============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 15 0.840 -10.419 6.405 -5.969 -99.200 -91.000 HIS 26 0.900 14.453 9.395 1.623 -99.200 -91.000 TYR 30 0.840 2.913 19.371 -2.426 -99.200 -91.000 TYR 40 0.840 6.384 13.752 6.429 -99.200 -91.000 TYR 43 0.840 11.978 3.554 -2.347 -99.200 -91.000 PHE 56 1.000 0.830 14.736 -1.538 -99.200 -91.000 PHE 76 1.000 3.654 11.726 -8.321 -99.200 -91.000 TYR 79 0.840 11.021 4.918 -11.923 -99.200 -91.000 HIS 101 0.900 1.591 -25.246 6.509 -99.200 -91.000 HIS 102 0.900 5.862 -19.606 10.381 -99.200 -91.000 HIS 103 0.900 7.168 -23.998 10.741 -99.200 -91.000 HIS 104 0.900 7.340 -27.278 4.684 -99.200 -91.000 HIS 105 0.900 6.718 -23.288 -1.284 -99.200 -91.000 HIS 106 0.900 4.807 -26.727 -1.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k75A1 SER 1 HA 0.09 -0.08 -0.34 -0.75 4.49 3.41 2k75A1 SER 1 HB2 0.03 -0.13 0.04 -0.04 3.95 3.85 2k75A1 SER 1 HB3 0.01 0.02 -0.01 -0.04 3.93 3.90 2k75A1 ASP 2 H 0.04 0.27 0.09 -0.55 8.40 8.26 2k75A1 ASP 2 HA 0.02 0.05 0.53 -0.75 4.63 4.48 2k75A1 ASP 2 HB2 0.03 0.03 0.07 -0.04 2.71 2.79 2k75A1 ASP 2 HB3 0.02 -0.00 0.10 -0.04 2.70 2.77 2k75A1 LEU 3 H 0.02 0.08 0.17 -0.55 8.37 8.09 2k75A1 LEU 3 HA 0.02 0.22 0.63 -0.75 4.35 4.47 2k75A1 LEU 3 HB2 0.01 -0.00 0.09 -0.04 1.64 1.70 2k75A1 LEU 3 HB3 0.01 -0.04 0.16 -0.04 1.64 1.73 2k75A1 LEU 3 HG 0.01 -0.02 -0.30 -0.04 1.64 1.28 2k75A1 LEU 3 HD13 0.01 0.04 -0.04 -0.04 0.93 0.90 2k75A1 LEU 3 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2k75A1 VAL 4 H 0.02 0.63 0.39 -0.55 8.24 8.74 2k75A1 VAL 4 HA 0.01 0.09 0.77 -0.75 4.13 4.25 2k75A1 VAL 4 HB 0.02 -0.07 0.03 -0.04 2.12 2.05 2k75A1 VAL 4 HG13 0.02 0.03 -0.30 -0.04 0.97 0.68 2k75A1 VAL 4 HG23 0.02 0.04 -0.13 -0.04 0.95 0.84 2k75A1 LYS 5 H 0.01 0.13 0.12 -0.55 8.42 8.12 2k75A1 LYS 5 HA 0.01 0.13 0.59 -0.75 4.32 4.31 2k75A1 LYS 5 HB2 0.01 -0.01 0.06 -0.04 1.87 1.88 2k75A1 LYS 5 HB3 0.01 -0.12 0.13 -0.04 1.79 1.77 2k75A1 LYS 5 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 2k75A1 LYS 5 HG3 0.01 0.06 0.02 -0.04 1.46 1.51 2k75A1 LYS 5 HD2 0.01 -0.10 0.05 -0.04 1.69 1.61 2k75A1 LYS 5 HD3 0.01 0.06 -0.11 -0.04 1.68 1.60 2k75A1 LYS 5 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 2k75A1 LYS 5 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 2k75A1 ILE 6 H 0.01 0.11 0.16 -0.55 8.25 7.98 2k75A1 ILE 6 HA 0.02 0.18 0.31 -0.75 4.18 3.93 2k75A1 ILE 6 HB 0.02 -0.19 0.03 -0.04 1.89 1.71 2k75A1 ILE 6 HG12 0.02 0.07 -0.10 -0.04 1.49 1.44 2k75A1 ILE 6 HG13 0.01 -0.04 0.03 -0.04 1.21 1.17 2k75A1 ILE 6 HG23 0.02 0.03 -0.31 -0.04 0.93 0.64 2k75A1 ILE 6 HD13 0.02 0.01 -0.16 -0.04 0.88 0.71 2k75A1 ARG 7 H 0.01 -0.01 -0.11 -0.55 8.46 7.80 2k75A1 ARG 7 HA 0.02 0.15 0.39 -0.75 4.34 4.14 2k75A1 ARG 7 HB2 0.01 -0.07 0.06 -0.04 1.90 1.87 2k75A1 ARG 7 HB3 0.01 -0.02 -0.03 -0.04 1.80 1.72 2k75A1 ARG 7 HG2 0.01 0.05 -0.05 -0.04 1.67 1.64 2k75A1 ARG 7 HG3 0.02 0.03 0.08 -0.04 1.67 1.76 2k75A1 ARG 7 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 2k75A1 ARG 7 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 2k75A1 ASP 8 H 0.01 0.03 -0.82 -0.55 8.40 7.07 2k75A1 ASP 8 HA 0.01 0.11 0.46 -0.75 4.63 4.46 2k75A1 ASP 8 HB2 0.01 0.11 0.01 -0.04 2.71 2.81 2k75A1 ASP 8 HB3 0.01 0.02 0.07 -0.04 2.70 2.76 2k75A1 VAL 9 H 0.01 0.28 -0.62 -0.55 8.24 7.36 2k75A1 VAL 9 HA 0.01 0.02 0.36 -0.75 4.13 3.77 2k75A1 VAL 9 HB 0.02 0.07 0.06 -0.04 2.12 2.22 2k75A1 VAL 9 HG13 0.02 -0.03 -0.24 -0.04 0.97 0.67 2k75A1 VAL 9 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.87 2k75A1 SER 10 H 0.00 0.30 0.18 -0.55 8.46 8.39 2k75A1 SER 10 HA -0.00 0.10 0.47 -0.75 4.49 4.29 2k75A1 SER 10 HB2 -0.01 -0.17 0.08 -0.04 3.95 3.81 2k75A1 SER 10 HB3 0.00 0.22 -0.18 -0.04 3.93 3.93 2k75A1 LEU 11 H -0.02 0.18 0.08 -0.55 8.37 8.07 2k75A1 LEU 11 HA -0.04 0.16 0.31 -0.75 4.35 4.02 2k75A1 LEU 11 HB2 -0.03 -0.02 0.04 -0.04 1.64 1.59 2k75A1 LEU 11 HB3 -0.04 0.05 0.02 -0.04 1.64 1.63 2k75A1 LEU 11 HG -0.03 -0.05 -0.03 -0.04 1.64 1.49 2k75A1 LEU 11 HD13 -0.04 0.00 -0.03 -0.04 0.93 0.82 2k75A1 LEU 11 HD23 -0.05 0.01 -0.12 -0.04 0.89 0.68 2k75A1 SER 12 H -0.01 -0.00 -0.38 -0.55 8.46 7.51 2k75A1 SER 12 HA -0.01 0.05 0.35 -0.75 4.49 4.12 2k75A1 SER 12 HB2 -0.01 -0.06 0.04 -0.04 3.95 3.89 2k75A1 SER 12 HB3 -0.00 0.06 -0.09 -0.04 3.93 3.85 2k75A1 THR 13 H -0.02 0.25 -0.77 -0.55 8.28 7.19 2k75A1 THR 13 HA 0.00 0.16 0.83 -0.75 4.39 4.63 2k75A1 THR 13 HB 0.02 0.10 0.02 -0.04 4.32 4.42 2k75A1 THR 13 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 2k75A1 PRO 14 HA -0.19 0.01 0.43 -0.51 4.44 4.19 2k75A1 PRO 14 HB2 -0.52 0.00 0.06 -0.04 2.28 1.78 2k75A1 PRO 14 HB3 -0.34 -0.01 0.13 -0.04 2.02 1.75 2k75A1 PRO 14 HG2 -0.06 -0.01 0.08 -0.04 2.03 2.00 2k75A1 PRO 14 HG3 -0.09 0.08 0.09 -0.04 2.03 2.06 2k75A1 PRO 14 HD2 -0.01 0.08 0.16 -0.04 3.68 3.86 2k75A1 PRO 14 HD3 -0.04 0.27 -0.40 -0.04 3.65 3.44 2k75A1 TYR 15 H -0.01 0.10 -0.20 -0.55 8.29 7.64 2k75A1 TYR 15 HA 0.02 0.42 0.91 -0.75 4.56 5.15 2k75A1 TYR 15 HB2 0.01 0.01 0.12 -0.04 3.06 3.16 2k75A1 TYR 15 HB3 0.01 -0.05 0.00 -0.04 2.98 2.91 2k75A1 TYR 15 HD2 0.01 0.07 -0.08 -0.04 7.15 7.11 2k75A1 TYR 15 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2k75A1 VAL 16 H 0.12 0.49 0.21 -0.55 8.24 8.51 2k75A1 VAL 16 HA 0.07 0.15 0.63 -0.75 4.13 4.22 2k75A1 VAL 16 HB 0.03 -0.01 -0.06 -0.04 2.12 2.05 2k75A1 VAL 16 HG13 0.03 0.04 -0.27 -0.04 0.97 0.72 2k75A1 VAL 16 HG23 0.03 -0.01 -0.24 -0.04 0.95 0.69 2k75A1 SER 17 H 0.04 0.62 0.12 -0.55 8.46 8.69 2k75A1 SER 17 HA 0.04 0.20 1.03 -0.75 4.49 5.00 2k75A1 SER 17 HB2 0.03 -0.07 0.01 -0.04 3.95 3.89 2k75A1 SER 17 HB3 0.02 -0.01 -0.21 -0.04 3.93 3.69 2k75A1 VAL 18 H 0.02 0.50 0.33 -0.55 8.24 8.54 2k75A1 VAL 18 HA 0.01 0.21 0.87 -0.75 4.13 4.47 2k75A1 VAL 18 HB 0.01 -0.06 -0.01 -0.04 2.12 2.01 2k75A1 VAL 18 HG13 0.02 0.06 -0.35 -0.04 0.97 0.66 2k75A1 VAL 18 HG23 0.02 -0.01 -0.14 -0.04 0.95 0.78 2k75A1 ILE 19 H 0.01 0.20 0.18 -0.55 8.25 8.10 2k75A1 ILE 19 HA 0.00 0.23 0.99 -0.75 4.18 4.64 2k75A1 ILE 19 HB 0.01 0.02 -0.13 -0.04 1.89 1.74 2k75A1 ILE 19 HG12 -0.00 -0.01 -0.19 -0.04 1.49 1.25 2k75A1 ILE 19 HG13 0.00 0.11 -0.05 -0.04 1.21 1.23 2k75A1 ILE 19 HG23 0.00 -0.02 0.02 -0.04 0.93 0.90 2k75A1 ILE 19 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.75 2k75A1 GLY 20 H 0.00 0.60 0.35 -0.55 8.43 8.84 2k75A1 GLY 20 HA2 0.00 0.02 0.44 -0.51 4.01 3.95 2k75A1 GLY 20 HA3 0.01 0.11 0.47 -0.51 4.01 4.08 2k75A1 LYS 21 H 0.00 0.45 0.32 -0.55 8.42 8.64 2k75A1 LYS 21 HA -0.00 0.37 0.86 -0.75 4.32 4.78 2k75A1 LYS 21 HB2 -0.00 0.00 -0.28 -0.04 1.87 1.55 2k75A1 LYS 21 HB3 -0.01 -0.01 -0.13 -0.04 1.79 1.61 2k75A1 LYS 21 HG2 0.00 0.07 0.19 -0.04 1.46 1.68 2k75A1 LYS 21 HG3 0.01 -0.05 -0.12 -0.04 1.46 1.26 2k75A1 LYS 21 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 2k75A1 LYS 21 HD3 -0.00 -0.01 -0.04 -0.04 1.68 1.58 2k75A1 LYS 21 HE2 -0.00 -0.07 -0.09 -0.04 2.99 2.79 2k75A1 LYS 21 HE3 -0.01 0.11 -0.04 -0.04 2.99 3.01 2k75A1 ILE 22 H -0.00 0.46 0.21 -0.55 8.25 8.37 2k75A1 ILE 22 HA 0.02 0.28 0.90 -0.75 4.18 4.63 2k75A1 ILE 22 HB -0.01 0.05 0.12 -0.04 1.89 2.01 2k75A1 ILE 22 HG12 -0.01 -0.02 -0.15 -0.04 1.49 1.26 2k75A1 ILE 22 HG13 -0.00 0.02 -0.22 -0.04 1.21 0.96 2k75A1 ILE 22 HG23 0.00 -0.02 -0.29 -0.04 0.93 0.58 2k75A1 ILE 22 HD13 -0.01 0.01 -0.18 -0.04 0.88 0.67 2k75A1 THR 23 H 0.07 0.90 0.44 -0.55 8.28 9.14 2k75A1 THR 23 HA 0.01 -0.10 0.93 -0.75 4.39 4.47 2k75A1 THR 23 HB 0.01 -0.05 0.10 -0.04 4.32 4.34 2k75A1 THR 23 HG23 0.01 0.00 -0.26 -0.04 1.22 0.94 2k75A1 GLY 24 H 0.00 0.08 0.14 -0.55 8.43 8.10 2k75A1 GLY 24 HA2 -0.06 -0.00 0.42 -0.51 4.01 3.86 2k75A1 GLY 24 HA3 0.09 0.07 0.40 -0.51 4.01 4.05 2k75A1 ILE 25 H -0.12 0.05 0.08 -0.55 8.25 7.70 2k75A1 ILE 25 HA -0.00 0.25 0.73 -0.75 4.18 4.40 2k75A1 ILE 25 HB -0.05 -0.04 0.10 -0.04 1.89 1.86 2k75A1 ILE 25 HG12 -0.04 -0.16 -0.13 -0.04 1.49 1.12 2k75A1 ILE 25 HG13 -0.04 0.11 -0.20 -0.04 1.21 1.03 2k75A1 ILE 25 HG23 