============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 20 0.900 -36.184 19.754 3.394 -99.200 -91.000 PHE 21 1.000 -31.290 17.502 12.242 -99.200 -91.000 TYR 26 0.840 -23.254 10.125 4.191 -99.200 -91.000 PHE 27 1.000 -26.599 14.935 11.244 -99.200 -91.000 PHE 29 1.000 -21.218 14.155 15.001 -99.200 -91.000 PHE 47 1.000 -29.381 0.612 9.778 -99.200 -91.000 PHE 53 1.000 -25.467 9.884 14.392 -99.200 -91.000 HIS 57 0.900 -21.545 10.102 16.962 -99.200 -91.000 TYR 65 0.840 -31.191 26.651 3.704 -99.200 -91.000 TYR 74 0.840 -36.162 14.654 21.237 -99.200 -91.000 PHE 75 1.000 -30.839 18.339 17.421 -99.200 -91.000 TYR 87 0.840 -25.998 30.517 2.207 -99.200 -91.000 PHE 97 1.000 -20.132 28.273 15.714 -99.200 -91.000 TYR 106 0.840 -30.456 36.945 8.195 -99.200 -91.000 TRP 108 1.040 -34.067 29.323 7.990 -99.200 -91.000 TRP6 108 1.020 -35.429 27.473 8.600 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yx6B1 MET 1 HA 0.04 -0.07 0.28 -0.75 4.52 4.02 2yx6B1 MET 1 HB2 0.06 -0.01 0.09 -0.04 2.15 2.24 2yx6B1 MET 1 HB3 0.09 0.01 0.13 -0.04 2.03 2.21 2yx6B1 MET 1 HG2 0.07 0.02 -0.13 -0.04 2.63 2.55 2yx6B1 MET 1 HG3 0.08 0.01 -0.02 -0.04 2.56 2.58 2yx6B1 MET 1 HE3 0.14 -0.02 0.05 -0.04 2.10 2.24 2yx6B1 ARG 2 H 0.04 0.16 0.19 -0.55 8.46 8.30 2yx6B1 ARG 2 HA 0.05 0.26 1.18 -0.75 4.34 5.08 2yx6B1 ARG 2 HB2 0.04 -0.03 0.01 -0.04 1.90 1.88 2yx6B1 ARG 2 HB3 0.04 0.16 0.12 -0.04 1.80 2.08 2yx6B1 ARG 2 HG2 0.13 -0.08 -0.40 -0.04 1.67 1.27 2yx6B1 ARG 2 HG3 0.14 0.04 -0.22 -0.04 1.67 1.59 2yx6B1 ARG 2 HD2 0.16 -0.05 -0.15 -0.04 3.22 3.13 2yx6B1 ARG 2 HD3 0.09 -0.08 -0.21 -0.04 3.22 2.97 2yx6B1 VAL 3 H 0.04 0.64 0.42 -0.55 8.24 8.79 2yx6B1 VAL 3 HA -0.05 0.22 1.03 -0.75 4.13 4.58 2yx6B1 VAL 3 HB -0.11 -0.06 0.04 -0.04 2.12 1.95 2yx6B1 VAL 3 HG13 -0.38 -0.00 -0.18 -0.04 0.97 0.37 2yx6B1 VAL 3 HG23 -0.08 0.03 -0.20 -0.04 0.95 0.66 2yx6B1 ALA 4 H -0.08 0.64 0.48 -0.55 8.40 8.90 2yx6B1 ALA 4 HA -0.22 0.31 1.03 -0.75 4.34 4.71 2yx6B1 ALA 4 HB3 -0.03 -0.02 0.01 -0.04 1.41 1.33 2yx6B1 ILE 5 H -0.17 0.55 0.30 -0.55 8.25 8.39 2yx6B1 ILE 5 HA -0.08 0.35 0.93 -0.75 4.18 4.62 2yx6B1 ILE 5 HB -0.12 -0.09 0.07 -0.04 1.89 1.71 2yx6B1 ILE 5 HG12 -0.14 -0.02 -0.12 -0.04 1.49 1.17 2yx6B1 ILE 5 HG13 -0.15 0.10 -0.52 -0.04 1.21 0.60 2yx6B1 ILE 5 HG23 -0.11 0.04 -0.15 -0.04 0.93 0.67 2yx6B1 ILE 5 HD13 -0.12 0.02 -0.24 -0.04 0.88 0.51 2yx6B1 PRO 6 HA -1.26 0.16 0.73 -0.51 4.44 3.56 2yx6B1 PRO 6 HB2 -0.34 -0.04 0.02 -0.04 2.28 1.87 2yx6B1 PRO 6 HB3 -0.56 -0.01 0.12 -0.04 2.02 1.53 2yx6B1 PRO 6 HG2 -0.09 -0.05 0.24 -0.04 2.03 2.09 2yx6B1 PRO 6 HG3 0.12 -0.01 0.10 -0.04 2.03 2.19 2yx6B1 PRO 6 HD2 -0.05 0.63 0.40 -0.04 3.68 4.62 2yx6B1 PRO 6 HD3 0.16 0.08 0.06 -0.04 3.65 3.90 2yx6B1 ALA 7 H -0.40 0.90 0.39 -0.55 8.40 8.74 2yx6B1 ALA 7 HA -0.13 0.28 0.88 -0.75 4.34 4.62 2yx6B1 ALA 7 HB3 -0.09 -0.03 -0.06 -0.04 1.41 1.20 2yx6B1 GLU 8 H -0.07 0.41 0.22 -0.55 8.60 8.62 2yx6B1 GLU 8 HA -0.01 0.09 0.65 -0.75 4.29 4.26 2yx6B1 GLU 8 HB2 -0.02 0.02 0.04 -0.04 2.09 2.09 2yx6B1 GLU 8 HB3 -0.03 -0.01 0.03 -0.04 1.99 1.94 2yx6B1 GLU 8 HG2 -0.05 0.28 0.05 -0.04 2.34 2.57 2yx6B1 GLU 8 HG3 -0.05 -0.13 0.14 -0.04 2.34 2.25 2yx6B1 ASP 9 H -0.07 0.06 0.01 -0.55 8.40 7.85 2yx6B1 ASP 9 HA -0.07 0.29 0.82 -0.75 4.63 4.92 2yx6B1 ASP 9 HB2 -0.08 -0.05 0.06 -0.04 2.71 2.60 2yx6B1 ASP 9 HB3 -0.12 -0.15 0.02 -0.04 2.70 2.41 2yx6B1 ASP 10 H -0.33 0.25 0.11 -0.55 8.40 7.88 2yx6B1 ASP 10 HA -0.82 0.14 0.53 -0.75 4.63 3.73 2yx6B1 ASP 10 HB2 -0.23 0.06 0.14 -0.04 2.71 2.63 2yx6B1 ASP 10 HB3 -0.51 0.06 0.09 -0.04 2.70 2.30 2yx6B1 ARG 11 H -0.18 -0.05 -0.73 -0.55 8.46 6.94 2yx6B1 ARG 11 HA -0.09 0.19 0.39 -0.75 4.34 4.07 2yx6B1 ARG 11 HB2 -0.08 -0.07 -0.16 -0.04 1.90 1.54 2yx6B1 ARG 11 HB3 -0.06 0.03 -0.19 -0.04 1.80 1.54 2yx6B1 ARG 11 HG2 -0.07 0.07 -0.09 -0.04 1.67 1.54 2yx6B1 ARG 11 HG3 -0.08 -0.10 -0.06 -0.04 1.67 1.39 2yx6B1 ARG 11 HD2 -0.04 0.03 -0.04 -0.04 3.22 3.13 2yx6B1 ARG 11 HD3 -0.05 -0.02 -0.05 -0.04 3.22 3.06 2yx6B1 GLY 12 H -0.16 0.21 -0.61 -0.55 8.43 7.32 2yx6B1 GLY 12 HA2 -0.07 0.09 0.17 -0.51 4.01 3.69 2yx6B1 GLY 12 HA3 -0.05 0.09 0.23 -0.51 4.01 3.77 2yx6B1 ILE 13 H -0.03 0.24 0.14 -0.55 8.25 8.05 2yx6B1 ILE 13 HA -0.04 0.08 0.32 -0.75 4.18 3.78 2yx6B1 ILE 13 HB -0.01 0.03 0.01 -0.04 1.89 1.87 2yx6B1 ILE 13 HG12 -0.02 -0.07 0.06 -0.04 1.49 