============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 21 0.840 22.100 100.289 127.173 -99.200 -91.000 PHE 30 1.000 25.626 96.103 109.965 -99.200 -91.000 TYR 43 0.840 12.141 107.743 108.915 -99.200 -91.000 HIS 51 0.900 20.679 108.654 124.231 -99.200 -91.000 HIS 55 0.900 31.948 106.912 118.061 -99.200 -91.000 HIS 60 0.900 40.876 93.612 110.648 -99.200 -91.000 PHE 67 1.000 33.016 118.047 106.765 -99.200 -91.000 HIS 74 0.900 34.294 105.515 114.072 -99.200 -91.000 PHE 76 1.000 29.684 99.271 113.367 -99.200 -91.000 TYR 79 0.840 23.247 107.351 116.499 -99.200 -91.000 HIS 99 0.900 38.903 92.376 107.450 -99.200 -91.000 TYR 101 0.840 33.782 84.588 113.786 -99.200 -91.000 TRP 110 1.040 28.410 97.766 123.536 -99.200 -91.000 TRP6 110 1.020 26.227 98.524 123.035 -99.200 -91.000 PHE 137 1.000 10.380 88.623 99.621 -99.200 -91.000 PHE 148 1.000 8.442 88.297 111.842 -99.200 -91.000 PHE 182 1.000 11.227 92.301 109.608 -99.200 -91.000 TYR 207 0.840 10.756 92.895 116.897 -99.200 -91.000 TYR 234 0.840 35.218 102.641 101.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gaaA1 MET 4 HA 0.00 -0.00 0.18 -0.75 4.52 3.95 3gaaA1 MET 4 HB2 0.00 0.00 -0.00 -0.04 2.15 2.11 3gaaA1 MET 4 HB3 0.00 -0.00 0.04 -0.04 2.03 2.03 3gaaA1 MET 4 HG2 0.00 -0.03 -0.03 -0.04 2.63 2.53 3gaaA1 MET 4 HG3 0.00 -0.00 -0.08 -0.04 2.56 2.44 3gaaA1 MET 4 HE3 0.00 -0.01 0.03 -0.04 2.10 2.07 3gaaA1 ILE 5 H 0.00 0.23 -0.02 -0.55 8.25 7.92 3gaaA1 ILE 5 HA 0.00 0.12 0.66 -0.75 4.18 4.20 3gaaA1 ILE 5 HB 0.00 -0.01 0.16 -0.04 1.89 1.99 3gaaA1 ILE 5 HG12 0.00 -0.02 -0.03 -0.04 1.49 1.40 3gaaA1 ILE 5 HG13 0.00 -0.01 -0.01 -0.04 1.21 1.15 3gaaA1 ILE 5 HG23 0.00 -0.01 0.05 -0.04 0.93 0.93 3gaaA1 ILE 5 HD13 0.00 -0.00 -0.29 -0.04 0.88 0.55 3gaaA1 MET 6 H 0.00 0.26 0.00 -0.55 8.47 8.19 3gaaA1 MET 6 HA 0.00 0.08 0.46 -0.75 4.52 4.31 3gaaA1 MET 6 HB2 0.00 0.01 -0.16 -0.04 2.15 1.96 3gaaA1 MET 6 HB3 0.00 0.01 -0.03 -0.04 2.03 1.98 3gaaA1 MET 6 HG2 0.00 0.06 -0.16 -0.04 2.63 2.49 3gaaA1 MET 6 HG3 0.00 -0.00 -0.03 -0.04 2.56 2.49 3gaaA1 MET 6 HE3 0.00 0.04 -0.02 -0.04 2.10 2.08 3gaaA1 VAL 7 H 0.00 0.17 0.14 -0.55 8.24 8.00 3gaaA1 VAL 7 HA 0.00 0.18 0.73 -0.75 4.13 4.29 3gaaA1 VAL 7 HB 0.00 -0.02 0.15 -0.04 2.12 2.21 3gaaA1 VAL 7 HG13 0.00 -0.02 -0.31 -0.04 0.97 0.61 3gaaA1 VAL 7 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 3gaaA1 ASN 8 H 0.00 0.24 0.02 -0.55 8.53 8.24 3gaaA1 ASN 8 HA 0.00 0.11 0.71 -0.75 4.76 4.83 3gaaA1 ASN 8 HB2 0.00 0.03 -0.11 -0.04 2.88 2.76 3gaaA1 ASN 8 HB3 0.00 0.01 0.07 -0.04 2.79 2.83 3gaaA1 ASN 8 HD21 0.00 -0.06 -0.15 -0.04 7.03 6.78 3gaaA1 ASN 8 HD22 0.00 -0.04 -0.48 -0.04 7.74 7.18 3gaaA1 LYS 9 H 0.00 0.16 0.16 -0.55 8.42 8.18 3gaaA1 LYS 9 HA 0.00 0.15 0.55 -0.75 4.32 4.27 3gaaA1 LYS 9 HB2 0.00 -0.02 0.08 -0.04 1.87 1.90 3gaaA1 LYS 9 HB3 0.00 0.00 0.05 -0.04 1.79 1.80 3gaaA1 LYS 9 HG2 0.00 0.04 -0.10 -0.04 1.46 1.36 3gaaA1 LYS 9 HG3 0.00 0.06 0.03 -0.04 1.46 1.51 3gaaA1 LYS 9 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 3gaaA1 LYS 9 HD3 0.00 0.04 -0.00 -0.04 1.68 1.68 3gaaA1 LYS 9 HE2 0.00 0.00 0.03 -0.04 2.99 2.98 3gaaA1 LYS 9 HE3 0.00 -0.04 0.08 -0.04 2.99 2.99 3gaaA1 LYS 10 H -0.00 0.18 0.17 -0.55 8.42 8.22 3gaaA1 LYS 10 HA -0.00 0.15 0.19 -0.75 4.32 3.90 3gaaA1 LYS 10 HB2 -0.00 0.00 0.10 -0.04 1.87 1.93 3gaaA1 LYS 10 HB3 -0.00 0.00 0.10 -0.04 1.79 1.85 3gaaA1 LYS 10 HG2 -0.00 -0.05 0.11 -0.04 1.46 1.47 3gaaA1 LYS 10 HG3 -0.00 0.03 0.07 -0.04 1.46 1.51 3gaaA1 LYS 10 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.63 3gaaA1 LYS 10 HD3 -0.00 0.02 0.01 -0.04 1.68 1.68 3gaaA1 LYS 10 HE2 -0.00 -0.00 0.04 -0.04 2.99 2.98 3gaaA1 LYS 10 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 3gaaA1 ALA 11 H 0.00 0.04 -0.16 -0.55 8.40 7.73 3gaaA1 ALA 11 HA -0.00 0.22 0.70 -0.75 4.34 4.50 3gaaA1 ALA 11 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 3gaaA1 SER 12 H 0.00 0.29 -0.34 -0.55 8.46 7.87 3gaaA1 SER 12 HA 0.02 0.26 0.75 -0.75 4.49 4.76 3gaaA1 SER 12 HB2 0.01 -0.03 0.17 -0.04 3.95 4.06 3gaaA1 SER 12 HB3 0.01 0.07 -0.06 -0.04 3.93 3.92 3gaaA1 GLU 13 H 0.00 0.28 -0.32 -0.55 8.60 8.01 3gaaA1 GLU 13 HA 0.00 0.07 0.38 -0.75 4.29 3.98 3gaaA1 GLU 13 HB2 -0.00 0.04 0.06 -0.04 2.09 2.15 3gaaA1 GLU 13 HB3 -0.00 0.03 0.03 -0.04 1.99 2.01 3gaaA1 GLU 13 HG2 -0.00 0.10 -0.03 -0.04 2.34 2.37 3gaaA1 GLU 13 HG3 -0.00 0.29 0.04 -0.04 2.34 2.62 3gaaA1 SER 14 H 0.00 0.19 -0.14 -0.55 8.46 7.97 3gaaA1 SER 14 HA -0.00 0.04 0.19 -0.75 4.49 3.96 3gaaA1 SER 14 HB2 0.00 0.03 -0.14 -0.04 3.95 3.80 3gaaA1 SER 14 HB3 -0.01 0.06 0.01 -0.04 3.93 3.95 3gaaA1 GLN 15 H 0.01 0.22 -0.88 -0.55 8.47 7.27 3gaaA1 GLN 15 HA 0.02 0.17 0.83 -0.75 4.36 4.63 3gaaA1 GLN 15 HB2 0.04 -0.06 -0.05 -0.04 2.15 2.03 3gaaA1 GLN 15 HB3 0.03 0.06 0.02 -0.04 2.02 2.08 3gaaA1 GLN 15 HG2 0.05 0.02 0.05 -0.04 2.40 2.48 3gaaA1 GLN 15 HG3 0.06 0.01 -0.03 -0.04 2.39 2.40 3gaaA1 GLN 15 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 3gaaA1 GLN 15 HE22 0.03 -0.02 -0.03 -0.04 7.69 7.63 3gaaA1 VAL 16 H 0.01 0.43 0.19 -0.55 8.24 8.32 3gaaA1 VAL 16 HA 0.01 0.06 0.61 -0.75 4.13 4.06 3gaaA1 VAL 16 HB 0.00 0.04 0.15 -0.04 2.12 2.28 3gaaA1 VAL 16 HG13 0.00 -0.00 -0.11 -0.04 0.97 0.82 3gaaA1 VAL 16 HG23 0.01 -0.01 0.08 -0.04 0.95 0.98 3gaaA1 MET 17 H 0.00 0.23 -0.32 -0.55 8.47 7.83 3gaaA1 MET 17 HA -0.00 0.17 0.47 -0.75 4.52 4.40 3gaaA1 MET 17 HB2 -0.00 0.24 0.07 -0.04 2.15 2.42 3gaaA1 MET 17 HB3 -0.01 -0.05 -0.05 -0.04 2.03 1.88 3gaaA1 MET 17 HG2 -0.00 -0.03 -0.03 -0.04 2.63 2.53 3gaaA1 MET 17 HG3 -0.00 0.03 0.02 -0.04 2.56 2.57 3gaaA1 MET 17 HE3 -0.00 0.06 -0.12 -0.04 2.10 1.99 3gaaA1 GLU 18 H 0.00 0.21 -0.32 -0.55 8.60 7.95 3gaaA1 GLU 18 HA -0.01 0.04 0.34 -0.75 4.29 3.90 3gaaA1 GLU 18 HB2 -0.01 0.12 0.27 -0.04 2.09 2.42 3gaaA1 GLU 18 HB3 -0.02 -0.04 0.22 -0.04 1.99 2.11 3gaaA1 GLU 18 HG2 -0.00 -0.03 -0.47 -0.04 2.34 1.80 3gaaA1 GLU 18 HG3 -0.01 -0.01 -0.07 -0.04 2.34 2.21 3gaaA1 LEU 19 H -0.01 0.35 -0.13 -0.55 8.37 8.02 3gaaA1 LEU 19 HA -0.02 0.15 0.20 -0.75 4.35 3.92 3gaaA1 LEU 19 HB2 -0.01 0.11 -0.09 -0.04 1.64 1.61 3gaaA1 LEU 19 HB3 -0.01 -0.07 -0.08 -0.04 1.64 1.44 3gaaA1 LEU 19 HG -0.01 0.02 0.06 -0.04 1.64 1.67 3gaaA1 LEU 19 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 3gaaA1 LEU 19 HD23 -0.01 -0.03 -0.10 -0.04 0.89 0.70 3gaaA1 GLU 20 H -0.05 0.34 -0.41 -0.55 8.60 7.94 3gaaA1 GLU 20 HA -0.00 -0.02 0.07 -0.75 4.29 3.58 3gaaA1 GLU 20 HB2 -0.06 0.01 -0.05 -0.04 2.09 1.95 3gaaA1 GLU 20 HB3 -0.15 0.11 -0.10 -0.04 1.99 1.81 3gaaA1 GLU 20 HG2 -0.38 0.00 -0.13 -0.04 2.34 1.79 3gaaA1 GLU 20 HG3 -0.05 0.07 -0.19 -0.04 2.34 2.12 3gaaA1 LYS 21 H -0.05 0.20 0.05 -0.55 8.42 8.06 3gaaA1 LYS 21 HA 0.01 0.22 0.43 -0.75 4.32 4.22 3gaaA1 ARG 22 H -0.01 0.17 -0.48 -0.55 8.46 7.59 3gaaA1 ARG 22 HA -0.01 0.02 0.27 -0.75 4.34 3.86 3gaaA1 ARG 22 HB2 -0.02 -0.03 0.10 -0.04 1.90 1.92 3gaaA1 ARG 22 HB3 -0.02 0.06 0.14 -0.04 1.80 1.93 3gaaA1 ARG 22 HG2 -0.02 -0.03 -0.10 -0.04 1.67 1.47 3gaaA1 ARG 22 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.64 3gaaA1 ARG 22 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.13 3gaaA1 ARG 22 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 3gaaA1 ASN 23 H -0.06 0.23 -0.19 -0.55 8.53 7.97 3gaaA1 ASN 23 HA -0.11 0.15 0.79 -0.75 4.76 4.83 3gaaA1 ASN 23 HB2 -0.20 -0.02 0.18 -0.04 2.88 2.80 3gaaA1 ASN 23 HB3 -0.10 -0.08 0.03 -0.04 2.79 2.60 3gaaA1 ASN 23 HD21 -0.05 -0.05 0.01 -0.04 7.03 6.89 3gaaA1 ASN 23 HD22 -0.08 -0.04 0.03 -0.04 7.74 7.61 3gaaA1 TYR 24 H 0.01 0.56 -0.44 -0.55 8.29 7.87 3gaaA1 TYR 24 HA -0.00 0.04 0.66 -0.75 4.56 4.51 3gaaA1 TYR 24 HB2 -0.08 0.20 0.17 -0.04 3.06 3.31 3gaaA1 TYR 24 HB3 -0.04 -0.04 -0.04 -0.04 2.98 2.82 3gaaA1 TYR 24 HD2 -0.06 0.15 -0.03 -0.04 7.15 7.17 3gaaA1 TYR 24 HE2 -0.01 -0.11 -0.06 -0.04 6.85 6.63 3gaaA1 ASN 25 H 0.10 0.34 0.09 -0.55 8.53 8.51 3gaaA1 ASN 25 HA 0.04 0.10 0.75 -0.75 4.76 4.90 3gaaA1 ASN 25 HB2 0.05 0.03 0.12 -0.04 2.88 3.04 3gaaA1 ASN 25 HB3 0.03 -0.07 0.12 -0.04 2.79 2.84 3gaaA1 ASN 25 HD21 0.00 -0.09 -0.01 -0.04 7.03 6.89 3gaaA1 ASN 25 HD22 0.03 0.52 0.12 -0.04 7.74 8.37 3gaaA1 ASN 26 H 0.06 0.44 -0.25 -0.55 8.53 8.24 3gaaA1 ASN 26 HA 0.01 0.21 0.24 -0.75 4.76 4.47 3gaaA1 ASN 26 HB2 0.03 -0.11 -0.30 -0.04 2.88 2.46 3gaaA1 ASN 26 HB3 0.03 -0.05 0.09 -0.04 2.79 2.81 3gaaA1 ASN 26 HD21 0.01 0.01 0.02 -0.04 7.03 7.02 3gaaA1 ASN 26 HD22 0.02 -0.10 0.07 -0.04 7.74 7.69 3gaaA1 PRO 27 HA 0.03 0.22 -0.03 -0.51 4.44 4.15 3gaaA1 PRO 27 HB2 -0.00 -0.11 -0.43 -0.04 2.28 1.69 3gaaA1 PRO 27 HB3 0.07 0.05 -0.47 -0.04 2.02 1.62 3gaaA1 PRO 27 HG2 -0.11 -0.10 -0.22 -0.04 2.03 1.57 3gaaA1 PRO 27 HG3 -0.20 0.06 -0.21 -0.04 2.03 1.64 3gaaA1 PRO 27 HD2 -0.05 0.15 -0.43 -0.04 3.68 3.31 3gaaA1 PRO 27 HD3 0.05 0.13 -0.22 -0.04 3.65 3.57 3gaaA1 VAL 28 H -0.01 0.60 0.30 -0.55 8.24 8.58 3gaaA1 VAL 28 HA -0.07 0.12 1.10 -0.75 4.13 4.52 3gaaA1 VAL 28 HB -0.15 0.03 0.16 -0.04 2.12 2.13 3gaaA1 VAL 28 HG13 -0.04 0.01 0.19 -0.04 0.97 1.08 3gaaA1 VAL 28 HG23 -0.35 -0.00 -0.21 -0.04 0.95 0.34 3gaaA1 VAL 29 H -0.06 0.69 0.33 -0.55 8.24 8.65 3gaaA1 VAL 29 HA -0.00 0.19 0.95 -0.75 4.13 4.51 3gaaA1 VAL 29 HB 0.02 -0.02 0.05 -0.04 2.12 2.13 3gaaA1 VAL 29 HG13 0.07 -0.03 -0.32 -0.04 0.97 0.65 3gaaA1 VAL 29 HG23 0.03 0.02 -0.24 -0.04 0.95 0.72 3gaaA1 LEU 30 H -0.01 0.73 0.39 -0.55 8.37 8.94 3gaaA1 LEU 30 HA -0.02 0.22 1.02 -0.75 4.35 4.82 3gaaA1 LEU 30 HB2 -0.02 -0.03 0.15 -0.04 1.64 1.70 3gaaA1 LEU 30 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.57 