25 -0.55 8.40 7.65 1x67A20 ALA 9 HA -0.28 0.16 0.73 -0.75 4.34 4.20 1x67A20 ALA 9 HB3 -0.07 0.05 -0.15 -0.04 1.41 1.20 1x67A20 ALA 10 H -0.56 0.15 0.12 -0.55 8.40 7.57 1x67A20 ALA 10 HA -0.29 -0.13 0.33 -0.75 4.34 3.50 1x67A20 ALA 10 HB3 -0.23 0.03 0.03 -0.04 1.41 1.20 1x67A20 ASN 11 H -0.12 -0.15 0.08 -0.55 8.53 7.80 1x67A20 ASN 11 HA -0.11 0.35 0.84 -0.75 4.76 5.08 1x67A20 ASN 11 HB2 -0.05 0.22 0.13 -0.04 2.88 3.13 1x67A20 ASN 11 HB3 -0.07 -0.26 0.24 -0.04 2.79 2.67 1x67A20 ASN 11 HD21 -0.05 -0.17 0.09 -0.04 7.03 6.87 1x67A20 ASN 11 HD22 -0.04 0.09 0.04 -0.04 7.74 7.78 1x67A20 LEU 12 H -0.13 -0.06 0.16 -0.55 8.37 7.80 1x67A20 LEU 12 HA -0.20 0.17 0.27 -0.75 4.35 3.82 1x67A20 LEU 12 HB2 -0.34 0.24 -0.41 -0.04 1.64 1.08 1x67A20 LEU 12 HB3 -0.54 0.05 0.14 -0.04 1.64 1.24 1x67A20 LEU 12 HG -0.31 0.06 -0.01 -0.04 1.64 1.33 1x67A20 LEU 12 HD13 -0.28 -0.02 -0.30 -0.04 0.93 0.29 1x67A20 LEU 12 HD23 -0.88 0.02 -0.10 -0.04 0.89 -0.10 1x67A20 SER 13 H -0.11 -0.11 -0.40 -0.55 8.46 7.30 1x67A20 SER 13 HA -0.12 0.27 0.72 -0.75 4.49 4.61 1x67A20 SER 13 HB2 -0.08 0.06 -0.04 -0.04 3.95 3.85 1x67A20 SER 13 HB3 -0.06 -0.04 0.00 -0.04 3.93 3.79 1x67A20 ARG 14 H -0.06 0.01 0.06 -0.55 8.46 7.92 1x67A20 ARG 14 HA -0.03 0.13 0.39 -0.75 4.34 4.08 1x67A20 ARG 14 HB2 -0.02 -0.07 0.09 -0.04 1.90 1.86 1x67A20 ARG 14 HB3 -0.01 0.08 0.03 -0.04 1.80 1.85 1x67A20 ARG 14 HG2 -0.02 0.06 0.06 -0.04 1.67 1.73 1x67A20 ARG 14 HG3 -0.02 -0.08 0.11 -0.04 1.67 1.63 1x67A20 ARG 14 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 1x67A20 ARG 14 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 1x67A20 ASN 15 H -0.06 0.04 -0.31 -0.55 8.53 7.66 1x67A20 ASN 15 HA -0.02 0.22 0.76 -0.75 4.76 4.97 1x67A20 ASN 15 HB2 -0.02 0.06 0.19 -0.04 2.88 3.06 1x67A20 ASN 15 HB3 0.01 -0.03 0.17 -0.04 2.79 2.90 1x67A20 ASN 15 HD21 0.01 0.04 -0.06 -0.04 7.03 6.99 1x67A20 ASN 15 HD22 0.01 0.03 -0.02 -0.04 7.74 7.72 1x67A20 GLY 16 H -0.07 0.50 -0.69 -0.55 8.43 7.62 1x67A20 GLY 16 HA2 -0.17 0.20 0.37 -0.51 4.01 3.89 1x67A20 GLY 16 HA3 -0.09 0.13 0.34 -0.51 4.01 3.88 1x67A20 PRO 17 HA 0.01 0.10 0.33 -0.51 4.44 4.37 1x67A20 PRO 17 HB2 0.00 0.00 -0.01 -0.04 2.28 2.23 1x67A20 PRO 17 HB3 0.00 0.07 0.06 -0.04 2.02 2.11 1x67A20 PRO 17 HG2 -0.01 0.07 0.07 -0.04 2.03 2.12 1x67A20 PRO 17 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 1x67A20 PRO 17 HD2 -0.03 0.10 0.06 -0.04 3.68 3.77 1x67A20 PRO 17 HD3 -0.04 0.18 0.17 -0.04 3.65 3.91 1x67A20 ALA 18 H 0.00 0.09 -0.46 -0.55 8.40 7.49 1x67A20 ALA 18 HA 0.04 0.09 0.41 -0.75 4.34 4.13 1x67A20 ALA 18 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 1x67A20 LEU 19 H 0.02 0.73 0.03 -0.55 8.37 8.61 1x67A20 LEU 19 HA 0.32 -0.05 0.39 -0.75 4.35 4.26 1x67A20 LEU 19 HB2 -0.22 0.18 0.18 -0.04 1.64 1.75 1x67A20 LEU 19 HB3 -0.21 -0.02 -0.05 -0.04 1.64 1.32 1x67A20 LEU 19 HG 0.02 -0.14 0.14 -0.04 1.64 1.63 1x67A20 LEU 19 HD13 -0.23 -0.02 -0.06 -0.04 0.93 0.57 1x67A20 LEU 19 HD23 0.08 -0.04 -0.31 -0.04 0.89 0.58 1x67A20 GLN 20 H 0.07 0.77 -0.10 -0.55 8.47 8.66 1x67A20 GLN 20 HA 0.36 0.05 0.38 -0.75 4.36 4.39 1x67A20 GLN 20 HB2 0.10 0.01 0.05 -0.04 2.15 2.27 1x67A20 GLN 20 HB3 0.07 0.05 0.06 -0.04 2.02 2.16 1x67A20 GLN 20 HG2 0.10 -0.01 -0.20 -0.04 2.40 2.24 1x67A20 GLN 20 HG3 0.12 -0.00 0.06 -0.04 2.39 2.53 1x67A20 GLN 20 HE21 0.05 0.00 -0.02 -0.04 6.97 6.96 1x67A20 GLN 20 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.63 1x67A20 GLU 21 H 0.12 0.34 -0.53 -0.55 8.60 7.99 1x67A20 GLU 21 HA 0.08 0.04 0.48 -0.75 4.29 4.13 1x67A20 GLU 21 HB2 0.05 0.12 0.16 -0.04 2.09 2.39 1x67A20 GLU 21 HB3 0.07 0.11 0.23 -0.04 1.99 2.36 1x67A20 GLU 21 HG2 0.02 -0.02 -0.13 -0.04 2.34 2.16 1x67A20 GLU 21 HG3 0.03 -0.03 0.00 -0.04 2.34 2.30 1x67A20 ALA 22 H 0.19 0.52 0.05 -0.55 8.40 8.60 1x67A20 ALA 22 HA 0.05 0.03 0.38 -0.75 4.34 4.04 1x67A20 ALA 22 HB3 0.20 -0.00 0.09 -0.04 1.41 1.66 1x67A20 TYR 23 H 0.29 0.20 -0.79 -0.55 8.29 7.43 1x67A20 TYR 23 HA 0.07 0.14 0.66 -0.75 4.56 4.68 1x67A20 TYR 23 HB2 -0.45 -0.03 -0.04 -0.04 3.06 2.50 1x67A20 TYR 23 HB3 -0.18 0.04 0.10 -0.04 2.98 2.90 1x67A20 TYR 23 HD2 -0.67 -0.02 -0.09 -0.04 7.15 6.33 1x67A20 TYR 23 HE2 -0.58 0.02 -0.07 -0.04 6.85 6.18 1x67A20 VAL 24 H 0.19 0.70 0.12 -0.55 8.24 8.71 1x67A20 VAL 24 HA -0.10 0.03 0.38 -0.75 4.13 3.68 1x67A20 VAL 24 HB 0.13 0.03 0.17 -0.04 2.12 2.41 1x67A20 VAL 24 HG13 0.06 -0.02 0.04 -0.04 0.97 1.01 1x67A20 VAL 24 HG23 0.03 -0.03 0.04 -0.04 0.95 0.95 1x67A20 ARG 25 H 0.02 0.37 -0.54 -0.55 8.46 7.75 1x67A20 ARG 25 HA -0.02 0.02 0.46 -0.75 4.34 4.05 1x67A20 ARG 25 HB2 -0.01 0.07 0.04 -0.04 1.90 1.96 1x67A20 ARG 25 HB3 -0.05 -0.01 -0.18 -0.04 1.80 1.52 1x67A20 ARG 25 HG2 -0.02 -0.06 -0.07 -0.04 1.67 1.49 1x67A20 ARG 25 HG3 0.01 0.05 -0.02 -0.04 1.67 1.67 1x67A20 ARG 25 HD2 -0.02 -0.06 -0.23 -0.04 3.22 2.86 1x67A20 ARG 25 HD3 -0.06 0.03 -0.12 -0.04 3.22 3.03 1x67A20 VAL 26 H -0.01 0.22 -0.28 -0.55 8.24 7.62 1x67A20 VAL 26 HA -0.03 0.06 