1.42 2yx6B1 ILE 13 HG13 -0.02 -0.00 -0.08 -0.04 1.21 1.06 2yx6B1 ILE 13 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.87 2yx6B1 ILE 13 HD13 -0.00 0.03 -0.05 -0.04 0.88 0.81 2yx6B1 LYS 14 H -0.04 0.46 -0.54 -0.55 8.42 7.75 2yx6B1 LYS 14 HA -0.03 0.09 0.78 -0.75 4.32 4.41 2yx6B1 LYS 14 HB2 -0.04 0.19 0.05 -0.04 1.87 2.04 2yx6B1 LYS 14 HB3 -0.03 -0.04 0.10 -0.04 1.79 1.78 2yx6B1 LYS 14 HG2 -0.02 0.00 -0.01 -0.04 1.46 1.39 2yx6B1 LYS 14 HG3 -0.02 -0.03 -0.11 -0.04 1.46 1.26 2yx6B1 LYS 14 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 2yx6B1 LYS 14 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 2yx6B1 LYS 14 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2yx6B1 LYS 14 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.92 2yx6B1 SER 15 H -0.06 0.39 -0.49 -0.55 8.46 7.75 2yx6B1 SER 15 HA -0.05 0.10 0.63 -0.75 4.49 4.42 2yx6B1 SER 15 HB2 -0.09 -0.18 -0.13 -0.04 3.95 3.51 2yx6B1 SER 15 HB3 -0.08 0.26 -0.00 -0.04 3.93 4.07 2yx6B1 ASN 16 H -0.05 0.04 0.12 -0.55 8.53 8.09 2yx6B1 ASN 16 HA -0.05 0.32 0.78 -0.75 4.76 5.06 2yx6B1 ASN 16 HB2 -0.05 -0.05 -0.01 -0.04 2.88 2.73 2yx6B1 ASN 16 HB3 -0.04 0.04 0.01 -0.04 2.79 2.76 2yx6B1 ASN 16 HD21 -0.02 0.04 -0.05 -0.04 7.03 6.96 2yx6B1 ASN 16 HD22 -0.03 0.01 -0.03 -0.04 7.74 7.64 2yx6B1 VAL 17 H -0.05 0.38 0.14 -0.55 8.24 8.16 2yx6B1 VAL 17 HA -0.08 0.24 0.45 -0.75 4.13 3.98 2yx6B1 VAL 17 HB -0.01 -0.09 0.04 -0.04 2.12 2.02 2yx6B1 VAL 17 HG13 -0.03 0.07 -0.09 -0.04 0.97 0.87 2yx6B1 VAL 17 HG23 -0.05 0.08 -0.26 -0.04 0.95 0.68 2yx6B1 SER 18 H -0.11 0.59 0.11 -0.55 8.46 8.51 2yx6B1 SER 18 HA -0.05 -0.01 0.41 -0.75 4.49 4.09 2yx6B1 SER 18 HB2 -0.08 -0.02 -0.22 -0.04 3.95 3.59 2yx6B1 SER 18 HB3 -0.03 -0.03 -0.12 -0.04 3.93 3.71 2yx6B1 LYS 19 H -0.01 0.10 0.15 -0.55 8.42 8.10 2yx6B1 LYS 19 HA -0.02 0.08 0.36 -0.75 4.32 3.99 2yx6B1 LYS 19 HB2 0.06 -0.03 0.14 -0.04 1.87 1.99 2yx6B1 LYS 19 HB3 -0.05 0.04 0.05 -0.04 1.79 1.78 2yx6B1 LYS 19 HG2 -0.29 0.05 0.03 -0.04 1.46 1.22 2yx6B1 LYS 19 HG3 -0.09 -0.01 0.08 -0.04 1.46 1.40 2yx6B1 LYS 19 HD2 -0.07 -0.00 0.02 -0.04 1.69 1.59 2yx6B1 LYS 19 HD3 -0.25 0.03 0.02 -0.04 1.68 1.44 2yx6B1 LYS 19 HE2 -0.18 -0.02 0.01 -0.04 2.99 2.76 2yx6B1 LYS 19 HE3 -0.20 0.02 -0.00 -0.04 2.99 2.77 2yx6B1 HIS 20 H 0.16 0.09 -0.08 -0.55 8.41 8.03 2yx6B1 HIS 20 HA 0.15 0.21 0.89 -0.75 4.63 5.12 2yx6B1 HIS 20 HB2 0.05 -0.09 0.11 -0.04 3.26 3.30 2yx6B1 HIS 20 HB3 0.10 0.11 -0.02 -0.04 3.20 3.35 2yx6B1 HIS 20 HD2 0.06 -0.07 -0.04 -0.04 6.97 6.87 2yx6B1 HIS 20 HE1 0.11 0.08 -0.02 -0.04 7.75 7.88 2yx6B1 PHE 21 H 0.25 0.63 0.22 -0.55 8.34 8.88 2yx6B1 PHE 21 HA 0.06 0.03 0.57 -0.75 4.62 4.52 2yx6B1 PHE 21 HB2 0.03 0.08 0.13 -0.04 3.15 3.35 2yx6B1 PHE 21 HB3 0.09 -0.03 0.23 -0.04 3.06 3.30 2yx6B1 PHE 21 HD2 0.17 -0.01 -0.19 -0.04 7.28 7.20 2yx6B1 PHE 21 HE2 0.31 0.02 -0.11 -0.04 7.38 7.56 2yx6B1 PHE 21 HZ 0.54 0.02 -0.20 -0.04 7.32 7.64 2yx6B1 GLY 22 H -0.52 0.20 0.03 -0.55 8.43 7.60 2yx6B1 GLY 22 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 2yx6B1 GLY 22 HA3 0.16 0.23 0.86 -0.51 4.01 4.75 2yx6B1 ARG 23 H 0.05 0.28 -0.55 -0.55 8.46 7.69 2yx6B1 ARG 23 HA -0.03 0.17 0.69 -0.75 4.34 4.42 2yx6B1 ARG 23 HB2 0.02 0.03 -0.04 -0.04 1.90 1.86 2yx6B1 ARG 23 HB3 -0.02 -0.00 0.07 -0.04 1.80 1.80 2yx6B1 ARG 23 HG2 -0.04 0.03 -0.04 -0.04 1.67 1.57 2yx6B1 ARG 23 HG3 0.03 -0.00 -0.08 -0.04 1.67 1.58 2yx6B1 ARG 23 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.12 2yx6B1 ARG 23 HD3 -0.07 0.01 -0.00 -0.04 3.22 3.11 2yx6B1 SER 24 H -0.11 -0.03 -0.08 -0.55 8.46 7.69 2yx6B1 SER 24 HA -0.12 0.04 0.41 -0.75 4.49 4.06 2yx6B1 SER 24 HB2 -0.24 0.04 0.08 -0.04 3.95 3.78 2yx6B1 SER 24 HB3 -0.38 -0.15 0.13 -0.04 3.93 3.50 2yx6B1 ARG 25 H -0.12 0.16 0.26 -0.55 8.46 8.20 2yx6B1 ARG 25 HA -0.22 0.20 0.87 -0.75 4.34 4.44 2yx6B1 ARG 25 HB2 -0.30 -0.00 0.13 -0.04 1.90 1.69 2yx6B1 ARG 25 HB3 -0.59 -0.05 0.17 -0.04 1.80 1.29 2yx6B1 ARG 25 HG2 -0.14 0.09 -0.06 -0.04 1.67 1.52 2yx6B1 ARG 25 HG3 -0.11 0.03 0.04 -0.04 1.67 1.59 2yx6B1 ARG 25 HD2 -0.08 0.01 0.03 -0.04 3.22 3.15 2yx6B1 ARG 25 HD3 -0.12 -0.03 0.05 -0.04 3.22 3.07 2yx6B1 TYR 26 H -0.13 0.22 0.09 -0.55 8.29 7.92 2yx6B1 TYR 26 HA 0.06 0.31 0.89 -0.75 4.56 5.07 2yx6B1 TYR 26 HB2 -0.10 0.01 -0.09 -0.04 3.06 2.84 2yx6B1 TYR 26 HB3 -0.03 -0.01 -0.12 -0.04 2.98 2.78 2yx6B1 TYR 26 