3gaaA1 LEU 30 HG -0.04 0.09 -0.10 -0.04 1.64 1.55 3gaaA1 LEU 30 HD13 0.00 -0.01 -0.08 -0.04 0.93 0.80 3gaaA1 LEU 30 HD23 -0.03 0.00 -0.14 -0.04 0.89 0.69 3gaaA1 CYS 31 H -0.01 0.54 0.45 -0.55 8.50 8.93 3gaaA1 CYS 31 HA -0.20 0.41 1.24 -0.75 4.58 5.28 3gaaA1 CYS 31 HB2 0.11 -0.11 0.10 -0.04 2.97 3.02 3gaaA1 CYS 31 HB3 -0.26 -0.05 -0.07 -0.04 2.97 2.55 3gaaA1 GLY 32 H -0.62 0.59 0.37 -0.55 8.43 8.22 3gaaA1 GLY 32 HA2 -0.22 0.10 0.86 -0.51 4.01 4.24 3gaaA1 GLY 32 HA3 -0.25 0.11 0.07 -0.51 4.01 3.43 3gaaA1 PHE 33 H -0.03 0.16 0.19 -0.55 8.34 8.11 3gaaA1 PHE 33 HA -0.13 0.35 1.03 -0.75 4.62 5.11 3gaaA1 PHE 33 HB2 -0.03 -0.08 0.01 -0.04 3.15 3.00 3gaaA1 PHE 33 HB3 -0.07 0.01 0.10 -0.04 3.06 3.06 3gaaA1 PHE 33 HD2 -0.13 0.02 -0.06 -0.04 7.28 7.08 3gaaA1 PHE 33 HE2 -0.06 0.05 -0.18 -0.04 7.38 7.15 3gaaA1 PHE 33 HZ 0.04 0.08 -0.16 -0.04 7.32 7.23 3gaaA1 ALA 34 H 0.11 0.21 0.03 -0.55 8.40 8.20 3gaaA1 ALA 34 HA 0.01 0.09 0.45 -0.75 4.34 4.13 3gaaA1 ALA 34 HB3 -0.03 0.03 -0.20 -0.04 1.41 1.18 3gaaA1 GLY 35 H 0.06 0.26 -0.05 -0.55 8.43 8.14 3gaaA1 GLY 35 HA2 0.04 0.05 0.47 -0.51 4.01 4.07 3gaaA1 GLY 35 HA3 0.05 -0.13 0.34 -0.51 4.01 3.76 3gaaA1 SER 36 H 0.03 0.00 0.13 -0.55 8.46 8.08 3gaaA1 SER 36 HA 0.02 0.13 0.53 -0.75 4.49 4.42 3gaaA1 SER 36 HB2 0.02 0.03 0.10 -0.04 3.95 4.05 3gaaA1 SER 36 HB3 0.02 0.03 0.14 -0.04 3.93 4.08 3gaaA1 THR 37 H 0.02 0.04 0.05 -0.55 8.28 7.84 3gaaA1 THR 37 HA 0.01 0.22 0.36 -0.75 4.39 4.24 3gaaA1 THR 37 HB 0.01 0.10 0.04 -0.04 4.32 4.43 3gaaA1 THR 37 HG23 0.02 0.03 -0.33 -0.04 1.22 0.90 3gaaA1 PRO 38 HA 0.00 0.21 0.67 -0.51 4.44 4.81 3gaaA1 PRO 38 HB2 -0.01 -0.05 0.04 -0.04 2.28 2.22 3gaaA1 PRO 38 HB3 0.00 0.14 0.06 -0.04 2.02 2.18 3gaaA1 PRO 38 HG2 -0.00 -0.05 -0.05 -0.04 2.03 1.88 3gaaA1 PRO 38 HG3 0.00 0.14 0.02 -0.04 2.03 2.15 3gaaA1 PRO 38 HD2 0.01 0.02 0.14 -0.04 3.68 3.81 3gaaA1 PRO 38 HD3 0.01 0.28 0.14 -0.04 3.65 4.03 3gaaA1 THR 39 H 0.01 0.08 -0.27 -0.55 8.28 7.54 3gaaA1 THR 39 HA -0.01 0.10 0.00 -0.75 4.39 3.73 3gaaA1 THR 39 HB -0.01 -0.01 -0.07 -0.04 4.32 4.18 3gaaA1 THR 39 HG23 0.00 0.02 -0.02 -0.04 1.22 1.18 3gaaA1 GLY 40 H 0.01 0.08 -0.17 -0.55 8.43 7.80 3gaaA1 GLY 40 HA2 -0.01 0.09 0.38 -0.51 4.01 3.96 3gaaA1 GLY 40 HA3 -0.01 0.14 0.41 -0.51 4.01 4.03 3gaaA1 VAL 41 H -0.04 0.23 -0.20 -0.55 8.24 7.69 3gaaA1 VAL 41 HA -0.11 0.05 0.34 -0.75 4.13 3.65 3gaaA1 VAL 41 HB -0.06 0.01 -0.09 -0.04 2.12 1.94 3gaaA1 VAL 41 HG13 -0.09 0.07 -0.34 -0.04 0.97 0.56 3gaaA1 VAL 41 HG23 -0.03 0.01 -0.03 -0.04 0.95 0.85 3gaaA1 LEU 42 H -0.03 0.46 -0.21 -0.55 8.37 8.05 3gaaA1 LEU 42 HA -0.01 0.06 0.46 -0.75 4.35 4.10 3gaaA1 LEU 42 HB2 -0.02 0.01 0.01 -0.04 1.64 1.60 3gaaA1 LEU 42 HB3 -0.02 -0.05 -0.06 -0.04 1.64 1.46 3gaaA1 LEU 42 HG -0.02 0.17 -0.04 -0.04 1.64 1.70 3gaaA1 LEU 42 HD13 -0.02 -0.03 -0.15 -0.04 0.93 0.69 3gaaA1 LEU 42 HD23 -0.01 0.01 -0.18 -0.04 0.89 0.67 3gaaA1 ALA 43 H -0.02 0.57 -0.21 -0.55 8.40 8.20 3gaaA1 ALA 43 HA 0.02 -0.01 0.47 -0.75 4.34 4.07 3gaaA1 ALA 43 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 3gaaA1 ALA 44 H -0.05 0.65 -0.10 -0.55 8.40 8.35 3gaaA1 ALA 44 HA -0.06 -0.00 0.19 -0.75 4.34 3.71 3gaaA1 ALA 44 HB3 -0.12 0.01 0.04 -0.04 1.41 1.29 3gaaA1 SER 45 H -0.05 0.73 -0.17 -0.55 8.46 8.42 3gaaA1 SER 45 HA -0.13 -0.00 0.24 -0.75 4.49 3.84 3gaaA1 SER 45 HB2 -0.01 0.04 0.09 -0.04 3.95 4.02 3gaaA1 SER 45 HB3 -0.04 -0.04 -0.07 -0.04 3.93 3.74 3gaaA1 TYR 46 H 0.09 0.57 -0.17 -0.55 8.29 8.24 3gaaA1 TYR 46 HA -0.06 -0.02 0.39 -0.75 4.56 4.12 3gaaA1 TYR 46 HB2 -0.05 0.02 0.11 -0.04 3.06 3.10 3gaaA1 TYR 46 HB3 -0.05 0.14 0.17 -0.04 2.98 3.20 3gaaA1 TYR 46 HD2 -0.04 0.03 -0.11 -0.04 7.15 6.99 3gaaA1 TYR 46 HE2 -0.03 -0.02 -0.11 -0.04 6.85 6.65 3gaaA1 ILE 47 H 0.03 0.73 -0.16 -0.55 8.25 8.31 3gaaA1 ILE 47 HA -0.18 -0.07 0.09 -0.75 4.18 3.27 3gaaA1 ILE 47 HB 0.02 -0.08 -0.01 -0.04 1.89 1.78 3gaaA1 ILE 47 HG12 -0.01 -0.01 -0.12 -0.04 1.49 1.31 3gaaA1 ILE 47 HG13 -0.07 0.09 -0.16 -0.04 1.21 1.03 3gaaA1 ILE 47 HG23 0.08 0.04 -0.12 -0.04 0.93 0.89 3gaaA1 ILE 47 HD13 -0.04 -0.03 -0.23 -0.04 0.88 0.54 3gaaA1 VAL 48 H -0.16 0.62 -0.12 -0.55 8.24 8.03 3gaaA1 VAL 48 HA -0.24 -0.05 0.28 -0.75 4.13 3.36 3gaaA1 VAL 48 HB -0.32 0.16 0.11 -0.04 2.12 2.03 3gaaA1 VAL 48 HG13 -0.66 -0.01 -0.31 -0.04 0.97 -0.05 3gaaA1 VAL 48 HG23 -0.56 0.01 -0.12 -0.04 0.95 0.24 3gaaA1 GLU 49 H -0.21 0.64 -0.12 -0.55 8.60 8.36 3gaaA1 GLU 49 HA -0.15 0.05 0.49 -0.75 4.29 3.93 3gaaA1 GLU 49 HB2 -0.14 -0.00 0.09 -0.04 2.09 2.00 3gaaA1 GLU 49 HB3 -0.23 0.07 0.13 -0.04 1.99 1.92 3gaaA1 GLU 49 HG2 -0.09 -0.00 0.06 -0.04 2.34 2.26 3gaaA1 GLU 49 HG3 -0.08 -0.05 -0.02 -0.04 2.34 2.15 3gaaA1 THR 50 H -0.36 0.54 -0.05 -0.55 8.28 7.86 3gaaA1 THR 50 HA -0.20 0.10 0.36 -0.75 4.39 3.89 3gaaA1 THR 50 HB -0.36 -0.02 0.06 -0.04 4.32 3.97 3gaaA1 THR 50 HG23 -1.50 -0.03 -0.04 -0.04 1.22 -0.39 3gaaA1 LEU 51 H -0.14 0.82 0.01 -0.55 8.37 8.52 3gaaA1 LEU 51 HA -0.05 0.11 0.82 -0.75 4.35 4.48 3gaaA1 LEU 51 HB2 -0.06 0.06 0.01 -0.04 1.64 1.61 3gaaA1 LEU 51 HB3 -0.02 -0.09 0.11 -0.04 1.64 1.60 3gaaA1 LEU 51 HG -0.05 -0.03 -0.05 -0.04 1.64 1.47 3gaaA1 LEU 51 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.79 3gaaA1 LEU 51 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 3gaaA1 GLY 52 H -0.10 0.25 -0.59 -0.55 8.43 7.44 3gaaA1 GLY 52 HA2 -0.05 0.07 0.37 -0.51 4.01 3.89 3gaaA1 GLY 52 HA3 -0.02 -0.05 0.38 -0.51 4.01 3.82 3gaaA1 MET 53 H -0.08 0.42 0.05 -0.55 8.47 8.30 3gaaA1 MET 53 HA 0.02 0.07 0.45 -0.75 4.52 4.31 3gaaA1 MET 53 HB2 -0.14 -0.06 -0.07 -0.04 2.15 1.83 3gaaA1 MET 53 HB3 -0.02 0.03 -0.21 -0.04 2.03 1.78 3gaaA1 MET 53 HG2 -0.03 -0.06 -0.24 -0.04 2.63 2.26 3gaaA1 MET 53 HG3 -0.07 -0.00 -0.15 -0.04 2.56 2.29 3gaaA1 MET 53 HE3 0.00 -0.05 -0.42 -0.04 2.10 1.59 3gaaA1 HIS 54 H -0.19 0.65 0.39 -0.55 8.41 8.72 3gaaA1 HIS 54 HA 0.15 0.11 0.80 -0.75 4.63 4.93 3gaaA1 HIS 54 HB2 0.06 -0.03 0.09 -0.04 3.26 3.34 3gaaA1 HIS 54 HB3 0.06 0.05 -0.06 -0.04 3.20 3.20 3gaaA1 HIS 54 HD2 0.05 0.24 -0.25 -0.04 6.97 6.96 3gaaA1 HIS 54 HE1 0.05 0.13 -0.10 -0.04 7.75 7.78 3gaaA1 GLN 55 H 0.17 0.11 0.17 -0.55 8.47 8.36 3gaaA1 GLN 55 HA -0.49 0.10 0.60 -0.75 4.36 3.81 3gaaA1 GLN 55 HB2 -0.08 -0.00 0.12 -0.04 2.15 2.15 3gaaA1 GLN 55 HB3 -0.10 0.01 0.03 -0.04 2.02 1.92 3gaaA1 GLN 55 HG2 -0.56 -0.07 0.16 -0.04 2.40 1.89 3gaaA1 GLN 55 HG3 -1.00 -0.01 0.01 -0.04 2.39 1.35 3gaaA1 GLN 55 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 3gaaA1 GLN 55 HE22 -0.06 0.01 0.00 -0.04 7.69 7.60 3gaaA1 VAL 56 H -0.28 0.32 0.49 -0.55 8.24 8.21 3gaaA1 VAL 56 HA 0.09 0.15 0.91 -0.75 4.13 4.53 3gaaA1 VAL 56 HB -0.02 -0.02 0.01 -0.04 2.12 2.05 3gaaA1 VAL 56 HG13 0.24 -0.01 -0.27 -0.04 0.97 0.89 3gaaA1 VAL 56 HG23 0.23 0.02 -0.09 -0.04 0.95 1.06 3gaaA1 ALA 57 H -0.31 0.21 0.38 -0.55 8.40 8.14 3gaaA1 ALA 57 HA -0.11 0.09 0.63 -0.75 4.34 4.19 3gaaA1 ALA 57 HB3 -0.39 0.05 -0.10 -0.04 1.41 0.92 3gaaA1 HIS 58 H -0.09 0.23 0.21 -0.55 8.41 8.21 3gaaA1 HIS 58 HA -0.21 0.23 0.90 -0.75 4.63 4.79 3gaaA1 HIS 58 HB2 -0.27 -0.05 0.02 -0.04 3.26 2.92 3gaaA1 HIS 58 HB3 -0.49 0.08 -0.01 -0.04 3.20 2.74 3gaaA1 HIS 58 HD2 -0.14 -0.01 -0.11 -0.04 6.97 6.67 3gaaA1 HIS 58 HE1 -0.03 -0.06 0.01 -0.04 7.75 7.63 3gaaA1 LEU 59 H -0.16 0.43 0.05 -0.55 8.37 8.14 3gaaA1 LEU 59 HA -0.30 0.11 0.78 -0.75 4.35 4.19 3gaaA1 LEU 59 HB2 -0.76 -0.00 -0.10 -0.04 1.64 0.73 3gaaA1 LEU 59 HB3 -1.32 -0.02 0.06 -0.04 1.64 0.31 3gaaA1 LEU 59 HG -0.36 0.05 -0.04 -0.04 1.64 1.25 3gaaA1 LEU 59 HD13 -0.60 -0.01 -0.09 -0.04 0.93 0.19 3gaaA1 LEU 59 HD23 -0.39 -0.00 -0.28 -0.04 0.89 0.18 3gaaA1 ILE 60 H -0.15 0.21 0.08 -0.55 8.25 7.84 3gaaA1 ILE 60 HA -0.01 0.11 0.58 -0.75 4.18 4.11 3gaaA1 ILE 60 HB -0.08 0.00 0.12 -0.04 1.89 1.89 3gaaA1 ILE 60 HG12 -0.09 0.02 -0.03 -0.04 1.49 1.35 3gaaA1 ILE 60 HG13 -0.13 -0.00 -0.13 -0.04 1.21 0.91 3gaaA1 ILE 60 HG23 -0.04 -0.01 -0.23 -0.04 0.93 0.61 3gaaA1 ILE 60 HD13 -0.06 0.01 -0.03 -0.04 0.88 0.75 3gaaA1 SER 61 H 0.00 0.28 0.12 -0.55 8.46 8.32 3gaaA1 SER 61 HA -0.06 0.07 0.46 -0.75 4.49 4.21 3gaaA1 SER 61 HB2 -0.05 0.26 -0.06 -0.04 3.95 4.06 3gaaA1 SER 61 HB3 -0.02 0.03 -0.29 -0.04 3.93 3.61 3gaaA1 GLN 62 H -0.15 0.19 0.12 -0.55 8.47 8.07 3gaaA1 GLN 62 HA -0.15 0.14 0.46 -0.75 4.36 4.06 3gaaA1 GLN 62 HB2 -0.21 0.02 0.14 -0.04 2.15 2.05 3gaaA1 GLN 62 HB3 -0.56 -0.03 0.09 -0.04 2.02 1.47 3gaaA1 GLN 62 HG2 -0.46 0.03 -0.03 -0.04 2.40 1.89 3gaaA1 GLN 62 HG3 -0.20 0.03 0.08 -0.04 2.39 2.26 3gaaA1 GLN 62 HE21 -0.04 -0.00 -0.02 -0.04 6.97 6.87 3gaaA1 GLN 62 HE22 -0.10 0.02 -0.01 -0.04 7.69 7.56 3gaaA1 HIS 63 H -0.12 -0.02 -0.57 -0.55 8.41 7.15 3gaaA1 HIS 63 HA -0.17 0.25 0.66 -0.75 4.63 4.62 3gaaA1 HIS 63 HB2 -0.17 -0.04 -0.01 -0.04 3.26 3.01 3gaaA1 HIS 63 HB3 -0.46 -0.03 0.12 -0.04 3.20 2.78 3gaaA1 HIS 63 HD2 -0.49 0.07 -0.12 -0.04 6.97 6.40 3gaaA1 HIS 63 HE1 -0.05 0.02 -0.04 -0.04 7.75 7.64 3gaaA1 ILE 64 H 0.00 0.44 -0.35 -0.55 8.25 7.79 3gaaA1 ILE 64 HA 0.10 0.10 0.73 -0.75 4.18 4.36 3gaaA1 ILE 64 HB 0.06 0.07 0.07 -0.04 1.89 2.04 3gaaA1 ILE 64 HG12 0.19 0.01 -0.10 -0.04 1.49 1.55 3gaaA1 ILE 64 HG13 0.07 -0.17 -0.31 -0.04 1.21 0.76 3gaaA1 ILE 64 HG23 0.10 0.05 -0.12 -0.04 0.93 0.92 3gaaA1 ILE 64 HD13 0.11 -0.00 -0.10 -0.04 0.88 0.85 3gaaA1 PRO 65 HA 0.08 0.10 0.32 -0.51 4.44 4.44 3gaaA1 PRO 65 HB2 0.03 -0.04 0.07 -0.04 2.28 2.30 3gaaA1 PRO 65 HB3 0.24 0.04 0.07 -0.04 2.02 2.34 3gaaA1 PRO 65 HG2 -0.07 0.09 0.04 -0.04 2.03 2.05 3gaaA1 PRO 65 HG3 0.19 0.00 0.09 -0.04 2.03 2.26 3gaaA1 PRO 65 HD2 0.03 0.06 0.07 -0.04 3.68 3.79 3gaaA1 PRO 65 HD3 0.10 0.09 0.15 -0.04 3.65 3.95 3gaaA1 PRO 66 HA -0.03 0.10 0.36 -0.51 4.44 4.36 3gaaA1 PRO 66 HB2 -0.00 -0.03 0.22 -0.04 2.28 2.43 3gaaA1 PRO 66 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 3gaaA1 PRO 66 HG2 0.02 0.00 0.04 -0.04 2.03 2.05 3gaaA1 PRO 66 HG3 0.01 0.02 0.09 -0.04 2.03 2.12 3gaaA1 PRO 66 HD2 0.07 0.05 0.14 -0.04 3.68 3.89 3gaaA1 PRO 66 HD3 0.03 0.18 0.17 -0.04 3.65 3.99 3gaaA1 VAL 67 H -0.03 0.62 -0.14 -0.55 8.24 8.14 3gaaA1 VAL 67 HA 0.02 0.07 0.47 -0.75 4.13 3.94 3gaaA1 VAL 67 HB 0.04 0.03 -0.12 -0.04 2.12 2.03 3gaaA1 VAL 67 HG13 0.04 -0.01 -0.30 -0.04 0.97 0.67 3gaaA1 VAL 67 HG23 0.14 -0.01 -0.14 -0.04 0.95 0.91 3gaaA1 ALA 68 H 0.01 0.13 0.15 -0.55 8.40 8.14 3gaaA1 ALA 68 HA -0.03 0.18 0.92 -0.75 4.34 4.67 3gaaA1 ALA 68 HB3 0.01 0.00 0.00 -0.04 1.41 1.38 3gaaA1 VAL 69 H 0.04 0.59 0.26 -0.55 8.24 8.58 3gaaA1 VAL 69 HA 0.08 0.12 0.99 -0.75 4.13 4.57 3gaaA1 VAL 69 HB 0.03 0.00 0.06 -0.04 2.12 2.17 3gaaA1 VAL 69 HG13 0.03 0.05 -0.05 -0.04 0.97 0.96 3gaaA1 VAL 69 HG23 0.05 -0.08 -0.10 -0.04 0.95 0.78 3gaaA1 PHE 70 H 0.17 0.12 0.08 -0.55 8.34 8.16 3gaaA1 PHE 70 HA 0.02 0.38 0.47 -0.75 4.62 4.74 3gaaA1 PHE 70 HB2 0.02 0.04 -0.27 -0.04 3.15 2.90 3gaaA1 PHE 70 HB3 0.02 -0.00 -0.02 -0.04 3.06 3.01 3gaaA1 PHE 70 HD2 0.02 0.04 -0.21 -0.04 7.28 7.09 3gaaA1 PHE 70 HE2 0.01 0.05 -0.10 -0.04 7.38 7.30 3gaaA1 PHE 70 HZ 0.01 0.04 -0.01 -0.04 7.32 7.32 3gaaA1 VAL 71 H 0.02 0.12 -0.01 -0.55 8.24 7.83 3gaaA1 VAL 71 HA -0.08 0.05 0.47 -0.75 4.13 3.81 3gaaA1 VAL 71 HB 0.00 -0.00 0.09 -0.04 2.12 2.17 3gaaA1 VAL 71 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.80 3gaaA1 VAL 71 HG23 -0.02 0.04 0.08 -0.04 0.95 1.00 3gaaA1 GLY 72 H -0.12 0.11 0.17 -0.55 8.43 8.05 3gaaA1 GLY 72 HA2 -0.13 0.02 0.31 -0.51 4.01 3.70 3gaaA1 GLY 72 HA3 -0.10 0.08 0.47 -0.51 4.01 3.95 3gaaA1 GLY 73 H -0.60 0.24 -0.19 -0.55 8.43 7.33 3gaaA1 GLY 73 HA2 -1.88 0.03 0.19 -0.51 4.01 1.84 3gaaA1 GLY 73 HA3 -0.42 -0.01 0.26 -0.51 4.01 3.33 3gaaA1 LYS 74 H -0.25 0.30 -0.78 -0.55 8.42 7.13 3gaaA1 LYS 74 HA 0.05 0.13 0.84 -0.75 4.32 4.59 3gaaA1 LYS 74 HB2 0.02 -0.04 -0.03 -0.04 1.87 1.78 3gaaA1 LYS 74 HB3 0.03 -0.01 -0.02 -0.04 1.79 1.75 3gaaA1 LYS 74 HG2 -0.04 0.05 -0.19 -0.04 1.46 1.24 3gaaA1 LYS 74 HG3 -0.08 0.09 -0.18 -0.04 1.46 1.25 3gaaA1 LYS 74 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.57 3gaaA1 LYS 74 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.54 3gaaA1 LYS 74 HE2 0.00 0.00 -0.08 -0.04 2.99 2.87 3gaaA1 LYS 74 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.83 3gaaA1 LEU 75 H 0.28 0.14 -0.02 -0.55 8.37 8.22 3gaaA1 LEU 75 HA 0.35 0.22 0.72 -0.75 4.35 4.89 3gaaA1 LEU 75 HB2 0.19 -0.02 0.05 -0.04 1.64 1.82 3gaaA1 LEU 75 HB3 0.12 -0.03 0.10 -0.04 1.64 1.80 3gaaA1 LEU 75 HG 0.06 -0.02 -0.18 -0.04 1.64 1.47 3gaaA1 LEU 75 HD13 -0.04 0.04 -0.09 -0.04 0.93 0.80 3gaaA1 LEU 75 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 3gaaA1 ARG 76 H 0.14 0.76 0.38 -0.55 8.46 9.18 3gaaA1 ARG 76 HA 0.13 0.04 0.03 -0.75 4.34 3.78 3gaaA1 ARG 76 HB2 0.14 0.13 -0.06 -0.04 1.90 2.08 3gaaA1 ARG 76 HB3 0.14 -0.00 0.20 -0.04 1.80 2.09 3gaaA1 ARG 76 HG2 0.10 -0.04 -0.16 -0.04 1.67 1.53 3gaaA1 ARG 76 HG3 0.10 0.05 -0.82 -0.04 1.67 0.96 3gaaA1 ARG 76 HD2 0.09 -0.08 -0.09 -0.04 3.22 3.10 3gaaA1 ARG 76 HD3 0.08 -0.04 -0.14 -0.04 3.22 3.08 3gaaA1 HIS 77 H 0.26 0.13 0.11 -0.55 8.41 8.36 3gaaA1 HIS 77 HA 0.05 0.16 0.69 -0.75 4.63 4.77 3gaaA1 HIS 77 HB2 -0.01 -0.00 0.11 -0.04 3.26 3.32 3gaaA1 HIS 77 HB3 0.26 0.00 0.09 -0.04 3.20 3.50 3gaaA1 HIS 77 HD2 -0.08 -0.01 -0.00 -0.04 6.97 6.84 3gaaA1 HIS 77 HE1 0.08 0.17 0.11 -0.04 7.75 8.07 3gaaA1 PRO 78 HA 0.02 0.04 0.36 -0.51 4.44 4.36 3gaaA1 PRO 78 HB2 -0.02 -0.07 -0.02 -0.04 2.28 2.12 3gaaA1 PRO 78 HB3 -0.08 0.05 0.10 -0.04 2.02 2.05 3gaaA1 PRO 78 HG2 -0.29 -0.04 0.11 -0.04 2.03 1.77 3gaaA1 PRO 78 HG3 -0.22 0.28 0.16 -0.04 2.03 2.20 3gaaA1 PRO 78 HD2 -1.15 0.03 0.29 -0.04 3.68 2.81 3gaaA1 PRO 78 HD3 -0.22 0.32 0.41 -0.04 3.65 4.11 3gaaA1 PHE 79 H 0.59 0.16 -0.15 -0.55 8.34 8.39 3gaaA1 PHE 79 HA 0.07 0.30 1.15 -0.75 4.62 5.39 3gaaA1 PHE 79 HB2 0.11 -0.04 0.02 -0.04 3.15 3.20 3gaaA1 PHE 79 HB3 0.18 0.06 0.23 -0.04 3.06 3.48 3gaaA1 PHE 79 HD2 0.03 0.04 -0.23 -0.04 7.28 7.08 3gaaA1 PHE 79 HE2 0.06 -0.03 -0.14 -0.04 7.38 7.23 3gaaA1 PHE 79 HZ 0.24 -0.02 -0.15 -0.04 7.32 7.35 3gaaA1 ARG 80 H 0.11 0.63 0.36 -0.55 8.46 9.00 3gaaA1 ARG 80 HA -0.20 0.18 0.95 -0.75 4.34 4.52 3gaaA1 ARG 80 HB2 0.06 -0.01 0.02 -0.04 1.90 1.93 3gaaA1 ARG 80 HB3 -0.46 0.00 -0.03 -0.04 1.80 1.27 3gaaA1 ARG 80 HG2 -0.31 0.00 -0.03 -0.04 1.67 1.30 3gaaA1 ARG 80 HG3 0.13 -0.02 -0.45 -0.04 1.67 1.29 3gaaA1 ARG 80 HD2 0.04 -0.03 -0.06 -0.04 3.22 3.13 3gaaA1 ARG 80 HD3 0.11 -0.08 -0.01 -0.04 3.22 3.19 3gaaA1 ILE 81 H -0.41 0.57 0.38 -0.55 8.25 8.25 3gaaA1 ILE 81 HA -0.07 0.33 1.19 -0.75 4.18 4.87 3gaaA1 ILE 81 HB -0.47 -0.07 0.04 -0.04 1.89 1.35 3gaaA1 ILE 81 HG12 -0.06 0.00 -0.14 -0.04 1.49 1.24 3gaaA1 ILE 81 HG13 -0.21 -0.09 -0.46 -0.04 1.21 0.40 3gaaA1 ILE 81 HG23 -0.27 0.02 -0.18 -0.04 0.93 0.46 3gaaA1 ILE 81 HD13 -0.70 0.00 -0.20 -0.04 0.88 -0.06 3gaaA1 TYR 82 H 0.13 0.69 0.41 -0.55 8.29 8.97 3gaaA1 TYR 82 HA -0.10 0.22 1.14 -0.75 4.56 5.07 3gaaA1 TYR 82 HB2 -0.08 -0.09 -0.00 -0.04 3.06 2.84 3gaaA1 TYR 82 HB3 -0.11 0.07 -0.10 -0.04 2.98 2.80 3gaaA1 TYR 82 HD2 -0.07 0.04 -0.46 -0.04 7.15 6.62 3gaaA1 TYR 82 HE2 -0.04 0.01 -0.18 -0.04 6.85 6.59 3gaaA1 ALA 83 H -0.20 0.65 0.37 -0.55 8.40 8.68 3gaaA1 ALA 83 HA 0.03 0.20 0.99 -0.75 4.34 4.81 3gaaA1 ALA 83 HB3 -0.06 0.02 0.06 -0.04 1.41 1.39 3gaaA1 ASN 84 H 0.02 0.41 0.29 -0.55 8.53 8.69 3gaaA1 ASN 84 HA 0.02 0.23 0.82 -0.75 4.76 5.07 3gaaA1 ASN 84 HB2 0.03 0.05 0.21 -0.04 2.88 3.12 3gaaA1 ASN 84 HB3 0.01 0.07 0.13 -0.04 2.79 2.96 3gaaA1 ASN 84 HD21 0.04 -0.00 -0.02 -0.04 7.03 7.01 3gaaA1 ASN 84 HD22 0.03 0.13 0.05 -0.04 7.74 7.91 3gaaA1 ASN 85 H 0.07 0.19 0.18 -0.55 8.53 8.42 3gaaA1 ASN 85 HA 0.20 0.18 0.22 -0.75 4.76 4.61 3gaaA1 ASN 85 HB2 0.07 0.07 0.19 -0.04 2.88 3.16 3gaaA1 ASN 85 HB3 0.05 -0.01 0.05 -0.04 2.79 2.84 3gaaA1 ASN 85 HD21 0.01 -0.01 0.03 -0.04 7.03 7.02 3gaaA1 ASN 85 HD22 0.03 0.01 -0.04 -0.04 7.74 7.70 3gaaA1 SER 86 H 0.06 0.01 -0.01 -0.55 8.46 7.98 3gaaA1 SER 86 HA 0.04 0.18 0.61 -0.75 4.49 4.57 3gaaA1 SER 86 HB2 0.05 -0.02 -0.09 -0.04 3.95 3.85 3gaaA1 SER 86 HB3 0.03 0.07 0.10 -0.04 3.93 4.10 3gaaA1 ASN 87 H 0.10 0.23 -0.74 -0.55 8.53 7.57 3gaaA1 ASN 87 HA 0.18 -0.02 0.23 -0.75 4.76 4.39 3gaaA1 ASN 87 HB2 0.03 0.10 -0.07 -0.04 2.88 2.90 3gaaA1 ASN 87 HB3 0.25 0.00 0.24 -0.04 2.79 3.24 3gaaA1 ASN 87 HD21 0.13 -0.04 0.02 -0.04 7.03 7.10 3gaaA1 ASN 87 HD22 0.13 -0.04 0.05 -0.04 7.74 7.84 3gaaA1 THR 88 H 0.08 -0.12 -0.25 -0.55 8.28 7.43 3gaaA1 THR 88 HA 0.07 0.41 0.73 -0.75 4.39 4.85 3gaaA1 THR 88 HB 0.05 0.00 0.03 -0.04 4.32 4.36 3gaaA1 THR 88 HG23 0.05 0.10 -0.05 -0.04 1.22 1.28 3gaaA1 VAL 89 H 0.06 0.02 0.05 -0.55 8.24 7.82 3gaaA1 VAL 89 HA 0.01 0.35 0.93 -0.75 4.13 4.67 3gaaA1 VAL 89 HB 0.02 -0.16 0.09 -0.04 2.12 2.03 3gaaA1 VAL 89 HG13 -0.00 0.02 -0.11 -0.04 0.97 0.84 3gaaA1 VAL 89 HG23 0.02 -0.01 -0.14 -0.04 0.95 0.78 3gaaA1 LEU 90 H 0.02 0.52 0.15 -0.55 8.37 8.51 3gaaA1 LEU 90 HA 0.06 0.32 1.19 -0.75 4.35 5.17 3gaaA1 LEU 90 HB2 0.07 -0.09 -0.06 -0.04 1.64 1.51 3gaaA1 LEU 90 HB3 0.11 0.05 0.02 -0.04 1.64 1.77 3gaaA1 LEU 90 HG 0.01 -0.05 -0.32 -0.04 1.64 1.24 3gaaA1 LEU 90 HD13 0.08 0.01 -0.18 -0.04 0.93 0.80 3gaaA1 LEU 90 HD23 0.14 0.02 -0.16 -0.04 0.89 0.85 3gaaA1 VAL 91 H 0.07 0.60 0.29 -0.55 8.24 8.65 3gaaA1 VAL 91 HA -0.00 0.32 0.93 -0.75 4.13 4.62 3gaaA1 VAL 91 HB 0.01 -0.06 0.02 -0.04 2.12 2.05 3gaaA1 VAL 91 HG13 -0.05 0.01 -0.25 -0.04 0.97 0.64 3gaaA1 VAL 91 HG23 -0.04 -0.01 -0.19 -0.04 0.95 0.67 3gaaA1 ALA 92 H -0.05 0.69 0.33 -0.55 8.40 8.83 3gaaA1 ALA 92 HA -0.00 0.22 1.01 -0.75 4.34 4.81 3gaaA1 ALA 92 HB3 0.06 -0.01 -0.01 -0.04 1.41 1.41 3gaaA1 MET 93 H -0.09 0.72 0.35 -0.55 8.47 8.90 3gaaA1 MET 93 HA -0.52 0.16 0.96 -0.75 4.52 4.37 3gaaA1 MET 93 HB2 -0.20 0.00 0.02 -0.04 2.15 1.94 3gaaA1 MET 93 HB3 -0.16 -0.05 -0.06 -0.04 2.03 1.73 3gaaA1 MET 93 HG2 0.09 0.07 -0.03 -0.04 2.63 2.73 3gaaA1 MET 93 HG3 -0.02 -0.00 -0.14 -0.04 2.56 2.35 3gaaA1 MET 93 HE3 0.03 0.01 -0.15 -0.04 2.10 1.95 3gaaA1 CYS 94 H -0.50 0.60 0.37 -0.55 8.50 8.42 3gaaA1 CYS 94 HA -0.30 0.42 1.17 -0.75 4.58 5.11 3gaaA1 CYS 94 HB2 -1.22 -0.02 -0.06 -0.04 2.97 1.63 3gaaA1 CYS 94 HB3 -0.07 -0.15 0.22 -0.04 2.97 2.93 3gaaA1 GLU 95 H -0.08 0.71 0.32 -0.55 8.60 9.00 3gaaA1 GLU 95 HA -0.07 0.04 0.36 -0.75 4.29 3.86 3gaaA1 GLU 95 HB2 -0.03 0.04 0.09 -0.04 2.09 2.14 3gaaA1 GLU 95 HB3 -0.04 -0.04 0.13 -0.04 1.99 2.00 3gaaA1 GLU 95 HG2 -0.05 -0.07 -0.09 -0.04 2.34 2.09 3gaaA1 GLU 95 HG3 -0.02 0.15 0.02 -0.04 2.34 2.45 3gaaA1 VAL 96 H -0.08 0.17 -0.21 -0.55 8.24 7.58 3gaaA1 VAL 96 HA -0.22 0.21 0.87 -0.75 4.13 4.25 3gaaA1 VAL 96 HB -0.58 0.07 0.08 -0.04 2.12 1.64 3gaaA1 VAL 96 HG13 -0.14 -0.01 -0.22 -0.04 0.97 0.56 3gaaA1 VAL 96 HG23 -0.12 0.01 -0.08 -0.04 0.95 0.72 3gaaA1 PRO 97 HA -0.00 -0.04 0.34 -0.51 4.44 4.22 3gaaA1 PRO 97 HB2 0.05 -0.05 -0.04 -0.04 2.28 2.19 3gaaA1 PRO 97 HB3 0.01 0.37 0.19 -0.04 2.02 2.56 3gaaA1 PRO 97 HG2 0.10 -0.01 0.10 -0.04 2.03 2.17 3gaaA1 PRO 97 HG3 0.06 0.07 0.11 -0.04 2.03 2.24 3gaaA1 PRO 97 HD2 -0.87 0.08 0.22 -0.04 3.68 3.07 3gaaA1 PRO 97 HD3 -0.21 0.16 0.24 -0.04 3.65 3.80 3gaaA1 ILE 98 H 0.03 0.05 0.18 -0.55 8.25 7.97 3gaaA1 ILE 98 HA 0.10 0.20 0.82 -0.75 