0.08 -0.75 4.13 3.49 1x67A20 VAL 26 HB 0.10 0.05 -0.00 -0.04 2.12 2.23 1x67A20 VAL 26 HG13 -0.10 0.03 -0.27 -0.04 0.97 0.58 1x67A20 VAL 26 HG23 0.09 -0.04 -0.15 -0.04 0.95 0.81 1x67A20 VAL 27 H -0.17 0.33 -0.39 -0.55 8.24 7.46 1x67A20 VAL 27 HA 0.18 0.05 0.35 -0.75 4.13 3.95 1x67A20 VAL 27 HB -0.05 -0.07 0.00 -0.04 2.12 1.96 1x67A20 VAL 27 HG13 -1.07 0.01 -0.06 -0.04 0.97 -0.19 1x67A20 VAL 27 HG23 -0.16 -0.02 -0.09 -0.04 0.95 0.64 1x67A20 THR 28 H -0.03 0.23 -0.59 -0.55 8.28 7.34 1x67A20 THR 28 HA 0.03 -0.02 0.76 -0.75 4.39 4.40 1x67A20 THR 28 HB -0.01 0.09 0.28 -0.04 4.32 4.64 1x67A20 THR 28 HG23 0.01 -0.12 0.00 -0.04 1.22 1.07 1x67A20 GLU 29 H 0.03 0.15 0.18 -0.55 8.60 8.41 1x67A20 GLU 29 HA 0.01 0.24 0.44 -0.75 4.29 4.22 1x67A20 GLU 29 HB2 0.00 -0.03 0.08 -0.04 2.09 2.11 1x67A20 GLU 29 HB3 0.01 0.06 0.10 -0.04 1.99 2.12 1x67A20 GLU 29 HG2 0.01 0.01 0.11 -0.04 2.34 2.44 1x67A20 GLU 29 HG3 0.01 -0.02 -0.11 -0.04 2.34 2.18 1x67A20 LYS 30 H 0.01 -0.04 -0.26 -0.55 8.42 7.58 1x67A20 LYS 30 HA -0.00 0.00 0.34 -0.75 4.32 3.91 1x67A20 LYS 30 HB2 0.00 -0.04 0.09 -0.04 1.87 1.89 1x67A20 LYS 30 HB3 -0.00 0.01 -0.01 -0.04 1.79 1.75 1x67A20 LYS 30 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.37 1x67A20 LYS 30 HG3 -0.00 0.02 0.03 -0.04 1.46 1.47 1x67A20 LYS 30 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 1x67A20 LYS 30 HD3 0.01 -0.00 0.03 -0.04 1.68 1.67 1x67A20 LYS 30 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.95 1x67A20 LYS 30 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1x67A20 SER 31 H -0.01 0.09 -0.21 -0.55 8.46 7.78 1x67A20 SER 31 HA -0.02 0.06 0.56 -0.75 4.49 4.34 1x67A20 SER 31 HB2 -0.01 -0.03 0.04 -0.04 3.95 3.91 1x67A20 SER 31 HB3 -0.03 0.04 -0.15 -0.04 3.93 3.75 1x67A20 PRO 32 HA -0.03 0.13 0.50 -0.51 4.44 4.53 1x67A20 PRO 32 HB2 -0.05 -0.07 0.08 -0.04 2.28 2.20 1x67A20 PRO 32 HB3 -0.03 0.03 0.09 -0.04 2.02 2.08 1x67A20 PRO 32 HG2 -0.05 -0.02 0.13 -0.04 2.03 2.06 1x67A20 PRO 32 HG3 -0.03 0.01 0.10 -0.04 2.03 2.06 1x67A20 PRO 32 HD2 -0.03 0.05 0.13 -0.04 3.68 3.79 1x67A20 PRO 32 HD3 -0.02 0.14 0.20 -0.04 3.65 3.93 1x67A20 THR 33 H -0.05 0.45 0.17 -0.55 8.28 8.30 1x67A20 THR 33 HA -0.19 -0.04 0.50 -0.75 4.39 3.90 1x67A20 THR 33 HB -0.07 0.27 -0.47 -0.04 4.32 4.01 1x67A20 THR 33 HG23 -0.16 -0.04 -0.13 -0.04 1.22 0.84 1x67A20 ASP 34 H -0.26 0.51 0.48 -0.55 8.40 8.58 1x67A20 ASP 34 HA 0.01 0.36 1.06 -0.75 4.63 5.30 1x67A20 ASP 34 HB2 0.05 0.04 -0.03 -0.04 2.71 2.73 1x67A20 ASP 34 HB3 0.26 -0.23 0.03 -0.04 2.70 2.71 1x67A20 TRP 35 H -0.46 0.18 0.36 -0.55 7.97 7.50 1x67A20 TRP 35 HA -0.02 0.50 1.00 -0.75 4.62 5.35 1x67A20 TRP 35 HB2 -0.02 -0.10 0.03 -0.04 3.23 3.10 1x67A20 TRP 35 HB3 -0.03 -0.06 -0.15 -0.04 3.23 2.95 1x67A20 TRP 35 HD1 -0.03 -0.14 -0.15 -0.04 7.22 6.86 1x67A20 TRP 35 HE1 -0.04 -0.22 -0.17 -0.04 10.20 9.74 1x67A20 TRP 35 HE3 -0.08 -0.02 -0.17 -0.04 7.59 7.27 1x67A20 TRP 35 HZ2 -0.05 0.04 -0.28 -0.04 7.44 7.11 1x67A20 TRP 35 HZ3 -0.10 0.06 -0.26 -0.04 7.13 6.78 1x67A20 TRP 35 HH2 -0.06 0.06 -0.29 -0.04 7.19 6.85 1x67A20 ALA 36 H 0.43 -0.01 0.12 -0.55 8.40 8.39 1x67A20 ALA 36 HA -0.17 0.09 0.78 -0.75 4.34 4.28 1x67A20 ALA 36 HB3 0.06 0.04 0.05 -0.04 1.41 1.53 1x67A20 LEU 37 H -0.04 0.63 0.40 -0.55 8.37 8.82 1x67A20 LEU 37 HA 0.02 0.42 1.07 -0.75 4.35 5.10 1x67A20 LEU 37 HB2 0.28 0.04 0.09 -0.04 1.64 2.01 1x67A20 LEU 37 HB3 0.04 -0.08 -0.05 -0.04 1.64 1.51 1x67A20 LEU 37 HG 0.04 -0.03 -0.07 -0.04 1.64 1.53 1x67A20 LEU 37 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.70 1x67A20 LEU 37 HD23 -0.11 0.00 -0.22 -0.04 0.89 0.52 1x67A20 PHE 38 H 0.23 0.33 0.32 -0.55 8.34 8.66 1x67A20 PHE 38 HA 0.11 0.15 0.94 -0.75 4.62 5.06 1x67A20 PHE 38 HB2 0.15 -0.05 0.10 -0.04 3.15 3.31 1x67A20 PHE 38 HB3 0.05 -0.02 -0.13 -0.04 3.06 2.92 1x67A20 PHE 38 HD2 0.15 -0.00 -0.16 -0.04 7.28 7.23 1x67A20 PHE 38 HE2 0.15 0.04 -0.09 -0.04 7.38 7.44 1x67A20 PHE 38 HZ 0.12 0.06 -0.38 -0.04 7.32 7.08 1x67A20 THR 39 H 0.16 0.57 0.17 -0.55 8.28 8.63 1x67A20 THR 39 HA 0.16 0.19 1.02 -0.75 4.39 5.01 1x67A20 THR 39 HB 0.15 -0.08 -0.07 -0.04 4.32 4.28 1x67A20 THR 39 HG23 0.11 0.10 -0.07 -0.04 1.22 1.32 1x67A20 TYR 40 H 0.30 0.17 0.17 -0.55 8.29 8.38 1x67A20 TYR 40 HA 0.11 -0.02 0.40 -0.75 4.56 4.29 1x67A20 TYR 40 HB2 0.09 0.07 0.07 -0.04 3.06 3.25 1x67A20 TYR 40 HB3 0.08 -0.01 0.02 -0.04 2.98 3.03 1x67A20 TYR 40 HD2 0.13 0.01 0.08 -0.04 7.15 7.32 1x67A20 TYR 40 HE2 0.27 -0.03 -0.03 -0.04 6.85 7.02 1x67A20 GLU 41 H 0.19 0.17 0.20 -0.55 8.60 8.62 1x67A20 GLU 41 HA 0.09 0.17 0.56 -0.75 4.29 4.36 1x67A20 GLU 41 HB2 0.08 0.10 0.20 -0.04 2.09 2.43 1x67A20 GLU 41 HB3 0.07 -0.08 0.04 -0.04 1.99 1.99 1x67A20 GLU 41 HG2 0.05 0.08 0.06 -0.04 2.34 2.49 1x67A20 GLU 41 HG3 0.04 -0.04 0.01 -0.04 2.34 2.31 1x67A20 GLY 42 H 0.11 -0.02 -0.02 -0.55 8.43 7.96 1x67A20 GLY 42 HA2 0.06 0.30 0.79 -0.51 4.01 4.65 1x67A20 GLY 42 HA3 0.05 -0.06 0.34 -0.51 4.01 3.84 1x67A20 ASN 43 H 0.03 0.16 