HD2 -0.01 0.04 -0.29 -0.04 7.15 6.84 2yx6B1 TYR 26 HE2 -0.00 0.03 -0.05 -0.04 6.85 6.79 2yx6B1 PHE 27 H 0.31 0.58 0.24 -0.55 8.34 8.92 2yx6B1 PHE 27 HA -0.11 0.14 0.97 -0.75 4.62 4.86 2yx6B1 PHE 27 HB2 0.05 0.07 0.02 -0.04 3.15 3.25 2yx6B1 PHE 27 HB3 -0.70 0.06 -0.14 -0.04 3.06 2.24 2yx6B1 PHE 27 HD2 -0.09 -0.01 -0.39 -0.04 7.28 6.75 2yx6B1 PHE 27 HE2 0.00 0.07 -0.16 -0.04 7.38 7.25 2yx6B1 PHE 27 HZ -0.90 -0.12 -0.06 -0.04 7.32 6.20 2yx6B1 VAL 28 H -0.18 0.83 0.32 -0.55 8.24 8.66 2yx6B1 VAL 28 HA -0.03 0.22 1.10 -0.75 4.13 4.66 2yx6B1 VAL 28 HB -0.10 0.03 0.09 -0.04 2.12 2.09 2yx6B1 VAL 28 HG13 -0.02 -0.00 -0.27 -0.04 0.97 0.64 2yx6B1 VAL 28 HG23 -0.06 -0.02 -0.26 -0.04 0.95 0.57 2yx6B1 PHE 29 H 0.16 0.96 0.44 -0.55 8.34 9.34 2yx6B1 PHE 29 HA 0.01 0.29 1.01 -0.75 4.62 5.17 2yx6B1 PHE 29 HB2 0.01 -0.03 0.18 -0.04 3.15 3.27 2yx6B1 PHE 29 HB3 0.01 0.06 -0.03 -0.04 3.06 3.06 2yx6B1 PHE 29 HD2 -0.04 0.04 -0.12 -0.04 7.28 7.12 2yx6B1 PHE 29 HE2 -0.28 -0.02 -0.08 -0.04 7.38 6.97 2yx6B1 PHE 29 HZ -0.75 -0.01 -0.16 -0.04 7.32 6.37 2yx6B1 VAL 30 H 0.10 0.60 0.33 -0.55 8.24 8.73 2yx6B1 VAL 30 HA 0.07 0.20 0.84 -0.75 4.13 4.49 2yx6B1 VAL 30 HB 0.03 -0.03 -0.11 -0.04 2.12 1.97 2yx6B1 VAL 30 HG13 0.02 -0.03 -0.28 -0.04 0.97 0.63 2yx6B1 VAL 30 HG23 -0.00 0.03 -0.11 -0.04 0.95 0.82 2yx6B1 ASP 31 H 0.05 -0.02 0.09 -0.55 8.40 7.96 2yx6B1 ASP 31 HA 0.05 0.31 1.01 -0.75 4.63 5.24 2yx6B1 ASP 31 HB2 0.03 -0.23 0.18 -0.04 2.71 2.66 2yx6B1 ASP 31 HB3 0.03 0.15 -0.01 -0.04 2.70 2.84 2yx6B1 ILE 32 H 0.06 0.93 0.31 -0.55 8.25 9.00 2yx6B1 ILE 32 HA 0.05 0.18 1.09 -0.75 4.18 4.75 2yx6B1 ILE 32 HB 0.13 0.07 0.10 -0.04 1.89 2.16 2yx6B1 ILE 32 HG12 0.07 -0.03 -0.19 -0.04 1.49 1.30 2yx6B1 ILE 32 HG13 0.07 -0.10 -0.37 -0.04 1.21 0.76 2yx6B1 ILE 32 HG23 0.08 -0.03 -0.21 -0.04 0.93 0.73 2yx6B1 ILE 32 HD13 0.18 -0.01 -0.11 -0.04 0.88 0.90 2yx6B1 GLU 33 H 0.03 0.67 0.19 -0.55 8.60 8.95 2yx6B1 GLU 33 HA 0.02 0.15 0.77 -0.75 4.29 4.48 2yx6B1 GLU 33 HB2 0.01 -0.06 0.18 -0.04 2.09 2.18 2yx6B1 GLU 33 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 2yx6B1 GLU 33 HG2 0.02 -0.03 -0.33 -0.04 2.34 1.97 2yx6B1 GLU 33 HG3 0.02 -0.06 -0.07 -0.04 2.34 2.19 2yx6B1 GLY 34 H 0.01 0.18 0.08 -0.55 8.43 8.15 2yx6B1 GLY 34 HA2 -0.01 0.07 0.33 -0.51 4.01 3.89 2yx6B1 GLY 34 HA3 0.00 0.04 0.53 -0.51 4.01 4.07 2yx6B1 GLU 35 H -0.00 0.11 0.12 -0.55 8.60 8.28 2yx6B1 GLU 35 HA 0.01 0.27 0.90 -0.75 4.29 4.71 2yx6B1 GLU 35 HB2 0.00 -0.02 0.21 -0.04 2.09 2.24 2yx6B1 GLU 35 HB3 -0.00 0.07 0.03 -0.04 1.99 2.04 2yx6B1 GLU 35 HG2 -0.01 -0.00 0.03 -0.04 2.34 2.32 2yx6B1 GLU 35 HG3 -0.00 -0.01 0.07 -0.04 2.34 2.35 2yx6B1 ASP 36 H 0.01 0.41 -0.73 -0.55 8.40 7.55 2yx6B1 ASP 36 HA 0.01 0.10 0.83 -0.75 4.63 4.83 2yx6B1 ASP 36 HB2 0.01 -0.08 -0.01 -0.04 2.71 2.58 2yx6B1 ASP 36 HB3 0.01 0.27 0.22 -0.04 2.70 3.16 2yx6B1 VAL 37 H 0.02 0.19 0.08 -0.55 8.24 7.97 2yx6B1 VAL 37 HA 0.03 0.23 0.84 -0.75 4.13 4.48 2yx6B1 VAL 37 HB 0.03 0.03 -0.05 -0.04 2.12 2.09 2yx6B1 VAL 37 HG13 0.02 0.01 0.04 -0.04 0.97 0.99 2yx6B1 VAL 37 HG23 0.02 -0.03 -0.19 -0.04 0.95 0.71 2yx6B1 LYS 38 H 0.03 0.59 0.27 -0.55 8.42 8.75 2yx6B1 LYS 38 HA 0.02 0.25 1.10 -0.75 4.32 4.94 2yx6B1 LYS 38 HB2 0.02 0.07 0.11 -0.04 1.87 2.03 2yx6B1 LYS 38 HB3 0.02 -0.01 -0.03 -0.04 1.79 1.73 2yx6B1 LYS 38 HG2 0.02 0.05 -0.27 -0.04 1.46 1.22 2yx6B1 LYS 38 HG3 0.01 -0.01 -0.07 -0.04 1.46 1.36 2yx6B1 LYS 38 HD2 0.01 0.13 -0.09 -0.04 1.69 1.70 2yx6B1 LYS 38 HD3 0.01 -0.03 -0.08 -0.04 1.68 1.54 2yx6B1 LYS 38 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 2yx6B1 LYS 38 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 2yx6B1 ASN 39 H 0.03 0.07 0.15 -0.55 8.53 8.23 2yx6B1 ASN 39 HA 0.03 0.26 0.96 -0.75 4.76 5.25 2yx6B1 ASN 39 HB2 0.03 -0.02 0.18 -0.04 2.88 3.03 2yx6B1 ASN 39 HB3 0.03 0.05 0.08 -0.04 2.79 2.91 2yx6B1 ASN 39 HD21 0.01 0.01 -0.04 -0.04 7.03 6.97 2yx6B1 ASN 39 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 2yx6B1 VAL 40 H 0.03 0.26 -0.05 -0.55 8.24 7.93 2yx6B1 VAL 40 HA 0.06 0.16 0.50 -0.75 4.13 4.09 2yx6B1 VAL 40 HB 0.02 0.00 0.12 -0.04 2.12 2.22 2yx6B1 VAL 40 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.73 2yx6B1 VAL 40 HG23 0.02 0.01 -0.10 -0.04 0.95 0.84 2yx6B1 GLU 41 H 0.12 0.77 0.45 -0.55 8.60 9.40 2yx6B1 GLU 41 HA 0.09 0.09 0.93 -0.75 4.29 4.64 2yx6B1 GLU 41 