============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 13 0.840 -10.423 2.142 0.765 -99.200 -91.000 TRP 16 1.040 -6.811 3.543 8.008 -99.200 -91.000 TRP6 16 1.020 -5.351 5.165 8.902 -99.200 -91.000 TYR 21 0.840 0.922 11.325 1.909 -99.200 -91.000 PHE 36 1.000 -3.972 2.755 3.516 -99.200 -91.000 PHE 41 1.000 -0.151 -5.678 4.454 -99.200 -91.000 PHE 45 1.000 -3.449 -9.830 6.810 -99.200 -91.000 TYR 54 0.840 13.904 4.645 0.572 -99.200 -91.000 PHE 76 1.000 3.326 1.982 -8.011 -99.200 -91.000 HIS 84 0.900 2.605 6.826 -2.822 -99.200 -91.000 TYR 88 0.840 -0.724 -5.275 -7.670 -99.200 -91.000 PHE 94 1.000 -1.566 0.728 -7.269 -99.200 -91.000 HIS 96 0.900 -2.180 5.320 -4.075 -99.200 -91.000 TYR 112 0.840 2.874 10.301 -11.989 -99.200 -91.000 TRP 113 1.040 -0.540 5.791 -10.267 -99.200 -91.000 TRP6 113 1.020 0.539 6.199 -8.209 -99.200 -91.000 TYR 117 0.840 6.156 -2.819 -10.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k1gA19 MET 36 HA 0.01 -0.01 0.18 -0.75 4.52 3.94 2k1gA19 MET 36 HB2 0.01 0.01 0.05 -0.04 2.15 2.17 2k1gA19 MET 36 HB3 0.01 -0.11 0.08 -0.04 2.03 1.97 2k1gA19 MET 36 HG2 0.01 0.01 -0.02 -0.04 2.63 2.59 2k1gA19 MET 36 HG3 0.01 -0.00 -0.03 -0.04 2.56 2.50 2k1gA19 MET 36 HE3 0.01 0.00 -0.05 -0.04 2.10 2.02 2k1gA19 ASN 37 H 0.01 0.12 0.07 -0.55 8.53 8.18 2k1gA19 ASN 37 HA 0.02 0.05 0.52 -0.75 4.76 4.59 2k1gA19 ASN 37 HB2 0.01 -0.02 0.10 -0.04 2.88 2.94 2k1gA19 ASN 37 HB3 0.02 -0.01 -0.04 -0.04 2.79 2.71 2k1gA19 ASN 37 HD21 0.02 0.01 0.00 -0.04 7.03 7.02 2k1gA19 ASN 37 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2k1gA19 VAL 38 H 0.03 0.17 0.14 -0.55 8.24 8.03 2k1gA19 VAL 38 HA 0.03 0.14 0.69 -0.75 4.13 4.23 2k1gA19 VAL 38 HB 0.07 -0.03 0.15 -0.04 2.12 2.27 2k1gA19 VAL 38 HG13 0.05 0.01 -0.18 -0.04 0.97 0.80 2k1gA19 VAL 38 HG23 0.03 0.04 -0.02 -0.04 0.95 0.97 2k1gA19 ASP 39 H 0.03 0.29 0.09 -0.55 8.40 8.26 2k1gA19 ASP 39 HA 0.03 0.04 0.47 -0.75 4.63 4.43 2k1gA19 ASP 39 HB2 0.02 0.01 0.16 -0.04 2.71 2.86 2k1gA19 ASP 39 HB3 0.02 -0.10 0.05 -0.04 2.70 2.63 2k1gA19 VAL 40 H 0.05 0.20 0.22 -0.55 8.24 8.16 2k1gA19 VAL 40 HA 0.17 0.15 0.33 -0.75 4.13 4.03 2k1gA19 VAL 40 HB 0.05 -0.08 0.08 -0.04 2.12 2.13 2k1gA19 VAL 40 HG13 0.09 0.01 -0.11 -0.04 0.97 0.92 2k1gA19 VAL 40 HG23 0.04 0.06 0.12 -0.04 0.95 1.13 2k1gA19 LYS 41 H 0.04 0.12 -0.16 -0.55 8.42 7.86 2k1gA19 LYS 41 HA 0.02 0.04 0.42 -0.75 4.32 4.05 2k1gA19 LYS 41 HB2 0.01 0.07 0.13 -0.04 1.87 2.04 2k1gA19 LYS 41 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 2k1gA19 LYS 41 HG2 0.01 -0.01 -0.13 -0.04 1.46 1.29 2k1gA19 LYS 41 HG3 -0.01 -0.03 0.09 -0.04 1.46 1.47 2k1gA19 LYS 41 HD2 -0.02 0.16 0.08 -0.04 1.69 1.87 2k1gA19 LYS 41 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 2k1gA19 LYS 41 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 2k1gA19 LYS 41 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2k1gA19 SER 42 H 0.03 0.16 -0.37 -0.55 8.46 7.73 2k1gA19 SER 42 HA 0.02 0.04 0.34 -0.75 4.49 4.13 2k1gA19 SER 42 HB2 0.02 0.21 0.05 -0.04 3.95 4.19 2k1gA19 SER 42 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 2k1gA19 ARG 43 H 0.02 0.31 -0.65 -0.55 8.46 7.58 2k1gA19 ARG 43 HA -0.07 0.20 0.90 -0.75 4.34 4.62 2k1gA19 ARG 43 HB2 -0.03 0.08 0.15 -0.04 1.90 2.07 2k1gA19 ARG 43 HB3 -0.34 -0.01 0.02 -0.04 1.80 1.42 2k1gA19 ARG 43 HG2 0.01 0.04 -0.21 -0.04 1.67 1.47 2k1gA19 ARG 43 HG3 -0.04 0.01 -0.07 -0.04 1.67 1.52 2k1gA19 ARG 43 HD2 -0.05 0.01 -0.09 -0.04 3.22 3.05 2k1gA19 ARG 43 HD3 -0.18 0.01 -0.01 -0.04 3.22 3.00 2k1gA19 ILE 44 H -0.01 0.54 0.19 -0.55 8.25 8.42 2k1gA19 ILE 44 HA -0.12 0.04 0.41 -0.75 4.18 3.76 2k1gA19 ILE 44 HB -0.00 0.01 0.16 -0.04 1.89 2.01 2k1gA19 ILE 44 HG12 -0.16 -0.01 0.02 -0.04 1.49 1.29 2k1gA19 ILE 44 HG13 0.01 0.27 0.07 -0.04 1.21 1.52 2k1gA19 ILE 44 HG23 -0.03 -0.01 -0.06 -0.04 0.93 0.79 2k1gA19 ILE 44 HD13 0.04 -0.03 -0.14 -0.04 0.88 0.71 2k1gA19 MET 45 H 0.03 0.69 -0.09 -0.55 8.47 8.56 2k1gA19 MET 45 HA 0.24 0.01 0.44 -0.75 4.52 4.45 2k1gA19 MET 45 HB2 0.06 0.09 -0.01 -0.04 2.15 2.25 2k1gA19 MET 45 HB3 0.14 -0.01 -0.00 -0.04 2.03 2.12 2k1gA19 MET 45 HG2 0.03 0.04 0.06 -0.04 2.63 2.72 2k1gA19 MET 45 HG3 0.05 -0.02 -0.05 -0.04 2.56 2.50 2k1gA19 MET 45 HE3 -0.16 -0.01 -0.18 -0.04 2.10 1.71 2k1gA19 ASP 46 H 0.03 0.20 -0.69 -0.55 8.40 7.39 2k1gA19 ASP 46 HA 0.04 0.05 0.42 -0.75 4.63 4.38 2k1gA19 ASP 46 HB2 -0.01 0.18 0.17 -0.04 2.71 3.01 2k1gA19 ASP 46 HB3 -0.03 0.14 0.18 -0.04 2.70 2.94 2k1gA19 GLN 47 H 0.04 0.42 -0.07 -0.55 8.47 8.32 2k1gA19 GLN 47 HA 0.16 0.11 0.63 -0.75 4.36 4.50 2k1gA19 GLN 47 HB2 0.02 0.06 0.14 -0.04 2.15 2.33 2k1gA19 GLN 47 HB3 0.26 -0.05 -0.06 -0.04 2.02 2.14 2k1gA19 GLN 47 HG2 0.01 0.03 -0.03 -0.04 2.40 2.37 2k1gA19 GLN 47 HG3 0.02 0.05 0.01 -0.04 2.39 2.44 2k1gA19 GLN 47 HE21 0.27 -0.01 -0.06 -0.04 6.97 7.13 2k1gA19 GLN 47 HE22 0.40 -0.02 -0.17 -0.04 7.69 7.86 2k1gA19 TYR 48 H 0.27 0.52 -0.10 -0.55 8.29 8.43 2k1gA19 TYR 48 HA 0.39 -0.02 0.32 -0.75 4.56 4.50 2k1gA19 TYR 48 HB2 0.19 0.03 0.07 -0.04 3.06 3.31 2k1gA19 TYR 48 HB3 0.11 0.04 0.14 -0.04 2.98 3.23 2k1gA19 TYR 48 HD2 0.14 -0.00 -0.07 -0.04 7.15 