============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 2 0.900 13.255 -18.357 -1.673 -99.200 -91.000 PHE 7 1.000 12.493 -8.567 -3.401 -99.200 -91.000 PHE 11 1.000 12.544 -6.848 5.066 -99.200 -91.000 HIS 13 0.900 24.373 -3.179 4.385 -99.200 -91.000 PHE 28 1.000 0.437 5.602 -3.004 -99.200 -91.000 HIS 32 0.900 -5.918 6.595 -0.112 -99.200 -91.000 PHE 47 1.000 -2.144 -2.673 1.033 -99.200 -91.000 TYR 52 0.840 -8.728 2.834 6.586 -99.200 -91.000 TYR 63 0.840 -16.603 11.593 -10.427 -99.200 -91.000 PHE 64 1.000 -19.860 6.920 -8.466 -99.200 -91.000 HIS 68 0.900 -21.936 -0.392 -3.813 -99.200 -91.000 PHE 70 1.000 -12.502 -2.999 -1.773 -99.200 -91.000 PHE 71 1.000 -17.955 -9.710 1.768 -99.200 -91.000 PHE 77 1.000 -5.484 -14.664 6.375 -99.200 -91.000 PHE 86 1.000 -12.825 -5.853 -5.791 -99.200 -91.000 PHE 88 1.000 -2.765 -9.564 -6.993 -99.200 -91.000 TYR 119 0.840 10.284 0.622 -5.404 -99.200 -91.000 PHE 122 1.000 6.463 6.794 -2.760 -99.200 -91.000 TYR 125 0.840 -1.642 5.505 -7.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k2rA2 ARG 1 HA -0.02 -0.03 0.12 -0.75 4.34 3.66 2k2rA2 ARG 1 HB2 -0.15 -0.02 0.09 -0.04 1.90 1.78 2k2rA2 ARG 1 HB3 -0.15 -0.00 0.12 -0.04 1.80 1.73 2k2rA2 ARG 1 HG2 -0.03 0.01 0.03 -0.04 1.67 1.63 2k2rA2 ARG 1 HG3 -0.01 -0.00 0.03 -0.04 1.67 1.65 2k2rA2 ARG 1 HD2 0.01 0.00 0.01 -0.04 3.22 3.21 2k2rA2 ARG 1 HD3 0.04 -0.01 0.02 -0.04 3.22 3.24 2k2rA2 HIS 2 H 0.14 0.22 0.05 -0.55 8.41 8.28 2k2rA2 HIS 2 HA 0.02 0.09 0.80 -0.75 4.63 4.79 2k2rA2 HIS 2 HB2 0.02 -0.02 0.05 -0.04 3.26 3.27 2k2rA2 HIS 2 HB3 0.04 -0.03 -0.01 -0.04 3.20 3.15 2k2rA2 HIS 2 HD2 -0.02 -0.08 -0.02 -0.04 6.97 6.80 2k2rA2 HIS 2 HE1 -0.01 -0.01 -0.09 -0.04 7.75 7.60 2k2rA2 GLU 3 H 0.10 0.13 0.09 -0.55 8.60 8.37 2k2rA2 GLU 3 HA 0.07 0.17 0.72 -0.75 4.29 4.49 2k2rA2 GLU 3 HB2 0.06 0.05 -0.01 -0.04 2.09 2.15 2k2rA2 GLU 3 HB3 0.05 0.05 0.01 -0.04 1.99 2.05 2k2rA2 GLU 3 HG2 0.19 -0.09 -0.04 -0.04 2.34 2.35 2k2rA2 GLU 3 HG3 0.10 0.04 -0.06 -0.04 2.34 2.38 2k2rA2 ARG 4 H 0.04 0.18 0.13 -0.55 8.46 8.25 2k2rA2 ARG 4 HA 0.03 0.04 0.70 -0.75 4.34 4.36 2k2rA2 ARG 4 HB2 0.01 0.05 0.05 -0.04 1.90 1.98 2k2rA2 ARG 4 HB3 0.00 0.02 0.19 -0.04 1.80 1.96 2k2rA2 ARG 4 HG2 -0.03 -0.09 -0.01 -0.04 1.67 1.50 2k2rA2 ARG 4 HG3 -0.02 0.03 -0.01 -0.04 1.67 1.63 2k2rA2 ARG 4 HD2 -0.03 -0.02 -0.05 -0.04 3.22 3.08 2k2rA2 ARG 4 HD3 -0.07 0.04 -0.47 -0.04 3.22 2.67 2k2rA2 ASP 5 H -0.16 0.03 0.06 -0.55 8.40 7.78 2k2rA2 ASP 5 HA -0.19 0.28 0.71 -0.75 4.63 4.67 2k2rA2 ASP 5 HB2 -0.15 0.11 -0.26 -0.04 2.71 2.37 2k2rA2 ASP 5 HB3 -1.40 -0.18 0.14 -0.04 2.70 1.23 2k2rA2 ALA 6 H -0.88 0.20 0.13 -0.55 8.40 7.31 2k2rA2 ALA 6 HA -0.25 0.18 0.55 -0.75 4.34 4.06 2k2rA2 ALA 6 HB3 -0.33 0.03 0.09 -0.04 1.41 1.16 2k2rA2 PHE 7 H -1.49 0.16 0.06 -0.55 8.34 6.51 2k2rA2 PHE 7 HA 0.22 0.05 0.32 -0.75 4.62 4.46 2k2rA2 PHE 7 HB2 0.01 0.08 -0.08 -0.04 3.15 3.11 2k2rA2 PHE 7 HB3 0.04 0.05 0.07 -0.04 3.06 3.18 2k2rA2 PHE 7 HD2 0.01 0.07 0.01 -0.04 7.28 7.33 2k2rA2 PHE 7 HE2 -0.01 0.12 0.01 -0.04 7.38 7.47 2k2rA2 PHE 7 HZ -0.00 0.12 0.01 -0.04 7.32 7.40 2k2rA2 ASP 8 H -0.22 -0.05 -0.76 -0.55 8.40 6.83 2k2rA2 ASP 8 HA 0.13 0.11 0.35 -0.75 4.63 4.46 2k2rA2 ASP 8 HB2 -0.05 -0.33 0.10 -0.04 2.71 2.39 2k2rA2 ASP 8 HB3 -0.02 0.09 0.06 -0.04 2.70 2.80 2k2rA2 THR 9 H -0.05 0.32 0.01 -0.55 8.28 8.02 2k2rA2 THR 9 HA 0.04 0.06 0.29 -0.75 4.39 4.03 2k2rA2 THR 9 HB -0.03 0.03 0.04 -0.04 4.32 4.32 2k2rA2 THR 9 HG23 0.05 0.01 -0.02 -0.04 1.22 1.22 2k2rA2 LEU 10 H 0.01 0.64 -0.47 -0.55 8.37 8.00 2k2rA2 LEU 10 HA -0.07 0.07 0.39 -0.75 4.35 3.99 2k2rA2 LEU 10 HB2 0.08 0.04 -0.08 -0.04 1.64 1.65 2k2rA2 LEU 10 HB3 -0.12 -0.03 -0.11 -0.04 1.64 1.34 2k2rA2 LEU 10 HG -0.05 -0.07 -0.17 -0.04 1.64 1.31 2k2rA2 LEU 10 HD13 -0.10 0.00 -0.07 -0.04 0.93 0.72 2k2rA2 LEU 10 HD23 -0.08 0.04 -0.11 -0.04 0.89 0.71 2k2rA2 PHE 11 H 0.30 0.64 0.00 -0.55 8.34 8.72 2k2rA2 PHE 11 HA 0.01 0.03 0.51 -0.75 4.62 4.42 2k2rA2 PHE 11 HB2 0.06 0.29 0.20 -0.04 3.15 3.65 2k2rA2 PHE 11 HB3 0.03 -0.02 0.07 -0.04 3.06 3.10 2k2rA2 PHE 11 HD2 0.05 0.08 0.09 -0.04 7.28 7.46 2k2rA2 PHE 11 HE2 0.03 0.01 0.01 -0.04 7.38 7.39 2k2rA2 PHE 11 HZ 0.01 -0.09 -0.07 -0.04 7.32 7.13 2k2rA2 ASP 12 H 0.13 0.43 -0.30 -0.55 8.40 8.11 2k2rA2 ASP 12 HA 0.09 0.11 0.73 -0.75 4.63 4.80 2k2rA2 ASP 12 HB2 0.07 -0.04 -0.13 -0.04 2.71 2.56 2k2rA2 ASP 12 HB3 0.05 -0.06 0.06 -0.04 2.70 2.71 2k2rA2 HIS 13 H 0.07 0.20 -0.40 -0.55 8.41 7.73 2k2rA2 HIS 13 HA -0.02 0.09 0.60 -0.75 4.63 4.55 2k2rA2 HIS 13 HB2 -0.01 -0.01 -0.20 -0.04 3.26 3.00 2k2rA2 HIS 13 HB3 -0.03 0.10 0.11 -0.04 3.20 3.34 2k2rA2 HIS 13 HD2 -0.01 0.04 0.12 -0.04 6.97 7.06 2k2rA2 HIS 13 HE1 -0.02 -0.02 0.05 -0.04 7.75 7.71 2k2rA2 ALA 14 H -0.06 0.17 -0.09 -0.55 8.40 7.87 2k2rA2 ALA 14 HA -0.19 0.01 0.55 -0.75 4.34 3.95 2k2rA2 ALA 14 HB3 -0.15 0.01 0.10 -0.04 1.41 1.32 2k2rA2 PRO 15 HA -0.23 0.12 0.49 -0.51 4.44 4.31 2k2rA2 PRO 15 HB2 -0.06 0.03 -0.00 -0.04 2.28 2.21 2k2rA2 PRO 15 HB3 -0.05 0.07 0.13 -0.04 2.02 2.13 2k2rA2 PRO 15 HG2 -0.04 0.05 0.03 -0.04 2.03 2.03 2k2rA2 PRO 15 HG3 -0.02 0.13 0.03 -0.04 2.03 2.12 2k2rA2 PRO 15 HD2 -0.10 0.09 0.10 -0.04 3.68 3.73 2k2rA2 PRO 15 HD3 -0.08 0.12 0.01 -0.04 3.65 3.67 2k2rA2 