============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 13 1.040 0.506 -8.348 27.256 -99.200 -91.000 TRP6 13 1.020 -0.953 -9.612 28.626 -99.200 -91.000 PHE 17 1.000 -4.349 -3.785 19.177 -99.200 -91.000 TYR 18 0.840 -4.718 0.751 21.382 -99.200 -91.000 PHE 19 1.000 5.780 0.971 17.584 -99.200 -91.000 HIS 20 0.900 0.313 -4.778 14.263 -99.200 -91.000 PHE 26 1.000 3.581 7.764 8.980 -99.200 -91.000 TYR 31 0.840 -0.279 10.055 6.642 -99.200 -91.000 PHE 34 1.000 1.213 8.382 13.674 -99.200 -91.000 PHE 72 1.000 7.066 33.149 18.236 -99.200 -91.000 PHE 95 1.000 15.751 2.394 17.304 -99.200 -91.000 PHE 123 1.000 9.840 31.853 -0.697 -99.200 -91.000 HIS 133 0.900 19.880 20.675 10.305 -99.200 -91.000 HIS 149 0.900 6.093 27.832 -5.324 -99.200 -91.000 PHE 155 1.000 9.229 16.779 -0.898 -99.200 -91.000 TYR 157 0.840 5.681 15.653 4.342 -99.200 -91.000 PHE 160 1.000 10.290 13.239 4.523 -99.200 -91.000 PHE 167 1.000 16.412 4.550 8.682 -99.200 -91.000 HIS 171 0.900 17.227 0.095 11.036 -99.200 -91.000 TYR 178 0.840 -1.369 -12.278 24.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h6pA1 ALA 43 HA -0.02 0.03 0.24 -0.75 4.34 3.85 1h6pA1 ALA 43 HB3 -0.01 0.01 0.06 -0.04 1.41 1.42 1h6pA1 GLY 44 H -0.01 0.23 0.14 -0.55 8.43 8.24 1h6pA1 GLY 44 HA2 -0.02 0.09 0.48 -0.51 4.01 4.04 1h6pA1 GLY 44 HA3 -0.02 0.09 0.35 -0.51 4.01 3.92 1h6pA1 GLU 45 H -0.01 0.21 -0.13 -0.55 8.60 8.12 1h6pA1 GLU 45 HA -0.02 0.09 0.45 -0.75 4.29 4.05 1h6pA1 GLU 45 HB2 -0.01 0.05 0.04 -0.04 2.09 2.13 1h6pA1 GLU 45 HB3 -0.01 0.04 0.03 -0.04 1.99 2.00 1h6pA1 GLU 45 HG2 -0.01 0.06 0.03 -0.04 2.34 2.38 1h6pA1 GLU 45 HG3 -0.01 0.01 0.02 -0.04 2.34 2.33 1h6pA1 ALA 46 H -0.02 0.19 -0.31 -0.55 8.40 7.71 1h6pA1 ALA 46 HA -0.03 0.08 0.45 -0.75 4.34 4.09 1h6pA1 ALA 46 HB3 -0.02 0.06 0.08 -0.04 1.41 1.48 1h6pA1 ARG 47 H -0.04 0.36 -0.26 -0.55 8.46 7.97 1h6pA1 ARG 47 HA -0.06 0.05 0.47 -0.75 4.34 4.04 1h6pA1 LEU 48 H -0.05 0.42 -0.17 -0.55 8.37 8.01 1h6pA1 LEU 48 HA -0.12 0.03 0.47 -0.75 4.35 3.98 1h6pA1 LEU 48 HB2 -0.04 0.12 0.21 -0.04 1.64 1.89 1h6pA1 LEU 48 HB3 -0.05 -0.03 0.03 -0.04 1.64 1.55 1h6pA1 LEU 48 HG -0.04 0.17 0.10 -0.04 1.64 1.84 1h6pA1 LEU 48 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1h6pA1 LEU 48 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.82 1h6pA1 GLU 49 H -0.05 0.50 -0.15 -0.55 8.60 8.36 1h6pA1 GLU 49 HA -0.05 -0.01 0.39 -0.75 4.29 3.87 1h6pA1 GLU 49 HB2 -0.03 0.05 0.14 -0.04 2.09 2.21 1h6pA1 GLU 49 HB3 -0.04 0.12 0.13 -0.04 1.99 2.17 1h6pA1 GLU 49 HG2 -0.02 0.03 -0.05 -0.04 2.34 2.25 1h6pA1 GLU 49 HG3 -0.01 -0.05 0.07 -0.04 2.34 2.31 1h6pA1 GLU 50 H -0.08 0.35 -0.37 -0.55 8.60 7.95 1h6pA1 GLU 50 HA -0.07 0.23 0.40 -0.75 4.29 4.10 1h6pA1 GLU 50 HB2 -0.09 0.10 0.12 -0.04 2.09 2.18 1h6pA1 GLU 50 HB3 -0.08 -0.07 -0.23 -0.04 1.99 1.57 1h6pA1 GLU 50 HG2 -0.05 -0.11 -0.28 -0.04 2.34 1.86 1h6pA1 GLU 50 HG3 -0.05 0.14 0.03 -0.04 2.34 2.42 1h6pA1 ALA 51 H -0.21 0.45 -0.20 -0.55 8.40 7.89 1h6pA1 ALA 51 HA -0.41 0.02 0.41 -0.75 4.34 3.61 1h6pA1 ALA 51 HB3 -0.51 0.03 0.13 -0.04 1.41 1.02 1h6pA1 VAL 52 H -0.28 0.52 -0.14 -0.55 8.24 7.79 1h6pA1 VAL 52 HA -0.21 -0.02 0.48 -0.75 4.13 3.62 1h6pA1 VAL 52 HB -0.03 0.12 0.15 -0.04 2.12 2.32 1h6pA1 VAL 52 HG13 0.16 -0.02 -0.05 -0.04 0.97 1.02 1h6pA1 VAL 52 HG23 -0.04 0.06 0.03 -0.04 0.95 0.97 1h6pA1 ASN 53 H -0.08 0.70 -0.04 -0.55 8.53 8.56 1h6pA1 ASN 53 HA 0.06 -0.06 0.34 -0.75 4.76 4.34 1h6pA1 ASN 53 HB2 -0.04 0.16 0.18 -0.04 2.88 3.14 1h6pA1 ASN 53 HB3 0.01 -0.00 -0.03 -0.04 2.79 2.73 1h6pA1 ASN 53 HD21 -0.01 -0.17 -0.04 -0.04 7.03 6.77 1h6pA1 ASN 53 HD22 -0.02 0.55 0.01 -0.04 7.74 8.24 1h6pA1 ARG 54 H -0.12 0.47 -0.39 -0.55 8.46 7.88 1h6pA1 ARG 54 HA 0.04 0.07 0.54 -0.75 4.34 4.23 1h6pA1 ARG 54 HB2 -0.19 0.15 0.19 -0.04 1.90 2.00 1h6pA1 ARG 54 HB3 0.00 -0.10 0.02 -0.04 1.80 1.68 1h6pA1 ARG 54 HG2 -0.01 -0.04 0.10 -0.04 1.67 1.68 1h6pA1 ARG 54 HG3 -0.06 0.10 0.05 -0.04 1.67 1.73 1h6pA1 ARG 54 HD2 -0.05 -0.11 0.06 -0.04 3.22 3.08 1h6pA1 ARG 54 HD3 -0.04 0.03 0.14 -0.04 3.22 3.31 1h6pA1 TRP 55 H 0.03 0.48 -0.03 -0.55 7.97 7.91 1h6pA1 TRP 55 HA 0.11 -0.04 0.48 -0.75 4.62 4.41 1h6pA1 TRP 55 HB2 0.09 0.17 0.23 -0.04 3.23 3.68 1h6pA1 TRP 55 HB3 0.13 -0.16 0.03 -0.04 3.23 3.19 1h6pA1 TRP 55 HD1 0.07 -0.04 0.02 -0.04 7.22 7.22 1h6pA1 TRP 55 HE1 -0.14 -0.01 0.02 -0.04 10.20 10.03 1h6pA1 TRP 55 HE3 0.12 -0.00 0.01 -0.04 7.59 7.67 1h6pA1 TRP 55 HZ2 -0.28 -0.00 -0.01 -0.04 7.44 7.11 1h6pA1 TRP 55 HZ3 0.11 -0.00 -0.03 -0.04 7.13 7.16 1h6pA1 TRP 55 HH2 -0.02 -0.00 -0.03 -0.04 7.19 7.10 1h6pA1 VAL 56 H 0.27 0.75 -0.05 -0.55 8.24 8.66 1h6pA1 VAL 56 HA 0.21 -0.06 0.40 -0.75 4.13 3.93 1h6pA1 VAL 56 HB 0.20 0.16 0.12 -0.04 2.12 2.55 1h6pA1 VAL 56 HG13 0.42 -0.01 -0.10 -0.04 0.97 1.24 1h6pA1 VAL 56 HG23 0.18 0.03 -0.02 -0.04 0.95 1.11 1h6pA1 LEU 57 H 0.19 0.68 -0.12 -0.55 8.37 8.57 1h6pA1 LEU 57 HA 0.24 -0.02 0.34 -0.75 4.35 4.16 1h6pA1 LEU 57 HB2 0.11 0.13 0.12 -0.04 1.64 1.96 1h6pA1 LEU 57 HB3 0.11 0.08 0.16 -0.04 1.64 1.95 1h6pA1 LEU 57 HG 0.07 -0.08 -0.15 -0.04 1.64 1.45 1h6pA1 LEU 57 HD13 0.08 -0.02 0.01 -0.04 0.93 0.96 1h6pA1 LEU 57 HD23 0.01 0.02 -0.06 -0.04 0.89 0.82 1h6pA1 LYS 58 H 0.21 0.60 -0.14 -0.55 8.42 8.54 1h6pA1 LYS 58 HA 0.24 0.04 0.51 -0.75 4.32 4.36 1h6pA1 LYS 58 HB2 0.24 0.03 0.21 -0.04 1.87 2.31 1h6pA1 LYS 58 HB3 0.20 -0.08 0.08 -0.04 1.79 1.95 1h6pA1 LYS 58 HG2 0.13 -0.03 0.08 -0.04 1.46 1.60 1h6pA1 LYS 58 HG3 0.14 0.19 0.15 -0.04 1.46 1.90 1h6pA1 LYS 58 HD2 0.24 -0.04 0.00 -0.04 1.69 1.86 1h6pA1 LYS 58 HD3 0.16 -0.06 0.04 -0.04 1.68 1.77 1h6pA1 LYS 58 HE2 0.07 0.00 0.06 -0.04 2.99 3.08 1h6pA1 LYS 58 HE3 0.09 0.06 0.05 -0.04 2.99 3.15 1h6pA1 PHE 59 H 0.28 0.68 -0.06 -0.55 8.34 8.69 1h6pA1 PHE 59 HA -0.03 -0.06 0.51 -0.75 4.62 4.29 1h6pA1 PHE 59 HB2 -0.10 -0.12 0.13 -0.04 3.15 3.02 1h6pA1 PHE 59 HB3 -0.25 0.18 0.23 -0.04 3.06 3.18 1h6pA1 PHE 59 HD2 -0.82 -0.05 -0.05 -0.04 7.28 6.32 1h6pA1 PHE 59 HE2 -0.24 0.01 -0.07 -0.04 7.38 7.04 1h6pA1 PHE 59 HZ -0.08 0.03 -0.06 -0.04 7.32 7.16 1h6pA1 TYR 60 H 0.13 0.71 -0.00 -0.55 8.29 8.58 1h6pA1 TYR 60 HA -0.16 -0.04 0.43 -0.75 4.56 4.04 1h6pA1 TYR 60 HB2 0.13 0.15 0.10 -0.04 3.06 3.40 1h6pA1 TYR 60 HB3 0.06 -0.02 0.02 -0.04 2.98 3.00 1h6pA1 TYR 60 HD2 0.12 0.03 -0.03 -0.04 7.15 7.23 1h6pA1 TYR 60 HE2 0.20 -0.02 -0.03 -0.04 6.85 6.96 1h6pA1 PHE 61 H 0.29 0.48 -0.33 -0.55 8.34 8.23 1h6pA1 PHE 61 HA 0.07 -0.00 0.42 -0.75 4.62 4.36 1h6pA1 PHE 61 HB2 0.08 0.12 0.14 -0.04 3.15 3.45 1h6pA1 PHE 61 HB3 0.08 0.11 0.21 -0.04 3.06 3.42 1h6pA1 PHE 61 HD2 0.07 0.01 0.03 -0.04 7.28 7.35 1h6pA1 PHE 61 HE2 0.06 -0.02 -0.02 -0.04 7.38 7.36 1h6pA1 PHE 61 HZ 0.05 0.00 -0.05 -0.04 7.32 7.28 1h6pA1 HIS 62 H 0.12 0.57 -0.06 -0.55 8.41 8.49 1h6pA1 HIS 62 HA -0.27 0.03 0.44 -0.75 4.63 4.08 1h6pA1 HIS 62 HB2 -0.06 0.05 0.20 -0.04 3.26 3.41 1h6pA1 HIS 62 HB3 -0.24 0.15 0.28 -0.04 3.20 3.35 1h6pA1 HIS 62 HD2 -0.05 0.12 0.02 -0.04 6.97 7.02 1h6pA1 HIS 62 HE1 -0.07 -0.02 -0.04 -0.04 7.75 7.58 1h6pA1 GLU 63 H -0.22 0.50 -0.14 -0.55 8.60 8.19 1h6pA1 GLU 63 HA -0.14 0.02 0.51 -0.75 4.29 3.93 1h6pA1 GLU 63 HB2 -0.15 0.08 0.11 -0.04 2.09 2.10 1h6pA1 GLU 63 HB3 -0.05 -0.06 0.01 -0.04 1.99 1.86 1h6pA1 GLU 