0.06 0.02 -0.12 -0.04 0.93 0.85 2k75A1 ILE 25 HD13 -0.01 0.03 -0.67 -0.04 0.88 0.19 2k75A1 HIS 26 H 0.09 0.78 0.42 -0.55 8.41 9.16 2k75A1 HIS 26 HA 0.02 0.10 0.93 -0.75 4.63 4.93 2k75A1 HIS 26 HB2 -0.02 0.02 0.09 -0.04 3.26 3.31 2k75A1 HIS 26 HB3 -0.02 0.01 0.01 -0.04 3.20 3.15 2k75A1 HIS 26 HD2 0.08 0.18 -0.16 -0.04 6.97 7.02 2k75A1 HIS 26 HE1 0.02 -0.02 -0.05 -0.04 7.75 7.65 2k75A1 LYS 27 H 0.05 0.17 0.20 -0.55 8.42 8.27 2k75A1 LYS 27 HA -0.26 0.22 0.98 -0.75 4.32 4.50 2k75A1 LYS 27 HB2 -0.04 -0.01 -0.00 -0.04 1.87 1.78 2k75A1 LYS 27 HB3 -0.04 -0.02 0.12 -0.04 1.79 1.81 2k75A1 LYS 27 HG2 -0.16 0.00 -0.23 -0.04 1.46 1.03 2k75A1 LYS 27 HG3 -0.51 0.02 0.01 -0.04 1.46 0.94 2k75A1 LYS 27 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 2k75A1 LYS 27 HD3 -0.04 -0.01 -0.05 -0.04 1.68 1.54 2k75A1 LYS 27 HE2 -0.15 -0.00 -0.05 -0.04 2.99 2.74 2k75A1 LYS 27 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.89 2k75A1 LYS 28 H -0.23 0.56 0.39 -0.55 8.42 8.59 2k75A1 LYS 28 HA -0.04 0.10 0.78 -0.75 4.32 4.41 2k75A1 LYS 28 HB2 -0.06 0.02 -0.20 -0.04 1.87 1.58 2k75A1 LYS 28 HB3 -0.10 0.03 -0.03 -0.04 1.79 1.65 2k75A1 LYS 28 HG2 0.01 0.09 -0.07 -0.04 1.46 1.46 2k75A1 LYS 28 HG3 -0.01 -0.02 0.14 -0.04 1.46 1.53 2k75A1 LYS 28 HD2 -0.06 -0.01 -0.05 -0.04 1.69 1.54 2k75A1 LYS 28 HD3 -0.08 -0.02 -0.10 -0.04 1.68 1.44 2k75A1 LYS 28 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2k75A1 LYS 28 HE3 0.02 0.08 -0.01 -0.04 2.99 3.04 2k75A1 GLU 29 H 0.01 0.19 0.19 -0.55 8.60 8.45 2k75A1 GLU 29 HA 0.11 0.28 1.02 -0.75 4.29 4.94 2k75A1 GLU 29 HB2 0.01 -0.02 0.05 -0.04 2.09 2.09 2k75A1 GLU 29 HB3 -0.01 0.00 -0.04 -0.04 1.99 1.90 2k75A1 GLU 29 HG2 -0.02 0.03 -0.14 -0.04 2.34 2.16 2k75A1 GLU 29 HG3 -0.03 -0.08 -0.39 -0.04 2.34 1.80 2k75A1 TYR 30 H 0.06 0.51 0.31 -0.55 8.29 8.63 2k75A1 TYR 30 HA 0.02 0.13 0.73 -0.75 4.56 4.68 2k75A1 TYR 30 HB2 0.06 -0.01 0.03 -0.04 3.06 3.10 2k75A1 TYR 30 HB3 0.05 0.04 -0.23 -0.04 2.98 2.80 2k75A1 TYR 30 HD2 0.06 0.02 -0.16 -0.04 7.15 7.03 2k75A1 TYR 30 HE2 0.13 -0.00 -0.28 -0.04 6.85 6.66 2k75A1 GLU 31 H 0.09 0.17 0.10 -0.55 8.60 8.41 2k75A1 GLU 31 HA -0.14 0.11 0.46 -0.75 4.29 3.96 2k75A1 GLU 31 HB2 0.02 0.01 0.14 -0.04 2.09 2.22 2k75A1 GLU 31 HB3 -0.02 -0.05 -0.11 -0.04 1.99 1.76 2k75A1 GLU 31 HG2 -0.03 0.04 -0.16 -0.04 2.34 2.14 2k75A1 GLU 31 HG3 -0.00 -0.04 -0.10 -0.04 2.34 2.16 2k75A1 SER 32 H -0.23 0.86 0.20 -0.55 8.46 8.74 2k75A1 SER 32 HA 0.02 0.11 0.89 -0.75 4.49 4.75 2k75A1 SER 32 HB2 -0.35 -0.00 -0.04 -0.04 3.95 3.52 2k75A1 SER 32 HB3 -0.15 0.09 0.17 -0.04 3.93 3.99 2k75A1 ASP 33 H 0.01 0.23 0.11 -0.55 8.40 8.20 2k75A1 ASP 33 HA -0.00 0.05 0.31 -0.75 4.63 4.22 2k75A1 ASP 33 HB2 -0.01 -0.03 -0.08 -0.04 2.71 2.56 2k75A1 ASP 33 HB3 -0.02 0.18 0.05 -0.04 2.70 2.87 2k75A1 GLY 34 H -0.02 0.03 -0.58 -0.55 8.43 7.31 2k75A1 GLY 34 HA2 -0.02 -0.03 0.18 -0.51 4.01 3.63 2k75A1 GLY 34 HA3 -0.02 0.16 0.54 -0.51 4.01 4.19 2k75A1 THR 35 H -0.06 0.49 -0.53 -0.55 8.28 7.63 2k75A1 THR 35 HA -0.05 0.11 0.89 -0.75 4.39 4.58 2k75A1 THR 35 HB -0.06 0.10 0.10 -0.04 4.32 4.42 2k75A1 THR 35 HG23 -0.05 0.02 -0.08 -0.04 1.22 1.07 2k75A1 THR 36 H -0.07 0.16 0.12 -0.55 8.28 7.94 2k75A1 THR 36 HA -0.19 0.16 0.56 -0.75 4.39 4.16 2k75A1 THR 36 HB -0.06 0.00 0.10 -0.04 4.32 4.33 2k75A1 THR 36 HG23 -0.06 -0.00 -0.16 -0.04 1.22 0.95 2k75A1 LYS 37 H -0.45 0.56 0.43 -0.55 8.42 8.41 2k75A1 LYS 37 HA -0.07 0.12 0.90 -0.75 4.32 4.51 2k75A1 LYS 37 HB2 -0.71 -0.03 0.08 -0.04 1.87 1.18 2k75A1 LYS 37 HB3 0.07 0.02 0.03 -0.04 1.79 1.87 2k75A1 LYS 37 HG2 -0.18 0.06 -0.65 -0.04 1.46 0.64 2k75A1 LYS 37 HG3 -0.13 -0.04 -0.06 -0.04 1.46 1.20 2k75A1 LYS 37 HD2 0.03 -0.03 0.01 -0.04 1.69 1.65 2k75A1 LYS 37 HD3 -0.02 0.05 0.08 -0.04 1.68 1.75 2k75A1 LYS 37 HE2 -0.04 0.02 -0.10 -0.04 2.99 2.83 2k75A1 LYS 37 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.86 2k75A1 SER 38 H 0.04 0.14 0.19 -0.55 8.46 8.29 2k75A1 SER 38 HA 0.01 0.19 0.83 -0.75 4.49 4.76 2k75A1 