ASP 16 H -0.12 0.11 -0.30 -0.55 8.40 7.54 2k2rA2 ASP 16 HA -0.07 0.18 0.64 -0.75 4.63 4.63 2k2rA2 ASP 16 HB2 -0.07 0.06 0.06 -0.04 2.71 2.72 2k2rA2 ASP 16 HB3 -0.08 -0.02 0.10 -0.04 2.70 2.65 2k2rA2 LYS 17 H -0.11 0.14 -0.02 -0.55 8.42 7.87 2k2rA2 LYS 17 HA -0.07 0.07 0.43 -0.75 4.32 3.99 2k2rA2 LYS 17 HB2 -0.11 0.10 0.11 -0.04 1.87 1.92 2k2rA2 LYS 17 HB3 -0.08 0.02 0.02 -0.04 1.79 1.72 2k2rA2 LYS 17 HG2 -0.07 0.01 0.04 -0.04 1.46 1.40 2k2rA2 LYS 17 HG3 -0.10 -0.03 0.10 -0.04 1.46 1.39 2k2rA2 LYS 17 HD2 -0.08 0.04 0.03 -0.04 1.69 1.63 2k2rA2 LYS 17 HD3 -0.06 0.01 0.01 -0.04 1.68 1.60 2k2rA2 LYS 17 HE2 -0.06 -0.02 0.02 -0.04 2.99 2.89 2k2rA2 LYS 17 HE3 -0.10 0.05 0.05 -0.04 2.99 2.95 2k2rA2 LEU 18 H -0.17 0.37 -0.35 -0.55 8.37 7.67 2k2rA2 LEU 18 HA -0.15 0.01 0.29 -0.75 4.35 3.75 2k2rA2 LEU 18 HB2 -0.33 0.09 0.03 -0.04 1.64 1.40 2k2rA2 LEU 18 HB3 -0.32 -0.05 -0.07 -0.04 1.64 1.16 2k2rA2 LEU 18 HG -0.35 0.02 -0.03 -0.04 1.64 1.24 2k2rA2 LEU 18 HD13 -1.39 0.01 -0.31 -0.04 0.93 -0.80 2k2rA2 LEU 18 HD23 -0.29 -0.04 -0.07 -0.04 0.89 0.45 2k2rA2 ASN 19 H -0.10 0.28 -0.64 -0.55 8.53 7.52 2k2rA2 ASN 19 HA -0.03 0.02 0.48 -0.75 4.76 4.48 2k2rA2 ASN 19 HB2 -0.05 0.07 0.17 -0.04 2.88 3.03 2k2rA2 ASN 19 HB3 -0.04 0.09 0.19 -0.04 2.79 2.98 2k2rA2 ASN 19 HD21 -0.02 0.02 0.01 -0.04 7.03 7.00 2k2rA2 ASN 19 HD22 -0.01 -0.00 -0.00 -0.04 7.74 7.68 2k2rA2 VAL 20 H -0.05 0.39 0.03 -0.55 8.24 8.06 2k2rA2 VAL 20 HA -0.02 0.03 0.42 -0.75 4.13 3.81 2k2rA2 VAL 20 HB -0.04 0.04 0.09 -0.04 2.12 2.17 2k2rA2 VAL 20 HG13 -0.02 -0.00 0.01 -0.04 0.97 0.91 2k2rA2 VAL 20 HG23 -0.03 0.05 0.06 -0.04 0.95 0.98 2k2rA2 VAL 21 H -0.06 0.88 -0.24 -0.55 8.24 8.27 2k2rA2 VAL 21 HA -0.07 0.03 0.38 -0.75 4.13 3.72 2k2rA2 VAL 21 HB -0.06 0.07 0.08 -0.04 2.12 2.17 2k2rA2 VAL 21 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.76 2k2rA2 VAL 21 HG23 -0.06 -0.01 -0.09 -0.04 0.95 0.75 2k2rA2 LYS 22 H -0.02 0.50 -0.29 -0.55 8.42 8.05 2k2rA2 LYS 22 HA 0.02 0.00 0.44 -0.75 4.32 4.03 2k2rA2 LYS 22 HB2 0.02 -0.03 0.13 -0.04 1.87 1.95 2k2rA2 LYS 22 HB3 0.00 0.27 0.25 -0.04 1.79 2.27 2k2rA2 LYS 22 HG2 0.03 -0.02 -0.36 -0.04 1.46 1.07 2k2rA2 LYS 22 HG3 0.04 -0.14 0.01 -0.04 1.46 1.33 2k2rA2 LYS 22 HD2 0.03 -0.13 0.03 -0.04 1.69 1.57 2k2rA2 LYS 22 HD3 0.02 0.03 0.05 -0.04 1.68 1.74 2k2rA2 LYS 22 HE2 0.01 0.14 0.03 -0.04 2.99 3.13 2k2rA2 LYS 22 HE3 0.01 0.02 -0.00 -0.04 2.99 2.97 2k2rA2 LYS 23 H -0.01 0.45 -0.22 -0.55 8.42 8.09 2k2rA2 LYS 23 HA 0.02 -0.02 0.39 -0.75 4.32 3.96 2k2rA2 LYS 23 HB2 -0.00 0.22 0.16 -0.04 1.87 2.20 2k2rA2 LYS 23 HB3 0.01 -0.02 0.08 -0.04 1.79 1.82 2k2rA2 LYS 23 HG2 0.00 -0.04 0.05 -0.04 1.46 1.43 2k2rA2 LYS 23 HG3 -0.00 0.24 0.12 -0.04 1.46 1.77 2k2rA2 LYS 23 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.57 2k2rA2 LYS 23 HD3 -0.00 -0.00 0.02 -0.04 1.68 1.66 2k2rA2 LYS 23 HE2 0.00 0.00 0.03 -0.04 2.99 2.98 2k2rA2 LYS 23 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 2k2rA2 THR 24 H -0.02 0.40 -0.49 -0.55 8.28 7.61 2k2rA2 THR 24 HA 0.05 0.08 0.55 -0.75 4.39 4.31 2k2rA2 THR 24 HB -0.22 0.10 0.10 -0.04 4.32 4.26 2k2rA2 THR 24 HG23 -0.18 -0.01 0.03 -0.04 1.22 1.02 2k2rA2 LEU 25 H 0.01 0.43 -0.24 -0.55 8.37 8.02 2k2rA2 LEU 25 HA 0.30 0.07 0.52 -0.75 4.35 4.48 2k2rA2 LEU 25 HB2 0.08 0.16 0.21 -0.04 1.64 2.05 2k2rA2 LEU 25 HB3 0.18 -0.07 0.06 -0.04 1.64 1.77 2k2rA2 LEU 25 HG -0.07 0.20 0.06 -0.04 1.64 1.79 2k2rA2 LEU 25 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 2k2rA2 LEU 25 HD23 -0.04 -0.01 -0.13 -0.04 0.89 0.66 2k2rA2 ILE 26 H 0.08 0.36 -0.35 -0.55 8.25 7.79 2k2rA2 ILE 26 HA 0.06 -0.06 0.31 -0.75 4.18 3.74 2k2rA2 ILE 26 HB 0.04 0.28 0.12 -0.04 1.89 2.28 2k2rA2 ILE 26 HG12 0.04 -0.23 -0.16 -0.04 1.49 1.10 2k2rA2 ILE 26 HG13 0.04 0.26 -0.08 -0.04 1.21 1.39 2k2rA2 ILE 26 HG23 -0.00 -0.05 -0.24 -0.04 0.93 0.60 2k2rA2 ILE 26 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.74 2k2rA2 THR 27 H 0.13 0.29 -0.55 -0.55 8.28 7.59 2k2rA2 THR 27 HA 0.05 0.05 0.44 -0.75 4.39 4.18 2k2rA2 THR 27 HB 0.22 0.21 0.22 -0.04 4.32 4.92 2k2rA2 THR 27 HG23 0.13 -0.00 -0.11 -0.04 1.22 1.20 2k2rA2 PHE 28 H 0.46 0.43 -0.05 -0.55 8.34 8.63 2k2rA2 PHE 28 HA 0.01 0.10 0.34 -0.75 4.62 4.31 2k2rA2 PHE 28 HB2 -0.17 0.04 0.09 -0.04 3.15 3.08 2k2rA2 PHE 28 HB3 0.37 0.03 0.18 -0.04 3.06 3.60 2k2rA2 PHE 28 HD2 0.03 0.05 -0.02 -0.04 7.28 7.30 2k2rA2 PHE 28 HE2 -0.15 0.05 -0.07 -0.04 7.38 7.17 2k2rA2 PHE 28 HZ -0.67 0.01 -0.09 -0.04 7.32 6.52 2k2rA2 VAL 29 H 0.04 0.43 -0.44 -0.55 8.24 7.72 2k2rA2 VAL 29 HA -0.48 0.06 0.44 -0.75 4.13 3.40 2k2rA2 VAL 29 HB -0.04 0.09 0.07 -0.04 2.12 2.19 2k2rA2 VAL 29 HG13 -0.14 -0.03 -0.11 -0.04 0.97 0.65 2k2rA2 VAL 29 HG23 0.10 0.05 -0.02 -0.04 0.95 1.04 2k2rA2 ASN 30 H -0.09 0.43 -0.32 -0.55 8.53 8.01 2k2rA2 ASN 30 HA -0.18 -0.12 0.38 -0.75 4.76 4.08 2k2rA2 ASN 30 HB2 -0.04 0.21 0.28 -0.04 2.88 3.29 2k2rA2 ASN 30 HB3 -0.04 0.07 0.05 -0.04 2.79 2.83 2k2rA2 ASN 30 HD21 -0.04 0.08 0.12 -0.04 7.03 7.14 2k2rA2 ASN 30 HD22 -0.04 0.03 0.07 -0.04 7.74 7.75 2k2rA2 LYS 31 H -0.17 0.32 -0.89 -0.55 8.42 7.12 2k2rA2 LYS 31 HA -0.05 0.06 0.53 -0.75 4.32 4.11 2k2rA2 LYS 31 HB2 -0.01 -0.01 0.08 -0.04 1.87 1.89 2k2rA2 LYS 31 HB3 -0.07 0.11 0.17 -0.04 