============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 9 1.000 17.509 28.875 -10.224 -99.200 -91.000 PHE 16 1.000 20.724 21.641 0.571 -99.200 -91.000 PHE 20 1.000 22.084 18.065 4.143 -99.200 -91.000 PHE 37 1.000 18.705 23.323 -2.354 -99.200 -91.000 PHE 38 1.000 15.023 17.776 -3.026 -99.200 -91.000 PHE 45 1.000 14.418 24.341 -10.526 -99.200 -91.000 HIS 48 0.900 15.100 33.179 -12.890 -99.200 -91.000 TRP 51 1.040 14.402 28.354 -15.079 -99.200 -91.000 TRP6 51 1.020 14.728 26.055 -15.613 -99.200 -91.000 TYR 69 0.840 24.337 18.441 -9.000 -99.200 -91.000 PHE 75 1.000 22.824 6.469 -2.023 -99.200 -91.000 PHE 79 1.000 20.691 3.552 0.916 -99.200 -91.000 PHE 93 1.000 20.841 -10.859 2.345 -99.200 -91.000 PHE 102 1.000 10.627 -21.604 5.581 -99.200 -91.000 PHE 114 1.000 -7.042 -13.731 -8.254 -99.200 -91.000 TRP 120 1.040 2.677 -13.143 -9.448 -99.200 -91.000 TRP6 120 1.020 2.507 -14.863 -7.851 -99.200 -91.000 TYR 133 0.840 17.721 2.643 -11.657 -99.200 -91.000 PHE 171 1.000 -0.111 -4.823 -5.209 -99.200 -91.000 TYR 177 0.840 5.759 -16.578 -3.641 -99.200 -91.000 HIS 188 0.900 14.439 0.009 8.213 -99.200 -91.000 TYR 193 0.840 17.780 7.937 -0.663 -99.200 -91.000 TYR 197 0.840 16.994 12.260 2.639 -99.200 -91.000 TYR 209 0.840 -3.398 1.200 -2.327 -99.200 -91.000 PHE 210 1.000 -0.568 0.074 -6.255 -99.200 -91.000 PHE 211 1.000 7.395 4.514 0.173 -99.200 -91.000 PHE 220 1.000 3.131 -11.351 6.623 -99.200 -91.000 PHE 236 1.000 9.063 -19.769 11.032 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2efeA1 MET 17 HA 0.16 -0.03 0.18 -0.75 4.52 4.07 2efeA1 MET 17 HB2 0.03 -0.02 0.02 -0.04 2.15 2.14 2efeA1 MET 17 HB3 0.02 0.03 -0.09 -0.04 2.03 1.95 2efeA1 MET 17 HG2 0.18 -0.01 0.02 -0.04 2.63 2.78 2efeA1 MET 17 HG3 0.04 0.02 -0.02 -0.04 2.56 2.56 2efeA1 MET 17 HE3 0.30 0.01 -0.02 -0.04 2.10 2.35 2efeA1 ARG 18 H 0.02 0.16 0.09 -0.55 8.46 8.17 2efeA1 ARG 18 HA 0.02 0.15 0.68 -0.75 4.34 4.43 2efeA1 ARG 18 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 2efeA1 ARG 18 HB3 0.01 -0.01 -0.00 -0.04 1.80 1.76 2efeA1 ARG 18 HG2 0.02 0.01 0.02 -0.04 1.67 1.68 2efeA1 ARG 18 HG3 0.01 0.01 -0.04 -0.04 1.67 1.60 2efeA1 ARG 18 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 2efeA1 ARG 18 HD3 0.01 0.00 0.00 -0.04 3.22 3.19 2efeA1 LYS 19 H -0.00 0.09 -0.08 -0.55 8.42 7.88 2efeA1 LYS 19 HA -0.01 0.11 0.44 -0.75 4.32 4.11 2efeA1 LYS 19 HB2 -0.04 0.03 0.06 -0.04 1.87 1.88 2efeA1 LYS 19 HB3 -0.05 -0.10 0.00 -0.04 1.79 1.61 2efeA1 LYS 19 HG2 -0.03 -0.01 0.06 -0.04 1.46 1.44 2efeA1 LYS 19 HG3 -0.07 0.04 0.04 -0.04 1.46 1.42 2efeA1 LYS 19 HD2 -0.06 -0.02 0.03 -0.04 1.69 1.61 2efeA1 LYS 19 HD3 -0.03 0.03 0.07 -0.04 1.68 1.72 2efeA1 LYS 19 HE2 -0.04 0.01 0.02 -0.04 2.99 2.94 2efeA1 LYS 19 HE3 -0.03 0.01 0.01 -0.04 2.99 2.94 2efeA1 PRO 20 HA 0.01 0.14 0.30 -0.51 4.44 4.38 2efeA1 PRO 20 HB2 -0.00 0.03 0.02 -0.04 2.28 2.28 2efeA1 PRO 20 HB3 0.00 0.07 0.13 -0.04 2.02 2.18 2efeA1 PRO 20 HG2 -0.02 0.00 0.06 -0.04 2.03 2.04 2efeA1 PRO 20 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 2efeA1 PRO 20 HD2 -0.02 0.05 0.21 -0.04 3.68 3.88 2efeA1 PRO 20 HD3 -0.01 0.20 0.22 -0.04 3.65 4.02 2efeA1 SER 21 H -0.03 0.09 -0.30 -0.55 8.46 7.68 2efeA1 SER 21 HA -0.02 0.12 0.61 -0.75 4.49 4.44 2efeA1 SER 21 HB2 -0.05 0.02 0.02 -0.04 3.95 3.90 2efeA1 SER 21 HB3 -0.04 0.02 0.07 -0.04 3.93 3.94 2efeA1 ALA 22 H 0.00 0.44 -0.26 -0.55 8.40 8.04 2efeA1 ALA 22 HA -0.03 0.05 0.49 -0.75 4.34 4.10 2efeA1 ALA 22 HB3 0.14 0.06 0.05 -0.04 1.41 1.62 2efeA1 GLY 23 H 0.02 0.32 -0.67 -0.55 8.43 7.56 2efeA1 GLY 23 HA2 0.05 0.08 0.31 -0.51 4.01 3.94 2efeA1 GLY 23 HA3 0.04 0.11 0.28 -0.51 4.01 3.93 2efeA1 ASP 24 H 0.04 0.21 -0.17 -0.55 8.40 7.93 2efeA1 ASP 24 HA 0.10 0.07 0.48 -0.75 4.63 4.52 2efeA1 ASP 24 HB2 0.05 0.05 0.07 -0.04 2.71 2.83 2efeA1 ASP 24 HB3 0.10 0.03 0.04 -0.04 2.70 2.83 2efeA1 PHE 25 H 0.17 0.18 -0.20 -0.55 8.34 7.94 2efeA1 PHE 25 HA 0.02 0.08 0.68 -0.75 4.62 4.65 2efeA1 PHE 25 HB2 0.09 0.08 0.17 -0.04 3.15 3.45 2efeA1 PHE 25 HB3 0.08 0.01 -0.04 -0.04 3.06 3.08 2efeA1 PHE 25 HD2 0.10 -0.01 -0.00 -0.04 7.28 7.32 2efeA1 PHE 25 HE2 -0.21 0.00 -0.03 -0.04 7.38 7.10 2efeA1 PHE 25 HZ -0.25 0.36 -0.18 -0.04 7.32 7.21 2efeA1 VAL 26 H 0.19 0.56 -0.08 -0.55 8.24 8.36 2efeA1 VAL 26 HA 0.10 0.01 0.41 -0.75 4.13 3.89 2efeA1 VAL 26 HB 0.09 0.14 0.16 -0.04 2.12 2.47 2efeA1 VAL 26 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.88 2efeA1 VAL 26 HG23 0.08 0.05 0.02 -0.04 0.95 1.05 2efeA1 LYS 27 H 0.11 0.52 0.01 -0.55 8.42 8.51 2efeA1 LYS 27 HA 0.09 0.03 0.44 -0.75 4.32 4.12 2efeA1 LYS 27 HB2 0.10 0.05 0.13 -0.04 1.87 2.10 2efeA1 LYS 27 HB3 0.08 -0.02 -0.00 -0.04 1.79 1.81 2efeA1 LYS 27 HG2 0.07 -0.03 0.04 -0.04 1.46 1.50 2efeA1 LYS 27 HG3 0.07 0.16 0.04 -0.04 1.46 1.70 2efeA1 LYS 27 HD2 0.06 -0.02 -0.03 -0.04 1.69 1.66 2efeA1 LYS 27 HD3 0.06 -0.01 -0.00 -0.04 1.68 1.68 2efeA1 LYS 27 HE2 0.05 0.00 -0.01 -0.04 2.99 2.99 2efeA1 LYS 27 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 2efeA1 SER 28 H 0.15 0.34 -0.45 -0.55 8.46 7.96 2efeA1 SER 28 HA 0.14 0.02 0.40 -0.75 4.49 4.31 2efeA1 SER 28 HB2 0.15 0.04 0.14 -0.04 3.95 4.23 2efeA1 SER 28 HB3 0.14 0.14 0.22 -0.04 3.93 4.39 2efeA1 ILE 29 H 0.17 0.56 -0.04 -0.55 8.25 8.39 2efeA1 ILE 29 HA 0.47 0.03 0.45 -0.75 4.18 4.37 2efeA1 ILE 29 HB 0.17 0.10 0.13 -0.04 1.89 2.25 2efeA1 ILE 29 HG12 0.22 -0.06 0.04 -0.04 1.49 1.65 2efeA1 ILE 29 HG13 0.09 0.08 0.10 -0.04 1.21 1.44 2efeA1 ILE 29 HG23 0.39 -0.02 -0.02 -0.04 0.93 1.24 2efeA1 ILE 29 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 2efeA1 LYS 30 H 0.15 0.42 -0.32 -0.55 8.42 8.12 2efeA1 LYS 30 HA 0.14 0.03 0.47 -0.75 4.32 4.22 2efeA1 LYS 30 HB2 0.11 0.12 0.15 -0.04 1.87 2.20 2efeA1 LYS 30 HB3 0.09 -0.05 0.01 -0.04 1.79 1.80 2efeA1 LYS 30 HG2 0.20 -0.04 -0.00 -0.04 1.46 1.57 2efeA1 LYS 30 HG3 0.15 0.11 0.03 -0.04 1.46 1.71 2efeA1 LYS 30 HD2 0.09 0.00 -0.06 -0.04 1.69 1.68 2efeA1 LYS 30 HD3 0.10 -0.03 -0.02 -0.04 1.68 1.69 2efeA1 LYS 30 HE2 0.20 -0.01 -0.02 -0.04 2.99 3.11 2efeA1 LYS 30 HE3 0.10 0.01 -0.04 -0.04 2.99 3.02 2efeA1 SER 31 H 0.11 0.62 -0.01 -0.55 8.46 8.64 2efeA1 SER 31 HA 0.05 0.02 0.59 -0.75 4.49 4.40 2efeA1 SER 31 HB2 0.06 -0.05 0.12 -0.04 3.95 4.04 2efeA1 SER 31 HB3 0.08 0.10 0.14 -0.04 3.93 4.21 2efeA1 PHE 32 H 0.14 0.27 -0.60 -0.55 8.34 7.60 2efeA1 PHE 32 HA -0.10 0.08 0.61 -0.75 4.62 4.46 2efeA1 PHE 32 HB2 -0.50 0.03 0.09 -0.04 3.15 2.73 2efeA1 PHE 32 HB3 -0.55 0.25 0.18 -0.04 3.06 2.90 2efeA1 PHE 32 HD2 -0.43 0.03 -0.04 -0.04 7.28 6.80 2efeA1 PHE 32 HE2 -0.24 -0.01 -0.09 -0.04 7.38 7.00 2efeA1 PHE 32 HZ -0.19 -0.04 -0.17 -0.04 7.32 6.88 2efeA1 ILE 33 H 0.02 0.41 0.04 -0.55 8.25 8.16 2efeA1 ILE 33 HA -0.32 0.03 0.40 -0.75 4.18 3.54 2efeA1 ILE 33 HB 0.01 0.07 0.17 -0.04 1.89 2.10 2efeA1 ILE 33 HG12 0.12 0.33 0.19 -0.04 1.49 2.09 2efeA1 ILE 33 HG13 0.04 -0.03 0.04 -0.04 1.21 1.22 2efeA1 ILE 33 HG23 -0.07 -0.01 -0.07 -0.04 0.93 0.74 2efeA1 ILE 33 HD13 -0.01 -0.03 0.02 -0.04 0.88 0.82 2efeA1 VAL 34 H -0.02 0.52 -0.15 -0.55 8.24 8.04 2efeA1 VAL 34 HA -0.02 0.06 0.54 -0.75 4.13 3.95 2efeA1 VAL 34 HB 0.00 0.05 0.11 -0.04 2.12 2.24 2efeA1 VAL 34 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 2efeA1 VAL 34 HG23 0.02 0.04 0.04 -0.04 0.95 1.00 2efeA1 SER 35 H -0.07 0.29 -0.47 -0.55 8.46 7.67 2efeA1 SER 35 HA -0.05 0.02 0.45 -0.75 4.49 4.16 2efeA1 SER 35 HB2 -0.05 0.08 0.20 -0.04 3.95 4.15 2efeA1 SER 35 HB3 -0.03 -0.10 0.16 -0.04 3.93 3.92 2efeA1 PHE 36 H -0.08 0.22 -0.74 -0.55 8.34 7.19 2efeA1 PHE 36 HA -0.28 0.08 0.60 -0.75 4.62 4.26 2efeA1 PHE 36 HB2 -0.61 0.12 0.09 -0.04 3.15 2.71 2efeA1 PHE 36 HB3 -0.27 0.04 0.01 -0.04 3.06 2.81 2efeA1 PHE 36 HD2 -0.55 0.04 -0.09 -0.04 7.28 6.64 2efeA1 PHE 36 HE2 -0.00 -0.05 -0.05 -0.04 7.38 7.23 2efeA1 PHE 36 HZ 0.06 0.03 0.05 -0.04 7.32 7.42 2efeA1 SER 37 H -0.03 0.29 -0.11 -0.55 8.46 8.07 2efeA1 SER 37 HA -0.04 0.09 0.44 -0.75 4.49 4.23 2efeA1 SER 37 HB2 -0.02 -0.04 0.09 -0.04 3.95 3.94 2efeA1 SER 37 HB3 -0.01 0.00 0.13 -0.04 3.93 4.01 2efeA1 ASN 38 H -0.09 0.15 -0.63 -0.55 8.53 7.41 2efeA1 ASN 38 HA -0.06 0.02 0.28 -0.75 4.76 4.26 2efeA1 ASN 38 HB2 -0.09 0.25 -0.02 -0.04 2.88 2.99 2efeA1 ASN 38 HB3 -0.06 -0.06 0.09 -0.04 2.79 2.72 2efeA1 ASN 38 HD21 -0.02 -0.05 -0.02 -0.04 7.03 6.90 2efeA1 ASN 38 HD22 -0.04 0.04 0.06 -0.04 7.74 7.76 2efeA1 ASN 39 H -0.15 0.37 -0.81 -0.55 8.53 7.39 2efeA1 ASN 39 HA -0.09 0.04 0.74 -0.75 4.76 4.70 2efeA1 ASN 39 HB2 -0.25 0.03 -0.10 -0.04 2.88 2.53 2efeA1 ASN 39 HB3 -0.13 -0.06 0.03 -0.04 2.79 2.59 2efeA1 ASN 39 HD21 -0.22 0.04 -0.07 -0.04 7.03 6.74 2efeA1 ASN 39 HD22 -0.44 0.08 -0.04 -0.04 7.74 7.30 2efeA1 ALA 40 H -0.07 0.05 0.08 -0.55 8.40 7.92 2efeA1 ALA 40 HA -0.05 0.12 0.55 -0.75 4.34 4.21 2efeA1 ALA 40 HB3 -0.04 -0.01 0.11 -0.04 1.41 1.43 2efeA1 PRO 41 HA -0.04 -0.00 0.41 -0.51 4.44 4.30 2efeA1 PRO 41 HB2 -0.01 -0.05 0.12 -0.04 2.28 2.30 2efeA1 PRO 41 HB3 0.01 0.13 0.13 -0.04 2.02 2.25 2efeA1 PRO 41 HG2 -0.01 0.01 0.16 -0.04 2.03 2.15 2efeA1 PRO 41 HG3 -0.00 0.07 0.16 -0.04 2.03 2.22 2efeA1 PRO 41 HD2 -0.03 0.00 0.27 -0.04 3.68 3.89 2efeA1 PRO 41 HD3 -0.04 0.28 0.30 -0.04 3.65 4.15 2efeA1 ASP 42 H -0.02 0.13 0.11 -0.55 8.40 8.07 2efeA1 ASP 42 HA 0.00 0.14 0.35 -0.75 4.63 4.36 2efeA1 ASP 42 HB2 -0.03 0.27 0.05 -0.04 2.71 2.96 2efeA1 ASP 42 HB3 -0.04 -0.06 0.14 -0.04 2.70 2.70 2efeA1 PRO 43 HA 0.12 0.12 0.25 -0.51 4.44 4.42 2efeA1 PRO 43 HB2 0.02 -0.01 0.11 -0.04 2.28 2.36 2efeA1 PRO 43 HB3 0.05 0.10 0.07 -0.04 2.02 2.20 2efeA1 PRO 43 HG2 0.02 0.02 0.06 -0.04 2.03 2.09 2efeA1 PRO 43 HG3 0.05 0.11 0.06 -0.04 2.03 2.21 2efeA1 PRO 43 HD2 0.01 0.10 0.13 -0.04 3.68 3.88 2efeA1 PRO 43 HD3 0.02 0.24 0.07 -0.04 3.65 3.94 2efeA1 GLU 44 H 0.00 0.13 -0.07 -0.55 8.60 8.12 2efeA1 GLU 44 HA -0.03 0.10 0.34 -0.75 4.29 