4.18 4.54 3gaaA1 ILE 98 HB 0.02 -0.14 0.13 -0.04 1.89 1.86 3gaaA1 ILE 98 HG12 0.15 0.08 0.02 -0.04 1.49 1.70 3gaaA1 ILE 98 HG13 0.09 0.10 -0.07 -0.04 1.21 1.29 3gaaA1 ILE 98 HG23 0.10 0.08 -0.19 -0.04 0.93 0.88 3gaaA1 ILE 98 HD13 0.11 -0.03 -0.01 -0.04 0.88 0.91 3gaaA1 SER 99 H 0.15 0.25 0.15 -0.55 8.46 8.46 3gaaA1 SER 99 HA 0.04 0.07 0.48 -0.75 4.49 4.33 3gaaA1 SER 99 HB2 0.09 0.13 0.12 -0.04 3.95 4.24 3gaaA1 SER 99 HB3 0.20 0.09 0.13 -0.04 3.93 4.31 3gaaA1 SER 100 H -0.03 0.19 0.21 -0.55 8.46 8.29 3gaaA1 SER 100 HA -0.03 0.06 0.34 -0.75 4.49 4.11 3gaaA1 SER 100 HB2 -0.03 -0.03 0.13 -0.04 3.95 3.99 3gaaA1 SER 100 HB3 -0.02 0.05 0.18 -0.04 3.93 4.10 3gaaA1 ALA 101 H -0.17 0.10 -0.13 -0.55 8.40 7.64 3gaaA1 ALA 101 HA -0.18 0.09 0.53 -0.75 4.34 4.03 3gaaA1 ALA 101 HB3 -0.44 0.03 0.03 -0.04 1.41 0.99 3gaaA1 HIS 102 H -0.16 0.44 -0.56 -0.55 8.41 7.58 3gaaA1 HIS 102 HA -0.06 0.15 0.84 -0.75 4.63 4.80 3gaaA1 HIS 102 HB2 -0.00 0.14 0.01 -0.04 3.26 3.38 3gaaA1 HIS 102 HB3 -0.06 -0.11 0.13 -0.04 3.20 3.11 3gaaA1 HIS 102 HD2 -0.42 0.06 -0.13 -0.04 6.97 6.44 3gaaA1 HIS 102 HE1 0.06 0.05 -0.06 -0.04 7.75 7.75 3gaaA1 ILE 103 H -0.00 0.35 -0.07 -0.55 8.25 7.98 3gaaA1 ILE 103 HA -0.01 0.03 0.40 -0.75 4.18 3.84 3gaaA1 ILE 103 HB 0.01 0.08 0.11 -0.04 1.89 2.06 3gaaA1 ILE 103 HG12 -0.06 -0.10 -0.20 -0.04 1.49 1.09 3gaaA1 ILE 103 HG13 -0.02 0.07 0.01 -0.04 1.21 1.23 3gaaA1 ILE 103 HG23 -0.03 0.02 -0.19 -0.04 0.93 0.69 3gaaA1 ILE 103 HD13 -0.02 0.05 0.03 -0.04 0.88 0.90 3gaaA1 TYR 104 H 0.14 0.17 -0.20 -0.55 8.29 7.84 3gaaA1 TYR 104 HA -0.01 0.05 0.20 -0.75 4.56 4.05 3gaaA1 TYR 104 HB2 -0.01 0.01 0.05 -0.04 3.06 3.07 3gaaA1 TYR 104 HB3 -0.00 0.01 0.01 -0.04 2.98 2.96 3gaaA1 TYR 104 HD2 0.00 -0.02 -0.17 -0.04 7.15 6.92 3gaaA1 TYR 104 HE2 0.01 0.03 -0.06 -0.04 6.85 6.78 3gaaA1 GLU 105 H 0.16 0.11 -0.20 -0.55 8.60 8.12 3gaaA1 GLU 105 HA 0.03 0.12 0.56 -0.75 4.29 4.25 3gaaA1 GLU 105 HB2 0.09 0.03 0.06 -0.04 2.09 2.23 3gaaA1 GLU 105 HB3 0.15 0.01 0.06 -0.04 1.99 2.17 3gaaA1 GLU 105 HG2 0.05 0.01 0.06 -0.04 2.34 2.42 3gaaA1 GLU 105 HG3 0.09 0.01 -0.00 -0.04 2.34 2.40 3gaaA1 ILE 106 H 0.06 0.48 -0.02 -0.55 8.25 8.22 3gaaA1 ILE 106 HA -0.00 0.01 0.36 -0.75 4.18 3.79 3gaaA1 ILE 106 HB 0.03 0.06 0.08 -0.04 1.89 2.01 3gaaA1 ILE 106 HG12 0.10 0.11 0.04 -0.04 1.49 1.70 3gaaA1 ILE 106 HG13 0.12 0.01 -0.07 -0.04 1.21 1.23 3gaaA1 ILE 106 HG23 0.12 -0.01 -0.13 -0.04 0.93 0.87 3gaaA1 ILE 106 HD13 0.05 -0.03 -0.17 -0.04 0.88 0.69 3gaaA1 SER 107 H -0.07 0.79 -0.13 -0.55 8.46 8.50 3gaaA1 SER 107 HA -0.05 -0.04 0.21 -0.75 4.49 3.86 3gaaA1 SER 107 HB2 -0.20 0.10 -0.11 -0.04 3.95 3.71 3gaaA1 SER 107 HB3 -0.10 -0.02 -0.32 -0.04 3.93 3.45 3gaaA1 ASN 108 H -0.19 0.44 -0.33 -0.55 8.53 7.91 3gaaA1 ASN 108 HA -0.14 0.05 0.52 -0.75 4.76 4.44 3gaaA1 ASN 108 HB2 -0.54 0.06 0.12 -0.04 2.88 2.48 3gaaA1 ASN 108 HB3 -0.16 0.06 0.16 -0.04 2.79 2.81 3gaaA1 ASN 108 HD21 -0.04 0.01 -0.02 -0.04 7.03 6.95 3gaaA1 ASN 108 HD22 -0.18 -0.01 0.01 -0.04 7.74 7.51 3gaaA1 THR 109 H -0.05 0.60 -0.00 -0.55 8.28 8.28 3gaaA1 THR 109 HA 0.00 0.04 0.57 -0.75 4.39 4.25 3gaaA1 THR 109 HB -0.06 0.07 0.17 -0.04 4.32 4.45 3gaaA1 THR 109 HG23 -0.07 -0.00 -0.10 -0.04 1.22 1.00 3gaaA1 LEU 110 H -0.03 0.55 -0.08 -0.55 8.37 8.27 3gaaA1 LEU 110 HA 0.00 0.00 0.36 -0.75 4.35 3.96 3gaaA1 LEU 110 HB2 0.06 0.02 0.04 -0.04 1.64 1.72 3gaaA1 LEU 110 HB3 0.07 0.10 0.03 -0.04 1.64 1.80 3gaaA1 LEU 110 HG 0.15 0.00 -0.23 -0.04 1.64 1.52 3gaaA1 LEU 110 HD13 0.05 -0.01 -0.08 -0.04 0.93 0.85 3gaaA1 LEU 110 HD23 0.34 -0.01 -0.13 -0.04 0.89 1.04 3gaaA1 MET 111 H 0.01 0.56 -0.25 -0.55 8.47 8.25 3gaaA1 MET 111 HA 0.08 0.00 0.34 -0.75 4.52 4.19 3gaaA1 MET 111 HB2 -0.02 0.10 0.11 -0.04 2.15 2.30 3gaaA1 MET 111 HB3 0.01 0.01 -0.01 -0.04 2.03 2.00 3gaaA1 MET 111 HG2 0.02 0.02 -0.00 -0.04 2.63 2.63 3gaaA1 MET 111 HG3 -0.00 -0.03 -0.02 -0.04 2.56 2.46 3gaaA1 MET 111 HE3 0.02 0.01 -0.14 -0.04 2.10 1.95 3gaaA1 ASN 112 H 0.04 0.45 -0.32 -0.55 8.53 8.16 3gaaA1 ASN 112 HA 0.03 0.06 0.58 -0.75 4.76 4.67 3gaaA1 ASN 112 HB2 0.06 0.15 0.22 -0.04 2.88 3.27 3gaaA1 ASN 112 HB3 0.05 -0.05 -0.02 -0.04 2.79 2.73 3gaaA1 ASN 112 HD21 0.01 -0.07 -0.02 -0.04 7.03 6.90 3gaaA1 ASN 112 HD22 0.02 -0.03 -0.00 -0.04 7.74 7.69 3gaaA1 TRP 113 H 0.25 0.47 -0.09 -0.55 7.97 8.06 3gaaA1 TRP 113 HA -0.03 0.05 0.41 -0.75 4.62 4.29 3gaaA1 TRP 113 HB2 -0.04 0.00 0.07 -0.04 3.23 3.22 3gaaA1 TRP 113 HB3 -0.04 0.09 0.09 -0.04 3.23 3.33 3gaaA1 TRP 113 HD1 -0.02 -0.01 -0.02 -0.04 7.22 7.13 3gaaA1 TRP 113 HE1 0.00 0.01 -0.05 -0.04 10.20 10.12 3gaaA1 TRP 113 HE3 -0.07 0.05 -0.38 -0.04 7.59 7.16 3gaaA1 TRP 113 HZ2 0.03 0.06 -0.14 -0.04 7.44 7.35 3gaaA1 TRP 113 HZ3 -0.15 -0.02 -0.19 -0.04 7.13 6.74 3gaaA1 TRP 113 HH2 -0.16 0.02 -0.18 -0.04 7.19 6.83 3gaaA1 ILE 114 H 0.28 0.53 -0.15 -0.55 8.25 8.36 3gaaA1 ILE 114 HA 0.04 0.02 0.31 -0.75 4.18 3.80 3gaaA1 ILE 114 HB 0.13 0.06 0.01 -0.04 1.89 2.05 3gaaA1 ILE 114 HG12 0.37 -0.03 -0.12 -0.04 1.49 1.66 3gaaA1 ILE 114 HG13 0.47 0.05 -0.06 -0.04 1.21 1.63 3gaaA1 ILE 114 HG23 0.05 0.00 -0.24 -0.04 0.93 0.70 3gaaA1 ILE 114 HD13 0.15 -0.03 -0.20 -0.04 0.88 0.76 3gaaA1 ASP 115 H 0.02 0.49 -0.28 -0.55 8.40 8.08 3gaaA1 ASP 115 HA -0.04 0.07 0.37 -0.75 4.63 4.28 3gaaA1 ASP 115 HB2 -0.00 0.22 0.19 -0.04 2.71 3.07 3gaaA1 ASP 115 HB3 -0.02 0.00 0.09 -0.04 2.70 2.73 3gaaA1 GLN 116 H -0.12 0.35 -0.41 -0.55 8.47 7.74 3gaaA1 GLN 116 HA -0.11 0.08 0.37 -0.75 4.36 3.95 3gaaA1 GLN 116 HB2 -0.13 0.21 0.16 -0.04 2.15 2.35 3gaaA1 GLN 116 HB3 -0.22 -0.07 -0.06 -0.04 2.02 1.62 3gaaA1 GLN 116 HG2 -0.07 -0.06 0.04 -0.04 2.40 2.28 3gaaA1 GLN 116 HG3 -0.08 -0.00 0.10 -0.04 2.39 2.38 3gaaA1 GLN 116 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 3gaaA1 GLN 116 HE22 -0.02 -0.03 0.03 -0.04 7.69 7.62 3gaaA1 VAL 117 H -0.47 0.46 -0.17 -0.55 8.24 7.50 3gaaA1 VAL 117 HA -0.34 0.00 0.33 -0.75 4.13 3.36 3gaaA1 VAL 117 HB -0.79 0.08 0.08 -0.04 2.12 1.44 3gaaA1 VAL 117 HG13 -0.79 -0.02 -0.20 -0.04 0.97 -0.08 3gaaA1 VAL 117 HG23 -1.74 -0.01 -0.10 -0.04 0.95 -0.95 3gaaA1 GLY 118 H -0.16 0.32 -0.53 -0.55 8.43 7.52 3gaaA1 GLY 118 HA2 -0.06 0.06 0.23 -0.51 4.01 3.73 3gaaA1 GLY 118 HA3 -0.06 0.08 0.51 -0.51 4.01 4.03 3gaaA1 ALA 119 H -0.11 0.22 -0.10 -0.55 8.40 7.86 3gaaA1 ALA 119 HA -0.05 0.15 0.10 -0.75 4.34 3.78 3gaaA1 ALA 119 HB3 -0.04 -0.05 -0.10 -0.04 1.41 1.18 3gaaA1 SER 120 H -0.01 0.51 0.13 -0.55 8.46 8.54 3gaaA1 SER 120 HA 0.00 0.12 0.68 -0.75 4.49 4.54 3gaaA1 SER 120 HB2 0.04 -0.12 0.03 -0.04 3.95 3.86 3gaaA1 SER 120 HB3 0.02 0.02 0.11 -0.04 3.93 4.04 3gaaA1 GLU 121 H -0.03 0.21 0.22 -0.55 8.60 8.46 3gaaA1 GLU 121 HA 0.01 0.37 0.95 -0.75 4.29 4.86 3gaaA1 GLU 121 HB2 -0.18 -0.09 -0.04 -0.04 2.09 1.74 3gaaA1 GLU 121 HB3 0.06 -0.01 -0.07 -0.04 1.99 1.93 3gaaA1 GLU 121 HG2 0.07 -0.04 -0.63 -0.04 2.34 1.69 3gaaA1 GLU 121 HG3 0.13 0.02 -0.08 -0.04 2.34 2.37 3gaaA1 ILE 122 H -0.00 0.60 0.35 -0.55 8.25 8.65 3gaaA1 ILE 122 HA -0.03 0.24 1.04 -0.75 4.18 4.68 3gaaA1 ILE 122 HB 0.02 -0.05 0.10 -0.04 1.89 1.92 3gaaA1 ILE 122 HG12 0.03 -0.01 -0.18 -0.04 1.49 1.29 3gaaA1 ILE 122 HG13 0.01 -0.01 -0.37 -0.04 1.21 0.80 3gaaA1 ILE 122 HG23 0.05 -0.02 -0.21 -0.04 0.93 0.71 3gaaA1 ILE 122 HD13 0.03 -0.00 -0.18 -0.04 0.88 0.69 3gaaA1 VAL 123 H -0.03 0.80 0.42 -0.55 8.24 8.87 3gaaA1 VAL 123 HA -0.04 0.27 1.04 -0.75 4.13 4.65 3gaaA1 VAL 123 HB -0.01 -0.07 0.10 -0.04 2.12 2.09 3gaaA1 VAL 123 HG13 0.04 -0.02 -0.21 -0.04 0.97 0.74 3gaaA1 VAL 123 HG23 -0.13 0.02 -0.25 -0.04 0.95 0.54 3gaaA1 ILE 124 H -0.01 0.60 0.46 -0.55 8.25 8.75 3gaaA1 ILE 124 HA 0.07 0.15 1.15 -0.75 4.18 4.80 3gaaA1 ILE 124 HB 0.06 -0.02 0.17 -0.04 1.89 2.05 3gaaA1 ILE 124 HG12 0.19 -0.06 -0.09 -0.04 1.49 1.49 3gaaA1 ILE 124 HG13 0.09 0.04 -0.36 -0.04 1.21 0.94 3gaaA1 ILE 124 HG23 0.17 -0.03 -0.17 -0.04 0.93 0.86 3gaaA1 ILE 124 HD13 0.05 0.00 -0.09 -0.04 0.88 0.80 3gaaA1 MET 125 H 0.05 0.64 0.39 -0.55 8.47 8.99 3gaaA1 MET 125 HA 0.11 0.14 0.69 -0.75 4.52 4.70 3gaaA1 MET 125 HB2 -0.00 0.17 0.30 -0.04 2.15 2.58 3gaaA1 MET 125 HB3 0.03 -0.07 0.00 -0.04 2.03 1.96 3gaaA1 MET 125 HG2 0.09 0.01 -0.07 -0.04 2.63 2.63 3gaaA1 MET 125 HG3 0.08 -0.03 -0.16 -0.04 2.56 2.41 3gaaA1 MET 125 HE3 0.05 0.01 -0.15 -0.04 2.10 1.96 3gaaA1 GLU 126 H 0.10 0.73 0.41 -0.55 8.60 9.29 3gaaA1 GLU 126 HA 0.05 -0.10 0.38 -0.75 4.29 3.87 3gaaA1 GLU 126 HB2 0.06 -0.02 0.21 -0.04 2.09 2.30 3gaaA1 GLU 126 HB3 0.08 0.07 0.07 -0.04 1.99 2.17 3gaaA1 GLU 126 HG2 0.09 0.19 -0.19 -0.04 2.34 2.38 3gaaA1 GLU 126 HG3 0.07 -0.01 -0.16 -0.04 2.34 2.20 3gaaA1 GLY 127 H 0.04 0.03 0.19 -0.55 8.43 8.15 3gaaA1 GLY 127 HA2 0.05 0.30 0.97 -0.51 4.01 4.83 3gaaA1 GLY 127 HA3 0.03 -0.07 0.36 -0.51 4.01 3.83 3gaaA1 SER 128 H 0.06 0.60 0.22 -0.55 8.46 8.78 3gaaA1 SER 128 HA 0.03 0.13 0.83 -0.75 4.49 4.73 3gaaA1 SER 128 HB2 0.01 0.11 0.01 -0.04 3.95 4.03 3gaaA1 SER 128 HB3 0.03 -0.02 -0.06 -0.04 3.93 3.83 3gaaA1 PRO 129 HA 0.02 0.22 0.49 -0.51 4.44 4.66 3gaaA1 PRO 129 HB2 0.01 0.04 0.10 -0.04 2.28 2.38 3gaaA1 PRO 129 HB3 0.01 0.06 0.10 -0.04 2.02 2.16 3gaaA1 PRO 129 HG2 0.01 0.06 0.09 -0.04 2.03 2.15 3gaaA1 PRO 129 HG3 0.02 -0.04 0.01 -0.04 2.03 1.97 3gaaA1 PRO 129 HD2 0.01 0.14 0.23 -0.04 3.68 4.01 3gaaA1 PRO 129 HD3 0.02 0.07 0.24 -0.04 3.65 3.93 3gaaA1 ALA 130 H 0.01 0.59 0.32 -0.55 8.40 8.78 3gaaA1 ALA 130 HA 0.01 0.18 0.59 -0.75 4.34 4.37 3gaaA1 ALA 130 HB3 0.02 -0.02 -0.13 -0.04 1.41 1.24 3gaaA1 ASN 131 H 0.01 0.28 0.01 -0.55 8.53 8.28 3gaaA1 ASN 131 HA 0.01 -0.11 0.20 -0.75 4.76 4.10 