============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. HIS 12 0.900 -17.809 12.890 -5.578 -99.200 -91.000 TRP 27 1.040 -3.142 -11.856 4.412 -99.200 -91.000 TRP6 27 1.020 -4.403 -10.453 5.829 -99.200 -91.000 PHE 29 1.000 3.239 -8.084 8.954 -99.200 -91.000 TRP 39 1.040 6.919 -2.101 10.961 -99.200 -91.000 TRP6 39 1.020 7.340 -1.308 8.779 -99.200 -91.000 TRP 43 1.040 -6.105 -9.405 0.937 -99.200 -91.000 TRP6 43 1.020 -4.369 -10.976 0.651 -99.200 -91.000 PHE 44 1.000 -0.611 -3.160 2.057 -99.200 -91.000 PHE 52 1.000 -7.685 -0.007 -5.120 -99.200 -91.000 TYR 53 0.840 -5.386 0.617 3.743 -99.200 -91.000 TYR 54 0.840 -10.088 -4.267 -0.283 -99.200 -91.000 PHE 71 1.000 2.223 7.938 -3.306 -99.200 -91.000 HIS 86 0.900 14.596 -9.681 3.843 -99.200 -91.000 PHE 88 1.000 7.266 -3.016 -0.516 -99.200 -91.000 HIS 92 0.900 2.259 12.490 -5.355 -99.200 -91.000 TYR 98 0.840 0.051 5.522 2.264 -99.200 -91.000 PHE 99 1.000 8.543 4.096 5.440 -99.200 -91.000 PHE 100 1.000 3.149 0.163 1.163 -99.200 -91.000 TRP 111 1.040 4.124 -7.561 -2.451 -99.200 -91.000 TRP6 111 1.020 1.965 -6.902 -3.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yryA15 GLY 1 HA2 -0.00 -0.02 0.15 -0.51 4.01 3.63 2yryA15 GLY 1 HA3 -0.00 -0.10 0.23 -0.51 4.01 3.63 2yryA15 SER 2 H 0.00 0.09 0.09 -0.55 8.46 8.09 2yryA15 SER 2 HA 0.00 0.00 0.34 -0.75 4.49 4.08 2yryA15 SER 2 HB2 0.00 -0.04 -0.03 -0.04 3.95 3.84 2yryA15 SER 2 HB3 0.00 0.10 0.04 -0.04 3.93 4.04 2yryA15 SER 3 H 0.00 -0.08 -0.43 -0.55 8.46 7.40 2yryA15 SER 3 HA 0.00 0.16 0.70 -0.75 4.49 4.60 2yryA15 SER 3 HB2 0.00 -0.09 -0.01 -0.04 3.95 3.82 2yryA15 SER 3 HB3 0.00 0.05 0.08 -0.04 3.93 4.01 2yryA15 GLY 4 H 0.00 0.12 0.13 -0.55 8.43 8.14 2yryA15 GLY 4 HA2 0.00 0.20 0.85 -0.51 4.01 4.55 2yryA15 GLY 4 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 2yryA15 SER 5 H 0.00 0.20 0.19 -0.55 8.46 8.30 2yryA15 SER 5 HA 0.00 0.19 0.81 -0.75 4.49 4.74 2yryA15 SER 5 HB2 0.00 -0.01 -0.03 -0.04 3.95 3.87 2yryA15 SER 5 HB3 0.00 -0.02 0.11 -0.04 3.93 3.97 2yryA15 SER 6 H 0.00 0.25 0.19 -0.55 8.46 8.36 2yryA15 SER 6 HA 0.00 0.13 0.72 -0.75 4.49 4.59 2yryA15 SER 6 HB2 0.00 -0.02 -0.00 -0.04 3.95 3.89 2yryA15 SER 6 HB3 0.00 0.00 0.03 -0.04 3.93 3.93 2yryA15 GLY 7 H 0.01 0.22 0.20 -0.55 8.43 8.31 2yryA15 GLY 7 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 2yryA15 GLY 7 HA3 0.01 0.18 0.92 -0.51 4.01 4.61 2yryA15 GLY 8 H 0.01 0.02 0.18 -0.55 8.43 8.10 2yryA15 GLY 8 HA2 0.01 0.07 0.29 -0.51 4.01 3.87 2yryA15 GLY 8 HA3 0.01 0.14 0.64 -0.51 4.01 4.28 2yryA15 LYS 9 H 0.02 0.00 0.22 -0.55 8.42 8.11 2yryA15 LYS 9 HA 