7.18 2k1gA19 TYR 48 HE2 -0.00 0.03 -0.18 -0.04 6.85 6.66 2k1gA19 ALA 49 H 0.15 0.46 -0.53 -0.55 8.40 7.94 2k1gA19 ALA 49 HA -0.12 -0.01 0.41 -0.75 4.34 3.87 2k1gA19 ALA 49 HB3 0.01 0.07 0.10 -0.04 1.41 1.55 2k1gA19 ASP 50 H 0.07 0.33 -0.25 -0.55 8.40 8.00 2k1gA19 ASP 50 HA -0.10 0.07 0.55 -0.75 4.63 4.40 2k1gA19 ASP 50 HB2 -0.06 0.11 0.16 -0.04 2.71 2.87 2k1gA19 ASP 50 HB3 -0.29 -0.07 0.05 -0.04 2.70 2.35 2k1gA19 TRP 51 H 0.29 0.40 -0.21 -0.55 7.97 7.89 2k1gA19 TRP 51 HA 0.04 0.10 0.63 -0.75 4.62 4.64 2k1gA19 TRP 51 HB2 0.31 0.03 0.03 -0.04 3.23 3.56 2k1gA19 TRP 51 HB3 0.18 -0.10 0.14 -0.04 3.23 3.41 2k1gA19 TRP 51 HD1 0.13 0.28 -0.24 -0.04 7.22 7.36 2k1gA19 TRP 51 HE1 0.03 -0.00 -0.12 -0.04 10.20 10.07 2k1gA19 TRP 51 HE3 0.12 0.02 -0.01 -0.04 7.59 7.68 2k1gA19 TRP 51 HZ2 0.05 0.02 -0.10 -0.04 7.44 7.37 2k1gA19 TRP 51 HZ3 0.08 0.12 -0.38 -0.04 7.13 6.91 2k1gA19 TRP 51 HH2 0.07 -0.09 -0.24 -0.04 7.19 6.89 2k1gA19 LYS 52 H -0.05 0.24 -0.58 -0.55 8.42 7.47 2k1gA19 LYS 52 HA -0.21 -0.03 0.48 -0.75 4.32 3.81 2k1gA19 LYS 52 HB2 -0.12 0.19 0.20 -0.04 1.87 2.09 2k1gA19 LYS 52 HB3 -0.13 -0.08 0.07 -0.04 1.79 1.61 2k1gA19 LYS 52 HG2 -0.50 0.36 0.09 -0.04 1.46 1.37 2k1gA19 LYS 52 HG3 -0.21 -0.04 0.11 -0.04 1.46 1.28 2k1gA19 LYS 52 HD2 -0.51 0.00 0.02 -0.04 1.69 1.16 2k1gA19 LYS 52 HD3 -0.55 -0.08 -0.06 -0.04 1.68 0.94 2k1gA19 LYS 52 HE2 -0.11 -0.01 0.01 -0.04 2.99 2.84 2k1gA19 LYS 52 HE3 -0.11 0.03 -0.00 -0.04 2.99 2.86 2k1gA19 GLY 53 H -0.00 0.24 0.40 -0.55 8.43 8.52 2k1gA19 GLY 53 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 2k1gA19 GLY 53 HA3 -0.01 0.16 0.76 -0.51 4.01 4.41 2k1gA19 VAL 54 H 0.10 0.48 0.00 -0.55 8.24 8.27 2k1gA19 VAL 54 HA 0.08 0.12 0.60 -0.75 4.13 4.17 2k1gA19 VAL 54 HB 0.39 -0.03 0.21 -0.04 2.12 2.65 2k1gA19 VAL 54 HG13 0.37 0.08 -0.04 -0.04 0.97 1.33 2k1gA19 VAL 54 HG23 0.07 0.02 0.03 -0.04 0.95 1.03 2k1gA19 ARG 55 H 0.09 0.19 0.13 -0.55 8.46 8.31 2k1gA19 ARG 55 HA 0.09 0.09 0.57 -0.75 4.34 4.33 2k1gA19 ARG 55 HB2 0.09 -0.01 0.10 -0.04 1.90 2.04 2k1gA19 ARG 55 HB3 0.06 0.07 0.05 -0.04 1.80 1.94 2k1gA19 ARG 55 HG2 0.06 0.03 0.01 -0.04 1.67 1.72 2k1gA19 ARG 55 HG3 0.07 -0.09 -0.22 -0.04 1.67 1.39 2k1gA19 ARG 55 HD2 0.04 0.11 0.03 -0.04 3.22 3.36 2k1gA19 ARG 55 HD3 0.06 -0.01 -0.02 -0.04 3.22 3.21 2k1gA19 TYR 56 H 0.19 0.19 0.17 -0.55 8.29 8.29 2k1gA19 TYR 56 HA 0.07 0.31 0.90 -0.75 4.56 5.09 2k1gA19 TYR 56 HB2 0.05 -0.01 -0.15 -0.04 3.06 2.90 2k1gA19 TYR 56 HB3 0.06 0.18 0.14 -0.04 2.98 3.31 2k1gA19 TYR 56 HD2 0.07 -0.01 -0.36 -0.04 7.15 6.81 2k1gA19 TYR 56 HE2 0.12 -0.05 -0.10 -0.04 6.85 6.77 2k1gA19 ARG 57 H -0.41 0.56 0.01 -0.55 8.46 8.07 2k1gA19 ARG 57 HA 0.08 0.17 0.84 -0.75 4.34 4.68 2k1gA19 ARG 57 HB2 0.02 0.08 -0.24 -0.04 1.90 1.72 2k1gA19 ARG 57 HB3 -0.04 0.05 -0.24 -0.04 1.80 1.53 2k1gA19 ARG 57 HG2 0.01 -0.02 -0.60 -0.04 1.67 1.02 2k1gA19 ARG 57 HG3 0.04 0.03 -0.10 -0.04 1.67 1.59 2k1gA19 ARG 57 HD2 0.03 0.05 -0.16 -0.04 3.22 3.09 2k1gA19 ARG 57 HD3 0.02 -0.07 -0.21 -0.04 3.22 2.92 2k1gA19 LEU 58 H 0.13 0.22 0.04 -0.55 8.37 8.21 2k1gA19 LEU 58 HA 0.13 -0.06 0.51 -0.75 4.35 4.18 2k1gA19 LEU 58 HB2 0.09 0.05 0.18 -0.04 1.64 1.93 2k1gA19 LEU 58 HB3 0.11 0.04 0.05 -0.04 1.64 1.80 2k1gA19 LEU 58 HG 0.22 0.01 0.05 -0.04 1.64 1.88 2k1gA19 LEU 58 HD13 0.09 0.02 0.02 -0.04 0.93 1.02 2k1gA19 LEU 58 HD23 0.27 -0.02 -0.00 -0.04 0.89 1.10 2k1gA19 GLY 59 H 0.01 0.08 0.32 -0.55 8.43 8.30 2k1gA19 GLY 59 HA2 0.03 -0.04 0.33 -0.51 4.01 3.82 2k1gA19 GLY 59 HA3 0.03 0.16 0.61 -0.51 4.01 4.30 2k1gA19 GLY 60 H -0.05 0.35 -0.03 -0.55 8.43 8.15 2k1gA19 GLY 60 HA2 0.01 0.15 0.80 -0.51 4.01 4.46 2k1gA19 GLY 60 HA3 0.00 0.07 0.12 -0.51 4.01 3.69 2k1gA19 SER 61 H 0.03 0.21 0.07 -0.55 8.46 8.23 2k1gA19 SER 61 HA 0.05 -0.00 1.10 -0.75 4.49 4.88 2k1gA19 SER 61 HB2 0.06 0.06 0.20 -0.04 3.95 4.22 2k1gA19 SER 61 HB3 0.07 0.00 0.07 -0.04 3.93 4.03 2k1gA19 THR 62 H 0.19 0.36 -0.01 -0.55 8.28 8.27 2k1gA19 THR 62 HA 0.25 0.10 0.34 -0.75 4.39 4.32 2k1gA19 THR 62 HB 0.08 0.30 0.13 -0.04 4.32 4.79 2k1gA19 THR 62 HG23 0.06 -0.05 -0.29 -0.04 1.22 0.90 2k1gA19 LYS 63 H -0.03 0.22 0.10 -0.55 8.42 8.16 2k1gA19 LYS 63 HA -0.06 0.12 0.43 -0.75 4.32 4.05 2k1gA19 LYS 63 HB2 -0.18 -0.02 0.06 -0.04 1.87 1.70 2k1gA19 LYS 63 HB3 -0.25 0.11 0.07 -0.04 1.79 1.68 2k1gA19 LYS 63 HG2 -1.30 0.05 -0.01 -0.04 1.46 0.16 2k1gA19 LYS 63 HG3 -0.56 -0.08 0.04 -0.04 1.46 0.82 2k1gA19 LYS 63 HD2 -0.28 -0.03 0.01 -0.04 1.69 1.35 2k1gA19 LYS 63 HD3 -0.39 0.11 0.01 -0.04 1.68 1.36 2k1gA19 LYS 63 HE2 -0.83 0.03 -0.07 -0.04 2.99 2.08 2k1gA19 LYS 63 HE3 -0.43 -0.04 -0.02 -0.04 2.99 2.46 2k1gA19 LYS 64 H 0.03 0.00 -0.37 -0.55 8.42 7.53 2k1gA19 LYS 64 HA 0.02 0.16 0.56 -0.75 4.32 4.31 2k1gA19 LYS 64 HB2 0.03 -0.02 -0.07 -0.04 1.87 1.76 2k1gA19 LYS 64 HB3 0.02 0.03 0.03 -0.04 1.79 1.83 2k1gA19 LYS 64 HG2 0.00 0.02 -0.02 -0.04 1.46 1.43 2k1gA19 LYS 64 HG3 -0.00 0.06 -0.02 -0.04 1.46 1.45 2k1gA19 LYS 64 HD2 -0.02 -0.13 -0.10 -0.04 1.69 1.40 2k1gA19 LYS 64 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2k1gA19 LYS 64 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2k1gA19 