0.06 -0.55 8.53 8.23 1x67A20 ASN 43 HA -0.02 0.25 0.87 -0.75 4.76 5.11 1x67A20 ASN 43 HB2 0.00 0.00 0.02 -0.04 2.88 2.87 1x67A20 ASN 43 HB3 0.00 0.01 0.16 -0.04 2.79 2.92 1x67A20 ASN 43 HD21 -0.02 0.06 -0.02 -0.04 7.03 7.01 1x67A20 ASN 43 HD22 -0.03 -0.01 0.01 -0.04 7.74 7.67 1x67A20 SER 44 H 0.05 0.13 -0.28 -0.55 8.46 7.81 1x67A20 SER 44 HA 0.02 0.20 0.64 -0.75 4.49 4.61 1x67A20 SER 44 HB2 0.05 0.06 -0.08 -0.04 3.95 3.95 1x67A20 SER 44 HB3 0.03 0.11 0.04 -0.04 3.93 4.08 1x67A20 ASN 45 H 0.10 0.18 0.09 -0.55 8.53 8.35 1x67A20 ASN 45 HA 0.43 0.04 0.45 -0.75 4.76 4.93 1x67A20 ASN 45 HB2 0.07 0.05 0.16 -0.04 2.88 3.13 1x67A20 ASN 45 HB3 0.13 0.04 -0.22 -0.04 2.79 2.70 1x67A20 ASN 45 HD21 0.07 0.02 0.09 -0.04 7.03 7.18 1x67A20 ASN 45 HD22 0.11 0.04 0.09 -0.04 7.74 7.95 1x67A20 ASP 46 H 0.36 0.23 0.12 -0.55 8.40 8.56 1x67A20 ASP 46 HA -0.00 -0.21 0.53 -0.75 4.63 4.19 1x67A20 ASP 46 HB2 0.09 -0.01 -0.41 -0.04 2.71 2.33 1x67A20 ASP 46 HB3 0.04 0.01 0.13 -0.04 2.70 2.85 1x67A20 ILE 47 H -0.10 -0.04 0.15 -0.55 8.25 7.71 1x67A20 ILE 47 HA -0.17 0.13 0.31 -0.75 4.18 3.69 1x67A20 ILE 47 HB -0.22 -0.03 0.03 -0.04 1.89 1.63 1x67A20 ILE 47 HG12 -0.21 -0.22 0.06 -0.04 1.49 1.08 1x67A20 ILE 47 HG13 -0.30 0.09 -0.05 -0.04 1.21 0.91 1x67A20 ILE 47 HG23 -0.08 0.06 -0.22 -0.04 0.93 0.64 1x67A20 ILE 47 HD13 -0.80 0.02 -0.14 -0.04 0.88 -0.08 1x67A20 ARG 48 H 0.04 0.82 0.29 -0.55 8.46 9.06 1x67A20 ARG 48 HA 0.05 0.06 0.79 -0.75 4.34 4.49 1x67A20 ARG 48 HB2 0.05 -0.07 0.12 -0.04 1.90 1.97 1x67A20 ARG 48 HB3 0.03 -0.08 -0.14 -0.04 1.80 1.57 1x67A20 ARG 48 HG2 0.07 -0.11 -0.12 -0.04 1.67 1.47 1x67A20 ARG 48 HG3 0.08 0.19 -0.11 -0.04 1.67 1.79 1x67A20 ARG 48 HD2 0.06 0.14 -0.04 -0.04 3.22 3.33 1x67A20 ARG 48 HD3 0.05 -0.13 -0.01 -0.04 3.22 3.08 1x67A20 VAL 49 H 0.12 0.04 0.13 -0.55 8.24 7.99 1x67A20 VAL 49 HA 0.15 0.13 0.51 -0.75 4.13 4.17 1x67A20 VAL 49 HB 0.05 -0.01 0.05 -0.04 2.12 2.17 1x67A20 VAL 49 HG13 -0.05 0.01 -0.06 -0.04 0.97 0.83 1x67A20 VAL 49 HG23 0.17 -0.00 -0.09 -0.04 0.95 0.99 1x67A20 ALA 50 H -0.11 0.53 0.41 -0.55 8.40 8.68 1x67A20 ALA 50 HA 0.05 0.23 0.94 -0.75 4.34 4.81 1x67A20 ALA 50 HB3 0.05 -0.02 -0.22 -0.04 1.41 1.18 1x67A20 GLY 51 H -0.07 0.18 0.30 -0.55 8.43 8.29 1x67A20 GLY 51 HA2 -0.01 0.06 0.41 -0.51 4.01 3.96 1x67A20 GLY 51 HA3 0.17 0.13 0.43 -0.51 4.01 4.23 1x67A20 THR 52 H -0.22 0.26 0.21 -0.55 8.28 7.98 1x67A20 THR 52 HA -1.34 0.15 0.93 -0.75 4.39 3.38 1x67A20 THR 52 HB -0.49 0.13 0.16 -0.04 4.32 4.08 1x67A20 THR 52 HG23 -0.24 0.04 -0.07 -0.04 1.22 0.91 1x67A20 GLY 53 H -1.98 0.32 0.26 -0.55 8.43 6.48 1x67A20 GLY 53 HA2 -0.31 0.23 0.63 -0.51 4.01 4.05 1x67A20 GLY 53 HA3 -0.13 -0.00 0.29 -0.51 4.01 3.67 1x67A20 GLU 54 H 0.02 0.23 0.11 -0.55 8.60 8.41 1x67A20 GLU 54 HA -0.03 0.13 0.85 -0.75 4.29 4.49 1x67A20 GLU 54 HB2 -0.01 0.03 0.03 -0.04 2.09 2.10 1x67A20 GLU 54 HB3 -0.02 0.10 0.03 -0.04 1.99 2.06 1x67A20 GLU 54 HG2 -0.07 0.00 -0.43 -0.04 2.34 1.81 1x67A20 GLU 54 HG3 -0.15 0.02 -0.74 -0.04 2.34 1.44 1x67A20 GLY 55 H 0.35 0.02 -0.03 -0.55 8.43 8.22 1x67A20 GLY 55 HA2 0.08 0.27 0.76 -0.51 4.01 4.62 1x67A20 GLY 55 HA3 0.14 0.01 0.28 -0.51 4.01 3.93 1x67A20 GLY 56 H 0.38 -0.01 -0.07 -0.55 8.43 8.19 1x67A20 GLY 56 HA2 0.15 0.18 0.22 -0.51 4.01 4.05 1x67A20 GLY 56 HA3 0.05 0.28 0.89 -0.51 4.01 4.72 1x67A20 LEU 57 H -0.01 0.29 0.13 -0.55 8.37 8.24 1x67A20 LEU 57 HA -0.17 0.08 0.40 -0.75 4.35 3.91 1x67A20 LEU 57 HB2 -0.06 -0.02 0.10 -0.04 1.64 1.62 1x67A20 LEU 57 HB3 -0.08 0.11 0.00 -0.04 1.64 1.63 1x67A20 LEU 57 HG -0.01 -0.04 0.07 -0.04 1.64 1.62 1x67A20 LEU 57 HD13 -0.02 0.01 0.06 -0.04 0.93 0.94 1x67A20 LEU 57 HD23 -0.02 0.03 -0.06 -0.04 0.89 0.80 1x67A20 GLU 58 H -0.07 0.16 -0.17 -0.55 8.60 7.98 1x67A20 GLU 58 HA -0.10 0.07 0.33 -0.75 4.29 3.84 1x67A20 GLU 58 HB2 -0.04 0.07 -0.09 -0.04 2.09 2.00 1x67A20 GLU 58 HB3 -0.05 0.06 0.03 -0.04 1.99 1.99 1x67A20 GLU 58 HG2 -0.04 -0.04 0.06 -0.04 2.34 2.27 1x67A20 GLU 58 HG3 -0.03 -0.03 0.07 -0.04 2.34 2.30 1x67A20 GLU 59 H -0.14 0.17 -0.82 -0.55 8.60 7.26 1x67A20 GLU 59 HA -0.15 0.20 0.66 -0.75 4.29 4.26 1x67A20 GLU 59 HB2 0.04 -0.01 -0.12 -0.04 2.09 1.96 1x67A20 GLU 59 HB3 0.12 -0.05 -0.07 -0.04 1.99 1.94 1x67A20 GLU 59 HG2 0.30 -0.10 -0.03 -0.04 2.34 2.47 1x67A20 GLU 59 HG3 0.04 0.06 0.05 -0.04 2.34 2.44 1x67A20 MET 60 H -0.57 0.31 -0.05 -0.55 8.47 7.61 1x67A20 MET 60 HA -2.35 0.07 0.39 -0.75 4.52 1.87 1x67A20 MET 60 HB2 -1.04 -0.03 -0.03 -0.04 2.15 1.02 1x67A20 MET 60 HB3 -0.48 0.01 0.18 -0.04 2.03 1.70 1x67A20 MET 60 HG2 -0.60 -0.01 -0.12 -0.04 2.63 1.86 1x67A20 MET 60 HG3 -0.13 -0.05 -0.11 -0.04 2.56 2.24 1x67A20 MET 60 HE3 -0.08 0.01 -0.07 -0.04 2.10 1.91 1x67A20 VAL 61 H -0.39 0.64 0.03 -0.55 8.24 7.97 1x67A20 VAL 61 HA -0.42 -0.00 0.32 -0.75 4.13 3.27 1x67A20 VAL 61 HB -0.23 -0.02 -0.02 -0.04 2.12 1.81 1x67A20 VAL 61 HG13 -0.18 0.01 -0.01 -0.04 0.97 0.75 1x67A20 VAL 61 HG23 -0.18 -0.04 -0.12 -0.04 0.95 0.56 1x67A20 GLU 62 