0.02 0.24 0.91 -0.75 4.32 4.73 2yryA15 LYS 9 HB2 0.02 0.04 0.11 -0.04 1.87 2.00 2yryA15 LYS 9 HB3 0.02 0.01 0.05 -0.04 1.79 1.83 2yryA15 LYS 9 HG2 0.02 -0.10 0.10 -0.04 1.46 1.44 2yryA15 LYS 9 HG3 0.02 0.02 -0.18 -0.04 1.46 1.29 2yryA15 LYS 9 HD2 0.03 0.03 -0.05 -0.04 1.69 1.66 2yryA15 LYS 9 HD3 0.03 0.02 0.00 -0.04 1.68 1.70 2yryA15 LYS 9 HE2 0.04 0.04 -0.02 -0.04 2.99 3.01 2yryA15 LYS 9 HE3 0.03 -0.02 0.00 -0.04 2.99 2.96 2yryA15 ARG 10 H 0.03 0.26 0.20 -0.55 8.46 8.40 2yryA15 ARG 10 HA 0.03 0.12 0.64 -0.75 4.34 4.37 2yryA15 ARG 10 HB2 0.04 -0.00 0.02 -0.04 1.90 1.92 2yryA15 ARG 10 HB3 0.03 0.09 -0.29 -0.04 1.80 1.59 2yryA15 ARG 10 HG2 0.04 -0.03 -0.17 -0.04 1.67 1.47 2yryA15 ARG 10 HG3 0.04 0.01 -0.10 -0.04 1.67 1.58 2yryA15 ARG 10 HD2 0.02 0.05 -0.09 -0.04 3.22 3.16 2yryA15 ARG 10 HD3 0.02 -0.11 -0.01 -0.04 3.22 3.08 2yryA15 SER 11 H 0.03 0.24 0.08 -0.55 8.46 8.26 2yryA15 SER 11 HA 0.05 0.12 0.88 -0.75 4.49 4.78 2yryA15 SER 11 HB2 0.03 -0.00 -0.16 -0.04 3.95 3.78 2yryA15 SER 11 HB3 0.02 0.03 0.10 -0.04 3.93 4.04 2yryA15 HIS 12 H 0.12 0.12 0.09 -0.55 8.41 8.19 2yryA15 HIS 12 HA 0.01 0.22 0.92 -0.75 4.63 5.02 2yryA15 HIS 12 HB2 0.00 -0.02 -0.00 -0.04 3.26 3.21 2yryA15 HIS 12 HB3 0.00 0.01 0.13 -0.04 3.20 3.29 2yryA15 HIS 12 HD2 -0.00 0.00 -0.28 -0.04 6.97 6.65 2yryA15 HIS 12 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 2yryA15 SER 13 H 0.13 0.13 0.17 -0.55 8.46 8.35 2yryA15 SER 13 HA 0.04 0.08 0.43 -0.75 4.49 4.29 2yryA15 SER 13 HB2 0.05 0.03 0.04 -0.04 3.95 4.03 2yryA15 SER 13 HB3 0.15 0.22 -0.11 -0.04 3.93 4.14 2yryA15 MET 14 H 0.01 0.21 0.14 -0.55 8.47 8.29 2yryA15 MET 14 HA 0.02 0.20 0.98 -0.75 4.52 4.97 2yryA15 MET 14 HB2 0.03 -0.02 0.06 -0.04 2.15 2.18 2yryA15 MET 14 HB3 0.08 0.02 -0.07 -0.04 2.03 2.03 2yryA15 MET 14 HG2 0.04 -0.08 -0.31 -0.04 2.63 2.24 2yryA15 MET 14 HG3 0.04 0.03 -0.07 -0.04 2.56 2.52 2yryA15 MET 14 HE3 0.07 0.00 -0.07 -0.04 2.10 2.06 2yryA15 LYS 15 H -0.03 0.28 0.14 -0.55 8.42 8.26 2yryA15 LYS 15 HA -0.23 0.08 0.66 -0.75 4.32 4.08 2yryA15 LYS 15 HB2 -0.06 -0.01 -0.33 -0.04 1.87 1.43 2yryA15 LYS 15 HB3 -0.08 0.03 -0.11 -0.04 1.79 1.59 2yryA15 LYS 15 HG2 -0.13 -0.06 0.12 -0.04 1.46 1.36 2yryA15 LYS 15 HG3 -0.06 -0.01 -0.02 -0.04 1.46 1.33 2yryA15 LYS 15 HD2 -0.09 0.02 -0.13 -0.04 1.69 1.45 2yryA15 LYS 15 HD3 -0.15 -0.08 0.07 -0.04 1.68 1.47 2yryA15 LYS 15 HE2 -0.06 0.04 0.01 -0.04 2.99 2.94 2yryA15 LYS 15 HE3 -0.06 -0.03 0.02 -0.04 2.99 2.88 2yryA15 ARG 16 H -0.44 0.11 0.06 -0.55 8.46 7.63 2yryA15 ARG 16 HA -0.39 0.09 0.46 -0.75 4.34 3.75 2yryA15 ARG 16 HB2 -1.16 -0.03 -0.03 -0.04 