1.79 1.97 2k2rA2 LYS 31 HG2 0.05 0.07 -0.05 -0.04 1.46 1.50 2k2rA2 LYS 31 HG3 0.01 -0.02 -0.08 -0.04 1.46 1.32 2k2rA2 LYS 31 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.59 2k2rA2 LYS 31 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.60 2k2rA2 LYS 31 HE2 0.02 0.05 -0.05 -0.04 2.99 2.97 2k2rA2 LYS 31 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.92 2k2rA2 HIS 32 H -0.19 0.37 0.07 -0.55 8.41 8.11 2k2rA2 HIS 32 HA -0.06 0.16 0.28 -0.75 4.63 4.25 2k2rA2 HIS 32 HB2 -0.11 0.07 0.08 -0.04 3.26 3.26 2k2rA2 HIS 32 HB3 -0.33 0.05 0.15 -0.04 3.20 3.03 2k2rA2 HIS 32 HD2 -0.38 -0.05 0.05 -0.04 6.97 6.55 2k2rA2 HIS 32 HE1 -0.01 -0.08 -0.13 -0.04 7.75 7.48 2k2rA2 LEU 33 H -0.47 0.29 -0.76 -0.55 8.37 6.88 2k2rA2 LEU 33 HA -0.15 0.05 0.48 -0.75 4.35 3.98 2k2rA2 LEU 33 HB2 -0.34 0.08 0.05 -0.04 1.64 1.39 2k2rA2 LEU 33 HB3 -0.17 -0.13 -0.24 -0.04 1.64 1.06 2k2rA2 LEU 33 HG -1.21 0.09 -0.11 -0.04 1.64 0.37 2k2rA2 LEU 33 HD13 -0.21 -0.05 -0.22 -0.04 0.93 0.41 2k2rA2 LEU 33 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 2k2rA2 ASN 34 H -0.14 0.77 -0.10 -0.55 8.53 8.52 2k2rA2 ASN 34 HA -0.05 -0.13 0.39 -0.75 4.76 4.22 2k2rA2 ASN 34 HB2 -0.05 0.00 0.22 -0.04 2.88 3.02 2k2rA2 ASN 34 HB3 -0.04 0.06 0.25 -0.04 2.79 3.01 2k2rA2 ASN 34 HD21 -0.02 -0.02 0.15 -0.04 7.03 7.09 2k2rA2 ASN 34 HD22 -0.01 -0.04 0.06 -0.04 7.74 7.71 2k2rA2 LYS 35 H -0.03 0.27 -1.03 -0.55 8.42 7.07 2k2rA2 LYS 35 HA -0.01 0.04 0.50 -0.75 4.32 4.10 2k2rA2 LYS 35 HB2 0.01 0.14 0.10 -0.04 1.87 2.09 2k2rA2 LYS 35 HB3 0.00 -0.04 0.04 -0.04 1.79 1.75 2k2rA2 LYS 35 HG2 0.00 -0.08 0.03 -0.04 1.46 1.38 2k2rA2 LYS 35 HG3 0.00 0.02 -0.03 -0.04 1.46 1.42 2k2rA2 LYS 35 HD2 0.02 0.10 0.11 -0.04 1.69 1.88 2k2rA2 LYS 35 HD3 0.02 -0.11 0.03 -0.04 1.68 1.58 2k2rA2 LYS 35 HE2 0.04 -0.03 -0.16 -0.04 2.99 2.79 2k2rA2 LYS 35 HE3 0.05 -0.06 -0.01 -0.04 2.99 2.94 2k2rA2 LEU 36 H -0.01 0.32 0.02 -0.55 8.37 8.16 2k2rA2 LEU 36 HA -0.01 0.05 0.48 -0.75 4.35 4.12 2k2rA2 LEU 36 HB2 0.01 -0.03 0.10 -0.04 1.64 1.68 2k2rA2 LEU 36 HB3 0.01 -0.01 0.01 -0.04 1.64 1.60 2k2rA2 LEU 36 HG 0.00 0.03 0.06 -0.04 1.64 1.69 2k2rA2 LEU 36 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.93 2k2rA2 LEU 36 HD23 0.01 -0.04 -0.01 -0.04 0.89 0.81 2k2rA2 ASN 37 H -0.02 0.11 -1.59 -0.55 8.53 6.48 2k2rA2 ASN 37 HA -0.02 0.03 0.30 -0.75 4.76 4.32 2k2rA2 ASN 37 HB2 -0.01 -0.10 0.09 -0.04 2.88 2.82 2k2rA2 ASN 37 HB3 -0.01 0.09 -0.08 -0.04 2.79 2.75 2k2rA2 ASN 37 HD21 -0.01 -0.07 0.14 -0.04 7.03 7.05 2k2rA2 ASN 37 HD22 -0.00 -0.09 0.11 -0.04 7.74 7.71 2k2rA2 LEU 38 H -0.04 0.09 -0.34 -0.55 8.37 7.53 2k2rA2 LEU 38 HA -0.01 0.19 0.64 -0.75 4.35 4.41 2k2rA2 LEU 38 HB2 -0.04 -0.06 -0.17 -0.04 1.64 1.33 2k2rA2 LEU 38 HB3 -0.00 -0.19 0.07 -0.04 1.64 1.48 2k2rA2 LEU 38 HG -0.00 0.21 -0.91 -0.04 1.64 0.90 2k2rA2 LEU 38 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.80 2k2rA2 LEU 38 HD23 0.02 0.04 0.03 -0.04 0.89 0.93 2k2rA2 GLU 39 H -0.04 0.15 -0.02 -0.55 8.60 8.15 2k2rA2 GLU 39 HA -0.06 0.06 0.52 -0.75 4.29 4.05 2k2rA2 GLU 39 HB2 -0.03 0.15 -0.36 -0.04 2.09 1.81 2k2rA2 GLU 39 HB3 -0.03 -0.06 -0.02 -0.04 1.99 1.83 2k2rA2 GLU 39 HG2 -0.02 -0.05 -0.06 -0.04 2.34 2.17 2k2rA2 GLU 39 HG3 -0.04 0.12 -0.10 -0.04 2.34 2.29 2k2rA2 VAL 40 H -0.09 0.17 0.08 -0.55 8.24 7.85 2k2rA2 VAL 40 HA -0.14 0.11 0.64 -0.75 4.13 3.98 2k2rA2 VAL 40 HB -0.16 0.04 -0.06 -0.04 2.12 1.89 2k2rA2 VAL 40 HG13 -0.08 -0.00 -0.03 -0.04 0.97 0.82 2k2rA2 VAL 40 HG23 -0.08 -0.03 -0.17 -0.04 0.95 0.63 2k2rA2 THR 41 H -0.08 -0.08 0.12 -0.55 8.28 7.69 2k2rA2 THR 41 HA -0.02 0.22 0.74 -0.75 4.39 4.58 2k2rA2 THR 41 HB -0.02 -0.03 -0.07 -0.04 4.32 4.16 2k2rA2 THR 41 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 2k2rA2 GLU 42 H -0.05 -0.02 0.05 -0.55 8.60 8.04 2k2rA2 GLU 42 HA 0.02 0.23 0.88 -0.75 4.29 4.67 2k2rA2 GLU 42 HB2 -0.00 0.03 0.11 -0.04 2.09 2.19 2k2rA2 GLU 42 HB3 0.03 -0.13 0.09 -0.04 1.99 1.94 2k2rA2 GLU 42 HG2 0.01 0.10 -0.08 -0.04 2.34 2.33 2k2rA2 GLU 42 HG3 -0.01 -0.05 -0.31 -0.04 2.34 1.93 2k2rA2 LEU 43 H 0.04 0.30 -0.13 -0.55 8.37 8.04 2k2rA2 LEU 43 HA 0.13 0.07 0.27 -0.75 4.35 4.07 2k2rA2 LEU 43 HB2 0.10 0.06 -0.08 -0.04 1.64 1.68 2k2rA2 LEU 43 HB3 0.07 -0.03 0.04 -0.04 1.64 1.69 2k2rA2 LEU 43 HG 0.14 0.03 -0.10 -0.04 1.64 1.67 2k2rA2 LEU 43 HD13 0.03 -0.01 -0.34 -0.04 0.93 0.57 2k2rA2 LEU 43 HD23 0.34 -0.00 -0.04 -0.04 0.89 1.14 2k2rA2 GLU 44 H 0.06 0.08 -0.23 -0.55 8.60 7.96 2k2rA2 GLU 44 HA 0.05 0.11 0.31 -0.75 4.29 4.01 2k2rA2 GLU 44 HB2 0.06 -0.00 0.04 -0.04 2.09 2.15 2k2rA2 GLU 44 HB3 0.04 0.27 -0.08 -0.04 1.99 2.19 2k2rA2 GLU 44 HG2 0.05 -0.03 0.04 -0.04 2.34 2.35 2k2rA2 GLU 44 HG3 0.05 -0.14 0.03 -0.04 2.34 2.24 2k2rA2 THR 45 H 0.07 0.09 -0.14 -0.55 8.28 7.75 2k2rA2 THR 45 HA 0.12 0.11 0.51 -0.75 4.39 4.37 2k2rA2 THR 45 HB 0.07 0.04 0.15 -0.04 4.32 4.54 2k2rA2 THR 45 HG23 0.05 0.00 0.05 -0.04 1.22 1.29 2k2rA2 GLN 46 H 0.17 0.37 -0.86 -0.55 8.47 7.60 2k2rA2 GLN 46 HA 0.04 0.06 0.44 -0.75 4.36 4.14 2k2rA2 GLN 46 HB2 0.22 0.24 0.13 -0.04 2.15 2.70 2k2rA2 GLN 46 HB3 0.04 -0.07 -0.03 -0.04 2.02 1.92 2k2rA2 GLN 46 HG2 -0.07 0.03 -0.11 -0.04 2.40 2.21 2k2rA2 GLN 46 HG3 -0.02 -0.14 -0.32 -0.04 2.39 1.87 2k2rA2 GLN 46 