H -0.33 0.11 -0.81 -0.55 8.60 7.02 1x67A20 GLU 62 HA -0.17 0.02 0.27 -0.75 4.29 3.65 1x67A20 GLU 62 HB2 -0.22 0.12 0.02 -0.04 2.09 1.97 1x67A20 GLU 62 HB3 -0.13 -0.00 -0.08 -0.04 1.99 1.73 1x67A20 GLU 62 HG2 -0.11 -0.05 0.03 -0.04 2.34 2.17 1x67A20 GLU 62 HG3 -0.10 0.04 0.07 -0.04 2.34 2.32 1x67A20 GLU 63 H -0.42 0.41 -0.58 -0.55 8.60 7.46 1x67A20 GLU 63 HA -0.14 0.11 0.57 -0.75 4.29 4.07 1x67A20 GLU 63 HB2 -0.47 0.17 0.08 -0.04 2.09 1.83 1x67A20 GLU 63 HB3 -0.13 -0.08 -0.12 -0.04 1.99 1.62 1x67A20 GLU 63 HG2 -0.07 0.01 -0.12 -0.04 2.34 2.12 1x67A20 GLU 63 HG3 0.16 -0.08 -0.10 -0.04 2.34 2.28 1x67A20 LEU 64 H -0.45 0.15 -0.15 -0.55 8.37 7.37 1x67A20 LEU 64 HA -0.66 -0.07 0.29 -0.75 4.35 3.15 1x67A20 LEU 64 HB2 -0.77 0.22 0.14 -0.04 1.64 1.19 1x67A20 LEU 64 HB3 -2.20 -0.08 -0.14 -0.04 1.64 -0.82 1x67A20 LEU 64 HG -0.58 0.05 -0.08 -0.04 1.64 0.99 1x67A20 LEU 64 HD13 -0.58 -0.02 -0.10 -0.04 0.93 0.19 1x67A20 LEU 64 HD23 -0.92 -0.01 -0.13 -0.04 0.89 -0.21 1x67A20 ASN 65 H -0.17 0.12 0.16 -0.55 8.53 8.09 1x67A20 ASN 65 HA 0.05 0.18 0.87 -0.75 4.76 5.11 1x67A20 ASN 65 HB2 0.04 0.13 0.09 -0.04 2.88 3.09 1x67A20 ASN 65 HB3 0.14 -0.12 -0.02 -0.04 2.79 2.75 1x67A20 ASN 65 HD21 0.08 -0.07 -0.17 -0.04 7.03 6.83 1x67A20 ASN 65 HD22 0.05 0.01 -0.06 -0.04 7.74 7.70 1x67A20 SER 66 H 0.24 0.25 0.09 -0.55 8.46 8.49 1x67A20 SER 66 HA 0.44 0.03 0.53 -0.75 4.49 4.73 1x67A20 SER 66 HB2 0.10 -0.06 0.12 -0.04 3.95 4.07 1x67A20 SER 66 HB3 0.32 -0.01 0.12 -0.04 3.93 4.32 1x67A20 GLY 67 H 0.13 0.21 0.34 -0.55 8.43 8.57 1x67A20 GLY 67 HA2 0.01 -0.12 0.24 -0.51 4.01 3.63 1x67A20 GLY 67 HA3 0.06 0.21 0.52 -0.51 4.01 4.30 1x67A20 LYS 68 H 0.21 0.37 0.19 -0.55 8.42 8.63 1x67A20 LYS 68 HA 0.08 0.15 0.95 -0.75 4.32 4.75 1x67A20 LYS 68 HB2 0.19 0.02 0.03 -0.04 1.87 2.07 1x67A20 LYS 68 HB3 0.16 0.05 0.03 -0.04 1.79 1.99 1x67A20 LYS 68 HG2 0.08 0.06 -0.13 -0.04 1.46 1.43 1x67A20 LYS 68 HG3 0.10 -0.14 -0.46 -0.04 1.46 0.92 1x67A20 LYS 68 HD2 0.07 0.00 -0.10 -0.04 1.69 1.63 1x67A20 LYS 68 HD3 0.11 0.00 -0.06 -0.04 1.68 1.69 1x67A20 LYS 68 HE2 0.10 0.04 -0.03 -0.04 2.99 3.06 1x67A20 LYS 68 HE3 0.12 -0.01 -0.02 -0.04 2.99 3.04 1x67A20 VAL 69 H 0.11 0.12 0.15 -0.55 8.24 8.07 1x67A20 VAL 69 HA 0.03 0.11 0.57 -0.75 4.13 4.08 1x67A20 VAL 69 HB 0.26 -0.07 0.14 -0.04 2.12 2.41 1x67A20 VAL 69 HG13 -0.04 0.08 -0.01 -0.04 0.97 0.97 1x67A20 VAL 69 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.92 1x67A20 MET 70 H 0.22 0.45 0.32 -0.55 8.47 8.91 1x67A20 MET 70 HA 0.24 0.24 0.85 -0.75 4.52 5.09 1x67A20 MET 70 HB2 0.21 -0.08 -0.05 -0.04 2.15 2.19 1x67A20 MET 70 HB3 0.18 -0.06 0.03 -0.04 2.03 2.15 1x67A20 MET 70 HG2 0.22 0.05 -0.22 -0.04 2.63 2.64 1x67A20 MET 70 HG3 0.38 0.13 -0.68 -0.04 2.56 2.34 1x67A20 MET 70 HE3 0.06 0.01 -0.14 -0.04 2.10 1.98 1x67A20 TYR 71 H 0.40 0.32 0.31 -0.55 8.29 8.77 1x67A20 TYR 71 HA 0.24 0.23 1.16 -0.75 4.56 5.44 1x67A20 TYR 71 HB2 0.34 -0.04 0.16 -0.04 3.06 3.48 1x67A20 TYR 71 HB3 0.24 0.10 0.03 -0.04 2.98 3.31 1x67A20 TYR 71 HD2 0.13 0.12 -0.05 -0.04 7.15 7.30 1x67A20 TYR 71 HE2 0.05 -0.03 -0.10 -0.04 6.85 6.73 1x67A20 ALA 72 H 0.28 0.42 0.34 -0.55 8.40 8.89 1x67A20 ALA 72 HA 0.25 0.26 1.00 -0.75 4.34 5.10 1x67A20 ALA 72 HB3 0.08 -0.03 0.01 -0.04 1.41 1.44 1x67A20 PHE 73 H 0.37 0.20 0.21 -0.55 8.34 8.57 1x67A20 PHE 73 HA 0.18 0.33 1.07 -0.75 4.62 5.45 1x67A20 PHE 73 HB2 0.32 -0.03 -0.09 -0.04 3.15 3.31 1x67A20 PHE 73 HB3 0.26 -0.02 0.22 -0.04 3.06 3.48 1x67A20 PHE 73 HD2 0.04 0.01 0.06 -0.04 7.28 7.34 1x67A20 PHE 73 HE2 -0.37 -0.03 -0.16 -0.04 7.38 6.77 1x67A20 PHE 73 HZ -0.73 0.02 -0.13 -0.04 7.32 6.44 1x67A20 CYS 74 H -0.02 0.18 0.13 -0.55 8.50 8.24 1x67A20 CYS 74 HA 0.07 0.33 1.01 -0.75 4.58 5.22 1x67A20 CYS 74 HB2 0.05 -0.10 0.01 -0.04 2.97 2.89 1x67A20 CYS 74 HB3 -0.00 0.02 -0.05 -0.04 2.97 2.89 1x67A20 ARG 75 H 0.01 0.16 0.19 -0.55 8.46 8.26 1x67A20 ARG 75 HA -0.02 0.22 0.94 -0.75 4.34 4.73 1x67A20 ARG 75 HB2 0.04 0.05 -0.21 -0.04 1.90 1.74 1x67A20 ARG 75 HB3 0.02 0.00 0.19 -0.04 1.80 1.97 1x67A20 ARG 75 HG2 -0.04 -0.07 -0.22 -0.04 1.67 1.30 1x67A20 ARG 75 HG3 0.23 0.01 -0.11 -0.04 1.67 1.76 1x67A20 ARG 75 HD2 0.07 -0.04 -0.06 -0.04 3.22 3.15 1x67A20 ARG 75 HD3 0.07 0.40 0.03 -0.04 3.22 3.68 1x67A20 VAL 76 H -0.08 0.42 0.19 -0.55 8.24 8.22 1x67A20 VAL 76 HA -0.04 0.18 0.92 -0.75 4.13 4.43 1x67A20 VAL 76 HB -0.04 0.05 0.03 -0.04 2.12 2.13 1x67A20 VAL 76 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.73 1x67A20 VAL 76 HG23 -0.05 -0.01 -0.18 -0.04 0.95 0.67 1x67A20 LYS 77 H -0.05 0.11 0.12 -0.55 8.42 8.04 1x67A20 LYS 77 HA -0.12 0.24 0.71 -0.75 4.32 4.40 1x67A20 LYS 77 HB2 -0.07 0.05 -0.30 -0.04 1.87 1.51 1x67A20 LYS 77 HB3 -0.06 -0.01 -0.11 -0.04 1.79 1.57 1x67A20 LYS 77 HG2 -0.04 -0.13 0.09 -0.04 1.46 1.34 1x67A20 LYS 77 HG3 -0.04 0.16 -0.16 -0.04 1.46 1.38 1x67A20 LYS 77 HD2 -0.04 0.08 -0.08 -0.04 1.69 1.61 1x67A20 LYS 77 HD3 -0.03 -0.03 -0.02 -0.04 1.68 1.56 1x67A20 LYS 77 HE2 -0.02 -0.07 -0.00 -0.04 2.99 2.85 1x67A20 LYS 77 HE3 -0.03 0.06 -0.03 -0.04 2.99 2.95 1x67A20 ASP 78 H -0.11 0.58 0.21 -0.55 8.40 8.53 1x67A20 ASP 78 HA -0.06 0.10 0.27 -0.75 4.63 4.18 1x67A20 ASP 78 HB2 -0.10 0.05 0.15 -0.04 2.71 2.77 1x67A20 ASP 78 HB3 -0.06 -0.33 0.02 -0.04 2.70 2.29 1x67A20 PRO 79 HA -0.02 0.15 0.47 -0.51 4.44 4.53 1x67A20 PRO 79 HB2 -0.02 0.04 -0.00 -0.04 2.28 2.26 1x67A20 PRO 79 HB3 -0.02 0.04 0.09 -0.04 2.02 2.09 1x67A20 PRO 79 HG2 -0.02 -0.04 0.17 -0.04 2.03 2.10 1x67A20 PRO 79 HG3 -0.02 0.07 0.10 -0.04 2.03 2.14 1x67A20 PRO 79 HD2 -0.04 0.12 0.20 -0.04 3.68 3.93 1x67A20 PRO 79 HD3 -0.03 0.18 0.09 -0.04 3.65 3.85 1x67A20 ASN 80 H -0.02 0.09 0.06 -0.55 8.53 8.11 1x67A20 ASN 80 HA -0.02 0.23 0.78 -0.75 4.76 5.00 1x67A20 ASN 80 HB2 -0.02 0.01 0.07 -0.04 2.88 2.91 1x67A20 ASN 80 HB3 -0.01 0.04 0.03 -0.04 2.79 2.81 1x67A20 ASN 80 HD21 -0.01 -0.00 -0.05 -0.04 7.03 6.92 1x67A20 ASN 80 HD22 -0.01 0.05 -0.07 -0.04 7.74 7.67 1x67A20 SER 81 H -0.03 0.04 0.04 -0.55 8.46 7.97 1x67A20 SER 81 HA -0.03 0.10 0.33 -0.75 4.49 4.13 1x67A20 SER 81 HB2 -0.07 -0.12 0.03 -0.04 3.95 3.75 1x67A20 SER 81 HB3 -0.05 0.08 0.08 -0.04 3.93 4.00 1x67A20 GLY 82 H -0.05 -0.02 -0.74 -0.55 8.43 7.08 1x67A20 GLY 82 HA2 -0.04 0.14 0.10 -0.51 4.01 3.70 1x67A20 GLY 82 HA3 -0.03 0.10 0.27 -0.51 4.01 3.83 1x67A20 LEU 83 H -0.08 -0.09 -0.41 -0.55 8.37 7.24 1x67A20 LEU 83 HA -0.08 0.26 0.89 -0.75 4.35 4.68 1x67A20 LEU 83 HB2 -0.11 -0.10 -0.08 -0.04 1.64 1.31 1x67A20 LEU 83 HB3 -0.10 0.09 0.00 -0.04 1.64 1.59 1x67A20 LEU 83 HG -0.05 0.24 -0.28 -0.04 1.64 1.51 1x67A20 LEU 83 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.81 1x67A20 LEU 83 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.79 1x67A20 PRO 84 HA -0.18 0.03 0.33 -0.51 4.44 4.11 1x67A20 PRO 84 HB2 -0.23 0.10 0.01 -0.04 2.28 2.12 1x67A20 PRO 84 HB3 -0.10 0.00 0.03 -0.04 2.02 1.91 1x67A20 PRO 84 HG2 -0.14 0.04 0.16 -0.04 2.03 2.04 1x67A20 PRO 84 HG3 -0.07 0.03 0.10 -0.04 2.03 2.05 1x67A20 PRO 84 HD2 -0.10 0.08 0.21 -0.04 3.68 3.83 1x67A20 PRO 84 HD3 -0.08 0.16 0.19 -0.04 3.65 3.88 1x67A20 LYS 85 H -0.27 0.64 0.46 -0.55 8.42 8.69 1x67A20 LYS 85 HA -0.74 0.20 0.92 -0.75 4.32 3.94 1x67A20 LYS 85 HB2 -0.24 -0.01 0.06 -0.04 1.87 1.64 1x67A20 LYS 85 HB3 -0.43 -0.03 0.12 -0.04 1.79 1.41 1x67A20 LYS 85 HG2 -0.43 -0.01 -0.35 -0.04 1.46 0.64 1x67A20 LYS 85 HG3 -0.25 -0.08 0.02 -0.04 1.46 1.10 1x67A20 LYS 85 HD2 -0.58 0.02 0.04 -0.04 1.69 1.14 1x67A20 LYS 85 HD3 -1.09 0.02 -0.01 -0.04 1.68 0.56 1x67A20 LYS 85 HE2 -0.17 -0.15 0.00 -0.04 2.99 2.62 1x67A20 LYS 85 HE3 -0.11 0.15 0.01 -0.04 2.99 2.99 1x67A20 PHE 86 H 0.00 0.18 0.24 -0.55 8.34 8.21 1x67A20 PHE 86 HA -0.20 0.28 1.05 -0.75 4.62 4.99 1x67A20 PHE 86 HB2 0.25 0.01 -0.19 -0.04 3.15 3.18 1x67A20 PHE 86 HB3 -0.03 0.08 -0.09 -0.04 3.06 2.97 1x67A20 PHE 86 HD2 -0.03 0.10 -0.09 -0.04 7.28 7.21 1x67A20 PHE 86 HE2 0.01 0.03 -0.08 -0.04 7.38 7.30 1x67A20 PHE 86 HZ 0.00 0.04 -0.00 -0.04 7.32 7.32 1x67A20 VAL 87 H -0.08 0.43 0.21 -0.55 8.24 8.26 1x67A20 VAL 87 HA 0.14 0.23 1.04 -0.75 4.13 4.78 1x67A20 VAL 87 HB 0.03 -0.11 -0.01 -0.04 2.12 1.99 1x67A20 VAL 87 HG13 0.08 0.00 -0.13 -0.04 0.97 0.88 1x67A20 VAL 87 HG23 0.01 0.02 -0.24 -0.04 0.95 0.70 1x67A20 LEU 88 H 0.17 0.57 0.32 -0.55 8.37 8.88 1x67A20 LEU 88 HA 0.34 0.28 1.12 -0.75 4.35 5.33 1x67A20 LEU 88 HB2 0.27 0.03 -0.03 -0.04 1.64 1.87 1x67A20 LEU 88 HB3 0.18 -0.11 0.18 -0.04 1.64 1.85 1x67A20 LEU 88 HG 0.16 0.06 -0.02 -0.04 1.64 1.80 1x67A20 LEU 88 HD13 0.26 -0.04 -0.23 -0.04 0.93 0.88 1x67A20 LEU 88 HD23 0.30 0.04 0.03 -0.04 0.89 1.21 1x67A20 ILE 89 H 0.25 0.52 0.31 -0.55 8.25 8.77 1x67A20 ILE 89 HA 0.14 0.34 1.15 -0.75 4.18 5.06 1x67A20 ILE 89 HB 0.16 -0.08 0.15 -0.04 1.89 2.08 1x67A20 ILE 89 HG12 0.10 0.06 -0.11 -0.04 1.49 1.50 1x67A20 ILE 89 HG13 0.12 -0.04 -0.40 -0.04 1.21 0.85 1x67A20 ILE 89 HG23 0.18 -0.01 -0.11 -0.04 0.93 0.94 1x67A20 ILE 89 HD13 0.07 -0.02 -0.12 -0.04 0.88 0.77 1x67A20 ASN 90 H 0.11 0.61 0.33 -0.55 8.53 9.04 1x67A20 ASN 90 HA -0.03 0.18 0.88 -0.75 4.76 5.04 1x67A20 ASN 90 HB2 0.05 -0.02 0.26 -0.04 2.88 3.12 1x67A20 ASN 90 HB3 -0.02 0.03 0.14 -0.04 2.79 2.89 1x67A20 ASN 90 HD21 0.12 0.04 -0.09 -0.04 7.03 7.05 1x67A20 ASN 90 HD22 0.16 0.04 -0.11 -0.04 7.74 7.79 1x67A20 TRP 91 H 0.18 0.27 0.01 -0.55 7.97 7.88 1x67A20 TRP 91 HA -0.04 -0.07 0.20 -0.75 4.62 3.96 1x67A20 TRP 91 HB2 -0.02 -0.04 -0.04 -0.04 3.23 3.08 1x67A20 TRP 91 HB3 -0.06 0.07 0.09 -0.04 3.23 3.29 1x67A20 TRP 91 HD1 -0.01 0.05 0.04 -0.04 7.22 7.26 1x67A20 TRP 91 HE1 -0.00 0.53 0.00 -0.04 10.20 10.69 1x67A20 TRP 91 HE3 -0.02 -0.00 -0.28 -0.04 7.59 7.24 1x67A20 TRP 91 HZ2 -0.02 -0.12 -0.52 -0.04 7.44 6.75 1x67A20 TRP 91 HZ3 -0.02 0.12 -0.78 -0.04 7.13 6.41 1x67A20 TRP 91 HH2 -0.02 -0.21 -0.31 -0.04 7.19 6.61 1x67A20 THR 92 H -0.72 0.12 0.01 -0.55 8.28 7.14 1x67A20 THR 92 HA -0.36 0.05 0.84 -0.75 4.39 4.16 1x67A20 THR 92 HB -0.26 0.00 0.26 -0.04 4.32 4.29 