1.90 0.65 2yryA15 ARG 16 HB3 -0.26 0.01 -0.01 -0.04 1.80 1.49 2yryA15 ARG 16 HG2 -0.04 0.14 -0.40 -0.04 1.67 1.32 2yryA15 ARG 16 HG3 0.10 -0.03 -0.09 -0.04 1.67 1.61 2yryA15 ARG 16 HD2 0.20 -0.05 -0.15 -0.04 3.22 3.19 2yryA15 ARG 16 HD3 0.02 -0.01 -0.15 -0.04 3.22 3.03 2yryA15 ASN 17 H 0.01 0.12 0.10 -0.55 8.53 8.22 2yryA15 ASN 17 HA -0.03 0.21 0.67 -0.75 4.76 4.86 2yryA15 ASN 17 HB2 0.02 0.09 0.13 -0.04 2.88 3.08 2yryA15 ASN 17 HB3 0.02 -0.15 0.15 -0.04 2.79 2.77 2yryA15 ASN 17 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 2yryA15 ASN 17 HD22 0.00 0.02 0.01 -0.04 7.74 7.74 2yryA15 PRO 18 HA -0.01 0.12 0.34 -0.51 4.44 4.39 2yryA15 PRO 18 HB2 -0.01 0.03 0.00 -0.04 2.28 2.26 2yryA15 PRO 18 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 2yryA15 PRO 18 HG2 -0.01 0.00 0.02 -0.04 2.03 2.00 2yryA15 PRO 18 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 2yryA15 PRO 18 HD2 -0.02 0.03 0.24 -0.04 3.68 3.89 2yryA15 PRO 18 HD3 -0.03 0.33 0.25 -0.04 3.65 4.15 2yryA15 ASN 19 H -0.00 -0.03 -0.40 -0.55 8.53 7.55 2yryA15 ASN 19 HA 0.00 0.17 0.61 -0.75 4.76 4.78 2yryA15 ASN 19 HB2 0.00 -0.03 -0.02 -0.04 2.88 2.80 2yryA15 ASN 19 HB3 0.00 0.02 0.02 -0.04 2.79 2.80 2yryA15 ASN 19 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 2yryA15 ASN 19 HD22 -0.00 0.09 -0.23 -0.04 7.74 7.55 2yryA15 ALA 20 H 0.02 -0.05 -0.20 -0.55 8.40 7.62 2yryA15 ALA 20 HA 0.02 0.10 0.46 -0.75 4.34 4.16 2yryA15 ALA 20 HB3 0.04 -0.05 0.08 -0.04 1.41 1.44 2yryA15 PRO 21 HA 0.02 0.06 0.41 -0.51 4.44 4.42 2yryA15 PRO 21 HB2 0.00 0.08 -0.07 -0.04 2.28 2.25 2yryA15 PRO 21 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 2yryA15 PRO 21 HG2 0.01 -0.02 0.11 -0.04 2.03 2.09 2yryA15 PRO 21 HG3 0.00 0.04 0.10 -0.04 2.03 2.13 2yryA15 PRO 21 HD2 0.01 -0.02 0.24 -0.04 3.68 3.87 2yryA15 PRO 21 HD3 0.01 0.26 0.26 -0.04 3.65 4.14 2yryA15 VAL 22 H 0.03 0.13 0.13 -0.55 8.24 7.97 2yryA15 VAL 22 HA 0.04 0.01 0.36 -0.75 4.13 3.80 2yryA15 VAL 22 HB 0.03 -0.00 0.10 -0.04 2.12 2.21 2yryA15 VAL 22 HG13 0.04 -0.02 -0.26 -0.04 0.97 0.70 2yryA15 VAL 22 HG23 0.06 0.01 0.01 -0.04 0.95 0.99 2yryA15 THR 23 H 0.01 0.39 0.48 -0.55 8.28 8.62 2yryA15 THR 23 HA -0.03 0.05 0.44 -0.75 4.39 4.09 2yryA15 THR 23 HB -0.02 -0.09 0.17 -0.04 4.32 4.34 2yryA15 THR 23 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.08 2yryA15 LYS 24 H -0.04 0.22 0.14 -0.55 8.42 8.18 2yryA15 LYS 24 HA -0.21 0.17 0.61 -0.75 4.32 4.14 2yryA15 LYS 24 HB2 -0.34 0.06 -0.29 -0.04 1.87 1.26 2yryA15 LYS 24 HB3 -0.70 -0.09 -0.07 -0.04 1.79 0.89 2yryA15 LYS 24 HG2 -0.74 -0.01 -0.04 -0.04 1.46 0.62 