3.95 2efeA1 GLU 44 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.11 2efeA1 GLU 44 HB3 -0.01 0.06 0.02 -0.04 1.99 2.02 2efeA1 GLU 44 HG2 -0.01 0.04 0.02 -0.04 2.34 2.36 2efeA1 GLU 44 HG3 -0.01 0.04 0.03 -0.04 2.34 2.36 2efeA1 LYS 45 H -0.00 0.13 -0.13 -0.55 8.42 7.86 2efeA1 LYS 45 HA -0.00 0.08 0.57 -0.75 4.32 4.21 2efeA1 LYS 45 HB2 -0.03 0.09 0.16 -0.04 1.87 2.04 2efeA1 LYS 45 HB3 -0.05 0.04 -0.04 -0.04 1.79 1.70 2efeA1 LYS 45 HG2 -0.02 0.02 0.02 -0.04 1.46 1.44 2efeA1 LYS 45 HG3 -0.02 -0.08 0.00 -0.04 1.46 1.32 2efeA1 LYS 45 HD2 -0.03 -0.00 0.00 -0.04 1.69 1.62 2efeA1 LYS 45 HD3 -0.03 -0.03 0.02 -0.04 1.68 1.60 2efeA1 LYS 45 HE2 -0.07 0.05 0.01 -0.04 2.99 2.94 2efeA1 LYS 45 HE3 -0.07 -0.00 -0.02 -0.04 2.99 2.86 2efeA1 ASP 46 H 0.02 0.85 0.12 -0.55 8.40 8.84 2efeA1 ASP 46 HA 0.06 0.05 0.39 -0.75 4.63 4.38 2efeA1 ASP 46 HB2 0.20 -0.01 -0.06 -0.04 2.71 2.81 2efeA1 ASP 46 HB3 0.49 0.01 -0.08 -0.04 2.70 3.08 2efeA1 CYS 47 H 0.07 0.70 -0.12 -0.55 8.50 8.59 2efeA1 CYS 47 HA 0.12 0.02 0.42 -0.75 4.58 4.38 2efeA1 CYS 47 HB2 -0.70 0.07 0.00 -0.04 2.97 2.30 2efeA1 CYS 47 HB3 -0.48 0.02 0.09 -0.04 2.97 2.56 2efeA1 ALA 48 H 0.01 0.30 -0.25 -0.55 8.40 7.92 2efeA1 ALA 48 HA -0.00 0.01 0.58 -0.75 4.34 4.18 2efeA1 ALA 48 HB3 0.01 0.05 0.19 -0.04 1.41 1.61 2efeA1 MET 49 H 0.11 0.68 -0.08 -0.55 8.47 8.63 2efeA1 MET 49 HA 0.14 -0.00 0.49 -0.75 4.52 4.39 2efeA1 MET 49 HB2 0.27 0.18 0.20 -0.04 2.15 2.75 2efeA1 MET 49 HB3 0.50 -0.03 -0.06 -0.04 2.03 2.40 2efeA1 MET 49 HG2 0.11 -0.06 0.03 -0.04 2.63 2.66 2efeA1 MET 49 HG3 0.03 0.02 -0.01 -0.04 2.56 2.56 2efeA1 MET 49 HE3 0.16 -0.00 -0.05 -0.04 2.10 2.16 2efeA1 VAL 50 H 0.23 0.53 -0.07 -0.55 8.24 8.38 2efeA1 VAL 50 HA -0.02 0.01 0.47 -0.75 4.13 3.84 2efeA1 VAL 50 HB 0.11 0.09 0.15 -0.04 2.12 2.43 2efeA1 VAL 50 HG13 -0.78 -0.02 -0.06 -0.04 0.97 0.07 2efeA1 VAL 50 HG23 0.06 0.04 0.01 -0.04 0.95 1.02 2efeA1 GLN 51 H -0.04 0.74 -0.04 -0.55 8.47 8.57 2efeA1 GLN 51 HA -0.02 -0.03 0.41 -0.75 4.36 3.96 2efeA1 GLN 51 HB2 -0.01 0.10 0.20 -0.04 2.15 2.41 2efeA1 GLN 51 HB3 0.01 -0.12 0.07 -0.04 2.02 1.94 2efeA1 GLN 51 HG2 -0.05 0.25 0.16 -0.04 2.40 2.72 2efeA1 GLN 51 HG3 -0.02 -0.03 0.10 -0.04 2.39 2.39 2efeA1 GLN 51 HE21 0.09 0.48 -0.21 -0.04 6.97 7.29 2efeA1 GLN 51 HE22 -0.04 0.60 0.18 -0.04 7.69 8.40 2efeA1 GLU 52 H 0.01 0.49 -0.28 -0.55 8.60 8.27 2efeA1 GLU 52 HA -0.01 -0.02 0.51 -0.75 4.29 4.03 2efeA1 GLU 52 HB2 0.02 0.10 0.16 -0.04 2.09 2.33 2efeA1 GLU 52 HB3 0.06 0.13 0.18 -0.04 1.99 2.32 2efeA1 GLU 52 HG2 0.02 -0.04 -0.09 -0.04 2.34 2.18 2efeA1 GLU 52 HG3 0.01 -0.05 0.04 -0.04 2.34 2.30 2efeA1 PHE 53 H 0.03 0.70 -0.02 -0.55 8.34 8.50 2efeA1 PHE 53 HA -0.24 0.00 0.54 -0.75 4.62 4.17 2efeA1 PHE 53 HB2 -0.70 0.07 0.13 -0.04 3.15 2.61 2efeA1 PHE 53 HB3 -0.76 0.10 0.20 -0.04 3.06 2.56 2efeA1 PHE 53 HD2 -0.45 0.02 -0.04 -0.04 7.28 6.77 2efeA1 PHE 53 HE2 -0.11 0.01 -0.05 -0.04 7.38 7.19 2efeA1 PHE 53 HZ -0.11 -0.06 -0.00 -0.04 7.32 7.11 2efeA1 PHE 54 H -0.13 0.82 -0.06 -0.55 8.34 8.42 2efeA1 PHE 54 HA -0.30 -0.01 0.50 -0.75 4.62 4.05 2efeA1 PHE 54 HB2 -0.04 0.16 0.20 -0.04 3.15 3.43 2efeA1 PHE 54 HB3 -0.07 -0.12 0.01 -0.04 3.06 2.83 2efeA1 PHE 54 HD2 -0.02 -0.06 -0.05 -0.04 7.28 7.10 2efeA1 PHE 54 HE2 0.11 0.19 -0.02 -0.04 7.38 7.61 2efeA1 PHE 54 HZ 0.08 0.03 0.08 -0.04 7.32 7.46 2efeA1 SER 55 H 0.02 0.73 -0.04 -0.55 8.46 8.62 2efeA1 SER 55 HA -0.03 -0.06 0.40 -0.75 4.49 4.05 2efeA1 SER 55 HB2 -0.04 0.14 0.18 -0.04 3.95 4.19 2efeA1 SER 55 HB3 -0.03 -0.08 0.10 -0.04 3.93 3.88 2efeA1 LYS 56 H -0.20 0.38 -0.52 -0.55 8.42 7.54 2efeA1 LYS 56 HA -0.16 0.03 0.48 -0.75 4.32 3.92 2efeA1 LYS 56 HB2 -0.11 -0.05 0.05 -0.04 1.87 1.73 2efeA1 LYS 56 HB3 -0.16 0.33 0.21 -0.04 1.79 2.13 2efeA1 LYS 56 HG2 -0.35 0.06 -0.02 -0.04 1.46 1.11 2efeA1 LYS 56 HG3 -0.23 -0.08 -0.31 -0.04 1.46 0.79 2efeA1 LYS 56 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.55 2efeA1 LYS 56 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.61 2efeA1 LYS 56 HE2 -0.07 -0.04 -0.07 -0.04 2.99 2.78 2efeA1 LYS 56 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.91 2efeA1 MET 57 H -0.60 0.75 0.16 -0.55 8.47 8.23 2efeA1 MET 57 HA -0.79 0.06 0.57 -0.75 4.52 3.61 2efeA1 MET 57 HB2 -0.74 0.07 0.16 -0.04 2.15 1.60 2efeA1 MET 57 HB3 -1.10 -0.05 0.01 -0.04 2.03 0.84 2efeA1 MET 57 HG2 -1.86 0.18 0.09 -0.04 2.63 1.00 2efeA1 MET 57 HG3 -1.09 -0.04 0.01 -0.04 2.56 1.41 2efeA1 MET 57 HE3 -1.11 -0.02 0.04 -0.04 2.10 0.97 2efeA1 GLU 58 H -0.36 0.52 -0.23 -0.55 8.60 7.98 2efeA1 GLU 58 HA -0.14 0.01 0.52 -0.75 4.29 3.93 2efeA1 GLU 58 HB2 -0.06 -0.08 0.11 -0.04 2.09 2.02 2efeA1 GLU 58 HB3 -0.13 0.39 0.18 -0.04 1.99 2.39 2efeA1 GLU 58 HG2 -0.06 0.08 -0.14 -0.04 2.34 2.17 2efeA1 GLU 58 HG3 -0.02 -0.08 -0.05 -0.04 2.34 2.15 2efeA1 ALA 59 H -0.20 0.40 -0.16 -0.55 8.40 7.90 2efeA1 ALA 59 HA -0.07 -0.01 0.57 -0.75 4.34 4.07 2efeA1 ALA 59 HB3 -0.09 0.06 0.17 -0.04 1.41 1.51 2efeA1 ALA 60 H -0.33 0.31 -0.48 -0.55 8.40 7.36 2efeA1 ALA 60 HA 0.01 0.03 0.47 -0.75 4.34 4.10 2efeA1 ALA 60 HB3 -0.17 0.01 0.10 -0.04 1.41 1.31 2efeA1 PHE 61 H -0.46 0.30 -0.20 -0.55 8.34 7.43 2efeA1 PHE 61 HA -0.62 0.04 0.73 -0.75 4.62 4.01 2efeA1 PHE 61 HB2 -0.30 0.08 0.22 -0.04 3.15 3.11 2efeA1 PHE 61 HB3 -0.54 -0.06 0.04 -0.04 3.06 2.47 2efeA1 PHE 61 HD2 -0.71 -0.03 0.02 -0.04 7.28 6.53 2efeA1 PHE 61 HE2 -0.40 -0.04 -0.08 -0.04 7.38 6.82 2efeA1 PHE 61 HZ -0.35 -0.03 -0.03 -0.04 7.32 6.86 2efeA1 ARG 62 H 0.03 0.37 -0.02 -0.55 8.46 8.28 2efeA1 ARG 62 HA 0.13 0.12 0.31 -0.75 4.34 4.16 2efeA1 ARG 62 HB2 0.05 -0.04 0.10 -0.04 1.90 1.96 2efeA1 ARG 62 HB3 0.03 0.01 0.11 -0.04 1.80 1.91 2efeA1 ARG 62 HG2 0.07 0.05 -0.14 -0.04 1.67 1.60 2efeA1 ARG 62 HG3 0.07 0.01 0.02 -0.04 1.67 1.73 2efeA1 ARG 62 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.18 2efeA1 ARG 62 HD3 0.04 -0.00 -0.04 -0.04 3.22 3.18 2efeA1 ALA 63 H 0.04 0.41 -0.02 -0.55 8.40 8.29 2efeA1 ALA 63 HA 0.05 0.03 0.26 -0.75 4.34 3.94 2efeA1 ALA 63 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 2efeA1 HIS 64 H 0.22 0.19 -0.88 -0.55 8.41 7.40 2efeA1 HIS 64 HA 0.08 0.06 0.29 -0.75 4.63 4.30 2efeA1 HIS 64 HB2 0.14 0.58 0.18 -0.04 3.26 4.13 2efeA1 HIS 64 HB3 0.37 -0.15 0.12 -0.04 3.20 3.50 2efeA1 HIS 64 HD2 -0.06 0.04 0.04 -0.04 6.97 6.95 2efeA1 HIS 64 HE1 -0.02 0.01 0.02 -0.04 7.75 7.72 2efeA1 PRO 65 HA 0.01 0.11 0.44 -0.51 4.44 4.49 2efeA1 PRO 65 HB2 -0.12 -0.03 0.07 -0.04 2.28 2.15 2efeA1 PRO 65 HB3 -0.05 0.02 0.12 -0.04 2.02 2.07 2efeA1 PRO 65 HG2 -0.20 0.00 0.11 -0.04 2.03 1.90 2efeA1 PRO 65 HG3 -0.11 0.09 0.13 -0.04 2.03 2.10 2efeA1 PRO 65 HD2 -1.04 0.02 0.22 -0.04 3.68 2.84 2efeA1 PRO 65 HD3 -0.25 0.26 0.24 -0.04 3.65 3.87 2efeA1 LEU 66 H 0.57 0.08 -0.26 -0.55 8.37 8.21 2efeA1 LEU 66 HA 0.06 0.12 0.62 -0.75 4.35 4.40 2efeA1 LEU 66 HB2 0.23 0.02 0.02 -0.04 1.64 1.87 2efeA1 LEU 66 HB3 -0.10 -0.01 0.01 -0.04 1.64 1.49 2efeA1 LEU 66 HG 0.29 -0.02 0.01 -0.04 1.64 1.87 2efeA1 LEU 66 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 2efeA1 LEU 66 HD23 0.01 0.01 -0.02 -0.04 0.89 0.85 2efeA1 TRP 67 H 0.60 0.23 -0.17 -0.55 7.97 8.08 2efeA1 TRP 67 HA 0.05 0.05 0.76 -0.75 4.62 4.73 2efeA1 TRP 67 HB2 0.17 0.44 0.23 -0.04 3.23 4.03 2efeA1 TRP 67 HB3 0.10 -0.13 0.23 -0.04 3.23 3.38 2efeA1 TRP 67 HD1 -0.15 -0.08 0.02 -0.04 7.22 6.96 2efeA1 TRP 67 HE1 -0.18 -0.04 -0.02 -0.04 10.20 9.92 2efeA1 TRP 67 HE3 -0.02 -0.03 0.00 -0.04 7.59 7.50 2efeA1 TRP 67 HZ2 0.11 -0.00 0.00 -0.04 7.44 7.51 2efeA1 TRP 67 HZ3 -0.17 -0.03 -0.02 -0.04 7.13 6.87 2efeA1 TRP 67 HH2 -0.14 0.00 0.01 -0.04 7.19 7.02 2efeA1 SER 68 H 0.16 0.21 -0.48 -0.55 8.46 7.80 2efeA1 SER 68 HA 0.14 0.25 0.74 -0.75 4.49 4.86 2efeA1 SER 68 HB2 0.06 -0.08 0.12 -0.04 3.95 4.01 2efeA1 SER 68 HB3 0.09 0.13 -0.02 -0.04 3.93 4.08 2efeA1 GLY 69 H 0.06 0.12 -0.32 -0.55 8.43 7.75 2efeA1 GLY 69 HA2 0.03 0.17 0.73 -0.51 4.01 4.43 2efeA1 GLY 69 HA3 0.01 -0.02 0.28 -0.51 4.01 3.77 2efeA1 CYS 70 H 0.12 0.34 -0.29 -0.55 8.50 8.12 2efeA1 CYS 70 HA 0.06 0.00 0.48 -0.75 4.58 4.36 2efeA1 CYS 70 HB2 0.19 0.10 0.04 -0.04 2.97 3.25 2efeA1 CYS 70 HB3 0.17 -0.12 -0.01 -0.04 2.97 2.98 2efeA1 SER 71 H 0.04 0.07 0.18 -0.55 8.46 8.20 2efeA1 SER 71 HA 0.03 0.21 0.60 -0.75 4.49 4.58 2efeA1 SER 71 HB2 0.01 -0.01 0.17 -0.04 3.95 4.09 2efeA1 SER 71 HB3 0.02 0.15 0.16 -0.04 3.93 4.21 2efeA1 GLU 72 H 0.02 0.21 0.16 -0.55 8.60 8.44 2efeA1 GLU 72 HA 0.02 0.15 0.49 -0.75 4.29 4.20 2efeA1 GLU 72 HB2 0.01 -0.03 0.17 -0.04 2.09 2.20 2efeA1 GLU 72 HB3 0.01 0.03 -0.02 -0.04 1.99 1.96 2efeA1 GLU 72 HG2 0.02 0.04 0.09 -0.04 2.34 2.45 2efeA1 GLU 72 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 2efeA1 GLU 73 H 0.01 0.12 -0.10 -0.55 8.60 8.08 2efeA1 GLU 73 HA -0.00 0.10 0.41 -0.75 4.29 4.05 2efeA1 GLU 73 HB2 0.00 0.01 0.03 -0.04 2.09 2.09 2efeA1 GLU 73 HB3 -0.00 0.06 0.05 -0.04 1.99 2.05 2efeA1 GLU 73 HG2 -0.00 0.04 0.03 -0.04 2.34 2.37 2efeA1 GLU 73 HG3 0.00 -0.08 0.09 -0.04 2.34 2.31 2efeA1 GLU 74 H 0.02 0.07 -0.31 -0.55 8.60 7.83 2efeA1 GLU 74 HA 0.01 0.06 0.44 -0.75 4.29 4.05 2efeA1 GLU 74 HB2 0.05 0.06 0.12 -0.04 2.09 2.28 2efeA1 GLU 74 HB3 0.07 0.06 -0.02 -0.04 1.99 2.06 2efeA1 GLU 74 HG2 0.02 0.06 0.03 -0.04 2.34 2.40 2efeA1 GLU 74 HG3 0.01 -0.08 0.02 -0.04 2.34 2.25 2efeA1 LEU 75 H 0.04 0.59 -0.12 -0.55 8.37 8.33 2efeA1 LEU 75 HA -0.05 0.05 0.53 -0.75 4.35 4.13 2efeA1 LEU 75 HB2 0.02 0.07 0.13 -0.04 1.64 1.82 2efeA1 LEU 75 HB3 0.01 -0.03 0.02 -0.04 1.64 1.59 2efeA1 LEU 75 HG 0.11 0.03 -0.10 -0.04 1.64 1.64 2efeA1 LEU 75 HD13 0.08 0.01 -0.06 -0.04 0.93 0.92 2efeA1 LEU 75 HD23 0.14 0.02 -0.09 -0.04 0.89 0.91 2efeA1 ASP 76 H -0.02 0.60 -0.16 -0.55 8.40 8.27 2efeA1 ASP 76 HA -0.05 0.01 0.49 -0.75 4.63 4.32 2efeA1 ASP 76 HB2 -0.02 0.12 0.12 -0.04 2.71 2.89 2efeA1 ASP 76 HB3 -0.02 0.06 0.12 -0.04 2.70 2.82 2efeA1 