LYS 64 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 2k1gA19 GLY 65 H 0.12 0.25 -0.71 -0.55 8.43 7.53 2k1gA19 GLY 65 HA2 0.08 0.16 0.17 -0.51 4.01 3.91 2k1gA19 GLY 65 HA3 0.05 0.03 0.18 -0.51 4.01 3.75 2k1gA19 ILE 66 H 0.07 0.66 0.31 -0.55 8.25 8.74 2k1gA19 ILE 66 HA 0.03 0.04 1.02 -0.75 4.18 4.52 2k1gA19 ILE 66 HB 0.36 0.14 -0.02 -0.04 1.89 2.33 2k1gA19 ILE 66 HG12 -0.29 0.01 -0.10 -0.04 1.49 1.08 2k1gA19 ILE 66 HG13 -0.06 0.07 0.12 -0.04 1.21 1.30 2k1gA19 ILE 66 HG23 0.02 0.05 -0.10 -0.04 0.93 0.86 2k1gA19 ILE 66 HD13 0.09 -0.02 -0.05 -0.04 0.88 0.87 2k1gA19 ASP 67 H -0.11 0.07 0.34 -0.55 8.40 8.16 2k1gA19 ASP 67 HA -1.02 0.22 0.94 -0.75 4.63 4.01 2k1gA19 ASP 67 HB2 -0.06 -0.12 0.29 -0.04 2.71 2.77 2k1gA19 ASP 67 HB3 -0.16 0.20 0.21 -0.04 2.70 2.91 2k1gA19 CYS 68 H 0.21 0.17 0.22 -0.55 8.50 8.55 2k1gA19 CYS 68 HA 0.16 0.14 0.49 -0.75 4.58 4.61 2k1gA19 CYS 68 HB2 -0.15 -0.06 0.21 -0.04 2.97 2.93 2k1gA19 CYS 68 HB3 0.18 0.06 0.25 -0.04 2.97 3.43 2k1gA19 SER 69 H 0.05 0.09 0.05 -0.55 8.46 8.09 2k1gA19 SER 69 HA -0.00 0.11 0.37 -0.75 4.49 4.21 2k1gA19 SER 69 HB2 0.02 0.15 0.00 -0.04 3.95 4.08 2k1gA19 SER 69 HB3 0.00 0.12 -0.33 -0.04 3.93 3.68 2k1gA19 GLY 70 H 0.01 -0.05 -0.31 -0.55 8.43 7.53 2k1gA19 GLY 70 HA2 -0.00 0.14 0.34 -0.51 4.01 3.98 2k1gA19 GLY 70 HA3 -0.01 -0.02 0.29 -0.51 4.01 3.76 2k1gA19 PHE 71 H 0.04 0.47 -0.18 -0.55 8.34 8.12 2k1gA19 PHE 71 HA -0.65 0.05 0.32 -0.75 4.62 3.57 2k1gA19 PHE 71 HB2 -0.27 0.04 0.02 -0.04 3.15 2.90 2k1gA19 PHE 71 HB3 -0.12 0.05 0.11 -0.04 3.06 3.06 2k1gA19 PHE 71 HD2 -0.60 0.00 -0.07 -0.04 7.28 6.56 2k1gA19 PHE 71 HE2 -0.16 0.03 -0.20 -0.04 7.38 7.01 2k1gA19 PHE 71 HZ 0.05 -0.00 -0.10 -0.04 7.32 7.22 2k1gA19 VAL 72 H 0.04 0.32 -0.12 -0.55 8.24 7.93 2k1gA19 VAL 72 HA -0.15 0.01 0.37 -0.75 4.13 3.61 2k1gA19 VAL 72 HB 0.09 0.01 0.03 -0.04 2.12 2.20 2k1gA19 VAL 72 HG13 -0.01 0.03 -0.00 -0.04 0.97 0.95 2k1gA19 VAL 72 HG23 0.10 -0.01 -0.10 -0.04 0.95 0.90 2k1gA19 GLN 73 H -0.03 0.44 -0.31 -0.55 8.47 8.02 2k1gA19 GLN 73 HA 0.02 -0.02 0.39 -0.75 4.36 4.00 2k1gA19 GLN 73 HB2 -0.00 0.11 -0.01 -0.04 2.15 2.21 2k1gA19 GLN 73 HB3 -0.01 0.03 0.18 -0.04 2.02 2.18 2k1gA19 GLN 73 HG2 0.03 -0.04 -0.31 -0.04 2.40 2.03 2k1gA19 GLN 73 HG3 0.02 0.11 -0.08 -0.04 2.39 2.41 2k1gA19 GLN 73 HE21 0.01 -0.02 -0.07 -0.04 6.97 6.85 2k1gA19 GLN 73 HE22 0.03 -0.12 -0.13 -0.04 7.69 7.42 2k1gA19 ARG 74 H -0.08 0.68 -0.04 -0.55 8.46 8.47 2k1gA19 ARG 74 HA 0.07 0.01 0.32 -0.75 4.34 3.98 2k1gA19 ARG 74 HB2 -0.25 0.07 0.12 -0.04 1.90 1.80 2k1gA19 ARG 74 HB3 0.31 -0.03 -0.02 -0.04 1.80 2.01 2k1gA19 ARG 74 HG2 0.00 0.30 0.07 -0.04 1.67 2.00 2k1gA19 ARG 74 HG3 0.28 -0.09 -0.09 -0.04 1.67 1.73 2k1gA19 ARG 74 HD2 0.26 -0.00 -0.03 -0.04 3.22 3.40 2k1gA19 ARG 74 HD3 0.11 0.00 -0.05 -0.04 3.22 3.25 2k1gA19 THR 75 H -0.30 0.56 -0.17 -0.55 8.28 7.82 2k1gA19 THR 75 HA -0.15 -0.01 0.31 -0.75 4.39 3.79 2k1gA19 THR 75 HB -0.25 0.10 0.18 -0.04 4.32 4.31 2k1gA19 THR 75 HG23 -0.41 -0.03 -0.07 -0.04 1.22 0.68 2k1gA19 PHE 76 H 0.22 0.54 -0.04 -0.55 8.34 8.51 2k1gA19 PHE 76 HA 0.24 -0.04 0.37 -0.75 4.62 4.43 2k1gA19 PHE 76 HB2 0.03 0.18 0.17 -0.04 3.15 3.49 2k1gA19 PHE 76 HB3 0.13 -0.07 0.06 -0.04 3.06 3.14 2k1gA19 PHE 76 HD2 0.00 0.20 0.09 -0.04 7.28 7.54 2k1gA19 PHE 76 HE2 -0.06 -0.03 0.02 -0.04 7.38 7.26 2k1gA19 PHE 76 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 2k1gA19 ARG 77 H 0.14 0.54 -0.09 -0.55 8.46 8.50 2k1gA19 ARG 77 HA 0.11 -0.10 0.29 -0.75 4.34 3.89 2k1gA19 ARG 77 HB2 0.06 -0.06 -0.10 -0.04 1.90 1.76 2k1gA19 ARG 77 HB3 0.08 0.09 0.09 -0.04 1.80 2.02 2k1gA19 ARG 77 HG2 0.07 0.34 0.10 -0.04 1.67 2.14 2k1gA19 ARG 77 HG3 0.06 0.02 -0.05 -0.04 1.67 1.67 2k1gA19 ARG 77 HD2 0.05 0.01 -0.10 -0.04 3.22 3.14 2k1gA19 ARG 77 HD3 0.07 -0.08 -0.11 -0.04 3.22 3.05 2k1gA19 GLU 78 H 0.04 0.58 -0.10 -0.55 8.60 8.57 2k1gA19 GLU 78 HA 0.02 0.07 0.50 -0.75 4.29 4.13 2k1gA19 GLU 78 HB2 0.03 0.07 0.06 -0.04 2.09 2.21 2k1gA19 GLU 78 HB3 0.02 -0.05 0.06 -0.04 1.99 1.98 2k1gA19 GLU 78 HG2 0.09 0.20 0.11 -0.04 2.34 2.70 2k1gA19 GLU 78 HG3 0.12 -0.09 -0.01 -0.04 2.34 2.33 2k1gA19 GLN 79 H -0.09 0.25 -0.27 -0.55 8.47 7.82 2k1gA19 GLN 79 HA -0.23 0.15 0.76 -0.75 4.36 4.29 2k1gA19 GLN 79 HB2 -0.65 -0.06 0.21 -0.04 2.15 1.60 2k1gA19 GLN 79 HB3 -0.99 -0.05 0.01 -0.04 2.02 0.96 2k1gA19 GLN 79 HG2 -0.26 -0.01 -0.02 -0.04 2.40 2.07 2k1gA19 GLN 79 HG3 -0.20 0.11 0.02 -0.04 2.39 2.28 2k1gA19 GLN 79 HE21 -0.26 -0.12 -0.33 -0.04 6.97 6.22 2k1gA19 GLN 79 HE22 -0.92 0.04 -0.09 -0.04 7.69 6.67 2k1gA19 PHE 80 H -0.11 0.32 0.21 -0.55 8.34 8.21 2k1gA19 PHE 80 HA 0.02 0.13 0.47 -0.75 4.62 4.48 2k1gA19 PHE 80 HB2 0.11 -0.01 0.11 -0.04 3.15 3.32 2k1gA19 PHE 80 HB3 0.06 -0.00 0.12 -0.04 3.06 3.20 2k1gA19 PHE 80 HD2 0.04 0.04 0.07 -0.04 7.28 7.38 2k1gA19 PHE 80 HE2 -0.24 -0.01 -0.02 -0.04 7.38 7.07 2k1gA19 PHE 80 HZ -0.08 -0.05 0.03 -0.04 7.32 7.19 2k1gA19 GLY 81 H 0.09 0.18 -0.29 -0.55 8.43 7.87 2k1gA19 GLY 81 HA2 0.07 0.28 0.33 -0.51 4.01 4.18 2k1gA19 GLY 81 HA3 0.08 0.07 0.60 -0.51 4.01 4.25 2k1gA19 LEU 82 H 0.22 0.26 -0.23 -0.55 8.37 8.06 2k1gA19 LEU 82 HA 0.08 0.07 