SER 38 HB2 0.02 -0.02 0.16 -0.04 3.95 4.07 2k75A1 SER 38 HB3 -0.20 0.04 -0.01 -0.04 3.93 3.72 2k75A1 VAL 39 H -0.12 0.68 0.43 -0.55 8.24 8.68 2k75A1 VAL 39 HA -0.15 0.17 1.02 -0.75 4.13 4.43 2k75A1 VAL 39 HB -0.07 -0.03 -0.22 -0.04 2.12 1.75 2k75A1 VAL 39 HG13 -0.23 0.03 -0.13 -0.04 0.97 0.61 2k75A1 VAL 39 HG23 -1.22 -0.00 -0.26 -0.04 0.95 -0.57 2k75A1 TYR 40 H -0.02 0.76 0.37 -0.55 8.29 8.85 2k75A1 TYR 40 HA -0.07 0.28 1.06 -0.75 4.56 5.07 2k75A1 TYR 40 HB2 -0.09 0.06 0.17 -0.04 3.06 3.15 2k75A1 TYR 40 HB3 -0.06 -0.02 0.04 -0.04 2.98 2.89 2k75A1 TYR 40 HD2 -0.04 0.10 -0.14 -0.04 7.15 7.02 2k75A1 TYR 40 HE2 -0.01 0.04 -0.17 -0.04 6.85 6.67 2k75A1 GLN 41 H 0.02 0.74 0.45 -0.55 8.47 9.14 2k75A1 GLN 41 HA -0.12 0.32 1.08 -0.75 4.36 4.88 2k75A1 GLN 41 HB2 -0.05 -0.05 0.07 -0.04 2.15 2.07 2k75A1 GLN 41 HB3 -0.16 0.02 0.10 -0.04 2.02 1.94 2k75A1 GLN 41 HG2 -0.27 0.07 -0.02 -0.04 2.40 2.13 2k75A1 GLN 41 HG3 -0.22 -0.05 -0.42 -0.04 2.39 1.66 2k75A1 GLN 41 HE21 -0.35 0.02 -0.12 -0.04 6.97 6.48 2k75A1 GLN 41 HE22 -0.24 -0.03 -0.10 -0.04 7.69 7.27 2k75A1 GLY 42 H -0.15 0.46 0.39 -0.55 8.43 8.59 2k75A1 GLY 42 HA2 0.16 0.16 0.59 -0.51 4.01 4.41 2k75A1 GLY 42 HA3 0.04 0.05 0.43 -0.51 4.01 4.03 2k75A1 TYR 43 H 0.22 0.64 0.39 -0.55 8.29 9.00 2k75A1 TYR 43 HA -0.01 0.23 1.03 -0.75 4.56 5.06 2k75A1 TYR 43 HB2 0.00 -0.01 0.11 -0.04 3.06 3.12 2k75A1 TYR 43 HB3 -0.01 0.00 -0.02 -0.04 2.98 2.91 2k75A1 TYR 43 HD2 0.01 0.03 -0.10 -0.04 7.15 7.05 2k75A1 TYR 43 HE2 -0.08 0.00 -0.08 -0.04 6.85 6.65 2k75A1 ILE 44 H 0.06 0.55 0.35 -0.55 8.25 8.67 2k75A1 ILE 44 HA 0.04 0.37 1.06 -0.75 4.18 4.89 2k75A1 ILE 44 HB 0.00 -0.02 -0.20 -0.04 1.89 1.63 2k75A1 ILE 44 HG12 0.01 -0.01 -0.28 -0.04 1.49 1.17 2k75A1 ILE 44 HG13 0.01 0.10 -0.38 -0.04 1.21 0.91 2k75A1 ILE 44 HG23 0.01 0.04 -0.05 -0.04 0.93 0.89 2k75A1 ILE 44 HD13 0.00 -0.01 -0.28 -0.04 0.88 0.56 2k75A1 GLU 45 H 0.03 0.48 0.34 -0.55 8.60 8.91 2k75A1 GLU 45 HA 0.03 0.26 1.08 -0.75 4.29 4.90 2k75A1 GLU 45 HB2 0.01 0.09 0.07 -0.04 2.09 2.22 2k75A1 GLU 45 HB3 0.03 -0.05 -0.12 -0.04 1.99 1.82 2k75A1 GLU 45 HG2 0.02 0.05 0.10 -0.04 2.34 2.47 2k75A1 GLU 45 HG3 0.01 -0.00 -0.12 -0.04 2.34 2.18 2k75A1 ASP 46 H 0.01 0.44 0.22 -0.55 8.40 8.52 2k75A1 ASP 46 HA 0.00 0.18 0.77 -0.75 4.63 4.82 2k75A1 ASP 46 HB2 0.01 0.12 -0.04 -0.04 2.71 2.75 2k75A1 ASP 46 HB3 0.01 -0.23 0.21 -0.04 2.70 2.65 2k75A1 ASP 47 H 0.00 0.17 0.20 -0.55 8.40 8.22 2k75A1 ASP 47 HA -0.00 0.17 0.56 -0.75 4.63 4.60 2k75A1 ASP 47 HB2 0.00 -0.05 0.12 -0.04 2.71 2.74 2k75A1 ASP 47 HB3 0.00 0.05 0.15 -0.04 2.70 2.86 2k75A1 THR 48 H 0.00 -0.12 -0.35 -0.55 8.28 7.27 2k75A1 THR 48 HA -0.00 0.25 0.83 -0.75 4.39 4.71 2k75A1 THR 48 HB 0.01 0.06 0.10 -0.04 4.32 4.44 2k75A1 THR 48 HG23 0.00 0.02 -0.02 -0.04 1.22 1.19 2k75A1 ALA 49 H 0.01 -0.07 0.08 -0.55 8.40 7.88 2k75A1 ALA 49 HA 0.01 0.28 0.78 -0.75 4.34 4.66 2k75A1 ALA 49 HB3 0.02 0.03 0.08 -0.04 1.41 1.49 2k75A1 ARG 50 H 0.03 0.24 0.22 -0.55 8.46 8.40 2k75A1 ARG 50 HA 0.04 0.26 0.98 -0.75 4.34 4.87 2k75A1 ARG 50 HB2 0.10 0.05 0.02 -0.04 1.90 2.03 2k75A1 ARG 50 HB3 0.04 -0.02 -0.15 -0.04 1.80 1.63 2k75A1 ARG 50 HG2 0.03 -0.09 0.04 -0.04 1.67 1.61 2k75A1 ARG 50 HG3 0.08 0.02 -0.16 -0.04 1.67 1.58 2k75A1 ARG 50 HD2 0.00 0.01 -0.09 -0.04 3.22 3.09 2k75A1 ARG 50 HD3 -0.02 -0.00 -0.05 -0.04 3.22 3.11 2k75A1 ILE 51 H 0.06 0.52 0.38 -0.55 8.25 8.66 2k75A1 ILE 51 HA 0.05 0.13 0.76 -0.75 4.18 4.37 2k75A1 ILE 51 HB 0.03 -0.00 -0.21 -0.04 1.89 1.66 2k75A1 ILE 51 HG12 0.00 0.17 0.14 -0.04 1.49 1.77 2k75A1 ILE 51 HG13 0.04 0.00 0.21 -0.04 1.21 1.42 2k75A1 ILE 51 HG23 0.01 0.02 -0.14 -0.04 0.93 0.77 2k75A1 ILE 51 HD13 0.03 -0.02 -0.21 -0.04 0.88 0.64 2k75A1 ARG 52 H -0.04 0.23 0.25 -0.55 8.46 8.34 2k75A1 ARG 52 HA -0.47 0.19 0.79 -0.75 4.34 4.09 2k75A1 ARG 52 HB2 -0.11 0.08 0.13 -0.04 1.90 1.95 2k75A1 ARG 52 HB3 -0.30 0.03 0.07 -0.04 1.80 1.56 2k75A1 ARG 52 HG2 -0.91 0.02 0.01 -0.04 1.67 0.75 2k75A1 ARG 52 HG3 -0.16 -0.07 0.05 -0.04 1.67 1.46 2k75A1 ARG 52 HD2 -0.18 -0.02 -0.02 -0.04 3.22 2.96 2k75A1 ARG 52 HD3 -0.12 0.04 -0.02 -0.04 3.22 3.08 2k75A1 ILE 53 H -0.26 0.57 0.45 -0.55 8.25 8.46 2k75A1 ILE 53 HA -0.08 0.12 0.93 -0.75 4.18 4.40 2k75A1 ILE 53 HB -0.05 0.03 -0.00 -0.04 1.89 1.82 2k75A1 ILE 53 HG12 -0.10 0.11 -0.25 -0.04 1.49 1.22 2k75A1 ILE 53 HG13 -0.09 -0.08 -0.18 -0.04 1.21 0.82 2k75A1 ILE 53 HG23 -0.04 0.01 -0.25 -0.04 0.93 0.61 2k75A1 ILE 53 HD13 -0.03 -0.01 -0.27 -0.04 0.88 0.53 2k75A1 SER 54 H -0.09 0.66 0.31 -0.55 8.46 8.79 2k75A1 SER 54 HA -0.24 0.30 0.96 -0.75 4.49 4.76 2k75A1 SER 54 HB2 -0.25 -0.05 -0.00 -0.04 3.95 3.61 2k75A1 SER 54 HB3 -0.57 -0.00 -0.10 -0.04 3.93 3.22 2k75A1 SER 55 H -0.20 0.86 0.34 -0.55 8.46 8.92 2k75A1 SER 55 HA -0.05 0.14 1.04 -0.75 4.49 4.87 2k75A1 SER 55 HB2 -0.03 -0.06 -0.09 -0.04 3.95 3.74 2k75A1 SER 55 HB3 0.01 -0.01 0.10 -0.04 3.93 3.99 2k75A1 PHE 56 H 0.17 0.55 0.27 -0.55 8.34 8.78 2k75A1 PHE 56 HA 0.10 0.14 0.93 -0.75 4.62 5.04 2k75A1 PHE 56 HB2 0.06 0.01 0.22 -0.04 3.15 3.41 2k75A1 PHE 56 HB3 0.11 0.00 0.02 -0.04 3.06 3.16 2k75A1 PHE 56 HD2 0.11 0.07 -0.14 -0.04 7.28 7.28 2k75A1 PHE 56 HE2 -0.60 -0.00 -0.16 -0.04 7.38 6.58 2k75A1 PHE 56 HZ -0.32 -0.01 -0.15 -0.04 7.32 6.81 2k75A1 GLY 57 H 0.23 0.48 0.22 -0.55 8.43 8.82 2k75A1 GLY 57 HA2 0.18 -0.02 0.40 -0.51 4.01 4.06 2k75A1 GLY 57 HA3 0.15 0.07 0.51 -0.51 4.01 4.24 2k75A1 LYS 58 H 0.12 0.50 -0.57 -0.55 8.42 7.91 2k75A1 LYS 58 HA 0.00 0.01 0.45 -0.75 4.32 4.02 2k75A1 LYS 58 HB2 0.03 -0.03 -0.04 -0.04 1.87 1.79 2k75A1 LYS 58 HB3 -0.01 0.05 -0.07 -0.04 1.79 1.72 2k75A1 LYS 58 HG2 0.02 -0.02 -0.00 -0.04 1.46 1.41 2k75A1 LYS 58 HG3 0.06 0.05 0.01 -0.04 1.46 1.55 2k75A1 LYS 58 HD2 0.04 0.03 -0.09 -0.04 1.69 1.64 2k75A1 LYS 58 HD3 0.02 -0.04 -0.05 -0.04 1.68 1.57 2k75A1 LYS 58 HE2 0.03 0.08 -0.01 -0.04 2.99 3.05 2k75A1 LYS 58 HE3 0.02 -0.05 0.01 -0.04 2.99 2.93 2k75A1 GLN 59 H -0.14 0.09 0.13 -0.55 8.47 8.01 2k75A1 GLN 59 HA -1.04 0.09 0.56 -0.75 4.36 3.22 2k75A1 GLN 59 HB2 -0.43 0.04 0.03 -0.04 2.15 1.74 2k75A1 GLN 59 HB3 -0.23 -0.03 0.02 -0.04 2.02 1.74 2k75A1 GLN 59 HG2 -0.29 0.11 -0.22 -0.04 2.40 1.95 2k75A1 GLN 59 HG3 -0.79 -0.06 0.06 -0.04 2.39 1.56 2k75A1 GLN 59 HE21 -0.12 0.08 -0.02 -0.04 6.97 6.87 2k75A1 GLN 59 HE22 -0.06 -0.03 -0.03 -0.04 7.69 7.53 2k75A1 LEU 60 H -0.45 0.15 0.09 -0.55 8.37 7.61 2k75A1 LEU 60 HA -0.11 0.17 0.75 -0.75 4.35 4.40 2k75A1 LEU 60 HB2 -0.07 -0.03 -0.13 -0.04 1.64 1.37 2k75A1 LEU 60 HB3 -0.05 0.03 -0.12 -0.04 1.64 1.45 2k75A1 LEU 60 HG -0.10 0.00 -0.36 -0.04 1.64 1.14 2k75A1 LEU 60 HD13 -0.02 -0.00 -0.27 -0.04 0.93 0.59 2k75A1 LEU 60 HD23 -0.05 0.05 -0.27 -0.04 0.89 0.58 2k75A1 GLN 61 H -0.06 0.18 0.07 -0.55 8.47 8.12 2k75A1 GLN 61 HA -0.06 0.13 0.84 -0.75 4.36 4.52 2k75A1 GLN 61 HB2 -0.04 -0.02 0.04 -0.04 2.15 2.09 2k75A1 GLN 61 HB3 -0.04 0.09 -0.03 -0.04 2.02 2.00 2k75A1 GLN 61 HG2 -0.04 0.02 -0.07 -0.04 2.40 2.26 2k75A1 GLN 61 HG3 -0.05 0.02 -0.05 -0.04 2.39 2.26 2k75A1 GLN 61 HE21 -0.09 0.02 -0.23 -0.04 6.97 6.63 2k75A1 GLN 61 HE22 -0.13 -0.00 -0.44 -0.04 7.69 7.08 2k75A1 ASP 62 H -0.04 0.12 0.11 -0.55 8.40 8.05 2k75A1 ASP 62 HA -0.02 0.05 0.42 -0.75 4.63 4.34 2k75A1 ASP 62 HB2 -0.03 -0.03 0.14 -0.04 2.71 2.75 2k75A1 ASP 62 HB3 -0.02 0.04 0.13 -0.04 2.70 2.80 2k75A1 SER 63 H -0.01 0.40 0.50 -0.55 8.46 8.81 2k75A1 SER 63 HA -0.01 -0.01 0.23 -0.75 4.49 3.94 2k75A1 SER 63 HB2 -0.01 -0.02 0.12 -0.04 3.95 3.99 2k75A1 SER 63 HB3 -0.01 -0.11 -0.16 -0.04 3.93 3.60 2k75A1 ASP 64 H -0.02 0.35 -0.48 -0.55 8.40 7.71 2k75A1 ASP 64 HA -0.02 0.09 0.64 -0.75 4.63 4.59 2k75A1 ASP 64 HB2 -0.02 -0.00 -0.05 -0.04 2.71 2.59 2k75A1 ASP 64 HB3 -0.03 -0.02 -0.16 -0.04 2.70 2.46 2k75A1 VAL 65 H -0.01 0.18 0.19 -0.55 8.24 8.05 2k75A1 VAL 65 HA -0.01 0.22 0.67 -0.75 4.13 4.26 2k75A1 VAL 65 HB -0.01 0.00 0.03 -0.04 2.12 2.10 2k75A1 VAL 65 HG13 -0.01 0.00 -0.07 -0.04 0.97 0.85 2k75A1 VAL 65 HG23 -0.01 0.00 0.20 -0.04 0.95 1.10 2k75A1 VAL 66 H -0.01 0.65 0.47 -0.55 8.24 8.81 2k75A1 VAL 66 HA -0.01 0.10 0.89 -0.75 4.13 4.36 2k75A1 VAL 66 HB -0.01 -0.01 -0.09 -0.04 2.12 1.97 2k75A1 VAL 66 HG13 -0.02 0.01 -0.36 -0.04 0.97 0.56 2k75A1 VAL 66 HG23 -0.01 0.01 -0.13 -0.04 0.95 0.78 2k75A1 ARG 67 H -0.00 0.65 0.30 -0.55 8.46 8.86 2k75A1 ARG 67 HA 0.00 0.17 1.12 -0.75 4.34 4.89 2k75A1 ARG 67 HB2 0.00 -0.03 -0.01 -0.04 1.90 1.82 2k75A1 ARG 67 HB3 0.00 -0.03 0.16 -0.04 1.80 1.90 2k75A1 ARG 67 HG2 0.01 0.00 -0.29 -0.04 1.67 1.35 2k75A1 ARG 67 HG3 0.01 0.10 -0.03 -0.04 1.67 1.70 2k75A1 ARG 67 HD2 0.01 -0.01 -0.12 -0.04 3.22 3.06 2k75A1 ARG 67 HD3 0.00 -0.02 -0.08 -0.04 3.22 3.09 2k75A1 ILE 68 H 0.01 0.61 0.34 -0.55 8.25 8.67 2k75A1 ILE 68 HA 0.02 0.24 1.01 -0.75 4.18 4.69 2k75A1 ILE 68 HB 0.02 -0.07 0.11 -0.04 1.89 1.92 2k75A1 ILE 68 HG12 0.01 0.03 -0.17 -0.04 1.49 1.32 2k75A1 ILE 68 HG13 0.01 -0.05 -0.29 -0.04 1.21 0.84 2k75A1 ILE 68 HG23 0.03 0.01 -0.17 -0.04 0.93 0.76 2k75A1 ILE 68 HD13 0.00 -0.01 -0.16 -0.04 0.88 0.67 2k75A1 ASP 69 H 0.02 0.67 0.37 -0.55 8.40 8.91 2k75A1 ASP 69 HA 0.03 0.11 0.94 -0.75 4.63 4.96 2k75A1 ASP 69 HB2 0.02 0.01 0.13 -0.04 2.71 2.82 2k75A1 ASP 69 HB3 0.01 0.03 0.02 -0.04 2.70 2.72 2k75A1 ASN 70 H 0.05 0.20 0.05 -0.55 8.53 8.29 2k75A1 ASN 70 HA 0.11 0.03 0.30 -0.75 4.76 4.44 2k75A1 ASN 70 HB2 0.00 -0.04 -0.13 -0.04 2.88 2.67 2k75A1 ASN 70 HB3 0.04 0.09 0.24 -0.04 2.79 3.12 2k75A1 ASN 70 HD21 -0.01 0.13 -0.10 -0.04 7.03 7.01 2k75A1 ASN 70 HD22 -0.12 -0.05 -0.02 -0.04 7.74 7.51 2k75A1 ALA 71 H 0.09 0.48 -0.00 -0.55 8.40 8.42 2k75A1 ALA 71 HA 0.09 0.05 0.46 -0.75 4.34 4.18 2k75A1 ALA 71 HB3 0.05 -0.03 -0.08 -0.04 1.41 1.30 2k75A1 ARG 72 H 0.08 0.38 0.31 -0.55 8.46 8.68 2k75A1 ARG 72 HA -0.08 0.46 1.03 -0.75 4.34 4.99 2k75A1 ARG 72 HB2 0.08 -0.01 0.13 -0.04 1.90 2.06 2k75A1 ARG 72 HB3 0.07 -0.09 0.22 -0.04 1.80 1.95 2k75A1 ARG 72 HG2 -0.05 0.09 -0.14 -0.04 1.67 1.53 2k75A1 ARG 72 HG3 -0.21 0.07 0.10 -0.04 1.67 1.59 2k75A1 ARG 72 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.13 2k75A1 ARG 72 HD3 0.04 -0.03 0.01 -0.04 3.22 3.20 2k75A1 VAL 73 H -0.09 0.50 0.31 -0.55 8.24 8.41 2k75A1 VAL 73 HA 0.02 0.19 0.76 -0.75 4.13 4.35 2k75A1 VAL 73 HB -0.05 0.01 0.05 -0.04 2.12 2.08 2k75A1 VAL 73 HG13 -0.01 -0.05 -0.31 -0.04 0.97 0.57 2k75A1 VAL 73 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.83 2k75A1 ALA 74 H 0.06 0.57 0.38 -0.55 8.40 8.86 2k75A1 ALA 74 HA -0.07 0.11 0.67 -0.75 4.34 4.30 2k75A1 ALA 74 HB3 0.01 0.02 -0.11 -0.04 1.41 1.28 2k75A1 GLN 75 H -0.22 0.17 0.08 -0.55 8.47 7.96 2k75A1 GLN 75 HA -0.01 0.30 0.74 -0.75 4.36 4.63 2k75A1 GLN 75 HB2 -0.14 -0.01 0.10 -0.04 2.15 2.07 2k75A1 GLN 75 HB3 -0.10 -0.07 -0.15 -0.04 2.02 1.66 2k75A1 GLN 75 HG2 -0.03 0.04 -0.29 -0.04 2.40 2.08 2k75A1 GLN 75 HG3 -0.05 -0.04 -0.29 -0.04 2.39 1.97 2k75A1 GLN 75 HE21 -0.04 -0.02 -0.10 -0.04 6.97 6.78 2k75A1 GLN 75 HE22 -0.05 0.01 -0.06 -0.04 7.69 7.56 2k75A1 PHE 76 H 0.17 0.96 0.23 -0.55 8.34 9.15 2k75A1 PHE 76 HA 0.01 0.10 0.89 -0.75 4.62 4.87 2k75A1 PHE 76 HB2 0.02 0.09 0.02 -0.04 3.15 3.24 2k75A1 PHE 76 HB3 0.02 0.00 -0.08 -0.04 3.06 2.96 2k75A1 PHE 76 HD2 0.00 0.02 -0.17 -0.04 7.28 7.09 2k75A1 PHE 76 HE2 0.01 0.01 -0.15 -0.04 7.38 7.21 2k75A1 PHE 76 HZ 0.04 -0.00 -0.12 -0.04 7.32 7.20 2k75A1 ASN 77 H 0.10 0.21 0.12 -0.55 8.53 8.41 2k75A1 ASN 77 HA 0.07 0.04 0.30 -0.75 4.76 4.41 2k75A1 ASN 77 HB2 0.30 0.19 -0.16 -0.04 2.88 3.17 2k75A1 ASN 77 HB3 0.23 0.02 0.19 -0.04 2.79 3.19 2k75A1 ASN 77 HD21 0.08 0.00 -0.06 -0.04 7.03 7.02 2k75A1 ASN 77 HD22 0.11 0.04 -0.11 -0.04 7.74 7.74 2k75A1 GLY 78 H -0.04 0.04 -0.53 -0.55 8.43 7.36 2k75A1 GLY 78 HA2 -0.14 -0.02 0.15 -0.51 4.01 3.49 2k75A1 GLY 78 HA3 -0.27 0.12 0.46 -0.51 4.01 3.81 2k75A1 TYR 79 H 0.07 0.34 -0.54 -0.55 8.29 7.60 2k75A1 TYR 79 HA 0.02 0.12 0.88 -0.75 4.56 4.83 2k75A1 TYR 79 HB2 0.05 0.15 0.08 -0.04 3.06 3.30 2k75A1 TYR 79 HB3 0.03 0.01 0.01 -0.04 2.98 3.00 2k75A1 TYR 79 HD2 0.03 -0.00 0.00 -0.04 7.15 7.14 2k75A1 