3gaaA1 ASN 131 HB2 0.00 0.04 0.10 -0.04 2.88 2.99 3gaaA1 ASN 131 HB3 0.01 0.00 0.34 -0.04 2.79 3.09 3gaaA1 ASN 131 HD21 0.00 0.03 0.01 -0.04 7.03 7.03 3gaaA1 ASN 131 HD22 0.00 0.00 0.04 -0.04 7.74 7.75 3gaaA1 GLY 132 H 0.00 0.16 0.01 -0.55 8.43 8.06 3gaaA1 GLY 132 HA2 0.00 0.09 0.44 -0.51 4.01 4.02 3gaaA1 GLY 132 HA3 0.00 0.06 0.31 -0.51 4.01 3.88 3gaaA1 ILE 133 H -0.01 0.22 0.01 -0.55 8.25 7.93 3gaaA1 ILE 133 HA 0.01 0.05 0.23 -0.75 4.18 3.71 3gaaA1 ILE 133 HB -0.00 -0.02 -0.08 -0.04 1.89 1.75 3gaaA1 ILE 133 HG12 0.02 0.13 -0.37 -0.04 1.49 1.22 3gaaA1 ILE 133 HG13 0.02 0.08 -0.18 -0.04 1.21 1.09 3gaaA1 ILE 133 HG23 0.01 0.06 -0.31 -0.04 0.93 0.64 3gaaA1 ILE 133 HD13 0.01 -0.04 -0.40 -0.04 0.88 0.40 3gaaA1 PRO 134 HA -0.00 -0.06 0.26 -0.51 4.44 4.13 3gaaA1 PRO 134 HB2 0.00 0.12 0.16 -0.04 2.28 2.52 3gaaA1 PRO 134 HB3 0.00 0.01 0.10 -0.04 2.02 2.10 3gaaA1 PRO 134 HG2 0.01 0.07 0.09 -0.04 2.03 2.17 3gaaA1 PRO 134 HG3 0.01 0.04 0.11 -0.04 2.03 2.14 3gaaA1 PRO 134 HD2 0.01 0.11 0.11 -0.04 3.68 3.87 3gaaA1 PRO 134 HD3 0.01 0.08 0.18 -0.04 3.65 3.88 3gaaA1 GLU 135 H -0.01 0.03 0.11 -0.55 8.60 8.18 3gaaA1 GLU 135 HA -0.02 0.11 0.14 -0.75 4.29 3.77 3gaaA1 GLU 135 HB2 -0.01 -0.04 0.13 -0.04 2.09 2.12 3gaaA1 GLU 135 HB3 -0.01 -0.00 0.01 -0.04 1.99 1.95 3gaaA1 GLU 135 HG2 -0.02 0.03 0.11 -0.04 2.34 2.42 3gaaA1 GLU 135 HG3 -0.02 -0.04 0.07 -0.04 2.34 2.32 3gaaA1 GLU 136 H -0.01 -0.04 -0.26 -0.55 8.60 7.74 3gaaA1 GLU 136 HA -0.03 0.04 0.74 -0.75 4.29 4.29 3gaaA1 GLU 136 HB2 -0.01 0.00 0.17 -0.04 2.09 2.22 3gaaA1 GLU 136 HB3 -0.02 0.02 0.06 -0.04 1.99 2.01 3gaaA1 GLU 136 HG2 -0.01 -0.05 0.01 -0.04 2.34 2.25 3gaaA1 GLU 136 HG3 -0.01 0.02 0.02 -0.04 2.34 2.33 3gaaA1 ARG 137 H -0.04 0.25 -0.00 -0.55 8.46 8.11 3gaaA1 ARG 137 HA -0.02 0.21 0.90 -0.75 4.34 4.67 3gaaA1 ARG 137 HB2 -0.02 -0.04 -0.15 -0.04 1.90 1.65 3gaaA1 ARG 137 HB3 -0.04 -0.02 0.04 -0.04 1.80 1.74 3gaaA1 ARG 137 HG2 -0.06 -0.05 -0.20 -0.04 1.67 1.32 3gaaA1 ARG 137 HG3 -0.03 0.16 -0.18 -0.04 1.67 1.58 3gaaA1 ARG 137 HD2 -0.02 -0.05 -0.08 -0.04 3.22 3.02 3gaaA1 ARG 137 HD3 -0.00 0.08 -0.04 -0.04 3.22 3.22 3gaaA1 PRO 138 HA -0.20 0.12 0.55 -0.51 4.44 4.40 3gaaA1 PRO 138 HB2 -0.71 0.06 -0.05 -0.04 2.28 1.54 3gaaA1 PRO 138 HB3 -0.19 0.04 0.04 -0.04 2.02 1.86 3gaaA1 PRO 138 HG2 -0.01 -0.03 0.02 -0.04 2.03 1.98 3gaaA1 PRO 138 HG3 0.05 0.03 0.03 -0.04 2.03 2.10 3gaaA1 PRO 138 HD2 0.01 0.02 0.20 -0.04 3.68 3.86 3gaaA1 PRO 138 HD3 -0.01 0.30 0.15 -0.04 3.65 4.05 3gaaA1 VAL 139 H -0.31 0.21 0.20 -0.55 8.24 7.80 3gaaA1 VAL 139 HA -0.20 0.26 1.09 -0.75 4.13 4.53 3gaaA1 VAL 139 HB -0.24 -0.01 0.08 -0.04 2.12 1.91 3gaaA1 VAL 139 HG13 -0.15 0.01 -0.08 -0.04 0.97 0.70 3gaaA1 VAL 139 HG23 -0.18 0.02 -0.15 -0.04 0.95 0.60 3gaaA1 PHE 140 H 0.09 0.73 0.35 -0.55 8.34 8.96 3gaaA1 PHE 140 HA 0.07 0.53 1.05 -0.75 4.62 5.53 3gaaA1 PHE 140 HB2 0.06 -0.13 -0.02 -0.04 3.15 3.02 3gaaA1 PHE 140 HB3 0.06 -0.05 -0.07 -0.04 3.06 2.96 3gaaA1 PHE 140 HD2 0.04 0.09 -0.37 -0.04 7.28 7.00 3gaaA1 PHE 140 HE2 0.02 0.00 -0.12 -0.04 7.38 7.24 3gaaA1 PHE 140 HZ 0.01 -0.01 -0.08 -0.04 7.32 7.20 3gaaA1 ALA 141 H 0.30 0.50 0.33 -0.55 8.40 8.98 3gaaA1 ALA 141 HA 0.21 0.32 0.96 -0.75 4.34 5.07 3gaaA1 ALA 141 HB3 0.33 0.01 -0.15 -0.04 1.41 1.56 3gaaA1 VAL 142 H 0.07 0.39 0.21 -0.55 8.24 8.36 3gaaA1 VAL 142 HA 0.07 0.19 0.75 -0.75 4.13 4.40 3gaaA1 VAL 142 HB 0.04 0.08 0.12 -0.04 2.12 2.33 3gaaA1 VAL 142 HG13 0.05 -0.02 -0.10 -0.04 0.97 0.86 3gaaA1 VAL 142 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.82 3gaaA1 ALA 143 H 0.06 0.32 0.08 -0.55 8.40 8.30 3gaaA1 ALA 143 HA 0.01 0.22 0.51 -0.75 4.34 4.32 3gaaA1 ALA 143 HB3 0.01 -0.00 0.02 -0.04 1.41 1.39 3gaaA1 GLU 144 H -0.03 0.17 0.17 -0.55 8.60 8.36 3gaaA1 GLU 144 HA -0.01 0.18 0.80 -0.75 4.29 4.50 3gaaA1 GLU 144 HB2 -0.04 -0.03 0.12 -0.04 2.09 2.10 3gaaA1 GLU 144 HB3 -0.02 -0.00 0.11 -0.04 1.99 2.03 3gaaA1 GLU 144 HG2 -0.01 0.03 0.06 -0.04 2.34 2.39 3gaaA1 GLU 144 HG3 -0.01 0.01 0.06 -0.04 2.34 2.35 3gaaA1 LYS 145 H -0.02 0.18 0.17 -0.55 8.42 8.19 3gaaA1 LYS 145 HA -0.02 0.06 0.19 -0.75 4.32 3.80 3gaaA1 LYS 145 HB2 -0.02 0.00 0.19 -0.04 1.87 2.00 3gaaA1 LYS 145 HB3 -0.02 0.04 -0.02 -0.04 1.79 1.75 3gaaA1 LYS 145 HG2 -0.00 0.01 0.05 -0.04 1.46 1.48 3gaaA1 LYS 145 HG3 -0.00 0.01 0.09 -0.04 1.46 1.51 3gaaA1 LYS 145 HD2 -0.00 0.01 0.03 -0.04 1.69 1.68 3gaaA1 LYS 145 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 3gaaA1 LYS 145 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 3gaaA1 LYS 145 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 3gaaA1 PRO 146 HA -0.05 0.08 0.42 -0.51 4.44 4.37 3gaaA1 PRO 146 HB2 -0.06 0.05 0.00 -0.04 2.28 2.23 3gaaA1 PRO 146 HB3 -0.04 0.07 0.08 -0.04 2.02 2.08 3gaaA1 PRO 146 HG2 -0.03 0.09 0.03 -0.04 2.03 2.08 3gaaA1 PRO 146 HG3 -0.03 0.06 0.06 -0.04 2.03 2.08 3gaaA1 PRO 146 HD2 -0.04 0.02 -0.18 -0.04 3.68 3.43 3gaaA1 PRO 146 HD3 -0.03 0.08 0.13 -0.04 3.65 3.80 3gaaA1 LYS 147 H -0.13 0.12 -0.20 -0.55 8.42 7.66 3gaaA1 LYS 147 HA -0.38 0.08 0.60 -0.75 4.32 3.87 3gaaA1 LYS 147 HB2 -0.21 0.00 0.15 -0.04 1.87 1.77 3gaaA1 LYS 147 HB3 -0.65 0.00 -0.04 -0.04 1.79 1.06 3gaaA1 LYS 147 HG2 -0.16 -0.01 -0.00 -0.04 1.46 1.24 3gaaA1 LYS 147 HG3 -0.11 -0.02 0.01 -0.04 1.46 1.30 3gaaA1 LYS 147 HD2 -0.24 -0.01 -0.05 -0.04 1.69 1.35 3gaaA1 LYS 147 HD3 -0.45 0.00 0.02 -0.04 1.68 1.22 3gaaA1 LYS 147 HE2 -0.05 0.01 -0.03 -0.04 2.99 2.88 3gaaA1 LYS 147 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.92 3gaaA1 LEU 148 H -0.15 0.64 -0.14 -0.55 8.37 8.18 3gaaA1 LEU 148 HA 0.01 -0.01 0.18 -0.75 4.35 3.78 3gaaA1 LEU 148 HB2 -0.02 0.02 -0.07 -0.04 1.64 1.52 3gaaA1 LEU 148 HB3 0.03 0.01 -0.14 -0.04 1.64 1.51 3gaaA1 LEU 148 HG 0.02 -0.04 -0.28 -0.04 1.64 1.30 3gaaA1 LEU 148 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.86 3gaaA1 LEU 148 HD23 0.14 0.01 -0.09 -0.04 0.89 0.91 3gaaA1 ASP 149 H -0.07 0.50 -0.44 -0.55 8.40 7.84 3gaaA1 ASP 149 HA 0.01 0.03 0.48 -0.75 4.63 4.39 3gaaA1 ASP 149 HB2 -0.04 0.13 0.13 -0.04 2.71 2.90 3gaaA1 ASP 149 HB3 -0.01 -0.04 -0.01 -0.04 2.70 2.60 3gaaA1 LYS 150 H -0.10 0.45 0.04 -0.55 8.42 8.26 3gaaA1 LYS 150 HA 0.01 0.00 0.58 -0.75 4.32 4.16 3gaaA1 LYS 150 HB2 -0.19 0.08 0.24 -0.04 1.87 1.95 3gaaA1 LYS 150 HB3 0.01 -0.00 0.04 -0.04 1.79 1.80 3gaaA1 LYS 150 HG2 -0.04 -0.06 0.09 -0.04 1.46 1.41 3gaaA1 LYS 150 HG3 -0.10 0.20 0.16 -0.04 1.46 1.68 3gaaA1 LYS 150 HD2 -0.06 0.04 0.03 -0.04 1.69 1.66 3gaaA1 LYS 150 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.62 3gaaA1 LYS 150 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.90 3gaaA1 LYS 150 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.84 3gaaA1 PHE 151 H -0.09 0.65 -0.07 -0.55 8.34 8.28 3gaaA1 PHE 151 HA 0.02 0.01 0.26 -0.75 4.62 4.15 3gaaA1 PHE 151 HB2 0.06 0.11 -0.05 -0.04 3.15 3.23 3gaaA1 PHE 151 HB3 0.09 -0.04 -0.07 -0.04 3.06 3.00 3gaaA1 PHE 151 HD2 0.07 -0.03 -0.17 -0.04 7.28 7.12 3gaaA1 PHE 151 HE2 -0.06 0.01 -0.10 -0.04 7.38 7.19 3gaaA1 PHE 151 HZ 0.07 -0.01 -0.11 -0.04 7.32 7.23 3gaaA1 LYS 152 H 0.12 0.25 -0.75 -0.55 8.42 7.48 3gaaA1 LYS 152 HA 0.09 0.26 0.50 -0.75 4.32 4.42 3gaaA1 LYS 152 HB2 0.07 0.20 0.18 -0.04 1.87 2.27 3gaaA1 LYS 152 HB3 0.05 0.04 0.11 -0.04 1.79 1.94 3gaaA1 LYS 152 HG2 0.04 -0.06 -0.06 -0.04 1.46 1.33 3gaaA1 LYS 152 HG3 0.05 0.01 0.05 -0.04 1.46 1.54 3gaaA1 LYS 152 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.63 3gaaA1 LYS 152 HD3 0.04 -0.07 -0.00 -0.04 1.68 1.61 3gaaA1 LYS 152 HE2 0.08 -0.05 0.04 -0.04 2.99 3.03 3gaaA1 LYS 152 HE3 0.08 0.25 -0.00 -0.04 2.99 3.28 3gaaA1 LYS 153 H 0.05 0.41 0.06 -0.55 8.42 8.39 3gaaA1 LYS 153 HA 0.02 0.02 0.61 -0.75 4.32 4.21 3gaaA1 LYS 153 HB2 0.03 0.14 0.10 -0.04 1.87 2.11 3gaaA1 LYS 153 HB3 0.02 -0.06 0.12 -0.04 1.79 1.82 3gaaA1 LYS 153 HG2 0.01 -0.07 0.08 -0.04 1.46 1.44 3gaaA1 LYS 153 HG3 0.02 0.06 0.15 -0.04 1.46 1.65 3gaaA1 LYS 153 HD2 0.02 0.03 0.09 -0.04 1.69 1.78 3gaaA1 LYS 153 HD3 0.01 -0.07 0.04 -0.04 1.68 1.61 3gaaA1 LYS 153 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.87 3gaaA1 LYS 153 HE3 0.01 0.32 -0.09 -0.04 2.99 3.19 3gaaA1 ALA 154 H 0.07 0.21 -0.78 -0.55 8.40 7.35 3gaaA1 ALA 154 HA 0.00 0.10 0.58 -0.75 4.34 4.27 3gaaA1 ALA 154 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 3gaaA1 GLY 155 H 0.01 0.40 -0.45 -0.55 8.43 7.85 3gaaA1 GLY 155 HA2 -0.02 -0.01 0.27 -0.51 4.01 3.74 3gaaA1 GLY 155 HA3 -0.05 0.07 0.62 -0.51 4.01 4.14 3gaaA1 ILE 156 H -0.01 0.34 -0.18 -0.55 8.25 7.85 3gaaA1 ILE 156 HA -0.12 0.09 0.58 -0.75 4.18 3.98 3gaaA1 ILE 156 HB 0.07 0.02 -0.00 -0.04 1.89 1.94 3gaaA1 ILE 156 HG12 -0.23 -0.04 -0.08 -0.04 1.49 1.10 3gaaA1 ILE 156 HG13 -0.13 0.07 -0.10 -0.04 1.21 1.01 3gaaA1 ILE 156 HG23 0.05 -0.01 -0.33 -0.04 0.93 0.59 3gaaA1 ILE 156 HD13 -0.50 -0.03 -0.06 -0.04 0.88 0.25 3gaaA1 GLN 157 H -0.13 0.35 0.32 -0.55 8.47 8.47 3gaaA1 GLN 157 HA 0.11 0.22 0.88 -0.75 4.36 4.82 3gaaA1 GLN 157 HB2 0.26 0.04 0.02 -0.04 2.15 2.43 3gaaA1 GLN 157 HB3 0.09 -0.01 0.06 -0.04 2.02 2.12 3gaaA1 GLN 157 HG2 -0.09 0.15 0.05 -0.04 2.40 2.48 3gaaA1 GLN 157 HG3 -0.34 0.00 0.06 -0.04 2.39 2.07 3gaaA1 GLN 157 HE21 0.11 -0.05 -0.02 -0.04 6.97 6.98 3gaaA1 GLN 157 HE22 -0.17 -0.02 -0.02 -0.04 7.69 7.44 3gaaA1 PRO 158 HA 0.18 0.17 0.60 -0.51 4.44 4.88 3gaaA1 PRO 158 HB2 0.09 0.01 0.08 -0.04 2.28 2.42 3gaaA1 PRO 158 HB3 0.09 0.02 0.11 -0.04 2.02 2.20 3gaaA1 PRO 158 HG2 0.08 0.00 0.07 -0.04 2.03 2.14 3gaaA1 PRO 158 HG3 0.10 0.06 0.04 -0.04 2.03 2.19 3gaaA1 PRO 158 HD2 0.13 0.07 0.20 -0.04 3.68 