63 HG2 -1.05 0.13 0.01 -0.04 2.34 1.39 1h6pA1 GLU 63 HG3 -0.48 -0.03 -0.03 -0.04 2.34 1.76 1h6pA1 ALA 64 H -0.03 0.67 -0.17 -0.55 8.40 8.32 1h6pA1 ALA 64 HA 0.13 -0.03 0.46 -0.75 4.34 4.15 1h6pA1 ALA 64 HB3 0.09 0.04 0.10 -0.04 1.41 1.60 1h6pA1 LEU 65 H -0.22 0.58 -0.14 -0.55 8.37 8.04 1h6pA1 LEU 65 HA -0.06 -0.00 0.39 -0.75 4.35 3.93 1h6pA1 LEU 65 HB2 -0.37 0.16 0.12 -0.04 1.64 1.51 1h6pA1 LEU 65 HB3 -0.24 -0.04 -0.01 -0.04 1.64 1.31 1h6pA1 LEU 65 HG -0.88 0.21 0.05 -0.04 1.64 0.98 1h6pA1 LEU 65 HD13 -0.53 -0.01 -0.04 -0.04 0.93 0.31 1h6pA1 LEU 65 HD23 -0.26 -0.03 -0.05 -0.04 0.89 0.51 1h6pA1 ARG 66 H -0.20 0.43 -0.22 -0.55 8.46 7.92 1h6pA1 ARG 66 HA -0.12 0.04 0.42 -0.75 4.34 3.92 1h6pA1 ARG 66 HB2 -0.29 0.11 0.13 -0.04 1.90 1.81 1h6pA1 ARG 66 HB3 -0.11 0.06 0.14 -0.04 1.80 1.85 1h6pA1 ARG 66 HG2 -0.06 -0.03 -0.13 -0.04 1.67 1.42 1h6pA1 ARG 66 HG3 -0.09 -0.01 0.03 -0.04 1.67 1.56 1h6pA1 ARG 66 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.13 1h6pA1 ARG 66 HD3 -0.04 0.02 -0.01 -0.04 3.22 3.14 1h6pA1 ALA 67 H 0.02 0.63 -0.20 -0.55 8.40 8.30 1h6pA1 ALA 67 HA -0.02 -0.01 0.37 -0.75 4.34 3.93 1h6pA1 ALA 67 HB3 0.12 0.05 0.07 -0.04 1.41 1.62 1h6pA1 PHE 68 H 0.23 0.66 -0.14 -0.55 8.34 8.53 1h6pA1 PHE 68 HA -0.10 -0.06 0.26 -0.75 4.62 3.97 1h6pA1 PHE 68 HB2 -0.14 0.12 0.11 -0.04 3.15 3.20 1h6pA1 PHE 68 HB3 -0.11 0.09 0.07 -0.04 3.06 3.07 1h6pA1 PHE 68 HD2 -0.79 0.02 -0.17 -0.04 7.28 6.30 1h6pA1 PHE 68 HE2 -0.33 0.07 -0.09 -0.04 7.38 6.99 1h6pA1 PHE 68 HZ -0.26 -0.04 -0.05 -0.04 7.32 6.93 1h6pA1 ARG 69 H 0.06 0.70 -0.20 -0.55 8.46 8.47 1h6pA1 ARG 69 HA 0.06 -0.01 0.37 -0.75 4.34 4.00 1h6pA1 ARG 69 HB2 -0.03 0.17 0.13 -0.04 1.90 2.13 1h6pA1 ARG 69 HB3 -0.05 0.05 0.05 -0.04 1.80 1.81 1h6pA1 ARG 69 HG2 -0.03 -0.03 0.04 -0.04 1.67 1.60 1h6pA1 ARG 69 HG3 -0.02 -0.04 0.04 -0.04 1.67 1.61 1h6pA1 ARG 69 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.08 1h6pA1 ARG 69 HD3 -0.05 -0.03 -0.02 -0.04 3.22 3.08 1h6pA1 GLY 70 H -0.09 0.40 -0.43 -0.55 8.43 7.76 1h6pA1 GLY 70 HA2 -0.09 0.11 0.68 -0.51 4.01 4.19 1h6pA1 GLY 70 HA3 -0.10 -0.02 0.33 -0.51 4.01 3.71 1h6pA1 SER 71 H -0.30 0.51 -0.53 -0.55 8.46 7.59 1h6pA1 SER 71 HA -1.16 0.05 0.31 -0.75 4.49 2.93 1h6pA1 SER 71 HB2 -0.24 0.17 -0.06 -0.04 3.95 3.78 1h6pA1 SER 71 HB3 -0.37 -0.11 0.21 -0.04 3.93 3.62 1h6pA1 ARG 72 H -0.33 0.64 -0.35 -0.55 8.46 7.86 1h6pA1 ARG 72 HA -0.21 0.11 0.74 -0.75 4.34 4.23 1h6pA1 ARG 72 HB2 -0.09 0.04 0.19 -0.04 1.90 2.00 1h6pA1 ARG 72 HB3 -0.05 -0.18 0.15 -0.04 1.80 1.68 1h6pA1 ARG 72 HG2 -0.09 -0.00 0.00 -0.04 1.67 1.54 1h6pA1 ARG 72 HG3 -0.13 0.24 -0.10 -0.04 1.67 1.64 1h6pA1 ARG 72 HD2 -0.03 -0.08 0.02 -0.04 3.22 3.09 1h6pA1 ARG 72 HD3 -0.05 0.03 0.01 -0.04 3.22 3.17 1h6pA1 TYR 73 H -0.44 0.46 -0.18 -0.55 8.29 7.58 1h6pA1 TYR 73 HA 0.01 0.07 0.32 -0.75 4.56 4.21 1h6pA1 TYR 73 HB2 -0.05 0.02 0.05 -0.04 3.06 3.05 1h6pA1 TYR 73 HB3 -0.02 0.04 0.04 -0.04 2.98 3.00 1h6pA1 TYR 73 HD2 -0.38 -0.02 -0.01 -0.04 7.15 6.70 1h6pA1 TYR 73 HE2 -1.11 0.01 0.02 -0.04 6.85 5.73 1h6pA1 GLY 74 H 0.06 0.13 -0.21 -0.55 8.43 7.86 1h6pA1 GLY 74 HA2 0.10 0.12 0.42 -0.51 4.01 4.13 1h6pA1 GLY 74 HA3 0.05 0.08 0.25 -0.51 4.01 3.89 1h6pA1 ASP 75 H 0.05 0.14 -0.21 -0.55 8.40 7.82 1h6pA1 ASP 75 HA 0.04 0.06 0.43 -0.75 4.63 4.41 1h6pA1 ASP 75 HB2 0.04 0.14 0.11 -0.04 2.71 2.97 1h6pA1 ASP 75 HB3 0.05 0.01 0.01 -0.04 2.70 2.73 1h6pA1 PHE 76 H 0.22 0.46 -0.20 -0.55 8.34 8.27 1h6pA1 PHE 76 HA 0.09 0.02 0.37 -0.75 4.62 4.34 1h6pA1 PHE 76 HB2 0.16 0.00 -0.02 -0.04 3.15 3.25 1h6pA1 PHE 76 HB3 0.17 0.11 0.13 -0.04 3.06 3.43 1h6pA1 PHE 76 HD2 0.19 0.11 -0.05 -0.04 7.28 7.49 1h6pA1 PHE 76 HE2 0.13 0.00 -0.14 -0.04 7.38 7.33 1h6pA1 PHE 76 HZ 0.10 0.05 -0.15 -0.04 7.32 7.29 1h6pA1 ARG 77 H 0.23 0.60 -0.19 -0.55 8.46 8.55 1h6pA1 ARG 77 HA -0.09 0.02 0.37 -0.75 4.34 3.89 1h6pA1 ARG 77 HB2 0.08 0.12 0.16 -0.04 1.90 2.22 1h6pA1 ARG 77 HB3 0.05 -0.04 -0.01 -0.04 1.80 1.76 1h6pA1 ARG 77 HG2 0.23 -0.04 0.02 -0.04 1.67 1.84 1h6pA1 ARG 77 HG3 0.25 0.24 0.07 -0.04 1.67 2.19 1h6pA1 ARG 77 HD2 0.08 -0.02 -0.02 -0.04 3.22 3.22 1h6pA1 ARG 77 HD3 0.11 0.00 -0.04 -0.04 3.22 3.25 1h6pA1 GLN 78 H 0.01 0.44 -0.18 -0.55 8.47 8.20 1h6pA1 GLN 78 HA -0.03 0.03 0.45 -0.75 4.36 4.05 1h6pA1 GLN 78 HB2 0.00 0.06 0.14 -0.04 2.15 2.31 1h6pA1 GLN 78 HB3 -0.01 -0.04 0.03 -0.04 2.02 1.95 1h6pA1 GLN 78 HG2 0.00 -0.04 0.02 -0.04 2.40 2.34 1h6pA1 GLN 78 HG3 0.02 0.31 0.10 -0.04 2.39 2.78 1h6pA1 GLN 78 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.90 1h6pA1 GLN 78 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1h6pA1 ILE 79 H -0.06 0.75 -0.06 -0.55 8.25 8.33 1h6pA1 ILE 79 HA -0.10 0.00 0.49 -0.75 4.18 3.82 1h6pA1 ILE 79 HB -0.05 0.09 0.13 -0.04 1.89 2.02 1h6pA1 ILE 79 HG12 0.11 -0.05 -0.01 -0.04 1.49 1.50 1h6pA1 ILE 79 HG13 0.03 0.08 0.03 -0.04 1.21 1.31 1h6pA1 ILE 79 HG23 0.11 -0.02 -0.07 -0.04 0.93 0.91 1h6pA1 ILE 79 HD13 0.08 -0.04 -0.22 -0.04 0.88 0.66 1h6pA1 ARG 80 H -0.29 0.76 -0.06 -0.55 8.46 8.31 1h6pA1 ARG 80 HA -0.16 -0.02 0.38 -0.75 4.34 3.79 1h6pA1 ARG 80 HB2 -0.82 0.09 0.10 -0.04 1.90 1.24 1h6pA1 ARG 80 HB3 -0.28 0.14 0.13 -0.04 1.80 1.75 1h6pA1 ARG 80 HG2 -0.12 -0.06 0.01 -0.04 1.67 1.46 1h6pA1 ARG 80 HG3 -0.22 0.00 -0.04 -0.04 1.67 1.38 1h6pA1 ARG 80 HD2 -0.06 -0.06 -0.32 -0.04 3.22 2.74 1h6pA1 ARG 80 HD3 -0.01 -0.01 -0.09 -0.04 3.22 3.07 1h6pA1 ASP 81 H -0.10 0.48 -0.28 -0.55 8.40 7.95 1h6pA1 ASP 81 HA -0.05 0.01 0.45 -0.75 4.63 4.29 1h6pA1 ASP 81 HB2 -0.05 0.11 0.11 -0.04 2.71 2.84 1h6pA1 ASP 81 HB3 -0.04 -0.06 0.04 -0.04 2.70 2.60 1h6pA1 ILE 82 H -0.12 0.43 -0.25 -0.55 8.25 7.76 1h6pA1 ILE 82 HA -0.11 0.01 0.46 -0.75 4.18 3.79 1h6pA1 ILE 82 HB -0.34 0.19 0.22 -0.04 1.89 1.92 1h6pA1 ILE 82 HG12 -0.17 -0.06 0.04 -0.04 1.49 1.26 1h6pA1 ILE 82 HG13 -0.16 0.25 0.14 -0.04 1.21 1.40 1h6pA1 ILE 82 HG23 -0.47 -0.03 -0.12 -0.04 0.93 0.27 1h6pA1 ILE 82 HD13 -0.36 -0.03 0.00 -0.04 0.88 0.45 1h6pA1 MET 83 H -0.08 0.54 -0.10 -0.55 8.47 8.28 1h6pA1 MET 83 HA 0.03 -0.01 0.36 -0.75 4.52 4.14 1h6pA1 MET 83 HB2 -0.00 0.13 0.13 -0.04 2.15 2.37 1h6pA1 MET 83 HB3 0.05 -0.03 -0.00 -0.04 2.03 2.01 1h6pA1 MET 83 HG2 0.17 -0.02 -0.01 -0.04 2.63 2.73 1h6pA1 MET 83 HG3 0.05 0.11 0.00 -0.04 2.56 2.69 1h6pA1 MET 83 HE3 0.23 0.03 -0.03 -0.04 2.10 2.29 1h6pA1 GLN 84 H -0.03 0.49 -0.23 -0.55 8.47 8.15 1h6pA1 GLN 84 HA -0.00 0.02 0.41 -0.75 4.36 4.03 1h6pA1 GLN 84 HB2 -0.02 0.06 0.09 -0.04 2.15 2.25 1h6pA1 GLN 84 HB3 -0.02 0.09 0.11 -0.04 2.02 2.16 1h6pA1 GLN 84 HG2 -0.00 -0.03 -0.03 -0.04 2.40 2.30 1h6pA1 GLN 84 HG3 -0.00 -0.01 -0.15 -0.04 2.39 2.19 1h6pA1 GLN 84 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 1h6pA1 GLN 84 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 1h6pA1 ALA 85 H -0.02 0.46 -0.21 -0.55 8.40 8.08 1h6pA1 ALA 85 HA -0.01 0.02 0.45 -0.75 4.34 4.04 1h6pA1 ALA 85 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 1h6pA1 LEU 86 H -0.00 0.37 -0.29 -0.55 8.37 7.89 1h6pA1 LEU 86 HA 0.02 0.00 0.46 -0.75 4.35 4.08 1h6pA1 LEU 86 HB2 0.04 0.13 0.16 -0.04 1.64 1.93 1h6pA1 LEU 86 HB3 0.05 -0.00 -0.06 -0.04 1.64 1.59 1h6pA1 LEU 86 HG 0.03 0.01 -0.02 -0.04 1.64 1.62 1h6pA1 LEU 86 HD13 0.15 -0.03 -0.17 -0.04 