HE21 -0.47 0.00 -0.04 -0.04 6.97 6.41 2k2rA2 GLN 46 HE22 -1.31 0.05 -0.04 -0.04 7.69 6.35 2k2rA2 PHE 47 H 0.42 0.52 -0.25 -0.55 8.34 8.48 2k2rA2 PHE 47 HA 0.12 0.04 0.73 -0.75 4.62 4.77 2k2rA2 PHE 47 HB2 0.08 0.26 -0.00 -0.04 3.15 3.45 2k2rA2 PHE 47 HB3 0.09 -0.09 -0.01 -0.04 3.06 3.00 2k2rA2 PHE 47 HD2 0.09 0.04 -0.03 -0.04 7.28 7.34 2k2rA2 PHE 47 HE2 0.11 0.02 -0.07 -0.04 7.38 7.40 2k2rA2 PHE 47 HZ 0.12 0.04 -0.07 -0.04 7.32 7.36 2k2rA2 ALA 48 H 0.22 0.15 -0.51 -0.55 8.40 7.71 2k2rA2 ALA 48 HA 0.17 0.02 0.46 -0.75 4.34 4.23 2k2rA2 ALA 48 HB3 0.13 0.08 0.23 -0.04 1.41 1.81 2k2rA2 ASP 49 H 0.15 0.08 -1.73 -0.55 8.40 6.36 2k2rA2 ASP 49 HA 0.12 0.11 0.52 -0.75 4.63 4.63 2k2rA2 ASP 49 HB2 0.13 -0.05 0.12 -0.04 2.71 2.86 2k2rA2 ASP 49 HB3 0.15 0.23 -0.25 -0.04 2.70 2.79 2k2rA2 GLY 50 H 0.09 0.03 0.01 -0.55 8.43 8.01 2k2rA2 GLY 50 HA2 -0.05 0.04 0.38 -0.51 4.01 3.86 2k2rA2 GLY 50 HA3 0.16 0.09 0.24 -0.51 4.01 3.98 2k2rA2 VAL 51 H 0.14 0.48 -1.17 -0.55 8.24 7.13 2k2rA2 VAL 51 HA -0.06 0.06 0.43 -0.75 4.13 3.81 2k2rA2 VAL 51 HB -0.16 -0.09 0.10 -0.04 2.12 1.93 2k2rA2 VAL 51 HG13 -0.19 0.00 -0.05 -0.04 0.97 0.69 2k2rA2 VAL 51 HG23 0.11 0.02 0.07 -0.04 0.95 1.11 2k2rA2 TYR 52 H 0.01 0.17 -0.14 -0.55 8.29 7.78 2k2rA2 TYR 52 HA -0.05 0.05 0.27 -0.75 4.56 4.08 2k2rA2 TYR 52 HB2 -0.05 0.09 0.00 -0.04 3.06 3.06 2k2rA2 TYR 52 HB3 0.01 0.02 -0.00 -0.04 2.98 2.97 2k2rA2 TYR 52 HD2 0.01 0.02 0.00 -0.04 7.15 7.14 2k2rA2 TYR 52 HE2 0.01 0.04 -0.03 -0.04 6.85 6.83 2k2rA2 LEU 53 H -0.07 0.10 -1.56 -0.55 8.37 6.30 2k2rA2 LEU 53 HA -0.21 0.04 0.54 -0.75 4.35 3.97 2k2rA2 LEU 53 HB2 -0.24 -0.15 0.10 -0.04 1.64 1.31 2k2rA2 LEU 53 HB3 0.02 0.09 0.16 -0.04 1.64 1.86 2k2rA2 LEU 53 HG -0.11 0.01 0.01 -0.04 1.64 1.51 2k2rA2 LEU 53 HD13 -0.37 -0.01 -0.06 -0.04 0.93 0.45 2k2rA2 LEU 53 HD23 -0.08 -0.00 0.01 -0.04 0.89 0.77 2k2rA2 VAL 54 H -0.46 0.45 0.25 -0.55 8.24 7.94 2k2rA2 VAL 54 HA -0.40 0.02 0.40 -0.75 4.13 3.40 2k2rA2 VAL 54 HB -2.62 -0.01 0.20 -0.04 2.12 -0.36 2k2rA2 VAL 54 HG13 -0.48 -0.01 -0.14 -0.04 0.97 0.30 2k2rA2 VAL 54 HG23 -0.49 0.02 -0.02 -0.04 0.95 0.42 2k2rA2 LEU 55 H -0.29 0.36 -0.48 -0.55 8.37 7.42 2k2rA2 LEU 55 HA -0.14 -0.02 0.32 -0.75 4.35 3.76 2k2rA2 LEU 55 HB2 -0.02 0.09 0.05 -0.04 1.64 1.72 2k2rA2 LEU 55 HB3 0.11 0.05 -0.07 -0.04 1.64 1.68 2k2rA2 LEU 55 HG -0.06 -0.01 -0.04 -0.04 1.64 1.49 2k2rA2 LEU 55 HD13 -0.04 0.01 -0.01 -0.04 0.93 0.85 2k2rA2 LEU 55 HD23 -0.21 -0.00 -0.15 -0.04 0.89 0.49 2k2rA2 LEU 56 H -0.45 0.36 -0.19 -0.55 8.37 7.54 2k2rA2 LEU 56 HA -1.18 -0.01 0.31 -0.75 4.35 2.72 2k2rA2 LEU 56 HB2 -1.02 -0.06 0.12 -0.04 1.64 0.64 2k2rA2 LEU 56 HB3 -0.41 0.20 0.24 -0.04 1.64 1.62 2k2rA2 LEU 56 HG -0.17 0.03 -0.29 -0.04 1.64 1.17 2k2rA2 LEU 56 HD13 -0.22 -0.01 -0.07 -0.04 0.93 0.59 2k2rA2 LEU 56 HD23 -0.15 -0.02 -0.04 -0.04 0.89 0.64 2k2rA2 MET 57 H -0.22 0.37 -0.19 -0.55 8.47 7.88 2k2rA2 MET 57 HA -0.04 -0.01 0.34 -0.75 4.52 4.06 2k2rA2 MET 57 HB2 -0.12 0.17 0.15 -0.04 2.15 2.31 2k2rA2 MET 57 HB3 -0.06 -0.04 0.06 -0.04 2.03 1.94 2k2rA2 MET 57 HG2 -0.06 -0.03 0.04 -0.04 2.63 2.55 2k2rA2 MET 57 HG3 -0.13 0.15 0.08 -0.04 2.56 2.61 2k2rA2 MET 57 HE3 -0.03 0.00 -0.01 -0.04 2.10 2.02 2k2rA2 GLY 58 H -0.12 0.45 -0.22 -0.55 8.43 7.99 2k2rA2 GLY 58 HA2 -0.06 0.01 0.55 -0.51 4.01 4.01 2k2rA2 GLY 58 HA3 -0.06 0.02 0.35 -0.51 4.01 3.81 2k2rA2 LEU 59 H -0.04 0.61 0.15 -0.55 8.37 8.54 2k2rA2 LEU 59 HA 0.01 -0.04 0.37 -0.75 4.35 3.94 2k2rA2 LEU 59 HB2 0.14 -0.02 0.14 -0.04 1.64 1.85 2k2rA2 LEU 59 HB3 0.07 -0.02 0.24 -0.04 1.64 1.88 2k2rA2 LEU 59 HG 0.05 0.12 0.02 -0.04 1.64 1.78 2k2rA2 LEU 59 HD13 0.16 -0.10 0.03 -0.04 0.93 0.98 2k2rA2 LEU 59 HD23 0.01 -0.05 -0.02 -0.04 0.89 0.79 2k2rA2 LEU 60 H -0.01 0.22 -1.02 -0.55 8.37 7.00 2k2rA2 LEU 60 HA 0.07 0.04 0.48 -0.75 4.35 4.18 2k2rA2 LEU 60 HB2 0.07 0.14 0.05 -0.04 1.64 1.85 2k2rA2 LEU 60 HB3 0.03 0.07 0.15 -0.04 1.64 1.85 2k2rA2 LEU 60 HG 0.24 0.06 -0.02 -0.04 1.64 1.88 2k2rA2 LEU 60 HD13 0.14 -0.03 -0.05 -0.04 0.93 0.94 2k2rA2 LEU 60 HD23 0.01 -0.02 -0.14 -0.04 0.89 0.70 2k2rA2 GLU 61 H 0.00 0.36 0.14 -0.55 8.60 8.55 2k2rA2 GLU 61 HA 0.02 0.04 0.56 -0.75 4.29 4.16 2k2rA2 GLU 61 HB2 -0.02 -0.03 0.13 -0.04 2.09 2.12 2k2rA2 GLU 61 HB3 -0.06 -0.07 0.05 -0.04 1.99 1.87 2k2rA2 GLU 61 HG2 -0.04 -0.03 0.02 -0.04 2.34 2.24 2k2rA2 GLU 61 HG3 -0.03 0.15 0.15 -0.04 2.34 2.57 2k2rA2 GLY 62 H 0.02 1.17 0.08 -0.55 8.43 9.16 2k2rA2 GLY 62 HA2 -0.02 -0.04 0.21 -0.51 4.01 3.65 2k2rA2 GLY 62 HA3 -0.00 0.08 0.50 -0.51 4.01 4.07 2k2rA2 TYR 63 H 0.01 0.18 0.00 -0.55 8.29 7.93 2k2rA2 TYR 63 HA -0.17 0.15 0.69 -0.75 4.56 4.48 2k2rA2 TYR 63 HB2 -0.41 -0.00 -0.13 -0.04 3.06 2.47 2k2rA2 TYR 63 HB3 -1.12 -0.07 0.05 -0.04 2.98 1.79 2k2rA2 TYR 63 HD2 -0.15 -0.01 -0.37 -0.04 7.15 6.57 2k2rA2 TYR 63 HE2 -0.00 -0.00 0.00 -0.04 6.85 6.80 2k2rA2 PHE 64 H -0.33 0.11 0.08 -0.55 8.34 7.65 2k2rA2 PHE 64 HA 0.04 -0.01 0.36 -0.75 4.62 4.25 2k2rA2 PHE 64 HB2 0.08 0.01 -0.06 -0.04 3.15 3.14 2k2rA2 PHE 64 HB3 0.06 0.01 0.10 -0.04 3.06 3.19 2k2rA2 PHE 64 HD2 0.11 0.00 -0.03 -0.04 7.28 7.32 2k2rA2 PHE 64 HE2 0.14 0.02 0.00 -0.04 7.38 7.50 2k2rA2 PHE 64 HZ 0.04 0.02 -0.00 -0.04 7.32 7.34 2k2rA2 VAL 65 H 0.10 0.06 0.19 -0.55 8.24 8.04 