4.04 3gaaA1 PRO 158 HD3 0.12 0.22 0.22 -0.04 3.65 4.17 3gaaA1 ALA 159 H 0.16 0.51 0.21 -0.55 8.40 8.73 3gaaA1 ALA 159 HA -0.16 0.01 0.27 -0.75 4.34 3.71 3gaaA1 ALA 159 HB3 0.03 -0.03 -0.13 -0.04 1.41 1.24 3gaaA1 ASP 160 H -0.32 0.11 0.05 -0.55 8.40 7.69 3gaaA1 ASP 160 HA -0.05 0.34 1.22 -0.75 4.63 5.38 3gaaA1 ASP 160 HB2 -0.13 0.05 0.07 -0.04 2.71 2.66 3gaaA1 ASP 160 HB3 -0.12 -0.06 0.18 -0.04 2.70 2.67 3gaaA1 SER 161 H -0.03 0.46 -0.15 -0.55 8.46 8.20 3gaaA1 SER 161 HA -0.03 0.03 0.24 -0.75 4.49 3.98 3gaaA1 SER 161 HB2 -0.02 0.09 0.05 -0.04 3.95 4.03 3gaaA1 SER 161 HB3 -0.03 0.09 0.19 -0.04 3.93 4.13 3gaaA1 ALA 162 H -0.01 0.12 0.12 -0.55 8.40 8.08 3gaaA1 ALA 162 HA -0.00 0.13 0.42 -0.75 4.34 4.14 3gaaA1 ALA 162 HB3 -0.01 0.00 0.08 -0.04 1.41 1.45 3gaaA1 ILE 163 H -0.01 0.05 -0.05 -0.55 8.25 7.70 3gaaA1 ILE 163 HA 0.00 0.25 0.82 -0.75 4.18 4.50 3gaaA1 ILE 163 HB 0.00 0.00 -0.01 -0.04 1.89 1.84 3gaaA1 ILE 163 HG12 -0.00 0.01 -0.05 -0.04 1.49 1.40 3gaaA1 ILE 163 HG13 -0.00 -0.05 -0.04 -0.04 1.21 1.07 3gaaA1 ILE 163 HG23 -0.00 0.01 -0.21 -0.04 0.93 0.68 3gaaA1 ILE 163 HD13 -0.00 0.00 -0.14 -0.04 0.88 0.70 3gaaA1 ILE 164 H 0.00 0.26 0.06 -0.55 8.25 8.02 3gaaA1 ILE 164 HA 0.00 0.12 0.83 -0.75 4.18 4.38 3gaaA1 ILE 164 HB 0.01 0.01 0.09 -0.04 1.89 1.96 3gaaA1 ILE 164 HG12 0.01 0.00 -0.29 -0.04 1.49 1.17 3gaaA1 ILE 164 HG13 0.02 0.04 -0.13 -0.04 1.21 1.09 3gaaA1 ILE 164 HG23 0.02 0.00 -0.20 -0.04 0.93 0.70 3gaaA1 ILE 164 HD13 0.01 0.08 -0.31 -0.04 0.88 0.62 3gaaA1 ALA 165 H 0.00 0.14 0.03 -0.55 8.40 8.03 3gaaA1 ALA 165 HA -0.00 0.26 0.72 -0.75 4.34 4.57 3gaaA1 ALA 165 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.42 3gaaA1 GLY 166 H -0.01 0.16 0.15 -0.55 8.43 8.17 3gaaA1 GLY 166 HA2 -0.03 0.12 0.36 -0.51 4.01 3.96 3gaaA1 GLY 166 HA3 -0.02 0.02 0.50 -0.51 4.01 4.00 3gaaA1 MET 167 H -0.10 0.18 0.18 -0.55 8.47 8.18 3gaaA1 MET 167 HA -0.18 0.08 0.25 -0.75 4.52 3.92 3gaaA1 MET 167 HB2 -0.53 -0.02 0.07 -0.04 2.15 1.63 3gaaA1 MET 167 HB3 -0.86 0.07 -0.02 -0.04 2.03 1.18 3gaaA1 MET 167 HG2 -0.22 -0.04 0.02 -0.04 2.63 2.35 3gaaA1 MET 167 HG3 -0.63 0.04 -0.00 -0.04 2.56 1.92 3gaaA1 MET 167 HE3 -0.27 -0.01 -0.09 -0.04 2.10 1.70 3gaaA1 GLY 168 H -0.04 0.09 -0.17 -0.55 8.43 7.76 3gaaA1 GLY 168 HA2 0.02 0.08 0.28 -0.51 4.01 3.88 3gaaA1 GLY 168 HA3 0.02 0.08 0.19 -0.51 4.01 3.80 3gaaA1 GLY 169 H -0.01 0.46 -0.44 -0.55 8.43 7.89 3gaaA1 GLY 169 HA2 0.00 0.02 0.35 -0.51 4.01 3.88 3gaaA1 GLY 169 HA3 -0.00 0.29 0.21 -0.51 4.01 4.00 3gaaA1 GLY 170 H -0.04 0.24 -0.34 -0.55 8.43 7.74 3gaaA1 GLY 170 HA2 0.00 0.05 0.32 -0.51 4.01 3.87 3gaaA1 GLY 170 HA3 -0.05 0.00 0.18 -0.51 4.01 3.63 3gaaA1 ILE 171 H -0.05 0.60 -0.13 -0.55 8.25 8.12 3gaaA1 ILE 171 HA -0.02 0.05 0.44 -0.75 4.18 3.90 3gaaA1 ILE 171 HB 0.02 0.05 0.05 -0.04 1.89 1.97 3gaaA1 ILE 171 HG12 0.03 0.04 -0.04 -0.04 1.49 1.49 3gaaA1 ILE 171 HG13 -0.06 -0.09 -0.00 -0.04 1.21 1.02 3gaaA1 ILE 171 HG23 0.05 0.01 -0.22 -0.04 0.93 0.73 3gaaA1 ILE 171 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.75 3gaaA1 LEU 172 H 0.00 0.64 -0.15 -0.55 8.37 8.32 3gaaA1 LEU 172 HA 0.01 0.03 0.40 -0.75 4.35 4.03 3gaaA1 LEU 172 HB2 0.01 0.08 0.14 -0.04 1.64 1.82 3gaaA1 LEU 172 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.54 3gaaA1 LEU 172 HG 0.01 0.01 -0.11 -0.04 1.64 1.51 3gaaA1 LEU 172 HD13 0.02 -0.00 -0.21 -0.04 0.93 0.69 3gaaA1 LEU 172 HD23 0.02 -0.00 -0.20 -0.04 0.89 0.66 3gaaA1 ASN 173 H 0.00 0.51 -0.37 -0.55 8.53 8.13 3gaaA1 ASN 173 HA 0.02 0.01 0.34 -0.75 4.76 4.37 3gaaA1 ASN 173 HB2 0.03 0.12 0.18 -0.04 2.88 3.17 3gaaA1 ASN 173 HB3 0.05 -0.04 -0.01 -0.04 2.79 2.75 3gaaA1 ASN 173 HD21 0.03 -0.05 -0.03 -0.04 7.03 6.94 3gaaA1 ASN 173 HD22 0.06 -0.04 -0.03 -0.04 7.74 7.69 3gaaA1 GLU 174 H -0.02 0.50 -0.04 -0.55 8.60 8.49 3gaaA1 GLU 174 HA -0.01 -0.01 0.36 -0.75 4.29 3.87 3gaaA1 GLU 174 HB2 -0.02 0.10 0.13 -0.04 2.09 2.26 3gaaA1 GLU 174 HB3 -0.02 -0.00 -0.05 -0.04 1.99 1.88 3gaaA1 GLU 174 HG2 -0.10 0.03 0.01 -0.04 2.34 2.24 3gaaA1 GLU 174 HG3 -0.11 -0.00 -0.20 -0.04 2.34 1.98 3gaaA1 CYS 175 H 0.00 0.52 -0.36 -0.55 8.50 8.11 3gaaA1 CYS 175 HA 0.01 -0.01 0.36 -0.75 4.58 4.18 3gaaA1 CYS 175 HB2 0.01 0.06 0.16 -0.04 2.97 3.15 3gaaA1 CYS 175 HB3 0.01 0.22 -0.06 -0.04 2.97 3.10 3gaaA1 LEU 176 H 0.01 0.64 -0.00 -0.55 8.37 8.47 3gaaA1 LEU 176 HA 0.01 -0.01 0.35 -0.75 4.35 3.94 3gaaA1 LEU 176 HB2 0.01 0.10 0.22 -0.04 1.64 1.93 3gaaA1 LEU 176 HB3 0.01 -0.05 0.01 -0.04 1.64 1.56 3gaaA1 LEU 176 HG 0.01 -0.07 0.03 -0.04 1.64 1.57 3gaaA1 LEU 176 HD13 0.01 -0.02 0.04 -0.04 0.93 0.91 3gaaA1 LEU 176 HD23 0.01 0.05 -0.08 -0.04 0.89 0.83 3gaaA1 VAL 177 H 0.01 0.55 -0.21 -0.55 8.24 8.04 3gaaA1 VAL 177 HA 0.01 0.03 0.51 -0.75 4.13 3.93 3gaaA1 VAL 177 HB 0.02 0.07 0.10 -0.04 2.12 2.27 3gaaA1 VAL 177 HG13 0.02 -0.02 -0.11 -0.04 0.97 0.82 3gaaA1 VAL 177 HG23 0.03 -0.01 -0.00 -0.04 0.95 0.93 3gaaA1 ARG 178 H 0.01 0.56 -0.06 -0.55 8.46 8.42 3gaaA1 ARG 178 HA 0.00 0.03 0.47 -0.75 4.34 4.09 3gaaA1 ARG 178 HB2 0.00 0.05 0.12 -0.04 1.90 2.04 3gaaA1 ARG 178 HB3 0.00 -0.03 0.08 -0.04 1.80 1.82 3gaaA1 ARG 178 HG2 0.00 -0.06 0.01 -0.04 1.67 1.59 3gaaA1 ARG 178 HG3 0.00 -0.01 0.06 -0.04 1.67 1.68 3gaaA1 ARG 178 HD2 0.00 0.00 -0.15 -0.04 3.22 3.04 3gaaA1 ARG 178 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 3gaaA1 LYS 179 H 0.01 0.24 -0.71 -0.55 8.42 7.40 3gaaA1 LYS 179 HA 0.00 0.01 0.25 -0.75 4.32 3.84 3gaaA1 LYS 179 HB2 0.00 0.11 0.03 -0.04 1.87 1.98 3gaaA1 LYS 179 HB3 0.00 -0.09 0.26 -0.04 1.79 1.92 3gaaA1 LYS 179 HG2 0.00 0.06 0.08 -0.04 1.46 1.56 3gaaA1 LYS 179 HG3 0.00 0.05 -0.04 -0.04 1.46 1.43 3gaaA1 LYS 179 HD2 0.00 -0.06 0.03 -0.04 1.69 1.62 3gaaA1 LYS 179 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 3gaaA1 LYS 179 HE2 0.00 -0.06 0.02 -0.04 2.99 2.92 3gaaA1 LYS 179 HE3 0.00 0.03 0.03 -0.04 2.99 3.02 3gaaA1 ILE 180 H 0.01 0.26 -0.14 -0.55 8.25 7.83 3gaaA1 ILE 180 HA 0.01 0.22 0.82 -0.75 4.18 4.48 3gaaA1 ILE 180 HB 0.01 -0.15 -0.10 -0.04 1.89 1.61 3gaaA1 ILE 180 HG12 -0.00 0.14 -0.08 -0.04 1.49 1.50 3gaaA1 ILE 180 HG13 0.00 -0.02 -0.25 -0.04 1.21 0.90 3gaaA1 ILE 180 HG23 0.01 0.06 -0.23 -0.04 0.93 0.73 3gaaA1 ILE 180 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.69 3gaaA1 THR 181 H 0.02 0.39 0.19 -0.55 8.28 8.33 3gaaA1 THR 181 HA 0.02 -0.00 0.36 -0.75 4.39 4.01 3gaaA1 THR 181 HB 0.06 0.04 0.19 -0.04 4.32 4.56 3gaaA1 THR 181 HG23 0.05 -0.03 -0.15 -0.04 1.22 1.05 3gaaA1 GLY 182 H 0.01 0.19 0.23 -0.55 8.43 8.31 3gaaA1 GLY 182 HA2 0.02 0.24 0.95 -0.51 4.01 4.71 3gaaA1 GLY 182 HA3 0.01 -0.00 0.33 -0.51 4.01 3.84 3gaaA1 LEU 183 H 0.00 0.54 0.36 -0.55 8.37 8.72 3gaaA1 LEU 183 HA -0.01 0.21 0.54 -0.75 4.35 4.34 3gaaA1 LEU 183 HB2 -0.06 0.09 0.23 -0.04 1.64 1.86 3gaaA1 LEU 183 HB3 0.04 -0.08 0.24 -0.04 1.64 1.80 3gaaA1 LEU 183 HG 0.21 0.01 -0.11 -0.04 1.64 1.71 3gaaA1 LEU 183 HD13 0.21 -0.01 -0.18 -0.04 0.93 0.92 3gaaA1 LEU 183 HD23 -0.30 -0.01 -0.23 -0.04 0.89 0.30 3gaaA1 SER 184 H -0.06 0.69 0.39 -0.55 8.46 8.93 3gaaA1 SER 184 HA -0.07 0.08 0.91 -0.75 4.49 4.66 3gaaA1 SER 184 HB2 0.02 -0.03 0.05 -0.04 3.95 3.94 3gaaA1 SER 184 HB3 0.01 -0.04 0.09 -0.04 3.93 3.95 3gaaA1 PHE 185 H 0.06 0.43 0.28 -0.55 8.34 8.56 3gaaA1 PHE 185 HA 0.06 0.35 1.05 -0.75 4.62 5.31 3gaaA1 PHE 185 HB2 0.01 -0.10 0.15 -0.04 3.15 3.17 3gaaA1 PHE 185 HB3 -0.01 0.06 0.07 -0.04 3.06 3.14 3gaaA1 PHE 185 HD2 -0.03 0.07 -0.04 -0.04 7.28 7.23 3gaaA1 PHE 185 HE2 -0.34 0.01 -0.19 -0.04 7.38 6.83 3gaaA1 PHE 185 HZ -0.58 0.05 -0.16 -0.04 7.32 6.59 3gaaA1 ILE 186 H 0.26 0.66 0.18 -0.55 8.25 8.80 3gaaA1 ILE 186 HA 0.13 0.37 0.94 -0.75 4.18 4.87 3gaaA1 ILE 186 HB 0.21 -0.03 -0.10 -0.04 1.89 1.93 3gaaA1 ILE 186 HG12 0.08 -0.03 -0.23 -0.04 1.49 1.26 3gaaA1 ILE 186 HG13 0.11 0.11 -0.47 -0.04 1.21 0.91 3gaaA1 ILE 186 HG23 0.10 -0.02 -0.37 -0.04 0.93 0.60 3gaaA1 ILE 186 HD13 0.11 0.00 -0.35 -0.04 0.88 0.61 3gaaA1 THR 187 H 0.10 0.32 0.32 -0.55 8.28 8.47 3gaaA1 THR 187 HA 0.11 0.36 1.01 -0.75 4.39 5.12 3gaaA1 THR 187 HB 0.01 -0.05 -0.18 -0.04 4.32 4.06 3gaaA1 THR 187 HG23 0.01 0.04 -0.08 -0.04 1.22 1.15 3gaaA1 PRO 188 HA 0.07 0.14 0.61 -0.51 4.44 4.75 3gaaA1 PRO 188 HB2 0.05 -0.06 -0.09 -0.04 2.28 2.14 3gaaA1 PRO 188 HB3 0.08 0.03 0.01 -0.04 2.02 2.10 3gaaA1 PRO 188 HG2 0.09 0.06 0.08 -0.04 2.03 2.21 3gaaA1 PRO 188 HG3 0.24 0.03 0.04 -0.04 2.03 2.30 3gaaA1 PRO 188 HD2 0.04 0.14 0.21 -0.04 3.68 4.03 3gaaA1 PRO 188 HD3 0.17 0.26 0.23 -0.04 3.65 4.26 3gaaA1 THR 189 H 0.03 0.69 0.33 -0.55 8.28 8.79 3gaaA1 THR 189 HA 0.01 0.10 0.75 -0.75 4.39 4.49 3gaaA1 THR 189 HB 0.00 0.04 -0.01 -0.04 4.32 4.31 3gaaA1 THR 189 HG23 0.02 0.06 -0.05 -0.04 1.22 1.20 3gaaA1 SER 190 H 0.00 0.15 0.03 -0.55 8.46 8.10 3gaaA1 SER 190 HA 0.01 -0.03 0.13 -0.75 4.49 3.84 3gaaA1 SER 190 HB2 0.00 -0.04 -0.00 -0.04 3.95 3.86 3gaaA1 SER 190 HB3 -0.00 0.16 0.04 -0.04 3.93 4.09 3gaaA1 VAL 191 H 0.01 0.40 0.30 -0.55 8.24 8.39 3gaaA1 VAL 191 HA 0.01 0.12 0.47 -0.75 4.13 3.97 3gaaA1 VAL 191 HB 0.01 0.02 0.01 -0.04 2.12 2.12 3gaaA1 VAL 191 HG13 0.01 -0.01 0.04 -0.04 0.97 0.97 3gaaA1 VAL 191 HG23 0.01 0.10 0.20 -0.04 0.95 1.22 3gaaA1 ASP 192 H 0.00 -0.02 0.05 -0.55 8.40 7.88 3gaaA1 ASP 192 HA 0.00 0.12 0.43 -0.75 4.63 4.44 3gaaA1 ASP 192 HB2 0.00 -0.09 0.16 -0.04 2.71 2.74 3gaaA1 ASP 192 HB3 0.00 0.03 0.01 -0.04 2.70 2.71 3gaaA1 ILE 193 H 0.00 -0.06 -0.07 -0.55 8.25 7.58 3gaaA1 ILE 193 HA -0.00 0.21 0.54 -0.75 4.18 4.17 3gaaA1 ILE 193 HB -0.00 0.08 0.07 -0.04 1.89 1.99 3gaaA1 ILE 193 HG12 -0.00 0.03 -0.12 -0.04 