TYR 79 HE2 0.02 -0.04 0.01 -0.04 6.85 6.80 2k75A1 LEU 80 H 0.14 0.14 0.15 -0.55 8.37 8.25 2k75A1 LEU 80 HA 0.07 0.19 0.65 -0.75 4.35 4.49 2k75A1 LEU 80 HB2 0.06 -0.01 0.12 -0.04 1.64 1.77 2k75A1 LEU 80 HB3 0.04 0.04 -0.07 -0.04 1.64 1.61 2k75A1 LEU 80 HG 0.01 -0.07 -0.11 -0.04 1.64 1.44 2k75A1 LEU 80 HD13 0.01 0.03 -0.02 -0.04 0.93 0.91 2k75A1 LEU 80 HD23 -0.00 0.01 -0.20 -0.04 0.89 0.66 2k75A1 SER 81 H 0.09 0.49 0.40 -0.55 8.46 8.89 2k75A1 SER 81 HA 0.03 0.17 0.67 -0.75 4.49 4.60 2k75A1 SER 81 HB2 -0.01 0.00 -0.21 -0.04 3.95 3.70 2k75A1 SER 81 HB3 0.04 0.01 -0.25 -0.04 3.93 3.69 2k75A1 LEU 82 H 0.00 0.45 0.29 -0.55 8.37 8.56 2k75A1 LEU 82 HA 0.04 0.27 0.82 -0.75 4.35 4.73 2k75A1 LEU 82 HB2 0.01 -0.06 0.09 -0.04 1.64 1.63 2k75A1 LEU 82 HB3 0.03 0.01 -0.10 -0.04 1.64 1.53 2k75A1 LEU 82 HG 0.01 -0.02 -0.14 -0.04 1.64 1.46 2k75A1 LEU 82 HD13 0.02 -0.00 -0.17 -0.04 0.93 0.73 2k75A1 LEU 82 HD23 0.02 0.03 -0.31 -0.04 0.89 0.58 2k75A1 SER 83 H 0.08 0.88 0.35 -0.55 8.46 9.22 2k75A1 SER 83 HA 0.05 0.25 0.95 -0.75 4.49 4.99 2k75A1 SER 83 HB2 0.16 0.07 0.16 -0.04 3.95 4.30 2k75A1 SER 83 HB3 0.28 -0.04 -0.05 -0.04 3.93 4.07 2k75A1 VAL 84 H 0.06 0.78 0.38 -0.55 8.24 8.91 2k75A1 VAL 84 HA 0.09 0.10 0.84 -0.75 4.13 4.40 2k75A1 VAL 84 HB 0.05 -0.09 0.24 -0.04 2.12 2.28 2k75A1 VAL 84 HG13 0.05 0.04 -0.12 -0.04 0.97 0.90 2k75A1 VAL 84 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 2k75A1 GLY 85 H 0.12 0.21 0.19 -0.55 8.43 8.41 2k75A1 GLY 85 HA2 0.19 0.16 0.70 -0.51 4.01 4.55 2k75A1 GLY 85 HA3 0.10 0.00 0.39 -0.51 4.01 3.99 2k75A1 ASP 86 H 0.07 0.14 0.20 -0.55 8.40 8.26 2k75A1 ASP 86 HA 0.06 0.16 0.51 -0.75 4.63 4.61 2k75A1 ASP 86 HB2 0.04 -0.05 0.11 -0.04 2.71 2.77 2k75A1 ASP 86 HB3 0.04 0.04 0.11 -0.04 2.70 2.84 2k75A1 SER 87 H 0.05 -0.08 -0.28 -0.55 8.46 7.61 2k75A1 SER 87 HA 0.02 0.13 0.59 -0.75 4.49 4.47 2k75A1 SER 87 HB2 0.01 0.03 0.08 -0.04 3.95 4.04 2k75A1 SER 87 HB3 0.03 -0.05 0.06 -0.04 3.93 3.92 2k75A1 SER 88 H 0.06 0.02 -0.41 -0.55 8.46 7.59 2k75A1 SER 88 HA 0.04 0.15 0.60 -0.75 4.49 4.53 2k75A1 SER 88 HB2 0.05 0.05 0.06 -0.04 3.95 4.08 2k75A1 SER 88 HB3 0.08 0.03 0.12 -0.04 3.93 4.11 2k75A1 ARG 89 H 0.03 0.42 0.25 -0.55 8.46 8.60 2k75A1 ARG 89 HA 0.02 0.16 0.87 -0.75 4.34 4.64 2k75A1 ARG 89 HB2 0.01 0.08 -0.10 -0.04 1.90 1.84 2k75A1 ARG 89 HB3 0.01 -0.07 0.06 -0.04 1.80 1.76 2k75A1 ARG 89 HG2 0.01 -0.00 -0.29 -0.04 1.67 1.35 2k75A1 ARG 89 HG3 0.01 0.03 0.03 -0.04 1.67 1.69 2k75A1 ARG 89 HD2 0.00 -0.01 -0.07 -0.04 3.22 3.10 2k75A1 ARG 89 HD3 0.00 0.02 -0.05 -0.04 3.22 3.15 2k75A1 ILE 90 H 0.01 0.22 0.15 -0.55 8.25 8.07 2k75A1 ILE 90 HA 0.01 0.33 1.05 -0.75 4.18 4.81 2k75A1 ILE 90 HB 0.00 -0.02 0.08 -0.04 1.89 1.92 2k75A1 ILE 90 HG12 0.01 0.02 -0.14 -0.04 1.49 1.33 2k75A1 ILE 90 HG13 0.02 -0.05 -0.45 -0.04 1.21 0.68 2k75A1 ILE 90 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.67 2k75A1 ILE 90 HD13 0.00 0.01 -0.13 -0.04 0.88 0.71 2k75A1 GLU 91 H 0.00 0.65 0.31 -0.55 8.60 9.02 2k75A1 GLU 91 HA -0.00 0.11 0.95 -0.75 4.29 4.60 2k75A1 GLU 91 HB2 0.00 -0.00 0.11 -0.04 2.09 2.16 2k75A1 GLU 91 HB3 -0.00 0.06 0.02 -0.04 1.99 2.03 2k75A1 GLU 91 HG2 0.00 0.04 -0.05 -0.04 2.34 2.29 2k75A1 GLU 91 HG3 0.00 -0.06 -0.44 -0.04 2.34 1.80 2k75A1 SER 92 H -0.01 0.14 0.16 -0.55 8.46 8.20 2k75A1 SER 92 HA -0.01 0.12 0.65 -0.75 4.49 4.49 2k75A1 SER 92 HB2 -0.01 0.06 0.05 -0.04 3.95 4.01 2k75A1 SER 92 HB3 -0.01 -0.00 0.09 -0.04 3.93 3.97 2k75A1 VAL 93 H -0.01 0.51 0.24 -0.55 8.24 8.43 2k75A1 VAL 93 HA -0.01 0.10 0.87 -0.75 4.13 4.33 2k75A1 VAL 93 HB -0.01 0.04 0.12 -0.04 2.12 2.23 2k75A1 VAL 93 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2k75A1 VAL 93 HG23 -0.00 0.00 -0.17 -0.04 0.95 0.73 2k75A1 ASN 94 H -0.01 0.22 0.06 -0.55 8.53 8.26 2k75A1 ASN 94 HA -0.01 0.19 0.74 -0.75 4.76 4.92 2k75A1 ASN 94 HB2 -0.01 -0.01 -0.04 -0.04 2.88 2.77 2k75A1 ASN 94 HB3 -0.01 0.01 0.00 -0.04 2.79 2.75 2k75A1 ASN 94 HD21 -0.01 -0.00 -0.00 -0.04 7.03 6.98 2k75A1 