0.40 -0.75 4.35 4.14 2k1gA19 LEU 82 HB2 0.20 0.03 -0.03 -0.04 1.64 1.79 2k1gA19 LEU 82 HB3 0.26 -0.11 -0.06 -0.04 1.64 1.69 2k1gA19 LEU 82 HG -0.01 -0.00 -0.33 -0.04 1.64 1.25 2k1gA19 LEU 82 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.86 2k1gA19 LEU 82 HD23 -0.18 -0.02 -0.08 -0.04 0.89 0.57 2k1gA19 GLU 83 H 0.04 0.18 0.13 -0.55 8.60 8.41 2k1gA19 GLU 83 HA 0.04 0.09 0.32 -0.75 4.29 3.99 2k1gA19 GLU 83 HB2 0.02 -0.01 0.06 -0.04 2.09 2.11 2k1gA19 GLU 83 HB3 0.03 0.07 0.07 -0.04 1.99 2.12 2k1gA19 GLU 83 HG2 0.02 0.01 0.16 -0.04 2.34 2.49 2k1gA19 GLU 83 HG3 0.01 -0.03 0.14 -0.04 2.34 2.42 2k1gA19 LEU 84 H 0.03 0.44 0.25 -0.55 8.37 8.54 2k1gA19 LEU 84 HA -0.03 0.10 0.56 -0.75 4.35 4.22 2k1gA19 LEU 84 HB2 0.01 -0.02 0.15 -0.04 1.64 1.74 2k1gA19 LEU 84 HB3 -0.04 0.02 0.00 -0.04 1.64 1.58 2k1gA19 LEU 84 HG -0.03 0.07 -0.09 -0.04 1.64 1.56 2k1gA19 LEU 84 HD13 -0.18 0.01 -0.13 -0.04 0.93 0.59 2k1gA19 LEU 84 HD23 -0.16 -0.00 -0.10 -0.04 0.89 0.59 2k1gA19 PRO 85 HA 0.01 0.16 0.45 -0.51 4.44 4.55 2k1gA19 PRO 85 HB2 0.01 -0.21 0.10 -0.04 2.28 2.13 2k1gA19 PRO 85 HB3 0.00 0.12 0.06 -0.04 2.02 2.17 2k1gA19 PRO 85 HG2 -0.01 -0.00 -0.10 -0.04 2.03 1.87 2k1gA19 PRO 85 HG3 -0.01 0.12 -0.16 -0.04 2.03 1.93 2k1gA19 PRO 85 HD2 -0.04 0.05 0.12 -0.04 3.68 3.77 2k1gA19 PRO 85 HD3 -0.02 0.27 0.15 -0.04 3.65 4.00 2k1gA19 ARG 86 H 0.02 0.14 0.11 -0.55 8.46 8.18 2k1gA19 ARG 86 HA 0.02 0.17 0.35 -0.75 4.34 4.12 2k1gA19 ARG 86 HB2 0.02 0.00 0.07 -0.04 1.90 1.96 2k1gA19 ARG 86 HB3 0.03 -0.03 0.05 -0.04 1.80 1.81 2k1gA19 ARG 86 HG2 0.03 0.03 -0.00 -0.04 1.67 1.68 2k1gA19 ARG 86 HG3 0.03 0.01 -0.04 -0.04 1.67 1.63 2k1gA19 ARG 86 HD2 0.02 0.07 -0.05 -0.04 3.22 3.22 2k1gA19 ARG 86 HD3 0.02 -0.02 -0.23 -0.04 3.22 2.95 2k1gA19 SER 87 H 0.03 0.10 -0.14 -0.55 8.46 7.90 2k1gA19 SER 87 HA 0.06 0.19 0.98 -0.75 4.49 4.96 2k1gA19 SER 87 HB2 0.07 0.12 0.00 -0.04 3.95 4.10 2k1gA19 SER 87 HB3 0.07 -0.01 0.08 -0.04 3.93 4.03 2k1gA19 THR 88 H 0.03 0.21 0.16 -0.55 8.28 8.13 2k1gA19 THR 88 HA -0.06 0.13 0.32 -0.75 4.39 4.02 2k1gA19 THR 88 HB -0.29 0.05 0.05 -0.04 4.32 4.08 2k1gA19 THR 88 HG23 -0.16 0.02 -0.17 -0.04 1.22 0.86 2k1gA19 TYR 89 H 0.11 0.06 -0.19 -0.55 8.29 7.72 2k1gA19 TYR 89 HA -0.02 0.14 0.31 -0.75 4.56 4.23 2k1gA19 TYR 89 HB2 -0.00 -0.05 0.02 -0.04 3.06 2.98 2k1gA19 TYR 89 HB3 -0.01 0.10 -0.02 -0.04 2.98 3.01 2k1gA19 TYR 89 HD2 -0.00 -0.02 0.03 -0.04 7.15 7.11 2k1gA19 TYR 89 HE2 0.01 0.06 0.02 -0.04 6.85 6.90 2k1gA19 GLU 90 H 0.09 0.03 -0.38 -0.55 8.60 7.80 2k1gA19 GLU 90 HA 0.03 0.13 0.47 -0.75 4.29 4.16 2k1gA19 GLU 90 HB2 0.02 0.09 0.07 -0.04 2.09 2.22 2k1gA19 GLU 90 HB3 0.01 0.06 0.03 -0.04 1.99 2.05 2k1gA19 GLU 90 HG2 0.03 0.08 0.00 -0.04 2.34 2.41 2k1gA19 GLU 90 HG3 0.06 -0.13 0.02 -0.04 2.34 2.25 2k1gA19 GLN 91 H -0.02 0.27 -0.23 -0.55 8.47 7.94 2k1gA19 GLN 91 HA -0.06 0.07 0.43 -0.75 4.36 4.04 2k1gA19 GLN 91 HB2 -0.08 0.12 0.08 -0.04 2.15 2.23 2k1gA19 GLN 91 HB3 -0.10 -0.01 0.02 -0.04 2.02 1.89 2k1gA19 GLN 91 HG2 -0.05 0.01 -0.02 -0.04 2.40 2.29 2k1gA19 GLN 91 HG3 -0.03 0.18 -0.04 -0.04 2.39 2.46 2k1gA19 GLN 91 HE21 -0.03 0.20 -0.12 -0.04 6.97 6.98 2k1gA19 GLN 91 HE22 -0.03 0.00 -0.03 -0.04 7.69 7.59 2k1gA19 GLN 92 H -0.05 0.26 -0.41 -0.55 8.47 7.72 2k1gA19 GLN 92 HA -0.09 0.04 0.29 -0.75 4.36 3.85 2k1gA19 GLN 92 HB2 -0.02 0.21 0.03 -0.04 2.15 2.33 2k1gA19 GLN 92 HB3 -0.06 -0.03 0.05 -0.04 2.02 1.93 2k1gA19 GLN 92 HG2 -0.14 -0.04 -0.08 -0.04 2.40 2.10 2k1gA19 GLN 92 HG3 -0.14 0.26 -0.02 -0.04 2.39 2.44 2k1gA19 GLN 92 HE21 0.06 0.16 0.01 -0.04 6.97 7.16 2k1gA19 GLN 92 HE22 0.10 -0.03 -0.05 -0.04 7.69 7.67 2k1gA19 GLU 93 H -0.03 0.25 -0.83 -0.55 8.60 7.44 2k1gA19 GLU 93 HA -0.03 0.13 0.70 -0.75 4.29 4.33 2k1gA19 GLU 93 HB2 -0.02 0.11 0.06 -0.04 2.09 2.21 2k1gA19 GLU 93 HB3 -0.02 -0.07 0.13 -0.04 1.99 1.99 2k1gA19 GLU 93 HG2 -0.00 -0.01 -0.10 -0.04 2.34 2.19 2k1gA19 GLU 93 HG3 0.01 0.13 -0.00 -0.04 2.34 2.44 2k1gA19 MET 94 H -0.06 0.37 -0.17 -0.55 8.47 8.06 2k1gA19 MET 94 HA -0.05 0.15 0.92 -0.75 4.52 4.80 2k1gA19 MET 94 HB2 -0.06 -0.07 0.06 -0.04 2.15 2.03 2k1gA19 MET 94 HB3 -0.05 -0.01 -0.01 -0.04 2.03 1.92 2k1gA19 MET 94 HG2 -0.07 0.09 0.17 -0.04 2.63 2.78 2k1gA19 MET 94 HG3 -0.11 -0.01 -0.07 -0.04 2.56 2.33 2k1gA19 MET 94 HE3 -0.04 0.03 -0.03 -0.04 2.10 2.02 2k1gA19 GLY 95 H -0.06 0.04 0.08 -0.55 8.43 7.95 2k1gA19 GLY 95 HA2 -0.06 0.00 0.32 -0.51 4.01 3.76 2k1gA19 GLY 95 HA3 -0.08 0.09 0.31 -0.51 4.01 3.82 2k1gA19 LYS 96 H -0.06 0.27 0.15 -0.55 8.42 8.23 2k1gA19 LYS 96 HA -0.05 0.22 0.90 -0.75 4.32 4.64 2k1gA19 LYS 96 HB2 -0.04 -0.02 0.08 -0.04 1.87 1.85 2k1gA19 LYS 96 HB3 -0.03 0.04 0.06 -0.04 1.79 1.82 2k1gA19 LYS 96 HG2 -0.03 -0.06 -0.24 -0.04 1.46 1.08 2k1gA19 LYS 96 HG3 -0.03 -0.02 -0.03 -0.04 1.46 1.35 2k1gA19 LYS 96 HD2 -0.03 -0.04 0.04 -0.04 1.69 1.62 2k1gA19 LYS 96 HD3 -0.04 0.24 -0.01 -0.04 1.68 1.83 2k1gA19 LYS 96 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.92 2k1gA19 LYS 96 HE3 -0.03 -0.01 -0.08 -0.04 2.99 2.83 2k1gA19 SER 97 H -0.05 0.10 0.15 -0.55 8.46 8.11 2k1gA19 SER 97 HA -0.07 0.32 0.62 -0.75 4.49 4.61 2k1gA19 SER 97 HB2 -0.07 -0.02 0.11 -0.04 3.95 3.92 2k1gA19 SER 97 HB3 -0.07 0.04 0.08 -0.04 3.93 3.94 2k1gA19 VAL 98 H -0.06 0.61 0.41 -0.55 8.24 8.65 2k1gA19 VAL 98 HA -0.02 0.10 0.71 -0.75 4.13 4.16 2k1gA19 VAL 98 HB -0.01 -0.00 -0.15 -0.04 2.12 1.92 2k1gA19 VAL 98 HG13 -0.02 0.04 -0.14 -0.04 0.97 0.81 2k1gA19 VAL 98 HG23 -0.05 -0.02 -0.20 -0.04 0.95 0.65 2k1gA19 SER 99 H 0.00 0.13 0.10 -0.55 8.46 8.15 2k1gA19 SER 99 HA 0.07 0.24 0.77 -0.75 4.49 4.82 2k1gA19 SER 99 HB2 0.02 0.11 0.06 -0.04 3.95 4.09 2k1gA19 SER 99 HB3 0.01 0.00 0.05 -0.04 3.93 3.95 2k1gA19 ARG 100 H 0.05 0.21 0.14 -0.55 8.46 8.30 2k1gA19 ARG 100 HA -0.07 0.10 0.32 -0.75 4.34 3.94 2k1gA19 ARG 100 HB2 0.00 -0.03 0.13 -0.04 1.90 1.96 2k1gA19 ARG 100 HB3 -0.03 0.06 0.05 -0.04 1.80 1.84 2k1gA19 ARG 100 HG2 0.03 -0.04 0.12 -0.04 1.67 1.74 2k1gA19 ARG 100 HG3 -0.01 0.06 0.05 -0.04 1.67 1.74 2k1gA19 ARG 100 HD2 -0.40 -0.04 0.01 -0.04 3.22 2.75 2k1gA19 ARG 100 HD3 -0.33 0.07 0.00 -0.04 3.22 2.93 2k1gA19 SER 101 H 0.01 0.06 -0.20 -0.55 8.46 7.78 2k1gA19 SER 101 HA 0.01 0.16 0.47 -0.75 4.49 4.38 2k1gA19 SER 101 HB2 0.01 -0.01 0.07 -0.04 3.95 3.97 2k1gA19 SER 101 HB3 0.01 -0.01 0.02 -0.04 3.93 3.90 2k1gA19 ASN 102 H 0.01 0.39 -0.67 -0.55 8.53 7.71 2k1gA19 ASN 102 HA 0.01 0.21 0.83 -0.75 4.76 5.06 2k1gA19 ASN 102 HB2 0.00 -0.02 0.03 -0.04 2.88 2.85 2k1gA19 ASN 102 HB3 0.00 0.04 0.10 -0.04 2.79 2.90 2k1gA19 ASN 102 HD21 0.01 0.29 -0.35 -0.04 7.03 6.94 2k1gA19 ASN 102 HD22 0.00 -0.01 -0.17 -0.04 7.74 7.51 2k1gA19 LEU 103 H 0.03 0.17 -0.07 -0.55 8.37 7.96 2k1gA19 LEU 103 HA 0.03 -0.06 0.20 -0.75 4.35 3.77 2k1gA19 LEU 103 HB2 0.16 0.09 0.11 -0.04 1.64 1.96 2k1gA19 LEU 103 HB3 0.24 -0.00 0.01 -0.04 1.64 1.85 2k1gA19 LEU 103 HG -0.02 0.14 0.03 -0.04 1.64 1.74 2k1gA19 LEU 103 HD13 -0.23 -0.01 -0.04 -0.04 0.93 0.62 2k1gA19 LEU 103 HD23 -0.13 -0.03 -0.22 -0.04 0.89 0.46 2k1gA19 ARG 104 H 0.13 0.01 0.07 -0.55 8.46 8.12 2k1gA19 ARG 104 HA 0.07 0.20 0.71 -0.75 4.34 4.57 2k1gA19 ARG 104 HB2 0.06 -0.01 -0.00 -0.04 1.90 1.90 2k1gA19 ARG 104 HB3 0.04 -0.10 0.17 -0.04 1.80 1.87 2k1gA19 ARG 104 HG2 0.03 0.08 -0.18 -0.04 1.67 1.56 2k1gA19 ARG 104 HG3 0.03 0.09 -0.17 -0.04 1.67 1.59 2k1gA19 ARG 104 HD2 0.01 0.04 -0.03 -0.04 3.22 3.21 2k1gA19 ARG 104 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2k1gA19 THR 105 H 0.05 0.18 0.11 -0.55 8.28 8.08 2k1gA19 THR 105 HA 0.09 0.26 0.87 -0.75 4.39 4.85 2k1gA19 THR 105 HB 0.04 -0.03 0.15 -0.04 4.32 4.43 2k1gA19 THR 105 HG23 0.04 -0.03 -0.02 -0.04 1.22 1.17 2k1gA19 GLY 106 H 0.16 0.77 0.29 -0.55 8.43 9.10 2k1gA19 GLY 106 HA2 0.21 0.01 0.32 -0.51 4.01 4.03 2k1gA19 GLY 106 HA3 0.10 0.19 0.87 -0.51 4.01 4.66 2k1gA19 ASP 107 H 0.15 0.10 -0.17 -0.55 8.40 7.93 2k1gA19 ASP 107 HA -0.01 0.07 0.50 -0.75 4.63 4.43 2k1gA19 ASP 107 HB2 0.01 0.03 -0.02 -0.04 2.71 2.68 2k1gA19 ASP 107 HB3 -0.08 0.03 -0.22 -0.04 2.70 2.38 2k1gA19 LEU 108 H -0.10 0.64 0.15 -0.55 8.37 8.52 2k1gA19 LEU 108 HA -0.04 0.19 0.92 -0.75 4.35 4.66 2k1gA19 LEU 108 HB2 -0.15 0.10 0.24 -0.04 1.64 1.78 2k1gA19 LEU 108 HB3 -0.12 -0.05 -0.01 -0.04 1.64 1.42 2k1gA19 LEU 108 HG -0.23 0.02 0.13 -0.04 1.64 1.52 2k1gA19 LEU 108 HD13 -0.27 0.01 -0.04 -0.04 0.93 0.59 2k1gA19 LEU 108 HD23 -0.17 -0.01 -0.13 -0.04 0.89 0.53 2k1gA19 VAL 109 H -0.15 0.59 0.32 -0.55 8.24 8.44 2k1gA19 VAL 109 HA -0.32 0.17 0.88 -0.75 4.13 4.10 2k1gA19 VAL 109 HB -0.72 0.03 -0.08 -0.04 2.12 1.32 2k1gA19 VAL 109 HG13 -0.73 0.01 -0.15 -0.04 0.97 0.06 2k1gA19 VAL 109 HG23 -0.45 0.03 0.01 -0.04 0.95 0.50 2k1gA19 LEU 110 H -0.45 0.74 0.42 -0.55 8.37 8.54 2k1gA19 LEU 110 HA -0.24 0.14 0.80 -0.75 4.35 4.30 2k1gA19 LEU 110 HB2 -0.31 -0.01 0.23 -0.04 1.64 1.51 2k1gA19 LEU 110 HB3 -0.21 -0.01 -0.03 -0.04 1.64 1.35 2k1gA19 LEU 110 HG -0.23 0.07 -0.17 -0.04 1.64 1.28 2k1gA19 LEU 110 HD13 -0.17 0.00 -0.13 -0.04 0.93 0.59 2k1gA19 LEU 110 HD23 -0.17 -0.01 -0.24 -0.04 0.89 0.43 2k1gA19 PHE 111 H 0.05 0.72 0.36 -0.55 8.34 8.92 2k1gA19 PHE 111 HA 0.01 0.29 0.85 -0.75 4.62 5.02 2k1gA19 PHE 111 HB2 0.30 -0.08 -0.01 -0.04 3.15 3.32 2k1gA19 PHE 111 HB3 0.17 0.04 -0.11 -0.04 3.06 3.13 2k1gA19 PHE 111 HD2 0.21 0.08 -0.26 -0.04 7.28 7.27 2k1gA19 PHE 111 HE2 -0.34 0.01 -0.17 -0.04 7.38 6.84 2k1gA19 PHE 111 HZ -0.84 -0.03 -0.20 -0.04 7.32 6.21 2k1gA19 ARG 112 H 0.13 0.73 0.25 -0.55 8.46 9.01 2k1gA19 ARG 112 HA 0.05 0.22 0.89 -0.75 4.34 4.75 2k1gA19 ARG 112 HB2 -0.00 0.02 0.26 -0.04 1.90 2.13 2k1gA19 ARG 112 HB3 0.01 0.01 0.08 -0.04 1.80 1.86 2k1gA19 ARG 112 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.57 2k1gA19 ARG 112 HG3 -0.02 0.10 0.02 -0.04 1.67 1.73 2k1gA19 ARG 112 HD2 -0.02 0.06 0.03 -0.04 3.22 3.25 2k1gA19 ARG 112 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.14 2k1gA19 ALA 113 H 0.09 0.43 -0.01 -0.55 8.40 8.37 2k1gA19 ALA 113 HA 0.01 0.17 0.64 -0.75 4.34 4.40 2k1gA19 ALA 113 HB3 0.11 -0.06 -0.15 -0.04 1.41 1.27 2k1gA19 GLY 114 H 0.02 0.12 0.14 -0.55 8.43 8.16 2k1gA19 GLY 114 HA2 0.02 0.22 0.46 -0.51 4.01 4.21 2k1gA19 GLY 114 HA3 0.02 0.06 0.31 -0.51 4.01 3.88 2k1gA19 SER 115 H 0.04 -0.08 -0.08 -0.55 8.46 7.78 2k1gA19 SER 115 HA 0.04 0.29 0.84 -0.75 