HB2 0.08 0.06 -0.17 -0.04 2.09 2.03 2yx6B1 GLU 41 HB3 0.18 0.02 0.15 -0.04 1.99 2.31 2yx6B1 GLU 41 HG2 0.16 -0.02 -0.24 -0.04 2.34 2.20 2yx6B1 GLU 41 HG3 0.09 -0.01 0.00 -0.04 2.34 2.38 2yx6B1 VAL 42 H 0.09 0.22 0.19 -0.55 8.24 8.19 2yx6B1 VAL 42 HA 0.14 0.41 1.14 -0.75 4.13 5.07 2yx6B1 VAL 42 HB 0.03 -0.08 0.00 -0.04 2.12 2.03 2yx6B1 VAL 42 HG13 0.02 -0.00 0.03 -0.04 0.97 0.98 2yx6B1 VAL 42 HG23 0.05 -0.02 -0.16 -0.04 0.95 0.77 2yx6B1 VAL 43 H 0.26 0.54 0.27 -0.55 8.24 8.76 2yx6B1 VAL 43 HA 0.22 0.16 0.96 -0.75 4.13 4.71 2yx6B1 VAL 43 HB 0.46 -0.05 0.04 -0.04 2.12 2.54 2yx6B1 VAL 43 HG13 0.29 0.08 -0.08 -0.04 0.97 1.21 2yx6B1 VAL 43 HG23 0.14 0.02 -0.21 -0.04 0.95 0.87 2yx6B1 GLU 44 H 0.23 0.13 0.15 -0.55 8.60 8.56 2yx6B1 GLU 44 HA -0.08 0.23 0.90 -0.75 4.29 4.59 2yx6B1 GLU 44 HB2 0.29 -0.08 0.15 -0.04 2.09 2.41 2yx6B1 GLU 44 HB3 0.09 -0.02 0.13 -0.04 1.99 2.15 2yx6B1 GLU 44 HG2 -0.11 0.17 -0.02 -0.04 2.34 2.33 2yx6B1 GLU 44 HG3 -0.55 0.15 0.21 -0.04 2.34 2.10 2yx6B1 VAL 45 H -0.24 0.47 0.23 -0.55 8.24 8.15 2yx6B1 VAL 45 HA -0.78 0.14 0.52 -0.75 4.13 3.25 2yx6B1 VAL 45 HB -0.60 -0.00 -0.00 -0.04 2.12 1.48 2yx6B1 VAL 45 HG13 -0.29 0.04 -0.15 -0.04 0.97 0.53 2yx6B1 VAL 45 HG23 -0.22 -0.02 0.07 -0.04 0.95 0.73 2yx6B1 PRO 46 HA -0.43 0.12 0.49 -0.51 4.44 4.10 2yx6B1 PRO 46 HB2 -0.38 -0.01 0.16 -0.04 2.28 2.02 2yx6B1 PRO 46 HB3 -0.38 0.03 0.14 -0.04 2.02 1.77 2yx6B1 PRO 46 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 2yx6B1 PRO 46 HG3 -0.04 0.09 0.06 -0.04 2.03 2.10 2yx6B1 PRO 46 HD2 -0.56 0.06 0.11 -0.04 3.68 3.25 2yx6B1 PRO 46 HD3 -0.49 0.20 0.23 -0.04 3.65 3.54 2yx6B1 PHE 47 H -0.15 0.48 -0.65 -0.55 8.34 7.48 2yx6B1 PHE 47 HA -0.12 0.05 0.11 -0.75 4.62 3.90 2yx6B1 PHE 47 HB2 -0.06 -0.01 0.02 -0.04 3.15 3.06 2yx6B1 PHE 47 HB3 -0.08 0.02 -0.01 -0.04 3.06 2.96 2yx6B1 PHE 47 HD2 -0.04 0.00 -0.04 -0.04 7.28 7.15 2yx6B1 PHE 47 HE2 -0.02 -0.02 -0.03 -0.04 7.38 7.27 2yx6B1 PHE 47 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.22 2yx6B1 GLY 53 HA2 -0.66 0.05 0.19 -0.51 4.01 3.08 2yx6B1 GLY 53 HA3 -0.17 0.00 0.18 -0.51 4.01 3.52 2yx6B1 ASP 54 H -0.12 0.16 0.21 -0.55 8.40 8.10 2yx6B1 ASP 54 HA -0.08 0.11 0.41 -0.75 4.63 4.33 2yx6B1 ASP 54 HB2 -0.08 -0.00 0.75 -0.04 2.71 3.34 2yx6B1 ASP 54 HB3 -0.07 0.03 0.02 -0.04 2.70 2.64 2yx6B1 LEU 55 H -0.11 0.13 -0.01 -0.55 8.37 7.84 2yx6B1 LEU 55 HA -0.04 0.11 0.55 -0.75 4.35 4.22 2yx6B1 LEU 55 HB2 0.06 0.02 0.09 -0.04 1.64 1.76 2yx6B1 LEU 55 HB3 0.14 -0.00 -0.07 -0.04 1.64 1.66 2yx6B1 LEU 55 HG -0.09 0.01 -0.05 -0.04 1.64 1.46 2yx6B1 LEU 55 HD13 -0.29 0.03 -0.01 -0.04 0.93 0.62 2yx6B1 LEU 55 HD23 -0.22 0.02 -0.05 -0.04 0.89 0.60 2yx6B1 PRO 56 HA -0.26 0.06 0.46 -0.51 4.44 4.18 2yx6B1 PRO 56 HB2 -0.62 0.15 -0.10 -0.04 2.28 1.66 2yx6B1 PRO 56 HB3 -0.79 0.05 -0.08 -0.04 2.02 1.16 2yx6B1 PRO 56 HG2 -0.87 0.12 -0.01 -0.04 2.03 1.22 2yx6B1 PRO 56 HG3 -1.08 0.01 -0.00 -0.04 2.03 0.91 2yx6B1 PRO 56 HD2 -0.38 0.09 -0.23 -0.04 3.68 3.11 2yx6B1 PRO 56 HD3 -0.12 0.02 0.04 -0.04 3.65 3.55 2yx6B1 ASN 57 H -0.14 0.38 -0.37 -0.55 8.53 7.84 2yx6B1 ASN 57 HA 0.02 0.09 0.60 -0.75 4.76 4.72 2yx6B1 ASN 57 HB2 -0.01 0.05 0.08 -0.04 2.88 2.96 2yx6B1 ASN 57 HB3 0.02 -0.03 -0.00 -0.04 2.79 2.73 2yx6B1 ASN 57 HD21 0.03 -0.07 -0.06 -0.04 7.03 6.89 2yx6B1 ASN 57 HD22 -0.03 -0.08 -0.11 -0.04 7.74 7.48 2yx6B1 PHE 58 H 0.14 0.43 -0.18 -0.55 8.34 8.18 2yx6B1 PHE 58 HA 0.03 0.02 0.41 -0.75 4.62 4.32 2yx6B1 PHE 58 HB2 -0.06 0.01 0.14 -0.04 3.15 3.19 2yx6B1 PHE 58 HB3 -0.11 0.11 0.23 -0.04 3.06 3.25 2yx6B1 PHE 58 HD2 -0.18 0.01 -0.06 -0.04 7.28 7.00 2yx6B1 PHE 58 HE2 -0.03 -0.01 -0.10 -0.04 7.38 7.20 2yx6B1 PHE 58 HZ 0.00 0.02 -0.24 -0.04 7.32 7.06 2yx6B1 ILE 59 H 0.14 0.40 -0.32 -0.55 8.25 7.92 2yx6B1 ILE 59 HA 0.06 0.05 0.39 -0.75 4.18 3.92 2yx6B1 ILE 59 HB 0.42 0.08 0.04 -0.04 1.89 2.39 2yx6B1 ILE 59 HG12 -0.06 -0.05 -0.12 -0.04 1.49 1.22 2yx6B1 ILE 59 HG13 -0.08 -0.03 -0.19 -0.04 1.21 0.87 2yx6B1 ILE 59 HG23 0.18 0.01 -0.19 -0.04 0.93 0.90 2yx6B1 ILE 59 HD13 0.15 0.03 -0.19 -0.04 0.88 0.83 2yx6B1 LYS 60 H 0.10 0.40 -0.17 -0.55 8.42 8.20 2yx6B1 LYS 60 HA 0.07 0.15 0.41 -0.75 4.32 4.19 2yx6B1 LYS 60 HB2 0.10 0.10 0.16 -0.04 1.87 2.19 2yx6B1 LYS 60 HB3 0.04 -0.02 0.18 -0.04 1.79 1.95 2yx6B1 LYS 60 HG2 0.04 0.03 0.03 -0.04 1.46 1.52 2yx6B1 LYS 60 HG3 0.07 0.04 0.04 -0.04 1.46 1.57 2yx6B1 LYS 60 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.65 2yx6B1 LYS 60 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.60 2yx6B1 LYS 60 HE2 -0.01 0.10 -0.84 -0.04 2.99 2.20 2yx6B1 LYS 60 HE3 -0.01 -0.00 -0.15 -0.04 2.99 2.79 2yx6B1 ASP 61 H -0.02 0.68 -0.07 -0.55 8.40 8.44 2yx6B1 ASP 61 HA -0.09 0.00 0.31 -0.75 4.63 4.10 2yx6B1 ASP 61 HB2 -0.10 0.06 0.07 -0.04 2.71 2.69 2yx6B1 ASP 61 HB3 -0.14 -0.07 0.05 -0.04 2.70 2.50 2yx6B1 HIS 62 H -0.13 0.25 -0.68 -0.55 8.41 7.31 2yx6B1 HIS 62 HA -0.38 0.07 0.70 -0.75 4.63 4.27 2yx6B1 HIS 62 HB2 -0.63 0.14 0.13 -0.04 3.26 2.87 2yx6B1 HIS 62 HB3 -1.39 -0.10 0.08 -0.04 3.20 1.74 2yx6B1 HIS 62 HD2 -0.80 -0.02 0.01 -0.04 6.97 6.11 2yx6B1 HIS 62 HE1 -0.13 -0.04 -0.04 -0.04 7.75 7.48 2yx6B1 GLY 63 H -0.07 0.84 -0.29 -0.55 8.43 8.36 2yx6B1 GLY 63 HA2 -0.03 0.02 0.30 -0.51 4.01 3.79 2yx6B1 GLY 63 HA3 -0.06 0.01 0.37 -0.51 4.01 3.81 2yx6B1 ALA 64 H 0.07 0.35 -0.25 -0.55 8.40 8.02 2yx6B1 ALA 64 HA 0.08 0.05 0.33 -0.75 4.34 4.05 2yx6B1 ALA 64 HB3 0.21 -0.03 -0.10 -0.04 1.41 1.45 2yx6B1 LYS 65 H 0.04 0.68 0.44 -0.55 8.42 9.02 2yx6B1 LYS 65 HA 0.04 0.27 1.03 -0.75 4.32 4.90 2yx6B1 LYS 65 HB2 0.03 -0.03 0.17 -0.04 1.87 2.00 2yx6B1 LYS 65 HB3 0.03 -0.06 0.02 -0.04 1.79 1.74 2yx6B1 LYS 65 HG2 0.03 -0.07 0.08 -0.04 1.46 1.46 2yx6B1 LYS 65 HG3 0.03 0.06 0.21 -0.04 1.46 1.72 2yx6B1 LYS 65 HD2 0.04 0.10 0.03 -0.04 1.69 1.82 2yx6B1 LYS 65 HD3 0.03 0.10 -0.22 -0.04 1.68 1.55 2yx6B1 LYS 65 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 2yx6B1 LYS 65 HE3 0.02 -0.06 0.04 -0.04 2.99 2.94 2yx6B1 ILE 66 H -0.02 0.31 0.32 -0.55 8.25 8.31 2yx6B1 ILE 66 HA -0.07 0.30 0.93 -0.75 4.18 4.59 2yx6B1 ILE 66 HB -0.10 -0.06 0.01 -0.04 1.89 1.70 2yx6B1 ILE 66 HG12 0.03 0.07 -0.05 -0.04 1.49 1.49 2yx6B1 ILE 66 HG13 0.04 -0.06 -0.42 -0.04 1.21 0.72 2yx6B1 ILE 66 HG23 -0.10 -0.02 -0.21 -0.04 0.93 0.57 2yx6B1 ILE 66 HD13 0.19 -0.00 -0.10 -0.04 0.88 0.93 2yx6B1 VAL 67 H -0.20 0.63 0.32 -0.55 8.24 8.45 2yx6B1 VAL 67 HA -0.16 0.30 1.05 -0.75 4.13 4.56 2yx6B1 VAL 67 HB -0.50 -0.06 0.05 -0.04 2.12 1.56 2yx6B1 VAL 67 HG13 -0.12 -0.02 -0.20 -0.04 0.97 0.59 2yx6B1 VAL 67 HG23 -0.66 0.01 -0.23 -0.04 0.95 0.03 2yx6B1 LEU 68 H -0.17 0.57 0.26 -0.55 8.37 8.48 2yx6B1 LEU 68 HA -0.17 0.14 0.97 -0.75 4.35 4.53 2yx6B1 LEU 68 HB2 -0.18 -0.02 0.07 -0.04 1.64 1.46 2yx6B1 LEU 68 HB3 -0.16 -0.01 -0.06 -0.04 1.64 1.36 2yx6B1 LEU 68 HG -0.40 0.01 -0.18 -0.04 1.64 1.02 2yx6B1 LEU 68 HD13 -0.54 -0.00 -0.16 -0.04 0.93 0.20 2yx6B1 LEU 68 HD23 -0.28 0.01 -0.13 -0.04 0.89 0.46 2yx6B1 THR 69 H -0.18 0.65 0.28 -0.55 8.28 8.47 2yx6B1 THR 69 HA -0.06 0.18 0.97 -0.75 4.39 4.72 2yx6B1 THR 69 HB -0.08 -0.04 -0.12 -0.04 4.32 4.04 2yx6B1 THR 69 HG23 -0.08 -0.01 -0.31 -0.04 1.22 0.78 2yx6B1 TYR 70 H -0.01 0.22 0.11 -0.55 8.29 8.06 2yx6B1 TYR 70 HA -0.29 0.03 0.79 -0.75 4.56 4.34 2yx6B1 TYR 70 HB2 -0.08 0.14 0.08 -0.04 3.06 3.16 2yx6B1 TYR 70 HB3 -0.13 0.02 0.28 -0.04 2.98 3.12 2yx6B1 TYR 70 HD2 -0.01 0.16 -0.18 -0.04 7.15 7.07 2yx6B1 TYR 70 HE2 0.03 0.01 -0.05 -0.04 6.85 6.80 2yx6B1 GLY 71 H -0.01 0.38 0.28 -0.55 8.43 8.54 2yx6B1 GLY 71 HA2 -1.21 0.13 0.87 -0.51 4.01 3.29 2yx6B1 GLY 71 HA3 -0.07 0.13 0.38 -0.51 4.01 3.94 2yx6B1 ILE 72 H -0.08 0.38 0.18 -0.55 8.25 8.18 2yx6B1 ILE 72 HA 0.14 0.05 0.56 -0.75 4.18 4.17 2yx6B1 ILE 72 HB -0.14 0.08 -0.16 -0.04 1.89 1.62 2yx6B1 ILE 72 HG12 -0.03 0.09 -0.17 -0.04 1.49 1.35 2yx6B1 ILE 72 HG13 -0.03 -0.10 0.04 -0.04 1.21 1.09 2yx6B1 ILE 72 HG23 -0.19 0.01 -0.23 -0.04 0.93 0.49 2yx6B1 ILE 72 HD13 -0.56 0.01 -0.19 -0.04 0.88 0.10 2yx6B1 GLY 73 H 0.16 0.13 0.12 -0.55 8.43 8.30 2yx6B1 GLY 73 HA2 0.18 0.18 0.70 -0.51 4.01 4.56 2yx6B1 GLY 73 HA3 0.14 0.03 0.37 -0.51 4.01 4.04 2yx6B1 ARG 74 H 0.11 0.21 0.19 -0.55 8.46 8.41 2yx6B1 ARG 74 HA 0.10 0.13 0.42 -0.75 4.34 4.23 2yx6B1 ARG 74 HB2 0.07 0.07 0.17 -0.04 1.90 2.16 2yx6B1 ARG 74 HB3 0.07 -0.06 0.15 -0.04 1.80 1.92 2yx6B1 ARG 74 HG2 0.05 0.00 -0.29 -0.04 1.67 1.40 2yx6B1 ARG 74 HG3 0.06 0.04 0.03 -0.04 1.67 1.76 2yx6B1 ARG 74 HD2 0.03 0.03 0.01 -0.04 3.22 3.26 2yx6B1 ARG 74 HD3 0.04 -0.02 0.00 -0.04 3.22 3.20 2yx6B1 ARG 75 H 0.08 0.10 -0.09 -0.55 8.46 8.00 2yx6B1 ARG 75 HA 0.07 0.14 0.51 -0.75 4.34 4.30 2yx6B1 ARG 75 HB2 0.08 -0.04 0.05 -0.04 1.90 1.95 2yx6B1 ARG 75 HB3 0.08 0.09 -0.00 -0.04 