SER 77 H -0.03 0.58 -0.07 -0.55 8.46 8.38 2efeA1 SER 77 HA -0.05 -0.01 0.50 -0.75 4.49 4.17 2efeA1 SER 77 HB2 -0.02 0.13 0.12 -0.04 3.95 4.14 2efeA1 SER 77 HB3 -0.03 -0.04 0.03 -0.04 3.93 3.85 2efeA1 ALA 78 H -0.12 0.52 -0.20 -0.55 8.40 8.05 2efeA1 ALA 78 HA -0.21 0.02 0.58 -0.75 4.34 3.98 2efeA1 ALA 78 HB3 -0.62 0.05 0.12 -0.04 1.41 0.92 2efeA1 GLY 79 H -0.18 0.55 -0.08 -0.55 8.43 8.17 2efeA1 GLY 79 HA2 -0.06 0.02 0.54 -0.51 4.01 4.00 2efeA1 GLY 79 HA3 -0.11 0.08 0.36 -0.51 4.01 3.83 2efeA1 ASP 80 H -0.11 0.53 -0.07 -0.55 8.40 8.21 2efeA1 ASP 80 HA -0.13 -0.04 0.44 -0.75 4.63 4.14 2efeA1 ASP 80 HB2 -0.06 0.13 0.16 -0.04 2.71 2.90 2efeA1 ASP 80 HB3 -0.05 -0.07 0.04 -0.04 2.70 2.58 2efeA1 GLY 81 H -0.08 0.61 -0.16 -0.55 8.43 8.25 2efeA1 GLY 81 HA2 0.00 -0.02 0.53 -0.51 4.01 4.01 2efeA1 GLY 81 HA3 -0.04 0.09 0.35 -0.51 4.01 3.90 2efeA1 LEU 82 H -0.07 0.75 -0.05 -0.55 8.37 8.45 2efeA1 LEU 82 HA 0.12 -0.00 0.45 -0.75 4.35 4.16 2efeA1 LEU 82 HB2 0.16 0.02 0.14 -0.04 1.64 1.91 2efeA1 LEU 82 HB3 -0.05 0.13 0.24 -0.04 1.64 1.92 2efeA1 LEU 82 HG 0.21 -0.04 -0.24 -0.04 1.64 1.52 2efeA1 LEU 82 HD13 0.20 -0.01 0.03 -0.04 0.93 1.12 2efeA1 LEU 82 HD23 -0.11 -0.00 -0.02 -0.04 0.89 0.72 2efeA1 GLU 83 H -0.23 0.65 -0.02 -0.55 8.60 8.45 2efeA1 GLU 83 HA -0.32 0.02 0.40 -0.75 4.29 3.64 2efeA1 GLU 83 HB2 -0.45 0.07 0.17 -0.04 2.09 1.84 2efeA1 GLU 83 HB3 -0.13 0.09 0.20 -0.04 1.99 2.11 2efeA1 GLU 83 HG2 0.04 0.02 0.05 -0.04 2.34 2.41 2efeA1 GLU 83 HG3 -0.28 0.07 0.13 -0.04 2.34 2.22 2efeA1 LYS 84 H 0.01 0.57 -0.23 -0.55 8.42 8.21 2efeA1 LYS 84 HA 0.07 -0.09 0.33 -0.75 4.32 3.88 2efeA1 LYS 84 HB2 0.03 0.06 0.17 -0.04 1.87 2.09 2efeA1 LYS 84 HB3 0.07 0.11 0.18 -0.04 1.79 2.11 2efeA1 LYS 84 HG2 0.05 0.02 -0.06 -0.04 1.46 1.43 2efeA1 LYS 84 HG3 0.05 -0.16 0.07 -0.04 1.46 1.38 2efeA1 LYS 84 HD2 0.04 -0.04 0.01 -0.04 1.69 1.66 2efeA1 LYS 84 HD3 0.05 0.05 0.00 -0.04 1.68 1.75 2efeA1 LYS 84 HE2 0.04 0.04 -0.02 -0.04 2.99 3.02 2efeA1 LYS 84 HE3 0.04 -0.08 0.02 -0.04 2.99 2.93 2efeA1 TYR 85 H 0.20 0.67 0.02 -0.55 8.29 8.64 2efeA1 TYR 85 HA 0.05 -0.00 0.42 -0.75 4.56 4.28 2efeA1 TYR 85 HB2 0.05 -0.00 0.13 -0.04 3.06 3.20 2efeA1 TYR 85 HB3 0.09 0.06 0.20 -0.04 2.98 3.28 2efeA1 TYR 85 HD2 0.08 0.00 -0.06 -0.04 7.15 7.14 2efeA1 TYR 85 HE2 0.07 -0.01 -0.06 -0.04 6.85 6.81 2efeA1 VAL 86 H 0.28 0.74 -0.01 -0.55 8.24 8.71 2efeA1 VAL 86 HA 0.08 -0.00 0.37 -0.75 4.13 3.83 2efeA1 VAL 86 HB 0.45 0.07 0.15 -0.04 2.12 2.75 2efeA1 VAL 86 HG13 0.17 -0.02 -0.08 -0.04 0.97 1.00 2efeA1 VAL 86 HG23 0.49 0.02 0.06 -0.04 0.95 1.48 2efeA1 MET 87 H 0.18 0.68 0.00 -0.55 8.47 8.79 2efeA1 MET 87 HA 0.05 -0.04 0.30 -0.75 4.52 4.08 2efeA1 MET 87 HB2 0.18 0.03 0.11 -0.04 2.15 2.43 2efeA1 MET 87 HB3 0.30 0.03 0.02 -0.04 2.03 2.33 2efeA1 MET 87 HG2 0.33 0.16 0.18 -0.04 2.63 3.26 2efeA1 MET 87 HG3 0.16 -0.05 0.05 -0.04 2.56 2.68 2efeA1 MET 87 HE3 -0.44 -0.01 -0.03 -0.04 2.10 1.58 2efeA1 THR 88 H 0.02 0.55 -0.27 -0.55 8.28 8.03 2efeA1 THR 88 HA -0.02 0.01 0.53 -0.75 4.39 4.15 2efeA1 THR 88 HB -0.12 0.11 0.11 -0.04 4.32 4.39 2efeA1 THR 88 HG23 -0.10 -0.03 -0.01 -0.04 1.22 1.05 2efeA1 LYS 89 H -0.15 0.48 -0.06 -0.55 8.42 8.14 2efeA1 LYS 89 HA -0.10 0.03 0.60 -0.75 4.32 4.09 2efeA1 LYS 89 HB2 -0.14 0.15 0.22 -0.04 1.87 2.05 2efeA1 LYS 89 HB3 -0.11 -0.07 0.05 -0.04 1.79 1.61 2efeA1 LYS 89 HG2 -0.59 0.22 0.09 -0.04 1.46 1.14 2efeA1 LYS 89 HG3 -0.25 -0.08 0.03 -0.04 1.46 1.12 2efeA1 LYS 89 HD2 -0.15 -0.01 0.04 -0.04 1.69 1.54 2efeA1 LYS 89 HD3 -0.31 -0.00 -0.04 -0.04 1.68 1.29 2efeA1 LYS 89 HE2 -0.27 -0.02 -0.01 -0.04 2.99 2.65 2efeA1 LYS 89 HE3 -0.07 -0.02 0.00 -0.04 2.99 2.86 2efeA1 LEU 90 H -0.06 0.53 -0.01 -0.55 8.37 8.28 2efeA1 LEU 90 HA -0.09 0.07 0.40 -0.75 4.35 3.98 2efeA1 LEU 90 HB2 -0.17 0.05 0.01 -0.04 1.64 1.49 2efeA1 LEU 90 HB3 -0.26 -0.08 0.08 -0.04 1.64 1.33 2efeA1 LEU 90 HG -0.21 0.19 -0.01 -0.04 1.64 1.57 2efeA1 LEU 90 HD13 -0.67 -0.02 -0.07 -0.04 0.93 0.13 2efeA1 LEU 90 HD23 -0.49 -0.01 -0.05 -0.04 0.89 0.29 2efeA1 PHE 91 H 0.13 0.31 -0.73 -0.55 8.34 7.49 2efeA1 PHE 91 HA -0.01 0.00 0.05 -0.75 4.62 3.90 2efeA1 PHE 91 HB2 -0.07 0.18 0.19 -0.04 3.15 3.41 2efeA1 PHE 91 HB3 -0.08 -0.02 0.11 -0.04 3.06 3.03 2efeA1 PHE 91 HD2 -0.13 0.05 -0.09 -0.04 7.28 7.07 2efeA1 PHE 91 HE2 -0.67 0.03 -0.04 -0.04 7.38 6.65 2efeA1 PHE 91 HZ -1.59 0.01 -0.05 -0.04 7.32 5.65 2efeA1 THR 92 H 0.10 0.19 -0.04 -0.55 8.28 7.98 2efeA1 THR 92 HA -0.04 0.14 0.39 -0.75 4.39 4.14 2efeA1 THR 92 HB 0.05 0.02 0.11 -0.04 4.32 4.46 2efeA1 THR 92 HG23 0.13 0.01 0.04 -0.04 1.22 1.36 2efeA1 ARG 93 H -0.00 0.24 -0.17 -0.55 8.46 7.97 2efeA1 ARG 93 HA 0.01 0.10 0.63 -0.75 4.34 4.33 2efeA1 ARG 93 HB2 0.03 -0.03 0.07 -0.04 1.90 1.93 2efeA1 ARG 93 HB3 0.04 0.11 0.10 -0.04 1.80 2.01 2efeA1 ARG 93 HG2 0.06 -0.06 0.01 -0.04 1.67 1.64 2efeA1 ARG 93 HG3 0.04 0.01 0.06 -0.04 1.67 1.73 2efeA1 ARG 93 HD2 0.17 0.02 -0.06 -0.04 3.22 3.30 2efeA1 ARG 93 HD3 0.25 0.01 -0.08 -0.04 3.22 3.36 2efeA1 VAL 94 H -0.06 0.39 -0.13 -0.55 8.24 7.88 2efeA1 VAL 94 HA 0.08 0.10 0.76 -0.75 4.13 4.31 2efeA1 VAL 94 HB -0.06 -0.10 0.02 -0.04 2.12 1.94 2efeA1 VAL 94 HG13 -0.02 0.01 -0.09 -0.04 0.97 0.83 2efeA1 VAL 94 HG23 -0.19 0.04 -0.20 -0.04 0.95 0.56 2efeA1 PHE 95 H -0.17 0.52 -0.02 -0.55 8.34 8.12 2efeA1 PHE 95 HA -0.17 0.03 0.75 -0.75 4.62 4.48 2efeA1 PHE 95 HB2 -1.33 -0.01 0.00 -0.04 3.15 1.77 2efeA1 PHE 95 HB3 -1.41 0.16 0.08 -0.04 3.06 1.86 2efeA1 PHE 95 HD2 -0.63 0.02 -0.20 -0.04 7.28 6.43 2efeA1 PHE 95 HE2 -0.02 -0.01 -0.15 -0.04 7.38 7.16 2efeA1 PHE 95 HZ 0.03 0.05 -0.07 -0.04 7.32 7.29 2efeA1 ALA 96 H -0.75 0.11 0.13 -0.55 8.40 7.35 2efeA1 ALA 96 HA -0.29 -0.13 0.29 -0.75 4.34 3.46 2efeA1 ALA 96 HB3 -0.35 0.03 0.05 -0.04 1.41 1.10 2efeA1 SER 97 H -0.08 0.05 -0.26 -0.55 8.46 7.63 2efeA1 SER 97 HA -0.03 0.28 0.02 -0.75 4.49 4.00 2efeA1 SER 97 HB2 -0.00 0.06 0.08 -0.04 3.95 4.05 2efeA1 SER 97 HB3 -0.02 0.01 -0.58 -0.04 3.93 3.29 2efeA1 ASN 98 H -0.03 0.08 -0.25 -0.55 8.53 7.78 2efeA1 ASN 98 HA -0.01 0.28 0.69 -0.75 4.76 4.96 2efeA1 ASN 98 HB2 -0.00 -0.08 0.15 -0.04 2.88 2.91 2efeA1 ASN 98 HB3 -0.00 0.23 -0.14 -0.04 2.79 2.83 2efeA1 ASN 98 HD21 0.01 0.00 -0.05 -0.04 7.03 6.95 2efeA1 ASN 98 HD22 0.01 0.15 -0.11 -0.04 7.74 7.75 2efeA1 THR 99 H -0.01 0.23 0.17 -0.55 8.28 8.12 2efeA1 THR 99 HA -0.01 0.13 0.30 -0.75 4.39 4.06 2efeA1 THR 99 HB -0.01 -0.00 0.12 -0.04 4.32 4.39 2efeA1 THR 99 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.19 2efeA1 GLU 100 H -0.01 0.10 -0.11 -0.55 8.60 8.04 2efeA1 GLU 100 HA -0.02 0.14 0.30 -0.75 4.29 3.95 2efeA1 GLU 100 HB2 -0.02 0.06 0.07 -0.04 2.09 2.16 2efeA1 GLU 100 HB3 -0.01 0.04 0.07 -0.04 1.99 2.05 2efeA1 GLU 100 HG2 0.00 -0.05 0.02 -0.04 2.34 2.28 2efeA1 GLU 100 HG3 0.02 0.01 -0.15 -0.04 2.34 2.18 2efeA1 GLU 101 H 0.00 0.09 -0.25 -0.55 8.60 7.90 2efeA1 GLU 101 HA 0.08 0.08 0.52 -0.75 4.29 4.22 2efeA1 GLU 101 HB2 -0.02 0.01 0.03 -0.04 2.09 2.08 2efeA1 GLU 101 HB3 -0.01 -0.01 -0.02 -0.04 1.99 1.91 2efeA1 GLU 101 HG2 0.16 0.05 -0.01 -0.04 2.34 2.49 2efeA1 GLU 101 HG3 0.05 -0.03 -0.02 -0.04 2.34 2.29 2efeA1 VAL 102 H -0.02 0.50 -0.05 -0.55 8.24 8.12 2efeA1 VAL 102 HA -0.02 0.01 0.55 -0.75 4.13 3.92 2efeA1 VAL 102 HB -0.02 0.05 0.13 -0.04 2.12 2.25 2efeA1 VAL 102 HG13 -0.01 -0.00 -0.06 -0.04 0.97 0.85 2efeA1 VAL 102 HG23 -0.02 0.04 0.03 -0.04 0.95 0.96 2efeA1 ILE 103 H -0.03 0.62 -0.11 -0.55 8.25 8.19 2efeA1 ILE 103 HA -0.02 0.06 0.50 -0.75 4.18 3.97 2efeA1 ILE 103 HB -0.04 0.04 0.16 -0.04 1.89 2.01 2efeA1 ILE 103 HG12 -0.01 -0.01 0.03 -0.04 1.49 1.46 2efeA1 ILE 103 HG13 -0.02 0.13 0.08 -0.04 1.21 1.36 2efeA1 ILE 103 HG23 -0.03 -0.00 -0.09 -0.04 0.93 0.77 2efeA1 ILE 103 HD13 -0.02 -0.02 -0.04 -0.04 0.88 0.76 2efeA1 ALA 104 H -0.10 0.51 -0.06 -0.55 8.40 8.21 2efeA1 ALA 104 HA -0.13 0.07 0.50 -0.75 4.34 4.02 2efeA1 ALA 104 HB3 -0.55 0.01 0.12 -0.04 1.41 0.95 2efeA1 ASP 105 H -0.02 0.66 -0.06 -0.55 8.40 8.43 2efeA1 ASP 105 HA 0.08 -0.15 0.59 -0.75 4.63 4.40 2efeA1 ASP 105 HB2 0.01 0.26 0.27 -0.04 2.71 3.22 2efeA1 ASP 105 HB3 0.04 -0.00 0.08 -0.04 2.70 2.78 2efeA1 GLU 106 H 0.01 0.50 -0.13 -0.55 8.60 8.42 2efeA1 GLU 106 HA 0.08 0.01 0.35 -0.75 4.29 3.98 2efeA1 GLU 106 HB2 0.00 0.08 0.18 -0.04 2.09 2.31 2efeA1 GLU 106 HB3 0.02 0.09 0.13 -0.04 1.99 2.18 2efeA1 GLU 106 HG2 0.04 0.01 -0.04 -0.04 2.34 2.30 2efeA1 GLU 106 HG3 0.04 -0.03 0.10 -0.04 2.34 2.41 2efeA1 LYS 107 H 0.01 0.48 -0.12 -0.55 8.42 8.23 2efeA1 LYS 107 HA 0.03 0.04 0.55 -0.75 4.32 4.20 2efeA1 LYS 107 HB2 -0.01 0.01 0.14 -0.04 1.87 1.97 2efeA1 LYS 107 HB3 -0.02 0.05 0.18 -0.04 1.79 1.96 2efeA1 LYS 107 HG2 0.00 0.02 -0.11 -0.04 1.46 1.33 2efeA1 LYS 107 HG3 0.00 -0.03 0.08 -0.04 1.46 1.47 2efeA1 LYS 107 HD2 -0.03 -0.06 0.02 -0.04 1.69 1.57 2efeA1 LYS 107 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.59 2efeA1 LYS 107 HE2 -0.02 0.21 0.09 -0.04 2.99 3.22 2efeA1 LYS 107 HE3 -0.01 -0.04 0.05 -0.04 2.99 2.95 2efeA1 LEU 108 H 0.04 0.40 -0.19 -0.55 8.37 8.08 2efeA1 LEU 108 HA 0.02 0.08 0.49 -0.75 4.35 4.19 2efeA1 LEU 108 HB2 0.05 0.21 0.26 -0.04 1.64 2.11 2efeA1 LEU 108 HB3 0.10 -0.02 0.17 -0.04 1.64 1.85 2efeA1 LEU 108 HG 0.06 0.03 -0.03 -0.04 1.64 1.65 2efeA1 LEU 108 HD13 0.03 0.02 0.01 -0.04 0.93 0.95 2efeA1 LEU 108 HD23 0.10 -0.07 -0.00 -0.04 0.89 0.87 2efeA1 PHE 109 H 0.20 0.57 0.10 -0.55 8.34 8.65 2efeA1 PHE 109 HA 0.01 0.07 0.45 -0.75 4.62 4.40 2efeA1 PHE 109 HB2 0.02 -0.10 0.12 -0.04 3.15 3.15 2efeA1 PHE 109 HB3 0.01 0.04 0.14 -0.04 3.06 3.21 2efeA1 PHE 109 HD2 0.02 0.02 -0.14 -0.04 7.28 7.13 2efeA1 PHE 109 HE2 0.01 0.05 -0.01 -0.04 7.38 7.39 2efeA1 PHE 109 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 2efeA1 GLN 110 H 0.16 0.49 -0.26 -0.55 8.47 8.32 2efeA1 GLN 110 HA 0.05 0.04 0.39 -0.75 4.36 4.09 2efeA1 GLN 110 HB2 0.10 0.21 0.22 -0.04 2.15 