4.49 4.92 2k1gA19 SER 115 HB2 0.02 0.05 0.04 -0.04 3.95 4.02 2k1gA19 SER 115 HB3 0.04 -0.13 0.12 -0.04 3.93 3.92 2k1gA19 THR 116 H 0.10 -0.02 -0.03 -0.55 8.28 7.78 2k1gA19 THR 116 HA 0.13 0.19 0.51 -0.75 4.39 4.47 2k1gA19 THR 116 HB 0.18 0.03 0.19 -0.04 4.32 4.68 2k1gA19 THR 116 HG23 0.23 -0.02 0.04 -0.04 1.22 1.43 2k1gA19 GLY 117 H 0.09 0.04 -0.69 -0.55 8.43 7.34 2k1gA19 GLY 117 HA2 0.10 0.21 0.32 -0.51 4.01 4.13 2k1gA19 GLY 117 HA3 0.17 0.09 0.52 -0.51 4.01 4.28 2k1gA19 ARG 118 H 0.08 0.58 -0.02 -0.55 8.46 8.55 2k1gA19 ARG 118 HA 0.02 0.38 1.05 -0.75 4.34 5.04 2k1gA19 ARG 118 HB2 -0.36 0.05 -0.06 -0.04 1.90 1.49 2k1gA19 ARG 118 HB3 -0.42 -0.13 0.07 -0.04 1.80 1.28 2k1gA19 ARG 118 HG2 -0.35 -0.02 -0.16 -0.04 1.67 1.10 2k1gA19 ARG 118 HG3 -0.14 -0.06 -0.29 -0.04 1.67 1.13 2k1gA19 ARG 118 HD2 -0.14 -0.13 -0.16 -0.04 3.22 2.75 2k1gA19 ARG 118 HD3 -0.06 0.28 0.01 -0.04 3.22 3.41 2k1gA19 HIS 119 H 0.20 0.81 0.25 -0.55 8.41 9.12 2k1gA19 HIS 119 HA 0.14 0.08 0.95 -0.75 4.63 5.05 2k1gA19 HIS 119 HB2 0.20 -0.10 -0.11 -0.04 3.26 3.21 2k1gA19 HIS 119 HB3 0.38 0.02 0.01 -0.04 3.20 3.57 2k1gA19 HIS 119 HD2 0.31 0.00 -0.34 -0.04 6.97 6.90 2k1gA19 HIS 119 HE1 0.19 0.36 0.12 -0.04 7.75 8.37 2k1gA19 VAL 120 H -0.19 0.08 0.13 -0.55 8.24 7.71 2k1gA19 VAL 120 HA -0.03 0.45 0.98 -0.75 4.13 4.78 2k1gA19 VAL 120 HB -0.09 -0.02 -0.12 -0.04 2.12 1.85 2k1gA19 VAL 120 HG13 -0.04 -0.03 -0.07 -0.04 0.97 0.79 2k1gA19 VAL 120 HG23 -0.06 0.02 -0.20 -0.04 0.95 0.67 2k1gA19 GLY 121 H -0.03 0.58 0.31 -0.55 8.43 8.75 2k1gA19 GLY 121 HA2 0.25 0.21 0.90 -0.51 4.01 4.86 2k1gA19 GLY 121 HA3 0.18 -0.02 0.17 -0.51 4.01 3.83 2k1gA19 ILE 122 H 0.31 0.73 0.27 -0.55 8.25 9.00 2k1gA19 ILE 122 HA 0.22 0.16 0.72 -0.75 4.18 4.53 2k1gA19 ILE 122 HB 0.19 -0.06 0.24 -0.04 1.89 2.22 2k1gA19 ILE 122 HG12 0.34 0.03 -0.03 -0.04 1.49 1.79 2k1gA19 ILE 122 HG13 0.24 0.03 0.07 -0.04 1.21 1.51 2k1gA19 ILE 122 HG23 0.19 0.01 -0.12 -0.04 0.93 0.97 2k1gA19 ILE 122 HD13 -0.15 -0.00 -0.01 -0.04 0.88 0.68 2k1gA19 TYR 123 H 0.27 0.67 0.30 -0.55 8.29 8.97 2k1gA19 TYR 123 HA 0.19 0.05 0.48 -0.75 4.56 4.53 2k1gA19 TYR 123 HB2 0.03 0.29 0.23 -0.04 3.06 3.57 2k1gA19 TYR 123 HB3 0.05 -0.14 0.27 -0.04 2.98 3.12 2k1gA19 TYR 123 HD2 0.08 0.05 -0.08 -0.04 7.15 7.16 2k1gA19 TYR 123 HE2 0.10 -0.02 -0.18 -0.04 6.85 6.71 2k1gA19 ILE 124 H 0.02 0.46 0.52 -0.55 8.25 8.70 2k1gA19 ILE 124 HA 0.02 0.07 0.85 -0.75 4.18 4.36 2k1gA19 ILE 124 HB -0.03 -0.04 0.17 -0.04 1.89 1.95 2k1gA19 ILE 124 HG12 -0.05 -0.01 -0.32 -0.04 1.49 1.07 2k1gA19 ILE 124 HG13 -0.09 -0.02 -0.32 -0.04 1.21 0.73 2k1gA19 ILE 124 HG23 0.01 0.05 -0.03 -0.04 0.93 0.92 2k1gA19 ILE 124 HD13 -0.12 0.00 -0.12 -0.04 0.88 0.61 2k1gA19 GLY 125 H -0.34 0.33 0.02 -0.55 8.43 7.89 2k1gA19 GLY 125 HA2 -0.11 0.12 0.35 -0.51 4.01 3.85 2k1gA19 GLY 125 HA3 -0.17 -0.05 0.43 -0.51 4.01 3.71 2k1gA19 ASN 126 H -0.12 0.16 0.12 -0.55 8.53 8.16 2k1gA19 ASN 126 HA -0.03 0.21 0.34 -0.75 4.76 4.53 2k1gA19 ASN 126 HB2 -0.04 -0.06 0.08 -0.04 2.88 2.82 2k1gA19 ASN 126 HB3 0.00 0.07 0.07 -0.04 2.79 2.89 2k1gA19 ASN 126 HD21 -0.03 -0.08 0.07 -0.04 7.03 6.94 2k1gA19 ASN 126 HD22 -0.01 0.05 -0.00 -0.04 7.74 7.74 2k1gA19 ASN 127 H -0.21 -0.23 -0.27 -0.55 8.53 7.28 2k1gA19 ASN 127 HA 0.16 0.20 0.42 -0.75 4.76 4.79 2k1gA19 ASN 127 HB2 0.09 -0.22 0.12 -0.04 2.88 2.82 2k1gA19 ASN 127 HB3 0.04 0.20 -0.12 -0.04 2.79 2.87 2k1gA19 ASN 127 HD21 -0.02 0.03 -0.22 -0.04 7.03 6.79 2k1gA19 ASN 127 HD22 -0.03 0.05 -0.08 -0.04 7.74 7.64 2k1gA19 GLN 128 H -0.23 -0.20 -0.01 -0.55 8.47 7.48 2k1gA19 GLN 128 HA -0.24 0.38 0.90 -0.75 4.36 4.64 2k1gA19 GLN 128 HB2 -0.15 -0.05 -0.04 -0.04 2.15 1.87 2k1gA19 GLN 128 HB3 -0.17 0.08 -0.03 -0.04 2.02 1.86 2k1gA19 GLN 128 HG2 -0.14 0.06 -0.11 -0.04 2.40 2.17 2k1gA19 GLN 128 HG3 -0.11 -0.14 -0.05 -0.04 2.39 2.06 2k1gA19 GLN 128 HE21 -0.06 0.05 -0.05 -0.04 6.97 6.86 2k1gA19 GLN 128 HE22 -0.07 -0.01 -0.08 -0.04 7.69 7.48 2k1gA19 PHE 129 H -0.56 0.68 0.35 -0.55 8.34 8.27 2k1gA19 PHE 129 HA 0.01 0.03 0.83 -0.75 4.62 4.73 2k1gA19 PHE 129 HB2 0.17 -0.01 -0.48 -0.04 3.15 2.79 2k1gA19 PHE 129 HB3 0.38 0.02 -0.38 -0.04 3.06 3.05 2k1gA19 PHE 129 HD2 0.07 0.03 -0.45 -0.04 7.28 6.89 2k1gA19 PHE 129 HE2 -0.71 -0.06 -0.25 -0.04 7.38 6.33 2k1gA19 PHE 129 HZ -1.06 0.01 -0.33 -0.04 7.32 5.90 2k1gA19 VAL 130 H 0.18 0.57 0.30 -0.55 8.24 8.74 2k1gA19 VAL 130 HA -0.04 0.22 1.10 -0.75 4.13 4.65 2k1gA19 VAL 130 HB -0.23 -0.04 0.03 -0.04 2.12 1.84 2k1gA19 VAL 130 HG13 0.18 0.02 0.07 -0.04 0.97 1.20 2k1gA19 VAL 130 HG23 -0.24 0.04 -0.08 -0.04 0.95 0.62 2k1gA19 HIS 131 H -0.09 0.84 0.41 -0.55 8.41 9.02 2k1gA19 HIS 131 HA 0.12 0.11 0.64 -0.75 4.63 4.76 2k1gA19 HIS 131 HB2 0.22 -0.03 0.14 -0.04 3.26 3.55 2k1gA19 HIS 131 HB3 0.26 -0.02 -0.21 -0.04 3.20 3.19 2k1gA19 HIS 131 HD2 -0.15 0.06 -0.18 -0.04 6.97 6.66 2k1gA19 HIS 131 HE1 0.20 -0.04 -0.22 -0.04 7.75 7.64 2k1gA19 ALA 132 H 0.24 0.18 0.09 -0.55 8.40 8.36 2k1gA19 ALA 132 HA -0.17 0.40 0.86 -0.75 4.34 4.67 2k1gA19 ALA 132 HB3 0.08 0.00 -0.21 -0.04 1.41 1.24 2k1gA19 SER 133 H -0.09 0.65 0.15 -0.55 8.46 8.62 2k1gA19 SER 133 HA 0.00 0.10 0.73 -0.75 4.49 4.57 2k1gA19 SER 133 HB2 -0.01 0.06 0.03 -0.04 3.95 3.99 2k1gA19 SER 133 HB3 0.01 -0.06 0.00 -0.04 3.93 3.84 2k1gA19 THR 134 H -0.26 0.14 0.15 -0.55 8.28 7.76 2k1gA19 THR 134 HA -0.47 0.08 0.22 -0.75 4.39 3.47 2k1gA19 THR 134 HB -0.05 0.10 0.01 -0.04 4.32 4.34 2k1gA19 THR 134 HG23 -0.28 -0.00 0.07 -0.04 1.22 0.97 2k1gA19 SER 135 H -0.05 0.03 -0.13 -0.55 8.46 7.76 2k1gA19 SER 135 HA 0.03 0.26 0.80 -0.75 4.49 4.82 2k1gA19 SER 135 HB2 -0.00 0.07 0.18 -0.04 3.95 4.15 2k1gA19 SER 135 HB3 -0.01 0.00 0.02 -0.04 3.93 3.90 2k1gA19 SER 136 H 0.01 0.21 -0.35 -0.55 8.46 7.79 2k1gA19 SER 136 HA 0.01 0.23 0.84 -0.75 4.49 4.82 2k1gA19 SER 136 HB2 -0.01 -0.10 -0.05 -0.04 3.95 3.74 2k1gA19 SER 136 HB3 -0.01 0.05 -0.04 -0.04 3.93 3.89 2k1gA19 GLY 137 H 0.06 0.32 0.15 -0.55 8.43 8.41 2k1gA19 GLY 137 HA2 0.13 -0.08 0.26 -0.51 4.01 3.81 2k1gA19 GLY 137 HA3 0.06 0.33 0.71 -0.51 4.01 4.60 2k1gA19 VAL 138 H 0.03 0.68 0.28 -0.55 8.24 8.68 2k1gA19 VAL 138 HA -0.27 0.11 0.72 -0.75 4.13 3.93 2k1gA19 VAL 138 HB 0.07 0.07 0.30 -0.04 2.12 2.51 2k1gA19 VAL 138 HG13 -0.19 -0.03 -0.10 -0.04 0.97 0.61 2k1gA19 VAL 138 HG23 -0.05 0.01 0.05 -0.04 0.95 0.92 2k1gA19 ILE 139 H -0.30 0.53 0.43 -0.55 8.25 8.36 2k1gA19 ILE 139 HA 0.05 0.18 0.76 -0.75 4.18 4.41 2k1gA19 ILE 139 HB -0.06 -0.06 0.14 -0.04 1.89 1.87 2k1gA19 ILE 139 HG12 -0.28 -0.02 -0.43 -0.04 1.49 0.72 2k1gA19 ILE 139 HG13 -0.10 -0.02 -0.14 -0.04 1.21 0.92 2k1gA19 ILE 139 HG23 -0.04 0.04 -0.40 -0.04 0.93 0.49 2k1gA19 ILE 139 HD13 -0.43 0.05 -0.13 -0.04 0.88 0.33 2k1gA19 ILE 140 H -0.09 0.21 0.18 -0.55 8.25 8.00 2k1gA19 ILE 140 HA -0.18 0.22 1.12 -0.75 4.18 4.59 2k1gA19 ILE 140 HB -0.13 -0.00 0.06 -0.04 1.89 1.78 2k1gA19 ILE 140 HG12 -0.36 -0.01 -0.13 -0.04 1.49 0.95 2k1gA19 ILE 140 HG13 -0.30 -0.03 -0.26 -0.04 1.21 0.58 2k1gA19 ILE 140 HG23 -0.22 0.00 -0.15 -0.04 0.93 0.53 2k1gA19 ILE 140 HD13 -0.26 0.00 -0.08 -0.04 0.88 0.50 2k1gA19 SER 141 H -0.58 0.73 0.36 -0.55 8.46 8.43 2k1gA19 SER 141 HA -0.34 0.19 0.79 -0.75 4.49 4.38 2k1gA19 SER 141 HB2 -0.27 0.04 -0.19 -0.04 3.95 3.49 2k1gA19 SER 141 HB3 -1.35 0.02 -0.10 -0.04 3.93 2.46 2k1gA19 SER 142 H -0.41 0.20 0.16 -0.55 8.46 7.86 2k1gA19 SER 142 HA -0.21 0.50 0.97 -0.75 4.49 5.00 2k1gA19 SER 142 HB2 -0.05 -0.01 0.02 -0.04 3.95 3.86 2k1gA19 SER 142 HB3 -0.01 -0.06 -0.06 -0.04 3.93 3.76 2k1gA19 MET 143 H 0.38 0.59 0.22 -0.55 8.47 9.11 2k1gA19 MET 143 HA 0.37 0.04 0.33 -0.75 4.52 4.51 2k1gA19 MET 143 HB2 0.20 0.03 0.07 -0.04 2.15 2.42 2k1gA19 MET 143 HB3 0.16 0.07 0.04 -0.04 2.03 2.25 2k1gA19 MET 143 HG2 0.49 -0.05 -0.12 -0.04 2.63 2.90 2k1gA19 MET 143 HG3 0.49 0.06 -0.03 -0.04 2.56 3.04 2k1gA19 MET 143 HE3 -0.40 0.01 -0.04 -0.04 2.10 1.63 2k1gA19 ASN 144 H 0.11 -0.00 -0.43 -0.55 8.53 7.66 2k1gA19 ASN 144 HA 0.09 0.19 0.59 -0.75 4.76 4.86 2k1gA19 ASN 144 HB2 0.05 -0.05 -0.05 -0.04 2.88 2.79 2k1gA19 ASN 144 HB3 0.05 0.04 0.06 -0.04 2.79 2.90 2k1gA19 ASN 144 HD21 0.03 -0.05 -0.06 -0.04 7.03 6.91 2k1gA19 ASN 144 HD22 0.03 0.05 -0.06 -0.04 7.74 7.71 2k1gA19 GLU 145 H 0.16 0.29 -0.37 -0.55 8.60 8.14 2k1gA19 GLU 145 HA 0.12 0.16 0.57 -0.75 4.29 4.39 2k1gA19 GLU 145 HB2 0.49 -0.04 0.14 -0.04 2.09 2.64 2k1gA19 GLU 145 HB3 0.26 -0.02 0.07 -0.04 1.99 2.27 2k1gA19 GLU 145 HG2 0.07 0.04 0.14 -0.04 2.34 2.55 2k1gA19 GLU 145 HG3 0.13 -0.06 0.10 -0.04 2.34 2.47 2k1gA19 PRO 146 HA 0.06 0.13 0.22 -0.51 4.44 4.35 2k1gA19 PRO 146 HB2 0.05 0.05 -0.01 -0.04 2.28 2.33 2k1gA19 PRO 146 HB3 0.04 0.08 0.11 -0.04 2.02 2.21 2k1gA19 PRO 146 HG2 0.07 -0.05 0.11 -0.04 2.03 2.12 2k1gA19 PRO 146 HG3 0.05 0.10 0.10 -0.04 2.03 2.23 2k1gA19 PRO 146 HD2 0.10 0.04 0.24 -0.04 3.68 4.02 2k1gA19 PRO 146 HD3 0.07 0.24 0.24 -0.04 3.65 4.15 2k1gA19 TYR 147 H 0.12 0.09 -0.18 -0.55 8.29 7.77 2k1gA19 TYR 147 HA -0.15 0.13 0.36 -0.75 4.56 4.15 2k1gA19 TYR 147 HB2 -0.22 0.02 0.07 -0.04 3.06 2.89 2k1gA19 TYR 147 HB3 -0.55 -0.04 0.02 -0.04 2.98 2.36 2k1gA19 TYR 147 HD2 -0.90 -0.01 -0.11 -0.04 7.15 6.10 2k1gA19 TYR 147 HE2 -0.45 -0.02 -0.04 -0.04 6.85 6.30 2k1gA19 TRP 148 H 0.17 0.12 -0.24 -0.55 7.97 7.47 2k1gA19 TRP 148 HA -0.20 0.06 0.34 -0.75 4.62 4.06 2k1gA19 TRP 148 HB2 0.03 0.15 0.07 -0.04 3.23 3.43 2k1gA19 TRP 148 HB3 -0.27 -0.03 -0.08 -0.04 3.23 2.82 2k1gA19 TRP 148 HD1 0.03 -0.00 0.01 -0.04 7.22 7.22 2k1gA19 TRP 148 HE1 0.00 0.02 -0.06 -0.04 10.20 10.13 2k1gA19 TRP 148 HE3 -1.53 0.02 -0.13 -0.04 7.59 5.92 2k1gA19 TRP 148 HZ2 0.04 -0.01 -0.12 -0.04 7.44 7.31 2k1gA19 TRP 148 HZ3 -0.33 -0.00 -0.17 -0.04 7.13 6.58 2k1gA19 TRP 148 HH2 -0.38 -0.04 -0.14 -0.04 7.19 6.58 2k1gA19 LYS 149 H 0.20 0.60 -0.12 -0.55 8.42 8.55 2k1gA19 LYS 149 HA 0.18 0.05 0.43 -0.75 4.32 4.23 2k1gA19 LYS 149 HB2 0.12 0.12 -0.07 -0.04 1.87 2.00 2k1gA19 LYS 149 HB3 0.08 0.03 -0.01 -0.04 1.79 1.84 2k1gA19 LYS 149 HG2 0.07 -0.02 -0.13 -0.04 1.46 1.34 2k1gA19 LYS 149 HG3 0.07 -0.02 0.06 -0.04 1.46 1.53 2k1gA19 LYS 149 HD2 0.05 -0.01 -0.06 -0.04 1.69 1.62 2k1gA19 LYS 149 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.61 2k1gA19 LYS 149 HE2 0.06 -0.06 0.01 -0.04 2.99 2.97 2k1gA19 LYS 149 HE3 0.07 0.05 -0.22 -0.04 2.99 2.86 2k1gA19 