1.49 1.35 3gaaA1 ILE 193 HG13 -0.00 0.04 -0.01 -0.04 1.21 1.19 3gaaA1 ILE 193 HG23 -0.00 -0.02 -0.04 -0.04 0.93 0.83 3gaaA1 ILE 193 HD13 -0.00 -0.05 0.05 -0.04 0.88 0.83 3gaaA1 PRO 194 HA -0.01 0.07 0.35 -0.51 4.44 4.35 3gaaA1 PRO 194 HB2 -0.01 -0.02 0.04 -0.04 2.28 2.24 3gaaA1 PRO 194 HB3 -0.01 0.00 0.10 -0.04 2.02 2.08 3gaaA1 PRO 194 HG2 -0.01 0.03 0.10 -0.04 2.03 2.10 3gaaA1 PRO 194 HG3 -0.00 0.09 0.09 -0.04 2.03 2.16 3gaaA1 PRO 194 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 3gaaA1 PRO 194 HD3 -0.00 0.16 0.24 -0.04 3.65 4.00 3gaaA1 ASP 195 H -0.02 0.10 0.07 -0.55 8.40 8.00 3gaaA1 ASP 195 HA -0.02 0.25 0.99 -0.75 4.63 5.11 3gaaA1 ASP 195 HB2 -0.01 0.27 -0.10 -0.04 2.71 2.84 3gaaA1 ASP 195 HB3 -0.01 -0.04 0.22 -0.04 2.70 2.82 3gaaA1 PRO 196 HA -0.06 0.05 0.38 -0.51 4.44 4.30 3gaaA1 PRO 196 HB2 -0.05 0.04 -0.03 -0.04 2.28 2.19 3gaaA1 PRO 196 HB3 -0.07 0.06 0.08 -0.04 2.02 2.05 3gaaA1 PRO 196 HG2 -0.03 0.08 0.04 -0.04 2.03 2.08 3gaaA1 PRO 196 HG3 -0.03 0.04 -0.02 -0.04 2.03 1.98 3gaaA1 PRO 196 HD2 -0.03 0.16 0.13 -0.04 3.68 3.90 3gaaA1 PRO 196 HD3 -0.02 0.19 -0.36 -0.04 3.65 3.42 3gaaA1 GLY 197 H -0.04 0.18 -0.19 -0.55 8.43 7.83 3gaaA1 GLY 197 HA2 -0.06 0.06 0.47 -0.51 4.01 3.96 3gaaA1 GLY 197 HA3 -0.04 0.13 0.26 -0.51 4.01 3.84 3gaaA1 ALA 198 H -0.04 0.33 -0.30 -0.55 8.40 7.85 3gaaA1 ALA 198 HA -0.03 0.18 0.45 -0.75 4.34 4.19 3gaaA1 ALA 198 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.43 3gaaA1 VAL 199 H -0.06 0.16 -0.09 -0.55 8.24 7.70 3gaaA1 VAL 199 HA -0.06 0.03 0.26 -0.75 4.13 3.60 3gaaA1 VAL 199 HB -0.13 0.09 0.09 -0.04 2.12 2.13 3gaaA1 VAL 199 HG13 -0.19 0.00 -0.19 -0.04 0.97 0.56 3gaaA1 VAL 199 HG23 -0.05 0.01 -0.06 -0.04 0.95 0.81 3gaaA1 LEU 200 H -0.11 0.50 -0.18 -0.55 8.37 8.03 3gaaA1 LEU 200 HA -0.16 -0.02 0.33 -0.75 4.35 3.74 3gaaA1 LEU 200 HB2 -0.13 -0.06 0.04 -0.04 1.64 1.45 3gaaA1 LEU 200 HB3 -0.09 0.04 0.14 -0.04 1.64 1.69 3gaaA1 LEU 200 HG -0.08 0.07 -0.27 -0.04 1.64 1.31 3gaaA1 LEU 200 HD13 -0.09 -0.02 -0.01 -0.04 0.93 0.78 3gaaA1 LEU 200 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 3gaaA1 SER 201 H -0.08 0.56 -0.21 -0.55 8.46 8.18 3gaaA1 SER 201 HA -0.11 0.02 0.31 -0.75 4.49 3.96 3gaaA1 SER 201 HB2 -0.08 0.06 0.07 -0.04 3.95 3.96 3gaaA1 SER 201 HB3 -0.11 -0.01 -0.08 -0.04 3.93 3.69 3gaaA1 ILE 202 H -0.08 0.47 -0.20 -0.55 8.25 7.90 3gaaA1 ILE 202 HA -0.14 0.06 0.45 -0.75 4.18 3.80 3gaaA1 ILE 202 HB -0.04 0.14 0.07 -0.04 1.89 2.02 3gaaA1 ILE 202 HG12 0.04 -0.10 -0.09 -0.04 1.49 1.30 3gaaA1 ILE 202 HG13 0.08 -0.03 -0.01 -0.04 1.21 1.21 3gaaA1 ILE 202 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.67 3gaaA1 ILE 202 HD13 0.03 0.03 -0.18 -0.04 0.88 0.72 3gaaA1 ILE 203 H -0.09 0.57 -0.13 -0.55 8.25 8.05 3gaaA1 ILE 203 HA -0.02 -0.02 0.34 -0.75 4.18 3.73 3gaaA1 ILE 203 HB -0.09 0.15 0.06 -0.04 1.89 1.97 3gaaA1 ILE 203 HG12 -0.11 0.12 -0.05 -0.04 1.49 1.41 3gaaA1 ILE 203 HG13 -0.00 -0.08 -0.09 -0.04 1.21 1.00 3gaaA1 ILE 203 HG23 0.04 -0.02 -0.18 -0.04 0.93 0.73 3gaaA1 ILE 203 HD13 0.06 -0.02 -0.09 -0.04 0.88 0.79 3gaaA1 GLU 204 H -0.11 0.39 -0.31 -0.55 8.60 8.02 3gaaA1 GLU 204 HA -0.07 0.07 0.52 -0.75 4.29 4.05 3gaaA1 GLU 204 HB2 -0.13 0.13 0.12 -0.04 2.09 2.17 3gaaA1 GLU 204 HB3 -0.11 0.00 -0.04 -0.04 1.99 1.80 3gaaA1 GLU 204 HG2 -0.06 -0.02 -0.05 -0.04 2.34 2.17 3gaaA1 GLU 204 HG3 -0.08 0.15 -0.04 -0.04 2.34 2.33 3gaaA1 ALA 205 H -0.24 0.64 -0.09 -0.55 8.40 8.16 3gaaA1 ALA 205 HA -0.46 0.05 0.47 -0.75 4.34 3.65 3gaaA1 ALA 205 HB3 -1.05 0.05 0.13 -0.04 1.41 0.49 3gaaA1 ILE 206 H -0.16 0.58 -0.14 -0.55 8.25 7.98 3gaaA1 ILE 206 HA 0.22 0.00 0.21 -0.75 4.18 3.86 3gaaA1 ILE 206 HB 0.03 0.08 0.08 -0.04 1.89 2.05 3gaaA1 ILE 206 HG12 0.26 -0.03 -0.06 -0.04 1.49 1.62 3gaaA1 ILE 206 HG13 0.11 0.09 0.00 -0.04 1.21 1.38 3gaaA1 ILE 206 HG23 0.13 -0.01 -0.19 -0.04 0.93 0.82 3gaaA1 ILE 206 HD13 0.08 -0.03 -0.11 -0.04 0.88 0.78 3gaaA1 ASN 207 H -0.04 0.42 -0.34 -0.55 8.53 8.03 3gaaA1 ASN 207 HA 0.04 0.01 0.40 -0.75 4.76 4.46 3gaaA1 ASN 207 HB2 -0.03 0.07 0.15 -0.04 2.88 3.03 3gaaA1 ASN 207 HB3 -0.00 0.00 0.01 -0.04 2.79 2.76 3gaaA1 ASN 207 HD21 0.02 0.13 -0.04 -0.04 7.03 7.11 3gaaA1 ASN 207 HD22 -0.01 -0.04 -0.07 -0.04 7.74 7.59 3gaaA1 LYS 208 H -0.09 0.59 -0.11 -0.55 8.42 8.25 3gaaA1 LYS 208 HA -0.04 0.04 0.58 -0.75 4.32 4.14 3gaaA1 LYS 208 HB2 -0.11 0.02 0.13 -0.04 1.87 1.88 3gaaA1 LYS 208 HB3 -0.17 0.07 0.12 -0.04 1.79 1.77 3gaaA1 LYS 208 HG2 -0.09 0.00 -0.00 -0.04 1.46 1.33 3gaaA1 LYS 208 HG3 -0.05 -0.02 -0.04 -0.04 1.46 1.31 3gaaA1 LYS 208 HD2 -0.04 -0.02 0.06 -0.04 1.69 1.66 3gaaA1 LYS 208 HD3 -0.06 -0.00 0.03 -0.04 1.68 1.61 3gaaA1 LYS 208 HE2 -0.02 0.03 0.04 -0.04 2.99 2.99 3gaaA1 LYS 208 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 3gaaA1 ALA 209 H -0.06 0.47 -0.16 -0.55 8.40 8.10 3gaaA1 ALA 209 HA -0.06 0.10 0.51 -0.75 4.34 4.13 3gaaA1 ALA 209 HB3 -0.08 -0.03 -0.01 -0.04 1.41 1.25 3gaaA1 TYR 210 H 0.08 0.35 -0.07 -0.55 8.29 8.10 3gaaA1 TYR 210 HA 0.08 0.20 0.72 -0.75 4.56 4.80 3gaaA1 TYR 210 HB2 0.07 0.04 0.02 -0.04 3.06 3.15 3gaaA1 TYR 210 HB3 0.06 -0.02 0.07 -0.04 2.98 3.05 3gaaA1 TYR 210 HD2 0.12 0.04 -0.05 -0.04 7.15 7.22 3gaaA1 TYR 210 HE2 0.15 -0.03 -0.13 -0.04 6.85 6.80 3gaaA1 ASN 211 H 0.06 0.30 -0.02 -0.55 8.53 8.32 3gaaA1 ASN 211 HA 0.04 0.20 0.44 -0.75 4.76 4.68 3gaaA1 ASN 211 HB2 0.03 0.01 -0.15 -0.04 2.88 2.73 3gaaA1 ASN 211 HB3 0.06 0.08 -0.24 -0.04 2.79 2.65 3gaaA1 ASN 211 HD21 0.02 -0.10 0.02 -0.04 7.03 6.92 3gaaA1 ASN 211 HD22 0.02 0.14 0.09 -0.04 7.74 7.94 3gaaA1 LEU 212 H 0.13 -0.07 -0.69 -0.55 8.37 7.19 3gaaA1 LEU 212 HA 0.06 0.05 0.52 -0.75 4.35 4.23 3gaaA1 LEU 212 HB2 0.07 -0.10 -0.16 -0.04 1.64 1.41 3gaaA1 LEU 212 HB3 0.05 -0.05 0.00 -0.04 1.64 1.59 3gaaA1 LEU 212 HG 0.15 0.00 -0.11 -0.04 1.64 1.64 3gaaA1 LEU 212 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.83 3gaaA1 LEU 212 HD23 0.09 0.06 -0.06 -0.04 0.89 0.94 3gaaA1 LYS 213 H 0.03 0.12 -0.10 -0.55 8.42 7.91 3gaaA1 LYS 213 HA 0.03 0.25 0.72 -0.75 4.32 4.57 3gaaA1 LYS 213 HB2 0.02 -0.04 0.08 -0.04 1.87 1.89 3gaaA1 LYS 213 HB3 0.02 -0.03 0.11 -0.04 1.79 1.84 3gaaA1 LYS 213 HG2 0.01 -0.05 -0.02 -0.04 1.46 1.36 3gaaA1 LYS 213 HG3 0.02 0.28 -0.31 -0.04 1.46 1.41 3gaaA1 LYS 213 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 3gaaA1 LYS 213 HD3 0.02 0.02 -0.09 -0.04 1.68 1.59 3gaaA1 LYS 213 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.91 3gaaA1 LYS 213 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 3gaaA1 ILE 214 H 0.03 0.15 -0.29 -0.55 8.25 7.60 3gaaA1 ILE 214 HA 0.02 0.08 0.43 -0.75 4.18 3.95 3gaaA1 ILE 214 HB 0.07 0.06 -0.04 -0.04 1.89 1.94 3gaaA1 ILE 214 HG12 0.02 0.03 -0.07 -0.04 1.49 1.43 3gaaA1 ILE 214 HG13 0.04 -0.08 -0.13 -0.04 1.21 1.00 3gaaA1 ILE 214 HG23 0.10 -0.03 -0.08 -0.04 0.93 0.88 3gaaA1 ILE 214 HD13 0.05 0.02 -0.09 -0.04 0.88 0.82 3gaaA1 LYS 215 H 0.04 0.09 0.12 -0.55 8.42 8.11 3gaaA1 LYS 215 HA 0.03 0.20 -0.14 -0.75 4.32 3.66 3gaaA1 LYS 215 HB2 0.03 -0.00 0.13 -0.04 1.87 1.99 3gaaA1 LYS 215 HB3 0.04 -0.22 -0.07 -0.04 1.79 1.49 3gaaA1 LYS 215 HG2 0.01 0.02 0.03 -0.04 1.46 1.48 3gaaA1 LYS 215 HG3 0.00 0.10 0.08 -0.04 1.46 1.59 3gaaA1 LYS 215 HD2 -0.02 0.06 0.05 -0.04 1.69 1.74 3gaaA1 LYS 215 HD3 0.00 -0.09 0.02 -0.04 1.68 1.57 3gaaA1 LYS 215 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.93 3gaaA1 LYS 215 HE3 -0.01 0.06 0.04 -0.04 2.99 3.04 3gaaA1 THR 216 H 0.26 0.06 -0.07 -0.55 8.28 7.98 3gaaA1 THR 216 HA 0.15 -0.03 0.25 -0.75 4.39 4.01 3gaaA1 THR 216 HB -0.03 -0.14 0.12 -0.04 4.32 4.23 3gaaA1 THR 216 HG23 -0.01 0.03 -0.28 -0.04 1.22 0.92 3gaaA1 ASP 217 H 0.06 0.17 -0.53 -0.55 8.40 7.55 3gaaA1 ASP 217 HA 0.03 0.02 0.67 -0.75 4.63 4.59 3gaaA1 ASP 217 HB2 0.03 0.01 0.05 -0.04 2.71 2.76 3gaaA1 ASP 217 HB3 0.02 0.01 0.01 -0.04 2.70 2.70 3gaaA1 LEU 218 H 0.02 0.16 0.20 -0.55 8.37 8.21 3gaaA1 LEU 218 HA 0.02 -0.03 0.34 -0.75 4.35 3.92 3gaaA1 LEU 218 HB2 0.03 0.14 -0.33 -0.04 1.64 1.44 3gaaA1 LEU 218 HB3 0.03 -0.05 0.20 -0.04 1.64 1.78 3gaaA1 LEU 218 HG 0.01 -0.04 0.05 -0.04 1.64 1.62 3gaaA1 LEU 218 HD13 0.01 0.00 0.05 -0.04 0.93 0.94 3gaaA1 LEU 218 HD23 0.01 0.03 -0.04 -0.04 0.89 0.84 3gaaA1 LEU 219 H 0.02 0.40 -0.26 -0.55 8.37 7.99 3gaaA1 LEU 219 HA 0.11 0.12 0.21 -0.75 4.35 4.04 3gaaA1 LEU 219 HB2 -0.07 0.01 -0.05 -0.04 1.64 1.48 3gaaA1 LEU 219 HB3 -0.10 0.04 0.07 -0.04 1.64 1.61 3gaaA1 LEU 219 HG -0.72 -0.03 -0.03 -0.04 1.64 0.81 3gaaA1 LEU 219 HD13 -0.53 0.01 -0.07 -0.04 0.93 0.30 3gaaA1 LEU 219 HD23 -0.21 -0.01 -0.23 -0.04 0.89 0.40 3gaaA1 GLU 220 H -0.03 0.11 -0.16 -0.55 8.60 7.98 3gaaA1 GLU 220 HA -0.06 0.07 0.32 -0.75 4.29 3.87 3gaaA1 GLU 220 HB2 -0.02 0.01 0.08 -0.04 2.09 2.11 3gaaA1 GLU 220 HB3 -0.03 0.04 0.02 -0.04 1.99 1.98 3gaaA1 GLU 220 HG2 -0.04 0.06 -0.01 -0.04 2.34 2.31 3gaaA1 GLU 220 HG3 -0.06 -0.02 -0.09 -0.04 2.34 2.13 3gaaA1 GLU 221 H -0.00 0.09 -0.21 -0.55 8.60 7.93 3gaaA1 GLU 221 HA -0.00 0.06 0.36 -0.75 4.29 3.96 3gaaA1 GLU 221 HB2 0.01 0.08 0.10 -0.04 2.09 2.24 3gaaA1 GLU 221 HB3 0.00 0.05 0.01 -0.04 1.99 2.01 3gaaA1 GLU 221 HG2 -0.00 -0.08 0.03 -0.04 2.34 2.24 3gaaA1 GLU 221 HG3 0.00 0.06 0.03 -0.04 2.34 2.39 3gaaA1 GLN 222 H 0.04 0.47 -0.20 -0.55 8.47 8.23 3gaaA1 GLN 222 HA 0.03 0.06 0.31 -0.75 4.36 4.01 3gaaA1 GLN 222 HB2 0.08 0.06 0.07 -0.04 2.15 2.32 3gaaA1 GLN 222 HB3 0.18 0.03 0.08 -0.04 2.02 2.27 3gaaA1 GLN 222 HG2 0.15 -0.04 -0.25 -0.04 2.40 2.21 3gaaA1 GLN 222 HG3 0.05 -0.02 0.03 -0.04 2.39 2.40 3gaaA1 GLN 222 HE21 -0.18 0.05 -0.01 -0.04 