2.64 2efeA1 GLN 110 HB3 0.04 0.02 0.12 -0.04 2.02 2.16 2efeA1 GLN 110 HG2 0.05 -0.05 0.02 -0.04 2.40 2.38 2efeA1 GLN 110 HG3 0.04 -0.01 -0.02 -0.04 2.39 2.36 2efeA1 GLN 110 HE21 0.12 0.01 -0.00 -0.04 6.97 7.06 2efeA1 GLN 110 HE22 0.05 0.01 0.02 -0.04 7.69 7.72 2efeA1 LYS 111 H 0.01 0.49 -0.08 -0.55 8.42 8.28 2efeA1 LYS 111 HA 0.00 -0.03 0.40 -0.75 4.32 3.94 2efeA1 LYS 111 HB2 0.02 0.01 0.18 -0.04 1.87 2.04 2efeA1 LYS 111 HB3 -0.00 0.08 0.19 -0.04 1.79 2.02 2efeA1 LYS 111 HG2 0.00 0.22 0.02 -0.04 1.46 1.67 2efeA1 LYS 111 HG3 -0.00 -0.10 -0.19 -0.04 1.46 1.12 2efeA1 LYS 111 HD2 0.11 -0.05 0.03 -0.04 1.69 1.74 2efeA1 LYS 111 HD3 0.08 -0.11 0.08 -0.04 1.68 1.69 2efeA1 LYS 111 HE2 0.09 -0.07 0.06 -0.04 2.99 3.03 2efeA1 LYS 111 HE3 0.03 -0.04 0.08 -0.04 2.99 3.02 2efeA1 MET 112 H -0.09 0.58 -0.11 -0.55 8.47 8.31 2efeA1 MET 112 HA -0.11 -0.03 0.57 -0.75 4.52 4.20 2efeA1 MET 112 HB2 -0.14 0.09 0.16 -0.04 2.15 2.22 2efeA1 MET 112 HB3 -0.14 0.14 0.07 -0.04 2.03 2.06 2efeA1 MET 112 HG2 -0.06 -0.08 0.05 -0.04 2.63 2.50 2efeA1 MET 112 HG3 -0.04 -0.00 0.01 -0.04 2.56 2.49 2efeA1 MET 112 HE3 0.03 -0.00 -0.14 -0.04 2.10 1.95 2efeA1 SER 113 H -0.32 0.56 -0.11 -0.55 8.46 8.04 2efeA1 SER 113 HA -0.24 0.06 0.36 -0.75 4.49 3.91 2efeA1 SER 113 HB2 -0.24 -0.05 0.09 -0.04 3.95 3.70 2efeA1 SER 113 HB3 -0.79 0.02 0.14 -0.04 3.93 3.26 2efeA1 LEU 114 H -0.10 0.26 -0.42 -0.55 8.37 7.56 2efeA1 LEU 114 HA -0.00 0.14 0.73 -0.75 4.35 4.46 2efeA1 LEU 114 HB2 -0.00 0.05 0.17 -0.04 1.64 1.82 2efeA1 LEU 114 HB3 0.06 -0.09 0.02 -0.04 1.64 1.59 2efeA1 LEU 114 HG -0.02 0.28 0.02 -0.04 1.64 1.88 2efeA1 LEU 114 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.84 2efeA1 LEU 114 HD23 -0.00 0.00 -0.17 -0.04 0.89 0.68 2efeA1 VAL 115 H -0.11 0.67 0.15 -0.55 8.24 8.39 2efeA1 VAL 115 HA -1.00 -0.06 0.35 -0.75 4.13 2.67 2efeA1 VAL 115 HB -0.15 0.15 0.18 -0.04 2.12 2.26 2efeA1 VAL 115 HG13 -0.24 -0.03 -0.08 -0.04 0.97 0.59 2efeA1 VAL 115 HG23 0.03 -0.01 0.04 -0.04 0.95 0.97 2efeA1 GLN 116 H -0.20 0.80 -0.09 -0.55 8.47 8.43 2efeA1 GLN 116 HA -0.24 -0.07 0.27 -0.75 4.36 3.57 2efeA1 GLN 116 HB2 -0.16 -0.09 -0.04 -0.04 2.15 1.82 2efeA1 GLN 116 HB3 -0.17 0.18 0.02 -0.04 2.02 2.01 2efeA1 GLN 116 HG2 -0.13 0.06 -0.10 -0.04 2.40 2.19 2efeA1 GLN 116 HG3 -0.10 -0.07 -0.35 -0.04 2.39 1.83 2efeA1 GLN 116 HE21 -0.09 -0.05 -0.02 -0.04 6.97 6.77 2efeA1 GLN 116 HE22 -0.09 0.03 0.01 -0.04 7.69 7.60 2efeA1 GLN 117 H -0.14 0.38 -0.64 -0.55 8.47 7.52 2efeA1 GLN 117 HA -0.02 0.05 0.45 -0.75 4.36 4.09 2efeA1 GLN 117 HB2 0.10 0.28 0.15 -0.04 2.15 2.64 2efeA1 GLN 117 HB3 0.08 -0.11 0.03 -0.04 2.02 1.98 2efeA1 GLN 117 HG2 -0.00 -0.10 0.05 -0.04 2.40 2.31 2efeA1 GLN 117 HG3 -0.03 0.13 0.04 -0.04 2.39 2.49 2efeA1 GLN 117 HE21 0.00 0.28 0.16 -0.04 6.97 7.37 2efeA1 GLN 117 HE22 -0.02 0.50 0.28 -0.04 7.69 8.40 2efeA1 PHE 118 H -0.41 0.28 -0.07 -0.55 8.34 7.58 2efeA1 PHE 118 HA 0.00 0.23 0.99 -0.75 4.62 5.09 2efeA1 PHE 118 HB2 -0.01 -0.10 0.08 -0.04 3.15 3.08 2efeA1 PHE 118 HB3 -0.03 0.02 -0.08 -0.04 3.06 2.92 2efeA1 PHE 118 HD2 -0.04 0.02 -0.15 -0.04 7.28 7.06 2efeA1 PHE 118 HE2 -0.10 -0.04 -0.24 -0.04 7.38 6.96 2efeA1 PHE 118 HZ -0.50 -0.05 -0.12 -0.04 7.32 6.60 2efeA1 ILE 119 H -0.44 0.54 0.09 -0.55 8.25 7.90 2efeA1 ILE 119 HA -0.01 -0.05 0.43 -0.75 4.18 3.79 2efeA1 ILE 119 HB -0.28 0.06 0.03 -0.04 1.89 1.65 2efeA1 ILE 119 HG12 0.15 -0.01 -0.18 -0.04 1.49 1.42 2efeA1 ILE 119 HG13 0.07 -0.07 0.07 -0.04 1.21 1.24 2efeA1 ILE 119 HG23 -0.16 0.00 -0.15 -0.04 0.93 0.58 2efeA1 ILE 119 HD13 0.06 -0.01 -0.10 -0.04 0.88 0.79 2efeA1 SER 120 H 0.14 0.12 0.24 -0.55 8.46 8.42 2efeA1 SER 120 HA 0.25 0.28 0.86 -0.75 4.49 5.12 2efeA1 SER 120 HB2 0.10 -0.04 0.11 -0.04 3.95 4.07 2efeA1 SER 120 HB3 0.12 0.17 0.00 -0.04 3.93 4.19 2efeA1 PRO 121 HA -0.08 0.09 0.37 -0.51 4.44 4.30 2efeA1 PRO 121 HB2 -0.00 0.06 0.00 -0.04 2.28 2.30 2efeA1 PRO 121 HB3 -0.09 0.02 0.03 -0.04 2.02 1.94 2efeA1 PRO 121 HG2 -0.07 0.04 0.06 -0.04 2.03 2.02 2efeA1 PRO 121 HG3 -0.63 0.08 0.04 -0.04 2.03 1.47 2efeA1 PRO 121 HD2 0.05 0.08 0.19 -0.04 3.68 3.95 2efeA1 PRO 121 HD3 0.16 0.26 0.22 -0.04 3.65 4.24 2efeA1 GLU 122 H 0.05 0.11 -0.19 -0.55 8.60 8.02 2efeA1 GLU 122 HA 0.03 0.12 0.59 -0.75 4.29 4.28 2efeA1 GLU 122 HB2 0.04 0.00 0.09 -0.04 2.09 2.18 2efeA1 GLU 122 HB3 0.04 0.01 0.08 -0.04 1.99 2.08 2efeA1 GLU 122 HG2 0.06 0.09 -0.21 -0.04 2.34 2.24 2efeA1 GLU 122 HG3 0.05 -0.00 -0.03 -0.04 2.34 2.31 2efeA1 ASN 123 H 0.09 0.24 -0.17 -0.55 8.53 8.14 2efeA1 ASN 123 HA 0.09 0.16 0.47 -0.75 4.76 4.72 2efeA1 ASN 123 HB2 0.12 0.09 0.08 -0.04 2.88 3.13 2efeA1 ASN 123 HB3 0.14 0.02 0.12 -0.04 2.79 3.03 2efeA1 ASN 123 HD21 0.13 -0.06 0.04 -0.04 7.03 7.10 2efeA1 ASN 123 HD22 0.10 0.04 0.03 -0.04 7.74 7.87 2efeA1 LEU 124 H 0.04 0.28 -0.50 -0.55 8.37 7.64 2efeA1 LEU 124 HA -0.01 0.23 0.80 -0.75 4.35 4.62 2efeA1 LEU 124 HB2 -0.04 0.04 0.05 -0.04 1.64 1.64 2efeA1 LEU 124 HB3 -0.14 -0.06 0.16 -0.04 1.64 1.56 2efeA1 LEU 124 HG 0.09 -0.00 -0.19 -0.04 1.64 1.50 2efeA1 LEU 124 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 2efeA1 LEU 124 HD23 0.02 0.04 -0.12 -0.04 0.89 0.79 2efeA1 ASP 125 H 0.01 0.37 -0.27 -0.55 8.40 7.97 2efeA1 ASP 125 HA 0.01 0.05 0.25 -0.75 4.63 4.18 2efeA1 ASP 125 HB2 -0.04 0.23 0.20 -0.04 2.71 3.05 2efeA1 ASP 125 HB3 -0.01 -0.10 0.22 -0.04 2.70 2.77 2efeA1 ILE 126 H -0.02 0.44 -0.17 -0.55 8.25 7.95 2efeA1 ILE 126 HA -0.02 0.08 0.67 -0.75 4.18 4.15 2efeA1 ILE 126 HB -0.01 -0.12 -0.04 -0.04 1.89 1.67 2efeA1 ILE 126 HG12 -0.17 0.02 -0.17 -0.04 1.49 1.13 2efeA1 ILE 126 HG13 -0.10 0.06 -0.13 -0.04 1.21 0.99 2efeA1 ILE 126 HG23 0.13 0.01 -0.21 -0.04 0.93 0.82 2efeA1 ILE 126 HD13 -0.32 0.01 -0.15 -0.04 0.88 0.38 2efeA1 GLN 127 H 0.10 0.17 0.09 -0.55 8.47 8.29 2efeA1 GLN 127 HA 0.07 0.17 0.52 -0.75 4.36 4.37 2efeA1 GLN 127 HB2 0.26 -0.04 0.07 -0.04 2.15 2.40 2efeA1 GLN 127 HB3 0.12 -0.03 0.06 -0.04 2.02 2.12 2efeA1 GLN 127 HG2 0.08 0.13 0.05 -0.04 2.40 2.61 2efeA1 GLN 127 HG3 0.10 -0.01 0.02 -0.04 2.39 2.45 2efeA1 GLN 127 HE21 0.03 -0.02 -0.14 -0.04 6.97 6.81 2efeA1 GLN 127 HE22 0.03 0.31 -0.19 -0.04 7.69 7.80 2efeA1 PRO 128 HA 0.04 0.08 0.29 -0.51 4.44 4.35 2efeA1 PRO 128 HB2 0.01 0.06 -0.03 -0.04 2.28 2.28 2efeA1 PRO 128 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 2efeA1 PRO 128 HG2 0.02 0.06 0.08 -0.04 2.03 2.14 2efeA1 PRO 128 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 2efeA1 PRO 128 HD2 0.05 0.09 0.18 -0.04 3.68 3.96 2efeA1 PRO 128 HD3 0.05 0.20 0.23 -0.04 3.65 4.09 2efeA1 THR 129 H 0.05 0.05 -0.45 -0.55 8.28 7.38 2efeA1 THR 129 HA -0.08 0.13 0.42 -0.75 4.39 4.11 2efeA1 THR 129 HB -0.02 -0.05 0.04 -0.04 4.32 4.25 2efeA1 THR 129 HG23 -0.03 -0.02 -0.16 -0.04 1.22 0.96 2efeA1 PHE 130 H 0.19 0.50 -0.35 -0.55 8.34 8.13 2efeA1 PHE 130 HA 0.09 0.19 0.76 -0.75 4.62 4.91 2efeA1 PHE 130 HB2 0.08 0.01 0.04 -0.04 3.15 3.23 2efeA1 PHE 130 HB3 0.15 -0.04 0.11 -0.04 3.06 3.24 2efeA1 PHE 130 HD2 0.08 -0.04 -0.01 -0.04 7.28 7.27 2efeA1 PHE 130 HE2 0.05 0.00 -0.06 -0.04 7.38 7.33 2efeA1 PHE 130 HZ 0.04 0.21 -0.12 -0.04 7.32 7.41 2efeA1 GLN 131 H 0.09 0.24 -0.35 -0.55 8.47 7.90 2efeA1 GLN 131 HA 0.11 -0.02 0.36 -0.75 4.36 4.04 2efeA1 GLN 131 HB2 -0.04 0.14 0.04 -0.04 2.15 2.25 2efeA1 GLN 131 HB3 -0.12 -0.04 -0.17 -0.04 2.02 1.65 2efeA1 GLN 131 HG2 -0.01 -0.02 -0.02 -0.04 2.40 2.31 2efeA1 GLN 131 HG3 0.05 -0.07 0.01 -0.04 2.39 2.33 2efeA1 GLN 131 HE21 -0.02 -0.08 0.02 -0.04 6.97 6.85 2efeA1 GLN 131 HE22 -0.02 0.30 0.11 -0.04 7.69 8.04 2efeA1 ASN 132 H -0.99 0.18 0.19 -0.55 8.53 7.36 2efeA1 ASN 132 HA -0.36 0.20 0.72 -0.75 4.76 4.56 2efeA1 ASN 132 HB2 -1.08 0.19 0.02 -0.04 2.88 1.97 2efeA1 ASN 132 HB3 -2.50 -0.05 0.12 -0.04 2.79 0.31 2efeA1 ASN 132 HD21 -0.17 -0.02 0.06 -0.04 7.03 6.86 2efeA1 ASN 132 HD22 -0.21 0.22 0.08 -0.04 7.74 7.78 2efeA1 GLU 133 H -0.23 0.20 0.09 -0.55 8.60 8.11 2efeA1 GLU 133 HA -0.21 0.30 0.98 -0.75 4.29 4.61 2efeA1 GLU 133 HB2 -0.11 0.00 0.10 -0.04 2.09 2.03 2efeA1 GLU 133 HB3 -0.09 0.04 0.02 -0.04 1.99 1.92 2efeA1 GLU 133 HG2 -0.09 0.03 -0.04 -0.04 2.34 2.20 2efeA1 GLU 133 HG3 -0.06 0.02 0.02 -0.04 2.34 2.27 2efeA1 SER 134 H -0.22 0.04 -0.03 -0.55 8.46 7.71 2efeA1 SER 134 HA -0.07 0.27 0.75 -0.75 4.49 4.69 2efeA1 SER 134 HB2 -0.03 0.05 0.14 -0.04 3.95 4.07 2efeA1 SER 134 HB3 -0.07 0.08 0.10 -0.04 3.93 4.01 2efeA1 SER 135 H -0.35 0.20 -0.71 -0.55 8.46 7.05 2efeA1 SER 135 HA -0.53 0.09 0.21 -0.75 4.49 3.51 2efeA1 SER 135 HB2 0.13 0.18 0.14 -0.04 3.95 4.35 2efeA1 SER 135 HB3 0.49 0.02 0.14 -0.04 3.93 4.55 2efeA1 TRP 136 H -0.46 -0.05 -0.24 -0.55 7.97 6.68 2efeA1 TRP 136 HA 0.03 -0.05 0.22 -0.75 4.62 4.07 2efeA1 TRP 136 HB2 0.06 0.24 -0.02 -0.04 3.23 3.47 2efeA1 TRP 136 HB3 0.03 -0.08 0.09 -0.04 3.23 3.23 2efeA1 TRP 136 HD1 0.03 -0.02 0.00 -0.04 7.22 7.19 2efeA1 TRP 136 HE1 0.04 0.11 -0.12 -0.04 10.20 10.19 2efeA1 TRP 136 HE3 0.15 0.24 -0.41 -0.04 7.59 7.52 2efeA1 TRP 136 HZ2 -0.01 0.39 0.01 -0.04 7.44 7.79 2efeA1 TRP 136 HZ3 -0.64 0.07 -0.04 -0.04 7.13 6.47 2efeA1 TRP 136 HH2 -0.22 0.02 -0.03 -0.04 7.19 6.92 2efeA1 LEU 137 H 0.05 0.04 -0.34 -0.55 8.37 7.57 2efeA1 LEU 137 HA 0.10 0.22 0.26 -0.75 4.35 4.18 2efeA1 LEU 137 HB2 0.03 0.37 0.10 -0.04 1.64 2.10 2efeA1 LEU 137 HB3 0.03 -0.15 0.07 -0.04 1.64 1.55 2efeA1 LEU 137 HG 0.04 -0.07 -0.17 -0.04 1.64 1.41 2efeA1 LEU 137 HD13 0.04 0.03 0.01 -0.04 0.93 0.97 2efeA1 LEU 137 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 2efeA1 LEU 138 H 0.08 0.03 -0.18 -0.55 8.37 7.76 2efeA1 LEU 138 HA 0.06 0.12 0.35 -0.75 4.35 4.13 2efeA1 LEU 138 HB2 0.05 -0.03 0.06 -0.04 1.64 1.68 2efeA1 LEU 138 HB3 0.07 0.01 -0.09 -0.04 1.64 1.59 2efeA1 LEU 138 HG 0.04 0.02 -0.01 -0.04 1.64 1.65 2efeA1 LEU 138 HD13 0.05 0.01 -0.07 -0.04 0.93 0.87 2efeA1 LEU 138 HD23 0.04 0.01 0.01 -0.04 0.89 0.91 