LYS 150 H 0.00 0.29 -0.42 -0.55 8.42 7.73 2k1gA19 LYS 150 HA 0.03 0.14 0.63 -0.75 4.32 4.37 2k1gA19 LYS 150 HB2 -0.05 -0.03 0.15 -0.04 1.87 1.89 2k1gA19 LYS 150 HB3 -0.02 -0.04 0.05 -0.04 1.79 1.74 2k1gA19 LYS 150 HG2 -0.13 0.21 0.13 -0.04 1.46 1.63 2k1gA19 LYS 150 HG3 -0.25 0.02 -0.09 -0.04 1.46 1.09 2k1gA19 LYS 150 HD2 -0.13 -0.09 -0.02 -0.04 1.69 1.41 2k1gA19 LYS 150 HD3 -0.08 -0.04 0.01 -0.04 1.68 1.52 2k1gA19 LYS 150 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.91 2k1gA19 LYS 150 HE3 -0.02 0.21 -0.02 -0.04 2.99 3.12 2k1gA19 ARG 151 H 0.06 0.28 -0.42 -0.55 8.46 7.83 2k1gA19 ARG 151 HA -0.03 0.19 0.85 -0.75 4.34 4.59 2k1gA19 ARG 151 HB2 0.03 0.02 0.12 -0.04 1.90 2.03 2k1gA19 ARG 151 HB3 0.09 -0.22 0.06 -0.04 1.80 1.69 2k1gA19 ARG 151 HG2 -0.67 0.35 0.03 -0.04 1.67 1.34 2k1gA19 ARG 151 HG3 -0.77 -0.19 -0.07 -0.04 1.67 0.60 2k1gA19 ARG 151 HD2 -0.18 0.37 0.16 -0.04 3.22 3.53 2k1gA19 ARG 151 HD3 -0.27 0.08 -0.02 -0.04 3.22 2.96 2k1gA19 TYR 152 H 0.36 0.25 -0.10 -0.55 8.29 8.25 2k1gA19 TYR 152 HA 0.01 -0.06 0.35 -0.75 4.56 4.11 2k1gA19 TYR 152 HB2 0.24 0.01 0.09 -0.04 3.06 3.35 2k1gA19 TYR 152 HB3 0.06 0.10 0.09 -0.04 2.98 3.20 2k1gA19 TYR 152 HD2 -0.31 0.00 -0.13 -0.04 7.15 6.68 2k1gA19 TYR 152 HE2 -0.26 -0.07 -0.15 -0.04 6.85 6.33 2k1gA19 ASN 153 H -0.57 0.44 0.42 -0.55 8.53 8.27 2k1gA19 ASN 153 HA -0.24 0.19 0.95 -0.75 4.76 4.90 2k1gA19 ASN 153 HB2 -0.14 0.01 0.01 -0.04 2.88 2.72 2k1gA19 ASN 153 HB3 -0.27 0.01 0.15 -0.04 2.79 2.64 2k1gA19 ASN 153 HD21 -0.21 -0.00 -0.22 -0.04 7.03 6.56 2k1gA19 ASN 153 HD22 -0.12 -0.03 -0.10 -0.04 7.74 7.45 2k1gA19 GLU 154 H -0.69 0.33 0.38 -0.55 8.60 8.07 2k1gA19 GLU 154 HA -0.53 0.11 0.50 -0.75 4.29 3.61 2k1gA19 GLU 154 HB2 -0.19 -0.02 0.15 -0.04 2.09 1.99 2k1gA19 GLU 154 HB3 -0.23 0.16 -0.13 -0.04 1.99 1.74 2k1gA19 GLU 154 HG2 -0.25 -0.08 -0.09 -0.04 2.34 1.88 2k1gA19 GLU 154 HG3 -0.21 0.01 -0.29 -0.04 2.34 1.81 2k1gA19 ALA 155 H -0.15 0.30 0.29 -0.55 8.40 8.29 2k1gA19 ALA 155 HA -0.20 0.32 1.01 -0.75 4.34 4.71 2k1gA19 ALA 155 HB3 -0.10 -0.01 -0.10 -0.04 1.41 1.17 2k1gA19 ARG 156 H -0.14 0.60 0.22 -0.55 8.46 8.58 2k1gA19 ARG 156 HA -0.08 0.32 0.77 -0.75 4.34 4.59 2k1gA19 ARG 156 HB2 -0.12 -0.02 -0.01 -0.04 1.90 1.71 2k1gA19 ARG 156 HB3 -0.09 0.09 -0.31 -0.04 1.80 1.45 2k1gA19 ARG 156 HG2 -0.09 -0.03 -0.38 -0.04 1.67 1.13 2k1gA19 ARG 156 HG3 -0.12 -0.15 -0.53 -0.04 1.67 0.83 2k1gA19 ARG 156 HD2 -0.10 0.01 -0.14 -0.04 3.22 2.96 2k1gA19 ARG 156 HD3 -0.08 0.13 -0.34 -0.04 3.22 2.89 2k1gA19 ARG 157 H -0.06 0.40 0.15 -0.55 8.46 8.39 2k1gA19 ARG 157 HA -0.07 0.04 0.90 -0.75 4.34 4.45 2k1gA19 ARG 157 HB2 -0.03 0.02 -0.03 -0.04 1.90 1.82 2k1gA19 ARG 157 HB3 -0.02 -0.07 -0.00 -0.04 1.80 1.67 2k1gA19 ARG 157 HG2 -0.05 -0.03 0.14 -0.04 1.67 1.70 2k1gA19 ARG 157 HG3 -0.03 0.07 0.00 -0.04 1.67 1.67 2k1gA19 ARG 157 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 2k1gA19 ARG 157 HD3 -0.04 0.14 0.12 -0.04 3.22 3.40 2k1gA19 VAL 158 H -0.15 0.24 0.21 -0.55 8.24 7.99 2k1gA19 VAL 158 HA -0.11 0.11 0.55 -0.75 4.13 3.93 2k1gA19 VAL 158 HB -0.19 -0.02 0.08 -0.04 2.12 1.95 2k1gA19 VAL 158 HG13 -0.18 0.03 -0.22 -0.04 0.97 0.56 2k1gA19 VAL 158 HG23 -0.47 0.00 -0.00 -0.04 0.95 0.44 2k1gA19 LEU 159 H -0.09 0.02 -0.28 -0.55 8.37 7.48 2k1gA19 LEU 159 HA -0.11 0.10 0.74 -0.75 4.35 4.32 2k1gA19 LEU 159 HB2 -0.08 -0.03 0.15 -0.04 1.64 1.64 2k1gA19 LEU 159 HB3 -0.15 0.10 0.06 -0.04 1.64 1.61 2k1gA19 LEU 159 HG -0.03 -0.05 0.04 -0.04 1.64 1.56 2k1gA19 LEU 159 HD13 -0.15 0.00 0.08 -0.04 0.93 0.83 2k1gA19 LEU 159 HD23 -0.32 0.02 -0.04 -0.04 0.89 0.51 2k1gA19 SER 160 H -0.06 0.14 0.13 -0.55 8.46 8.13 2k1gA19 SER 160 HA -0.04 0.13 0.49 -0.75 4.49 4.32 2k1gA19 SER 160 HB2 -0.03 0.03 0.05 -0.04 3.95 3.96 2k1gA19 SER 160 HB3 -0.02 0.03 0.02 -0.04 3.93 3.91 2k1gA19 ARG 161 H -0.02 0.14 0.12 -0.55 8.46 8.15 2k1gA19 ARG 161 HA -0.01 0.17 0.83 -0.75 4.34 4.57 2k1gA19 ARG 161 HB2 -0.01 0.03 -0.00 -0.04 1.90 1.88 2k1gA19 ARG 161 HB3 -0.01 -0.03 0.13 -0.04 1.80 1.85 2k1gA19 ARG 161 HG2 -0.00 -0.02 -0.08 -0.04 1.67 1.53 2k1gA19 ARG 161 HG3 -0.00 -0.04 -0.40 -0.04 1.67 1.18 2k1gA19 ARG 161 HD2 -0.00 -0.02 -0.15 -0.04 3.22 3.01 2k1gA19 ARG 161 HD3 -0.00 0.03 0.02 -0.04 3.22 3.23 2k1gA19 SER 162 H -0.00 0.22 0.15 -0.55 8.46 8.29 2k1gA19 SER 162 HA 0.00 0.16 0.91 -0.75 4.49 4.81 2k1gA19 SER 162 HB2 0.01 0.04 0.05 -0.04 3.95 4.01 2k1gA19 SER 162 HB3 0.01 0.01 -0.00 -0.04 3.93 3.91 2k1gA19 LEU 163 H 0.01 0.23 0.15 -0.55 8.37 8.20 2k1gA19 LEU 163 HA 0.01 0.18 0.73 -0.75 4.35 4.52 2k1gA19 LEU 163 HB2 0.00 -0.09 0.11 -0.04 1.64 1.62 2k1gA19 LEU 163 HB3 0.00 0.05 -0.22 -0.04 1.64 1.43 2k1gA19 LEU 163 HG 0.00 0.07 -0.22 -0.04 1.64 1.46 2k1gA19 LEU 163 HD13 0.00 0.00 -0.06 -0.04 0.93 0.83 2k1gA19 LEU 163 HD23 0.00 -0.02 -0.11 -0.04 0.89 0.72 2k1gA19 GLU 164 H 0.01 0.13 0.05 -0.55 8.60 8.24 2k1gA19 GLU 164 HA 0.01 0.11 0.16 -0.75 4.29 3.82 2k1gA19 GLU 164 HB2 0.00 0.04 0.07 -0.04 2.09 2.17 2k1gA19 GLU 164 HB3 0.01 0.02 0.08 -0.04 1.99 2.05 2k1gA19 GLU 164 HG2 0.00 -0.03 0.08 -0.04 2.34 2.36 2k1gA19 GLU 164 HG3 0.00 0.02 0.02 -0.04 2.34 2.34