1.80 1.93 2yx6B1 ARG 75 HG2 0.05 0.07 0.02 -0.04 1.67 1.77 2yx6B1 ARG 75 HG3 0.05 -0.08 0.02 -0.04 1.67 1.62 2yx6B1 ARG 75 HD2 0.05 -0.03 0.02 -0.04 3.22 3.22 2yx6B1 ARG 75 HD3 0.05 0.05 0.00 -0.04 3.22 3.28 2yx6B1 ALA 76 H 0.09 0.09 -0.30 -0.55 8.40 7.73 2yx6B1 ALA 76 HA 0.04 0.13 0.51 -0.75 4.34 4.27 2yx6B1 ALA 76 HB3 0.06 0.02 0.05 -0.04 1.41 1.49 2yx6B1 ILE 77 H 0.09 0.44 -0.15 -0.55 8.25 8.07 2yx6B1 ILE 77 HA 0.17 0.05 0.33 -0.75 4.18 3.97 2yx6B1 ILE 77 HB 0.08 0.12 0.13 -0.04 1.89 2.18 2yx6B1 ILE 77 HG12 0.00 0.01 -0.10 -0.04 1.49 1.36 2yx6B1 ILE 77 HG13 0.03 -0.04 -0.14 -0.04 1.21 1.02 2yx6B1 ILE 77 HG23 0.06 0.00 -0.15 -0.04 0.93 0.80 2yx6B1 ILE 77 HD13 0.11 -0.01 -0.15 -0.04 0.88 0.79 2yx6B1 GLU 78 H 0.09 0.42 -0.22 -0.55 8.60 8.33 2yx6B1 GLU 78 HA 0.06 0.05 0.37 -0.75 4.29 4.01 2yx6B1 GLU 78 HB2 0.04 0.05 0.11 -0.04 2.09 2.26 2yx6B1 GLU 78 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 2yx6B1 GLU 78 HG2 0.03 -0.01 0.01 -0.04 2.34 2.34 2yx6B1 GLU 78 HG3 0.05 0.09 0.06 -0.04 2.34 2.50 2yx6B1 TYR 79 H 0.14 0.26 -0.43 -0.55 8.29 7.71 2yx6B1 TYR 79 HA -0.04 0.05 0.39 -0.75 4.56 4.22 2yx6B1 TYR 79 HB2 -0.09 0.09 0.18 -0.04 3.06 3.20 2yx6B1 TYR 79 HB3 -0.29 0.02 0.09 -0.04 2.98 2.76 2yx6B1 TYR 79 HD2 -0.10 -0.00 -0.18 -0.04 7.15 6.82 2yx6B1 TYR 79 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.71 2yx6B1 PHE 80 H 0.15 0.51 -0.07 -0.55 8.34 8.37 2yx6B1 PHE 80 HA 0.12 0.00 0.37 -0.75 4.62 4.36 2yx6B1 PHE 80 HB2 -0.01 0.13 0.14 -0.04 3.15 3.38 2yx6B1 PHE 80 HB3 0.01 0.13 -0.12 -0.04 3.06 3.03 2yx6B1 PHE 80 HD2 -0.07 0.05 -0.11 -0.04 7.28 7.10 2yx6B1 PHE 80 HE2 -0.43 -0.04 -0.10 -0.04 7.38 6.76 2yx6B1 PHE 80 HZ 0.40 -0.05 -0.21 -0.04 7.32 7.42 2yx6B1 ASN 81 H 0.16 0.30 -0.36 -0.55 8.53 8.08 2yx6B1 ASN 81 HA 0.09 0.22 0.14 -0.75 4.76 4.46 2yx6B1 ASN 81 HB2 0.06 0.01 0.12 -0.04 2.88 3.03 2yx6B1 ASN 81 HB3 0.04 -0.06 -0.05 -0.04 2.79 2.69 2yx6B1 ASN 81 HD21 0.05 -0.07 -0.06 -0.04 7.03 6.91 2yx6B1 ASN 81 HD22 0.05 -0.06 -0.06 -0.04 7.74 7.63 2yx6B1 SER 82 H 0.01 0.49 -0.23 -0.55 8.46 8.19 2yx6B1 SER 82 HA -0.01 0.04 0.72 -0.75 4.49 4.48 2yx6B1 SER 82 HB2 -0.12 -0.05 0.04 -0.04 3.95 3.78 2yx6B1 SER 82 HB3 -0.08 -0.09 0.14 -0.04 3.93 3.86 2yx6B1 LEU 83 H 0.08 0.43 -0.39 -0.55 8.37 7.94 2yx6B1 LEU 83 HA 0.04 0.08 0.70 -0.75 4.35 4.41 2yx6B1 LEU 83 HB2 0.17 0.09 0.10 -0.04 1.64 1.96 2yx6B1 LEU 83 HB3 0.11 -0.05 0.14 -0.04 1.64 1.79 2yx6B1 LEU 83 HG 0.19 0.29 -0.02 -0.04 1.64 2.06 2yx6B1 LEU 83 HD13 0.16 -0.05 -0.15 -0.04 0.93 0.85 2yx6B1 LEU 83 HD23 0.10 -0.02 -0.09 -0.04 0.89 0.84 2yx6B1 GLY 84 H 0.06 0.39 -0.42 -0.55 8.43 7.91 2yx6B1 GLY 84 HA2 0.04 -0.00 0.25 -0.51 4.01 3.79 2yx6B1 GLY 84 HA3 0.04 0.05 0.49 -0.51 4.01 4.07 2yx6B1 ILE 85 H 0.12 0.46 -0.14 -0.55 8.25 8.14 2yx6B1 ILE 85 HA 0.05 0.29 0.81 -0.75 4.18 4.58 2yx6B1 ILE 85 HB 0.31 -0.05 0.01 -0.04 1.89 2.12 2yx6B1 ILE 85 HG12 0.09 0.21 -0.12 -0.04 1.49 1.64 2yx6B1 ILE 85 HG13 0.12 0.07 -0.39 -0.04 1.21 0.97 2yx6B1 ILE 85 HG23 -0.10 -0.05 -0.42 -0.04 0.93 0.32 2yx6B1 ILE 85 HD13 0.28 -0.06 -0.11 -0.04 0.88 0.95 2yx6B1 SER 86 H 0.00 0.55 0.28 -0.55 8.46 8.74 2yx6B1 SER 86 HA 0.01 0.07 0.66 -0.75 4.49 4.48 2yx6B1 SER 86 HB2 0.02 0.04 0.04 -0.04 3.95 4.02 2yx6B1 SER 86 HB3 0.01 0.03 0.15 -0.04 3.93 4.07 2yx6B1 VAL 87 H -0.03 0.22 0.16 -0.55 8.24 8.04 2yx6B1 VAL 87 HA -0.19 0.25 1.09 -0.75 4.13 4.52 2yx6B1 VAL 87 HB -0.07 -0.05 0.04 -0.04 2.12 2.00 2yx6B1 VAL 87 HG13 -0.23 -0.02 -0.28 -0.04 0.97 0.40 2yx6B1 VAL 87 HG23 -0.27 0.01 -0.25 -0.04 0.95 0.40 2yx6B1 VAL 88 H -0.15 0.78 0.40 -0.55 8.24 8.73 2yx6B1 VAL 88 HA -0.05 0.13 0.89 -0.75 4.13 4.35 2yx6B1 VAL 88 HB -0.10 -0.06 0.15 -0.04 2.12 2.07 2yx6B1 VAL 88 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.83 2yx6B1 VAL 88 HG23 0.03 0.01 -0.12 -0.04 0.95 0.83 2yx6B1 THR 89 H -0.09 0.17 0.18 -0.55 8.28 7.99 2yx6B1 THR 89 HA -0.51 0.22 0.69 -0.75 4.39 4.03 2yx6B1 THR 89 HB -1.34 0.09 0.10 -0.04 4.32 3.13 2yx6B1 THR 89 HG23 -0.16 -0.01 -0.22 -0.04 1.22 0.78 2yx6B1 GLY 90 H -1.13 0.70 0.42 -0.55 8.43 7.88 2yx6B1 GLY 90 HA2 -0.68 -0.00 0.41 -0.51 4.01 3.24 2yx6B1 GLY 90 HA3 -0.17 0.07 0.42 -0.51 4.01 3.82 2yx6B1 VAL 91 H -0.19 0.48 -0.17 -0.55 8.24 7.80 2yx6B1 VAL 91 HA -0.02 0.16 0.63 -0.75 4.13 4.14 2yx6B1 VAL 91 HB -0.08 0.01 -0.22 -0.04 2.12 1.78 2yx6B1 VAL 91 