2yryA15 LYS 24 HG3 -0.50 0.09 0.03 -0.04 1.46 1.03 2yryA15 LYS 24 HD2 -0.93 0.08 -0.15 -0.04 1.69 0.66 2yryA15 LYS 24 HD3 -2.84 -0.08 -0.16 -0.04 1.68 -1.44 2yryA15 LYS 24 HE2 -0.82 0.03 -0.12 -0.04 2.99 2.03 2yryA15 LYS 24 HE3 -2.41 -0.05 -0.18 -0.04 2.99 0.31 2yryA15 ALA 25 H -0.17 0.26 0.12 -0.55 8.40 8.07 2yryA15 ALA 25 HA -0.16 0.28 1.06 -0.75 4.34 4.77 2yryA15 ALA 25 HB3 0.10 0.00 0.01 -0.04 1.41 1.48 2yryA15 GLY 26 H -0.44 0.56 0.25 -0.55 8.43 8.25 2yryA15 GLY 26 HA2 0.34 0.06 0.54 -0.51 4.01 4.43 2yryA15 GLY 26 HA3 0.43 0.04 0.26 -0.51 4.01 4.23 2yryA15 TRP 27 H 0.82 0.15 0.14 -0.55 7.97 8.53 2yryA15 TRP 27 HA 0.41 0.08 0.65 -0.75 4.62 5.00 2yryA15 TRP 27 HB2 0.36 -0.04 0.21 -0.04 3.23 3.72 2yryA15 TRP 27 HB3 0.24 0.07 0.02 -0.04 3.23 3.51 2yryA15 TRP 27 HD1 0.40 -0.00 0.04 -0.04 7.22 7.62 2yryA15 TRP 27 HE1 -0.53 0.02 -0.01 -0.04 10.20 9.64 2yryA15 TRP 27 HE3 0.15 0.13 -0.35 -0.04 7.59 7.48 2yryA15 TRP 27 HZ2 -0.19 -0.11 0.02 -0.04 7.44 7.12 2yryA15 TRP 27 HZ3 0.14 0.17 -0.10 -0.04 7.13 7.30 2yryA15 TRP 27 HH2 0.09 0.02 0.11 -0.04 7.19 7.37 2yryA15 LEU 28 H -0.05 0.30 0.46 -0.55 8.37 8.53 2yryA15 LEU 28 HA 0.16 0.17 0.93 -0.75 4.35 4.86 2yryA15 LEU 28 HB2 -1.44 0.02 0.06 -0.04 1.64 0.23 2yryA15 LEU 28 HB3 -0.61 -0.07 0.04 -0.04 1.64 0.96 2yryA15 LEU 28 HG -0.30 0.02 -0.35 -0.04 1.64 0.97 2yryA15 LEU 28 HD13 -1.76 -0.01 -0.14 -0.04 0.93 -1.01 2yryA15 LEU 28 HD23 -0.12 -0.00 -0.18 -0.04 0.89 0.54 2yryA15 PHE 29 H 0.15 0.37 0.21 -0.55 8.34 8.52 2yryA15 PHE 29 HA 0.11 0.23 0.88 -0.75 4.62 5.10 2yryA15 PHE 29 HB2 -0.08 -0.01 0.13 -0.04 3.15 3.15 2yryA15 PHE 29 HB3 0.21 -0.04 -0.20 -0.04 3.06 2.99 2yryA15 PHE 29 HD2 0.08 -0.04 -0.28 -0.04 7.28 7.00 2yryA15 PHE 29 HE2 0.08 0.04 -0.09 -0.04 7.38 7.37 2yryA15 PHE 29 HZ 0.03 0.01 -0.05 -0.04 7.32 7.27 2yryA15 LYS 30 H 0.17 0.58 0.21 -0.55 8.42 8.83 2yryA15 LYS 30 HA 0.37 0.26 0.82 -0.75 4.32 5.02 2yryA15 LYS 30 HB2 0.48 -0.07 0.11 -0.04 1.87 2.35 2yryA15 LYS 30 HB3 0.15 0.03 0.20 -0.04 1.79 2.13 2yryA15 LYS 30 HG2 0.21 0.10 0.07 -0.04 1.46 1.80 2yryA15 LYS 30 HG3 0.77 -0.05 0.05 -0.04 1.46 2.19 2yryA15 LYS 30 HD2 -0.10 0.01 -0.01 -0.04 1.69 1.55 2yryA15 LYS 30 HD3 0.17 -0.02 -0.02 -0.04 1.68 1.77 2yryA15 LYS 30 HE2 -0.16 -0.03 -0.05 -0.04 2.99 2.71 2yryA15 LYS 30 HE3 -1.36 0.00 -0.05 -0.04 2.99 1.54 2yryA15 GLN 31 H 0.16 0.25 0.16 -0.55 8.47 8.48 2yryA15 GLN 31 HA -0.77 -0.08 0.31 -0.75 4.36 3.07 2yryA15 GLN 31 HB2 -0.91 -0.09 0.07 -0.04 2.15 1.18 2yryA15 GLN 31 HB3 -0.59 0.08 -0.00 -0.04 2.02 1.46 2yryA15 GLN 31 HG2 -1.26 -0.10 0.08 -0.04 2.40 1.09 2yryA15 GLN 31 