============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 6 0.840 15.014 26.302 16.291 -99.200 -91.000 PHE 14 1.000 13.141 31.332 18.904 -99.200 -91.000 TYR 23 0.840 9.238 29.345 36.097 -99.200 -91.000 HIS 31 0.900 21.294 32.968 37.632 -99.200 -91.000 PHE 33 1.000 22.266 24.322 43.115 -99.200 -91.000 HIS 35 0.900 25.144 28.701 34.216 -99.200 -91.000 PHE 49 1.000 22.293 25.676 18.764 -99.200 -91.000 HIS 54 0.900 22.860 25.437 27.824 -99.200 -91.000 HIS 60 0.900 29.959 35.925 31.202 -99.200 -91.000 TRP 67 1.040 30.687 22.585 38.401 -99.200 -91.000 TRP6 67 1.020 29.088 23.221 36.776 -99.200 -91.000 TRP 74 1.040 26.904 12.705 36.898 -99.200 -91.000 TRP6 74 1.020 26.178 12.000 39.028 -99.200 -91.000 TYR 80 0.840 30.738 17.534 38.957 -99.200 -91.000 TRP 90 1.040 14.875 15.098 39.798 -99.200 -91.000 TRP6 90 1.020 13.533 13.214 40.316 -99.200 -91.000 PHE 107 1.000 10.965 12.930 45.124 -99.200 -91.000 HIS 113 0.900 22.051 17.319 49.488 -99.200 -91.000 PHE 114 1.000 18.600 20.955 45.192 -99.200 -91.000 TRP 132 1.040 15.498 25.647 24.987 -99.200 -91.000 TRP6 132 1.020 14.880 26.992 23.130 -99.200 -91.000 PHE 139 1.000 13.079 21.237 13.939 -99.200 -91.000 HIS 143 0.900 29.446 23.751 18.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gmyA1 LYS 2 HA 0.01 -0.15 0.23 -0.75 4.32 3.64 2gmyA1 LYS 2 HB2 0.00 -0.06 0.04 -0.04 1.87 1.82 2gmyA1 LYS 2 HB3 0.01 0.00 -0.02 -0.04 1.79 1.74 2gmyA1 LYS 2 HG2 0.00 0.20 -0.09 -0.04 1.46 1.53 2gmyA1 LYS 2 HG3 -0.00 -0.08 0.03 -0.04 1.46 1.36 2gmyA1 LYS 2 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.59 2gmyA1 LYS 2 HD3 0.00 0.01 -0.05 -0.04 1.68 1.61 2gmyA1 LYS 2 HE2 -0.00 0.11 -0.01 -0.04 2.99 3.05 2gmyA1 LYS 2 HE3 -0.00 -0.06 -0.00 -0.04 2.99 2.88 2gmyA1 THR 3 H 0.01 -0.04 0.09 -0.55 8.28 7.78 2gmyA1 THR 3 HA 0.04 0.34 0.52 -0.75 4.39 4.53 2gmyA1 THR 3 HB -0.01 -0.08 0.01 -0.04 4.32 4.20 2gmyA1 THR 3 HG23 0.01 -0.04 -0.18 -0.04 1.22 0.97 2gmyA1 ARG 4 H 0.08 0.66 0.21 -0.55 8.46 8.86 2gmyA1 ARG 4 HA 0.02 0.12 0.64 -0.75 4.34 4.37 2gmyA1 ARG 4 HB2 0.17 -0.05 0.19 -0.04 1.90 2.17 2gmyA1 ARG 4 HB3 0.08 -0.07 0.03 -0.04 1.80 1.79 2gmyA1 ARG 4 HG2 0.05 -0.05 0.00 -0.04 1.67 1.64 2gmyA1 ARG 4 HG3 0.07 0.11 -0.08 -0.04 1.67 1.73 2gmyA1 ARG 4 HD2 0.13 0.12 0.03 -0.04 3.22 3.46 2gmyA1 ARG 4 HD3 0.13 -0.07 0.08 -0.04 3.22 3.32 2gmyA1 ILE 5 H 0.02 0.30 0.18 -0.55 8.25 8.20 2gmyA1 ILE 5 HA -0.11 0.18 0.75 -0.75 4.18 4.25 2gmyA1 ILE 5 HB -0.75 -0.03 0.02 -0.04 1.89 1.09 2gmyA1 ILE 5 HG12 -0.16 0.06 -0.05 -0.04 1.49 1.30 2gmyA1 ILE 5 HG13 -0.14 -0.01 -0.55 -0.04 1.21 0.47 2gmyA1 ILE 5 HG23 -0.27 -0.04 -0.30 -0.04 0.93 0.29 2gmyA1 ILE 5 HD13 -0.35 -0.00 -0.06 -0.04 0.88 0.42 2gmyA1 ASN 6 H -0.10 0.24 0.03 -0.55 8.53 8.15 2gmyA1 ASN 6 HA -0.18 0.13 0.77 -0.75 4.76 4.73 2gmyA1 ASN 6 HB2 -0.10 0.12 0.11 -0.04 2.88 2.96 2gmyA1 ASN 6 HB3 -0.12 0.01 0.21 -0.04 2.79 2.85 2gmyA1 ASN 6 HD21 -0.14 0.03 -0.00 -0.04 7.03 6.88 2gmyA1 ASN 6 HD22 -0.10 0.08 0.02 -0.04 7.74 7.70 2gmyA1 TYR 7 H -0.26 0.34 0.03 -0.55 8.29 7.84 2gmyA1 TYR 7 HA -0.17 0.08 0.16 -0.75 4.56 3.88 2gmyA1 TYR 7 HB2 0.12 0.02 -0.00 -0.04 3.06 3.15 2gmyA1 TYR 7 HB3 -0.19 0.11 0.00 -0.04 2.98 2.86 2gmyA1 TYR 7 HD2 0.27 0.09 -0.07 -0.04 7.15 7.39 2gmyA1 TYR 7 HE2 0.41 0.02 -0.03 -0.04 6.85 7.21 2gmyA1 ALA 8 H -0.72 0.09 -0.15 -0.55 8.40 7.08 2gmyA1 ALA 8 HA -0.32 0.08 0.35 -0.75 4.34 3.70 2gmyA1 ALA 8 HB3 -0.86 0.02 0.01 -0.04 1.41 0.54 2gmyA1 LYS 9 H -0.21 0.07 -0.42 -0.55 8.42 7.31 2gmyA1 LYS 9 HA -0.09 0.12 0.54 -0.75 4.32 4.14 2gmyA1 LYS 9 HB2 -0.11 0.06 0.10 -0.04 1.87 1.87 2gmyA1 LYS 9 HB3 -0.07 0.04 -0.02 -0.04 1.79 1.69 2gmyA1 LYS 9 HG2 -0.15 -0.09 -0.09 -0.04 1.46 1.09 2gmyA1 LYS 9 HG3 -0.11 0.00 -0.00 -0.04 1.46 1.32 2gmyA1 LYS 9 HD2 -0.06 0.02 -0.01 -0.04 1.69 1.60 2gmyA1 LYS 9 HD3 -0.06 0.03 0.02 -0.04 1.68 1.62 2gmyA1 LYS 9 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.89 2gmyA1 LYS 9 HE3 -0.08 -0.01 -0.07 -0.04 2.99 2.78 2gmyA1 ALA 10 H -0.08 0.47 0.02 -0.55 8.40 8.26 2gmyA1 ALA 10 HA -0.04 0.06 0.42 -0.75 4.34 4.02 2gmyA1 ALA 10 HB3 -0.07 -0.02 0.03 -0.04 1.41 1.31 2gmyA1 SER 11 H 0.03 0.50 -0.26 -0.55 8.46 8.19 2gmyA1 SER 11 HA 0.03 0.20 0.56 -0.75 4.49 4.54 2gmyA1 SER 11 HB2 0.04 0.14 -0.04 -0.04 3.95 4.05 2gmyA1 SER 11 HB3 0.09 -0.01 0.13 -0.04 3.93 4.09 2gmyA1 PRO 12 HA 0.15 0.13 0.51 -0.51 4.44 4.72 2gmyA1 PRO 12 HB2 0.06 -0.04 0.05 -0.04 2.28 2.32 2gmyA1 PRO 12 HB3 0.07 0.02 0.11 -0.04 2.02 2.19 2gmyA1 PRO 12 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 2gmyA1 PRO 12 HG3 0.00 0.20 0.14 -0.04 2.03 2.33 2gmyA1 PRO 12 HD2 0.03 0.03 0.10 -0.04 3.68 3.80 2gmyA1 PRO 12 HD3 0.01 0.36 -0.31 -0.04 3.65 3.68 2gmyA1 GLU 13 H 0.07 0.17 -0.20 -0.55 8.60 8.09 2gmyA1 GLU 13 HA 0.07 0.08 0.37 -0.75 4.29 4.06 2gmyA1 GLU 13 HB2 0.05 -0.02 0.05 -0.04 2.09 2.13 2gmyA1 GLU 13 HB3 0.04 0.04 -0.01 -0.04 1.99 2.01 2gmyA1 GLU 13 HG2 0.05 -0.04 0.04 -0.04 2.34 2.35 2gmyA1 GLU 13 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 2gmyA1 ALA 14 H 0.09 0.16 -0.18 -0.55 8.40 7.93 2gmyA1 ALA 14 HA 0.04 0.05 0.42 -0.75 4.34 4.10 2gmyA1 ALA 14 HB3 0.08 0.05 0.08 -0.04 1.41 1.58 2gmyA1 PHE 15 H 0.29 0.53 -0.12 -0.55 8.34 8.49 2gmyA1 PHE 15 HA 0.16 -0.00 0.39 -0.75 4.62 4.41 2gmyA1 PHE 15 HB2 0.23 0.02 -0.01 -0.04 3.15 3.35 2gmyA1 PHE 15 HB3 0.12 0.17 0.17 -0.04 3.06 3.49 2gmyA1 PHE 15 HD2 0.38 0.04 -0.05 -0.04 7.28 7.60 2gmyA1 PHE 15 HE2 0.31 0.01 -0.04 -0.04 7.38 7.62 2gmyA1 PHE 15 HZ 0.15 0.02 -0.04 -0.04 7.32 7.41 2gmyA1 LYS 16 H 0.18 0.62 -0.12 -0.55 8.42 8.55 2gmyA1 LYS 16 HA -0.07 -0.01 0.41 -0.75 4.32 3.90 2gmyA1 LYS 16 HB2 0.07 0.13 0.17 -0.04 1.87 2.20 