2efeA1 ALA 139 H 0.14 0.09 -0.31 -0.55 8.40 7.78 2efeA1 ALA 139 HA 0.07 0.04 0.64 -0.75 4.34 4.34 2efeA1 ALA 139 HB3 0.11 0.04 0.07 -0.04 1.41 1.58 2efeA1 GLN 140 H 0.12 0.44 -0.11 -0.55 8.47 8.37 2efeA1 GLN 140 HA 0.05 0.07 0.44 -0.75 4.36 4.18 2efeA1 GLN 140 HB2 0.07 0.16 0.17 -0.04 2.15 2.52 2efeA1 GLN 140 HB3 0.05 0.03 -0.03 -0.04 2.02 2.02 2efeA1 GLN 140 HG2 0.07 0.08 0.09 -0.04 2.40 2.60 2efeA1 GLN 140 HG3 0.15 0.14 0.03 -0.04 2.39 2.67 2efeA1 GLN 140 HE21 0.10 -0.03 -0.04 -0.04 6.97 6.95 2efeA1 GLN 140 HE22 0.23 0.32 -0.07 -0.04 7.69 8.13 2efeA1 LYS 141 H 0.06 0.33 -0.26 -0.55 8.42 8.00 2efeA1 LYS 141 HA 0.05 0.10 0.37 -0.75 4.32 4.08 2efeA1 LYS 141 HB2 0.05 0.02 0.10 -0.04 1.87 2.00 2efeA1 LYS 141 HB3 0.04 -0.03 -0.03 -0.04 1.79 1.73 2efeA1 LYS 141 HG2 0.05 0.23 0.01 -0.04 1.46 1.71 2efeA1 LYS 141 HG3 0.04 -0.07 -0.04 -0.04 1.46 1.34 2efeA1 LYS 141 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.64 2efeA1 LYS 141 HD3 0.04 0.02 -0.12 -0.04 1.68 1.58 2efeA1 LYS 141 HE2 0.03 0.04 -0.05 -0.04 2.99 2.97 2efeA1 LYS 141 HE3 0.03 -0.06 -0.04 -0.04 2.99 2.87 2efeA1 GLU 142 H 0.06 0.46 -0.08 -0.55 8.60 8.50 2efeA1 GLU 142 HA 0.07 0.01 0.52 -0.75 4.29 4.13 2efeA1 GLU 142 HB2 0.05 0.06 0.14 -0.04 2.09 2.31 2efeA1 GLU 142 HB3 0.05 -0.04 0.01 -0.04 1.99 1.97 2efeA1 GLU 142 HG2 0.05 0.35 0.13 -0.04 2.34 2.82 2efeA1 GLU 142 HG3 0.04 -0.08 -0.12 -0.04 2.34 2.14 2efeA1 LEU 143 H 0.06 0.47 -0.27 -0.55 8.37 8.08 2efeA1 LEU 143 HA 0.07 -0.02 0.32 -0.75 4.35 3.97 2efeA1 LEU 143 HB2 0.05 0.16 0.14 -0.04 1.64 1.94 2efeA1 LEU 143 HB3 0.05 0.11 -0.03 -0.04 1.64 1.73 2efeA1 LEU 143 HG 0.04 -0.06 0.00 -0.04 1.64 1.59 2efeA1 LEU 143 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 2efeA1 LEU 143 HD23 0.07 -0.03 -0.02 -0.04 0.89 0.87 2efeA1 GLN 144 H 0.06 0.46 -0.14 -0.55 8.47 8.31 2efeA1 GLN 144 HA 0.07 0.03 0.46 -0.75 4.36 4.17 2efeA1 GLN 144 HB2 0.05 0.04 0.10 -0.04 2.15 2.31 2efeA1 GLN 144 HB3 0.05 -0.06 0.11 -0.04 2.02 2.07 2efeA1 GLN 144 HG2 0.05 0.08 0.01 -0.04 2.40 2.50 2efeA1 GLN 144 HG3 0.05 0.19 0.11 -0.04 2.39 2.69 2efeA1 GLN 144 HE21 0.03 -0.09 0.02 -0.04 6.97 6.88 2efeA1 GLN 144 HE22 0.03 0.71 0.15 -0.04 7.69 8.54 2efeA1 LYS 145 H 0.09 0.36 -0.60 -0.55 8.42 7.71 2efeA1 LYS 145 HA 0.06 0.05 0.53 -0.75 4.32 4.21 2efeA1 LYS 145 HB2 0.15 0.29 0.10 -0.04 1.87 2.37 2efeA1 LYS 145 HB3 0.33 -0.11 0.07 -0.04 1.79 2.04 2efeA1 LYS 145 HG2 0.08 -0.06 0.01 -0.04 1.46 1.45 2efeA1 LYS 145 HG3 0.08 0.22 0.01 -0.04 1.46 1.73 2efeA1 LYS 145 HD2 0.11 0.02 0.04 -0.04 1.69 1.81 2efeA1 LYS 145 HD3 0.19 -0.06 -0.00 -0.04 1.68 1.77 2efeA1 LYS 145 HE2 0.07 -0.02 -0.04 -0.04 2.99 2.96 2efeA1 LYS 145 HE3 0.06 0.02 -0.10 -0.04 2.99 2.93 2efeA1 ILE 146 H 0.11 0.40 -0.45 -0.55 8.25 7.76 2efeA1 ILE 146 HA 0.20 -0.00 0.22 -0.75 4.18 3.84 2efeA1 ILE 146 HB 0.13 0.16 0.17 -0.04 1.89 2.30 2efeA1 ILE 146 HG12 0.18 -0.01 -0.06 -0.04 1.49 1.56 2efeA1 ILE 146 HG13 0.17 -0.05 0.13 -0.04 1.21 1.42 2efeA1 ILE 146 HG23 0.12 0.01 -0.01 -0.04 0.93 1.00 2efeA1 ILE 146 HD13 0.17 -0.03 -0.05 -0.04 0.88 0.92 2efeA1 ASN 147 H 0.07 0.21 -0.21 -0.55 8.53 8.05 2efeA1 ASN 147 HA -0.01 0.19 0.65 -0.75 4.76 4.84 2efeA1 ASN 147 HB2 0.03 0.04 0.06 -0.04 2.88 2.98 2efeA1 ASN 147 HB3 -0.02 -0.02 0.11 -0.04 2.79 2.81 2efeA1 ASN 147 HD21 0.15 -0.07 -0.11 -0.04 7.03 6.97 2efeA1 ASN 147 HD22 0.04 -0.02 -0.03 -0.04 7.74 7.69 2efeA1 MET 148 H -0.04 0.49 -0.45 -0.55 8.47 7.92 2efeA1 MET 148 HA -0.23 0.09 0.71 -0.75 4.52 4.33 2efeA1 MET 148 HB2 -0.46 0.27 0.08 -0.04 2.15 2.00 2efeA1 MET 148 HB3 -0.63 -0.11 0.08 -0.04 2.03 1.34 2efeA1 MET 148 HG2 -0.15 -0.03 0.02 -0.04 2.63 2.43 2efeA1 MET 148 HG3 -0.09 0.02 -0.02 -0.04 2.56 2.43 2efeA1 MET 148 HE3 -0.19 -0.02 0.00 -0.04 2.10 1.85 2efeA1 TYR 149 H 0.01 0.41 -0.18 -0.55 8.29 7.98 2efeA1 TYR 149 HA -0.09 0.13 0.84 -0.75 4.56 4.68 2efeA1 TYR 149 HB2 0.01 0.08 -0.19 -0.04 3.06 2.91 2efeA1 TYR 149 HB3 -0.02 -0.21 0.01 -0.04 2.98 2.72 2efeA1 TYR 149 HD2 -0.00 0.05 -0.08 -0.04 7.15 7.07 2efeA1 TYR 149 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.74 2efeA1 LYS 150 H -0.00 -0.01 0.12 -0.55 8.42 7.98 2efeA1 LYS 150 HA -0.37 0.27 0.80 -0.75 4.32 4.26 2efeA1 LYS 150 HB2 -0.24 -0.05 0.05 -0.04 1.87 1.60 2efeA1 LYS 150 HB3 -0.29 0.03 -0.10 -0.04 1.79 1.38 2efeA1 LYS 150 HG2 -2.26 0.02 -0.02 -0.04 1.46 -0.85 2efeA1 LYS 150 HG3 -0.82 0.06 -0.25 -0.04 1.46 0.41 2efeA1 LYS 150 HD2 -0.38 0.01 -0.06 -0.04 1.69 1.21 2efeA1 LYS 150 HD3 -0.34 -0.02 0.01 -0.04 1.68 1.28 2efeA1 LYS 150 HE2 -0.25 0.02 0.02 -0.04 2.99 2.74 2efeA1 LYS 150 HE3 -0.78 -0.02 0.01 -0.04 2.99 2.16 2efeA1 ALA 151 H 0.08 -0.05 0.08 -0.55 8.40 7.96 2efeA1 ALA 151 HA 0.19 0.23 0.47 -0.75 4.34 4.47 2efeA1 ALA 151 HB3 0.07 -0.03 0.08 -0.04 1.41 1.49 2efeA1 PRO 152 HA 0.22 0.14 0.42 -0.51 4.44 4.72 2efeA1 PRO 152 HB2 0.00 -0.10 0.01 -0.04 2.28 2.15 2efeA1 PRO 152 HB3 -0.06 0.09 0.01 -0.04 2.02 2.01 2efeA1 PRO 152 HG2 0.00 0.21 -0.30 -0.04 2.03 1.90 2efeA1 PRO 152 HG3 -0.48 0.13 -0.08 -0.04 2.03 1.56 2efeA1 PRO 152 HD2 0.09 0.00 0.12 -0.04 3.68 3.84 2efeA1 PRO 152 HD3 0.19 0.24 0.17 -0.04 3.65 4.21 2efeA1 ARG 153 H 0.02 0.15 -0.10 -0.55 8.46 7.98 2efeA1 ARG 153 HA -0.01 0.07 0.40 -0.75 4.34 4.04 2efeA1 ARG 153 HB2 -0.03 0.01 0.10 -0.04 1.90 1.94 2efeA1 ARG 153 HB3 -0.02 -0.03 0.03 -0.04 1.80 1.74 2efeA1 ARG 153 HG2 -0.04 0.00 -0.20 -0.04 1.67 1.39 2efeA1 ARG 153 HG3 -0.03 0.01 -0.00 -0.04 1.67 1.60 2efeA1 ARG 153 HD2 -0.04 -0.02 -0.01 -0.04 3.22 3.11 2efeA1 ARG 153 HD3 -0.04 0.01 -0.08 -0.04 3.22 3.07 2efeA1 ASP 154 H -0.00 0.09 -0.30 -0.55 8.40 7.64 2efeA1 ASP 154 HA -0.17 0.04 0.36 -0.75 4.63 4.11 2efeA1 ASP 154 HB2 -0.04 0.02 -0.01 -0.04 2.71 2.65 2efeA1 ASP 154 HB3 -0.65 0.08 -0.02 -0.04 2.70 2.06 2efeA1 LYS 155 H 0.09 0.45 -0.24 -0.55 8.42 8.16 2efeA1 LYS 155 HA 0.12 0.13 0.59 -0.75 4.32 4.41 2efeA1 LYS 155 HB2 0.23 0.02 0.10 -0.04 1.87 2.18 2efeA1 LYS 155 HB3 0.23 -0.05 -0.05 -0.04 1.79 1.88 2efeA1 LYS 155 HG2 0.19 0.25 0.05 -0.04 1.46 1.91 2efeA1 LYS 155 HG3 0.21 -0.04 -0.25 -0.04 1.46 1.33 2efeA1 LYS 155 HD2 0.56 -0.07 -0.24 -0.04 1.69 1.91 2efeA1 LYS 155 HD3 0.37 -0.08 -0.06 -0.04 1.68 1.88 2efeA1 LYS 155 HE2 0.05 0.06 -0.01 -0.04 2.99 3.05 2efeA1 LYS 155 HE3 -0.10 -0.11 -0.05 -0.04 2.99 2.68 2efeA1 LEU 156 H 0.07 0.76 -0.06 -0.55 8.37 8.60 2efeA1 LEU 156 HA 0.14 0.00 0.37 -0.75 4.35 4.12 2efeA1 LEU 156 HB2 0.02 0.18 0.09 -0.04 1.64 1.89 2efeA1 LEU 156 HB3 0.02 0.03 -0.01 -0.04 1.64 1.63 2efeA1 LEU 156 HG -0.09 0.02 -0.04 -0.04 1.64 1.48 2efeA1 LEU 156 HD13 -0.05 -0.02 -0.11 -0.04 0.93 0.70 2efeA1 LEU 156 HD23 0.18 -0.02 -0.01 -0.04 0.89 1.00 2efeA1 VAL 157 H -0.02 0.54 -0.19 -0.55 8.24 8.03 2efeA1 VAL 157 HA 0.00 -0.05 0.41 -0.75 4.13 3.74 2efeA1 VAL 157 HB -0.12 0.14 0.11 -0.04 2.12 2.21 2efeA1 VAL 157 HG13 -0.05 -0.01 -0.07 -0.04 0.97 0.79 2efeA1 VAL 157 HG23 -0.04 0.04 -0.01 -0.04 0.95 0.90 2efeA1 CYS 158 H -0.00 0.42 -0.44 -0.55 8.50 7.94 2efeA1 CYS 158 HA 0.03 -0.00 0.38 -0.75 4.58 4.23 2efeA1 CYS 158 HB2 0.09 0.22 0.15 -0.04 2.97 3.38 2efeA1 CYS 158 HB3 0.09 0.12 -0.01 -0.04 2.97 3.13 2efeA1 ILE 159 H 0.09 0.36 -0.08 -0.55 8.25 8.07 2efeA1 ILE 159 HA 0.08 0.05 0.53 -0.75 4.18 4.08 2efeA1 ILE 159 HB 0.16 0.18 0.17 -0.04 1.89 2.36 2efeA1 ILE 159 HG12 0.11 -0.02 0.03 -0.04 1.49 1.58 2efeA1 ILE 159 HG13 0.13 0.08 0.06 -0.04 1.21 1.44 2efeA1 ILE 159 HG23 0.17 -0.03 -0.18 -0.04 0.93 0.85 2efeA1 ILE 159 HD13 0.26 -0.02 -0.05 -0.04 0.88 1.03 2efeA1 LEU 160 H 0.07 0.56 -0.20 -0.55 8.37 8.25 2efeA1 LEU 160 HA 0.04 -0.01 0.28 -0.75 4.35 3.91 2efeA1 LEU 160 HB2 0.03 0.08 0.10 -0.04 1.64 1.82 2efeA1 LEU 160 HB3 0.03 -0.07 -0.00 -0.04 1.64 1.55 2efeA1 LEU 160 HG 0.11 0.27 -0.01 -0.04 1.64 1.96 2efeA1 LEU 160 HD13 0.06 -0.03 -0.06 -0.04 0.93 0.86 2efeA1 LEU 160 HD23 0.20 -0.00 -0.05 -0.04 0.89 1.00 2efeA1 ASN 161 H 0.02 0.77 -0.04 -0.55 8.53 8.73 2efeA1 ASN 161 HA -0.00 -0.04 0.50 -0.75 4.76 4.46 2efeA1 ASN 161 HB2 0.02 0.16 0.15 -0.04 2.88 3.17 2efeA1 ASN 161 HB3 0.02 -0.06 -0.04 -0.04 2.79 2.68 2efeA1 ASN 161 HD21 -0.01 -0.06 -0.05 -0.04 7.03 6.87 2efeA1 ASN 161 HD22 0.01 0.03 -0.04 -0.04 7.74 7.70 2efeA1 CYS 162 H 0.04 0.64 -0.20 -0.55 8.50 8.43 2efeA1 CYS 162 HA 0.05 -0.05 0.53 -0.75 4.58 4.35 2efeA1 CYS 162 HB2 0.05 0.05 0.13 -0.04 2.97 3.15 2efeA1 CYS 162 HB3 0.05 0.16 0.22 -0.04 2.97 3.35 2efeA1 CYS 163 H 0.03 0.68 -0.12 -0.55 8.50 8.54 2efeA1 CYS 163 HA 0.20 -0.02 0.36 -0.75 4.58 4.36 2efeA1 CYS 163 HB2 -0.21 0.15 0.14 -0.04 2.97 3.02 2efeA1 CYS 163 HB3 -0.63 -0.10 -0.02 -0.04 2.97 2.19 2efeA1 LYS 164 H -0.08 0.55 -0.16 -0.55 8.42 8.18 2efeA1 LYS 164 HA -0.12 -0.02 0.45 -0.75 4.32 3.87 2efeA1 LYS 164 HB2 -0.03 0.12 0.17 -0.04 1.87 2.09 2efeA1 LYS 164 HB3 -0.02 -0.06 -0.05 -0.04 1.79 1.62 2efeA1 LYS 164 HG2 -0.07 -0.06 0.02 -0.04 1.46 1.30 2efeA1 LYS 164 HG3 -0.14 0.03 0.04 -0.04 1.46 1.35 2efeA1 LYS 164 HD2 -0.03 0.07 -0.23 -0.04 1.69 1.46 2efeA1 LYS 164 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 2efeA1 LYS 164 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2efeA1 LYS 164 HE3 -0.03 -0.04 -0.05 -0.04 2.99 2.84 2efeA1 VAL 165 H 0.02 0.72 -0.08 -0.55 8.24 8.36 2efeA1 VAL 165 HA 0.06 -0.01 0.52 -0.75 4.13 3.95 2efeA1 VAL 165 HB 0.07 0.21 0.18 -0.04 2.12 2.54 2efeA1 VAL 165 HG13 0.11 -0.04 -0.20 -0.04 0.97 0.79 2efeA1 VAL 165 HG23 0.04 0.02 -0.03 -0.04 0.95 0.95 2efeA1 ILE 166 H 0.08 0.67 -0.05 -0.55 8.25 8.40 2efeA1 ILE 166 HA 0.16 -0.04 0.39 -0.75 4.18 3.94 2efeA1 ILE 166 HB 0.15 0.15 0.15 -0.04 1.89 2.29 2efeA1 ILE 166 HG12 -0.17 -0.05 -0.03 -0.04 1.49 1.20 2efeA1 ILE 166 HG13 -0.00 0.15 0.04 -0.04 1.21 1.35 2efeA1 ILE 166 HG23 -0.26 -0.01 -0.17 -0.04 0.93 0.44 2efeA1 ILE 166 HD13 -0.28 -0.01 -0.19 -0.04 0.88 0.37 2efeA1 ASN 167 H 0.13 0.59 -0.16 -0.55 8.53 8.54 2efeA1 