HG3 -3.30 -0.07 -0.01 -0.04 2.39 -1.03 2yryA15 GLN 31 HE21 -0.85 -0.06 -0.04 -0.04 6.97 5.98 2yryA15 GLN 31 HE22 -0.66 0.43 0.01 -0.04 7.69 7.43 2yryA15 ALA 32 H -0.57 -0.01 0.08 -0.55 8.40 7.35 2yryA15 ALA 32 HA -0.16 0.17 0.79 -0.75 4.34 4.38 2yryA15 ALA 32 HB3 -0.16 0.06 0.14 -0.04 1.41 1.41 2yryA15 SER 33 H -0.13 0.11 0.16 -0.55 8.46 8.04 2yryA15 SER 33 HA -0.19 0.17 0.78 -0.75 4.49 4.50 2yryA15 SER 33 HB2 -0.09 0.04 0.09 -0.04 3.95 3.95 2yryA15 SER 33 HB3 -0.10 -0.08 0.17 -0.04 3.93 3.88 2yryA15 SER 34 H -0.11 0.09 0.13 -0.55 8.46 8.03 2yryA15 SER 34 HA -0.10 0.02 0.31 -0.75 4.49 3.96 2yryA15 SER 34 HB2 -0.08 0.02 0.13 -0.04 3.95 3.98 2yryA15 SER 34 HB3 -0.06 0.01 0.09 -0.04 3.93 3.93 2yryA15 GLY 35 H -0.07 0.12 0.04 -0.55 8.43 7.97 2yryA15 GLY 35 HA2 -0.04 -0.00 0.38 -0.51 4.01 3.83 2yryA15 GLY 35 HA3 -0.04 0.21 0.84 -0.51 4.01 4.50 2yryA15 VAL 36 H -0.07 0.43 -0.33 -0.55 8.24 7.72 2yryA15 VAL 36 HA -0.04 0.13 0.87 -0.75 4.13 4.33 2yryA15 VAL 36 HB -0.06 -0.01 0.14 -0.04 2.12 2.14 2yryA15 VAL 36 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 2yryA15 VAL 36 HG23 -0.03 -0.00 -0.08 -0.04 0.95 0.80 2yryA15 LYS 37 H -0.05 0.23 0.04 -0.55 8.42 8.08 2yryA15 LYS 37 HA -0.15 0.13 0.68 -0.75 4.32 4.23 2yryA15 LYS 37 HB2 -0.06 0.01 0.03 -0.04 1.87 1.80 2yryA15 LYS 37 HB3 -0.03 0.01 0.22 -0.04 1.79 1.95 2yryA15 LYS 37 HG2 -0.05 -0.02 -0.05 -0.04 1.46 1.30 2yryA15 LYS 37 HG3 -0.12 0.01 -0.03 -0.04 1.46 1.27 2yryA15 LYS 37 HD2 -0.03 0.00 0.01 -0.04 1.69 1.63 2yryA15 LYS 37 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.59 2yryA15 LYS 37 HE2 -0.09 -0.00 -0.06 -0.04 2.99 2.80 2yryA15 LYS 37 HE3 -0.06 -0.00 -0.05 -0.04 2.99 2.84 2yryA15 GLN 38 H -0.15 0.32 -0.08 -0.55 8.47 8.01 2yryA15 GLN 38 HA 0.09 -0.01 0.43 -0.75 4.36 4.11 2yryA15 GLN 38 HB2 0.09 0.02 0.04 -0.04 2.15 2.26 2yryA15 GLN 38 HB3 0.03 0.17 -0.27 -0.04 2.02 1.91 2yryA15 GLN 38 HG2 -0.01 -0.08 -0.19 -0.04 2.40 2.08 2yryA15 GLN 38 HG3 0.05 0.08 -0.22 -0.04 2.39 2.26 2yryA15 GLN 38 HE21 0.00 -0.05 -0.20 -0.04 6.97 6.69 2yryA15 GLN 38 HE22 0.02 0.00 -0.06 -0.04 7.69 7.61 2yryA15 TRP 39 H 0.45 0.10 0.05 -0.55 7.97 8.03 2yryA15 TRP 39 HA 0.04 0.02 0.30 -0.75 4.62 4.23 2yryA15 TRP 39 HB2 0.20 0.01 -0.04 -0.04 3.23 3.36 2yryA15 TRP 39 HB3 0.22 0.00 -0.28 -0.04 3.23 3.13 2yryA15 TRP 39 HD1 0.01 0.02 0.01 -0.04 7.22 7.22 2yryA15 TRP 39 HE1 -0.05 0.02 -0.08 -0.04 10.20 10.06 2yryA15 TRP 39 HE3 0.08 0.19 -0.34 -0.04 7.59 7.48 2yryA15 TRP 39 HZ2 -0.06 -0.03 -0.10 -0.04 7.44 7.21 2yryA15 TRP 39 HZ3 0.02 -0.07 -0.25 -0.04 7.13 6.79 2yryA15 TRP 39 HH2 0.12 -0.02 -0.16 -0.04 7.19 7.09 2yryA15 ASN 40 H 0.22 0.61 0.03 -0.55 8.53 8.85 2yryA15 ASN 40 HA 0.12 0.14 0.90 -0.75 4.76 5.16 2yryA15 ASN 40 HB2 0.08 0.01 0.16 -0.04 2.88 3.09 2yryA15 ASN 40 HB3 0.07 -0.00 0.01 -0.04 2.79 2.82 2yryA15 ASN 40 HD21 0.06 -0.01 -0.15 -0.04 7.03 6.90 2yryA15 ASN 40 HD22 0.02 0.01 -0.09 -0.04 7.74 7.63 2yryA15 LYS 41 H -0.06 0.19 0.09 -0.55 8.42 8.09 2yryA15 LYS 41 HA -0.53 0.13 0.74 -0.75 4.32 3.91 2yryA15 LYS 41 HB2 -1.62 -0.04 0.03 -0.04 1.87 0.20 2yryA15 LYS 41 HB3 -0.30 -0.01 0.15 -0.04 1.79 1.59 2yryA15 LYS 41 HG2 0.04 0.05 -0.25 -0.04 1.46 1.27 2yryA15 LYS 41 HG3 -1.28 -0.00 -0.16 -0.04 1.46 -0.02 2yryA15 LYS 41 HD2 -0.06 -0.02 -0.05 -0.04 1.69 1.52 2yryA15 LYS 41 HD3 -0.23 -0.00 -0.03 -0.04 1.68 1.38 2yryA15 LYS 41 HE2 -0.75 -0.02 -0.08 -0.04 2.99 2.10 2yryA15 LYS 41 HE3 0.06 0.00 -0.09 -0.04 2.99 2.92 2yryA15 ARG 42 H 0.11 0.54 0.43 -0.55 8.46 8.99 2yryA15 ARG 42 HA 0.57 0.22 0.78 -0.75 4.34 5.15 2yryA15 ARG 42 HB2 0.35 -0.05 -0.09 -0.04 1.90 2.07 2yryA15 ARG 42 HB3 0.30 0.04 -0.06 -0.04 1.80 2.04 2yryA15 ARG 42 HG2 0.18 0.01 -0.90 -0.04 1.67 0.92 2yryA15 ARG 42 HG3 0.15 -0.03 -0.19 -0.04 1.67 1.56 2yryA15 ARG 42 HD2 0.24 -0.11 -0.08 -0.04 3.22 3.23 2yryA15 ARG 42 HD3 0.29 0.19 0.15 -0.04 3.22 3.81 2yryA15 TRP 43 H 0.08 0.43 0.08 -0.55 7.97 8.01 2yryA15 TRP 43 HA -1.07 0.01 0.61 -0.75 4.62 3.41 2yryA15 TRP 43 HB2 -1.48 -0.08 -0.14 -0.04 3.23 1.49 2yryA15 TRP 43 HB3 -0.29 0.10 0.08 -0.04 3.23 3.09 2yryA15 TRP 43 HD1 -0.05 -0.05 -0.07 -0.04 7.22 7.01 2yryA15 TRP 43 HE1 -0.06 0.03 -0.12 -0.04 10.20 10.01 2yryA15 TRP 43 HE3 -2.68 -0.01 -0.09 -0.04 7.59 4.77 2yryA15 TRP 43 HZ2 0.00 0.04 -0.09 -0.04 7.44 7.35 2yryA15 TRP 43 HZ3 0.07 -0.19 -0.02 -0.04 7.13 6.96 2yryA15 TRP 43 HH2 0.10 0.09 -0.21 -0.04 7.19 7.12 2yryA15 PHE 44 H -0.47 0.27 0.28 -0.55 8.34 7.86 2yryA15 PHE 44 HA -0.33 0.15 0.88 -0.75 4.62 4.57 2yryA15 PHE 44 HB2 -0.49 0.20 0.26 -0.04 3.15 3.07 2yryA15 PHE 44 HB3 -0.60 -0.02 -0.06 -0.04 3.06 2.34 2yryA15 PHE 44 HD2 -0.55 -0.03 -0.38 -0.04 7.28 6.29 2yryA15 PHE 44 HE2 -0.88 0.01 -0.14 -0.04 7.38 6.33 2yryA15 PHE 44 HZ 0.06 0.03 -0.07 -0.04 7.32 7.31 2yryA15 VAL 45 H -0.28 0.46 0.28 -0.55 8.24 8.14 2yryA15 VAL 45 HA -0.12 0.20 1.00 -0.75 4.13 4.46 2yryA15 VAL 45 HB 0.19 0.07 0.13 -0.04 2.12 2.47 2yryA15 VAL 45 HG13 0.13 -0.01 -0.23 -0.04 0.97 0.82 2yryA15 VAL 45 HG23 -0.22 -0.01 -0.36 -0.04 0.95 0.31 2yryA15 LEU 46 H 0.06 0.63 0.27 -0.55 8.37 8.78 2yryA15 LEU 46 HA -0.12 0.28 1.03 -0.75 4.35 4.79 2yryA15 LEU 46 HB2 0.23 -0.01 -0.01 -0.04 1.64 1.81 2yryA15 LEU 46 HB3 0.05 -0.18 