2gmyA1 LYS 16 HB3 0.04 -0.05 0.01 -0.04 1.79 1.76 2gmyA1 LYS 16 HG2 0.12 -0.05 0.04 -0.04 1.46 1.52 2gmyA1 LYS 16 HG3 0.20 0.18 0.09 -0.04 1.46 1.89 2gmyA1 LYS 16 HD2 0.08 -0.02 -0.05 -0.04 1.69 1.66 2gmyA1 LYS 16 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.67 2gmyA1 LYS 16 HE2 0.11 -0.01 -0.02 -0.04 2.99 3.03 2gmyA1 LYS 16 HE3 0.10 -0.01 -0.08 -0.04 2.99 2.96 2gmyA1 ALA 17 H 0.01 0.45 -0.26 -0.55 8.40 8.04 2gmyA1 ALA 17 HA -0.02 0.01 0.41 -0.75 4.34 3.98 2gmyA1 ALA 17 HB3 -0.03 0.04 0.12 -0.04 1.41 1.50 2gmyA1 VAL 18 H -0.13 0.51 -0.06 -0.55 8.24 8.01 2gmyA1 VAL 18 HA -0.25 0.03 0.54 -0.75 4.13 3.69 2gmyA1 VAL 18 HB -0.51 0.10 0.13 -0.04 2.12 1.79 2gmyA1 VAL 18 HG13 -1.44 -0.02 -0.04 -0.04 0.97 -0.56 2gmyA1 VAL 18 HG23 -0.32 0.04 0.03 -0.04 0.95 0.66 2gmyA1 MET 19 H -0.18 0.61 -0.12 -0.55 8.47 8.24 2gmyA1 MET 19 HA 0.24 -0.02 0.44 -0.75 4.52 4.42 2gmyA1 MET 19 HB2 -0.15 0.10 0.16 -0.04 2.15 2.22 2gmyA1 MET 19 HB3 -0.02 -0.04 0.02 -0.04 2.03 1.95 2gmyA1 MET 19 HG2 -0.78 0.14 0.02 -0.04 2.63 1.96 2gmyA1 MET 19 HG3 -0.47 -0.03 -0.03 -0.04 2.56 1.99 2gmyA1 MET 19 HE3 0.08 -0.01 0.02 -0.04 2.10 2.14 2gmyA1 ALA 20 H -0.01 0.53 -0.24 -0.55 8.40 8.13 2gmyA1 ALA 20 HA 0.05 0.01 0.51 -0.75 4.34 4.15 2gmyA1 ALA 20 HB3 0.02 0.04 0.11 -0.04 1.41 1.53 2gmyA1 LEU 21 H 0.00 0.43 -0.13 -0.55 8.37 8.13 2gmyA1 LEU 21 HA 0.09 0.03 0.49 -0.75 4.35 4.20 2gmyA1 LEU 21 HB2 -0.03 0.02 0.14 -0.04 1.64 1.73 2gmyA1 LEU 21 HB3 -0.04 0.14 0.19 -0.04 1.64 1.89 2gmyA1 LEU 21 HG 0.07 -0.03 -0.17 -0.04 1.64 1.47 2gmyA1 LEU 21 HD13 0.07 -0.02 0.04 -0.04 0.93 0.98 2gmyA1 LEU 21 HD23 -0.06 0.00 -0.01 -0.04 0.89 0.79 2gmyA1 GLU 22 H 0.15 0.56 -0.09 -0.55 8.60 8.68 2gmyA1 GLU 22 HA 0.24 -0.02 0.45 -0.75 4.29 4.20 2gmyA1 GLU 22 HB2 0.66 0.03 0.09 -0.04 2.09 2.83 2gmyA1 GLU 22 HB3 0.28 0.16 0.16 -0.04 1.99 2.54 2gmyA1 GLU 22 HG2 0.17 -0.01 -0.03 -0.04 2.34 2.43 2gmyA1 GLU 22 HG3 0.14 -0.00 -0.18 -0.04 2.34 2.26 2gmyA1 ASN 23 H 0.12 0.58 -0.20 -0.55 8.53 8.48 2gmyA1 ASN 23 HA 0.06 -0.02 0.42 -0.75 4.76 4.47 2gmyA1 ASN 23 HB2 0.07 0.06 0.13 -0.04 2.88 3.10 2gmyA1 ASN 23 HB3 0.08 0.14 0.15 -0.04 2.79 3.12 2gmyA1 ASN 23 HD21 0.05 -0.03 -0.04 -0.04 7.03 6.97 2gmyA1 ASN 23 HD22 0.06 0.02 -0.02 -0.04 7.74 7.76 2gmyA1 TYR 24 H 0.18 0.49 -0.20 -0.55 8.29 8.22 2gmyA1 TYR 24 HA 0.03 0.02 0.44 -0.75 4.56 4.30 2gmyA1 TYR 24 HB2 0.02 -0.02 0.09 -0.04 3.06 3.11 2gmyA1 TYR 24 HB3 0.03 0.14 0.18 -0.04 2.98 3.29 2gmyA1 TYR 24 HD2 0.02 0.02 -0.07 -0.04 7.15 7.08 2gmyA1 TYR 24 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 2gmyA1 VAL 25 H 0.09 0.52 -0.11 -0.55 8.24 8.20 2gmyA1 VAL 25 HA -0.26 -0.03 0.31 -0.75 4.13 3.40 2gmyA1 VAL 25 HB 0.07 0.12 0.18 -0.04 2.12 2.46 2gmyA1 VAL 25 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.85 2gmyA1 VAL 25 HG23 0.15 0.04 0.00 -0.04 0.95 1.10 2gmyA1 GLN 26 H -0.01 0.59 -0.14 -0.55 8.47 8.37 2gmyA1 GLN 26 HA 0.02 -0.04 0.32 -0.75 4.36 3.91 2gmyA1 GLN 26 HB2 0.02 0.13 0.12 -0.04 2.15 2.38 2gmyA1 GLN 26 HB3 0.03 -0.06 0.01 -0.04 2.02 1.97 2gmyA1 GLN 26 HG2 0.05 0.18 0.03 -0.04 2.40 2.62 2gmyA1 GLN 26 HG3 0.04 -0.05 -0.03 -0.04 2.39 2.31 2gmyA1 GLN 26 HE21 0.02 -0.05 -0.01 -0.04 6.97 6.89 2gmyA1 GLN 26 HE22 0.02 0.02 0.02 -0.04 7.69 7.70 2gmyA1 SER 27 H -0.12 0.49 -0.32 -0.55 8.46 7.97 2gmyA1 SER 27 HA -0.02 0.13 0.89 -0.75 4.49 4.73 2gmyA1 SER 27 HB2 -0.01 -0.07 0.17 -0.04 3.95 4.01 2gmyA1 SER 27 HB3 0.00 -0.05 0.01 -0.04 3.93 3.85 2gmyA1 SER 28 H -0.25 0.45 -0.30 -0.55 8.46 7.81 2gmyA1 SER 28 HA -0.31 0.07 0.33 -0.75 4.49 3.83 2gmyA1 SER 28 HB2 -0.26 -0.12 0.10 -0.04 3.95 3.63 2gmyA1 SER 28 HB3 -0.85 0.16 0.12 -0.04 3.93 3.32 2gmyA1 GLY 29 H -0.11 0.19 -0.34 -0.55 8.43 7.62 2gmyA1 GLY 29 HA2 -0.07 0.02 0.24 -0.51 4.01 3.69 2gmyA1 GLY 29 HA3 -0.03 0.16 0.77 -0.51 4.01 4.40 2gmyA1 LEU 30 H -0.08 0.10 -0.23 -0.55 8.37 7.62 2gmyA1 LEU 30 HA 0.05 -0.00 0.48 -0.75 4.35 4.12 2gmyA1 LEU 30 HB2 -0.04 0.07 0.04 -0.04 1.64 1.66 2gmyA1 LEU 30 HB3 0.05 0.02 -0.12 -0.04 1.64 1.55 2gmyA1 LEU 30 HG -0.00 0.01 -0.06 -0.04 1.64 1.55 2gmyA1 LEU 30 HD13 -0.00 0.00 -0.19 -0.04 0.93 0.70 2gmyA1 LEU 30 HD23 0.05 0.01 0.01 -0.04 0.89 0.92 2gmyA1 GLU 31 H 0.12 0.08 0.18 -0.55 8.60 8.44 2gmyA1 GLU 31 HA -0.22 0.13 0.46 -0.75 4.29 3.90 2gmyA1 GLU 31 HB2 -0.04 0.09 0.20 -0.04 2.09 2.30 2gmyA1 GLU 31 HB3 -0.61 -0.19 0.08 -0.04 1.99 1.23 2gmyA1 GLU 31 HG2 -0.29 -0.14 0.08 -0.04 2.34 1.95 2gmyA1 GLU 31 HG3 -0.17 0.11 0.12 -0.04 2.34 2.37 2gmyA1 HIS 32 H -0.27 0.20 0.21 -0.55 8.41 8.01 2gmyA1 HIS 32 HA -0.21 0.14 0.34 -0.75 4.63 4.16 2gmyA1 HIS 32 HB2 -0.11 -0.00 0.15 -0.04 3.26 3.26 2gmyA1 HIS 32 HB3 -0.26 0.03 0.07 -0.04 3.20 3.00 2gmyA1 HIS 32 HD2 -0.05 -0.01 0.07 -0.04 6.97 6.93 2gmyA1 HIS 32 HE1 -0.05 0.20 0.09 -0.04 7.75 7.95 2gmyA1 ARG 33 H -0.17 0.10 -0.16 -0.55 8.46 7.68 2gmyA1 ARG 33 HA 0.03 0.12 0.42 -0.75 4.34 4.15 2gmyA1 ARG 33 HB2 -0.22 0.08 0.09 -0.04 1.90 1.81 2gmyA1 ARG 33 HB3 -0.46 -0.04 0.03 -0.04 1.80 1.28 2gmyA1 ARG 33 HG2 0.16 -0.02 -0.22 -0.04 1.67 1.55 2gmyA1 ARG 33 HG3 -0.31 0.03 0.03 -0.04 1.67 1.38 2gmyA1 ARG 33 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.23 2gmyA1 ARG 33 HD3 -0.19 0.06 0.00 -0.04 3.22 3.05 2gmyA1 PHE 34 H -0.21 0.21 -0.34 -0.55 8.34 7.44 2gmyA1 PHE 34 HA 0.13 0.04 0.42 -0.75 4.62 4.47 2gmyA1 PHE 34 HB2 0.01 0.14 0.04 -0.04 3.15 3.31 2gmyA1 PHE 34 HB3 0.01 0.01 -0.01 -0.04 3.06 3.03 2gmyA1 PHE 34 HD2 0.15 -0.02 -0.02 -0.04 7.28 7.35 2gmyA1 PHE 34 HE2 0.16 -0.01 -0.03 -0.04 7.38 7.46 2gmyA1 PHE 34 HZ 0.07 0.02 -0.02 -0.04 7.32 7.35 2gmyA1 ILE 35 H 0.04 0.40 -0.18 -0.55 8.25 7.96 2gmyA1 ILE 35 HA 0.03 0.03 0.45 -0.75 4.18 3.94 