0.93 0.84 1h6pA1 LEU 86 HD23 0.08 -0.01 0.02 -0.04 0.89 0.94 1h6pA1 LEU 87 H 0.01 0.42 -0.20 -0.55 8.37 8.05 1h6pA1 LEU 87 HA 0.01 0.05 0.32 -0.75 4.35 3.98 1h6pA1 LEU 87 HB2 0.00 0.13 0.07 -0.04 1.64 1.80 1h6pA1 LEU 87 HB3 0.00 -0.07 0.07 -0.04 1.64 1.60 1h6pA1 LEU 87 HG 0.01 0.42 0.09 -0.04 1.64 2.12 1h6pA1 LEU 87 HD13 0.01 -0.04 -0.04 -0.04 0.93 0.82 1h6pA1 LEU 87 HD23 0.00 -0.03 -0.04 -0.04 0.89 0.78 1h6pA1 VAL 88 H 0.00 0.26 -0.56 -0.55 8.24 7.40 1h6pA1 VAL 88 HA -0.00 0.07 0.57 -0.75 4.13 4.01 1h6pA1 VAL 88 HB -0.00 -0.09 0.09 -0.04 2.12 2.08 1h6pA1 VAL 88 HG13 0.00 0.02 -0.00 -0.04 0.97 0.94 1h6pA1 VAL 88 HG23 0.00 0.08 -0.09 -0.04 0.95 0.90 1h6pA1 ARG 89 H 0.00 0.40 -0.25 -0.55 8.46 8.07 1h6pA1 ARG 89 HA -0.00 0.02 0.54 -0.75 4.34 4.15 1h6pA1 ARG 89 HB2 0.01 0.19 0.07 -0.04 1.90 2.13 1h6pA1 ARG 89 HB3 -0.00 -0.04 0.07 -0.04 1.80 1.79 1h6pA1 ARG 89 HG2 0.00 -0.02 0.01 -0.04 1.67 1.62 1h6pA1 ARG 89 HG3 0.01 -0.03 0.07 -0.04 1.67 1.67 1h6pA1 ARG 89 HD2 0.01 -0.06 0.00 -0.04 3.22 3.13 1h6pA1 ARG 89 HD3 0.00 -0.02 0.03 -0.04 3.22 3.19 1h6pA1 PRO 90 HA -0.02 0.04 0.45 -0.51 4.44 4.41 1h6pA1 PRO 90 HB2 -0.03 -0.08 0.03 -0.04 2.28 2.16 1h6pA1 PRO 90 HB3 -0.02 0.03 0.12 -0.04 2.02 2.11 1h6pA1 PRO 90 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 1h6pA1 PRO 90 HG3 -0.02 -0.00 0.09 -0.04 2.03 2.06 1h6pA1 PRO 90 HD2 -0.01 0.07 0.22 -0.04 3.68 3.91 1h6pA1 PRO 90 HD3 -0.01 0.13 0.19 -0.04 3.65 3.92 1h6pA1 LEU 91 H -0.02 0.15 0.14 -0.55 8.37 8.10 1h6pA1 LEU 91 HA -0.03 0.21 0.86 -0.75 4.35 4.63 1h6pA1 LEU 91 HB2 -0.02 0.01 0.04 -0.04 1.64 1.63 1h6pA1 LEU 91 HB3 -0.02 -0.05 0.05 -0.04 1.64 1.57 1h6pA1 LEU 91 HG -0.01 0.28 -0.28 -0.04 1.64 1.59 1h6pA1 LEU 91 HD13 -0.00 -0.02 -0.13 -0.04 0.93 0.74 1h6pA1 LEU 91 HD23 0.00 -0.01 -0.20 -0.04 0.89 0.65 1h6pA1 GLY 92 H -0.04 -0.00 -0.21 -0.55 8.43 7.64 1h6pA1 GLY 92 HA2 -0.04 0.02 0.15 -0.51 4.01 3.64 1h6pA1 GLY 92 HA3 -0.06 0.12 0.18 -0.51 4.01 3.74 1h6pA1 VAL 97 HA -0.05 0.07 0.24 -0.75 4.13 3.63 1h6pA1 VAL 97 HB -0.08 -0.09 0.16 -0.04 2.12 2.06 1h6pA1 VAL 97 HG13 -0.03 0.04 0.09 -0.04 0.97 1.03 1h6pA1 VAL 97 HG23 -0.12 -0.20 0.05 -0.04 0.95 0.65 1h6pA1 SER 98 H -0.07 0.19 0.13 -0.55 8.46 8.16 1h6pA1 SER 98 HA -0.04 0.14 0.51 -0.75 4.49 4.34 1h6pA1 SER 98 HB2 -0.08 0.03 0.06 -0.04 3.95 3.92 1h6pA1 SER 98 HB3 -0.04 0.03 0.10 -0.04 3.93 3.99 1h6pA1 ARG 99 H -0.12 0.06 -0.18 -0.55 8.46 7.67 1h6pA1 ARG 99 HA -0.01 0.15 0.51 -0.75 4.34 4.24 1h6pA1 ARG 99 HB2 -0.09 -0.03 0.05 -0.04 1.90 1.79 1h6pA1 ARG 99 HB3 -0.19 0.11 0.02 -0.04 1.80 1.70 1h6pA1 ARG 99 HG2 -0.57 0.09 -0.01 -0.04 1.67 1.15 1h6pA1 ARG 99 HG3 -0.22 -0.13 0.08 -0.04 1.67 1.36 1h6pA1 ARG 99 HD2 -0.24 0.00 0.04 -0.04 3.22 2.99 1h6pA1 ARG 99 HD3 -0.15 -0.03 0.04 -0.04 3.22 3.04 1h6pA1 LEU 100 H -0.17 0.09 -0.16 -0.55 8.37 7.58 1h6pA1 LEU 100 HA -0.74 0.03 0.35 -0.75 4.35 3.22 1h6pA1 LEU 100 HB2 -0.54 -0.05 0.11 -0.04 1.64 1.13 1h6pA1 LEU 100 HB3 -0.30 0.33 0.13 -0.04 1.64 1.76 1h6pA1 LEU 100 HG -1.90 -0.08 0.03 -0.04 1.64 -0.36 1h6pA1 LEU 100 HD13 -0.15 0.05 -0.04 -0.04 0.93 0.75 1h6pA1 LEU 100 HD23 -0.20 0.01 -0.28 -0.04 0.89 0.38 1h6pA1 LEU 101 H -0.10 0.27 -0.54 -0.55 8.37 7.46 1h6pA1 LEU 101 HA -0.04 0.05 0.39 -0.75 4.35 4.00 1h6pA1 ARG 102 H 0.07 0.42 -0.13 -0.55 8.46 8.26 1h6pA1 ARG 102 HA 0.07 0.02 0.44 -0.75 4.34 4.11 1h6pA1 ARG 102 HB2 0.28 0.11 0.14 -0.04 1.90 2.38 1h6pA1 ARG 102 HB3 0.11 -0.04 -0.03 -0.04 1.80 1.80 1h6pA1 ARG 102 HG2 0.10 0.19 0.11 -0.04 1.67 2.04 1h6pA1 ARG 102 HG3 0.19 0.00 -0.04 -0.04 1.67 1.78 1h6pA1 ARG 102 HD2 0.07 -0.03 0.01 -0.04 3.22 3.23 1h6pA1 ARG 102 HD3 0.06 -0.03 -0.02 -0.04 3.22 3.18 1h6pA1 VAL 103 H 0.12 0.59 -0.20 -0.55 8.24 8.20 1h6pA1 VAL 103 HA 0.04 0.02 0.41 -0.75 4.13 3.84 1h6pA1 VAL 103 HB 0.28 0.09 0.08 -0.04 2.12 2.54 1h6pA1 VAL 103 HG13 0.16 -0.01 -0.15 -0.04 0.97 0.93 1h6pA1 VAL 103 HG23 0.18 0.05 -0.04 -0.04 0.95 1.10 1h6pA1 MET 104 H 0.14 0.53 -0.15 -0.55 8.47 8.44 1h6pA1 MET 104 HA 0.28 -0.02 0.30 -0.75 4.52 4.32 1h6pA1 MET 104 HB2 0.09 0.16 0.13 -0.04 2.15 2.49 1h6pA1 MET 104 HB3 0.12 -0.05 -0.05 -0.04 2.03 2.02 1h6pA1 MET 104 HG2 0.26 0.22 0.10 -0.04 2.63 3.17 1h6pA1 MET 104 HG3 0.16 -0.02 -0.00 -0.04 2.56 2.66 1h6pA1 MET 104 HE3 -0.09 -0.01 -0.01 -0.04 2.10 1.95 1h6pA1 GLN 105 H 0.08 0.45 -0.37 -0.55 8.47 8.09 1h6pA1 GLN 105 HA 0.08 0.01 0.39 -0.75 4.36 4.08 1h6pA1 GLN 105 HB2 0.05 0.26 0.17 -0.04 2.15 2.59 1h6pA1 GLN 105 HB3 0.05 0.05 0.11 -0.04 2.02 2.19 1h6pA1 GLN 105 HG2 0.04 -0.06 -0.06 -0.04 2.40 2.29 1h6pA1 GLN 105 HG3 0.05 -0.01 0.01 -0.04 2.39 2.39 1h6pA1 GLN 105 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 1h6pA1 GLN 105 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.64 1h6pA1 CYS 106 H 0.05 0.71 -0.05 -0.55 8.50 8.66 1h6pA1 CYS 106 HA 0.02 -0.04 0.38 -0.75 4.58 4.19 1h6pA1 CYS 106 HB2 0.01 0.11 0.10 -0.04 2.97 3.15 1h6pA1 CYS 106 HB3 -0.02 0.08 0.13 -0.04 2.97 3.12 1h6pA1 LEU 107 H 0.00 0.80 -0.09 -0.55 8.37 8.54 1h6pA1 LEU 107 HA -0.25 -0.05 0.33 -0.75 4.35 3.63 1h6pA1 LEU 107 HB2 0.11 0.11 0.06 -0.04 1.64 1.88 1h6pA1 LEU 107 HB3 -0.56 -0.07 -0.03 -0.04 1.64 0.94 1h6pA1 LEU 107 HG -0.18 0.15 -0.01 -0.04 1.64 1.56 1h6pA1 LEU 107 HD13 -0.26 -0.01 -0.11 -0.04 0.93 0.50 1h6pA1 LEU 107 HD23 -1.04 -0.03 -0.05 -0.04 0.89 -0.28 1h6pA1 SER 108 H 0.17 0.55 -0.40 -0.55 8.46 8.24 1h6pA1 SER 108 HA 0.39 -0.03 0.40 -0.75 4.49 4.49 1h6pA1 SER 108 HB2 0.14 0.18 0.19 -0.04 3.95 4.41 1h6pA1 SER 108 HB3 0.14 -0.08 -0.04 -0.04 3.93 3.91 1h6pA1 ARG 109 H 0.09 0.55 -0.07 -0.55 8.46 8.47 1h6pA1 ARG 109 HA 0.07 0.02 0.42 -0.75 4.34 4.09 1h6pA1 ARG 109 HB2 0.06 0.07 0.10 -0.04 1.90 2.09 1h6pA1 ARG 109 HB3 0.06 0.11 -0.05 -0.04 1.80 1.88 1h6pA1 ARG 109 HG2 0.06 0.25 0.03 -0.04 1.67 1.97 1h6pA1 ARG 109 HG3 0.04 -0.07 -0.19 -0.04 1.67 1.41 1h6pA1 ARG 109 HD2 0.04 -0.03 0.01 -0.04 3.22 3.20 1h6pA1 ARG 109 HD3 0.05 -0.02 -0.06 -0.04 3.22 3.16 1h6pA1 ILE 110 H 0.06 0.55 -0.14 -0.55 8.25 8.18 1h6pA1 ILE 110 HA 0.23 -0.03 0.36 -0.75 4.18 3.98 1h6pA1 ILE 110 HB -0.01 0.13 0.11 -0.04 1.89 2.08 1h6pA1 ILE 110 HG12 0.01 -0.07 -0.02 -0.04 1.49 1.36 1h6pA1 ILE 110 HG13 0.01 0.09 0.03 -0.04 1.21 1.30 1h6pA1 ILE 110 HG23 -0.10 -0.02 -0.12 -0.04 0.93 0.66 1h6pA1 ILE 110 HD13 -0.23 -0.01 -0.10 -0.04 0.88 0.50 1h6pA1 GLU 111 H 0.12 0.67 -0.15 -0.55 8.60 8.70 1h6pA1 GLU 111 HA -0.15 -0.03 0.34 -0.75 4.29 3.69 1h6pA1 GLU 111 HB2 0.07 0.09 0.12 -0.04 2.09 2.33 1h6pA1 GLU 111 HB3 0.17 0.12 0.09 -0.04 1.99 2.34 1h6pA1 GLU 111 HG2 -0.34 -0.08 0.07 -0.04 2.34 1.96 1h6pA1 GLU 111 HG3 0.21 -0.03 -0.00 -0.04 2.34 2.47 1h6pA1 GLU 112 H 0.08 0.41 -0.44 -0.55 8.60 8.10 1h6pA1 GLU 112 HA -0.01 0.09 0.86 -0.75 4.29 4.47 1h6pA1 GLU 112 HB2 0.02 -0.08 0.17 -0.04 2.09 2.15 1h6pA1 GLU 112 HB3 0.05 -0.02 0.04 -0.04 1.99 2.02 1h6pA1 GLU 112 HG2 0.08 0.46 0.19 -0.04 2.34 3.03 1h6pA1 GLU 112 HG3 0.05 0.02 -0.07 -0.04 2.34 2.30 1h6pA1 GLY 113 H 0.11 0.51 -0.34 -0.55 8.43 8.16 1h6pA1 GLY 113 HA2 0.06 -0.09 0.34 -0.51 4.01 3.81 1h6pA1 GLY 113 HA3 0.23 0.02 0.32 -0.51 4.01 4.07 1h6pA1 GLU 114 H -0.28 0.09 -0.34 -0.55 8.60 7.52 1h6pA1 GLU 114 HA -0.25 0.18 0.78 -0.75 4.29 4.26 1h6pA1 GLU 114 HB2 -0.32 -0.00 -0.01 -0.04 2.09 1.72 1h6pA1 GLU 114 HB3 -0.24 0.01 0.03 -0.04 1.99 1.75 1h6pA1 GLU 114 HG2 -0.74 0.03 -0.06 -0.04 2.34 1.53 1h6pA1 GLU 114 HG3 -1.74 -0.01 -0.07 -0.04 2.34 0.48 1h6pA1 ASN 115 H -0.10 0.16 -0.15 -0.55 8.53 7.89 1h6pA1 ASN 115 HA -0.06 -0.04 0.31 -0.75 4.76 4.21 1h6pA1 ASN 115 HB2 -0.03 0.15 0.08 -0.04 2.88 3.04 1h6pA1 ASN 115 HB3 -0.03 -0.05 0.08 -0.04 2.79 2.75 1h6pA1 ASN 115 HD21 -0.03 0.01 0.05 -0.04 7.03 7.03 1h6pA1 ASN 115 HD22 -0.05 -0.03 0.05 -0.04 7.74 7.67 1h6pA1 LEU 116 H -0.03 0.07 0.09 -0.55 8.37 7.95 1h6pA1 LEU 116 HA -0.04 0.13 0.27 -0.75 4.35 3.96 1h6pA1 LEU 116 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.68 1h6pA1 LEU 116 HB3 -0.02 0.05 0.10 -0.04 1.64 1.73 1h6pA1 LEU 116 HG -0.02 -0.05 0.09 -0.04 1.64 1.61 1h6pA1 LEU 116 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.89 1h6pA1 LEU 116 HD23 -0.02 0.02 0.03 -0.04 0.89 0.87 1h6pA1 SER 119 HA 0.06 -0.06 0.20 -0.75 4.49 3.94 1h6pA1 SER 119 HB2 0.08 -0.14 0.14 -0.04 3.95 3.99 1h6pA1 SER 119 HB3 0.04 -0.01 0.10 -0.04 3.93 4.02 1h6pA1 PHE 120 H 0.20 0.06 0.08 -0.55 8.34 8.13 1h6pA1 PHE 120 HA 0.00 0.11 0.54 -0.75 4.62 4.52 1h6pA1 PHE 120 HB2 0.00 -0.00 0.06 -0.04 3.15 3.18 1h6pA1 PHE 120 HB3 0.00 -0.04 0.14 -0.04 3.06 3.13 1h6pA1 PHE 120 HD2 0.01 -0.05 -0.15 -0.04 7.28 7.05 1h6pA1 PHE 120 HE2 0.01 -0.03 -0.10 -0.04 7.38 7.22 1h6pA1 PHE 120 HZ 0.01 -0.00 -0.09 -0.04 7.32 7.19 1h6pA1 ASP 121 H -0.42 0.25 0.14 -0.55 8.40 7.82 1h6pA1 ASP 121 HA -0.10 0.08 0.69 -0.75 4.63 4.55 1h6pA1 MET 122 H 0.01 0.25 0.14 -0.55 8.47 8.32 1h6pA1 MET 122 HA 0.02 0.12 0.34 -0.75 4.52 4.25 1h6pA1 MET 122 HB2 0.26 0.04 0.08 -0.04 2.15 2.48 1h6pA1 MET 122 HB3 0.10 0.00 -0.01 -0.04 2.03 2.07 1h6pA1 MET 122 HG2 0.13 0.00 0.03 -0.04 2.63 2.75 1h6pA1 MET 122 HG3 0.37 0.01 0.03 -0.04 2.56 2.93 1h6pA1 MET 122 HE3 0.11 0.01 -0.02 -0.04 2.10 2.16 1h6pA1 GLU 123 H -0.05 0.01 -0.31 -0.55 8.60 7.70 1h6pA1 GLU 123 HA -0.00 0.15 0.60 -0.75 4.29 4.29 1h6pA1 ALA 124 H -0.11 0.24 -0.31 -0.55 8.40 7.68 1h6pA1 ALA 124 HA -0.04 0.09 0.85 -0.75 4.34 4.49 1h6pA1 ALA 124 HB3 -0.04 0.02 -0.07 -0.04 1.41 1.27 1h6pA1 GLU 125 H -0.03 0.11 0.08 -0.55 8.60 8.21 1h6pA1 GLU 125 HA -0.09 0.16 0.53 -0.75 4.29 4.13 1h6pA1 GLU 125 HB2 -0.00 -0.01 -0.09 -0.04 2.09 1.95 1h6pA1 GLU 125 HB3 0.00 0.01 0.05 -0.04 1.99 2.02 1h6pA1 GLU 125 HG2 0.01 0.01 -0.01 -0.04 2.34 2.32 1h6pA1 GLU 125 HG3 -0.01 0.05 -0.03 -0.04 2.34 2.31 1h6pA1 LEU 126 H -0.02 -0.00 -0.05 -0.55 8.37 7.75 1h6pA1 LEU 126 HA -0.00 0.14 0.72 -0.75 4.35 4.46 1h6pA1 LEU 126 HB2 0.01 -0.03 0.02 -0.04 1.64 1.59 1h6pA1 LEU 126 HB3 0.01 0.08 -0.07 -0.04 1.64 1.62 1h6pA1 LEU 126 HG 0.04 0.00 -0.06 -0.04 1.64 1.58 1h6pA1 LEU 126 HD13 0.02 0.02 -0.18 -0.04 0.93 0.75 1h6pA1 LEU 126 HD23 0.03 0.00 -0.11 -0.04 0.89 0.77 1h6pA1 THR 127 H 0.00 0.06 0.15 -0.55 8.28 7.95 1h6pA1 THR 127 HA -0.02 0.24 0.50 -0.75 4.39 4.35 1h6pA1 THR 127 HB -0.01 0.13 0.12 -0.04 4.32 4.52 1h6pA1 THR 127 HG23 -0.02 0.03 0.05 -0.04 1.22 1.25 1h6pA1 PRO 128 HA 0.03 0.06 0.35 -0.51 4.44 4.37 1h6pA1 PRO 128 HB2 0.05 0.01 -0.01 -0.04 2.28 2.29 1h6pA1 PRO 128 HB3 0.05 0.09 0.02 -0.04 2.02 2.14 1h6pA1 PRO 128 HG2 0.00 0.26 -0.05 -0.04 2.03 2.21 1h6pA1 PRO 128 HG3 0.01 0.02 0.02 -0.04 2.03 2.05 1h6pA1 PRO 128 HD2 -0.00 0.17 0.18 -0.04 3.68 3.98 1h6pA1 PRO 128 HD3 -0.01 0.19 0.20 -0.04 3.65 3.98 1h6pA1 LEU 129 H 0.04 0.23 -0.16 -0.55 8.37 7.94 1h6pA1 LEU 129 HA 0.09 0.07 0.38 -0.75 4.35 4.13 1h6pA1 LEU 129 HB2 0.03 0.03 0.02 -0.04 1.64 1.67 1h6pA1 LEU 129 HB3 0.04 0.04 -0.03 -0.04 1.64 1.66 1h6pA1 LEU 129 HG 0.15 0.03 0.02 -0.04 1.64 1.80 1h6pA1 LEU 129 HD13 0.13 0.01 -0.20 -0.04 0.93 0.83 1h6pA1 LEU 129 HD23 0.36 -0.00 -0.08 -0.04 0.89 1.13 1h6pA1 GLU 130 H 0.01 0.17 -0.29 -0.55 8.60 7.95 1h6pA1 GLU 130 HA -0.07 0.08 0.44 -0.75 4.29 3.99 1h6pA1 GLU 130 HB2 0.02 0.13 0.13 -0.04 2.09 2.33 1h6pA1 GLU 130 HB3 0.05 0.02 0.00 -0.04 1.99 2.03 1h6pA1 GLU 130 HG2 0.06 0.05 0.04 -0.04 2.34 2.45 1h6pA1 GLU 130 HG3 0.01 -0.04 0.05 -0.04 2.34 2.33 1h6pA1 SER 131 H 0.02 0.45 -0.31 -0.55 8.46 8.08 1h6pA1 SER 131 HA 0.02 0.01 0.40 -0.75 4.49 4.17 1h6pA1 SER 131 HB2 0.02 -0.02 -0.02 -0.04 3.95 3.89 1h6pA1 SER 131 HB3 0.03 0.21 0.09 -0.04 3.93 4.21 1h6pA1 ALA 132 H 0.03 0.35 -0.20 -0.55 8.40 8.02 1h6pA1 ALA 132 HA 0.03 0.00 0.40 -0.75 4.34 4.01 1h6pA1 ALA 132 HB3 0.06 0.04 0.06 -0.04 1.41 1.53 1h6pA1 ILE 133 H -0.03 0.48 -0.38 -0.55 8.25 7.77 1h6pA1 ILE 133 HA -0.05 -0.01 0.38 -0.75 4.18 3.75 1h6pA1 ILE 133 HB -0.13 0.30 0.19 -0.04 1.89 2.21 1h6pA1 ILE 133 HG12 -0.17 -0.06 0.01 -0.04 1.49 1.23 1h6pA1 ILE 133 HG13 -0.13 0.20 0.05 -0.04 1.21 1.29 1h6pA1 ILE 133 HG23 -0.12 -0.02 -0.11 -0.04 0.93 0.63 1h6pA1 ILE 133 HD13 -0.69 -0.02 0.00 -0.04 0.88 0.13 1h6pA1 ASN 134 H 0.00 0.34 -0.17 -0.55 8.53 8.16 1h6pA1 ASN 134 HA 0.02 0.02 0.40 -0.75 4.76 4.45 1h6pA1 ASN 134 HB2 0.02 0.14 0.17 -0.04 2.88 3.18 1h6pA1 ASN 134 HB3 0.03 -0.04 0.01 -0.04 2.79 2.74 1h6pA1 ASN 134 HD21 0.04 -0.02 -0.03 -0.04 7.03 6.97 1h6pA1 ASN 134 HD22 0.03 -0.01 0.03 -0.04 7.74 7.75 1h6pA1 VAL 135 H 0.02 0.59 -0.06 -0.55 8.24 8.24 1h6pA1 VAL 135 HA 0.03 -0.01 0.35 -0.75 4.13 3.75 1h6pA1 VAL 135 HB 0.02 0.09 0.10 -0.04 2.12 2.30 1h6pA1 VAL 135 HG13 0.03 -0.03 -0.05 -0.04 0.97 0.87 1h6pA1 VAL 135 HG23 0.03 0.08 -0.04 -0.04 0.95 0.98 1h6pA1 LEU 136 H 0.01 0.67 -0.23 -0.55 8.37 8.27 1h6pA1 LEU 136 HA 0.01 0.00 0.43 -0.75 4.35 4.03 1h6pA1 LEU 136 HB2 -0.01 0.05 0.09 -0.04 1.64 1.73 1h6pA1 LEU 136 HB3 -0.02 0.15 0.12 -0.04 1.64 1.85 1h6pA1 LEU 136 HG -0.02 -0.04 -0.13 -0.04 1.64 1.41 1h6pA1 LEU 136 HD13 0.08 -0.02 0.02 -0.04 0.93 0.98 1h6pA1 LEU 136 HD23 -0.13 -0.01 -0.13 -0.04 0.89 0.58 1h6pA1 GLU 137 H 0.01 0.53 -0.16 -0.55 8.60 8.43 1h6pA1 GLU 137 HA 0.02 -0.02 0.47 -0.75 4.29 4.01 1h6pA1 GLU 137 HB2 0.03 0.19 0.22 -0.04 2.09 2.49 1h6pA1 GLU 137 HB3 0.03 -0.07 0.04 -0.04 1.99 1.95 1h6pA1 GLU 137 HG2 0.01 0.17 0.09 -0.04 2.34 2.57 1h6pA1 GLU 137 HG3 0.03 -0.03 0.02 -0.04 2.34 2.32 1h6pA1 MET 138 H 0.03 0.55 -0.11 -0.55 8.47 8.39 1h6pA1 MET 138 HA 0.05 -0.00 0.44 -0.75 4.52 4.25 1h6pA1 MET 138 HB2 0.05 0.15 0.13 -0.04 2.15 2.44 1h6pA1 MET 138 HB3 0.06 -0.05 0.07 -0.04 2.03 2.06 1h6pA1 MET 138 HG2 0.04 -0.05 0.01 -0.04 2.63 2.58 1h6pA1 MET 138 HG3 0.03 0.30 0.01 -0.04 2.56 2.86 1h6pA1 MET 138 HE3 0.04 0.01 -0.00 -0.04 2.10 2.11 1h6pA1 ILE 139 H 0.03 0.47 -0.28 -0.55 8.25 7.92 1h6pA1 ILE 139 HA 0.19 0.01 0.41 -0.75 4.18 4.03 1h6pA1 ILE 139 HB -0.06 0.13 0.18 -0.04 1.89 2.10 1h6pA1 ILE 139 HG12 -0.06 -0.08 -0.06 -0.04 1.49 1.25 1h6pA1 ILE 139 HG13 -0.01 0.27 -0.01 -0.04 1.21 1.42 1h6pA1 ILE 139 HG23 -0.75 -0.01 -0.18 -0.04 0.93 -0.06 1h6pA1 ILE 139 HD13 -0.14 -0.00 -0.14 -0.04 0.88 0.56 1h6pA1 LYS 140 H 0.03 0.61 -0.06 -0.55 8.42 8.45 1h6pA1 LYS 140 HA 0.03 -0.00 0.36 -0.75 4.32 3.95 1h6pA1 LYS 140 HB2 0.04 -0.01 0.11 -0.04 1.87 1.96 1h6pA1 LYS 140 HB3 0.04 0.11 0.21 -0.04 1.79 2.11 1h6pA1 LYS 140 HG2 0.03 0.02 -0.27 -0.04 1.46 1.20 1h6pA1 LYS 140 HG3 0.03 0.01 -0.07 -0.04 1.46 1.39 1h6pA1 LYS 140 HD2 0.02 -0.07 -0.04 -0.04 1.69 1.56 1h6pA1 LYS 140 HD3 0.02 0.02 -0.01 -0.04 1.68 1.67 1h6pA1 LYS 140 HE2 0.02 0.05 -0.07 -0.04 2.99 