1x67A20 THR 92 HG23 -0.15 -0.01 -0.03 -0.04 1.22 0.99 1x67A20 GLY 93 H -0.59 0.17 -0.16 -0.55 8.43 7.31 1x67A20 GLY 93 HA2 -0.60 0.13 0.44 -0.51 4.01 3.47 1x67A20 GLY 93 HA3 -0.23 -0.24 0.32 -0.51 4.01 3.36 1x67A20 GLU 94 H -0.22 0.13 0.17 -0.55 8.60 8.12 1x67A20 GLU 94 HA -0.13 0.19 0.41 -0.75 4.29 4.00 1x67A20 GLU 94 HB2 -0.07 0.05 0.04 -0.04 2.09 2.07 1x67A20 GLU 94 HB3 -0.12 -0.02 0.08 -0.04 1.99 1.90 1x67A20 GLU 94 HG2 -0.06 -0.11 0.06 -0.04 2.34 2.18 1x67A20 GLU 94 HG3 -0.04 0.08 -0.24 -0.04 2.34 2.10 1x67A20 GLY 95 H -0.06 -0.04 -0.34 -0.55 8.43 7.44 1x67A20 GLY 95 HA2 -0.03 0.05 0.28 -0.51 4.01 3.81 1x67A20 GLY 95 HA3 -0.02 0.03 0.21 -0.51 4.01 3.72 1x67A20 VAL 96 H -0.07 0.21 -0.76 -0.55 8.24 7.06 1x67A20 VAL 96 HA -0.04 -0.03 0.49 -0.75 4.13 3.80 1x67A20 VAL 96 HB -0.08 0.14 0.04 -0.04 2.12 2.17 1x67A20 VAL 96 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.79 1x67A20 VAL 96 HG23 -0.06 -0.02 -0.12 -0.04 0.95 0.72 1x67A20 ASN 97 H -0.03 0.07 0.21 -0.55 8.53 8.23 1x67A20 ASN 97 HA -0.03 0.17 0.36 -0.75 4.76 4.51 1x67A20 ASN 97 HB2 -0.03 -0.19 0.20 -0.04 2.88 2.82 1x67A20 ASN 97 HB3 -0.02 0.14 0.18 -0.04 2.79 3.05 1x67A20 ASN 97 HD21 -0.03 -0.19 -0.05 -0.04 7.03 6.72 1x67A20 ASN 97 HD22 -0.04 0.14 -0.08 -0.04 7.74 7.72 1x67A20 ASP 98 H -0.03 0.16 0.21 -0.55 8.40 8.19 1x67A20 ASP 98 HA -0.03 0.22 0.61 -0.75 4.63 4.67 1x67A20 ASP 98 HB2 -0.02 -0.02 0.12 -0.04 2.71 2.75 1x67A20 ASP 98 HB3 -0.02 0.06 0.07 -0.04 2.70 2.76 1x67A20 VAL 99 H -0.02 0.10 0.05 -0.55 8.24 7.81 1x67A20 VAL 99 HA -0.02 0.13 0.35 -0.75 4.13 3.84 1x67A20 VAL 99 HB -0.03 -0.02 0.01 -0.04 2.12 2.05 1x67A20 VAL 99 HG13 -0.02 0.03 0.03 -0.04 0.97 0.96 1x67A20 VAL 99 HG23 -0.02 0.02 0.07 -0.04 0.95 0.98 1x67A20 ARG 100 H -0.04 0.02 -0.72 -0.55 8.46 7.17 1x67A20 ARG 100 HA -0.06 0.17 0.64 -0.75 4.34 4.34 1x67A20 ARG 100 HB2 -0.05 -0.01 -0.02 -0.04 1.90 1.79 1x67A20 ARG 100 HB3 -0.05 0.11 -0.04 -0.04 1.80 1.78 1x67A20 ARG 100 HG2 -0.06 0.03 -0.06 -0.04 1.67 1.54 1x67A20 ARG 100 HG3 -0.08 -0.06 -0.13 -0.04 1.67 1.37 1x67A20 ARG 100 HD2 -0.11 -0.00 -0.01 -0.04 3.22 3.06 1x67A20 ARG 100 HD3 -0.07 0.01 -0.02 -0.04 3.22 3.09 1x67A20 LYS 101 H -0.04 0.36 -0.12 -0.55 8.42 8.06 1x67A20 LYS 101 HA -0.05 0.02 0.36 -0.75 4.32 3.91 1x67A20 LYS 101 HB2 -0.04 0.02 0.25 -0.04 1.87 2.06 1x67A20 LYS 101 HB3 -0.04 -0.01 0.01 -0.04 1.79 1.70 1x67A20 LYS 101 HG2 -0.08 -0.08 0.03 -0.04 1.46 1.29 1x67A20 LYS 101 HG3 -0.06 0.31 0.01 -0.04 1.46 1.67 1x67A20 LYS 101 HD2 -0.05 -0.09 0.00 -0.04 1.69 1.51 1x67A20 LYS 101 HD3 -0.09 -0.02 -0.02 -0.04 1.68 1.51 1x67A20 LYS 101 HE2 -0.08 0.09 0.03 -0.04 2.99 2.98 1x67A20 LYS 101 HE3 -0.05 0.09 -0.12 -0.04 2.99 2.87 1x67A20 GLY 102 H -0.03 0.41 -0.42 -0.55 8.43 7.85 1x67A20 GLY 102 HA2 -0.01 0.11 0.58 -0.51 4.01 4.18 1x67A20 GLY 102 HA3 -0.01 0.07 0.24 -0.51 4.01 3.80 1x67A20 ALA 103 H -0.04 0.22 -0.39 -0.55 8.40 7.65 1x67A20 ALA 103 HA -0.03 0.14 0.68 -0.75 4.34 4.37 1x67A20 ALA 103 HB3 -0.07 0.02 0.14 -0.04 1.41 1.47 1x67A20 CYS 104 H -0.05 0.54 -0.07 -0.55 8.50 8.38 1x67A20 CYS 104 HA -0.16 0.07 0.59 -0.75 4.58 4.33 1x67A20 CYS 104 HB2 0.09 -0.05 0.05 -0.04 2.97 3.02 1x67A20 CYS 104 HB3 -0.05 0.00 0.03 -0.04 2.97 2.91 1x67A20 ALA 105 H 0.01 0.26 -0.30 -0.55 8.40 7.82 1x67A20 ALA 105 HA 0.08 0.06 0.40 -0.75 4.34 4.12 1x67A20 ALA 105 HB3 0.03 0.09 0.09 -0.04 1.41 1.58 1x67A20 SER 106 H 0.05 0.23 -0.46 -0.55 8.46 7.73 1x67A20 SER 106 HA 0.08 0.07 0.36 -0.75 4.49 4.25 1x67A20 SER 106 HB2 0.11 0.15 0.07 -0.04 3.95 4.24 1x67A20 SER 106 HB3 0.11 0.04 0.08 -0.04 3.93 4.12 1x67A20 HIS 107 H 0.22 0.30 -0.52 -0.55 8.41 7.87 1x67A20 HIS 107 HA 0.06 -0.00 0.56 -0.75 4.63 4.49 1x67A20 HIS 107 HB2 0.22 0.34 0.13 -0.04 3.26 3.91 1x67A20 HIS 107 HB3 0.13 -0.13 0.03 -0.04 3.20 3.19 1x67A20 HIS 107 HD2 0.07 0.18 -0.11 -0.04 6.97 7.06 1x67A20 HIS 107 HE1 0.22 -0.12 -0.19 -0.04 7.75 7.61 1x67A20 VAL 108 H 0.21 0.40 -0.32 -0.55 8.24 7.98 1x67A20 VAL 108 HA 0.25 -0.04 0.33 -0.75 4.13 3.92 1x67A20 VAL 108 HB 0.12 0.22 0.11 -0.04 2.12 2.52 1x67A20 VAL 108 HG13 0.15 -0.01 -0.07 -0.04 0.97 1.01 1x67A20 VAL 108 HG23 0.18 -0.00 0.10 -0.04 0.95 1.19 1x67A20 SER 109 H 0.09 0.31 -0.54 -0.55 8.46 7.77 1x67A20 SER 109 HA 0.03 0.06 0.35 -0.75 4.49 4.18 1x67A20 SER 109 HB2 0.04 0.04 0.09 -0.04 3.95 4.08 1x67A20 SER 109 HB3 0.02 0.04 0.02 -0.04 3.93 3.97 1x67A20 THR 110 H 0.00 0.31 -0.23 -0.55 8.28 7.81 1x67A20 THR 110 HA -0.06 0.13 0.53 -0.75 4.39 4.25 1x67A20 THR 110 HB -0.12 -0.04 0.22 -0.04 4.32 4.34 1x67A20 THR 110 HG23 -0.15 0.05 -0.14 -0.04 1.22 0.94 1x67A20 MET 111 H -0.10 0.47 0.05 -0.55 8.47 8.34 1x67A20 MET 111 HA -0.19 -0.00 0.31 -0.75 4.52 3.89 1x67A20 MET 111 HB2 -0.34 0.04 0.05 -0.04 2.15 1.86 1x67A20 MET 111 HB3 -0.65 0.05 -0.09 -0.04 2.03 1.30 1x67A20 MET 111 HG2 -0.36 -0.08 -0.02 -0.04 2.63 2.13 1x67A20 MET 111 HG3 -1.29 0.02 -0.08 -0.04 2.56 1.17 1x67A20 MET 111 HE3 -0.60 0.03 -0.08 -0.04 2.10 1.42 