2gmyA1 ILE 35 HB -0.12 0.08 0.11 -0.04 1.89 1.92 2gmyA1 ILE 35 HG12 -0.00 -0.04 -0.06 -0.04 1.49 1.34 2gmyA1 ILE 35 HG13 -0.01 0.04 -0.15 -0.04 1.21 1.05 2gmyA1 ILE 35 HG23 -0.02 -0.00 -0.13 -0.04 0.93 0.74 2gmyA1 ILE 35 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72 2gmyA1 HIS 36 H -0.11 0.68 -0.09 -0.55 8.41 8.35 2gmyA1 HIS 36 HA 0.08 0.02 0.38 -0.75 4.63 4.35 2gmyA1 HIS 36 HB2 0.19 0.10 0.14 -0.04 3.26 3.64 2gmyA1 HIS 36 HB3 0.25 -0.03 -0.02 -0.04 3.20 3.36 2gmyA1 HIS 36 HD2 -0.08 -0.09 -0.16 -0.04 6.97 6.59 2gmyA1 HIS 36 HE1 0.02 -0.00 -0.10 -0.04 7.75 7.62 2gmyA1 LEU 37 H 0.42 0.49 -0.21 -0.55 8.37 8.52 2gmyA1 LEU 37 HA 0.11 0.01 0.39 -0.75 4.35 4.12 2gmyA1 LEU 37 HB2 0.56 0.05 0.12 -0.04 1.64 2.33 2gmyA1 LEU 37 HB3 0.25 0.08 0.16 -0.04 1.64 2.09 2gmyA1 LEU 37 HG -0.30 -0.02 -0.00 -0.04 1.64 1.28 2gmyA1 LEU 37 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 2gmyA1 LEU 37 HD23 -0.16 -0.01 -0.35 -0.04 0.89 0.33 2gmyA1 ILE 38 H 0.09 0.64 -0.13 -0.55 8.25 8.30 2gmyA1 ILE 38 HA -0.05 -0.02 0.43 -0.75 4.18 3.79 2gmyA1 ILE 38 HB 0.02 0.12 0.15 -0.04 1.89 2.13 2gmyA1 ILE 38 HG12 -0.03 -0.05 0.01 -0.04 1.49 1.39 2gmyA1 ILE 38 HG13 0.00 0.02 0.06 -0.04 1.21 1.25 2gmyA1 ILE 38 HG23 -0.01 -0.02 -0.27 -0.04 0.93 0.59 2gmyA1 ILE 38 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 2gmyA1 LYS 39 H -0.02 0.58 -0.19 -0.55 8.42 8.24 2gmyA1 LYS 39 HA -0.10 0.00 0.33 -0.75 4.32 3.80 2gmyA1 LYS 39 HB2 -0.32 0.10 0.13 -0.04 1.87 1.73 2gmyA1 LYS 39 HB3 -1.19 -0.06 -0.03 -0.04 1.79 0.47 2gmyA1 LYS 39 HG2 -0.14 -0.06 0.00 -0.04 1.46 1.22 2gmyA1 LYS 39 HG3 -0.09 0.09 0.03 -0.04 1.46 1.45 2gmyA1 LYS 39 HD2 -0.10 0.01 -0.12 -0.04 1.69 1.44 2gmyA1 LYS 39 HD3 -0.46 -0.04 -0.05 -0.04 1.68 1.09 2gmyA1 LYS 39 HE2 0.05 -0.03 -0.04 -0.04 2.99 2.94 2gmyA1 LYS 39 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 2gmyA1 LEU 40 H 0.02 0.66 -0.10 -0.55 8.37 8.40 2gmyA1 LEU 40 HA 0.10 -0.00 0.34 -0.75 4.35 4.03 2gmyA1 LEU 40 HB2 0.16 0.01 0.01 -0.04 1.64 1.78 2gmyA1 LEU 40 HB3 0.04 0.05 0.12 -0.04 1.64 1.80 2gmyA1 LEU 40 HG 0.00 -0.01 -0.22 -0.04 1.64 1.38 2gmyA1 LEU 40 HD13 0.08 -0.03 -0.03 -0.04 0.93 0.92 2gmyA1 LEU 40 HD23 0.10 0.03 -0.04 -0.04 0.89 0.93 2gmyA1 ARG 41 H -0.06 0.62 -0.08 -0.55 8.46 8.38 2gmyA1 ARG 41 HA -0.05 0.03 0.29 -0.75 4.34 3.86 2gmyA1 ARG 41 HB2 -0.24 -0.02 0.12 -0.04 1.90 1.72 2gmyA1 ARG 41 HB3 -0.14 0.07 0.14 -0.04 1.80 1.83 2gmyA1 ARG 41 HG2 -0.27 -0.05 -0.01 -0.04 1.67 1.30 2gmyA1 ARG 41 HG3 -0.07 -0.01 -0.25 -0.04 1.67 1.30 2gmyA1 ARG 41 HD2 0.02 -0.05 0.08 -0.04 3.22 3.22 2gmyA1 ARG 41 HD3 -0.05 0.08 0.07 -0.04 3.22 3.28 2gmyA1 ALA 42 H -0.03 0.56 -0.12 -0.55 8.40 8.26 2gmyA1 ALA 42 HA -0.01 0.03 0.36 -0.75 4.34 3.96 2gmyA1 ALA 42 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2gmyA1 SER 43 H 0.04 0.48 -0.32 -0.55 8.46 8.12 2gmyA1 SER 43 HA 0.08 -0.03 0.41 -0.75 4.49 4.20 2gmyA1 SER 43 HB2 0.12 0.15 0.07 -0.04 3.95 4.25 2gmyA1 SER 43 HB3 0.13 -0.10 -0.02 -0.04 3.93 3.90 2gmyA1 ILE 44 H 0.04 0.56 -0.17 -0.55 8.25 8.13 2gmyA1 ILE 44 HA 0.04 -0.03 0.43 -0.75 4.18 3.87 2gmyA1 ILE 44 HB 0.03 0.16 0.14 -0.04 1.89 2.19 2gmyA1 ILE 44 HG12 0.03 -0.06 -0.02 -0.04 1.49 1.41 2gmyA1 ILE 44 HG13 0.04 0.08 0.02 -0.04 1.21 1.31 2gmyA1 ILE 44 HG23 0.04 -0.02 -0.09 -0.04 0.93 0.81 2gmyA1 ILE 44 HD13 0.02 -0.03 -0.19 -0.04 0.88 0.64 2gmyA1 ILE 45 H 0.03 0.53 -0.08 -0.55 8.25 8.18 2gmyA1 ILE 45 HA 0.03 0.01 0.35 -0.75 4.18 3.81 2gmyA1 ILE 45 HB 0.01 0.10 0.16 -0.04 1.89 2.13 2gmyA1 ILE 45 HG12 0.05 -0.04 0.04 -0.04 1.49 1.49 2gmyA1 ILE 45 HG13 0.04 0.14 0.08 -0.04 1.21 1.43 2gmyA1 ILE 45 HG23 0.01 -0.02 -0.13 -0.04 0.93 0.75 2gmyA1 ILE 45 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.76 2gmyA1 ASN 46 H 0.03 0.49 -0.23 -0.55 8.53 8.27 2gmyA1 ASN 46 HA 0.01 0.10 0.48 -0.75 4.76 4.60 2gmyA1 ASN 46 HB2 0.04 0.01 0.10 -0.04 2.88 2.99 2gmyA1 ASN 46 HB3 0.03 -0.07 0.10 -0.04 2.79 2.81 2gmyA1 ASN 46 HD21 -0.00 -0.02 0.04 -0.04 7.03 7.00 2gmyA1 ASN 46 HD22 0.03 -0.08 -0.06 -0.04 7.74 7.59 2gmyA1 GLY 47 H 0.04 0.43 -0.51 -0.55 8.43 7.84 2gmyA1 GLY 47 HA2 0.04 0.03 0.28 -0.51 4.01 3.85 2gmyA1 GLY 47 HA3 0.03 0.04 0.37 -0.51 4.01 3.95 2gmyA1 CYS 48 H 0.07 0.55 -0.10 -0.55 8.50 8.47 2gmyA1 CYS 48 HA 0.10 0.16 0.59 -0.75 4.58 4.67 2gmyA1 CYS 48 HB2 0.09 0.16 0.04 -0.04 2.97 3.22 2gmyA1 CYS 48 HB3 0.12 -0.04 0.20 -0.04 2.97 3.22 2gmyA1 ALA 49 H 0.12 0.42 0.22 -0.55 8.40 8.61 2gmyA1 ALA 49 HA 0.07 0.06 0.40 -0.75 4.34 4.11 2gmyA1 ALA 49 HB3 0.19 0.05 0.09 -0.04 1.41 1.70 2gmyA1 PHE 50 H 0.30 0.19 -0.11 -0.55 8.34 8.17 2gmyA1 PHE 50 HA 0.15 0.05 0.33 -0.75 4.62 4.39 2gmyA1 PHE 50 HB2 0.11 0.26 -0.04 -0.04 3.15 3.44 2gmyA1 PHE 50 HB3 0.09 -0.07 -0.02 -0.04 3.06 3.02 2gmyA1 PHE 50 HD2 0.08 -0.01 -0.43 -0.04 7.28 6.88 2gmyA1 PHE 50 HE2 0.03 0.07 -0.14 -0.04 7.38 7.30 2gmyA1 PHE 50 HZ 0.04 -0.00 -0.06 -0.04 7.32 7.26 2gmyA1 CYS 51 H 0.21 0.12 -0.32 -0.55 8.50 7.96 2gmyA1 CYS 51 HA -0.21 0.07 0.46 -0.75 4.58 4.15 2gmyA1 CYS 51 HB2 0.18 0.09 0.06 -0.04 2.97 3.26 2gmyA1 CYS 51 HB3 0.28 0.02 -0.02 -0.04 2.97 3.21 2gmyA1 VAL 52 H 0.04 0.67 -0.07 -0.55 8.24 8.33 2gmyA1 VAL 52 HA 0.06 0.01 0.41 -0.75 4.13 3.85 2gmyA1 VAL 52 HB -0.01 0.04 0.09 -0.04 2.12 2.20 2gmyA1 VAL 52 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.78 2gmyA1 VAL 52 HG23 0.05 0.06 -0.17 -0.04 0.95 0.86 2gmyA1 ASP 53 H -0.19 0.72 -0.16 -0.55 8.40 8.22 2gmyA1 ASP 53 HA -0.22 -0.00 0.33 -0.75 4.63 3.98 2gmyA1 ASP 53 HB2 -0.82 0.05 0.11 -0.04 2.71 2.01 2gmyA1 ASP 53 HB3 -0.41 0.09 0.13 -0.04 2.70 2.47 2gmyA1 MET 54 H -0.36 0.40 -0.21 -0.55 8.47 7.74 2gmyA1 MET 54 HA -0.28 0.01 0.42 -0.75 4.52 