2.95 1h6pA1 LYS 140 HE3 0.02 -0.04 -0.29 -0.04 2.99 2.65 1h6pA1 THR 141 H 0.06 0.59 -0.11 -0.55 8.28 8.27 1h6pA1 THR 141 HA 0.04 0.00 0.42 -0.75 4.39 4.10 1h6pA1 THR 141 HB 0.05 0.08 0.19 -0.04 4.32 4.61 1h6pA1 THR 141 HG23 0.03 -0.01 -0.15 -0.04 1.22 1.04 1h6pA1 GLU 142 H 0.13 0.79 0.00 -0.55 8.60 8.98 1h6pA1 GLU 142 HA 0.03 0.04 0.54 -0.75 4.29 4.14 1h6pA1 GLU 142 HB2 0.24 0.06 0.10 -0.04 2.09 2.45 1h6pA1 GLU 142 HB3 0.01 -0.10 0.08 -0.04 1.99 1.93 1h6pA1 GLU 142 HG2 0.03 -0.07 0.03 -0.04 2.34 2.30 1h6pA1 GLU 142 HG3 0.07 0.09 0.15 -0.04 2.34 2.61 1h6pA1 PHE 143 H 0.32 0.53 -0.34 -0.55 8.34 8.29 1h6pA1 PHE 143 HA -0.04 0.10 0.80 -0.75 4.62 4.72 1h6pA1 PHE 143 HB2 -0.09 0.22 0.07 -0.04 3.15 3.31 1h6pA1 PHE 143 HB3 -0.14 -0.05 0.09 -0.04 3.06 2.92 1h6pA1 PHE 143 HD2 -0.02 0.05 0.01 -0.04 7.28 7.28 1h6pA1 PHE 143 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.31 1h6pA1 PHE 143 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28 1h6pA1 THR 144 H 0.07 0.23 -0.45 -0.55 8.28 7.59 1h6pA1 THR 144 HA 0.03 0.03 0.36 -0.75 4.39 4.06 1h6pA1 THR 144 HB 0.01 -0.10 0.13 -0.04 4.32 4.32 1h6pA1 THR 144 HG23 -0.00 -0.00 -0.06 -0.04 1.22 1.11 1h6pA1 LEU 145 H 0.03 0.52 0.09 -0.55 8.37 8.46 1h6pA1 LEU 145 HA -0.02 0.16 0.90 -0.75 4.35 4.63 1h6pA1 LEU 145 HB2 -0.00 -0.07 0.04 -0.04 1.64 1.57 1h6pA1 LEU 145 HB3 -0.05 -0.09 0.01 -0.04 1.64 1.48 1h6pA1 LEU 145 HG -0.04 0.04 -0.25 -0.04 1.64 1.35 1h6pA1 LEU 145 HD13 -0.37 -0.02 -0.13 -0.04 0.93 0.37 1h6pA1 LEU 145 HD23 -0.36 0.04 -0.09 -0.04 0.89 0.44 1h6pA1 THR 146 H 0.02 0.13 0.15 -0.55 8.28 8.03 1h6pA1 THR 146 HA 0.02 0.16 0.45 -0.75 4.39 4.27 1h6pA1 THR 146 HB 0.03 -0.10 0.17 -0.04 4.32 4.37 1h6pA1 THR 146 HG23 0.02 0.06 0.07 -0.04 1.22 1.33 1h6pA1 GLU 147 H 0.02 0.20 0.20 -0.55 8.60 8.48 1h6pA1 GLU 147 HA 0.02 0.16 0.50 -0.75 4.29 4.22 1h6pA1 GLU 147 HB2 0.02 0.09 0.14 -0.04 2.09 2.30 1h6pA1 GLU 147 HB3 0.02 -0.01 0.14 -0.04 1.99 2.09 1h6pA1 GLU 147 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 1h6pA1 GLU 147 HG3 0.01 -0.04 -0.17 -0.04 2.34 2.11 1h6pA1 ALA 148 H 0.03 0.09 -0.11 -0.55 8.40 7.86 1h6pA1 ALA 148 HA 0.02 0.10 0.43 -0.75 4.34 4.14 1h6pA1 ALA 148 HB3 0.03 0.03 0.06 -0.04 1.41 1.48 1h6pA1 VAL 149 H 0.06 0.15 -0.55 -0.55 8.24 7.35 1h6pA1 VAL 149 HA 0.12 0.16 0.64 -0.75 4.13 4.30 1h6pA1 VAL 149 HB 0.10 0.10 0.04 -0.04 2.12 2.32 1h6pA1 VAL 149 HG13 0.31 0.02 -0.07 -0.04 0.97 1.19 1h6pA1 VAL 149 HG23 0.09 -0.01 -0.01 -0.04 0.95 0.97 1h6pA1 VAL 150 H 0.06 0.20 -0.20 -0.55 8.24 7.75 1h6pA1 VAL 150 HA -0.06 0.17 0.71 -0.75 4.13 4.20 1h6pA1 VAL 150 HB 0.02 0.04 0.08 -0.04 2.12 2.23 1h6pA1 VAL 150 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 1h6pA1 VAL 150 HG23 0.15 0.02 -0.08 -0.04 0.95 1.00 1h6pA1 GLU 151 H -0.00 0.50 0.00 -0.55 8.60 8.56 1h6pA1 GLU 151 HA -0.03 0.03 0.33 -0.75 4.29 3.87 1h6pA1 SER 152 H -0.04 0.21 -0.24 -0.55 8.46 7.85 1h6pA1 SER 152 HA -0.03 0.04 0.40 -0.75 4.49 4.14 1h6pA1 SER 152 HB2 -0.02 0.04 0.07 -0.04 3.95 4.00 1h6pA1 SER 152 HB3 -0.05 0.05 0.03 -0.04 3.93 3.92 1h6pA1 SER 153 H -0.27 0.22 -0.18 -0.55 8.46 7.69 1h6pA1 SER 153 HA -0.19 0.01 0.40 -0.75 4.49 3.96 1h6pA1 SER 153 HB2 -0.88 0.14 0.11 -0.04 3.95 3.28 1h6pA1 SER 153 HB3 -0.61 -0.02 0.01 -0.04 3.93 3.26 1h6pA1 ARG 154 H -0.16 0.56 -0.23 -0.55 8.46 8.08 1h6pA1 ARG 154 HA -0.08 0.00 0.39 -0.75 4.34 3.91 1h6pA1 ARG 154 HB2 -0.07 0.06 -0.00 -0.04 1.90 1.85 1h6pA1 ARG 154 HB3 -0.05 0.12 0.09 -0.04 1.80 1.92 1h6pA1 ARG 154 HG2 -0.04 -0.06 -0.04 -0.04 1.67 1.50 1h6pA1 ARG 154 HG3 -0.03 -0.00 -0.00 -0.04 1.67 1.59 1h6pA1 ARG 154 HD2 -0.00 0.02 -0.05 -0.04 3.22 3.14 1h6pA1 ARG 154 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1h6pA1 LYS 155 H -0.04 0.52 -0.08 -0.55 8.42 8.26 1h6pA1 LYS 155 HA -0.02 0.03 0.43 -0.75 4.32 4.00 1h6pA1 LYS 155 HB2 -0.02 0.12 0.13 -0.04 1.87 2.07 1h6pA1 LYS 155 HB3 -0.01 -0.07 0.03 -0.04 1.79 1.70 1h6pA1 LYS 155 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 1h6pA1 LYS 155 HG3 -0.02 0.27 0.11 -0.04 1.46 1.79 1h6pA1 LYS 155 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.62 1h6pA1 LYS 155 HD3 -0.00 -0.04 0.00 -0.04 1.68 1.60 1h6pA1 LYS 155 HE2 -0.01 -0.02 -0.12 -0.04 2.99 2.80 1h6pA1 LYS 155 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1h6pA1 LEU 156 H -0.01 0.44 -0.23 -0.55 8.37 8.02 1h6pA1 LEU 156 HA 0.04 -0.01 0.37 -0.75 4.35 4.00 1h6pA1 LEU 156 HB2 0.09 0.21 0.17 -0.04 1.64 2.07 1h6pA1 LEU 156 HB3 0.32 -0.06 -0.00 -0.04 1.64 1.86 1h6pA1 LEU 156 HG 0.01 0.20 0.03 -0.04 1.64 1.84 1h6pA1 LEU 156 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1h6pA1 LEU 156 HD23 0.07 -0.03 -0.01 -0.04 0.89 0.88 1h6pA1 VAL 157 H 0.08 0.52 -0.15 -0.55 8.24 8.14 1h6pA1 VAL 157 HA 0.18 -0.01 0.36 -0.75 4.13 3.90 1h6pA1 VAL 157 HB 0.01 0.14 0.14 -0.04 2.12 2.37 1h6pA1 VAL 157 HG13 0.05 -0.03 -0.17 -0.04 0.97 0.78 1h6pA1 VAL 157 HG23 0.14 0.05 0.00 -0.04 0.95 1.10 1h6pA1 LYS 158 H -0.04 0.57 -0.09 -0.55 8.42 8.30 1h6pA1 LYS 158 HA -0.10 -0.01 0.34 -0.75 4.32 3.80 1h6pA1 LYS 158 HB2 -0.03 0.09 0.12 -0.04 1.87 2.00 1h6pA1 LYS 158 HB3 -0.02 -0.05 -0.06 -0.04 1.79 1.63 1h6pA1 LYS 158 HG2 -0.17 -0.06 0.02 -0.04 1.46 1.20 1h6pA1 LYS 158 HG3 -0.08 0.18 0.09 -0.04 1.46 1.61 1h6pA1 LYS 158 HD2 -0.00 -0.05 -0.11 -0.04 1.69 1.49 1h6pA1 LYS 158 HD3 0.06 0.01 -0.19 -0.04 1.68 1.52 1h6pA1 LYS 158 HE2 0.02 -0.05 0.02 -0.04 2.99 2.94 1h6pA1 LYS 158 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.85 1h6pA1 GLU 159 H -0.07 0.69 -0.21 -0.55 8.60 8.47 1h6pA1 GLU 159 HA -0.10 0.00 0.40 -0.75 4.29 3.85 1h6pA1 GLU 159 HB2 -0.06 0.12 0.13 -0.04 2.09 2.24 1h6pA1 GLU 159 HB3 -0.09 -0.08 0.00 -0.04 1.99 1.78 1h6pA1 GLU 159 HG2 -0.04 -0.08 -0.03 -0.04 2.34 2.16 1h6pA1 GLU 159 HG3 -0.03 0.34 0.07 -0.04 2.34 2.68 1h6pA1 ALA 160 H -0.27 0.63 -0.10 -0.55 8.40 8.12 1h6pA1 ALA 160 HA -0.40 -0.04 0.41 -0.75 4.34 3.55 1h6pA1 ALA 160 HB3 -0.79 0.02 0.08 -0.04 1.41 0.67 1h6pA1 ALA 161 H -0.15 0.68 -0.20 -0.55 8.40 8.19 1h6pA1 ALA 161 HA -0.05 -0.05 0.33 -0.75 4.34 3.82 1h6pA1 ALA 161 HB3 -0.05 0.04 0.00 -0.04 1.41 1.35 1h6pA1 VAL 162 H -0.11 0.44 -0.21 -0.55 8.24 7.81 1h6pA1 VAL 162 HA -0.06 0.05 0.55 -0.75 4.13 3.91 1h6pA1 VAL 162 HB -0.09 0.06 0.13 -0.04 2.12 2.17 1h6pA1 VAL 162 HG13 -0.05 -0.02 -0.13 -0.04 0.97 0.73 1h6pA1 VAL 162 HG23 -0.02 0.05 0.00 -0.04 0.95 0.94 1h6pA1 ILE 163 H -0.24 0.62 0.03 -0.55 8.25 8.11 1h6pA1 ILE 163 HA -0.20 0.03 0.38 -0.75 4.18 3.63 1h6pA1 ILE 163 HB -0.80 0.04 0.12 -0.04 1.89 1.21 1h6pA1 ILE 163 HG12 -0.25 -0.02 0.02 -0.04 1.49 1.20 1h6pA1 ILE 163 HG13 -0.30 0.21 0.12 -0.04 1.21 1.20 1h6pA1 ILE 163 HG23 -0.60 -0.03 -0.13 -0.04 0.93 0.13 1h6pA1 ILE 163 HD13 -0.47 -0.03 -0.05 -0.04 0.88 0.29 1h6pA1 ILE 164 H -0.18 0.74 -0.18 -0.55 8.25 8.08 1h6pA1 ILE 164 HA -0.09 0.01 0.43 -0.75 4.18 3.77 1h6pA1 ILE 164 HB -0.05 0.06 0.08 -0.04 1.89 1.94 1h6pA1 ILE 164 HG12 0.06 0.17 0.06 -0.04 1.49 1.75 1h6pA1 ILE 164 HG13 0.15 -0.04 -0.10 -0.04 1.21 1.18 1h6pA1 ILE 164 HG23 -0.09 0.08 -0.02 -0.04 0.93 0.86 1h6pA1 ILE 164 HD13 0.20 -0.04 -0.06 -0.04 0.88 0.93 1h6pA1 CYS 165 H -0.11 0.35 -0.26 -0.55 8.50 7.93 1h6pA1 CYS 165 HA -0.11 0.00 0.47 -0.75 4.58 4.19 1h6pA1 CYS 