1x67A20 ALA 112 H -0.03 0.53 -0.25 -0.55 8.40 8.11 1x67A20 ALA 112 HA -0.00 0.02 0.25 -0.75 4.34 3.85 1x67A20 ALA 112 HB3 0.04 -0.00 0.00 -0.04 1.41 1.41 1x67A20 SER 113 H -0.04 0.24 -0.59 -0.55 8.46 7.52 1x67A20 SER 113 HA -0.05 0.01 0.33 -0.75 4.49 4.04 1x67A20 SER 113 HB2 -0.04 0.17 0.19 -0.04 3.95 4.23 1x67A20 SER 113 HB3 -0.04 -0.06 -0.06 -0.04 3.93 3.72 1x67A20 PHE 114 H -0.03 0.36 -0.18 -0.55 8.34 7.93 1x67A20 PHE 114 HA -0.30 0.00 0.40 -0.75 4.62 3.96 1x67A20 PHE 114 HB2 -0.28 -0.05 0.02 -0.04 3.15 2.80 1x67A20 PHE 114 HB3 -0.36 0.06 0.14 -0.04 3.06 2.86 1x67A20 PHE 114 HD2 -0.46 -0.01 -0.05 -0.04 7.28 6.72 1x67A20 PHE 114 HE2 -0.54 -0.03 -0.12 -0.04 7.38 6.65 1x67A20 PHE 114 HZ -0.24 -0.01 -0.68 -0.04 7.32 6.34 1x67A20 LEU 115 H -0.31 0.61 -0.09 -0.55 8.37 8.03 1x67A20 LEU 115 HA -1.05 0.07 0.52 -0.75 4.35 3.14 1x67A20 LEU 115 HB2 -0.22 0.00 0.10 -0.04 1.64 1.48 1x67A20 LEU 115 HB3 -0.55 0.01 0.06 -0.04 1.64 1.11 1x67A20 LEU 115 HG -0.40 -0.01 -0.03 -0.04 1.64 1.16 1x67A20 LEU 115 HD13 -0.04 -0.02 -0.12 -0.04 0.93 0.71 1x67A20 LEU 115 HD23 -0.91 0.01 -0.14 -0.04 0.89 -0.19 1x67A20 LYS 116 H -0.46 0.46 -0.16 -0.55 8.42 7.72 1x67A20 LYS 116 HA -0.03 0.14 0.52 -0.75 4.32 4.20 1x67A20 LYS 116 HB2 -0.12 0.05 0.07 -0.04 1.87 1.83 1x67A20 LYS 116 HB3 -0.01 -0.14 0.09 -0.04 1.79 1.70 1x67A20 LYS 116 HG2 -0.07 0.13 -0.03 -0.04 1.46 1.44 1x67A20 LYS 116 HG3 -0.09 0.14 0.09 -0.04 1.46 1.56 1x67A20 LYS 116 HD2 -0.02 -0.06 0.03 -0.04 1.69 1.60 1x67A20 LYS 116 HD3 -0.01 -0.05 0.04 -0.04 1.68 1.62 1x67A20 LYS 116 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1x67A20 LYS 116 HE3 -0.03 0.06 0.03 -0.04 2.99 3.01 1x67A20 GLY 117 H 0.06 0.16 0.08 -0.55 8.43 8.19 1x67A20 GLY 117 HA2 0.15 -0.00 0.31 -0.51 4.01 3.96 1x67A20 GLY 117 HA3 0.28 0.17 0.60 -0.51 4.01 4.55 1x67A20 ALA 118 H 0.22 0.14 -0.65 -0.55 8.40 7.57 1x67A20 ALA 118 HA 0.44 0.00 0.22 -0.75 4.34 4.25 1x67A20 ALA 118 HB3 0.26 0.02 -0.11 -0.04 1.41 1.54 1x67A20 HIS 119 H 0.37 0.55 0.45 -0.55 8.41 9.24 1x67A20 HIS 119 HA 0.07 0.09 0.62 -0.75 4.63 4.67 1x67A20 HIS 119 HB2 0.02 -0.02 0.23 -0.04 3.26 3.46 1x67A20 HIS 119 HB3 0.02 0.04 0.11 -0.04 3.20 3.32 1x67A20 HIS 119 HD2 0.04 -0.08 0.29 -0.04 6.97 7.18 1x67A20 HIS 119 HE1 -0.03 -0.04 0.03 -0.04 7.75 7.67 1x67A20 VAL 120 H 0.18 0.22 0.12 -0.55 8.24 8.21 1x67A20 VAL 120 HA 0.09 0.16 0.75 -0.75 4.13 4.38 1x67A20 VAL 120 HB 0.08 -0.13 -0.07 -0.04 2.12 1.96 1x67A20 VAL 120 HG13 0.06 -0.00 -0.03 -0.04 0.97 0.95 1x67A20 VAL 120 HG23 0.08 0.06 -0.24 -0.04 0.95 0.81 1x67A20 THR 121 H 0.08 0.21 0.17 -0.55 8.28 8.18 1x67A20 THR 121 HA 0.12 0.28 1.10 -0.75 4.39 5.13 1x67A20 THR 121 HB 0.07 -0.04 0.01 -0.04 4.32 4.32 1x67A20 THR 121 HG23 0.11 -0.01 -0.01 -0.04 1.22 1.27 1x67A20 ILE 122 H 0.10 0.67 0.38 -0.55 8.25 8.85 1x67A20 ILE 122 HA 0.06 0.14 0.85 -0.75 4.18 4.47 1x67A20 ILE 122 HB 0.08 -0.05 0.05 -0.04 1.89 1.93 1x67A20 ILE 122 HG12 0.05 0.09 -0.07 -0.04 1.49 1.52 1x67A20 ILE 122 HG13 0.07 -0.06 -0.71 -0.04 1.21 0.47 1x67A20 ILE 122 HG23 0.06 -0.02 -0.14 -0.04 0.93 0.78 1x67A20 ILE 122 HD13 0.05 -0.00 -0.09 -0.04 0.88 0.80 1x67A20 ASN 123 H 0.04 0.22 0.09 -0.55 8.53 8.33 1x67A20 ASN 123 HA 0.04 0.11 1.01 -0.75 4.76 5.16 1x67A20 ASN 123 HB2 0.01 -0.01 0.25 -0.04 2.88 3.09 1x67A20 ASN 123 HB3 0.01 0.08 0.12 -0.04 2.79 2.96 1x67A20 ASN 123 HD21 0.05 0.04 -0.02 -0.04 7.03 7.06 1x67A20 ASN 123 HD22 0.06 0.02 -0.09 -0.04 7.74 7.69 1x67A20 ALA 124 H 0.06 0.11 -0.05 -0.55 8.40 7.97 1x67A20 ALA 124 HA 0.00 0.17 0.77 -0.75 4.34 4.52 1x67A20 ALA 124 HB3 0.11 -0.04 -0.02 -0.04 1.41 1.42 1x67A20 ARG 125 H -0.06 -0.03 0.14 -0.55 8.46 7.95 1x67A20 ARG 125 HA -0.54 0.08 0.67 -0.75 4.34 3.79 1x67A20 ARG 125 HB2 -0.15 -0.14 0.03 -0.04 1.90 1.60 1x67A20 ARG 125 HB3 -0.26 0.09 0.07 -0.04 1.80 1.66 1x67A20 ARG 125 HG2 -0.19 0.19 0.01 -0.04 1.67 1.64 1x67A20 ARG 125 HG3 -0.11 -0.08 -0.60 -0.04 1.67 0.84 1x67A20 ARG 125 HD2 -0.08 -0.05 -0.06 -0.04 3.22 2.99 1x67A20 ARG 125 HD3 -0.12 -0.03 -0.03 -0.04 3.22 2.99 1x67A20 ALA 126 H -0.07 0.02 0.18 -0.55 8.40 7.98 1x67A20 ALA 126 HA -0.01 0.23 0.82 -0.75 4.34 4.62 1x67A20 ALA 126 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1x67A20 GLU 127 H 0.25 0.22 0.12 -0.55 8.60 8.64 1x67A20 GLU 127 HA 0.25 0.17 0.31 -0.75 4.29 4.26 1x67A20 GLU 127 HB2 0.12 -0.03 0.10 -0.04 2.09 2.24 1x67A20 GLU 127 HB3 0.04 0.04 -0.07 -0.04 1.99 1.95 1x67A20 GLU 127 HG2 -0.11 0.06 -0.03 -0.04 2.34 2.22 1x67A20 GLU 127 HG3 0.11 -0.04 -0.07 -0.04 2.34 2.30 1x67A20 GLU 128 H 0.09 0.04 -0.25 -0.55 8.60 7.93 1x67A20 GLU 128 HA 0.03 0.14 0.46 -0.75 4.29 4.18 1x67A20 GLU 128 HB2 0.02 0.07 0.05 -0.04 2.09 2.19 1x67A20 GLU 128 HB3 0.03 0.03 0.06 -0.04 1.99 2.07 1x67A20 GLU 128 HG2 0.04 -0.13 0.00 -0.04 2.34 2.21 1x67A20 GLU 128 HG3 0.03 0.07 -0.24 -0.04 2.34 2.16 1x67A20 ASP 129 H 0.09 0.12 -0.52 -0.55 8.40 7.55 1x67A20 ASP 129 HA 0.04 0.21 0.66 -0.75 4.63 4.79 1x67A20 ASP 129 HB2 