HG13 -0.09 -0.01 -0.20 -0.04 0.97 0.64 2yx6B1 VAL 91 HG23 -0.09 0.01 -0.22 -0.04 0.95 0.61 2yx6B1 TYR 92 H -0.24 0.34 0.21 -0.55 8.29 8.05 2yx6B1 TYR 92 HA -0.02 0.15 0.79 -0.75 4.56 4.73 2yx6B1 TYR 92 HB2 -0.13 -0.09 0.05 -0.04 3.06 2.85 2yx6B1 TYR 92 HB3 0.05 0.06 -0.21 -0.04 2.98 2.83 2yx6B1 TYR 92 HD2 0.05 0.04 -0.13 -0.04 7.15 7.07 2yx6B1 TYR 92 HE2 0.01 -0.03 -0.29 -0.04 6.85 6.49 2yx6B1 GLY 93 H 0.06 0.12 0.16 -0.55 8.43 8.22 2yx6B1 GLY 93 HA2 0.04 0.02 0.32 -0.51 4.01 3.88 2yx6B1 GLY 93 HA3 -0.05 0.18 0.62 -0.51 4.01 4.26 2yx6B1 ARG 94 H -0.04 0.13 0.16 -0.55 8.46 8.16 2yx6B1 ARG 94 HA -0.04 0.31 0.40 -0.75 4.34 4.26 2yx6B1 ARG 94 HB2 -0.03 0.04 0.08 -0.04 1.90 1.95 2yx6B1 ARG 94 HB3 -0.04 -0.06 0.16 -0.04 1.80 1.82 2yx6B1 ARG 94 HG2 -0.03 -0.20 -0.07 -0.04 1.67 1.33 2yx6B1 ARG 94 HG3 -0.04 0.10 -0.04 -0.04 1.67 1.66 2yx6B1 ARG 94 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.16 2yx6B1 ARG 94 HD3 -0.02 0.01 0.06 -0.04 3.22 3.23 2yx6B1 ILE 95 H -0.05 0.66 0.17 -0.55 8.25 8.48 2yx6B1 ILE 95 HA -0.07 0.03 0.00 -0.75 4.18 3.40 2yx6B1 ILE 95 HB -0.06 0.09 -0.01 -0.04 1.89 1.87 2yx6B1 ILE 95 HG12 -0.08 0.01 -0.21 -0.04 1.49 1.17 2yx6B1 ILE 95 HG13 -0.07 -0.03 -0.30 -0.04 1.21 0.77 2yx6B1 ILE 95 HG23 -0.07 -0.00 -0.17 -0.04 0.93 0.65 2yx6B1 ILE 95 HD13 -0.10 0.04 -0.34 -0.04 0.88 0.44 2yx6B1 SER 96 H -0.04 0.23 -0.09 -0.55 8.46 8.02 2yx6B1 SER 96 HA -0.02 0.05 0.30 -0.75 4.49 4.06 2yx6B1 SER 96 HB2 -0.01 -0.00 0.04 -0.04 3.95 3.94 2yx6B1 SER 96 HB3 -0.02 0.28 0.17 -0.04 3.93 4.31 2yx6B1 ASP 97 H -0.03 0.13 -0.24 -0.55 8.40 7.70 2yx6B1 ASP 97 HA -0.02 0.06 0.41 -0.75 4.63 4.32 2yx6B1 ASP 97 HB2 -0.05 0.18 0.14 -0.04 2.71 2.93 2yx6B1 ASP 97 HB3 -0.05 0.02 0.02 -0.04 2.70 2.65 2yx6B1 VAL 98 H -0.06 0.51 -0.17 -0.55 8.24 7.97 2yx6B1 VAL 98 HA -0.06 -0.01 0.35 -0.75 4.13 3.66 2yx6B1 VAL 98 HB -0.07 0.09 -0.03 -0.04 2.12 2.07 2yx6B1 VAL 98 HG13 -0.08 -0.01 -0.24 -0.04 0.97 0.60 2yx6B1 VAL 98 HG23 -0.11 0.00 -0.25 -0.04 0.95 0.54 2yx6B1 ILE 99 H -0.02 0.65 -0.25 -0.55 8.25 8.07 2yx6B1 ILE 99 HA 0.04 -0.00 0.30 -0.75 4.18 3.76 2yx6B1 ILE 99 HB -0.00 0.09 0.10 -0.04 1.89 2.04 2yx6B1 ILE 99 HG12 -0.05 -0.02 -0.11 -0.04 1.49 1.26 2yx6B1 ILE 99 HG13 -0.05 0.03 -0.08 -0.04 1.21 1.06 2yx6B1 ILE 99 HG23 0.04 -0.01 -0.19 -0.04 0.93 0.73 2yx6B1 ILE 99 HD13 -0.03 -0.03 -0.19 -0.04 0.88 0.58 2yx6B1 LYS 100 H 0.01 0.49 -0.09 -0.55 8.42 8.27 2yx6B1 LYS 100 HA 0.02 0.03 0.47 -0.75 4.32 4.09 2yx6B1 LYS 100 HB2 -0.00 0.09 0.19 -0.04 1.87 2.10 2yx6B1 LYS 100 HB3 0.00 -0.03 0.00 -0.04 1.79 1.72 2yx6B1 LYS 100 HG2 0.01 -0.01 0.04 -0.04 1.46 1.46 2yx6B1 LYS 100 HG3 0.00 0.06 0.06 -0.04 1.46 1.55 2yx6B1 LYS 100 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 2yx6B1 LYS 100 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.54 2yx6B1 LYS 100 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 2yx6B1 LYS 100 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 2yx6B1 ALA 101 H 0.01 0.55 -0.17 -0.55 8.40 8.24 2yx6B1 ALA 101 HA 0.00 0.02 0.36 -0.75 4.34 3.97 2yx6B1 ALA 101 HB3 -0.01 0.06 0.05 -0.04 1.41 1.47 2yx6B1 PHE 102 H 0.16 0.63 -0.14 -0.55 8.34 8.44 2yx6B1 PHE 102 HA -0.03 -0.02 0.36 -0.75 4.62 4.17 2yx6B1 PHE 102 HB2 -0.04 -0.01 0.01 -0.04 3.15 3.06 2yx6B1 PHE 102 HB3 -0.03 0.13 0.07 -0.04 3.06 3.20 2yx6B1 PHE 102 HD2 -0.02 -0.00 -0.13 -0.04 7.28 7.09 2yx6B1 PHE 102 HE2 -0.02 0.01 -0.11 -0.04 7.38 7.22 2yx6B1 PHE 102 HZ -0.01 0.00 -0.11 -0.04 7.32 7.16 2yx6B1 ILE 103 H 0.12 0.51 -0.21 -0.55 8.25 8.12 2yx6B1 ILE 103 HA -0.13 0.03 0.35 -0.75 4.18 3.68 2yx6B1 ILE 103 HB 0.03 0.14 0.16 -0.04 1.89 2.19 2yx6B1 ILE 103 HG12 0.07 0.03 -0.02 -0.04 1.49 1.52 2yx6B1 ILE 103 HG13 0.19 0.02 -0.01 -0.04 1.21 1.37 2yx6B1 ILE 103 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 2yx6B1 ILE 103 HD13 0.06 -0.05 -0.23 -0.04 0.88 0.62 2yx6B1 GLY 104 H -0.03 0.35 -0.38 -0.55 8.43 7.82 2yx6B1 GLY 104 HA2 -0.05 0.08 0.51 -0.51 4.01 4.05 2yx6B1 GLY 104 HA3 -0.03 -0.02 0.30 -0.51 4.01 3.74 2yx6B1 GLY 105 H -0.16 0.41 -0.79 -0.55 8.43 7.35 2yx6B1 GLY 105 HA2 -0.17 0.05 0.29 -0.51 4.01 3.67 2yx6B1 GLY 105 HA3 -0.09 -0.03 0.40 -0.51 4.01 3.78 2yx6B1 LYS 106 H -0.03 0.41 -0.41 -0.55 8.42 7.84 2yx6B1 LYS 106 HA -0.00 0.12 0.84 -0.75 4.32 4.52 2yx6B1 LYS 106 HB2 -0.01 0.11 -0.09 -0.04 1.87 1.84 2yx6B1 LYS 106 