165 HB2 -0.09 0.15 0.22 -0.04 2.97 3.21 1h6pA1 CYS 165 HB3 -0.10 0.05 0.07 -0.04 2.97 2.95 1h6pA1 ILE 166 H -0.15 0.47 -0.20 -0.55 8.25 7.83 1h6pA1 ILE 166 HA -0.42 -0.05 0.29 -0.75 4.18 3.24 1h6pA1 ILE 166 HB -0.09 0.09 0.16 -0.04 1.89 2.01 1h6pA1 ILE 166 HG12 -0.00 -0.09 -0.03 -0.04 1.49 1.33 1h6pA1 ILE 166 HG13 -0.08 0.15 0.01 -0.04 1.21 1.24 1h6pA1 ILE 166 HG23 0.09 -0.02 -0.17 -0.04 0.93 0.79 1h6pA1 ILE 166 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 1h6pA1 LYS 167 H -0.13 0.59 -0.05 -0.55 8.42 8.28 1h6pA1 LYS 167 HA -0.11 -0.04 0.37 -0.75 4.32 3.78 1h6pA1 LYS 167 HB2 -0.09 0.10 0.14 -0.04 1.87 1.97 1h6pA1 LYS 167 HB3 -0.10 -0.09 0.08 -0.04 1.79 1.64 1h6pA1 LYS 167 HG2 -0.09 0.04 0.02 -0.04 1.46 1.39 1h6pA1 LYS 167 HG3 -0.11 0.25 0.02 -0.04 1.46 1.58 1h6pA1 LYS 167 HD2 0.07 -0.13 -0.09 -0.04 1.69 1.50 1h6pA1 LYS 167 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.59 1h6pA1 LYS 167 HE2 -0.05 0.03 0.02 -0.04 2.99 2.95 1h6pA1 LYS 167 HE3 -0.06 0.04 0.02 -0.04 2.99 2.95 1h6pA1 ASN 168 H -0.16 0.17 -0.88 -0.55 8.53 7.11 1h6pA1 ASN 168 HA -0.08 0.07 0.68 -0.75 4.76 4.68 1h6pA1 ASN 168 HB2 -0.14 0.06 0.18 -0.04 2.88 2.94 1h6pA1 ASN 168 HB3 -0.08 -0.19 0.24 -0.04 2.79 2.72 1h6pA1 ASN 168 HD21 -0.08 0.11 -0.01 -0.04 7.03 7.01 1h6pA1 ASN 168 HD22 -0.07 -0.04 0.00 -0.04 7.74 7.59 1h6pA1 LYS 169 H -0.08 0.10 0.16 -0.55 8.42 8.05 1h6pA1 LYS 169 HA -0.21 0.27 0.83 -0.75 4.32 4.45 1h6pA1 GLU 170 H -0.24 0.27 -0.31 -0.55 8.60 7.78 1h6pA1 GLU 170 HA -0.04 0.04 0.59 -0.75 4.29 4.13 1h6pA1 GLU 170 HB2 -0.13 0.15 0.26 -0.04 2.09 2.34 1h6pA1 GLU 170 HB3 -0.06 -0.15 0.17 -0.04 1.99 1.91 1h6pA1 GLU 170 HG2 -0.08 -0.05 0.12 -0.04 2.34 2.29 1h6pA1 GLU 170 HG3 -0.06 0.06 0.09 -0.04 2.34 2.40 1h6pA1 PHE 171 H 0.11 0.47 0.05 -0.55 8.34 8.42 1h6pA1 PHE 171 HA -0.01 0.14 0.41 -0.75 4.62 4.41 1h6pA1 PHE 171 HB2 -0.01 0.01 0.09 -0.04 3.15 3.21 1h6pA1 PHE 171 HB3 -0.01 0.03 0.01 -0.04 3.06 3.05 1h6pA1 PHE 171 HD2 -0.01 0.06 0.08 -0.04 7.28 7.36 1h6pA1 PHE 171 HE2 -0.02 -0.01 0.08 -0.04 7.38 7.40 1h6pA1 PHE 171 HZ -0.04 0.05 0.07 -0.04 7.32 7.35 1h6pA1 GLU 172 H 0.11 0.13 -0.03 -0.55 8.60 8.26 1h6pA1 GLU 172 HA 0.06 0.14 0.45 -0.75 4.29 4.18 1h6pA1 LYS 173 H 0.02 0.09 -0.19 -0.55 8.42 7.78 1h6pA1 LYS 173 HA 0.01 0.06 0.37 -0.75 4.32 4.01 1h6pA1 LYS 173 HB2 -0.03 0.11 0.08 -0.04 1.87 1.99 1h6pA1 LYS 173 HB3 -0.01 0.01 0.01 -0.04 1.79 1.77 1h6pA1 LYS 173 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 1h6pA1 LYS 173 HG3 0.01 -0.09 0.05 -0.04 1.46 1.39 1h6pA1 LYS 173 HD2 -0.02 0.01 0.05 -0.04 1.69 1.69 1h6pA1 LYS 173 HD3 -0.02 0.01 0.02 -0.04 1.68 1.66 1h6pA1 LYS 173 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1h6pA1 LYS 173 HE3 0.02 -0.05 0.01 -0.04 2.99 2.93 1h6pA1 ALA 174 H -0.02 0.39 -0.33 -0.55 8.40 7.89 1h6pA1 ALA 174 HA -0.03 0.01 0.41 -0.75 4.34 3.97 1h6pA1 ALA 174 HB3 -0.03 0.06 0.06 -0.04 1.41 1.46 1h6pA1 SER 175 H 0.04 0.59 -0.10 -0.55 8.46 8.44 1h6pA1 SER 175 HA 0.02 -0.01 0.39 -0.75 4.49 4.13 1h6pA1 SER 175 HB2 0.05 0.07 0.15 -0.04 3.95 4.18 1h6pA1 SER 175 HB3 0.03 0.07 0.17 -0.04 3.93 4.15 1h6pA1 LYS 176 H 0.02 0.64 -0.17 -0.55 8.42 8.35 1h6pA1 LYS 176 HA 0.00 0.00 0.37 -0.75 4.32 3.94 1h6pA1 ILE 177 H 0.02 0.80 -0.06 -0.55 8.25 8.45 1h6pA1 ILE 177 HA 0.08 -0.02 0.39 -0.75 4.18 3.88 1h6pA1 ILE 177 HB 0.02 0.13 0.11 -0.04 1.89 2.10 1h6pA1 ILE 177 HG12 0.01 0.42 0.01 -0.04 1.49 1.89 1h6pA1 ILE 177 HG13 0.02 -0.08 -0.08 -0.04 1.21 1.03 1h6pA1 ILE 177 HG23 0.11 -0.05 -0.13 -0.04 0.93 0.82 1h6pA1 ILE 177 HD13 0.06 -0.05 -0.03 -0.04 0.88 0.82 1h6pA1 LEU 178 H 0.02 0.62 -0.07 -0.55 8.37 8.39 1h6pA1 LEU 178 HA 0.03 -0.06 0.50 -0.75 4.35 4.06 1h6pA1 LEU 178 HB2 0.00 -0.04 0.08 -0.04 1.64 1.64 1h6pA1 LEU 178 HB3 0.01 0.13 0.19 -0.04 1.64 1.93 1h6pA1 LEU 178 HG 0.00 0.05 -0.13 -0.04 1.64 1.52 1h6pA1 LEU 178 HD13 0.00 -0.03 0.00 -0.04 0.93 0.86 1h6pA1 LEU 178 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.84 1h6pA1 LYS 179 H 0.00 0.70 0.01 -0.55 8.42 8.57 1h6pA1 LYS 179 HA -0.01 0.05 0.34 -0.75 4.32 3.95 1h6pA1 LYS 180 H -0.03 0.09 -1.11 -0.55 8.42 6.81 1h6pA1 LYS 180 HA -0.10 0.17 1.00 -0.75 4.32 4.63 1h6pA1 LYS 180 HB2 -0.11 0.10 -0.04 -0.04 1.87 1.78 1h6pA1 LYS 180 HB3 -0.25 0.03 0.12 -0.04 1.79 1.65 1h6pA1 LYS 180 HG2 -0.18 -0.02 0.05 -0.04 1.46 1.27 1h6pA1 LYS 180 HG3 -0.18 -0.06 -0.03 -0.04 1.46 1.15 1h6pA1 LYS 180 HD2 -1.35 -0.03 -0.13 -0.04 1.69 0.14 1h6pA1 LYS 180 HD3 -0.69 0.04 -0.49 -0.04 1.68 0.50 1h6pA1 LYS 180 HE2 -0.16 -0.03 -0.04 -0.04 2.99 2.71 1h6pA1 LYS 180 HE3 -0.23 -0.04 -0.06 -0.04 2.99 2.63 1h6pA1 HIS 181 H 0.01 0.49 0.24 -0.55 8.41 8.59 1h6pA1 HIS 181 HA -0.00 0.16 0.87 -0.75 4.63 4.90 1h6pA1 HIS 181 HB2 -0.01 0.07 0.12 -0.04 3.26 3.40 1h6pA1 HIS 181 HB3 -0.01 -0.08 0.06 -0.04 3.20 3.13 1h6pA1 HIS 181 HD2 -0.01 0.06 0.08 -0.04 6.97 7.06 1h6pA1 HIS 181 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 1h6pA1 MET 182 H 0.05 0.45 0.11 -0.55 8.47 8.53 1h6pA1 MET 182 HA 0.03 0.16 0.66 -0.75 4.52 4.62 1h6pA1 MET 182 HB2 0.02 0.16 0.15 -0.04 2.15 2.43 1h6pA1 MET 182 HB3 0.01 -0.06 0.07 -0.04 2.03 2.01 1h6pA1 MET 182 HG2 0.01 0.01 -0.08 -0.04 2.63 2.53 1h6pA1 MET 182 HG3 0.03 -0.01 -0.10 -0.04 2.56 2.44 1h6pA1 MET 182 HE3 -0.02 0.01 -0.08 -0.04 2.10 1.96 1h6pA1 ARG 192 HA 0.00 0.02 0.61 -0.75 4.34 4.22 1h6pA1 ASN 193 H 0.00 0.27 0.14 -0.55 8.53 8.40 1h6pA1 ASN 193 HA -0.00 0.12 0.51 -0.75 4.76 4.64 1h6pA1 ASP 194 H -0.00 0.19 0.02 -0.55 8.40 8.07 1h6pA1 ASP 194 HA -0.00 0.08 0.35 -0.75 4.63 4.30 1h6pA1 ASP 194 HB2 -0.00 0.02 0.09 -0.04 2.71 2.78 1h6pA1 ASP 194 HB3 -0.00 0.03 -0.02 -0.04 2.70 2.66 1h6pA1 LEU 195 H -0.00 0.08 -0.72 -0.55 8.37 7.18 1h6pA1 LEU 195 HA -0.01 0.05 0.30 -0.75 4.35 3.94 1h6pA1 LEU 195 HB2 -0.00 -0.07 -0.77 -0.04 1.64 0.75 1h6pA1 LEU 195 HB3 -0.00 0.27 0.06 -0.04 1.64 1.92 1h6pA1 LEU 195 HG -0.00 -0.02 -0.02 -0.04 1.64 1.55 1h6pA1 LEU 195 HD13 0.00 0.05 0.50 -0.04 0.93 1.44 1h6pA1 LEU 195 HD23 -0.00 0.00 -0.13 -0.04 0.89 0.72 1h6pA1 LEU 196 H -0.00 0.36 -0.13 -0.55 8.37 8.05 1h6pA1 LEU 196 HA -0.00 0.05 0.49 -0.75 4.35 4.14 1h6pA1 LEU 196 HB2 -0.00 0.04 0.21 -0.04 1.64 1.85 1h6pA1 LEU 196 HB3 -0.00 -0.04 0.06 -0.04 1.64 1.61 1h6pA1 LEU 196 HG -0.00 0.48 0.18 -0.04 1.64 2.26 1h6pA1 LEU 196 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.84 1h6pA1 LEU 196 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.81 1h6pA1 ASN 197 H -0.00 0.94 0.05 -0.55 8.53 8.96 1h6pA1 ASN 197 HA -0.00 0.02 0.37 -0.75 4.76 4.40 1h6pA1 ASN 197 HB2 -0.00 0.01 0.13 -0.04 2.88 2.98 1h6pA1 ASN 197 HB3 -0.00 0.01 -0.04 -0.04 2.79 2.72 1h6pA1 ASN 197 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.90 1h6pA1 ASN 197 HD22 0.00 0.03 -0.01 -0.04 7.74 7.72 1h6pA1 ILE 198 H -0.01 0.56 -0.27 -0.55 8.25 7.98 1h6pA1 ILE 198 HA -0.01 0.05 0.47 -0.75 4.18 3.94 1h6pA1 ILE 198 HB -0.01 0.10 0.12 -0.04 1.89 2.06 1h6pA1 ILE 198 HG12 -0.04 -0.04 -0.02 -0.04 1.49 1.35 1h6pA1 ILE 198 HG13 -0.02 0.26 0.08 -0.04 1.21 1.48 1h6pA1 ILE 198 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.71 1h6pA1 ILE 198 HD13 -0.05 -0.04 -0.04 -0.04 0.88 0.71 1h6pA1 ILE 199 H -0.00 0.49 -0.11 -0.55 8.25 8.07 1h6pA1 ILE 