ASN 167 HA 0.16 -0.02 0.39 -0.75 4.76 4.54 2efeA1 ASN 167 HB2 -0.02 0.14 0.19 -0.04 2.88 3.15 2efeA1 ASN 167 HB3 0.02 -0.03 -0.01 -0.04 2.79 2.72 2efeA1 ASN 167 HD21 -0.63 -0.09 -0.06 -0.04 7.03 6.21 2efeA1 ASN 167 HD22 -0.44 0.03 -0.08 -0.04 7.74 7.20 2efeA1 ASN 168 H 0.08 0.56 -0.11 -0.55 8.53 8.51 2efeA1 ASN 168 HA 0.07 0.01 0.58 -0.75 4.76 4.67 2efeA1 ASN 168 HB2 0.07 0.08 0.20 -0.04 2.88 3.19 2efeA1 ASN 168 HB3 0.05 -0.06 0.06 -0.04 2.79 2.81 2efeA1 ASN 168 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.92 2efeA1 ASN 168 HD22 0.03 -0.04 -0.03 -0.04 7.74 7.66 2efeA1 LEU 169 H 0.16 0.67 -0.04 -0.55 8.37 8.61 2efeA1 LEU 169 HA 0.12 0.01 0.59 -0.75 4.35 4.31 2efeA1 LEU 169 HB2 0.47 0.11 0.14 -0.04 1.64 2.32 2efeA1 LEU 169 HB3 0.18 -0.08 0.05 -0.04 1.64 1.76 2efeA1 LEU 169 HG 0.16 0.24 0.07 -0.04 1.64 2.07 2efeA1 LEU 169 HD13 0.17 -0.05 -0.03 -0.04 0.93 0.97 2efeA1 LEU 169 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.87 2efeA1 LEU 170 H 0.26 0.75 0.04 -0.55 8.37 8.88 2efeA1 LEU 170 HA 0.42 0.10 0.57 -0.75 4.35 4.68 2efeA1 LEU 170 HB2 0.19 0.07 0.12 -0.04 1.64 1.98 2efeA1 LEU 170 HB3 0.24 -0.07 -0.03 -0.04 1.64 1.74 2efeA1 LEU 170 HG 0.15 0.08 -0.01 -0.04 1.64 1.82 2efeA1 LEU 170 HD13 0.04 -0.03 -0.23 -0.04 0.93 0.67 2efeA1 LEU 170 HD23 0.14 0.02 -0.00 -0.04 0.89 1.01 2efeA1 LEU 171 H 0.16 0.60 -0.14 -0.55 8.37 8.44 2efeA1 LEU 171 HA 0.15 0.00 0.49 -0.75 4.35 4.24 2efeA1 LEU 171 HB2 0.10 0.22 0.24 -0.04 1.64 2.15 2efeA1 LEU 171 HB3 0.08 0.06 0.14 -0.04 1.64 1.88 2efeA1 LEU 171 HG 0.06 -0.02 0.04 -0.04 1.64 1.67 2efeA1 LEU 171 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.90 2efeA1 LEU 171 HD23 0.08 -0.01 0.07 -0.04 0.89 0.98 2efeA1 ASN 172 H 0.10 0.52 -0.12 -0.55 8.53 8.48 2efeA1 ASN 172 HA 0.03 -0.03 0.46 -0.75 4.76 4.47 2efeA1 ASN 172 HB2 0.06 0.15 0.22 -0.04 2.88 3.27 2efeA1 ASN 172 HB3 0.02 -0.05 0.03 -0.04 2.79 2.75 2efeA1 ASN 172 HD21 0.02 -0.05 0.00 -0.04 7.03 6.97 2efeA1 ASN 172 HD22 0.02 -0.04 0.02 -0.04 7.74 7.71 2efeA1 ALA 173 H 0.10 0.38 -0.32 -0.55 8.40 8.02 2efeA1 ALA 173 HA -0.04 -0.01 0.40 -0.75 4.34 3.93 2efeA1 ALA 173 HB3 0.06 0.06 0.12 -0.04 1.41 1.61 2efeA1 SER 174 H 0.03 0.44 -0.13 -0.55 8.46 8.25 2efeA1 SER 174 HA -0.33 0.02 0.37 -0.75 4.49 3.79 2efeA1 SER 174 HB2 0.04 0.05 -0.23 -0.04 3.95 3.77 2efeA1 SER 174 HB3 0.18 -0.01 0.02 -0.04 3.93 4.08 2efeA1 ILE 175 H 0.01 0.57 -0.03 -0.55 8.25 8.25 2efeA1 ILE 175 HA -0.01 -0.01 0.46 -0.75 4.18 3.87 2efeA1 ILE 175 HB 0.00 0.12 0.20 -0.04 1.89 2.17 2efeA1 ILE 175 HG12 0.01 -0.06 0.05 -0.04 1.49 1.45 2efeA1 ILE 175 HG13 0.03 0.09 0.08 -0.04 1.21 1.37 2efeA1 ILE 175 HG23 -0.00 -0.02 -0.08 -0.04 0.93 0.78 2efeA1 ILE 175 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.78 2efeA1 ALA 176 H -0.03 0.55 -0.10 -0.55 8.40 8.27 2efeA1 ALA 176 HA -0.03 -0.04 0.38 -0.75 4.34 3.90 2efeA1 ALA 176 HB3 -0.04 0.00 0.12 -0.04 1.41 1.45 2efeA1 SER 177 H -0.11 0.51 -0.16 -0.55 8.46 8.15 2efeA1 SER 177 HA -0.06 0.12 0.84 -0.75 4.49 4.63 2efeA1 SER 177 HB2 -0.10 -0.13 0.17 -0.04 3.95 3.85 2efeA1 SER 177 HB3 -0.13 0.04 0.11 -0.04 3.93 3.92 2efeA1 ASN 178 H -0.05 0.35 -0.38 -0.55 8.53 7.90 2efeA1 ASN 178 HA -0.03 0.10 0.38 -0.75 4.76 4.46 2efeA1 ASN 178 HB2 -0.02 -0.03 -0.05 -0.04 2.88 2.74 2efeA1 ASN 178 HB3 -0.02 -0.06 0.27 -0.04 2.79 2.95 2efeA1 ASN 178 HD21 -0.01 -0.10 0.05 -0.04 7.03 6.93 2efeA1 ASN 178 HD22 -0.02 0.12 0.08 -0.04 7.74 7.88 2efeA1 GLU 179 H -0.07 0.53 -0.03 -0.55 8.60 8.48 2efeA1 GLU 179 HA -0.00 0.09 0.78 -0.75 4.29 4.41 2efeA1 GLU 179 HB2 -0.22 0.07 -0.10 -0.04 2.09 1.81 2efeA1 GLU 179 HB3 -0.14 0.05 -0.03 -0.04 1.99 1.83 2efeA1 GLU 179 HG2 0.14 -0.04 -0.03 -0.04 2.34 2.37 2efeA1 GLU 179 HG3 0.09 -0.16 0.12 -0.04 2.34 2.34 2efeA1 ASN 180 H 0.09 0.05 0.09 -0.55 8.53 8.21 2efeA1 ASN 180 HA 0.06 0.11 0.62 -0.75 4.76 4.80 2efeA1 ASN 180 HB2 0.05 0.01 0.08 -0.04 2.88 2.98 2efeA1 ASN 180 HB3 0.09 -0.01 0.05 -0.04 2.79 2.88 2efeA1 ASN 180 HD21 0.04 -0.04 -0.00 -0.04 7.03 6.98 2efeA1 ASN 180 HD22 0.05 -0.02 -0.03 -0.04 7.74 7.70 2efeA1 ALA 181 H 0.07 0.04 0.10 -0.55 8.40 8.06 2efeA1 ALA 181 HA 0.13 0.12 0.29 -0.75 4.34 4.13 2efeA1 ALA 181 HB3 0.06 -0.00 0.09 -0.04 1.41 1.52 2efeA1 PRO 182 HA -0.06 0.05 0.58 -0.51 4.44 4.49 2efeA1 PRO 182 HB2 0.00 -0.01 -0.05 -0.04 2.28 2.18 2efeA1 PRO 182 HB3 -0.14 0.07 0.05 -0.04 2.02 1.96 2efeA1 PRO 182 HG2 0.11 0.00 0.04 -0.04 2.03 2.14 2efeA1 PRO 182 HG3 0.22 0.01 -0.26 -0.04 2.03 1.96 2efeA1 PRO 182 HD2 0.13 0.03 0.19 -0.04 3.68 3.99 2efeA1 PRO 182 HD3 0.28 0.23 0.08 -0.04 3.65 4.20 2efeA1 GLY 183 H -0.07 0.03 0.16 -0.55 8.43 8.00 2efeA1 GLY 183 HA2 0.02 0.29 0.78 -0.51 4.01 4.59 2efeA1 GLY 183 HA3 0.00 0.03 0.40 -0.51 4.01 3.93 2efeA1 ALA 184 H 0.04 0.23 0.16 -0.55 8.40 8.28 2efeA1 ALA 184 HA 0.17 0.04 0.44 -0.75 4.34 4.23 2efeA1 ALA 184 HB3 0.09 0.04 0.10 -0.04 1.41 1.60 2efeA1 ASP 185 H -0.01 0.05 -0.21 -0.55 8.40 7.69 2efeA1 ASP 185 HA -0.04 0.14 0.40 -0.75 4.63 4.37 2efeA1 ASP 185 HB2 -0.05 -0.06 0.02 -0.04 2.71 2.57 2efeA1 ASP 185 HB3 -0.05 0.11 0.02 -0.04 2.70 2.74 2efeA1 GLU 186 H -0.11 0.07 -0.25 -0.55 8.60 7.77 2efeA1 GLU 186 HA -0.26 0.20 0.73 -0.75 4.29 4.20 2efeA1 GLU 186 HB2 -0.28 -0.04 0.15 -0.04 2.09 1.88 2efeA1 GLU 186 HB3 -0.51 0.05 0.01 -0.04 1.99 1.49 2efeA1 GLU 186 HG2 -1.83 0.08 0.01 -0.04 2.34 0.56 2efeA1 GLU 186 HG3 -1.03 0.05 0.01 -0.04 2.34 1.33 2efeA1 PHE 187 H 0.07 0.33 -0.01 -0.55 8.34 8.18 2efeA1 PHE 187 HA -0.14 0.05 0.20 -0.75 4.62 3.98 2efeA1 PHE 187 HB2 0.01 0.03 -0.05 -0.04 3.15 3.10 2efeA1 PHE 187 HB3 0.03 -0.07 0.07 -0.04 3.06 3.04 2efeA1 PHE 187 HD2 0.02 -0.01 -0.11 -0.04 7.28 7.14 2efeA1 PHE 187 HE2 0.03 0.07 0.01 -0.04 7.38 7.44 2efeA1 PHE 187 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.28 2efeA1 LEU 188 H 0.08 0.38 0.10 -0.55 8.37 8.38 2efeA1 LEU 188 HA -0.26 -0.03 0.40 -0.75 4.35 3.70 2efeA1 LEU 188 HB2 0.04 -0.09 0.13 -0.04 1.64 1.68 2efeA1 LEU 188 HB3 -0.07 0.16 0.11 -0.04 1.64 1.81 2efeA1 LEU 188 HG -0.19 0.03 -0.24 -0.04 1.64 1.20 2efeA1 LEU 188 HD13 -0.09 -0.04 0.01 -0.04 0.93 0.78 2efeA1 LEU 188 HD23 -0.08 0.00 -0.06 -0.04 0.89 0.71 2efeA1 PRO 189 HA -0.28 0.03 0.47 -0.51 4.44 4.14 2efeA1 PRO 189 HB2 -0.20 -0.01 -0.10 -0.04 2.28 1.92 2efeA1 PRO 189 HB3 -0.18 0.31 0.09 -0.04 2.02 2.19 2efeA1 PRO 189 HG2 -0.14 0.25 0.04 -0.04 2.03 2.14 2efeA1 PRO 189 HG3 -0.16 0.02 0.07 -0.04 2.03 1.93 2efeA1 PRO 189 HD2 -0.16 0.01 -0.62 -0.04 3.68 2.87 2efeA1 PRO 189 HD3 -0.13 0.04 0.03 -0.04 3.65 3.55 2efeA1 VAL 190 H -0.39 0.37 -0.35 -0.55 8.24 7.32 2efeA1 VAL 190 HA -0.63 0.03 0.56 -0.75 4.13 3.33 2efeA1 VAL 190 HB -0.62 0.10 0.13 -0.04 2.12 1.69 2efeA1 VAL 190 HG13 -1.66 -0.03 -0.09 -0.04 0.97 -0.84 2efeA1 VAL 190 HG23 -0.64 0.03 0.00 -0.04 0.95 0.30 2efeA1 LEU 191 H -0.64 0.67 0.07 -0.55 8.37 7.92 2efeA1 LEU 191 HA -0.36 -0.01 0.45 -0.75 4.35 3.67 2efeA1 LEU 191 HB2 -0.89 -0.05 0.03 -0.04 1.64 0.69 2efeA1 LEU 191 HB3 -0.39 0.10 0.10 -0.04 1.64 1.40 2efeA1 LEU 191 HG -0.14 0.01 -0.18 -0.04 1.64 1.29 2efeA1 LEU 191 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.74 2efeA1 LEU 191 HD23 0.02 -0.01 -0.19 -0.04 0.89 0.67 2efeA1 ILE 192 H -0.27 0.62 -0.19 -0.55 8.25 7.87 2efeA1 ILE 192 HA -0.10 -0.01 0.39 -0.75 4.18 3.71 2efeA1 ILE 192 HB -0.25 0.12 0.13 -0.04 1.89 1.85 2efeA1 ILE 192 HG12 -0.11 -0.02 0.06 -0.04 1.49 1.38 2efeA1 ILE 192 HG13 -0.20 -0.01 0.01 -0.04 1.21 0.97 2efeA1 ILE 192 HG23 -0.06 0.00 -0.13 -0.04 0.93 0.70 2efeA1 ILE 192 HD13 -0.57 -0.01 -0.11 -0.04 0.88 0.15 2efeA1 TYR 193 H -0.06 0.56 -0.06 -0.55 8.29 8.18 2efeA1 TYR 193 HA -0.07 0.02 0.35 -0.75 4.56 4.11 2efeA1 TYR 193 HB2 -0.16 0.08 0.11 -0.04 3.06 3.05 2efeA1 TYR 193 HB3 -0.27 0.05 0.12 -0.04 2.98 2.83 2efeA1 TYR 193 HD2 0.11 0.01 -0.22 -0.04 7.15 7.02 2efeA1 TYR 193 HE2 0.19 0.00 -0.20 -0.04 6.85 6.80 2efeA1 VAL 194 H -0.07 0.61 -0.20 -0.55 8.24 8.03 2efeA1 VAL 194 HA 0.06 0.06 0.36 -0.75 4.13 3.86 2efeA1 VAL 194 HB -0.13 0.10 0.10 -0.04 2.12 2.15 2efeA1 VAL 194 HG13 0.01 -0.04 -0.30 -0.04 0.97 0.60 2efeA1 VAL 194 HG23 -0.05 0.01 -0.01 -0.04 0.95 0.87 2efeA1 THR 195 H -0.07 0.53 -0.28 -0.55 8.28 7.91 2efeA1 THR 195 HA -0.02 0.01 0.46 -0.75 4.39 4.09 2efeA1 THR 195 HB -0.04 0.11 0.13 -0.04 4.32 4.49 2efeA1 THR 195 HG23 0.00 -0.03 -0.11 -0.04 1.22 1.04 2efeA1 ILE 196 H -0.08 0.56 -0.08 -0.55 8.25 8.10 2efeA1 ILE 196 HA -0.08 -0.03 0.43 -0.75 4.18 3.74 2efeA1 ILE 196 HB -0.18 0.12 0.15 -0.04 1.89 1.95 2efeA1 ILE 196 HG12 -0.04 -0.06 0.00 -0.04 1.49 1.35 2efeA1 ILE 196 HG13 -0.03 0.12 0.05 -0.04 1.21 1.32 2efeA1 ILE 196 HG23 -0.18 -0.01 -0.16 -0.04 0.93 0.54 2efeA1 ILE 196 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.70 2efeA1 LYS 197 H -0.20 0.61 -0.07 -0.55 8.42 8.20 2efeA1 LYS 197 HA -0.15 0.07 0.47 -0.75 4.32 3.96 2efeA1 LYS 197 HB2 -0.10 -0.00 0.11 -0.04 1.87 1.84 2efeA1 LYS 197 HB3 -0.08 -0.05 0.02 -0.04 1.79 1.63 2efeA1 LYS 197 HG2 -0.60 0.08 0.07 -0.04 1.46 0.97 2efeA1 LYS 197 HG3 -0.57 -0.09 -0.03 -0.04 1.46 0.73 2efeA1 LYS 197 HD2 -0.14 -0.06 0.02 -0.04 1.69 1.47 2efeA1 LYS 197 HD3 -0.22 0.03 0.03 -0.04 1.68 1.48 2efeA1 LYS 197 HE2 -0.29 0.08 0.03 -0.04 2.99 2.77 2efeA1 LYS 197 HE3 -0.74 -0.12 -0.03 -0.04 2.99 2.07 2efeA1 ALA 198 H -0.04 0.51 -0.20 -0.55 8.40 8.12 2efeA1 ALA 198 HA 0.01 0.01 0.55 -0.75 4.34 4.16 2efeA1 ALA 198 HB3 0.02 -0.06 0.14 -0.04 1.41 1.47 2efeA1 ASN 199 H -0.04 0.35 -0.35 -0.55 8.53 7.94 2efeA1 ASN 199 HA -0.02 -0.03 0.27 -0.75 4.76 4.23 2efeA1 ASN 199 HB2 -0.13 0.20 -0.07 -0.04 2.88 2.85 2efeA1 ASN 199 HB3 -0.07 0.02 0.04 -0.04 2.79 2.73 2efeA1 ASN 199 HD21 -1.29 0.11 0.13 -0.04 7.03 5.94 2efeA1 ASN 199 HD22 -0.58 0.04 -0.01 -0.04 7.74 7.15 2efeA1 PRO 200 HA 0.10 0.19 0.34 -0.51 4.44 4.55 2efeA1 PRO 200 HB2 0.10 -0.02 -0.11 -0.04 2.28 2.21 2efeA1 