2k2rA2 VAL 65 HA -0.01 0.21 0.55 -0.75 4.13 4.13 2k2rA2 VAL 65 HB -0.08 0.07 -0.06 -0.04 2.12 2.01 2k2rA2 VAL 65 HG13 -0.02 0.04 0.07 -0.04 0.97 1.01 2k2rA2 VAL 65 HG23 -0.02 -0.04 -0.02 -0.04 0.95 0.83 2k2rA2 PRO 66 HA 0.03 0.05 0.33 -0.51 4.44 4.34 2k2rA2 PRO 66 HB2 0.09 -0.03 0.17 -0.04 2.28 2.47 2k2rA2 PRO 66 HB3 0.06 0.06 0.08 -0.04 2.02 2.17 2k2rA2 PRO 66 HG2 0.05 0.01 0.09 -0.04 2.03 2.14 2k2rA2 PRO 66 HG3 0.08 0.08 0.07 -0.04 2.03 2.22 2k2rA2 PRO 66 HD2 -0.04 0.10 0.14 -0.04 3.68 3.84 2k2rA2 PRO 66 HD3 0.05 0.33 0.23 -0.04 3.65 4.21 2k2rA2 LEU 67 H 0.09 0.61 0.43 -0.55 8.37 8.95 2k2rA2 LEU 67 HA -0.07 0.07 0.48 -0.75 4.35 4.08 2k2rA2 LEU 67 HB2 0.02 0.11 0.11 -0.04 1.64 1.84 2k2rA2 LEU 67 HB3 0.11 -0.03 0.13 -0.04 1.64 1.81 2k2rA2 LEU 67 HG 0.01 -0.06 -0.06 -0.04 1.64 1.49 2k2rA2 LEU 67 HD13 -0.10 -0.00 -0.01 -0.04 0.93 0.78 2k2rA2 LEU 67 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 2k2rA2 HIS 68 H 0.30 0.14 0.02 -0.55 8.41 8.33 2k2rA2 HIS 68 HA 0.01 0.10 0.36 -0.75 4.63 4.35 2k2rA2 HIS 68 HB2 -0.01 0.05 0.16 -0.04 3.26 3.43 2k2rA2 HIS 68 HB3 -0.00 -0.01 0.10 -0.04 3.20 3.24 2k2rA2 HIS 68 HD2 0.02 0.03 -0.09 -0.04 6.97 6.88 2k2rA2 HIS 68 HE1 0.04 0.03 -0.04 -0.04 7.75 7.74 2k2rA2 SER 69 H -0.01 0.07 -1.43 -0.55 8.46 6.55 2k2rA2 SER 69 HA -0.01 0.15 0.75 -0.75 4.49 4.62 2k2rA2 SER 69 HB2 -0.03 -0.12 -0.09 -0.04 3.95 3.67 2k2rA2 SER 69 HB3 0.50 0.06 -0.06 -0.04 3.93 4.38 2k2rA2 PHE 70 H 0.36 0.22 0.02 -0.55 8.34 8.39 2k2rA2 PHE 70 HA 0.25 0.13 0.62 -0.75 4.62 4.86 2k2rA2 PHE 70 HB2 0.07 0.14 0.21 -0.04 3.15 3.53 2k2rA2 PHE 70 HB3 0.11 -0.20 0.13 -0.04 3.06 3.06 2k2rA2 PHE 70 HD2 0.18 -0.04 -0.08 -0.04 7.28 7.30 2k2rA2 PHE 70 HE2 -0.08 0.07 -0.01 -0.04 7.38 7.32 2k2rA2 PHE 70 HZ -0.24 -0.02 0.03 -0.04 7.32 7.04 2k2rA2 PHE 71 H 0.40 0.12 0.02 -0.55 8.34 8.32 2k2rA2 PHE 71 HA 0.06 0.18 0.78 -0.75 4.62 4.89 2k2rA2 PHE 71 HB2 -0.00 -0.05 0.07 -0.04 3.15 3.12 2k2rA2 PHE 71 HB3 0.02 -0.01 0.19 -0.04 3.06 3.23 2k2rA2 PHE 71 HD2 -0.02 0.01 -0.23 -0.04 7.28 6.99 2k2rA2 PHE 71 HE2 -0.04 -0.00 -0.04 -0.04 7.38 7.26 2k2rA2 PHE 71 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.21 2k2rA2 LEU 72 H 0.05 0.16 -0.13 -0.55 8.37 7.90 2k2rA2 LEU 72 HA 0.07 -0.01 0.33 -0.75 4.35 3.99 2k2rA2 LEU 72 HB2 0.00 -0.08 0.13 -0.04 1.64 1.65 2k2rA2 LEU 72 HB3 0.01 0.00 0.10 -0.04 1.64 1.70 2k2rA2 LEU 72 HG -0.04 -0.00 -0.11 -0.04 1.64 1.45 2k2rA2 LEU 72 HD13 -0.02 0.01 -0.07 -0.04 0.93 0.81 2k2rA2 LEU 72 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.77 2k2rA2 THR 73 H 0.02 0.03 0.13 -0.55 8.28 7.91 2k2rA2 THR 73 HA 0.04 0.00 0.36 -0.75 4.39 4.04 2k2rA2 THR 73 HB 0.02 -0.04 0.05 -0.04 4.32 4.30 2k2rA2 THR 73 HG23 0.02 -0.00 -0.32 -0.04 1.22 0.88 2k2rA2 PRO 74 HA 0.11 0.01 0.36 -0.51 4.44 4.42 2k2rA2 PRO 74 HB2 0.09 0.03 0.08 -0.04 2.28 2.45 2k2rA2 PRO 74 HB3 0.10 -0.01 0.10 -0.04 2.02 2.16 2k2rA2 PRO 74 HG2 0.10 0.02 0.16 -0.04 2.03 2.27 2k2rA2 PRO 74 HG3 0.11 0.07 0.16 -0.04 2.03 2.33 2k2rA2 PRO 74 HD2 0.07 0.04 0.16 -0.04 3.68 3.91 2k2rA2 PRO 74 HD3 0.08 -0.02 -0.12 -0.04 3.65 3.54 2k2rA2 ASP 75 H 0.09 -0.05 0.26 -0.55 8.40 8.15 2k2rA2 ASP 75 HA 0.06 0.23 0.91 -0.75 4.63 5.08 2k2rA2 ASP 75 HB2 0.08 0.11 0.14 -0.04 2.71 3.00 2k2rA2 ASP 75 HB3 0.06 -0.12 0.06 -0.04 2.70 2.66 2k2rA2 SER 76 H 0.07 -0.05 0.19 -0.55 8.46 8.12 2k2rA2 SER 76 HA 0.09 0.31 0.79 -0.75 4.49 4.92 2k2rA2 SER 76 HB2 0.09 -0.20 0.23 -0.04 3.95 4.03 2k2rA2 SER 76 HB3 0.06 0.18 -0.02 -0.04 3.93 4.10 2k2rA2 PHE 77 H 0.20 0.20 0.17 -0.55 8.34 8.36 2k2rA2 PHE 77 HA 0.02 0.19 0.57 -0.75 4.62 4.64 2k2rA2 PHE 77 HB2 0.01 0.11 0.13 -0.04 3.15 3.35 2k2rA2 PHE 77 HB3 0.00 -0.07 0.21 -0.04 3.06 3.16 2k2rA2 PHE 77 HD2 0.00 0.03 -0.00 -0.04 7.28 7.27 2k2rA2 PHE 77 HE2 -0.00 0.03 -0.07 -0.04 7.38 7.29 2k2rA2 PHE 77 HZ -0.01 -0.05 -0.04 -0.04 7.32 7.17 2k2rA2 GLU 78 H 0.07 0.14 0.06 -0.55 8.60 8.32 2k2rA2 GLU 78 HA -0.39 0.06 0.32 -0.75 4.29 3.53 2k2rA2 GLU 78 HB2 -0.03 -0.03 0.14 -0.04 2.09 2.13 2k2rA2 GLU 78 HB3 -0.10 0.08 -0.06 -0.04 1.99 1.87 2k2rA2 GLU 78 HG2 -0.15 0.03 0.02 -0.04 2.34 2.20 2k2rA2 GLU 78 HG3 -0.07 -0.01 0.04 -0.04 2.34 2.26 2k2rA2 GLN 79 H -0.05 -0.00 -0.49 -0.55 8.47 7.38 2k2rA2 GLN 79 HA -0.18 0.11 0.42 -0.75 4.36 3.95 2k2rA2 GLN 79 HB2 0.07 0.18 0.10 -0.04 2.15 2.47 2k2rA2 GLN 79 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2k2rA2 GLN 79 HG2 0.07 -0.20 0.29 -0.04 2.40 2.51 2k2rA2 GLN 79 HG3 0.02 -0.06 -0.01 -0.04 2.39 2.30 2k2rA2 GLN 79 HE21 0.08 -0.12 -0.24 -0.04 6.97 6.65 2k2rA2 GLN 79 HE22 0.09 0.12 -0.11 -0.04 7.69 7.75 2k2rA2 LYS 80 H -0.05 0.30 -0.23 -0.55 8.42 7.89 2k2rA2 LYS 80 HA 0.04 0.07 0.44 -0.75 4.32 4.12 2k2rA2 LYS 80 HB2 0.03 0.06 0.27 -0.04 1.87 2.19 2k2rA2 LYS 80 HB3 0.08 -0.06 -0.03 -0.04 1.79 1.74 2k2rA2 LYS 80 HG2 0.10 -0.01 -0.06 -0.04 1.46 1.44 2k2rA2 LYS 80 HG3 0.09 0.17 0.12 -0.04 1.46 1.80 2k2rA2 LYS 80 HD2 0.15 -0.17 0.04 -0.04 1.69 1.67 2k2rA2 LYS 80 HD3 0.12 0.11 0.07 -0.04 1.68 1.95 2k2rA2 LYS 80 HE2 0.32 -0.10 0.02 -0.04 2.99 3.19 2k2rA2 LYS 80 HE3 0.17 0.00 -0.02 -0.04 2.99 3.10 2k2rA2 VAL 81 H -0.39 0.65 0.02 -0.55 8.24 7.97 2k2rA2 VAL 81 HA -0.17 0.02 0.30 -0.75 4.13 3.53 2k2rA2 VAL 81 HB -0.45 0.12 -0.01 -0.04 2.12 1.74 2k2rA2 VAL 81 HG13 -0.22 -0.02 -0.10 -0.04 0.97 0.58 2k2rA2 VAL 81 HG23 -1.41 0.03 -0.07 -0.04 0.95 -0.55 2k2rA2 LEU 82 H -0.18 0.33 -0.85 -0.55 8.37 7.12 2k2rA2 LEU 82 HA -0.13 0.04 0.62 -0.75 4.35 4.12 2k2rA2 LEU 82 HB2 -0.24 0.04 0.07 -0.04 1.64 1.47 2k2rA2 LEU 82 HB3 -0.24 0.15 0.15 -0.04 1.64 1.66 2k2rA2 LEU 82 HG -0.22 -0.02 -0.11 -0.04 1.64 1.25 2k2rA2 LEU 82 HD13 -0.17 -0.02 0.00 -0.04 0.93 0.70 2k2rA2 LEU 82 HD23 -0.52 0.00 -0.04 -0.04 0.89 0.29 2k2rA2 ASN 83 H -0.06 0.54 0.08 -0.55 8.53 8.55 2k2rA2 ASN 83 HA -0.17 0.02 0.46 -0.75 4.76 4.32 2k2rA2 ASN 83 HB2 0.09 -0.00 -0.05 -0.04 2.88 2.88 2k2rA2 ASN 83 HB3 0.23 -0.12 0.17 -0.04 2.79 3.02 2k2rA2 ASN 83 HD21 0.13 -0.18 0.12 -0.04 7.03 7.05 2k2rA2 ASN 83 HD22 0.24 0.13 0.16 -0.04 7.74 8.23 2k2rA2 VAL 84 H 0.01 0.42 -0.40 -0.55 8.24 7.72 2k2rA2 VAL 84 HA 0.12 0.08 0.67 -0.75 4.13 4.24 2k2rA2 VAL 84 HB 0.06 0.06 0.13 -0.04 2.12 2.33 2k2rA2 VAL 84 HG13 0.28 -0.03 -0.01 -0.04 0.97 1.17 2k2rA2 VAL 84 HG23 0.18 0.00 0.06 -0.04 0.95 1.16 2k2rA2 SER 85 H -0.02 0.51 -0.04 -0.55 8.46 8.37 2k2rA2 SER 85 HA -0.05 -0.02 0.41 -0.75 4.49 4.07 2k2rA2 SER 85 HB2 -0.11 -0.01 0.20 -0.04 3.95 3.99 2k2rA2 SER 85 HB3 -0.05 0.06 0.21 -0.04 3.93 4.10 2k2rA2 PHE 86 H 0.08 0.38 -0.64 -0.55 8.34 7.61 2k2rA2 PHE 86 HA -0.04 0.09 0.53 -0.75 4.62 4.46 2k2rA2 PHE 86 HB2 -0.22 0.04 0.09 -0.04 3.15 3.02 2k2rA2 PHE 86 HB3 -0.40 0.08 0.17 -0.04 3.06 2.87 2k2rA2 PHE 86 HD2 -0.67 -0.04 0.04 -0.04 7.28 6.56 2k2rA2 PHE 86 HE2 0.05 -0.02 -0.10 -0.04 7.38 7.27 2k2rA2 PHE 86 HZ 0.06 -0.00 -0.04 -0.04 7.32 7.30 2k2rA2 ALA 87 H -0.12 0.46 0.04 -0.55 8.40 8.22 2k2rA2 ALA 87 HA -0.37 0.04 0.39 -0.75 4.34 3.64 2k2rA2 ALA 87 HB3 0.06 0.03 0.13 -0.04 1.41 1.59 2k2rA2 PHE 88 H 0.19 0.45 -0.65 -0.55 8.34 7.78 2k2rA2 PHE 88 HA 0.04 0.02 0.41 -0.75 4.62 4.33 2k2rA2 PHE 88 HB2 0.07 -0.08 0.01 -0.04 3.15 3.11 2k2rA2 PHE 88 HB3 0.04 0.10 0.08 -0.04 3.06 3.23 2k2rA2 PHE 88 HD2 0.04 0.05 -0.27 -0.04 7.28 7.06 2k2rA2 PHE 88 HE2 0.02 -0.00 -0.06 -0.04 7.38 7.30 2k2rA2 PHE 88 HZ 0.01 0.06 -0.02 -0.04 7.32 7.33 2k2rA2 GLU 89 H 0.18 0.37 -0.47 -0.55 8.60 8.14 2k2rA2 GLU 89 HA 0.15 0.06 0.65 -0.75 4.29 4.39 2k2rA2 GLU 89 HB2 0.30 0.11 0.39 -0.04 2.09 2.84 2k2rA2 GLU 89 HB3 0.19 -0.06 0.05 -0.04 1.99 2.13 2k2rA2 GLU 89 HG2 0.29 0.10 0.09 -0.04 2.34 2.78 2k2rA2 GLU 89 HG3 0.16 -0.07 0.05 -0.04 2.34 2.43 2k2rA2 LEU 90 H -0.05 0.55 0.03 -0.55 8.37 8.35 2k2rA2 LEU 90 HA 0.01 0.06 0.43 -0.75 4.35 4.09 2k2rA2 LEU 90 HB2 -0.20 0.05 0.10 -0.04 1.64 1.56 2k2rA2 LEU 90 HB3 -0.06 0.00 0.05 -0.04 1.64 1.60 2k2rA2 LEU 90 HG 0.13 -0.02 0.00 -0.04 1.64 1.71 2k2rA2 LEU 90 HD13 -0.25 -0.00 -0.02 -0.04 0.93 0.62 2k2rA2 LEU 90 HD23 0.07 0.00 0.03 -0.04 0.89 0.95 2k2rA2 MET 91 H -0.09 0.16 -0.81 -0.55 8.47 7.18 2k2rA2 MET 91 HA -0.05 0.08 0.52 -0.75 4.52 4.32 2k2rA2 MET 91 HB2 -0.19 0.00 0.11 -0.04 2.15 2.03 2k2rA2 MET 91 HB3 -0.11 -0.05 -0.14 -0.04 2.03 1.69 2k2rA2 MET 91 HG2 0.01 -0.05 -0.07 -0.04 2.63 2.48 2k2rA2 MET 91 HG3 -0.04 0.03 -0.05 -0.04 2.56 2.46 2k2rA2 MET 91 HE3 0.08 -0.02 -0.09 -0.04 2.10 2.03 2k2rA2 GLN 92 H -0.33 0.53 -0.11 -0.55 8.47 8.01 2k2rA2 GLN 92 HA -0.23 0.16 0.32 -0.75 4.36 3.85 2k2rA2 GLN 92 HB2 -0.23 0.10 0.27 -0.04 2.15 2.25 2k2rA2 GLN 92 HB3 -0.09 -0.05 0.03 -0.04 2.02 1.87 2k2rA2 GLN 92 HG2 -1.07 -0.04 0.09 -0.04 2.40 1.34 2k2rA2 GLN 92 HG3 -0.12 -0.09 0.07 -0.04 2.39 2.21 2k2rA2 GLN 92 HE21 -0.02 -0.06 0.06 -0.04 6.97 6.91 2k2rA2 GLN 92 HE22 -0.02 0.03 0.11 -0.04 7.69 7.77 2k2rA2 ASP 93 H -0.07 0.16 -0.89 -0.55 8.40 7.06 2k2rA2 ASP 93 HA -0.02 0.08 0.60 -0.75 4.63 4.54 2k2rA2 ASP 93 HB2 -0.00 0.11 0.08 -0.04 2.71 2.86 2k2rA2 ASP 93 HB3 -0.00 0.04 0.06 -0.04 2.70 2.75 2k2rA2 GLY 94 H -0.03 0.49 -0.05 -0.55 8.43 8.28 2k2rA2 GLY 94 HA2 -0.01 -0.04 0.37 -0.51 4.01 3.82 2k2rA2 GLY 94 HA3 -0.01 -0.02 0.39 -0.51 4.01 3.86 2k2rA2 GLY 95 H -0.04 0.16 -1.58 -0.55 8.43 6.42 2k2rA2 GLY 95 HA2 -0.02 0.01 0.28 -0.51 4.01 3.76 2k2rA2 GLY 95 HA3 -0.02 0.05 0.86 -0.51 4.01 4.39 2k2rA2 LEU 96 H -0.01 0.18 -0.06 -0.55 8.37 7.94 2k2rA2 LEU 96 HA -0.01 -0.04 0.23 -0.75 4.35 3.77 2k2rA2 LEU 96 HB2 -0.13 -0.04 -0.74 -0.04 1.64 0.69 2k2rA2 LEU 96 HB3 -0.16 0.28 -0.04 -0.04 1.64 1.68 2k2rA2 LEU 96 HG -0.05 -0.04 -0.09 -0.04 1.64 1.42 2k2rA2 LEU 96 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.78 2k2rA2 LEU 96 HD23 -0.40 -0.02 -0.10 -0.04 0.89 0.33 2k2rA2 GLU 97 H -0.03 0.26 -1.44 -0.55 8.60 6.84 2k2rA2 GLU 97 HA -0.00 0.01 0.22 -0.75 4.29 3.77 2k2rA2 GLU 97 HB2 0.03 0.18 0.21 -0.04 2.09 2.46 2k2rA2 GLU 97 HB3 0.02 -0.05 0.12 -0.04 1.99 2.05 2k2rA2 GLU 97 HG2 0.01 0.02 -0.11 -0.04 2.34 2.21 2k2rA2 GLU 97 HG3 0.01 -0.11 -0.64 -0.04 2.34 1.56 2k2rA2 LYS 98 H 0.03 0.08 0.10 -0.55 8.42 8.08 2k2rA2 LYS 98 HA 0.03 0.21 0.85 -0.75 4.32 4.66 2k2rA2 LYS 98 HB2 0.04 -0.07 0.21 -0.04 1.87 2.00 2k2rA2 LYS 98 HB3 0.03 0.04 0.07 -0.04 1.79 1.90 2k2rA2 LYS 98 HG2 0.02 0.11 -0.18 -0.04 1.46 1.37 2k2rA2 LYS 98 HG3 0.02 -0.09 -0.06 -0.04 1.46 1.29 2k2rA2 LYS 98 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2k2rA2 LYS 98 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 2k2rA2 LYS 98 HE2 0.02 0.06 0.00 -0.04 2.99 3.03 2k2rA2 