199 HA 0.01 -0.02 0.38 -0.75 4.18 3.80 1h6pA1 ILE 199 HB -0.00 0.06 0.16 -0.04 1.89 2.07 1h6pA1 ILE 199 HG12 0.00 -0.08 0.06 -0.04 1.49 1.43 1h6pA1 ILE 199 HG13 -0.00 0.42 0.19 -0.04 1.21 1.78 1h6pA1 ILE 199 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.82 1h6pA1 ILE 199 HD13 -0.00 -0.03 -0.04 -0.04 0.88 0.77 1h6pA1 ARG 200 H 0.00 0.54 -0.35 -0.55 8.46 8.10 1h6pA1 ARG 200 HA -0.01 0.01 0.38 -0.75 4.34 3.97 1h6pA1 GLU 201 H 0.01 0.71 0.02 -0.55 8.60 8.79 1h6pA1 GLU 201 HA 0.01 -0.01 0.40 -0.75 4.29 3.93 1h6pA1 LYS 202 H 0.03 0.84 -0.27 -0.55 8.42 8.46 1h6pA1 LYS 202 HA 0.18 -0.17 0.33 -0.75 4.32 3.91 1h6pA1 ASN 203 H -0.00 0.02 0.37 -0.55 8.53 8.37 1h6pA1 ASN 203 HA -0.25 -0.07 0.36 -0.75 4.76 4.05 1h6pA1 ASN 203 HB2 -0.06 0.24 -0.29 -0.04 2.88 2.72 1h6pA1 ASN 203 HB3 -0.11 -0.12 0.21 -0.04 2.79 2.73 1h6pA1 ASN 203 HD21 -0.04 -0.11 0.07 -0.04 7.03 6.91 1h6pA1 ASN 203 HD22 -0.05 -0.04 0.04 -0.04 7.74 7.65 1h6pA1 LEU 204 H -1.08 0.07 0.18 -0.55 8.37 7.00 1h6pA1 LEU 204 HA -0.50 0.03 0.38 -0.75 4.35 3.50 1h6pA1 LEU 204 HB2 -0.34 0.09 -0.27 -0.04 1.64 1.08 1h6pA1 LEU 204 HB3 -0.23 -0.00 0.30 -0.04 1.64 1.67 1h6pA1 LEU 204 HG -1.05 -0.05 0.07 -0.04 1.64 0.58 1h6pA1 LEU 204 HD13 -0.20 -0.00 0.02 -0.04 0.93 0.71 1h6pA1 LEU 204 HD23 -0.00 0.01 0.09 -0.04 0.89 0.95 1h6pA1 ALA 205 H -0.05 0.16 -0.26 -0.55 8.40 7.70 1h6pA1 ALA 205 HA -0.21 0.07 0.74 -0.75 4.34 4.18 1h6pA1 ALA 205 HB3 -0.06 0.04 0.04 -0.04 1.41 1.38 1h6pA1 HIS 206 H -0.77 0.16 0.04 -0.55 8.41 7.29 1h6pA1 HIS 206 HA 0.04 0.13 0.66 -0.75 4.63 4.71 1h6pA1 HIS 206 HB2 0.02 0.28 0.05 -0.04 3.26 3.56 1h6pA1 HIS 206 HB3 0.03 -0.01 -0.00 -0.04 3.20 3.17 1h6pA1 HIS 206 HD2 0.05 0.26 -0.05 -0.04 6.97 7.19 1h6pA1 HIS 206 HE1 0.04 -0.04 0.01 -0.04 7.75 7.72 1h6pA1 PRO 207 HA 0.10 0.09 0.28 -0.51 4.44 4.40 1h6pA1 PRO 207 HB2 0.05 0.02 -0.04 -0.04 2.28 2.27 1h6pA1 PRO 207 HB3 0.06 0.01 0.05 -0.04 2.02 2.10 1h6pA1 PRO 207 HG2 0.08 0.04 0.03 -0.04 2.03 2.15 1h6pA1 PRO 207 HG3 0.17 0.05 0.03 -0.04 2.03 2.23 1h6pA1 PRO 207 HD2 0.02 0.08 -0.06 -0.04 3.68 3.68 1h6pA1 PRO 207 HD3 0.38 0.03 0.11 -0.04 3.65 4.13 1h6pA1 VAL 208 H 0.05 0.23 -0.62 -0.55 8.24 7.35 1h6pA1 VAL 208 HA 0.03 0.06 0.50 -0.75 4.13 3.96 1h6pA1 VAL 208 HB 0.02 0.10 0.17 -0.04 2.12 2.38 1h6pA1 VAL 208 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.84 1h6pA1 VAL 208 HG23 0.01 0.00 -0.04 -0.04 0.95 0.88 1h6pA1 ILE 209 H 0.03 0.32 0.13 -0.55 8.25 8.19 1h6pA1 ILE 209 HA 0.03 0.01 0.31 -0.75 4.18 3.78 1h6pA1 ILE 209 HB 0.02 -0.05 -0.19 -0.04 1.89 1.63 1h6pA1 ILE 209 HG12 0.02 -0.05 0.02 -0.04 1.49 1.44 1h6pA1 ILE 209 HG13 0.03 -0.01 0.05 -0.04 1.21 1.24 1h6pA1 ILE 209 HG23 -0.00 0.15 -0.09 -0.04 0.93 0.95 1h6pA1 ILE 209 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 1h6pA1 GLN 210 H 0.03 0.51 -1.14 -0.55 8.47 7.32 1h6pA1 GLN 210 HA -0.06 -0.07 0.43 -0.75 4.36 3.91 1h6pA1 ASN 211 H 0.04 0.80 -0.25 -0.55 8.53 8.57 1h6pA1 ASN 211 HA 0.06 0.06 0.40 -0.75 4.76 4.52 1h6pA1 ASN 211 HB2 0.04 0.16 -0.41 -0.04 2.88 2.63 1h6pA1 ASN 211 HB3 0.05 -0.05 -0.03 -0.04 2.79 2.72 1h6pA1 ASN 211 HD21 -0.00 -0.05 -0.00 -0.04 7.03 6.93 1h6pA1 ASN 211 HD22 0.01 0.03 -0.07 -0.04 7.74 7.67 1h6pA1 PHE 212 H 0.29 0.08 0.04 -0.55 8.34 8.20 1h6pA1 PHE 212 HA 0.01 0.20 0.71 -0.75 4.62 4.78 1h6pA1 PHE 212 HB2 -0.00 -0.06 0.16 -0.04 3.15 3.20 1h6pA1 PHE 212 HB3 -0.01 0.10 0.09 -0.04 3.06 3.21 1h6pA1 PHE 212 HD2 -0.02 0.00 -0.17 -0.04 7.28 7.05 1h6pA1 PHE 212 HE2 -0.11 0.02 -0.13 -0.04 7.38 7.13 1h6pA1 PHE 212 HZ -0.07 0.02 -0.07 -0.04 7.32 7.16 1h6pA1 SER 213 H -0.34 0.17 0.11 -0.55 8.46 7.84 1h6pA1 SER 213 HA -0.15 0.29 1.11 -0.75 4.49 4.98 1h6pA1 SER 213 HB2 -0.07 0.16 0.01 -0.04 3.95 4.01 1h6pA1 SER 213 HB3 -0.16 0.02 0.19 -0.04 3.93 3.94 1h6pA1 TYR 214 H -0.07 0.32 0.10 -0.55 8.29 8.10 1h6pA1 TYR 214 HA -0.31 0.09 0.40 -0.75 4.56 3.98 1h6pA1 TYR 214 HB2 0.03 0.09 0.09 -0.04 3.06 3.23 1h6pA1 TYR 214 HB3 -0.03 0.02 0.04 -0.04 2.98 2.97 1h6pA1 TYR 214 HD2 0.12 -0.00 -0.10 -0.04 7.15 7.13 1h6pA1 TYR 214 HE2 0.04 0.10 -0.06 -0.04 6.85 6.89 1h6pA1 GLU 215 H 0.00 0.12 -0.11 -0.55 8.60 8.06 1h6pA1 GLU 215 HA 0.02 0.12 0.41 -0.75 4.29 4.08 1h6pA1 GLU 215 HB2 0.04 0.05 0.10 -0.04 2.09 2.24 1h6pA1 GLU 215 HB3 -0.02 -0.04 0.06 -0.04 1.99 1.95 1h6pA1 GLU 215 HG2 -0.00 0.05 -0.03 -0.04 2.34 2.31 1h6pA1 GLU 215 HG3 -0.02 0.00 -0.26 -0.04 2.34 2.02 1h6pA1 THR 216 H -0.11 0.08 -0.25 -0.55 8.28 7.45 1h6pA1 THR 216 HA -0.06 0.08 0.39 -0.75 4.39 4.06 1h6pA1 THR 216 HB -0.13 0.10 0.12 -0.04 4.32 4.36 1h6pA1 THR 216 HG23 -0.04 0.01 -0.07 -0.04 1.22 1.08 1h6pA1 PHE 217 H -0.15 0.42 -0.18 -0.55 8.34 7.87 1h6pA1 PHE 217 HA -0.17 0.00 0.39 -0.75 4.62 4.09 1h6pA1 PHE 217 HB2 -0.36 -0.02 0.08 -0.04 3.15 2.81 1h6pA1 PHE 217 HB3 -0.61 0.13 0.23 -0.04 3.06 2.77 1h6pA1 PHE 217 HD2 -0.72 0.00 -0.03 -0.04 7.28 6.50 1h6pA1 PHE 217 HE2 -0.09 -0.02 -0.21 -0.04 7.38 7.02 1h6pA1 PHE 217 HZ -0.04 -0.02 -0.04 -0.04 7.32 7.18 1h6pA1 GLN 218 H -0.29 0.65 -0.07 -0.55 8.47 8.21 1h6pA1 GLN 218 HA -0.53 -0.00 0.36 -0.75 4.36 3.43 1h6pA1 GLN 218 HB2 -0.08 0.10 0.15 -0.04 2.15 2.28 1h6pA1 GLN 218 HB3 0.06 -0.03 -0.02 -0.04 2.02 1.99 1h6pA1 GLN 218 HG2 -0.26 -0.04 -0.04 -0.04 2.40 2.01 1h6pA1 GLN 218 HG3 -0.42 0.27 0.05 -0.04 2.39 2.25 1h6pA1 GLN 218 HE21 -0.22 -0.01 -0.04 -0.04 6.97 6.66 1h6pA1 GLN 218 HE22 0.07 -0.08 -0.21 -0.04 7.69 7.44 1h6pA1 GLN 219 H -0.07 0.53 -0.11 -0.55 8.47 8.27 1h6pA1 GLN 219 HA 0.06 0.05 0.46 -0.75 4.36 4.18 1h6pA1 GLN 219 HB2 -0.03 0.05 0.14 -0.04 2.15 2.26 1h6pA1 GLN 219 HB3 -0.01 -0.03 0.06 -0.04 2.02 1.99 1h6pA1 GLN 219 HG2 -0.00 0.12 0.09 -0.04 2.40 2.57 1h6pA1 GLN 219 HG3 -0.02 -0.02 0.02 -0.04 2.39 2.34 1h6pA1 GLN 219 HE21 -0.03 0.39 0.06 -0.04 6.97 7.34 1h6pA1 GLN 219 HE22 0.00 -0.09 0.01 -0.04 7.69 7.58 1h6pA1 LYS 220 H -0.10 0.53 -0.20 -0.55 8.42 8.10 1h6pA1 LYS 220 HA -0.03 0.03 0.48 -0.75 4.32 4.04 1h6pA1 LYS 220 HB2 -0.07 0.15 0.19 -0.04 1.87 2.10 1h6pA1 LYS 220 HB3 -0.03 -0.06 -0.01 -0.04 1.79 1.64 1h6pA1 LYS 220 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.39 1h6pA1 LYS 220 HG3 -0.03 0.08 0.04 -0.04 1.46 1.51 1h6pA1 LYS 220 HD2 0.01 -0.02 -0.11 -0.04 1.69 1.52 1h6pA1 LYS 220 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.60 1h6pA1 LYS 220 HE2 0.01 -0.03 -0.03 -0.04 2.99 2.90 1h6pA1 LYS 220 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1h6pA1 MET 221 H -0.26 0.51 -0.14 -0.55 8.47 8.04 1h6pA1 MET 221 HA -0.09 -0.01 0.41 -0.75 4.52 4.08 1h6pA1 MET 221 HB2 -0.38 0.17 0.16 -0.04 2.15 2.05 1h6pA1 MET 221 HB3 -0.24 -0.05 -0.01 -0.04 2.03 1.68 1h6pA1 MET 221 HG2 -0.87 0.28 0.06 -0.04 2.63 2.06 1h6pA1 MET 221 HG3 -0.79 -0.05 -0.03 -0.04 2.56 1.64 1h6pA1 MET 221 HE3 -0.10 -0.01 -0.02 -0.04 2.10 1.93 1h6pA1 LEU 222 H -0.12 0.53 -0.15 -0.55 8.37 8.08 1h6pA1 LEU 222 HA -0.22 0.00 0.38 -0.75 4.35 3.76 1h6pA1 LEU 222 HB2 -0.19 0.02 0.06 -0.04 1.64 1.49 1h6pA1 LEU 222 HB3 -0.02 0.10 0.11 -0.04 1.64 1.80 1h6pA1 LEU 222 HG -0.10 -0.01 -0.29 -0.04 1.64 1.20 1h6pA1 LEU 222 HD13 -0.32 -0.02 0.01 -0.04 0.93 0.55 1h6pA1 LEU 222 HD23 0.06 0.01 -0.09 -0.04 0.89 0.83 1h6pA1 ARG 223 H -0.05 0.57 -0.19 -0.55 8.46 8.24 1h6pA1 ARG 223 HA -0.06 