PRO 200 HB3 0.08 0.05 -0.11 -0.04 2.02 2.01 2efeA1 PRO 200 HG2 0.07 -0.09 -0.01 -0.04 2.03 1.95 2efeA1 PRO 200 HG3 0.05 0.02 -0.08 -0.04 2.03 1.98 2efeA1 PRO 200 HD2 0.05 -0.02 0.05 -0.04 3.68 3.71 2efeA1 PRO 200 HD3 0.02 0.24 -0.02 -0.04 3.65 3.85 2efeA1 PRO 201 HA 0.18 -0.01 0.43 -0.51 4.44 4.53 2efeA1 PRO 201 HB2 0.08 -0.01 0.01 -0.04 2.28 2.31 2efeA1 PRO 201 HB3 0.03 -0.01 0.09 -0.04 2.02 2.09 2efeA1 PRO 201 HG2 0.06 0.02 0.10 -0.04 2.03 2.17 2efeA1 PRO 201 HG3 0.11 0.11 0.13 -0.04 2.03 2.34 2efeA1 PRO 201 HD2 0.09 0.02 0.21 -0.04 3.68 3.96 2efeA1 PRO 201 HD3 0.11 0.29 0.29 -0.04 3.65 4.30 2efeA1 GLN 202 H 0.11 0.14 0.18 -0.55 8.47 8.36 2efeA1 GLN 202 HA 0.10 -0.08 0.41 -0.75 4.36 4.04 2efeA1 GLN 202 HB2 0.27 0.25 -0.10 -0.04 2.15 2.52 2efeA1 GLN 202 HB3 0.15 -0.15 0.16 -0.04 2.02 2.13 2efeA1 GLN 202 HG2 0.07 -0.03 0.05 -0.04 2.40 2.45 2efeA1 GLN 202 HG3 0.09 -0.01 -0.09 -0.04 2.39 2.34 2efeA1 GLN 202 HE21 0.31 0.08 -0.04 -0.04 6.97 7.28 2efeA1 GLN 202 HE22 0.10 -0.06 0.00 -0.04 7.69 7.69 2efeA1 LEU 203 H 0.14 0.23 -0.04 -0.55 8.37 8.15 2efeA1 LEU 203 HA 0.13 0.16 0.36 -0.75 4.35 4.25 2efeA1 LEU 203 HB2 0.10 0.31 0.01 -0.04 1.64 2.02 2efeA1 LEU 203 HB3 0.10 -0.06 0.06 -0.04 1.64 1.71 2efeA1 LEU 203 HG 0.07 -0.10 -0.24 -0.04 1.64 1.33 2efeA1 LEU 203 HD13 0.07 -0.00 -0.00 -0.04 0.93 0.96 2efeA1 LEU 203 HD23 0.04 0.02 -0.06 -0.04 0.89 0.86 2efeA1 HIS 204 H 0.17 0.10 -0.08 -0.55 8.41 8.06 2efeA1 HIS 204 HA 0.03 0.13 0.44 -0.75 4.63 4.48 2efeA1 HIS 204 HB2 0.02 0.12 -0.03 -0.04 3.26 3.33 2efeA1 HIS 204 HB3 0.00 -0.06 -0.02 -0.04 3.20 3.08 2efeA1 HIS 204 HD2 -0.04 -0.03 -0.12 -0.04 6.97 6.74 2efeA1 HIS 204 HE1 0.00 0.03 -0.03 -0.04 7.75 7.71 2efeA1 SER 205 H 0.04 0.09 -0.21 -0.55 8.46 7.84 2efeA1 SER 205 HA -0.21 0.02 0.54 -0.75 4.49 4.09 2efeA1 SER 205 HB2 -0.33 0.15 0.07 -0.04 3.95 3.80 2efeA1 SER 205 HB3 -1.04 -0.05 0.02 -0.04 3.93 2.81 2efeA1 ASN 206 H 0.11 0.52 -0.21 -0.55 8.53 8.41 2efeA1 ASN 206 HA 0.50 0.05 0.40 -0.75 4.76 4.95 2efeA1 ASN 206 HB2 0.20 0.09 0.16 -0.04 2.88 3.29 2efeA1 ASN 206 HB3 0.25 -0.05 -0.10 -0.04 2.79 2.85 2efeA1 ASN 206 HD21 0.23 -0.03 -0.08 -0.04 7.03 7.11 2efeA1 ASN 206 HD22 0.22 0.15 -0.20 -0.04 7.74 7.87 2efeA1 LEU 207 H 0.09 0.50 -0.20 -0.55 8.37 8.22 2efeA1 LEU 207 HA 0.33 0.03 0.45 -0.75 4.35 4.40 2efeA1 LEU 207 HB2 -0.03 0.05 0.12 -0.04 1.64 1.74 2efeA1 LEU 207 HB3 -0.05 -0.05 0.01 -0.04 1.64 1.50 2efeA1 LEU 207 HG 0.04 0.37 0.09 -0.04 1.64 2.11 2efeA1 LEU 207 HD13 -0.10 -0.02 -0.13 -0.04 0.93 0.63 2efeA1 LEU 207 HD23 0.07 -0.02 -0.08 -0.04 0.89 0.81 2efeA1 LEU 208 H -0.07 0.50 -0.07 -0.55 8.37 8.18 2efeA1 LEU 208 HA 0.02 0.01 0.42 -0.75 4.35 4.05 2efeA1 LEU 208 HB2 -0.18 0.11 0.22 -0.04 1.64 1.75 2efeA1 LEU 208 HB3 -0.03 -0.02 -0.06 -0.04 1.64 1.50 2efeA1 LEU 208 HG -0.39 0.06 0.05 -0.04 1.64 1.32 2efeA1 LEU 208 HD13 -0.06 -0.03 -0.02 -0.04 0.93 0.78 2efeA1 LEU 208 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.84 2efeA1 TYR 209 H 0.23 0.62 -0.17 -0.55 8.29 8.42 2efeA1 TYR 209 HA 0.26 -0.01 0.49 -0.75 4.56 4.55 2efeA1 TYR 209 HB2 0.20 -0.04 0.13 -0.04 3.06 3.30 2efeA1 TYR 209 HB3 0.30 0.18 0.15 -0.04 2.98 3.57 2efeA1 TYR 209 HD2 0.28 0.03 -0.12 -0.04 7.15 7.29 2efeA1 TYR 209 HE2 0.05 0.01 -0.20 -0.04 6.85 6.67 2efeA1 ILE 210 H 0.32 0.51 -0.15 -0.55 8.25 8.38 2efeA1 ILE 210 HA -0.02 -0.06 0.49 -0.75 4.18 3.84 2efeA1 ILE 210 HB 0.27 0.08 0.14 -0.04 1.89 2.35 2efeA1 ILE 210 HG12 0.19 -0.07 0.02 -0.04 1.49 1.59 2efeA1 ILE 210 HG13 0.36 0.19 0.08 -0.04 1.21 1.81 2efeA1 ILE 210 HG23 -0.31 -0.03 -0.17 -0.04 0.93 0.38 2efeA1 ILE 210 HD13 0.32 -0.03 -0.18 -0.04 0.88 0.95 2efeA1 GLN 211 H 0.17 0.71 -0.04 -0.55 8.47 8.76 2efeA1 GLN 211 HA -0.16 -0.02 0.40 -0.75 4.36 3.82 2efeA1 GLN 211 HB2 0.34 0.00 0.09 -0.04 2.15 2.54 2efeA1 GLN 211 HB3 0.08 0.09 0.17 -0.04 2.02 2.32 2efeA1 GLN 211 HG2 0.02 0.01 -0.15 -0.04 2.40 2.23 2efeA1 GLN 211 HG3 0.08 -0.03 0.01 -0.04 2.39 2.41 2efeA1 GLN 211 HE21 0.04 -0.04 -0.03 -0.04 6.97 6.90 2efeA1 GLN 211 HE22 0.03 0.02 -0.02 -0.04 7.69 7.68 2efeA1 ARG 212 H -0.08 0.59 -0.10 -0.55 8.46 8.33 2efeA1 ARG 212 HA -0.22 0.00 0.45 -0.75 4.34 3.82 2efeA1 ARG 212 HB2 -0.45 0.05 0.18 -0.04 1.90 1.64 2efeA1 ARG 212 HB3 -0.92 -0.08 0.02 -0.04 1.80 0.78 2efeA1 ARG 212 HG2 -0.19 -0.07 -0.00 -0.04 1.67 1.37 2efeA1 ARG 212 HG3 -0.11 0.06 0.07 -0.04 1.67 1.65 2efeA1 ARG 212 HD2 0.01 0.05 -0.13 -0.04 3.22 3.10 2efeA1 ARG 212 HD3 -0.13 -0.03 -0.02 -0.04 3.22 3.01 2efeA1 TYR 213 H -0.16 0.59 -0.06 -0.55 8.29 8.11 2efeA1 TYR 213 HA -0.03 0.12 0.31 -0.75 4.56 4.20 2efeA1 TYR 213 HB2 -0.61 0.16 0.08 -0.04 3.06 2.65 2efeA1 TYR 213 HB3 -0.14 -0.09 0.07 -0.04 2.98 2.78 2efeA1 TYR 213 HD2 -0.15 0.03 0.02 -0.04 7.15 7.01 2efeA1 TYR 213 HE2 0.09 0.04 -0.11 -0.04 6.85 6.83 2efeA1 ARG 214 H -0.06 0.51 -0.04 -0.55 8.46 8.32 2efeA1 ARG 214 HA 0.02 -0.14 0.53 -0.75 4.34 4.00 2efeA1 ARG 214 HB2 -0.09 -0.07 0.05 -0.04 1.90 1.74 2efeA1 ARG 214 HB3 -0.12 0.24 0.01 -0.04 1.80 1.89 2efeA1 ARG 214 HG2 -0.13 -0.01 -0.20 -0.04 1.67 1.28 2efeA1 ARG 214 HG3 -0.06 0.10 -0.33 -0.04 1.67 1.34 2efeA1 ARG 214 HD2 -0.05 -0.05 -0.25 -0.04 3.22 2.84 2efeA1 ARG 214 HD3 -0.06 0.01 -0.15 -0.04 3.22 2.97 2efeA1 ARG 215 H -0.03 0.03 0.13 -0.55 8.46 8.04 2efeA1 ARG 215 HA 0.14 0.09 0.44 -0.75 4.34 4.25 2efeA1 ARG 215 HB2 -0.08 -0.05 0.13 -0.04 1.90 1.87 2efeA1 ARG 215 HB3 -0.05 -0.05 0.01 -0.04 1.80 1.67 2efeA1 ARG 215 HG2 -0.36 0.08 0.06 -0.04 1.67 1.41 2efeA1 ARG 215 HG3 -0.33 -0.02 0.07 -0.04 1.67 1.36 2efeA1 ARG 215 HD2 -0.14 -0.00 -0.01 -0.04 3.22 3.02 2efeA1 ARG 215 HD3 -0.35 0.08 -0.01 -0.04 3.22 2.89 2efeA1 GLU 216 H 0.07 0.17 0.25 -0.55 8.60 8.53 2efeA1 GLU 216 HA -0.02 0.15 0.26 -0.75 4.29 3.93 2efeA1 GLU 216 HB2 -0.01 0.01 0.05 -0.04 2.09 2.11 2efeA1 GLU 216 HB3 0.00 0.17 0.16 -0.04 1.99 2.28 2efeA1 GLU 216 HG2 0.04 0.04 0.14 -0.04 2.34 2.52 2efeA1 GLU 216 HG3 0.01 -0.19 0.07 -0.04 2.34 2.19 2efeA1 SER 217 H 0.00 0.06 -0.20 -0.55 8.46 7.78 2efeA1 SER 217 HA -0.01 0.10 0.40 -0.75 4.49 4.22 2efeA1 SER 217 HB2 -0.01 0.02 0.06 -0.04 3.95 3.98 2efeA1 SER 217 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 2efeA1 LYS 218 H -0.03 0.49 -0.55 -0.55 8.42 7.78 2efeA1 LYS 218 HA -0.02 0.11 0.67 -0.75 4.32 4.33 2efeA1 LYS 218 HB2 -0.04 0.15 -0.01 -0.04 1.87 1.93 2efeA1 LYS 218 HB3 -0.03 -0.07 0.03 -0.04 1.79 1.68 2efeA1 LYS 218 HG2 -0.04 -0.08 -0.15 -0.04 1.46 1.16 2efeA1 LYS 218 HG3 -0.05 -0.04 -0.04 -0.04 1.46 1.29 2efeA1 LYS 218 HD2 -0.02 0.12 -0.37 -0.04 1.69 1.38 2efeA1 LYS 218 HD3 -0.03 -0.02 -0.13 -0.04 1.68 1.46 2efeA1 LYS 218 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2efeA1 LYS 218 HE3 -0.02 -0.00 -0.00 -0.04 2.99 2.92 2efeA1 LEU 219 H -0.04 0.28 -0.15 -0.55 8.37 7.91 2efeA1 LEU 219 HA -0.06 0.00 0.55 -0.75 4.35 4.08 2efeA1 LEU 219 HB2 -0.12 0.03 -0.03 -0.04 1.64 1.48 2efeA1 LEU 219 HB3 -0.07 0.08 0.18 -0.04 1.64 1.79 2efeA1 LEU 219 HG -0.11 -0.05 -0.05 -0.04 1.64 1.39 2efeA1 LEU 219 HD13 -0.38 -0.03 -0.15 -0.04 0.93 0.33 2efeA1 LEU 219 HD23 -0.30 0.03 -0.04 -0.04 0.89 0.53 2efeA1 VAL 220 H -0.00 0.45 0.00 -0.55 8.24 8.14 2efeA1 VAL 220 HA 0.01 0.16 0.67 -0.75 4.13 4.22 2efeA1 VAL 220 HB 0.00 -0.09 0.04 -0.04 2.12 2.03 2efeA1 VAL 220 HG13 -0.01 0.02 -0.37 -0.04 0.97 0.57 2efeA1 VAL 220 HG23 -0.00 -0.01 -0.20 -0.04 0.95 0.70 2efeA1 GLY 221 H 0.01 0.19 0.11 -0.55 8.43 8.20 2efeA1 GLY 221 HA2 0.00 0.10 0.33 -0.51 4.01 3.93 2efeA1 GLY 221 HA3 0.01 0.05 0.28 -0.51 4.01 3.84 2efeA1 GLU 222 H 0.03 0.18 0.22 -0.55 8.60 8.48 2efeA1 GLU 222 HA 0.03 0.07 0.42 -0.75 4.29 4.06 2efeA1 GLU 222 HB2 0.05 0.02 0.15 -0.04 2.09 2.28 2efeA1 GLU 222 HB3 0.12 0.04 0.08 -0.04 1.99 2.19 2efeA1 GLU 222 HG2 0.46 -0.03 -0.00 -0.04 2.34 2.74 2efeA1 GLU 222 HG3 0.10 0.01 0.05 -0.04 2.34 2.46 2efeA1 ALA 223 H 0.08 0.17 0.03 -0.55 8.40 8.14 2efeA1 ALA 223 HA 0.16 0.04 0.45 -0.75 4.34 4.24 2efeA1 ALA 223 HB3 0.04 0.07 0.13 -0.04 1.41 1.61 2efeA1 ALA 224 H 0.07 0.34 -0.59 -0.55 8.40 7.67 2efeA1 ALA 224 HA 0.14 0.08 0.35 -0.75 4.34 4.15 2efeA1 ALA 224 HB3 0.05 0.03 -0.29 -0.04 1.41 1.16 2efeA1 TYR 225 H 0.12 0.34 -0.31 -0.55 8.29 7.88 2efeA1 TYR 225 HA -0.10 0.05 0.39 -0.75 4.56 4.14 2efeA1 TYR 225 HB2 -0.20 0.01 0.06 -0.04 3.06 2.90 2efeA1 TYR 225 HB3 -0.41 0.09 0.14 -0.04 2.98 2.76 2efeA1 TYR 225 HD2 -1.13 0.02 -0.08 -0.04 7.15 5.92 2efeA1 TYR 225 HE2 -0.40 0.00 -0.05 -0.04 6.85 6.37 2efeA1 PHE 226 H 0.10 0.60 -0.04 -0.55 8.34 8.45 2efeA1 PHE 226 HA -0.11 0.03 0.62 -0.75 4.62 4.41 2efeA1 PHE 226 HB2 0.08 0.09 0.09 -0.04 3.15 3.38 2efeA1 PHE 226 HB3 0.09 0.00 0.01 -0.04 3.06 3.12 2efeA1 PHE 226 HD2 -0.04 0.03 -0.01 -0.04 7.28 7.23 2efeA1 PHE 226 HE2 -0.69 -0.02 -0.05 -0.04 7.38 6.57 2efeA1 PHE 226 HZ -0.24 0.00 -0.06 -0.04 7.32 6.99 2efeA1 PHE 227 H 0.27 0.49 -0.24 -0.55 8.34 8.31 2efeA1 PHE 227 HA 0.07 0.02 0.50 -0.75 4.62 4.46 2efeA1 PHE 227 HB2 0.06 0.10 0.07 -0.04 3.15 3.35 2efeA1 PHE 227 HB3 0.02 0.07 0.07 -0.04 3.06 3.19 2efeA1 PHE 227 HD2 0.04 0.02 -0.08 -0.04 7.28 7.21 2efeA1 PHE 227 HE2 0.04 0.01 -0.03 -0.04 7.38 7.35 2efeA1 PHE 227 HZ 0.03 0.21 0.07 -0.04 7.32 7.59 2efeA1 THR 228 H 0.04 0.55 -0.20 -0.55 8.28 8.12 2efeA1 THR 228 HA -0.11 0.00 0.44 -0.75 4.39 3.96 2efeA1 THR 228 HB -0.17 0.12 0.14 -0.04 4.32 4.36 2efeA1 THR 228 HG23 -0.07 -0.02 -0.05 -0.04 1.22 1.04 2efeA1 ASN 229 H -0.22 0.43 -0.23 -0.55 8.53 7.97 2efeA1 ASN 229 HA -0.12 0.01 0.50 -0.75 4.76 4.40 2efeA1 ASN 229 HB2 0.12 0.17 0.20 -0.04 2.88 3.32 2efeA1 ASN 229 HB3 0.20 -0.03 -0.04 -0.04 2.79 2.87 2efeA1 ASN 229 HD21 -1.66 -0.11 -0.05 -0.04 7.03 5.16 2efeA1 ASN 229 HD22 -0.95 0.58 0.12 -0.04 7.74 7.45 2efeA1 ILE 230 H -0.05 0.51 -0.12 -0.55 8.25 8.05 2efeA1 ILE 230 HA -0.05 0.04 0.51 -0.75 4.18 3.92 2efeA1 ILE 230 HB 0.01 0.03 0.10 -0.04 1.89 1.99 2efeA1 