ASN 94 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.71 2k75A1 VAL 95 H -0.01 0.04 -0.08 -0.55 8.24 7.64 2k75A1 VAL 95 HA -0.01 0.13 0.87 -0.75 4.13 4.37 2k75A1 VAL 95 HB -0.00 0.08 0.01 -0.04 2.12 2.17 2k75A1 VAL 95 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.81 2k75A1 VAL 95 HG23 -0.00 -0.01 0.01 -0.04 0.95 0.90 2k75A1 ASN 96 H -0.01 0.11 0.11 -0.55 8.53 8.20 2k75A1 ASN 96 HA -0.02 0.07 0.43 -0.75 4.76 4.49 2k75A1 ASN 96 HB2 -0.01 0.02 0.09 -0.04 2.88 2.94 2k75A1 ASN 96 HB3 -0.01 -0.01 0.04 -0.04 2.79 2.77 2k75A1 ASN 96 HD21 -0.02 -0.00 0.00 -0.04 7.03 6.97 2k75A1 ASN 96 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.66 2k75A1 ILE 97 H -0.02 0.12 0.01 -0.55 8.25 7.82 2k75A1 ILE 97 HA -0.00 0.11 0.62 -0.75 4.18 4.15 2k75A1 ILE 97 HB -0.00 0.01 0.09 -0.04 1.89 1.95 2k75A1 ILE 97 HG12 -0.01 0.07 -0.07 -0.04 1.49 1.44 2k75A1 ILE 97 HG13 -0.01 0.00 0.08 -0.04 1.21 1.23 2k75A1 ILE 97 HG23 -0.00 0.01 -0.28 -0.04 0.93 0.62 2k75A1 ILE 97 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 2k75A1 PRO 98 HA -0.04 0.10 0.51 -0.51 4.44 4.50 2k75A1 PRO 98 HB2 -0.01 0.11 0.10 -0.04 2.28 2.44 2k75A1 PRO 98 HB3 -0.07 0.00 0.09 -0.04 2.02 2.00 2k75A1 PRO 98 HG2 0.01 -0.11 0.13 -0.04 2.03 2.01 2k75A1 PRO 98 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 2k75A1 PRO 98 HD2 -0.00 0.16 -0.03 -0.04 3.68 3.77 2k75A1 PRO 98 HD3 -0.02 0.00 -0.12 -0.04 3.65 3.47 2k75A1 LEU 99 H 0.02 -0.00 0.06 -0.55 8.37 7.90 2k75A1 LEU 99 HA 0.04 -0.07 0.36 -0.75 4.35 3.92 2k75A1 LEU 99 HB2 0.02 0.28 -0.05 -0.04 1.64 1.84 2k75A1 LEU 99 HB3 0.03 -0.09 0.06 -0.04 1.64 1.60 2k75A1 LEU 99 HG 0.01 -0.12 -0.60 -0.04 1.64 0.89 2k75A1 LEU 99 HD13 0.01 0.01 -0.12 -0.04 0.93 0.80 2k75A1 LEU 99 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 2k75A1 GLU 100 H 0.06 0.01 0.09 -0.55 8.60 8.22 2k75A1 GLU 100 HA 0.12 -0.04 0.35 -0.75 4.29 3.96 2k75A1 GLU 100 HB2 0.02 0.26 -0.27 -0.04 2.09 2.05 2k75A1 GLU 100 HB3 -0.01 -0.01 0.07 -0.04 1.99 1.99 2k75A1 GLU 100 HG2 0.07 -0.03 0.05 -0.04 2.34 2.38 2k75A1 GLU 100 HG3 0.04 -0.07 -0.07 -0.04 2.34 2.19 2k75A1 HIS 101 H 0.24 0.11 0.12 -0.55 8.41 8.34 2k75A1 HIS 101 HA 0.18 0.09 0.69 -0.75 4.63 4.83 2k75A1 HIS 101 HB2 0.08 -0.06 0.08 -0.04 3.26 3.32 2k75A1 HIS 101 HB3 0.05 0.02 0.09 -0.04 3.20 3.32 2k75A1 HIS 101 HD2 0.18 -0.23 0.01 -0.04 6.97 6.88 2k75A1 HIS 101 HE1 0.04 0.04 0.03 -0.04 7.75 7.81 2k75A1 HIS 102 H 0.25 0.20 0.15 -0.55 8.41 8.47 2k75A1 HIS 102 HA -0.09 0.23 0.51 -0.75 4.63 4.53 2k75A1 HIS 102 HB2 -0.06 0.01 0.08 -0.04 3.26 3.25 2k75A1 HIS 102 HB3 -0.04 0.11 0.02 -0.04 3.20 3.26 2k75A1 HIS 102 HD2 -0.17 0.01 -0.12 -0.04 6.97 6.65 2k75A1 HIS 102 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 2k75A1 HIS 103 H -0.01 -0.05 -0.36 -0.55 8.41 7.45 2k75A1 HIS 103 HA -0.32 0.07 0.37 -0.75 4.63 3.99 2k75A1 HIS 103 HB2 -0.09 -0.05 0.04 -0.04 3.26 3.12 2k75A1 HIS 103 HB3 -0.43 0.02 -0.03 -0.04 3.20 2.73 2k75A1 HIS 103 HD2 -0.15 0.02 0.01 -0.04 6.97 6.80 2k75A1 HIS 103 HE1 -0.07 0.02 0.00 -0.04 7.75 7.66 2k75A1 HIS 104 H 0.25 0.13 -0.27 -0.55 8.41 7.98 2k75A1 HIS 104 HA 0.10 0.15 0.85 -0.75 4.63 4.98 2k75A1 HIS 104 HB2 0.31 0.02 0.02 -0.04 3.26 3.57 2k75A1 HIS 104 HB3 0.13 -0.08 0.00 -0.04 3.20 3.21 2k75A1 HIS 104 HD2 0.04 -0.02 -0.06 -0.04 6.97 6.88 2k75A1 HIS 104 HE1 0.04 0.01 -0.04 -0.04 7.75 7.73 2k75A1 HIS 105 H 0.09 0.14 0.11 -0.55 8.41 8.21 2k75A1 HIS 105 HA -0.00 0.15 0.42 -0.75 4.63 4.45 2k75A1 HIS 105 HB2 -0.06 0.04 0.05 -0.04 3.26 3.25 2k75A1 HIS 105 HB3 -0.02 0.04 0.11 -0.04 3.20 3.29 2k75A1 HIS 105 HD2 -0.33 0.05 -0.23 -0.04 6.97 6.41 2k75A1 HIS 105 HE1 0.01 0.02 0.03 -0.04 7.75 7.77 2k75A1 HIS 106 H -0.89 -0.01 -0.21 -0.55 8.41 6.76 2k75A1 HIS 106 HA -0.02 0.05 0.12 -0.75 4.63 4.03 2k75A1 HIS 106 HB2 -0.08 -0.00 -0.04 -0.04 3.26 3.09 2k75A1 HIS 106 HB3 -0.05 0.03 0.03 -0.04 3.20 3.17 2k75A1 HIS 106 HD2 -0.45 -0.07 0.02 -0.04 6.97 6.42 2k75A1 HIS 106 HE1 0.11 0.01 0.00 -0.04 7.75 7.83