0.01 0.38 -0.75 4.34 3.90 1h6pA1 PHE 224 H 0.09 0.53 -0.20 -0.55 8.34 8.20 1h6pA1 PHE 224 HA -0.13 0.01 0.41 -0.75 4.62 4.16 1h6pA1 PHE 224 HB2 -0.06 -0.04 0.11 -0.04 3.15 3.12 1h6pA1 PHE 224 HB3 -0.10 0.13 0.21 -0.04 3.06 3.26 1h6pA1 PHE 224 HD2 -0.04 0.01 -0.02 -0.04 7.28 7.19 1h6pA1 PHE 224 HE2 0.05 0.10 -0.05 -0.04 7.38 7.44 1h6pA1 PHE 224 HZ 0.02 -0.05 -0.12 -0.04 7.32 7.12 1h6pA1 LEU 225 H 0.00 0.64 -0.02 -0.55 8.37 8.44 1h6pA1 LEU 225 HA -0.32 -0.00 0.37 -0.75 4.35 3.64 1h6pA1 LEU 225 HB2 -0.12 0.08 0.14 -0.04 1.64 1.71 1h6pA1 LEU 225 HB3 -0.08 -0.07 -0.00 -0.04 1.64 1.44 1h6pA1 LEU 225 HG 0.07 0.17 0.08 -0.04 1.64 1.92 1h6pA1 LEU 225 HD13 -0.12 -0.03 -0.07 -0.04 0.93 0.66 1h6pA1 LEU 225 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.76 1h6pA1 GLU 226 H -0.14 0.75 -0.21 -0.55 8.60 8.45 1h6pA1 GLU 226 HA -0.08 -0.04 0.34 -0.75 4.29 3.76 1h6pA1 GLU 226 HB2 -0.11 0.16 0.08 -0.04 2.09 2.18 1h6pA1 GLU 226 HB3 -0.11 0.07 0.06 -0.04 1.99 1.97 1h6pA1 GLU 226 HG2 -0.08 -0.02 -0.06 -0.04 2.34 2.14 1h6pA1 GLU 226 HG3 -0.08 -0.03 0.03 -0.04 2.34 2.22 1h6pA1 SER 227 H -0.33 0.44 -0.35 -0.55 8.46 7.67 1h6pA1 SER 227 HA -0.18 0.00 0.42 -0.75 4.49 3.98 1h6pA1 SER 227 HB2 -0.28 -0.11 0.13 -0.04 3.95 3.65 1h6pA1 SER 227 HB3 -0.26 0.06 0.16 -0.04 3.93 3.84 1h6pA1 HIS 228 H -0.31 0.40 -0.43 -0.55 8.41 7.53 1h6pA1 HIS 228 HA -0.02 0.16 0.89 -0.75 4.63 4.90 1h6pA1 HIS 228 HB2 -0.11 0.05 0.06 -0.04 3.26 3.23 1h6pA1 HIS 228 HB3 0.12 -0.04 0.16 -0.04 3.20 3.40 1h6pA1 HIS 228 HD2 -0.89 -0.03 -0.07 -0.04 6.97 5.94 1h6pA1 HIS 228 HE1 -0.07 -0.08 -0.05 -0.04 7.75 7.50 1h6pA1 LEU 229 H 0.01 0.40 -0.24 -0.55 8.37 7.99 1h6pA1 LEU 229 HA 0.15 0.12 0.89 -0.75 4.35 4.75 1h6pA1 LEU 229 HB2 0.06 0.12 0.01 -0.04 1.64 1.79 1h6pA1 LEU 229 HB3 0.17 -0.08 0.10 -0.04 1.64 1.79 1h6pA1 LEU 229 HG 0.12 0.19 -0.15 -0.04 1.64 1.76 1h6pA1 LEU 229 HD13 0.14 -0.03 -0.11 -0.04 0.93 0.88 1h6pA1 LEU 229 HD23 0.32 -0.01 -0.10 -0.04 0.89 1.06 1h6pA1 ASP 230 H 0.11 0.08 0.15 -0.55 8.40 8.19 1h6pA1 ASP 230 HA 0.05 0.10 0.62 -0.75 4.63 4.64 1h6pA1 ASP 230 HB2 0.06 0.03 0.12 -0.04 2.71 2.87 1h6pA1 ASP 230 HB3 0.08 0.04 0.09 -0.04 2.70 2.87 1h6pA1 ASP 231 H 0.03 0.10 0.17 -0.55 8.40 8.16 1h6pA1 ASP 231 HA 0.04 0.20 0.54 -0.75 4.63 4.65 1h6pA1 ASP 231 HB2 0.01 0.06 0.09 -0.04 2.71 2.84 1h6pA1 ASP 231 HB3 0.02 -0.05 0.01 -0.04 2.70 2.64 1h6pA1 ALA 232 H 0.05 -0.03 -0.14 -0.55 8.40 7.73 1h6pA1 ALA 232 HA 0.03 -0.02 0.37 -0.75 4.34 3.97 1h6pA1 ALA 232 HB3 0.04 0.01 0.04 -0.04 1.41 1.45 1h6pA1 GLU 233 H 0.00 0.03 0.16 -0.55 8.60 8.25 1h6pA1 GLU 233 HA -0.08 0.16 0.48 -0.75 4.29 4.10 1h6pA1 GLU 233 HB2 -0.05 -0.07 0.05 -0.04 2.09 1.99 1h6pA1 GLU 233 HB3 -0.13 0.00 0.03 -0.04 1.99 1.85 1h6pA1 GLU 233 HG2 -0.03 0.08 0.05 -0.04 2.34 2.40 1h6pA1 GLU 233 HG3 -0.01 -0.02 0.08 -0.04 2.34 2.34 1h6pA1 PRO 234 HA 0.06 0.12 0.47 -0.51 4.44 4.58 1h6pA1 PRO 234 HB2 0.10 -0.22 0.08 -0.04 2.28 2.20 1h6pA1 PRO 234 HB3 0.13 0.07 -0.09 -0.04 2.02 2.09 1h6pA1 PRO 234 HG2 -0.16 0.07 0.17 -0.04 2.03 2.07 1h6pA1 PRO 234 HG3 0.05 0.18 0.07 -0.04 2.03 2.29 1h6pA1 PRO 234 HD2 -0.51 0.00 0.24 -0.04 3.68 3.37 1h6pA1 PRO 234 HD3 -0.37 0.26 0.27 -0.04 3.65 3.77 1h6pA1 TYR 235 H 0.08 0.22 0.18 -0.55 8.29 8.23 1h6pA1 TYR 235 HA -0.20 0.10 0.36 -0.75 4.56 4.07 1h6pA1 TYR 235 HB2 -0.32 0.07 0.16 -0.04 3.06 2.93 1h6pA1 TYR 235 HB3 -0.67 -0.02 0.15 -0.04 2.98 2.40 1h6pA1 TYR 235 HD2 -1.29 0.00 -0.00 -0.04 7.15 5.81 1h6pA1 TYR 235 HE2 -0.84 0.02 -0.03 -0.04 6.85 5.97 1h6pA1 LEU 236 H -0.12 0.12 -0.22 -0.55 8.37 7.60 1h6pA1 LEU 236 HA -0.57 0.10 0.40 -0.75 4.35 3.52 1h6pA1 LEU 236 HB2 -0.16 -0.00 0.05 -0.04 1.64 1.50 1h6pA1 LEU 236 HB3 -0.71 0.05 -0.08 -0.04 1.64 0.85 1h6pA1 LEU 236 HG -0.29 0.03 -0.01 -0.04 1.64 1.33 1h6pA1 LEU 236 HD13 -0.13 -0.00 -0.08 -0.04 0.93 0.68 1h6pA1 LEU 236 HD23 -0.12 0.04 -0.13 -0.04 0.89 0.63 1h6pA1 LEU 237 H -0.03 0.23 -0.23 -0.55 8.37 7.80 1h6pA1 LEU 237 HA -0.01 0.07 0.49 -0.75 4.35 4.14 1h6pA1 LEU 237 HB2 0.08 -0.02 0.11 -0.04 1.64 1.77 1h6pA1 LEU 237 HB3 -0.12 0.13 0.13 -0.04 1.64 1.73 1h6pA1 LEU 237 HG -0.07 -0.00 -0.15 -0.04 1.64 1.38 1h6pA1 LEU 237 HD13 0.08 -0.01 0.04 -0.04 0.93 1.00 1h6pA1 LEU 237 HD23 -0.28 0.01 0.01 -0.04 0.89 0.59 1h6pA1 THR 238 H -0.16 0.46 -0.14 -0.55 8.28 7.89 1h6pA1 THR 238 HA -0.10 0.03 0.36 -0.75 4.39 3.92 1h6pA1 THR 238 HB -0.19 0.12 0.10 -0.04 4.32 4.31 1h6pA1 THR 238 HG23 -0.07 -0.01 -0.07 -0.04 1.22 1.04 1h6pA1 MET 239 H -0.43 0.49 -0.19 -0.55 8.47 7.80 1h6pA1 MET 239 HA -0.25 0.03 0.41 -0.75 4.52 3.96 1h6pA1 MET 239 HB2 -0.50 0.06 0.11 -0.04 2.15 1.77 1h6pA1 MET 239 HB3 -0.33 -0.02 0.01 -0.04 2.03 1.65 1h6pA1 MET 239 HG2 -1.51 0.20 0.03 -0.04 2.63 1.32 1h6pA1 MET 239 HG3 -0.86 -0.04 -0.02 -0.04 2.56 1.60 1h6pA1 MET 239 HE3 -0.12 0.00 -0.00 -0.04 2.10 1.93 1h6pA1 ALA 240 H -0.22 0.42 -0.27 -0.55 8.40 7.78 1h6pA1 ALA 240 HA -0.13 0.03 0.44 -0.75 4.34 3.92 1h6pA1 ALA 240 HB3 -0.13 0.02 0.12 -0.04 1.41 1.38 1h6pA1 LYS 241 H -0.10 0.57 -0.08 -0.55 8.42 8.27 1h6pA1 LYS 241 HA -0.05 0.02 0.43 -0.75 4.32 3.97 1h6pA1 LYS 241 HB2 -0.07 0.11 0.16 -0.04 1.87 2.04 1h6pA1 LYS 241 HB3 -0.04 -0.04 0.01 -0.04 1.79 1.68 1h6pA1 LYS 241 HG2 -0.03 -0.04 0.02 -0.04 1.46 1.38 1h6pA1 LYS 241 HG3 -0.04 0.10 0.06 -0.04 1.46 1.53 1h6pA1 LYS 241 HD2 -0.05 -0.02 -0.08 -0.04 1.69 1.49 1h6pA1 LYS 241 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.58 1h6pA1 LYS 241 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1h6pA1 LYS 241 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1h6pA1 LYS 242 H -0.09 0.48 -0.20 -0.55 8.42 8.05 1h6pA1 LYS 242 HA -0.05 -0.01 0.41 -0.75 4.32 3.92 1h6pA1 LYS 242 HB2 -0.10 0.09 0.12 -0.04 1.87 1.94 1h6pA1 LYS 242 HB3 -0.06 -0.03 0.05 -0.04 1.79 1.71 1h6pA1 LYS 242 HG2 -0.05 -0.06 0.02 -0.04 1.46 1.33 1h6pA1 LYS 242 HG3 -0.08 0.22 0.09 -0.04 1.46 1.65 1h6pA1 LYS 242 HD2 -0.09 -0.02 -0.06 -0.04 1.69 1.48 1h6pA1 LYS 242 HD3 -0.04 -0.02 -0.01 -0.04 1.68 1.56 1h6pA1 LYS 242 HE2 -0.05 -0.01 -0.06 -0.04 2.99 2.83 1h6pA1 LYS 242 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1h6pA1 ALA 243 H -0.08 0.35 -0.42 -0.55 8.40 7.69 1h6pA1 ALA 243 HA -0.05 0.02 0.36 -0.75 4.34 3.91 1h6pA1 ALA 243 HB3 -0.07 0.03 0.12 -0.04 1.41 1.45 1h6pA1 LEU 244 H -0.04 0.36 -0.39 -0.55 8.37 7.76 1h6pA1 LEU 244 HA -0.03 0.05 0.58 -0.75 4.35 4.20 1h6pA1 LEU 244 HB2 -0.03 0.17 0.10 -0.04 1.64 1.83 1h6pA1 LEU 244 HB3 -0.02 -0.09 0.05 -0.04 1.64 1.55 1h6pA1 LEU 244 HG -0.03 0.10 0.02 -0.04 1.64 1.69 1h6pA1 LEU 244 HD13 -0.02 -0.03 0.00 -0.04 0.93 0.85 1h6pA1 LEU 244 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1h6pA1 LYS 245 H -0.03 0.37 -0.36 -0.55 8.42 7.84 1h6pA1 LYS 245 HA -0.02 0.10 0.45 -0.75 4.32 4.10 1h6pA1 LYS 245 HB2 -0.03 0.15 0.14 -0.04 1.87 2.10 1h6pA1 LYS 245 HB3 -0.02 -0.07 0.07 -0.04 1.79 1.73 1h6pA1 LYS 245 HG2 -0.02 -0.04 -0.04 -0.04 1.46 1.32 1h6pA1 LYS 245 HG3 -0.03 0.11 -0.02 -0.04 1.46 1.49 1h6pA1 LYS 245 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.63 1h6pA1 LYS 245 HD3 -0.02 -0.04 0.00 -0.04 1.68 1.58 1h6pA1 LYS 245 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.87 1h6pA1 LYS 245 HE3 -0.03 0.05 -0.11 -0.04 2.99 2.86