0.05 -0.17 0.14 -0.04 2.71 2.69 1x67A20 ASP 129 HB3 0.04 0.08 0.21 -0.04 2.70 2.98 1x67A20 VAL 130 H 0.07 0.18 -0.82 -0.55 8.24 7.12 1x67A20 VAL 130 HA 0.07 0.17 0.45 -0.75 4.13 4.06 1x67A20 VAL 130 HB 0.06 -0.04 0.06 -0.04 2.12 2.15 1x67A20 VAL 130 HG13 0.31 -0.01 -0.37 -0.04 0.97 0.87 1x67A20 VAL 130 HG23 0.07 -0.02 -0.13 -0.04 0.95 0.83 1x67A20 GLU 131 H 0.03 0.11 -0.10 -0.55 8.60 8.09 1x67A20 GLU 131 HA -0.03 0.19 0.48 -0.75 4.29 4.18 1x67A20 GLU 131 HB2 0.01 0.13 0.14 -0.04 2.09 2.33 1x67A20 GLU 131 HB3 -0.00 -0.21 0.01 -0.04 1.99 1.75 1x67A20 GLU 131 HG2 -0.01 -0.02 0.06 -0.04 2.34 2.33 1x67A20 GLU 131 HG3 -0.02 0.05 0.08 -0.04 2.34 2.41 1x67A20 PRO 132 HA -0.02 0.08 0.35 -0.51 4.44 4.33 1x67A20 PRO 132 HB2 -0.02 0.02 0.10 -0.04 2.28 2.35 1x67A20 PRO 132 HB3 -0.02 0.05 0.09 -0.04 2.02 2.10 1x67A20 PRO 132 HG2 -0.03 0.11 0.09 -0.04 2.03 2.16 1x67A20 PRO 132 HG3 -0.05 -0.04 0.04 -0.04 2.03 1.94 1x67A20 PRO 132 HD2 -0.02 0.12 0.19 -0.04 3.68 3.93 1x67A20 PRO 132 HD3 -0.05 0.22 0.16 -0.04 3.65 3.94 1x67A20 GLU 133 H -0.01 0.17 -0.11 -0.55 8.60 8.11 1x67A20 GLU 133 HA -0.00 0.11 0.43 -0.75 4.29 4.07 1x67A20 GLU 133 HB2 -0.00 0.08 -0.02 -0.04 2.09 2.10 1x67A20 GLU 133 HB3 -0.00 0.05 0.06 -0.04 1.99 2.05 1x67A20 GLU 133 HG2 -0.00 0.04 0.02 -0.04 2.34 2.36 1x67A20 GLU 133 HG3 -0.00 -0.25 -0.01 -0.04 2.34 2.04 1x67A20 CYS 134 H 0.00 0.00 -0.47 -0.55 8.50 7.48 1x67A20 CYS 134 HA 0.01 0.08 0.28 -0.75 4.58 4.20 1x67A20 CYS 134 HB2 0.01 -0.17 0.02 -0.04 2.97 2.80 1x67A20 CYS 134 HB3 0.03 0.08 -0.29 -0.04 2.97 2.75 1x67A20 ILE 135 H 0.01 0.28 -0.64 -0.55 8.25 7.35 1x67A20 ILE 135 HA 0.03 0.18 0.67 -0.75 4.18 4.31 1x67A20 ILE 135 HB 0.00 0.06 0.02 -0.04 1.89 1.94 1x67A20 ILE 135 HG12 0.04 -0.01 -0.17 -0.04 1.49 1.31 1x67A20 ILE 135 HG13 0.03 -0.06 -0.38 -0.04 1.21 0.75 1x67A20 ILE 135 HG23 0.02 -0.00 -0.17 -0.04 0.93 0.74 1x67A20 ILE 135 HD13 -0.00 0.01 -0.29 -0.04 0.88 0.56 1x67A20 MET 136 H -0.00 0.54 0.11 -0.55 8.47 8.57 1x67A20 MET 136 HA -0.01 0.06 0.37 -0.75 4.52 4.19 1x67A20 MET 136 HB2 -0.01 -0.00 0.15 -0.04 2.15 2.25 1x67A20 MET 136 HB3 -0.01 0.02 -0.02 -0.04 2.03 1.98 1x67A20 MET 136 HG2 -0.01 -0.03 0.00 -0.04 2.63 2.55 1x67A20 MET 136 HG3 -0.01 -0.05 -0.03 -0.04 2.56 2.42 1x67A20 MET 136 HE3 -0.03 0.01 -0.12 -0.04 2.10 1.92 1x67A20 GLU 137 H 0.00 0.42 -0.48 -0.55 8.60 8.00 1x67A20 GLU 137 HA 0.00 0.04 0.41 -0.75 4.29 3.99 1x67A20 GLU 137 HB2 0.01 0.18 0.02 -0.04 2.09 2.26 1x67A20 GLU 137 HB3 0.01 0.00 -0.09 -0.04 1.99 1.87 1x67A20 GLU 137 HG2 0.00 -0.05 -0.06 -0.04 2.34 2.20 1x67A20 GLU 137 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 1x67A20 LYS 138 H 0.01 0.30 -0.47 -0.55 8.42 7.71 1x67A20 LYS 138 HA 0.02 0.12 0.72 -0.75 4.32 4.42 1x67A20 LYS 138 HB2 0.03 0.09 0.04 -0.04 1.87 1.98 1x67A20 LYS 138 HB3 0.03 0.01 0.03 -0.04 1.79 1.83 1x67A20 LYS 138 HG2 0.02 -0.08 -0.16 -0.04 1.46 1.20 1x67A20 LYS 138 HG3 0.03 0.16 0.06 -0.04 1.46 1.67 1x67A20 LYS 138 HD2 0.04 0.04 -0.00 -0.04 1.69 1.73 1x67A20 LYS 138 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 1x67A20 LYS 138 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.93 1x67A20 LYS 138 HE3 0.03 0.06 0.01 -0.04 2.99 3.05 1x67A20 VAL 139 H 0.01 0.29 -0.12 -0.55 8.24 7.87 1x67A20 VAL 139 HA 0.01 0.09 0.29 -0.75 4.13 3.76 1x67A20 VAL 139 HB -0.02 0.05 0.03 -0.04 2.12 2.13 1x67A20 VAL 139 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.68 1x67A20 VAL 139 HG23 -0.00 -0.02 -0.17 -0.04 0.95 0.71 1x67A20 ALA 140 H -0.00 0.24 -0.42 -0.55 8.40 7.67 1x67A20 ALA 140 HA -0.02 -0.05 0.38 -0.75 4.34 3.90 1x67A20 ALA 140 HB3 -0.01 0.01 0.04 -0.04 1.41 1.42 1x67A20 SER 141 H 0.01 0.14 -0.48 -0.55 8.46 7.58 1x67A20 SER 141 HA 0.01 -0.11 0.36 -0.75 4.49 4.00 1x67A20 SER 141 HB2 0.02 0.01 0.18 -0.04 3.95 4.12 1x67A20 SER 141 HB3 0.02 0.05 0.17 -0.04 3.93 4.14 1x67A20 GLY 142 H 0.01 0.04 0.20 -0.55 8.43 8.13 1x67A20 GLY 142 HA2 0.03 0.04 0.39 -0.51 4.01 3.96 1x67A20 GLY 142 HA3 0.03 0.08 0.41 -0.51 4.01 4.02 1x67A20 PRO 143 HA 0.01 -0.04 0.45 -0.51 4.44 4.35 1x67A20 PRO 143 HB2 0.01 0.03 0.11 -0.04 2.28 2.39 1x67A20 PRO 143 HB3 0.01 0.02 0.11 -0.04 2.02 2.11 1x67A20 PRO 143 HG2 0.01 0.03 0.09 -0.04 2.03 2.13 1x67A20 PRO 143 HG3 0.01 0.01 0.12 -0.04 2.03 2.12 1x67A20 PRO 143 HD2 0.02 0.15 0.15 -0.04 3.68 3.96 1x67A20 PRO 143 HD3 0.01 0.02 0.18 -0.04 3.65 3.82 1x67A20 SER 144 H 0.00 0.04 0.27 -0.55 8.46 8.23 1x67A20 SER 144 HA 0.01 0.19 0.78 -0.75 4.49 4.72 1x67A20 SER 144 HB2 0.00 0.05 0.14 -0.04 3.95 4.10 1x67A20 SER 144 HB3 0.00 -0.04 -0.02 -0.04 3.93 3.83 1x67A20 SER 145 H 0.01 0.25 0.13 -0.55 8.46 8.30 1x67A20 SER 145 HA 0.00 0.08 0.79 -0.75 4.49 4.62 1x67A20 SER 145 HB2 0.01 0.03 -0.10 -0.04 3.95 3.85 1x67A20 SER 145 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.86 1x67A20 GLY 146 H 0.00 0.13 0.02 -0.55 8.43 8.04 1x67A20 GLY 146 HA2 0.00 0.06 0.16 -0.51 4.01 3.72 1x67A20 GLY 146 HA3 0.00 0.22 0.55 -0.51 4.01 4.27