6.97 6.80 3gaaA1 GLN 222 HE22 -0.01 -0.03 -0.07 -0.04 7.69 7.54 3gaaA1 VAL 223 H -0.00 0.42 -0.32 -0.55 8.24 7.79 3gaaA1 VAL 223 HA 0.01 0.08 0.44 -0.75 4.13 3.91 3gaaA1 VAL 223 HB -0.07 0.17 0.18 -0.04 2.12 2.36 3gaaA1 VAL 223 HG13 -0.05 -0.04 -0.18 -0.04 0.97 0.67 3gaaA1 VAL 223 HG23 -0.11 -0.00 -0.02 -0.04 0.95 0.78 3gaaA1 LYS 224 H -0.01 0.62 -0.02 -0.55 8.42 8.45 3gaaA1 LYS 224 HA -0.01 -0.03 0.55 -0.75 4.32 4.07 3gaaA1 LYS 224 HB2 -0.01 0.09 0.13 -0.04 1.87 2.05 3gaaA1 LYS 224 HB3 -0.01 -0.02 0.00 -0.04 1.79 1.72 3gaaA1 LYS 224 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.39 3gaaA1 LYS 224 HG3 -0.02 0.12 0.09 -0.04 1.46 1.62 3gaaA1 LYS 224 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 3gaaA1 LYS 224 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 3gaaA1 LYS 224 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 3gaaA1 LYS 224 HE3 -0.02 -0.04 -0.19 -0.04 2.99 2.70 3gaaA1 ALA 225 H -0.00 0.46 -0.26 -0.55 8.40 8.05 3gaaA1 ALA 225 HA -0.01 0.00 0.41 -0.75 4.34 3.99 3gaaA1 ALA 225 HB3 -0.00 0.05 0.10 -0.04 1.41 1.51 3gaaA1 LEU 226 H 0.00 0.42 -0.15 -0.55 8.37 8.10 3gaaA1 LEU 226 HA -0.01 0.02 0.44 -0.75 4.35 4.05 3gaaA1 LEU 226 HB2 0.00 0.08 0.18 -0.04 1.64 1.86 3gaaA1 LEU 226 HB3 -0.00 -0.07 -0.06 -0.04 1.64 1.47 3gaaA1 LEU 226 HG 0.01 0.08 0.03 -0.04 1.64 1.72 3gaaA1 LEU 226 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.84 3gaaA1 LEU 226 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 3gaaA1 ASP 227 H -0.01 0.63 -0.12 -0.55 8.40 8.36 3gaaA1 ASP 227 HA -0.01 -0.04 0.42 -0.75 4.63 4.25 3gaaA1 ASP 227 HB2 -0.01 0.03 0.16 -0.04 2.71 2.84 3gaaA1 ASP 227 HB3 -0.01 0.14 0.21 -0.04 2.70 3.00 3gaaA1 GLU 228 H -0.01 0.54 -0.09 -0.55 8.60 8.50 3gaaA1 GLU 228 HA -0.00 -0.00 0.37 -0.75 4.29 3.90 3gaaA1 GLU 228 HB2 -0.01 0.07 0.15 -0.04 2.09 2.26 3gaaA1 GLU 228 HB3 -0.01 -0.04 0.07 -0.04 1.99 1.97 3gaaA1 GLU 228 HG2 -0.01 0.13 0.08 -0.04 2.34 2.50 3gaaA1 GLU 228 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 3gaaA1 GLN 229 H -0.01 0.41 -0.14 -0.55 8.47 8.18 3gaaA1 GLN 229 HA -0.01 -0.06 0.41 -0.75 4.36 3.94 3gaaA1 GLN 229 HB2 -0.01 0.15 0.19 -0.04 2.15 2.44 3gaaA1 GLN 229 HB3 -0.02 -0.06 -0.02 -0.04 2.02 1.88 3gaaA1 GLN 229 HG2 -0.03 -0.11 0.02 -0.04 2.40 2.24 3gaaA1 GLN 229 HG3 -0.02 0.24 0.09 -0.04 2.39 2.66 3gaaA1 GLN 229 HE21 -0.04 0.06 -0.06 -0.04 6.97 6.90 3gaaA1 GLN 229 HE22 -0.03 -0.04 -0.03 -0.04 7.69 7.55 3gaaA1 ILE 230 H -0.01 0.76 0.04 -0.55 8.25 8.50 3gaaA1 ILE 230 HA -0.00 -0.00 0.43 -0.75 4.18 3.85 3gaaA1 ILE 230 HB -0.01 0.13 0.14 -0.04 1.89 2.11 3gaaA1 ILE 230 HG12 -0.02 -0.07 -0.06 -0.04 1.49 1.30 3gaaA1 ILE 230 HG13 -0.02 0.01 0.04 -0.04 1.21 1.20 3gaaA1 ILE 230 HG23 -0.00 -0.01 -0.18 -0.04 0.93 0.69 3gaaA1 ILE 230 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.77 3gaaA1 LYS 231 H 0.00 0.75 -0.12 -0.55 8.42 8.49 3gaaA1 LYS 231 HA 0.01 -0.01 0.52 -0.75 4.32 4.09 3gaaA1 LYS 231 HB2 0.00 0.23 0.18 -0.04 1.87 2.24 3gaaA1 LYS 231 HB3 0.01 0.02 0.10 -0.04 1.79 1.88 3gaaA1 LYS 231 HG2 0.01 -0.03 0.10 -0.04 1.46 1.49 3gaaA1 LYS 231 HG3 0.00 0.00 0.02 -0.04 1.46 1.45 3gaaA1 LYS 231 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 3gaaA1 LYS 231 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.58 3gaaA1 LYS 231 HE2 0.01 -0.03 0.02 -0.04 2.99 2.94 3gaaA1 LYS 231 HE3 0.01 0.08 0.04 -0.04 2.99 3.07 3gaaA1 LYS 232 H 0.01 0.63 0.01 -0.55 8.42 8.52 3gaaA1 LYS 232 HA 0.02 -0.01 0.46 -0.75 4.32 4.03 3gaaA1 LYS 232 HB2 0.01 0.26 0.23 -0.04 1.87 2.33 3gaaA1 LYS 232 HB3 0.02 -0.09 0.04 -0.04 1.79 1.72 3gaaA1 LYS 232 HG2 0.01 -0.04 0.08 -0.04 1.46 1.47 3gaaA1 LYS 232 HG3 -0.00 0.14 0.04 -0.04 1.46 1.60 3gaaA1 LYS 232 HD2 -0.00 -0.05 0.04 -0.04 1.69 1.64 3gaaA1 LYS 232 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 3gaaA1 LYS 232 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3gaaA1 LYS 232 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.92 3gaaA1 ILE 233 H 0.02 0.37 -0.38 -0.55 8.25 7.71 3gaaA1 ILE 233 HA 0.05 0.07 0.72 -0.75 4.18 4.26 3gaaA1 ILE 233 HB 0.01 0.14 0.17 -0.04 1.89 2.18 3gaaA1 ILE 233 HG12 0.04 -0.06 -0.00 -0.04 1.49 1.43 3gaaA1 ILE 233 HG13 0.02 0.05 -0.00 -0.04 1.21 1.23 3gaaA1 ILE 233 HG23 0.02 0.00 -0.07 -0.04 0.93 0.84 3gaaA1 ILE 233 HD13 0.01 -0.03 -0.01 -0.04 0.88 0.81 3gaaA1 GLU 234 H 0.03 0.70 0.18 -0.55 8.60 8.96 3gaaA1 GLU 234 HA 0.07 0.03 0.58 -0.75 4.29 4.22 3gaaA1 GLU 234 HB2 0.03 0.08 0.28 -0.04 2.09 2.44 3gaaA1 GLU 234 HB3 0.04 -0.04 0.10 -0.04 1.99 2.05 3gaaA1 GLU 234 HG2 0.02 0.01 0.08 -0.04 2.34 2.41 3gaaA1 GLU 234 HG3 0.01 0.10 0.10 -0.04 2.34 2.52 3gaaA1 GLU 235 H 0.04 0.51 -0.30 -0.55 8.60 8.30 3gaaA1 GLU 235 HA 0.04 -0.00 0.17 -0.75 4.29 3.75 3gaaA1 GLU 235 HB2 0.03 0.12 0.15 -0.04 2.09 2.34 3gaaA1 GLU 235 HB3 0.02 -0.06 -0.01 -0.04 1.99 1.90 3gaaA1 GLU 235 HG2 0.02 -0.06 0.03 -0.04 2.34 2.29 3gaaA1 GLU 235 HG3 0.03 0.10 0.10 -0.04 2.34 2.52 3gaaA1 GLN 236 H 0.06 0.54 0.08 -0.55 8.47 8.59 3gaaA1 GLN 236 HA 0.03 0.04 0.72 -0.75 4.36 4.39 3gaaA1 GLN 236 HB2 0.07 0.06 0.17 -0.04 2.15 2.41 3gaaA1 GLN 236 HB3 0.05 -0.04 0.13 -0.04 2.02 2.11 3gaaA1 GLN 236 HG2 0.03 -0.05 0.07 -0.04 2.40 2.41 3gaaA1 GLN 236 HG3 0.04 0.19 0.17 -0.04 2.39 2.75 3gaaA1 GLN 236 HE21 0.04 -0.05 0.01 -0.04 6.97 6.92 3gaaA1 GLN 236 HE22 0.03 0.00 0.05 -0.04 7.69 7.74 3gaaA1 TYR 237 H 0.16 0.57 -0.28 -0.55 8.29 8.20 3gaaA1 TYR 237 HA 0.02 0.02 0.55 -0.75 4.56 4.39 3gaaA1 TYR 237 HB2 0.02 0.04 0.16 -0.04 3.06 3.23 3gaaA1 TYR 237 HB3 0.02 0.14 0.22 -0.04 2.98 3.32 3gaaA1 TYR 237 HD2 0.02 0.02 -0.00 -0.04 7.15 7.14 3gaaA1 TYR 237 HE2 0.02 -0.02 0.01 -0.04 6.85 6.82 3gaaA1 LYS 238 H 0.08 0.49 -0.01 -0.55 8.42 8.42 3gaaA1 LYS 238 HA -0.07 0.03 0.54 -0.75 4.32 4.08 3gaaA1 LYS 238 HB2 0.03 0.11 0.18 -0.04 1.87 2.15 3gaaA1 LYS 238 HB3 -0.00 -0.04 -0.00 -0.04 1.79 1.71 3gaaA1 LYS 238 HG2 0.03 -0.05 0.06 -0.04 1.46 1.46 3gaaA1 LYS 238 HG3 0.08 0.06 0.07 -0.04 1.46 1.63 3gaaA1 LYS 238 HD2 0.02 -0.03 0.01 -0.04 1.69 1.65 3gaaA1 LYS 238 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 3gaaA1 LYS 238 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 3gaaA1 LYS 238 HE3 0.05 0.13 -0.16 -0.04 2.99 2.97 3gaaA1 GLU 239 H -0.01 0.47 -0.10 -0.55 8.60 8.42 3gaaA1 GLU 239 HA -0.03 -0.03 0.44 -0.75 4.29 3.91 3gaaA1 GLU 239 HB2 -0.01 0.17 0.15 -0.04 2.09 2.36 3gaaA1 GLU 239 HB3 -0.01 -0.05 -0.00 -0.04 1.99 1.88 3gaaA1 GLU 239 HG2 -0.00 -0.07 0.09 -0.04 2.34 2.31 3gaaA1 GLU 239 HG3 0.01 0.35 0.20 -0.04 2.34 2.85 3gaaA1 LEU 240 H -0.09 0.48 -0.29 -0.55 8.37 7.93 3gaaA1 LEU 240 HA -0.06 0.01 0.60 -0.75 4.35 4.14 3gaaA1 LEU 240 HB2 -0.05 0.05 0.16 -0.04 1.64 1.75 3gaaA1 LEU 240 HB3 -0.31 0.12 0.18 -0.04 1.64 1.59 3gaaA1 LEU 240 HG -0.09 -0.03 -0.09 -0.04 1.64 1.39 3gaaA1 LEU 240 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 3gaaA1 LEU 240 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 3gaaA1 GLN 241 H -0.30 0.58 -0.08 -0.55 8.47 8.13 3gaaA1 GLN 241 HA -0.16 -0.01 0.27 -0.75 4.36 3.71 3gaaA1 GLN 241 HB2 -0.26 0.11 0.24 -0.04 2.15 2.21 3gaaA1 GLN 241 HB3 -0.11 -0.07 0.06 -0.04 2.02 1.86 3gaaA1 GLN 241 HG2 -0.14 -0.03 0.05 -0.04 2.40 2.23 3gaaA1 GLN 241 HG3 -0.57 0.02 0.03 -0.04 2.39 1.84 3gaaA1 GLN 241 HE21 0.13 -0.07 0.01 -0.04 6.97 6.99 3gaaA1 GLN 241 HE22 0.04 0.01 0.01 -0.04 7.69 7.71 3gaaA1 GLU 242 H -0.08 0.49 -0.17 -0.55 8.60 8.30 3gaaA1 GLU 242 HA -0.03 0.02 0.55 -0.75 4.29 4.07 3gaaA1 GLU 242 HB2 -0.03 0.01 0.08 -0.04 2.09 2.11 3gaaA1 GLU 242 HB3 -0.03 0.01 0.18 -0.04 1.99 2.11 3gaaA1 GLU 242 HG2 -0.01 -0.03 -0.00 -0.04 2.34 2.25 3gaaA1 GLU 242 HG3 -0.02 0.01 -0.13 -0.04 2.34 2.15 3gaaA1 LYS 243 H -0.04 0.39 0.05 -0.55 8.42 8.27 3gaaA1 LYS 243 HA -0.02 -0.05 0.45 -0.75 4.32 3.94 3gaaA1 LYS 243 HB2 -0.03 0.19 0.20 -0.04 1.87 2.19 3gaaA1 LYS 243 HB3 -0.02 -0.06 -0.02 -0.04 1.79 1.66 3gaaA1 LYS 243 HG2 -0.01 -0.07 0.09 -0.04 1.46 1.43 3gaaA1 LYS 243 HG3 -0.02 -0.01 0.14 -0.04 1.46 1.53 3gaaA1 LYS 243 HD2 -0.02 0.08 0.02 -0.04 1.69 1.73 3gaaA1 LYS 243 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 3gaaA1 LYS 243 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 3gaaA1 LYS 243 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.96 3gaaA1 GLN 244 H -0.05 0.47 -0.49 -0.55 8.47 7.85 3gaaA1 GLN 244 HA -0.02 -0.04 0.13 -0.75 4.36 3.67 3gaaA1 GLN 244 HB2 -0.06 0.12 0.05 -0.04 2.15 2.22 3gaaA1 GLN 244 HB3 -0.02 -0.05 -0.04 -0.04 2.02 1.87 3gaaA1 GLN 244 HG2 -0.02 -0.05 0.01 -0.04 2.40 2.30 3gaaA1 GLN 244 HG3 -0.04 0.03 -0.03 -0.04 2.39 2.30 3gaaA1 GLN 244 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 3gaaA1 GLN 244 HE22 0.00 -0.00 -0.03 -0.04 7.69 7.62 3gaaA1 LYS 245 H -0.02 0.37 -0.37 -0.55 8.42 7.85 3gaaA1 LYS 245 HA -0.01 -0.02 0.54 -0.75 4.32 4.07 3gaaA1 LYS 245 HB2 -0.01 -0.00 0.12 -0.04 1.87 1.94 3gaaA1 LYS 245 HB3 -0.01 -0.08 0.04 -0.04 1.79 1.71 3gaaA1 LYS 245 HG2 -0.01 -0.10 0.09 -0.04 1.46 1.40 3gaaA1 LYS 245 HG3 -0.02 0.15 0.15 -0.04 1.46 1.70 3gaaA1 LYS 245 HD2 -0.01 0.03 0.07 -0.04 1.69 1.74 3gaaA1 LYS 245 HD3 -0.01 -0.11 0.05 -0.04 1.68 1.57 3gaaA1 LYS 245 HE2 -0.02 0.02 0.15 -0.04 2.99 3.10 3gaaA1 LYS 245 HE3 -0.01 -0.11 0.05 -0.04 2.99 2.87 3gaaA1 GLU 246 H -0.01 0.27 -0.05 -0.55 8.60 8.27 3gaaA1 GLU 246 HA -0.00 0.11 0.36 -0.75 4.29 4.01 3gaaA1 GLU 246 HB2 -0.01 0.05 0.10 -0.04 2.09 2.20 3gaaA1 GLU 246 HB3 -0.00 -0.03 0.07 -0.04 1.99 1.99 3gaaA1 GLU 246 HG2 -0.00 -0.03 0.01 -0.04 2.34 2.28 3gaaA1 GLU 246 HG3 -0.00 0.01 -0.05 -0.04 2.34 2.25