LYS 98 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 2k2rA2 PRO 99 HA 0.07 0.02 0.34 -0.51 4.44 4.37 2k2rA2 PRO 99 HB2 0.22 0.04 -0.14 -0.04 2.28 2.36 2k2rA2 PRO 99 HB3 0.17 -0.04 -0.01 -0.04 2.02 2.10 2k2rA2 PRO 99 HG2 0.36 0.01 -0.02 -0.04 2.03 2.34 2k2rA2 PRO 99 HG3 -0.01 0.05 -0.07 -0.04 2.03 1.95 2k2rA2 PRO 99 HD2 0.08 0.08 0.16 -0.04 3.68 3.96 2k2rA2 PRO 99 HD3 0.00 0.38 -0.34 -0.04 3.65 3.65 2k2rA2 LYS 100 H 0.02 -0.01 0.13 -0.55 8.42 8.00 2k2rA2 LYS 100 HA -0.03 0.24 0.87 -0.75 4.32 4.65 2k2rA2 LYS 100 HB2 -0.06 0.01 0.03 -0.04 1.87 1.81 2k2rA2 LYS 100 HB3 -0.22 -0.09 0.02 -0.04 1.79 1.45 2k2rA2 LYS 100 HG2 -0.13 0.02 0.07 -0.04 1.46 1.37 2k2rA2 LYS 100 HG3 -0.05 0.07 0.03 -0.04 1.46 1.48 2k2rA2 LYS 100 HD2 -0.09 -0.00 0.00 -0.04 1.69 1.56 2k2rA2 LYS 100 HD3 -0.46 -0.06 0.00 -0.04 1.68 1.12 2k2rA2 LYS 100 HE2 -0.78 -0.07 -0.02 -0.04 2.99 2.08 2k2rA2 LYS 100 HE3 -0.55 -0.04 -0.08 -0.04 2.99 2.29 2k2rA2 PRO 101 HA -0.09 0.15 0.52 -0.51 4.44 4.51 2k2rA2 PRO 101 HB2 -0.06 -0.14 0.06 -0.04 2.28 2.11 2k2rA2 PRO 101 HB3 -0.11 -0.03 0.08 -0.04 2.02 1.92 2k2rA2 PRO 101 HG2 -0.00 0.07 -0.16 -0.04 2.03 1.89 2k2rA2 PRO 101 HG3 -0.06 0.12 0.01 -0.04 2.03 2.07 2k2rA2 PRO 101 HD2 0.04 0.13 0.06 -0.04 3.68 3.86 2k2rA2 PRO 101 HD3 -0.06 0.09 0.21 -0.04 3.65 3.85 2k2rA2 ARG 102 H -0.06 0.06 0.11 -0.55 8.46 8.02 2k2rA2 ARG 102 HA -0.18 0.32 0.59 -0.75 4.34 4.31 2k2rA2 ARG 102 HB2 -0.12 0.18 0.07 -0.04 1.90 1.98 2k2rA2 ARG 102 HB3 -0.07 0.02 -0.28 -0.04 1.80 1.42 2k2rA2 ARG 102 HG2 -0.04 -0.37 -0.05 -0.04 1.67 1.16 2k2rA2 ARG 102 HG3 -0.10 -0.04 -0.13 -0.04 1.67 1.36 2k2rA2 ARG 102 HD2 -0.04 0.08 -0.03 -0.04 3.22 3.19 2k2rA2 ARG 102 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.11 2k2rA2 PRO 103 HA -0.06 0.08 0.24 -0.51 4.44 4.19 2k2rA2 PRO 103 HB2 -0.15 0.04 0.03 -0.04 2.28 2.16 2k2rA2 PRO 103 HB3 -0.13 0.03 0.01 -0.04 2.02 1.90 2k2rA2 PRO 103 HG2 -0.31 0.08 0.09 -0.04 2.03 1.85 2k2rA2 PRO 103 HG3 -0.64 0.13 0.07 -0.04 2.03 1.54 2k2rA2 PRO 103 HD2 -0.33 0.14 0.20 -0.04 3.68 3.66 2k2rA2 PRO 103 HD3 -0.79 0.24 0.11 -0.04 3.65 3.16 2k2rA2 GLU 104 H -0.05 0.09 -0.58 -0.55 8.60 7.52 2k2rA2 GLU 104 HA 0.12 0.10 0.54 -0.75 4.29 4.29 2k2rA2 GLU 104 HB2 0.06 -0.04 0.08 -0.04 2.09 2.16 2k2rA2 GLU 104 HB3 0.26 0.05 -0.03 -0.04 1.99 2.23 2k2rA2 GLU 104 HG2 0.02 -0.00 -0.03 -0.04 2.34 2.29 2k2rA2 GLU 104 HG3 -0.02 0.00 -0.02 -0.04 2.34 2.26 2k2rA2 ASP 105 H 0.00 0.10 0.01 -0.55 8.40 7.97 2k2rA2 ASP 105 HA 0.00 0.04 0.29 -0.75 4.63 4.21 2k2rA2 ASP 105 HB2 -0.04 -0.01 0.04 -0.04 2.71 2.66 2k2rA2 ASP 105 HB3 -0.05 -0.04 0.12 -0.04 2.70 2.69 2k2rA2 ILE 106 H 0.02 0.17 -1.21 -0.55 8.25 6.68 2k2rA2 ILE 106 HA -0.06 0.06 0.57 -0.75 4.18 4.00 2k2rA2 ILE 106 HB 0.15 0.02 0.09 -0.04 1.89 2.11 2k2rA2 ILE 106 HG12 0.01 0.07 -0.23 -0.04 1.49 1.30 2k2rA2 ILE 106 HG13 0.08 0.03 -0.16 -0.04 1.21 1.11 2k2rA2 ILE 106 HG23 -0.40 -0.01 -0.03 -0.04 0.93 0.45 2k2rA2 ILE 106 HD13 -0.05 -0.05 -0.37 -0.04 0.88 0.37 2k2rA2 VAL 107 H 0.13 0.38 0.12 -0.55 8.24 8.31 2k2rA2 VAL 107 HA 0.20 -0.03 0.06 -0.75 4.13 3.60 2k2rA2 VAL 107 HB 0.22 0.03 0.15 -0.04 2.12 2.48 2k2rA2 VAL 107 HG13 0.29 -0.03 -0.10 -0.04 0.97 1.08 2k2rA2 VAL 107 HG23 0.09 0.06 -0.16 -0.04 0.95 0.90 2k2rA2 ASN 108 H 0.13 0.70 -0.70 -0.55 8.53 8.11 2k2rA2 ASN 108 HA 0.05 0.01 0.26 -0.75 4.76 4.33 2k2rA2 ASN 108 HB2 0.06 0.08 -0.21 -0.04 2.88 2.77 2k2rA2 ASN 108 HB3 0.01 -0.05 -0.03 -0.04 2.79 2.69 2k2rA2 ASN 108 HD21 -0.02 -0.06 0.03 -0.04 7.03 6.94 2k2rA2 ASN 108 HD22 -0.04 0.02 0.02 -0.04 7.74 7.69 2k2rA2 CYS 109 H 0.09 0.28 -1.29 -0.55 8.50 7.03 2k2rA2 CYS 109 HA 0.07 -0.03 0.09 -0.75 4.58 3.95 2k2rA2 CYS 109 HB2 0.06 0.02 -0.08 -0.04 2.97 2.94 2k2rA2 CYS 109 HB3 0.03 0.16 -0.14 -0.04 2.97 2.98 2k2rA2 ASP 110 H 0.02 -0.05 -1.39 -0.55 8.40 6.43 2k2rA2 ASP 110 HA 0.02 0.05 0.43 -0.75 4.63 4.38 2k2rA2 ASP 110 HB2 -0.03 -0.19 0.09 -0.04 2.71 2.54 2k2rA2 ASP 110 HB3 -0.02 0.10 0.08 -0.04 2.70 2.83 2k2rA2 LEU 111 H 0.05 0.07 0.17 -0.55 8.37 8.12 2k2rA2 LEU 111 HA 0.06 0.19 0.71 -0.75 4.35 4.55 2k2rA2 LEU 111 HB2 0.20 -0.05 0.18 -0.04 1.64 1.94 2k2rA2 LEU 111 HB3 0.22 0.03 -0.03 -0.04 1.64 1.82 2k2rA2 LEU 111 HG 0.06 0.10 -0.10 -0.04 1.64 1.67 2k2rA2 LEU 111 HD13 0.07 0.01 0.01 -0.04 0.93 0.98 2k2rA2 LEU 111 HD23 0.05 0.00 0.00 -0.04 0.89 0.91 2k2rA2 LYS 112 H 0.04 0.09 0.11 -0.55 8.42 8.11 2k2rA2 LYS 112 HA -0.10 0.07 0.32 -0.75 4.32 3.86 2k2rA2 LYS 112 HB2 -0.68 0.07 0.17 -0.04 1.87 1.40 2k2rA2 LYS 112 HB3 -0.24 -0.15 0.15 -0.04 1.79 1.51 2k2rA2 LYS 112 HG2 -0.28 -0.00 -0.10 -0.04 1.46 1.04 2k2rA2 LYS 112 HG3 -0.44 -0.02 -0.03 -0.04 1.46 0.93 2k2rA2 LYS 112 HD2 -0.85 0.03 0.03 -0.04 1.69 0.86 2k2rA2 LYS 112 HD3 -0.32 0.02 0.01 -0.04 1.68 1.35 2k2rA2 LYS 112 HE2 -0.18 -0.01 -0.06 -0.04 2.99 2.69 2k2rA2 LYS 112 HE3 -0.16 0.07 -0.04 -0.04 2.99 2.82 2k2rA2 SER 113 H -0.12 0.12 -0.10 -0.55 8.46 7.81 2k2rA2 SER 113 HA -0.14 0.05 0.36 -0.75 4.49 4.01 2k2rA2 SER 113 HB2 -0.07 0.01 -0.16 -0.04 3.95 3.69 2k2rA2 SER 113 HB3 -0.10 0.03 0.09 -0.04 3.93 3.90 2k2rA2 THR 114 H -0.06 0.19 -0.31 -0.55 8.28 7.55 2k2rA2 THR 114 HA -0.17 -0.05 0.25 -0.75 4.39 3.67 2k2rA2 THR 114 HB -0.06 0.24 0.06 -0.04 4.32 4.53 