3.92 2gmyA1 MET 54 HB2 -0.56 0.08 0.14 -0.04 2.15 1.77 2gmyA1 MET 54 HB3 -0.78 0.11 0.15 -0.04 2.03 1.47 2gmyA1 MET 54 HG2 -0.39 -0.05 -0.15 -0.04 2.63 2.00 2gmyA1 MET 54 HG3 -0.30 -0.02 0.03 -0.04 2.56 2.23 2gmyA1 MET 54 HE3 -0.39 0.00 -0.05 -0.04 2.10 1.63 2gmyA1 HIS 55 H -0.24 0.66 -0.12 -0.55 8.41 8.16 2gmyA1 HIS 55 HA -0.01 -0.01 0.42 -0.75 4.63 4.28 2gmyA1 HIS 55 HB2 0.03 0.09 -0.00 -0.04 3.26 3.33 2gmyA1 HIS 55 HB3 0.08 -0.05 0.02 -0.04 3.20 3.21 2gmyA1 HIS 55 HD2 0.02 0.02 -0.21 -0.04 6.97 6.76 2gmyA1 HIS 55 HE1 -0.07 -0.01 -0.07 -0.04 7.75 7.57 2gmyA1 VAL 56 H 0.00 0.76 -0.05 -0.55 8.24 8.40 2gmyA1 VAL 56 HA 0.08 -0.01 0.53 -0.75 4.13 3.98 2gmyA1 VAL 56 HB -0.04 0.18 0.15 -0.04 2.12 2.36 2gmyA1 VAL 56 HG13 0.01 -0.02 -0.15 -0.04 0.97 0.76 2gmyA1 VAL 56 HG23 0.03 0.01 -0.01 -0.04 0.95 0.94 2gmyA1 LYS 57 H -0.07 0.48 -0.22 -0.55 8.42 8.07 2gmyA1 LYS 57 HA -0.03 0.00 0.32 -0.75 4.32 3.86 2gmyA1 LYS 57 HB2 -0.10 0.17 0.19 -0.04 1.87 2.09 2gmyA1 LYS 57 HB3 -0.07 -0.05 0.02 -0.04 1.79 1.64 2gmyA1 LYS 57 HG2 -0.05 -0.06 0.02 -0.04 1.46 1.33 2gmyA1 LYS 57 HG3 -0.07 0.03 0.06 -0.04 1.46 1.44 2gmyA1 LYS 57 HD2 -0.13 0.07 -0.05 -0.04 1.69 1.55 2gmyA1 LYS 57 HD3 -0.08 -0.05 -0.01 -0.04 1.68 1.49 2gmyA1 LYS 57 HE2 -0.05 -0.05 -0.02 -0.04 2.99 2.84 2gmyA1 LYS 57 HE3 -0.08 0.01 -0.00 -0.04 2.99 2.88 2gmyA1 GLU 58 H -0.04 0.54 -0.04 -0.55 8.60 8.51 2gmyA1 GLU 58 HA -0.03 0.04 0.47 -0.75 4.29 4.01 2gmyA1 GLU 58 HB2 0.08 0.04 0.11 -0.04 2.09 2.28 2gmyA1 GLU 58 HB3 0.10 -0.05 -0.01 -0.04 1.99 1.99 2gmyA1 GLU 58 HG2 0.01 -0.04 0.01 -0.04 2.34 2.29 2gmyA1 GLU 58 HG3 -0.04 0.15 0.07 -0.04 2.34 2.48 2gmyA1 SER 59 H -0.11 0.61 -0.19 -0.55 8.46 8.22 2gmyA1 SER 59 HA -0.69 -0.04 0.42 -0.75 4.49 3.43 2gmyA1 SER 59 HB2 0.07 0.15 0.14 -0.04 3.95 4.27 2gmyA1 SER 59 HB3 0.02 -0.12 -0.04 -0.04 3.93 3.75 2gmyA1 ARG 60 H -0.05 0.60 -0.17 -0.55 8.46 8.29 2gmyA1 ARG 60 HA -0.05 0.11 0.34 -0.75 4.34 3.98 2gmyA1 ARG 60 HB2 0.00 0.01 0.06 -0.04 1.90 1.93 2gmyA1 ARG 60 HB3 -0.01 0.11 0.12 -0.04 1.80 1.99 2gmyA1 ARG 60 HG2 -0.01 0.01 -0.20 -0.04 1.67 1.43 2gmyA1 ARG 60 HG3 -0.01 -0.03 0.00 -0.04 1.67 1.59 2gmyA1 ARG 60 HD2 -0.00 0.02 -0.04 -0.04 3.22 3.16 2gmyA1 ARG 60 HD3 -0.00 -0.03 -0.04 -0.04 3.22 3.10 2gmyA1 HIS 61 H 0.02 0.50 -0.23 -0.55 8.41 8.16 2gmyA1 HIS 61 HA -0.06 0.01 0.40 -0.75 4.63 4.22 2gmyA1 HIS 61 HB2 -0.06 0.06 0.14 -0.04 3.26 3.36 2gmyA1 HIS 61 HB3 -0.08 0.11 0.14 -0.04 3.20 3.33 2gmyA1 HIS 61 HD2 -0.05 -0.01 -0.10 -0.04 6.97 6.77 2gmyA1 HIS 61 HE1 -0.03 -0.03 0.01 -0.04 7.75 7.66 2gmyA1 ASP 62 H -0.12 0.39 -0.30 -0.55 8.40 7.83 2gmyA1 ASP 62 HA -0.16 0.11 0.66 -0.75 4.63 4.48 2gmyA1 ASP 62 HB2 -0.10 0.09 0.12 -0.04 2.71 2.78 2gmyA1 ASP 62 HB3 -0.02 -0.12 0.15 -0.04 2.70 2.68 2gmyA1 GLY 63 H -0.15 0.46 -0.59 -0.55 8.43 7.61 2gmyA1 GLY 63 HA2 -0.12 0.06 0.25 -0.51 4.01 3.69 2gmyA1 GLY 63 HA3 -0.13 0.01 0.32 -0.51 4.01 3.70 2gmyA1 LEU 64 H -0.24 0.36 -0.17 -0.55 8.37 7.77 2gmyA1 LEU 64 HA -0.37 -0.01 0.52 -0.75 4.35 3.74 2gmyA1 LEU 64 HB2 -0.38 0.09 -0.09 -0.04 1.64 1.21 2gmyA1 LEU 64 HB3 -0.79 -0.08 -0.04 -0.04 1.64 0.68 2gmyA1 LEU 64 HG -0.48 0.07 -0.09 -0.04 1.64 1.09 2gmyA1 LEU 64 HD13 -0.78 -0.01 0.01 -0.04 0.93 0.11 2gmyA1 LEU 64 HD23 -1.38 -0.03 0.00 -0.04 0.89 -0.56 2gmyA1 SER 65 H -0.10 0.04 0.15 -0.55 8.46 8.00 2gmyA1 SER 65 HA -0.00 0.22 0.37 -0.75 4.49 4.32 2gmyA1 SER 65 HB2 0.03 -0.01 0.16 -0.04 3.95 4.09 2gmyA1 SER 65 HB3 0.00 0.15 0.15 -0.04 3.93 4.20 2gmyA1 GLU 66 H 0.04 0.21 0.16 -0.55 8.60 8.47 2gmyA1 GLU 66 HA 0.09 0.15 0.47 -0.75 4.29 4.24 2gmyA1 GLU 66 HB2 0.04 -0.01 0.09 -0.04 2.09 2.17 2gmyA1 GLU 66 HB3 0.05 0.04 0.07 -0.04 1.99 2.10 2gmyA1 GLU 66 HG2 0.02 -0.00 0.09 -0.04 2.34 2.41 2gmyA1 GLU 66 HG3 0.02 0.04 0.04 -0.04 2.34 2.40 2gmyA1 GLN 67 H 0.08 0.07 -0.19 -0.55 8.47 7.88 2gmyA1 GLN 67 HA 0.06 0.13 0.41 -0.75 4.36 4.21 2gmyA1 GLN 67 HB2 0.04 0.01 0.08 -0.04 2.15 2.23 2gmyA1 GLN 67 HB3 0.05 -0.00 -0.02 -0.04 2.02 2.01 2gmyA1 GLN 67 HG2 -0.01 -0.01 -0.09 -0.04 2.40 2.26 2gmyA1 GLN 67 HG3 0.02 0.03 0.00 -0.04 2.39 2.41 2gmyA1 GLN 67 HE21 0.00 0.04 -0.02 -0.04 6.97 6.94 2gmyA1 GLN 67 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 2gmyA1 TRP 68 H 0.26 0.03 -0.24 -0.55 7.97 7.47 2gmyA1 TRP 68 HA -0.06 0.03 0.28 -0.75 4.62 4.12 2gmyA1 TRP 68 HB2 -0.01 -0.07 0.08 -0.04 3.23 3.18 2gmyA1 TRP 68 HB3 0.04 0.18 -0.01 -0.04 3.23 3.40 2gmyA1 TRP 68 HD1 0.03 0.04 -0.05 -0.04 7.22 7.20 2gmyA1 TRP 68 HE1 0.22 -0.06 -0.03 -0.04 10.20 10.29 2gmyA1 TRP 68 HE3 0.08 0.08 -0.45 -0.04 7.59 7.27 2gmyA1 TRP 68 HZ2 0.14 -0.01 -0.02 -0.04 7.44 7.50 2gmyA1 TRP 68 HZ3 0.06 0.04 -0.15 -0.04 7.13 7.04 2gmyA1 TRP 68 HH2 0.13 -0.03 -0.16 -0.04 7.19 7.09 2gmyA1 ILE 69 H 0.36 0.40 -0.41 -0.55 8.25 8.05 2gmyA1 ILE 69 HA 0.30 0.04 0.42 -0.75 4.18 4.18 2gmyA1 ILE 69 HB 0.17 0.04 0.12 -0.04 1.89 2.18 2gmyA1 ILE 69 HG12 0.37 -0.04 -0.07 -0.04 1.49 1.71 2gmyA1 ILE 69 HG13 0.41 0.03 -0.17 -0.04 1.21 1.44 2gmyA1 ILE 69 HG23 0.11 -0.00 -0.13 -0.04 0.93 0.87 2gmyA1 ILE 69 HD13 0.08 -0.01 -0.18 -0.04 0.88 0.73 2gmyA1 ASN 70 H 0.12 0.70 0.01 -0.55 8.53 8.81 2gmyA1 ASN 70 HA 0.06 0.07 0.36 -0.75 4.76 4.50 2gmyA1 ASN 70 HB2 0.06 0.06 0.13 -0.04 2.88 3.10 2gmyA1 ASN 70 HB3 0.05 -0.03 0.01 -0.04 2.79 2.77 2gmyA1 ASN 70 HD21 0.03 -0.00 -0.01 -0.04 7.03 7.01 2gmyA1 ASN 70 HD22 0.04 -0.00 0.04 -0.04 7.74 7.77 2gmyA1 LEU 71 H 0.10 0.54 -0.29 -0.55 8.37 8.18 2gmyA1 LEU 71 HA 0.08 0.14 0.58 -0.75 4.35 4.40 2gmyA1 LEU 71 HB2 0.07 0.15 0.00 -0.04 1.64 1.83 2gmyA1 LEU 71 HB3 0.17 -0.06 0.01 -0.04 1.64 1.71 2gmyA1 LEU 71 HG 0.05 -0.02 -0.10 -0.04 1.64 1.52 2gmyA1 LEU 71 HD13 -0.01 -0.03 -0.06 -0.04 0.93 0.79 2gmyA1 LEU 71 HD23 0.04 0.01 -0.06 -0.04 0.89 0.85 2gmyA1 MET 72 H 0.07 0.41 -0.52 -0.55 8.47 7.88 2gmyA1 MET 72 HA -0.03 0.01 0.23 -0.75 4.52 3.97 2gmyA1 MET 72 HB2 -0.20 0.15 0.09 -0.04 2.15 2.15 2gmyA1 MET 72 HB3 -0.04 0.07 -0.03 -0.04 2.03 1.98 2gmyA1 MET 72 HG2 -0.16 -0.03 -0.12 -0.04 2.63 2.27 2gmyA1 MET 72 HG3 -0.13 -0.04 0.09 -0.04 2.56 2.45 2gmyA1 MET 72 HE3 -0.48 0.03 0.03 -0.04 2.10 1.64 2gmyA1 SER 73 H 0.06 0.23 -0.39 -0.55 8.46 7.82 2gmyA1 SER 73 HA 0.07 0.09 0.46 -0.75 4.49 4.36 2gmyA1 SER 73 HB2 0.03 0.01 0.07 -0.04 3.95 4.02 2gmyA1 SER 73 HB3 0.04 0.00 0.05 -0.04 3.93 3.98 2gmyA1 VAL 74 H 0.10 0.44 -0.58 -0.55 8.24 7.66 2gmyA1 VAL 74 HA -0.06 0.14 0.72 -0.75 4.13 4.17 2gmyA1 VAL 74 HB -0.03 -0.06 0.12 -0.04 2.12 2.11 2gmyA1 VAL 74 HG13 -0.00 -0.00 -0.23 -0.04 0.97 0.69 2gmyA1 VAL 74 HG23 0.04 -0.01 -0.04 -0.04 0.95 0.90 2gmyA1 TRP 75 H 0.20 0.30 -0.14 -0.55 7.97 7.79 2gmyA1 TRP 75 HA 0.15 0.07 0.12 -0.75 4.62 4.21 2gmyA1 TRP 75 HB2 -0.49 -0.05 0.01 -0.04 3.23 2.66 2gmyA1 TRP 75 HB3 -0.35 0.08 0.10 -0.04 3.23 3.02 2gmyA1 TRP 75 HD1 -0.13 0.23 0.01 -0.04 7.22 7.30 2gmyA1 TRP 75 HE1 -0.07 0.04 -0.06 -0.04 10.20 10.06 2gmyA1 TRP 75 HE3 -0.06 0.00 -0.29 -0.04 7.59 7.20 2gmyA1 TRP 75 HZ2 -0.02 0.02 -0.19 -0.04 7.44 7.21 2gmyA1 TRP 75 HZ3 -0.01 -0.00 -0.04 -0.04 7.13 7.04 2gmyA1 TRP 75 HH2 0.00 0.00 -0.04 -0.04 7.19 7.11 2gmyA1 ARG 76 H -1.02 0.10 -0.31 -0.55 8.46 6.67 2gmyA1 ARG 76 HA -1.05 0.05 0.26 -0.75 4.34 2.85 2gmyA1 ARG 76 HB2 -0.58 0.00 0.01 -0.04 1.90 1.29 2gmyA1 ARG 76 HB3 -0.52 0.02 -0.01 -0.04 1.80 1.26 2gmyA1 ARG 76 HG2 -2.43 -0.01 -0.02 -0.04 1.67 -0.83 2gmyA1 ARG 76 HG3 -1.49 -0.01 -0.01 -0.04 1.67 0.12 2gmyA1 ARG 76 HD2 -0.37 0.02 -0.02 -0.04 3.22 2.81 2gmyA1 ARG 76 HD3 -0.38 -0.00 -0.02 -0.04 3.22 2.78 2gmyA1 GLU 77 H -0.18 0.30 -0.26 -0.55 8.60 7.92 2gmyA1 GLU 77 HA -0.06 0.18 0.74 -0.75 4.29 4.39 2gmyA1 GLU 77 HB2 -0.07 0.05 0.06 -0.04 2.09 2.09 2gmyA1 GLU 77 HB3 -0.04 -0.02 0.14 -0.04 1.99 2.03 2gmyA1 GLU 77 HG2 -0.13 -0.06 -0.12 -0.04 2.34 2.00 2gmyA1 GLU 77 HG3 -0.07 -0.01 -0.01 -0.04 2.34 2.21 2gmyA1 SER 78 H 0.10 0.50 -0.33 -0.55 8.46 8.17 2gmyA1 SER 78 HA 0.04 0.21 0.82 -0.75 4.49 4.81 2gmyA1 SER 78 HB2 0.12 0.07 -0.05 -0.04 3.95 4.04 2gmyA1 SER 78 HB3 0.32 0.07 0.10 -0.04 3.93 4.37 2gmyA1 PRO 79 HA 0.06 0.20 0.61 -0.51 4.44 4.80 2gmyA1 PRO 79 HB2 0.02 0.00 0.05 -0.04 2.28 2.31 2gmyA1 PRO 79 HB3 0.03 0.04 0.08 -0.04 2.02 2.13 2gmyA1 PRO 79 HG2 0.00 -0.02 -0.00 -0.04 2.03 1.97 2gmyA1 PRO 79 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 2gmyA1 PRO 79 HD2 0.01 0.05 0.24 -0.04 3.68 3.94 2gmyA1 PRO 79 HD3 0.02 0.27 0.16 -0.04 3.65 4.06 2gmyA1 VAL 80 H -0.11 0.05 -0.46 -0.55 8.24 7.17 2gmyA1 VAL 80 HA -0.08 0.09 0.32 -0.75 4.13 3.70 2gmyA1 VAL 80 HB -0.16 -0.01 -0.04 -0.04 2.12 1.88 2gmyA1 VAL 80 HG13 -0.97 0.02 -0.19 -0.04 0.97 -0.22 2gmyA1 VAL 80 HG23 -0.06 -0.04 -0.09 -0.04 0.95 0.72 2gmyA1 TYR 81 H -0.10 0.23 -0.29 -0.55 8.29 7.58 2gmyA1 TYR 81 HA 0.14 -0.02 0.43 -0.75 4.56 4.36 2gmyA1 TYR 81 HB2 0.12 0.13 -0.02 -0.04 3.06 3.26 2gmyA1 TYR 81 HB3 0.03 -0.11 -0.07 -0.04 2.98 2.79 2gmyA1 TYR 81 HD2 0.00 0.11 -0.02 -0.04 7.15 7.20 2gmyA1 TYR 81 HE2 -0.73 0.05 -0.09 -0.04 6.85 6.04 2gmyA1 THR 82 H 0.25 0.03 0.17 -0.55 8.28 8.18 2gmyA1 THR 82 HA 0.10 0.23 0.53 -0.75 4.39 4.50 2gmyA1 THR 82 HB 0.08 0.00 0.18 -0.04 4.32 4.54 2gmyA1 THR 82 HG23 0.14 0.05 0.10 -0.04 1.22 1.47 2gmyA1 GLU 83 H 0.05 0.20 0.17 -0.55 8.60 8.47 2gmyA1 GLU 83 HA 0.04 0.16 0.38 -0.75 4.29 4.11 2gmyA1 GLU 83 HB2 0.07 -0.03 0.14 -0.04 2.09 2.22 2gmyA1 GLU 83 HB3 0.07 0.06 0.03 -0.04 1.99 2.11 2gmyA1 GLU 83 HG2 0.07 -0.01 0.09 -0.04 2.34 2.45 2gmyA1 GLU 83 HG3 0.08 0.04 0.04 -0.04 2.34 2.46 2gmyA1 GLN 84 H -0.13 0.07 -0.13 -0.55 8.47 7.74 2gmyA1 GLN 84 HA -1.04 0.16 0.42 -0.75 4.36 3.15 2gmyA1 GLN 84 HB2 -0.16 0.07 0.10 -0.04 2.15 2.11 2gmyA1 GLN 84 HB3 -0.00 -0.09 0.06 -0.04 2.02 1.95 2gmyA1 GLN 84 HG2 -0.21 -0.05 -0.23 -0.04 2.40 1.87 2gmyA1 GLN 84 HG3 -0.61 0.07 0.03 -0.04 2.39 1.84 2gmyA1 GLN 84 HE21 -0.16 -0.02 0.05 -0.04 6.97 6.80 2gmyA1 GLN 84 HE22 -1.25 0.15 0.04 -0.04 7.69 6.59 2gmyA1 GLU 85 H 0.06 0.02 -0.25 -0.55 8.60 7.90 2gmyA1 GLU 85 HA 0.07 0.04 0.43 -0.75 4.29 4.07 2gmyA1 GLU 85 HB2 0.21 0.05 0.08 -0.04 2.09 2.40 2gmyA1 GLU 85 HB3 0.09 0.05 -0.03 -0.04 1.99 2.07 2gmyA1 GLU 85 HG2 0.47 0.03 0.00 -0.04 2.34 2.80 2gmyA1 GLU 85 HG3 0.35 -0.07 0.04 -0.04 2.34 2.62 2gmyA1 ARG 86 H 0.01 0.66 -0.26 -0.55 8.46 8.31 2gmyA1 ARG 86 HA -0.28 0.01 0.40 -0.75 4.34 3.72 2gmyA1 ARG 86 HB2 0.08 0.09 0.07 -0.04 1.90 2.10 2gmyA1 ARG 86 HB3 0.27 -0.03 -0.04 -0.04 1.80 1.96 2gmyA1 ARG 86 HG2 0.39 -0.02 -0.06 -0.04 1.67 1.94 2gmyA1 ARG 86 HG3 0.20 0.14 -0.19 -0.04 1.67 1.78 2gmyA1 ARG 86 HD2 0.21 0.12 -0.10 -0.04 3.22 3.41 2gmyA1 ARG 86 HD3 0.16 -0.08 -0.10 -0.04 3.22 3.16 2gmyA1 ALA 87 H -0.13 0.48 -0.25 -0.55 8.40 7.95 2gmyA1 ALA 87 HA 0.04 0.00 0.35 -0.75 4.34 3.97 2gmyA1 ALA 87 HB3 -0.03 0.05 -0.01 -0.04 1.41 1.38 2gmyA1 LEU 88 H -0.07 0.48 -0.15 -0.55 8.37 8.08 2gmyA1 LEU 88 HA -0.08 0.02 0.41 -0.75 4.35 3.95 2gmyA1 LEU 88 HB2 -0.12 0.02 0.09 -0.04 1.64 1.58 2gmyA1 LEU 88 HB3 -0.13 0.10 0.17 -0.04 1.64 1.74 2gmyA1 LEU 88 HG -0.13 0.00 -0.19 -0.04 1.64 1.28 2gmyA1 LEU 88 HD13 -0.26 -0.01 0.00 -0.04 0.93 0.62 2gmyA1 LEU 88 HD23 -0.15 0.00 -0.00 -0.04 0.89 0.70 2gmyA1 LEU 89 H -0.42 0.75 -0.07 -0.55 8.37 8.08 2gmyA1 LEU 89 HA -0.53 -0.02 0.35 -0.75 4.35 3.39 2gmyA1 LEU 89 HB2 -1.66 0.10 0.13 -0.04 1.64 0.17 2gmyA1 LEU 89 HB3 -2.79 -0.03 -0.03 -0.04 1.64 -1.26 2gmyA1 LEU 89 HG -0.67 0.01 0.02 -0.04 1.64 0.96 2gmyA1 LEU 89 HD13 -1.08 -0.02 -0.16 -0.04 0.93 -0.37 2gmyA1 LEU 89 HD23 -0.86 -0.01 0.01 -0.04 0.89 -0.01 2gmyA1 GLY 90 H -0.27 0.62 -0.24 -0.55 8.43 8.00 2gmyA1 GLY 90 HA2 0.33 -0.01 0.39 -0.51 4.01 4.21 2gmyA1 GLY 90 HA3 0.20 0.08 0.30 -0.51 4.01 4.08 2gmyA1 TRP 91 H 0.18 0.43 -0.31 -0.55 7.97 7.73 2gmyA1 TRP 91 HA 0.01 -0.01 0.44 -0.75 4.62 4.31 2gmyA1 TRP 91 HB2 -0.03 0.09 0.08 -0.04 3.23 3.33 2gmyA1 TRP 91 HB3 -0.10 0.11 0.12 -0.04 3.23 3.32 2gmyA1 TRP 91 HD1 -0.09 -0.00 -0.15 -0.04 7.22 6.93 2gmyA1 TRP 91 HE1 0.01 -0.00 -0.07 -0.04 10.20 10.10 2gmyA1 TRP 91 HE3 0.10 -0.02 -0.26 -0.04 7.59 7.36 2gmyA1 TRP 91 HZ2 0.06 0.01 -0.05 -0.04 7.44 7.41 2gmyA1 TRP 91 HZ3 0.16 0.06 -0.21 -0.04 7.13 7.10 2gmyA1 TRP 91 HH2 -0.02 0.07 -0.06 -0.04 7.19 7.13 2gmyA1 VAL 92 H 0.00 0.67 0.05 -0.55 8.24 8.42 2gmyA1 VAL 92 HA -0.14 -0.00 0.48 -0.75 4.13 3.71 2gmyA1 VAL 92 HB -0.17 0.08 0.13 -0.04 2.12 2.12 2gmyA1 VAL 92 HG13 -0.09 -0.00 -0.09 -0.04 0.97 0.75 2gmyA1 VAL 92 HG23 -0.08 0.03 -0.01 -0.04 0.95 0.86 2gmyA1 ASP 93 H -0.03 0.68 -0.19 -0.55 8.40 8.31 2gmyA1 ASP 93 HA 0.01 0.03 0.39 -0.75 4.63 4.30 2gmyA1 ASP 93 HB2 0.18 0.11 0.15 -0.04 2.71 3.11 2gmyA1 ASP 93 HB3 0.13 -0.04 -0.02 -0.04 2.70 2.73 2gmyA1 ALA 94 H -0.03 0.54 -0.10 -0.55 8.40 8.26 2gmyA1 ALA 94 HA -0.06 0.01 0.26 -0.75 4.34 3.80 2gmyA1 ALA 94 HB3 -0.07 -0.02 0.10 -0.04 1.41 1.38 2gmyA1 VAL 95 H -0.42 0.63 -0.22 -0.55 8.24 7.68 2gmyA1 VAL 95 HA -0.39 0.00 0.39 -0.75 4.13 3.39 2gmyA1 VAL 95 HB -0.55 0.11 0.08 -0.04 2.12 1.72 2gmyA1 VAL 95 HG13 -0.28 -0.02 -0.08 -0.04 0.97 0.55 2gmyA1 VAL 95 HG23 -1.58 -0.01 -0.02 -0.04 0.95 -0.71 2gmyA1 THR 96 H -0.18 0.64 -0.06 -0.55 8.28 8.13 2gmyA1 THR 96 HA -0.09 0.01 0.54 -0.75 4.39 4.10 2gmyA1 THR 96 HB -0.06 0.09 0.17 -0.04 4.32 4.48 2gmyA1 THR 96 HG23 -0.03 -0.02 -0.01 -0.04 1.22 1.12 2gmyA1 LYS 97 H -0.09 0.49 -0.38 -0.55 8.42 7.89 2gmyA1 LYS 97 HA -0.05 0.15 0.80 -0.75 4.32 4.46 2gmyA1 LYS 97 HB2 -0.03 0.11 0.14 -0.04 1.87 2.04 2gmyA1 LYS 97 HB3 -0.03 -0.14 0.20 -0.04 1.79 1.78 2gmyA1 LYS 97 HG2 -0.02 0.03 -0.05 -0.04 1.46 1.38 2gmyA1 LYS 97 HG3 -0.02 0.03 -0.08 -0.04 1.46 1.35 2gmyA1 LYS 97 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.61 2gmyA1 LYS 97 HD3 0.00 0.02 -0.00 -0.04 1.68 1.66 2gmyA1 LYS 97 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2gmyA1 LYS 97 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 2gmyA1 ILE 98 H -0.09 0.44 -0.50 -0.55 8.25 7.55 2gmyA1 ILE 98 HA -0.11 0.06 0.31 -0.75 4.18 3.69 2gmyA1 ILE 98 HB -0.13 0.31 0.18 -0.04 1.89 2.20 2gmyA1 ILE 98 HG12 -0.09 0.00 -0.03 -0.04 1.49 1.34 2gmyA1 ILE 98 HG13 -0.08 -0.06 -0.04 -0.04 1.21 0.99 2gmyA1 ILE 98 HG23 -0.07 0.00 -0.02 -0.04 0.93 0.80 2gmyA1 ILE 98 HD13 -0.17 -0.01 -0.06 -0.04 0.88 0.60 2gmyA1 ALA 99 H -0.05 0.14 -0.23 -0.55 8.40 7.72 2gmyA1 ALA 99 HA -0.04 0.07 0.30 -0.75 4.34 3.92 2gmyA1 ALA 99 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 2gmyA1 GLU 100 H -0.03 0.21 -0.22 -0.55 8.60 8.02 2gmyA1 GLU 100 HA -0.02 0.11 0.66 -0.75 4.29 4.28 2gmyA1 GLU 100 HB2 -0.02 0.12 0.14 -0.04 2.09 2.28 2gmyA1 GLU 100 HB3 -0.01 -0.03 -0.00 -0.04 1.99 1.91 2gmyA1 GLU 100 HG2 -0.01 0.00 0.01 -0.04 2.34 2.29 2gmyA1 GLU 100 HG3 -0.02 -0.07 -0.01 -0.04 2.34 2.20 2gmyA1 THR 101 H -0.04 0.44 0.06 -0.55 8.28 8.19 2gmyA1 THR 101 HA -0.01 0.16 0.62 -0.75 4.39 4.41 2gmyA1 THR 101 HB -0.00 -0.09 0.08 -0.04 4.32 4.27 2gmyA1 THR 101 HG23 -0.02 0.04 0.01 -0.04 1.22 1.21 2gmyA1 GLY 102 H -0.04 0.56 0.03 -0.55 8.43 8.43 2gmyA1 GLY 102 HA2 -0.04 0.08 0.30 -0.51 4.01 3.84 2gmyA1 GLY 102 HA3 -0.01 0.03 0.41 -0.51 4.01 3.92 2gmyA1 ALA 103 H -0.07 0.06 -0.36 -0.55 8.40 7.49 2gmyA1 ALA 103 HA -0.08 -0.03 0.19 -0.75 4.34 3.67 2gmyA1 ALA 103 HB3 -0.13 0.02 -0.05 -0.04 1.41 1.21 2gmyA1 PRO 104 HA 0.09 0.15 0.24 -0.51 4.44 4.41 2gmyA1 PRO 104 HB2 0.12 -0.24 0.01 -0.04 2.28 2.13 2gmyA1 PRO 104 HB3 0.07 0.05 0.11 -0.04 2.02 2.21 2gmyA1 PRO 104 HG2 0.06 0.01 0.07 -0.04 2.03 2.13 2gmyA1 PRO 104 HG3 0.04 0.37 0.07 -0.04 2.03 2.47 2gmyA1 PRO 104 HD2 0.11 0.01 0.09 -0.04 3.68 3.85 2gmyA1 PRO 104 HD3 0.02 0.05 0.00 -0.04 3.65 3.69 2gmyA1 ASP 105 H 0.10 0.20 0.16 -0.55 8.40 8.32 2gmyA1 ASP 105 HA 0.18 0.12 0.44 -0.75 4.63 4.62 2gmyA1 ASP 105 HB2 0.08 -0.03 0.14 -0.04 2.71 2.86 2gmyA1 ASP 105 HB3 0.09 0.02 0.00 -0.04 2.70 2.77 2gmyA1 ASP 106 H 0.11 0.12 -0.16 -0.55 8.40 7.92 2gmyA1 ASP 106 HA 0.08 0.08 0.36 -0.75 4.63 4.40 2gmyA1 ASP 106 HB2 0.09 -0.01 0.07 -0.04 2.71 2.82 2gmyA1 ASP 106 HB3 0.08 0.05 -0.03 -0.04 2.70 2.77 2gmyA1 ALA 107 H 0.19 0.12 -0.22 -0.55 8.40 7.95 2gmyA1 ALA 107 HA 0.19 0.04 0.39 -0.75 4.34 4.21 2gmyA1 ALA 107 HB3 0.35 0.05 -0.05 -0.04 1.41 1.72 2gmyA1 PHE 108 H 0.36 0.47 -0.26 -0.55 8.34 8.36 2gmyA1 PHE 108 HA -0.54 0.03 0.43 -0.75 4.62 3.78 2gmyA1 PHE 108 HB2 0.13 0.09 -0.01 -0.04 3.15 3.32 2gmyA1 PHE 108 HB3 0.01 0.06 0.09 -0.04 3.06 3.18 2gmyA1 PHE 108 HD2 -0.72 0.01 -0.06 -0.04 7.28 6.47 2gmyA1 PHE 108 HE2 -0.21 -0.01 -0.05 -0.04 7.38 7.07 2gmyA1 PHE 108 HZ -0.11 -0.03 -0.04 -0.04 7.32 7.11 2gmyA1 GLU 109 H 0.08 0.67 -0.05 -0.55 8.60 8.75 2gmyA1 GLU 109 HA -0.19 0.01 0.39 -0.75 4.29 3.74 2gmyA1 GLU 109 HB2 0.04 0.03 0.10 -0.04 2.09 2.22 2gmyA1 GLU 109 HB3 0.02 0.08 0.15 -0.04 1.99 2.20 2gmyA1 GLU 109 HG2 -0.04 -0.01 -0.21 -0.04 2.34 2.05 2gmyA1 GLU 109 HG3 -0.03 -0.02 0.01 -0.04 2.34 2.26 2gmyA1 THR 110 H -0.00 0.55 -0.14 -0.55 8.28 8.13 2gmyA1 THR 110 HA 0.01 0.02 0.45 -0.75 4.39 4.11 2gmyA1 THR 110 HB 0.07 0.10 0.12 -0.04 4.32 4.58 2gmyA1 THR 110 HG23 0.10 -0.03 -0.06 -0.04 1.22 1.20 2gmyA1 LEU 111 H -0.14 0.46 -0.23 -0.55 8.37 7.91 2gmyA1 LEU 111 HA 0.02 -0.04 0.39 -0.75 4.35 3.96 2gmyA1 