ILE 230 HG12 -0.04 -0.03 -0.02 -0.04 1.49 1.37 2efeA1 ILE 230 HG13 -0.03 -0.01 0.06 -0.04 1.21 1.19 2efeA1 ILE 230 HG23 -0.19 0.02 0.03 -0.04 0.93 0.75 2efeA1 ILE 230 HD13 0.03 0.01 0.00 -0.04 0.88 0.89 2efeA1 LEU 231 H -0.29 0.54 -0.15 -0.55 8.37 7.92 2efeA1 LEU 231 HA -0.15 0.01 0.48 -0.75 4.35 3.94 2efeA1 LEU 231 HB2 -0.20 0.10 0.13 -0.04 1.64 1.63 2efeA1 LEU 231 HB3 -0.12 -0.05 -0.01 -0.04 1.64 1.43 2efeA1 LEU 231 HG -0.92 0.10 -0.00 -0.04 1.64 0.78 2efeA1 LEU 231 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.75 2efeA1 LEU 231 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.65 2efeA1 SER 232 H -0.09 0.51 -0.20 -0.55 8.46 8.14 2efeA1 SER 232 HA -0.01 0.02 0.59 -0.75 4.49 4.34 2efeA1 SER 232 HB2 -0.01 -0.06 0.05 -0.04 3.95 3.89 2efeA1 SER 232 HB3 -0.05 0.03 0.10 -0.04 3.93 3.97 2efeA1 ALA 233 H -0.05 0.66 -0.04 -0.55 8.40 8.42 2efeA1 ALA 233 HA 0.00 0.01 0.57 -0.75 4.34 4.17 2efeA1 ALA 233 HB3 -0.06 0.02 0.03 -0.04 1.41 1.36 2efeA1 GLU 234 H -0.02 0.70 -0.10 -0.55 8.60 8.64 2efeA1 GLU 234 HA 0.03 0.02 0.39 -0.75 4.29 3.97 2efeA1 GLU 234 HB2 0.00 0.04 0.08 -0.04 2.09 2.17 2efeA1 GLU 234 HB3 0.00 0.14 0.11 -0.04 1.99 2.20 2efeA1 GLU 234 HG2 0.07 -0.01 -0.26 -0.04 2.34 2.10 2efeA1 GLU 234 HG3 0.07 -0.05 -0.05 -0.04 2.34 2.27 2efeA1 SER 235 H 0.03 0.40 -0.31 -0.55 8.46 8.03 2efeA1 SER 235 HA 0.02 -0.01 0.43 -0.75 4.49 4.18 2efeA1 SER 235 HB2 0.02 0.00 0.11 -0.04 3.95 4.04 2efeA1 SER 235 HB3 0.03 0.11 0.20 -0.04 3.93 4.23 2efeA1 PHE 236 H 0.16 0.64 -0.04 -0.55 8.34 8.56 2efeA1 PHE 236 HA -0.02 -0.01 0.39 -0.75 4.62 4.23 2efeA1 PHE 236 HB2 -0.03 -0.00 0.10 -0.04 3.15 3.17 2efeA1 PHE 236 HB3 -0.03 0.11 0.14 -0.04 3.06 3.23 2efeA1 PHE 236 HD2 -0.02 -0.01 -0.16 -0.04 7.28 7.05 2efeA1 PHE 236 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.26 2efeA1 PHE 236 HZ -0.00 0.25 -0.08 -0.04 7.32 7.45 2efeA1 ILE 237 H 0.15 0.50 -0.26 -0.55 8.25 8.09 2efeA1 ILE 237 HA 0.04 0.02 0.32 -0.75 4.18 3.80 2efeA1 ILE 237 HB 0.05 0.07 0.11 -0.04 1.89 2.08 2efeA1 ILE 237 HG12 0.13 -0.03 -0.03 -0.04 1.49 1.52 2efeA1 ILE 237 HG13 0.23 0.03 0.03 -0.04 1.21 1.46 2efeA1 ILE 237 HG23 0.01 -0.01 -0.12 -0.04 0.93 0.77 2efeA1 ILE 237 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 2efeA1 SER 238 H -0.00 0.54 -0.09 -0.55 8.46 8.37 2efeA1 SER 238 HA -0.02 -0.01 0.41 -0.75 4.49 4.12 2efeA1 SER 238 HB2 -0.03 0.12 0.05 -0.04 3.95 4.04 2efeA1 SER 238 HB3 -0.03 -0.10 0.02 -0.04 3.93 3.78 2efeA1 ASN 239 H -0.13 0.33 -0.60 -0.55 8.53 7.59 2efeA1 ASN 239 HA -0.09 0.09 0.56 -0.75 4.76 4.56 2efeA1 ASN 239 HB2 -0.18 0.13 0.06 -0.04 2.88 2.84 2efeA1 ASN 239 HB3 -0.14 -0.12 0.13 -0.04 2.79 2.62 2efeA1 ASN 239 HD21 -0.03 -0.11 -0.03 -0.04 7.03 6.82 2efeA1 ASN 239 HD22 -0.05 0.02 -0.06 -0.04 7.74 7.61 2efeA1 ILE 240 H -0.16 0.42 -0.36 -0.55 8.25 7.61 2efeA1 ILE 240 HA -0.35 -0.06 0.47 -0.75 4.18 3.49 2efeA1 ILE 240 HB -0.03 0.14 0.15 -0.04 1.89 2.11 2efeA1 ILE 240 HG12 -0.28 -0.05 -0.06 -0.04 1.49 1.06 2efeA1 ILE 240 HG13 -0.28 0.14 0.02 -0.04 1.21 1.05 2efeA1 ILE 240 HG23 0.14 -0.04 -0.19 -0.04 0.93 0.80 2efeA1 ILE 240 HD13 0.11 -0.02 -0.05 -0.04 0.88 0.88 2efeA1 ASP 241 H -0.26 0.08 0.28 -0.55 8.40 7.95 2efeA1 ASP 241 HA -0.62 0.19 0.51 -0.75 4.63 3.95 2efeA1 ASP 241 HB2 -0.32 -0.13 0.19 -0.04 2.71 2.41 2efeA1 ASP 241 HB3 -0.20 0.20 -0.01 -0.04 2.70 2.65 2efeA1 ALA 242 H -0.91 0.17 0.12 -0.55 8.40 7.23 2efeA1 ALA 242 HA -0.42 0.12 0.35 -0.75 4.34 3.64 2efeA1 ALA 242 HB3 -0.15 0.04 -0.04 -0.04 1.41 1.22 2efeA1 LYS 243 H -0.18 0.07 -0.06 -0.55 8.42 7.69 2efeA1 LYS 243 HA -0.04 0.10 0.47 -0.75 4.32 4.11 2efeA1 LYS 243 HB2 -0.05 -0.01 0.10 -0.04 1.87 1.87 2efeA1 LYS 243 HB3 -0.09 -0.04 0.08 -0.04 1.79 1.70 2efeA1 LYS 243 HG2 -0.05 0.03 -0.17 -0.04 1.46 1.23 2efeA1 LYS 243 HG3 -0.02 0.05 -0.16 -0.04 1.46 1.28 2efeA1 LYS 243 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.62 2efeA1 LYS 243 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 2efeA1 LYS 243 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2efeA1 LYS 243 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.95 2efeA1 SER 244 H -0.15 0.09 -0.34 -0.55 8.46 7.51 2efeA1 SER 244 HA 0.01 0.14 0.57 -0.75 4.49 4.46 2efeA1 SER 244 HB2 -0.23 0.05 0.10 -0.04 3.95 3.83 2efeA1 SER 244 HB3 -0.17 -0.04 0.07 -0.04 3.93 3.75 2efeA1 ILE 245 H 0.00 0.24 -0.18 -0.55 8.25 7.76 2efeA1 ILE 245 HA 0.18 0.42 0.92 -0.75 4.18 4.95 2efeA1 ILE 245 HB 0.18 -0.06 0.14 -0.04 1.89 2.12 2efeA1 ILE 245 HG12 0.16 0.09 -0.02 -0.04 1.49 1.67 2efeA1 ILE 245 HG13 0.23 0.00 -0.07 -0.04 1.21 1.33 2efeA1 ILE 245 HG23 0.22 -0.01 -0.14 -0.04 0.93 0.97 2efeA1 ILE 245 HD13 0.46 -0.02 -0.08 -0.04 0.88 1.20 2efeA1 SER 246 H 0.06 0.21 -0.47 -0.55 8.46 7.71 2efeA1 SER 246 HA 0.04 -0.03 0.35 -0.75 4.49 4.09 2efeA1 SER 246 HB2 0.07 0.11 -0.10 -0.04 3.95 3.99 2efeA1 SER 246 HB3 0.05 -0.10 0.15 -0.04 3.93 3.99 2efeA1 LEU 247 H 0.06 0.63 0.03 -0.55 8.37 8.55 2efeA1 LEU 247 HA 0.09 0.13 0.65 -0.75 4.35 4.46 2efeA1 LEU 247 HB2 0.26 -0.04 -0.01 -0.04 1.64 1.81 2efeA1 LEU 247 HB3 0.16 -0.11 0.01 -0.04 1.64 1.67 2efeA1 LEU 247 HG 0.20 0.27 -0.30 -0.04 1.64 1.77 2efeA1 LEU 247 HD13 0.40 -0.01 -0.10 -0.04 0.93 1.18 2efeA1 LEU 247 HD23 0.13 -0.00 0.05 -0.04 0.89 1.02 2efeA1 ASP 248 H 0.06 0.15 0.11 -0.55 8.40 8.17 2efeA1 ASP 248 HA 0.03 0.15 0.56 -0.75 4.63 4.62 2efeA1 ASP 248 HB2 0.03 -0.27 0.04 -0.04 2.71 2.46 2efeA1 ASP 248 HB3 0.02 0.08 0.14 -0.04 2.70 2.90 2efeA1 GLU 249 H 0.02 0.21 0.18 -0.55 8.60 8.46 2efeA1 GLU 249 HA 0.05 0.07 0.38 -0.75 4.29 4.04 2efeA1 GLU 249 HB2 0.01 0.00 0.16 -0.04 2.09 2.23 2efeA1 GLU 249 HB3 0.02 0.06 0.07 -0.04 1.99 2.10 2efeA1 GLU 249 HG2 -0.04 -0.05 0.10 -0.04 2.34 2.30 2efeA1 GLU 249 HG3 -0.02 0.02 0.12 -0.04 2.34 2.42 2efeA1 ALA 250 H 0.03 0.08 -0.12 -0.55 8.40 7.84 2efeA1 ALA 250 HA 0.02 0.14 0.55 -0.75 4.34 4.29 2efeA1 ALA 250 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 2efeA1 GLU 251 H 0.03 0.00 -0.26 -0.55 8.60 7.83 2efeA1 GLU 251 HA -0.03 0.11 0.51 -0.75 4.29 4.13 2efeA1 GLU 251 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 2efeA1 GLU 251 HB3 0.04 -0.08 0.15 -0.04 1.99 2.06 2efeA1 GLU 251 HG2 0.03 0.05 -0.12 -0.04 2.34 2.26 2efeA1 GLU 251 HG3 -0.05 0.00 0.04 -0.04 2.34 2.29 2efeA1 PHE 252 H 0.16 0.52 -0.24 -0.55 8.34 8.23 2efeA1 PHE 252 HA -0.12 0.11 0.30 -0.75 4.62 4.16 2efeA1 PHE 252 HB2 0.02 0.02 -0.01 -0.04 3.15 3.13 2efeA1 PHE 252 HB3 -0.01 0.02 0.14 -0.04 3.06 3.18 2efeA1 PHE 252 HD2 0.09 0.04 -0.14 -0.04 7.28 7.22 2efeA1 PHE 252 HE2 0.11 0.07 -0.16 -0.04 7.38 7.37 2efeA1 PHE 252 HZ 0.08 0.18 -0.19 -0.04 7.32 7.35 2efeA1 GLU 253 H 0.13 0.46 -0.04 -0.55 8.60 8.60 2efeA1 GLU 253 HA -0.06 0.05 0.31 -0.75 4.29 3.84 2efeA1 GLU 253 HB2 0.10 0.09 0.18 -0.04 2.09 2.42 2efeA1 GLU 253 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 2efeA1 GLU 253 HG2 0.04 -0.01 0.03 -0.04 2.34 2.35 2efeA1 GLU 253 HG3 0.00 0.00 0.04 -0.04 2.34 2.34 2efeA1 LYS 254 H -0.09 0.33 -0.39 -0.55 8.42 7.72 2efeA1 LYS 254 HA -0.09 0.03 0.56 -0.75 4.32 4.06 2efeA1 LYS 254 HB2 -0.05 -0.01 0.11 -0.04 1.87 1.87 2efeA1 LYS 254 HB3 -0.09 0.10 0.16 -0.04 1.79 1.92 2efeA1 LYS 254 HG2 -0.07 -0.04 0.04 -0.04 1.46 1.36 2efeA1 LYS 254 HG3 -0.05 -0.04 0.00 -0.04 1.46 1.34 2efeA1 LYS 254 HD2 -0.13 0.09 -0.47 -0.04 1.69 1.14 2efeA1 LYS 254 HD3 -0.07 -0.02 -0.09 -0.04 1.68 1.46 2efeA1 LYS 254 HE2 -0.04 -0.06 -0.02 -0.04 2.99 2.83 2efeA1 LYS 254 HE3 -0.08 0.04 0.06 -0.04 2.99 2.97 2efeA1 ASN 255 H -0.34 0.52 -0.08 -0.55 8.53 8.09 2efeA1 ASN 255 HA -0.38 0.01 0.51 -0.75 4.76 4.16 2efeA1 ASN 255 HB2 -1.23 0.16 0.16 -0.04 2.88 1.93 2efeA1 ASN 255 HB3 -2.31 -0.01 -0.05 -0.04 2.79 0.37 2efeA1 ASN 255 HD21 -0.12 -0.12 -0.06 -0.04 7.03 6.69 2efeA1 ASN 255 HD22 -0.38 -0.08 -0.10 -0.04 7.74 7.14 2efeA1 MET 256 H -0.52 0.42 -0.20 -0.55 8.47 7.62 2efeA1 MET 256 HA -0.12 0.08 0.47 -0.75 4.52 4.21 2efeA1 MET 256 HB2 -0.20 0.08 0.12 -0.04 2.15 2.10 2efeA1 MET 256 HB3 -0.10 -0.02 0.00 -0.04 2.03 1.87 2efeA1 MET 256 HG2 -0.93 0.17 -0.04 -0.04 2.63 1.78 2efeA1 MET 256 HG3 -0.37 -0.07 -0.06 -0.04 2.56 2.01 2efeA1 MET 256 HE3 0.07 0.00 -0.01 -0.04 2.10 2.13 2efeA1 GLU 257 H -0.14 0.41 -0.13 -0.55 8.60 8.19 2efeA1 GLU 257 HA -0.05 0.02 0.45 -0.75 4.29 3.96 2efeA1 GLU 257 HB2 -0.08 0.12 0.24 -0.04 2.09 2.33 2efeA1 GLU 257 HB3 -0.04 -0.04 0.02 -0.04 1.99 1.89 2efeA1 GLU 257 HG2 -0.05 0.15 0.11 -0.04 2.34 2.51 2efeA1 GLU 257 HG3 -0.04 -0.06 0.04 -0.04 2.34 2.24 2efeA1 SER 258 H -0.10 0.46 -0.11 -0.55 8.46 8.15 2efeA1 SER 258 HA -0.03 -0.01 0.36 -0.75 4.49 4.05 2efeA1 SER 258 HB2 -0.08 0.12 0.06 -0.04 3.95 4.01 2efeA1 SER 258 HB3 -0.03 -0.03 0.04 -0.04 3.93 3.86 2efeA1 ALA 259 H -0.05 0.32 -0.38 -0.55 8.40 7.74 2efeA1 ALA 259 HA 0.02 0.03 0.57 -0.75 4.34 4.21 2efeA1 ALA 259 HB3 0.07 0.06 0.17 -0.04 1.41 1.67 2efeA1 ARG 260 H -0.02 0.44 -0.08 -0.55 8.46 8.25 2efeA1 ARG 260 HA 0.00 0.05 0.44 -0.75 4.34 4.08 2efeA1 ARG 260 HB2 -0.01 0.13 0.18 -0.04 1.90 2.15 2efeA1 ARG 260 HB3 -0.00 -0.08 0.02 -0.04 1.80 1.69 2efeA1 ARG 260 HG2 0.01 -0.04 0.03 -0.04 1.67 1.62 2efeA1 ARG 260 HG3 -0.01 0.10 0.06 -0.04 1.67 1.78 2efeA1 ARG 260 HD2 -0.01 -0.02 -0.04 -0.04 3.22 3.10 2efeA1 ARG 260 HD3 0.00 -0.06 -0.01 -0.04 3.22 3.11 2efeA1 ALA 261 H -0.01 0.26 -0.29 -0.55 8.40 7.81 2efeA1 ALA 261 HA -0.00 0.01 0.54 -0.75 4.34 4.14 2efeA1 ALA 261 HB3 -0.01 -0.02 0.07 -0.04 1.41 1.41 2efeA1 ARG 262 H 0.00 0.31 -0.29 -0.55 8.46 7.94 2efeA1 ARG 262 HA 0.00 0.03 0.36 -0.75 4.34 3.97 2efeA1 ARG 262 HB2 0.01 0.20 0.15 -0.04 1.90 2.22 2efeA1 ARG 262 HB3 0.01 -0.07 0.09 -0.04 1.80 1.79 2efeA1 ARG 262 HG2 0.00 -0.11 -0.00 -0.04 1.67 1.52 2efeA1 ARG 262 HG3 0.00 0.37 0.15 -0.04 1.67 2.15 2efeA1 ARG 262 HD2 0.01 0.05 0.05 -0.04 3.22 3.29 2efeA1 ARG 262 HD3 0.01 -0.06 0.03 -0.04 3.22 3.16