2k2rA2 THR 114 HG23 -0.08 -0.03 -0.17 -0.04 1.22 0.90 2k2rA2 LEU 115 H 0.02 0.62 -0.56 -0.55 8.37 7.90 2k2rA2 LEU 115 HA 0.05 -0.02 0.42 -0.75 4.35 4.04 2k2rA2 LEU 115 HB2 0.15 0.24 0.12 -0.04 1.64 2.10 2k2rA2 LEU 115 HB3 0.12 -0.08 -0.05 -0.04 1.64 1.59 2k2rA2 LEU 115 HG 0.08 0.09 -0.04 -0.04 1.64 1.72 2k2rA2 LEU 115 HD13 0.21 -0.04 -0.22 -0.04 0.93 0.84 2k2rA2 LEU 115 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.80 2k2rA2 ARG 116 H 0.03 0.44 0.07 -0.55 8.46 8.45 2k2rA2 ARG 116 HA 0.15 -0.05 0.38 -0.75 4.34 4.07 2k2rA2 ARG 116 HB2 -0.06 0.19 0.28 -0.04 1.90 2.26 2k2rA2 ARG 116 HB3 -0.01 -0.02 0.02 -0.04 1.80 1.75 2k2rA2 ARG 116 HG2 -0.54 -0.00 0.05 -0.04 1.67 1.14 2k2rA2 ARG 116 HG3 0.14 -0.06 0.09 -0.04 1.67 1.80 2k2rA2 ARG 116 HD2 -0.13 0.13 0.04 -0.04 3.22 3.21 2k2rA2 ARG 116 HD3 -0.49 -0.10 -0.01 -0.04 3.22 2.58 2k2rA2 VAL 117 H 0.01 0.34 -0.28 -0.55 8.24 7.76 2k2rA2 VAL 117 HA 0.08 0.07 0.42 -0.75 4.13 3.94 2k2rA2 VAL 117 HB -0.05 0.07 0.06 -0.04 2.12 2.16 2k2rA2 VAL 117 HG13 0.10 0.01 -0.18 -0.04 0.97 0.85 2k2rA2 VAL 117 HG23 0.07 -0.02 -0.08 -0.04 0.95 0.88 2k2rA2 LEU 118 H -0.00 0.61 0.03 -0.55 8.37 8.46 2k2rA2 LEU 118 HA 0.10 -0.01 0.36 -0.75 4.35 4.03 2k2rA2 LEU 118 HB2 0.03 0.15 0.18 -0.04 1.64 1.96 2k2rA2 LEU 118 HB3 0.10 -0.03 -0.01 -0.04 1.64 1.66 2k2rA2 LEU 118 HG 0.12 -0.06 -0.03 -0.04 1.64 1.63 2k2rA2 LEU 118 HD13 0.35 -0.00 0.03 -0.04 0.93 1.26 2k2rA2 LEU 118 HD23 -0.14 0.06 -0.00 -0.04 0.89 0.76 2k2rA2 TYR 119 H 0.18 0.64 -0.35 -0.55 8.29 8.21 2k2rA2 TYR 119 HA 0.01 -0.04 0.34 -0.75 4.56 4.12 2k2rA2 TYR 119 HB2 0.03 -0.00 0.08 -0.04 3.06 3.13 2k2rA2 TYR 119 HB3 0.06 0.17 0.14 -0.04 2.98 3.31 2k2rA2 TYR 119 HD2 0.00 0.02 -0.10 -0.04 7.15 7.03 2k2rA2 TYR 119 HE2 0.00 0.00 -0.06 -0.04 6.85 6.76 2k2rA2 ASN 120 H 0.21 0.40 -0.12 -0.55 8.53 8.47 2k2rA2 ASN 120 HA 0.09 -0.04 0.34 -0.75 4.76 4.39 2k2rA2 ASN 120 HB2 0.11 0.03 0.26 -0.04 2.88 3.25 2k2rA2 ASN 120 HB3 0.06 -0.01 0.05 -0.04 2.79 2.85 2k2rA2 ASN 120 HD21 0.04 -0.05 -0.04 -0.04 7.03 6.94 2k2rA2 ASN 120 HD22 0.04 0.04 -0.07 -0.04 7.74 7.72 2k2rA2 LEU 121 H -0.00 0.43 -0.41 -0.55 8.37 7.84 2k2rA2 LEU 121 HA -0.04 0.03 0.50 -0.75 4.35 4.09 2k2rA2 LEU 121 HB2 -0.11 0.12 0.23 -0.04 1.64 1.84 2k2rA2 LEU 121 HB3 -0.62 -0.02 -0.02 -0.04 1.64 0.94 2k2rA2 LEU 121 HG -0.04 0.02 -0.03 -0.04 1.64 1.55 2k2rA2 LEU 121 HD13 0.07 0.01 -0.16 -0.04 0.93 0.80 2k2rA2 LEU 121 HD23 0.22 -0.02 -0.06 -0.04 0.89 0.99 2k2rA2 PHE 122 H -0.17 0.58 0.16 -0.55 8.34 8.36 2k2rA2 PHE 122 HA -0.53 -0.02 0.33 -0.75 4.62 3.65 2k2rA2 PHE 122 HB2 -0.26 0.04 0.14 -0.04 3.15 3.03 2k2rA2 PHE 122 HB3 -0.37 0.04 -0.02 -0.04 3.06 2.68 2k2rA2 PHE 122 HD2 -0.13 -0.01 -0.01 -0.04 7.28 7.09 2k2rA2 PHE 122 HE2 0.08 0.01 0.05 -0.04 7.38 7.47 2k2rA2 PHE 122 HZ 0.05 -0.00 0.02 -0.04 7.32 7.34 2k2rA2 THR 123 H -0.16 0.37 -1.10 -0.55 8.28 6.84 2k2rA2 THR 123 HA -0.11 -0.01 0.49 -0.75 4.39 4.00 2k2rA2 THR 123 HB -0.06 0.21 0.15 -0.04 4.32 4.57 2k2rA2 THR 123 HG23 -0.03 -0.04 -0.03 -0.04 1.22 1.07 2k2rA2 LYS 124 H -0.02 0.45 0.21 -0.55 8.42 8.51 2k2rA2 LYS 124 HA -0.04 0.02 0.53 -0.75 4.32 4.07 2k2rA2 LYS 124 HB2 0.19 0.04 0.21 -0.04 1.87 2.26 2k2rA2 LYS 124 HB3 0.02 -0.04 0.09 -0.04 1.79 1.82 2k2rA2 LYS 124 HG2 -0.00 -0.04 0.06 -0.04 1.46 1.44 2k2rA2 LYS 124 HG3 0.02 0.11 0.12 -0.04 1.46 1.67 2k2rA2 LYS 124 HD2 0.04 0.00 -0.01 -0.04 1.69 1.68 2k2rA2 LYS 124 HD3 0.09 0.01 0.01 -0.04 1.68 1.75 2k2rA2 LYS 124 HE2 -0.00 0.05 0.04 -0.04 2.99 3.03 2k2rA2 LYS 124 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2k2rA2 TYR 125 H 0.02 0.49 -0.22 -0.55 8.29 8.03 2k2rA2 TYR 125 HA -0.05 0.17 0.91 -0.75 4.56 4.83 2k2rA2 TYR 125 HB2 -0.41 -0.09 -0.09 -0.04 3.06 2.42 2k2rA2 TYR 125 HB3 0.13 0.10 0.05 -0.04 2.98 3.22 2k2rA2 TYR 125 HD2 0.07 0.11 -0.13 -0.04 7.15 7.16 2k2rA2 TYR 125 HE2 0.05 -0.00 -0.09 -0.04 6.85 6.77 2k2rA2 ARG 126 H -0.16 0.29 -0.19 -0.55 8.46 7.84 2k2rA2 ARG 126 HA -0.30 -0.05 0.36 -0.75 4.34 3.60 2k2rA2 ARG 126 HB2 -0.21 -0.05 0.21 -0.04 1.90 1.81 2k2rA2 ARG 126 HB3 -0.12 0.17 0.26 -0.04 1.80 2.07 2k2rA2 ARG 126 HG2 -0.05 -0.01 -0.30 -0.04 1.67 1.26 2k2rA2 ARG 126 HG3 -0.06 -0.05 -0.07 -0.04 1.67 1.45 2k2rA2 ARG 126 HD2 0.01 0.00 0.02 -0.04 3.22 3.22 2k2rA2 ARG 126 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2k2rA2 ASN 127 H -0.08 0.04 -0.60 -0.55 8.53 7.34 2k2rA2 ASN 127 HA -0.04 0.14 0.78 -0.75 4.76 4.88 2k2rA2 ASN 127 HB2 -0.06 0.01 -0.00 -0.04 2.88 2.80 2k2rA2 ASN 127 HB3 -0.05 -0.02 -0.08 -0.04 2.79 2.60 2k2rA2 ASN 127 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 2k2rA2 ASN 127 HD22 -0.03 -0.01 -0.01 -0.04 7.74 7.65 2k2rA2 VAL 128 H -0.10 -0.05 -0.20 -0.55 8.24 7.33 2k2rA2 VAL 128 HA -0.09 0.07 0.83 -0.75 4.13 4.18 2k2rA2 VAL 128 HB -0.32 0.28 0.30 -0.04 2.12 2.34 2k2rA2 VAL 128 HG13 -0.30 -0.04 -0.07 -0.04 0.97 0.52 2k2rA2 VAL 128 HG23 -0.13 -0.03 -0.03 -0.04 0.95 0.73 2k2rA2 GLU 129 H -0.05 0.12 0.06 -0.55 8.60 8.19 2k2rA2 GLU 129 HA 0.08 0.14 0.23 -0.75 4.29 3.98 2k2rA2 GLU 129 HB2 0.02 0.07 0.09 -0.04 2.09 2.23 2k2rA2 GLU 129 HB3 0.04 0.01 0.04 -0.04 1.99 2.04 2k2rA2 GLU 129 HG2 -0.01 0.05 -0.02 -0.04 2.34 2.32 2k2rA2 GLU 129 HG3 -0.02 -0.02 0.11 -0.04 2.34 2.37