HB3 -0.01 -0.07 0.15 -0.04 1.79 1.82 2yx6B1 LYS 106 HG2 0.01 -0.01 -0.11 -0.04 1.46 1.31 2yx6B1 LYS 106 HG3 0.01 0.01 -0.01 -0.04 1.46 1.43 2yx6B1 LYS 106 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.66 2yx6B1 LYS 106 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.56 2yx6B1 LYS 106 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 2yx6B1 LYS 106 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 2yx6B1 LEU 107 H 0.02 0.14 -0.06 -0.55 8.37 7.92 2yx6B1 LEU 107 HA -0.01 0.07 0.44 -0.75 4.35 4.10 2yx6B1 LEU 107 HB2 0.03 0.00 -0.04 -0.04 1.64 1.59 2yx6B1 LEU 107 HB3 -0.01 0.01 -0.18 -0.04 1.64 1.41 2yx6B1 LEU 107 HG 0.10 0.05 -0.36 -0.04 1.64 1.40 2yx6B1 LEU 107 HD13 0.21 -0.00 -0.11 -0.04 0.93 0.99 2yx6B1 LEU 107 HD23 0.03 0.00 -0.11 -0.04 0.89 0.77 2yx6B1 LYS 108 H -0.09 0.16 0.09 -0.55 8.42 8.02 2yx6B1 LYS 108 HA -0.02 0.11 0.70 -0.75 4.32 4.35 2yx6B1 LYS 108 HB2 -0.31 -0.03 0.21 -0.04 1.87 1.69 2yx6B1 LYS 108 HB3 -0.12 -0.00 0.03 -0.04 1.79 1.66 2yx6B1 LYS 108 HG2 -0.06 0.08 -0.06 -0.04 1.46 1.38 2yx6B1 LYS 108 HG3 -0.10 -0.03 0.02 -0.04 1.46 1.31 2yx6B1 LYS 108 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.59 2yx6B1 LYS 108 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 2yx6B1 LYS 108 HE2 -0.00 0.11 -0.13 -0.04 2.99 2.93 2yx6B1 LYS 108 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.88 2yx6B1 ILE 109 H -0.08 0.24 0.04 -0.55 8.25 7.90 2yx6B1 ILE 109 HA -0.00 0.33 0.83 -0.75 4.18 4.58 2yx6B1 ILE 109 HB -0.41 -0.01 -0.03 -0.04 1.89 1.39 2yx6B1 ILE 109 HG12 -0.08 0.10 -0.29 -0.04 1.49 1.18 2yx6B1 ILE 109 HG13 -0.07 -0.12 -0.63 -0.04 1.21 0.35 2yx6B1 ILE 109 HG23 -0.33 -0.04 -0.26 -0.04 0.93 0.26 2yx6B1 ILE 109 HD13 -0.01 0.01 -0.12 -0.04 0.88 0.72 2yx6B1 ASP 110 H 0.15 0.96 0.33 -0.55 8.40 9.30 2yx6B1 ASP 110 HA 0.05 0.10 0.85 -0.75 4.63 4.87 2yx6B1 ASP 110 HB2 0.07 0.05 0.05 -0.04 2.71 2.84 2yx6B1 ASP 110 HB3 0.21 0.01 0.22 -0.04 2.70 3.09 2yx6B1 TYR 111 H 0.06 0.27 0.13 -0.55 8.29 8.20 2yx6B1 TYR 111 HA 0.17 0.11 0.19 -0.75 4.56 4.27 2yx6B1 TYR 111 HB2 0.04 -0.01 0.09 -0.04 3.06 3.14 2yx6B1 TYR 111 HB3 0.03 0.01 0.08 -0.04 2.98 3.06 2yx6B1 TYR 111 HD2 0.08 -0.01 0.03 -0.04 7.15 7.21 2yx6B1 TYR 111 HE2 0.06 0.01 0.01 -0.04 6.85 6.90 2yx6B1 ASP 112 H 0.11 0.05 -0.42 -0.55 8.40 7.59 2yx6B1 ASP 112 HA -0.09 0.18 0.71 -0.75 4.63 4.68 2yx6B1 ASP 112 HB2 0.04 -0.03 0.02 -0.04 2.71 2.70 2yx6B1 ASP 112 HB3 0.03 0.04 0.02 -0.04 2.70 2.75 2yx6B1 TRP 113 H 0.02 0.37 -0.48 -0.55 7.97 7.34 2yx6B1 TRP 113 HA -0.12 0.04 0.08 -0.75 4.62 3.87 2yx6B1 TRP 113 HB2 -1.22 -0.06 -0.01 -0.04 3.23 1.90 2yx6B1 TRP 113 HB3 -0.47 0.17 0.16 -0.04 3.23 3.04 2yx6B1 TRP 113 HD1 -0.15 0.22 0.01 -0.04 7.22 7.26 2yx6B1 TRP 113 HE1 -0.07 -0.00 -0.08 -0.04 10.20 10.00 2yx6B1 TRP 113 HE3 -0.27 0.00 -0.43 -0.04 7.59 6.85 2yx6B1 TRP 113 HZ2 -0.05 -0.00 0.00 -0.04 7.44 7.35 2yx6B1 TRP 113 HZ3 -0.06 -0.05 0.03 -0.04 7.13 7.01 2yx6B1 TRP 113 HH2 -0.03 0.14 0.10 -0.04 7.19 7.35 2yx6B1 LYS 114 H -1.07 0.06 -0.28 -0.55 8.42 6.58 2yx6B1 LYS 114 HA -0.19 0.23 0.60 -0.75 4.32 4.21 2yx6B1 LYS 114 HB2 -0.43 -0.01 0.10 -0.04 1.87 1.49 2yx6B1 LYS 114 HB3 -2.25 -0.02 0.02 -0.04 1.79 -0.50 2yx6B1 LYS 114 HG2 -0.84 0.01 0.04 -0.04 1.46 0.63 2yx6B1 LYS 114 HG3 -0.41 0.01 -0.04 -0.04 1.46 0.97 2yx6B1 LYS 114 HD2 -0.22 -0.02 0.00 -0.04 1.69 1.42 2yx6B1 LYS 114 HD3 -0.37 -0.01 0.02 -0.04 1.68 1.28 2yx6B1 LYS 114 HE2 -0.23 0.02 0.01 -0.04 2.99 2.75 2yx6B1 LYS 114 HE3 -0.18 0.01 -0.02 -0.04 2.99 2.75 2yx6B1 GLU 115 H -0.22 0.08 -0.10 -0.55 8.60 7.82 2yx6B1 GLU 115 HA -0.05 0.00 0.68 -0.75 4.29 4.17 2yx6B1 GLU 115 HB2 -0.03 -0.02 0.08 -0.04 2.09 2.07 2yx6B1 GLU 115 HB3 -0.09 -0.06 0.12 -0.04 1.99 1.93 2yx6B1 GLU 115 HG2 -0.06 0.01 0.13 -0.04 2.34 2.37 2yx6B1 GLU 115 HG3 -0.02 0.07 0.17 -0.04 2.34 2.52 2yx6B1 LYS 116 H 0.03 0.10 0.15 -0.55 8.42 8.14 2yx6B1 LYS 116 HA 0.08 -0.04 0.20 -0.75 4.32 3.80 2yx6B1 LYS 116 HB2 0.09 0.43 0.65 -0.04 1.87 2.99 2yx6B1 LYS 116 HB3 0.17 0.09 -0.11 -0.04 1.79 1.90 2yx6B1 LYS 116 HG2 0.12 -0.06 0.04 -0.04 1.46 1.51 2yx6B1 LYS 116 HG3 0.07 -0.04 0.05 -0.04 1.46 1.50 2yx6B1 LYS 116 HD2 0.15 -0.01 -0.00 -0.04 1.69 1.79 2yx6B1 LYS 116 HD3 0.05 -0.07 0.01 -0.04 1.68 1.63 2yx6B1 LYS 116 HE2 0.08 -0.08 -0.02 -0.04 2.99 2.93 2yx6B1 LYS 116 HE3 0.05 -0.05 0.01 -0.04 2.99 2.96