LEU 111 HB2 -0.29 0.10 0.11 -0.04 1.64 1.51 2gmyA1 LEU 111 HB3 -0.69 0.14 0.16 -0.04 1.64 1.22 2gmyA1 LEU 111 HG -0.31 -0.05 -0.20 -0.04 1.64 1.04 2gmyA1 LEU 111 HD13 -0.26 -0.02 -0.09 -0.04 0.93 0.53 2gmyA1 LEU 111 HD23 -1.38 -0.01 -0.05 -0.04 0.89 -0.59 2gmyA1 ARG 112 H -0.48 0.60 -0.15 -0.55 8.46 7.89 2gmyA1 ARG 112 HA -0.29 0.06 0.34 -0.75 4.34 3.69 2gmyA1 ARG 112 HB2 -0.44 0.12 0.17 -0.04 1.90 1.70 2gmyA1 ARG 112 HB3 -0.26 -0.04 -0.06 -0.04 1.80 1.40 2gmyA1 ARG 112 HG2 -0.39 -0.06 0.02 -0.04 1.67 1.21 2gmyA1 ARG 112 HG3 -1.32 0.03 0.01 -0.04 1.67 0.35 2gmyA1 ARG 112 HD2 -0.22 -0.04 -0.05 -0.04 3.22 2.87 2gmyA1 ARG 112 HD3 -0.34 0.01 -0.05 -0.04 3.22 2.79 2gmyA1 ALA 113 H -0.15 0.37 -0.42 -0.55 8.40 7.66 2gmyA1 ALA 113 HA -0.20 -0.01 0.44 -0.75 4.34 3.82 2gmyA1 ALA 113 HB3 -0.22 0.04 0.12 -0.04 1.41 1.30 2gmyA1 HIS 114 H -0.07 0.48 -0.36 -0.55 8.41 7.91 2gmyA1 HIS 114 HA -0.27 0.14 0.62 -0.75 4.63 4.36 2gmyA1 HIS 114 HB2 -0.34 0.13 0.06 -0.04 3.26 3.07 2gmyA1 HIS 114 HB3 -0.73 -0.13 0.08 -0.04 3.20 2.38 2gmyA1 HIS 114 HD2 -0.07 0.36 0.03 -0.04 6.97 7.24 2gmyA1 HIS 114 HE1 -0.05 -0.06 -0.10 -0.04 7.75 7.50 2gmyA1 PHE 115 H -0.05 0.39 0.01 -0.55 8.34 8.14 2gmyA1 PHE 115 HA -0.07 0.07 0.92 -0.75 4.62 4.78 2gmyA1 PHE 115 HB2 -0.19 0.09 -0.06 -0.04 3.15 2.95 2gmyA1 PHE 115 HB3 -0.12 -0.10 -0.06 -0.04 3.06 2.74 2gmyA1 PHE 115 HD2 -0.15 0.06 -0.02 -0.04 7.28 7.13 2gmyA1 PHE 115 HE2 -0.46 -0.03 -0.03 -0.04 7.38 6.82 2gmyA1 PHE 115 HZ -1.07 -0.07 -0.08 -0.04 7.32 6.07 2gmyA1 SER 116 H 0.08 0.07 0.14 -0.55 8.46 8.20 2gmyA1 SER 116 HA -0.01 0.24 0.62 -0.75 4.49 4.59 2gmyA1 SER 116 HB2 0.01 -0.00 0.18 -0.04 3.95 4.10 2gmyA1 SER 116 HB3 0.02 0.13 0.15 -0.04 3.93 4.19 2gmyA1 ASP 117 H 0.00 0.21 0.17 -0.55 8.40 8.23 2gmyA1 ASP 117 HA 0.01 0.15 0.41 -0.75 4.63 4.44 2gmyA1 ASP 117 HB2 0.02 -0.03 0.15 -0.04 2.71 2.81 2gmyA1 ASP 117 HB3 0.03 0.04 -0.01 -0.04 2.70 2.72 2gmyA1 GLU 118 H 0.02 0.09 -0.12 -0.55 8.60 8.04 2gmyA1 GLU 118 HA 0.04 0.12 0.41 -0.75 4.29 4.10 2gmyA1 GLU 118 HB2 0.03 0.04 0.09 -0.04 2.09 2.21 2gmyA1 GLU 118 HB3 0.03 -0.05 0.07 -0.04 1.99 2.01 2gmyA1 GLU 118 HG2 0.05 0.00 -0.19 -0.04 2.34 2.16 2gmyA1 GLU 118 HG3 0.04 0.03 0.03 -0.04 2.34 2.40 2gmyA1 GLU 119 H 0.04 0.03 -0.25 -0.55 8.60 7.88 2gmyA1 GLU 119 HA 0.03 0.06 0.37 -0.75 4.29 4.00 2gmyA1 GLU 119 HB2 0.13 0.06 0.11 -0.04 2.09 2.35 2gmyA1 GLU 119 HB3 0.11 0.03 -0.00 -0.04 1.99 2.08 2gmyA1 GLU 119 HG2 0.12 0.04 0.03 -0.04 2.34 2.49 2gmyA1 GLU 119 HG3 0.08 -0.05 0.05 -0.04 2.34 2.37 2gmyA1 ILE 120 H -0.01 0.57 -0.28 -0.55 8.25 7.97 2gmyA1 ILE 120 HA -0.18 -0.00 0.35 -0.75 4.18 3.60 2gmyA1 ILE 120 HB -0.02 0.07 0.09 -0.04 1.89 1.99 2gmyA1 ILE 120 HG12 -0.31 -0.05 -0.12 -0.04 1.49 0.98 2gmyA1 ILE 120 HG13 -0.07 0.08 -0.18 -0.04 1.21 1.00 2gmyA1 ILE 120 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.70 2gmyA1 ILE 120 HD13 -0.30 -0.00 -0.20 -0.04 0.88 0.34 2gmyA1 VAL 121 H 0.03 0.52 -0.17 -0.55 8.24 8.07 2gmyA1 VAL 121 HA 0.08 0.02 0.48 -0.75 4.13 3.95 2gmyA1 VAL 121 HB 0.05 0.11 0.16 -0.04 2.12 2.40 2gmyA1 VAL 121 HG13 0.04 -0.01 -0.06 -0.04 0.97 0.90 2gmyA1 VAL 121 HG23 0.05 0.06 0.04 -0.04 0.95 1.06 2gmyA1 LYS 122 H 0.05 0.50 -0.09 -0.55 8.42 8.33 2gmyA1 LYS 122 HA 0.16 0.02 0.42 -0.75 4.32 4.17 2gmyA1 LYS 122 HB2 0.02 0.07 0.15 -0.04 1.87 2.08 2gmyA1 LYS 122 HB3 0.03 -0.05 0.01 -0.04 1.79 1.74 2gmyA1 LYS 122 HG2 0.18 0.00 0.03 -0.04 1.46 1.63 2gmyA1 LYS 122 HG3 0.09 0.16 0.06 -0.04 1.46 1.73 2gmyA1 LYS 122 HD2 0.04 -0.11 -0.11 -0.04 1.69 1.47 2gmyA1 LYS 122 HD3 0.01 -0.07 -0.13 -0.04 1.68 1.45 2gmyA1 LYS 122 HE2 0.10 0.07 0.05 -0.04 2.99 3.17 2gmyA1 LYS 122 HE3 0.07 -0.10 -0.06 -0.04 2.99 2.86 2gmyA1 ILE 123 H -0.03 0.72 -0.09 -0.55 8.25 8.30 2gmyA1 ILE 123 HA -0.02 -0.03 0.40 -0.75 4.18 3.78 2gmyA1 ILE 123 HB -0.10 0.14 0.16 -0.04 1.89 2.05 2gmyA1 ILE 123 HG12 -0.31 -0.07 -0.02 -0.04 1.49 1.05 2gmyA1 ILE 123 HG13 -0.22 0.02 0.02 -0.04 1.21 0.99 2gmyA1 ILE 123 HG23 0.03 -0.02 -0.17 -0.04 0.93 0.74 2gmyA1 ILE 123 HD13 -1.02 -0.02 -0.17 -0.04 0.88 -0.38 2gmyA1 THR 124 H 0.11 0.61 -0.18 -0.55 8.28 8.27 2gmyA1 THR 124 HA 0.15 0.00 0.36 -0.75 4.39 4.14 2gmyA1 THR 124 HB 0.16 0.06 0.13 -0.04 4.32 4.63 2gmyA1 THR 124 HG23 0.13 -0.02 -0.03 -0.04 1.22 1.27 2gmyA1 VAL 125 H 0.09 0.66 -0.04 -0.55 8.24 8.39 2gmyA1 VAL 125 HA 0.04 0.02 0.56 -0.75 4.13 3.99 2gmyA1 VAL 125 HB 0.15 0.12 0.15 -0.04 2.12 2.50 2gmyA1 VAL 125 HG13 0.11 -0.02 -0.08 -0.04 0.97 0.94 2gmyA1 VAL 125 HG23 0.04 0.03 0.04 -0.04 0.95 1.01 2gmyA1 ALA 126 H 0.08 0.59 -0.19 -0.55 8.40 8.33 2gmyA1 ALA 126 HA 0.08 -0.03 0.44 -0.75 4.34 4.08 2gmyA1 ALA 126 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 2gmyA1 ILE 127 H 0.03 0.57 -0.12 -0.55 8.25 8.18 2gmyA1 ILE 127 HA -0.01 -0.01 0.40 -0.75 4.18 3.81 2gmyA1 ILE 127 HB -0.03 0.13 0.14 -0.04 1.89 2.09 2gmyA1 ILE 127 HG12 -0.05 -0.06 0.04 -0.04 1.49 1.38 2gmyA1 ILE 127 HG13 0.01 0.14 0.05 -0.04 1.21 1.37 2gmyA1 ILE 127 HG23 -0.12 -0.01 -0.11 -0.04 0.93 0.65 2gmyA1 ILE 127 HD13 -0.03 -0.02 -0.16 -0.04 0.88 0.63 2gmyA1 GLY 128 H 0.01 0.54 -0.17 -0.55 8.43 8.25 2gmyA1 GLY 128 HA2 -0.03 0.02 0.43 -0.51 4.01 3.91 2gmyA1 GLY 128 HA3 -0.02 0.05 0.32 -0.51 4.01 3.86 2gmyA1 ALA 129 H 0.03 0.67 -0.11 -0.55 8.40 8.45 2gmyA1 ALA 129 HA -0.06 -0.01 0.38 -0.75 4.34 3.90 2gmyA1 ALA 129 HB3 0.11 0.02 0.08 -0.04 1.41 1.57 2gmyA1 ILE 130 H 0.09 0.62 -0.07 -0.55 8.25 8.34 2gmyA1 ILE 130 HA 0.37 -0.04 0.42 -0.75 4.18 4.18 2gmyA1 ILE 130 HB 0.09 -0.02 0.07 -0.04 1.89 1.99 2gmyA1 ILE 130 HG12 0.03 0.12 0.10 -0.04 1.49 1.69 2gmyA1 ILE 130 HG13 0.12 -0.03 -0.11 -0.04 1.21 1.15 2gmyA1 ILE 130 HG23 0.03 0.09 0.02 -0.04 0.93 1.03 2gmyA1 ILE 130 HD13 0.26 -0.04 0.05 -0.04 0.88 1.11 2gmyA1 ASN 131 H 0.03 0.54 -0.26 -0.55 8.53 8.29 2gmyA1 ASN 131 HA 0.03 -0.01 0.41 -0.75 4.76 4.43 2gmyA1 ASN 131 HB2 -0.03 0.17 0.22 -0.04 2.88 3.21 2gmyA1 ASN 131 HB3 -0.03 -0.05 0.06 -0.04 2.79 2.72 2gmyA1 ASN 131 HD21 -0.05 -0.09 0.05 -0.04 7.03 6.90 2gmyA1 ASN 131 HD22 -0.03 0.55 0.10 -0.04 7.74 8.33 2gmyA1 THR 132 H -0.04 0.46 -0.29 -0.55 8.28 7.85 2gmyA1 THR 132 HA -0.12 0.04 0.61 -0.75 4.39 4.16 2gmyA1 THR 132 HB -0.28 0.16 0.22 -0.04 4.32 4.38 2gmyA1 THR 132 HG23 -0.36 -0.03 -0.08 -0.04 1.22 0.71 2gmyA1 TRP 133 H 0.02 0.57 0.09 -0.55 7.97 8.10 2gmyA1 TRP 133 HA -0.00 -0.02 0.43 -0.75 4.62 4.27 2gmyA1 TRP 133 HB2 0.10 0.11 0.19 -0.04 3.23 3.58 2gmyA1 TRP 133 HB3 0.14 -0.08 0.00 -0.04 3.23 3.26 2gmyA1 TRP 133 HD1 0.07 0.01 -0.14 -0.04 7.22 7.12 2gmyA1 TRP 133 HE1 0.05 -0.03 -0.04 -0.04 10.20 10.15 2gmyA1 TRP 133 HE3 0.10 -0.05 0.03 -0.04 7.59 7.63 2gmyA1 TRP 133 HZ2 -0.03 0.01 -0.19 -0.04 7.44 7.19 2gmyA1 TRP 133 HZ3 0.42 -0.04 -0.03 -0.04 7.13 7.44 2gmyA1 TRP 133 HH2 -0.16 0.01 -0.06 -0.04 7.19 6.94 2gmyA1 ASN 134 H 0.20 0.80 -0.12 -0.55 8.53 8.87 2gmyA1 ASN 134 HA 0.16 -0.11 0.44 -0.75 4.76 4.50 2gmyA1 ASN 134 HB2 0.06 0.16 0.10 -0.04 2.88 3.16 2gmyA1 ASN 134 HB3 0.06 0.01 0.01 -0.04 2.79 2.83 2gmyA1 ASN 134 HD21 0.18 -0.02 -0.01 -0.04 7.03 7.14 2gmyA1 ASN 134 HD22 0.21 -0.14 -0.02 -0.04 7.74 7.75 2gmyA1 ARG 135 H -0.01 0.45 -0.25 -0.55 8.46 8.09 2gmyA1 ARG 135 HA -0.08 0.04 0.56 -0.75 4.34 4.10 2gmyA1 ARG 135 HB2 -0.10 0.11 0.25 -0.04 1.90 2.12 2gmyA1 ARG 135 HB3 -0.13 -0.07 0.07 -0.04 1.80 1.63 2gmyA1 ARG 135 HG2 -0.06 -0.05 0.09 -0.04 1.67 1.60 2gmyA1 ARG 135 HG3 -0.04 0.08 0.13 -0.04 1.67 1.80 2gmyA1 ARG 135 HD2 -0.06 0.08 0.01 -0.04 3.22 3.20 2gmyA1 ARG 135 HD3 -0.07 -0.07 0.04 -0.04 3.22 3.07 2gmyA1 ILE 136 H -0.12 0.57 -0.06 -0.55 8.25 8.09 2gmyA1 ILE 136 HA -0.61 0.04 0.52 -0.75 4.18 3.38 2gmyA1 ILE 136 HB -0.07 0.08 0.19 -0.04 1.89 2.06 2gmyA1 ILE 136 HG12 -0.25 -0.05 0.01 -0.04 1.49 1.17 2gmyA1 ILE 136 HG13 -0.24 0.11 0.05 -0.04 1.21 1.10 2gmyA1 ILE 136 HG23 -0.63 -0.03 -0.11 -0.04 0.93 0.12 2gmyA1 ILE 136 HD13 -0.35 -0.03 -0.09 -0.04 0.88 0.38 2gmyA1 ALA 137 H 0.02 0.74 0.00 -0.55 8.40 8.61 2gmyA1 ALA 137 HA -0.07 -0.02 0.35 -0.75 4.34 3.84 2gmyA1 ALA 137 HB3 0.08 -0.01 0.08 -0.04 1.41 1.52 2gmyA1 VAL 138 H -0.01 0.68 0.01 -0.55 8.24 8.37 2gmyA1 VAL 138 HA 0.02 0.03 0.62 -0.75 4.13 4.05 2gmyA1 VAL 138 HB -0.02 0.09 0.18 -0.04 2.12 2.32 2gmyA1 VAL 138 HG13 0.00 0.01 -0.02 -0.04 0.97 0.92 2gmyA1 VAL 138 HG23 0.05 0.02 0.04 -0.04 0.95 1.02 2gmyA1 GLY 139 H -0.18 0.46 -0.12 -0.55 8.43 8.04 2gmyA1 GLY 139 HA2 -0.12 -0.01 0.43 -0.51 4.01 3.80 2gmyA1 GLY 139 HA3 -0.41 0.12 0.40 -0.51 4.01 3.60 2gmyA1 PHE 140 H -0.16 0.44 -0.30 -0.55 8.34 7.77 2gmyA1 PHE 140 HA 0.01 0.17 0.87 -0.75 4.62 4.92 2gmyA1 PHE 140 HB2 0.05 0.05 0.15 -0.04 3.15 3.36 2gmyA1 PHE 140 HB3 0.09 -0.14 0.29 -0.04 3.06 3.26 2gmyA1 PHE 140 HD2 -0.09 0.05 -0.08 -0.04 7.28 7.12 2gmyA1 PHE 140 HE2 -0.05 -0.02 -0.04 -0.04 7.38 7.23 2gmyA1 PHE 140 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.21 2gmyA1 ARG 141 H 0.05 0.43 -0.35 -0.55 8.46 8.04 2gmyA1 ARG 141 HA 0.05 0.07 0.40 -0.75 4.34 4.10 2gmyA1 ARG 141 HB2 0.07 -0.07 -0.00 -0.04 1.90 1.85 2gmyA1 ARG 141 HB3 0.04 0.05 0.16 -0.04 1.80 2.01 2gmyA1 ARG 141 HG2 0.06 0.05 -0.07 -0.04 1.67 1.67 2gmyA1 ARG 141 HG3 0.04 0.01 0.01 -0.04 1.67 1.69 2gmyA1 ARG 141 HD2 0.04 -0.03 0.06 -0.04 3.22 3.25 2gmyA1 ARG 141 HD3 0.04 0.09 0.14 -0.04 3.22 3.44 2gmyA1 SER 142 H -0.00 0.41 0.01 -0.55 8.46 8.33 2gmyA1 SER 142 HA -0.06 0.00 0.44 -0.75 4.49 4.11 2gmyA1 SER 142 HB2 -0.66 -0.10 0.06 -0.04 3.95 3.21 2gmyA1 SER 142 HB3 -1.02 -0.01 -0.01 -0.04 3.93 2.84 2gmyA1 GLN 143 H 0.04 0.10 0.17 -0.55 8.47 8.24 2gmyA1 GLN 143 HA 0.10 0.13 0.80 -0.75 4.36 4.63 2gmyA1 GLN 143 HB2 0.04 -0.09 0.15 -0.04 2.15 2.21 2gmyA1 GLN 143 HB3 -0.01 0.06 0.00 -0.04 2.02 2.04 2gmyA1 GLN 143 HG2 0.02 0.11 -0.05 -0.04 2.40 2.44 2gmyA1 GLN 143 HG3 0.01 -0.06 0.00 -0.04 2.39 2.30 2gmyA1 GLN 143 HE21 0.03 -0.09 -0.10 -0.04 6.97 6.77 2gmyA1 GLN 143 HE22 0.03 0.47 -0.24 -0.04 7.69 7.91 2gmyA1 HIS 144 H 0.11 0.10 0.08 -0.55 8.41 8.16 2gmyA1 HIS 144 HA 0.09 0.09 0.56 -0.75 4.63 4.62 2gmyA1 HIS 144 HB2 -0.14 0.05 0.11 -0.04 3.26 3.24 2gmyA1 HIS 144 HB3 -0.06 -0.09 0.08 -0.04 3.20 3.08 2gmyA1 HIS 144 HD2 0.07 -0.12 -0.25 -0.04 6.97 6.63 2gmyA1 HIS 144 HE1 0.01 -0.04 -0.06 -0.04 7.75 7.61 2gmyA1 PRO 145 HA 0.03 0.09 0.54 -0.51 4.44 4.58 2gmyA1 PRO 145 HB2 0.03 0.02 -0.09 -0.04 2.28 2.19 2gmyA1 PRO 145 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 2gmyA1 PRO 145 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 2gmyA1 PRO 145 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 2gmyA1 PRO 145 HD2 0.00 0.05 0.20 -0.04 3.68 3.90 2gmyA1 PRO 145 HD3 0.04 0.15 0.18 -0.04 3.65 3.98 2gmyA1 VAL 146 H 0.02 0.16 0.11 -0.55 8.24 7.98 2gmyA1 VAL 146 HA 0.10 0.17 0.86 -0.75 4.13 4.50 2gmyA1 VAL 146 HB 0.00 -0.04 0.11 -0.04 2.12 2.15 2gmyA1 VAL 146 HG13 0.03 0.01 -0.17 -0.04 0.97 0.79 2gmyA1 VAL 146 HG23 -0.07 0.03 -0.11 -0.04 0.95 0.76 2gmyA1 GLU 147 H 0.05 0.18 0.07 -0.55 8.60 8.35 2gmyA1 GLU 147 HA 0.01 0.03 0.57 -0.75 4.29 4.15 2gmyA1 GLU 147 HB2 0.02 -0.02 0.12 -0.04 2.09 2.16 2gmyA1 GLU 147 HB3 0.01 0.14 -0.07 -0.04 1.99 2.03 2gmyA1 GLU 147 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.28 2gmyA1 GLU 147 HG3 0.00 -0.01 -0.06 -0.04 2.34 2.23 2gmyA1 ALA 148 H 0.01 0.11 0.11 -0.55 8.40 8.08 2gmyA1 ALA 148 HA 0.01 0.20 0.57 -0.75 4.34 4.37 2gmyA1 ALA 148 HB3 0.01 0.02 0.07 -0.04 1.41 1.47