0.24 -0.04 1.64 1.71 2yryA15 LEU 46 HG -0.02 -0.05 -0.24 -0.04 1.64 1.28 2yryA15 LEU 46 HD13 -0.08 0.06 -0.33 -0.04 0.93 0.54 2yryA15 LEU 46 HD23 0.05 0.01 -0.23 -0.04 0.89 0.68 2yryA15 VAL 47 H -0.11 0.77 0.28 -0.55 8.24 8.63 2yryA15 VAL 47 HA 0.06 0.09 0.81 -0.75 4.13 4.33 2yryA15 VAL 47 HB 0.39 -0.02 -0.07 -0.04 2.12 2.39 2yryA15 VAL 47 HG13 0.14 0.01 -0.14 -0.04 0.97 0.95 2yryA15 VAL 47 HG23 0.11 0.08 -0.30 -0.04 0.95 0.80 2yryA15 ASP 48 H 0.05 0.23 0.12 -0.55 8.40 8.25 2yryA15 ASP 48 HA 0.03 0.07 0.37 -0.75 4.63 4.35 2yryA15 ASP 48 HB2 0.10 -0.08 -0.07 -0.04 2.71 2.63 2yryA15 ASP 48 HB3 0.15 0.16 0.21 -0.04 2.70 3.18 2yryA15 ARG 49 H -0.01 0.07 -0.06 -0.55 8.46 7.92 2yryA15 ARG 49 HA -0.03 0.01 0.25 -0.75 4.34 3.81 2yryA15 ARG 49 HB2 -0.01 0.06 -0.22 -0.04 1.90 1.70 2yryA15 ARG 49 HB3 -0.01 0.17 0.27 -0.04 1.80 2.19 2yryA15 ARG 49 HG2 -0.00 -0.04 0.10 -0.04 1.67 1.69 2yryA15 ARG 49 HG3 0.00 -0.09 -0.04 -0.04 1.67 1.50 2yryA15 ARG 49 HD2 0.01 -0.01 0.05 -0.04 3.22 3.22 2yryA15 ARG 49 HD3 0.01 0.20 0.11 -0.04 3.22 3.50 2yryA15 CYS 50 H -0.14 0.08 -0.92 -0.55 8.50 6.97 2yryA15 CYS 50 HA -0.28 0.01 0.92 -0.75 4.58 4.48 2yryA15 CYS 50 HB2 -0.10 0.16 -0.10 -0.04 2.97 2.89 2yryA15 CYS 50 HB3 -0.46 0.10 -0.00 -0.04 2.97 2.56 2yryA15 LEU 51 H -0.53 0.40 0.27 -0.55 8.37 7.96 2yryA15 LEU 51 HA -0.50 0.18 0.92 -0.75 4.35 4.20 2yryA15 LEU 51 HB2 -0.37 -0.00 0.05 -0.04 1.64 1.27 2yryA15 LEU 51 HB3 -0.49 -0.05 0.11 -0.04 1.64 1.17 2yryA15 LEU 51 HG -0.35 0.01 -0.10 -0.04 1.64 1.16 2yryA15 LEU 51 HD13 -0.54 -0.01 -0.13 -0.04 0.93 0.21 2yryA15 LEU 51 HD23 -0.85 -0.01 -0.23 -0.04 0.89 -0.23 2yryA15 PHE 52 H -0.39 0.77 0.38 -0.55 8.34 8.54 2yryA15 PHE 52 HA -0.47 0.20 1.01 -0.75 4.62 4.61 2yryA15 PHE 52 HB2 -0.17 0.02 0.11 -0.04 3.15 3.06 2yryA15 PHE 52 HB3 -0.58 -0.05 -0.06 -0.04 3.06 2.34 2yryA15 PHE 52 HD2 -0.15 0.00 -0.10 -0.04 7.28 7.00 2yryA15 PHE 52 HE2 -0.07 0.02 -0.15 -0.04 7.38 7.13 2yryA15 PHE 52 HZ -0.06 0.08 -0.18 -0.04 7.32 7.12 2yryA15 TYR 53 H -0.66 0.39 0.21 -0.55 8.29 7.68 2yryA15 TYR 53 HA -0.44 0.38 1.16 -0.75 4.56 4.91 2yryA15 TYR 53 HB2 -0.36 0.05 -0.10 -0.04 3.06 2.61 2yryA15 TYR 53 HB3 -1.19 -0.06 -0.05 -0.04 2.98 1.64 2yryA15 TYR 53 HD2 -0.26 -0.01 -0.13 -0.04 7.15 6.71 2yryA15 TYR 53 HE2 -0.06 -0.02 -0.08 -0.04 6.85 6.65 2yryA15 TYR 54 H 0.14 0.57 0.29 -0.55 8.29 8.74 2yryA15 TYR 54 HA -0.02 0.10 1.01 -0.75 4.56 4.89 2yryA15 TYR 54 HB2 0.18 0.18 0.22 -0.04 3.06 3.60 2yryA15 TYR 54 HB3 0.07 -0.15 0.19 -0.04 2.98 3.04 2yryA15 TYR 54 HD2 0.02 0.16 -0.16 -0.04 7.15 7.14 2yryA15 TYR 54 HE2 -0.04 0.05 -0.32 -0.04 6.85 6.50 2yryA15 LYS 55 H 0.18 0.19 0.25 -0.55 8.42 8.49 2yryA15 LYS 55 HA 0.23 0.09 0.40 -0.75 4.32 4.28 2yryA15 LYS 55 HB2 0.15 0.05 0.09 -0.04 1.87 2.12 2yryA15 LYS 55 HB3 0.14 0.05 0.19 -0.04 1.79 2.13 2yryA15 LYS 55 HG2 0.15 -0.09 0.18 -0.04 1.46 1.66 2yryA15 LYS 55 HG3 0.14 0.00 -0.03 -0.04 1.46 1.53 2yryA15 LYS 55 HD2 0.09 0.05 0.01 -0.04 1.69 1.80 2yryA15 LYS 55 HD3 0.09 0.05 0.06 -0.04 1.68 1.84 2yryA15 LYS 55 HE2 0.08 -0.06 0.01 -0.04 2.99 2.97 2yryA15 LYS 55 HE3 0.06 0.06 0.01 -0.04 2.99 3.07 2yryA15 ASP 56 H 0.22 -0.03 -0.27 -0.55 8.40 7.77 2yryA15 ASP 56 HA 0.49 0.25 0.78 -0.75 4.63 5.39 2yryA15 ASP 56 HB2 0.13 -0.06 -0.03 -0.04 2.71 2.71 2yryA15 ASP 56 HB3 0.20 -0.06 0.14 -0.04 2.70 2.94 2yryA15 GLU 57 H 0.18 0.22 0.08 -0.55 8.60 8.54 2yryA15 GLU 57 HA -0.72 0.13 0.51 -0.75 4.29 3.46 2yryA15 GLU 57 HB2 -0.60 0.07 0.17 -0.04 2.09 1.69 2yryA15 GLU 57 HB3 -0.58 -0.01 0.09 -0.04 1.99 1.45 2yryA15 GLU 57 HG2 -0.01 0.03 0.05 -0.04 2.34 2.37 2yryA15 GLU 57 HG3 0.03 -0.07 0.06 -0.04 2.34 2.31 2yryA15 LYS 58 H -0.02 0.23 -0.84 -0.55 8.42 7.24 2yryA15 LYS 58 HA -0.07 0.26 0.74 -0.75 4.32 4.49 2yryA15 LYS 58 HB2 0.00 -0.12 -0.00 -0.04 1.87 1.71 2yryA15 LYS 58 HB3 -0.03 0.07 -0.05 -0.04 1.79 1.74 2yryA15 LYS 58 HG2 0.01 -0.09 -0.27 -0.04 1.46 1.06 2yryA15 LYS 58 HG3 0.03 -0.00 -0.07 -0.04 1.46 1.38 2yryA15 LYS 58 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 2yryA15 LYS 58 HD3 -0.02 0.08 -0.05 -0.04 1.68 1.65 2yryA15 LYS 58 HE2 -0.00 0.04 -0.04 -0.04 2.99 2.95 2yryA15 LYS 58 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.87 2yryA15 GLU 59 H -0.17 0.07 0.05 -0.55 8.60 8.01 2yryA15 GLU 59 HA -1.51 -0.01 0.21 -0.75 4.29 2.22 2yryA15 GLU 59 HB2 -0.20 0.23 -0.22 -0.04 2.09 1.86 2yryA15 GLU 59 HB3 -0.40 0.02 0.11 -0.04 1.99 1.68 2yryA15 GLU 59 HG2 -0.36 -0.01 -0.08 -0.04 2.34 1.86 2yryA15 GLU 59 HG3 -0.04 -0.09 -0.27 -0.04 2.34 1.90 2yryA15 GLU 60 H -0.12 -0.10 -0.18 -0.55 8.60 7.65 2yryA15 GLU 60 HA -0.07 0.29 0.83 -0.75 4.29 4.59 2yryA15 GLU 60 HB2 0.00 -0.16 0.08 -0.04 2.09 1.97 2yryA15 GLU 60 HB3 -0.01 0.05 -0.04 -0.04 1.99 1.94 2yryA15 GLU 60 HG2 -0.06 0.16 -0.41 -0.04 2.34 1.98 2yryA15 GLU 60 HG3 -0.02 -0.05 -0.08 -0.04 2.34 2.15 2yryA15 SER 61 H 0.08 0.01 0.10 -0.55 8.46 8.11 2yryA15 SER 61 HA 0.05 0.24 0.92 -0.75 4.49 4.94 2yryA15 SER 61 HB2 0.03 -0.01 -0.00 -0.04 3.95 3.93 2yryA15 SER 61 HB3 0.05 -0.04 0.02 -0.04 3.93 3.92 2yryA15 ILE 62 H 0.00 0.23 0.08 -0.55 8.25 8.02 2yryA15 ILE 62 HA -0.35 0.03 0.56 -0.75 4.18 3.66 2yryA15 ILE 62 HB -0.16 0.08 0.10 -0.04 1.89 1.87 2yryA15 ILE 62 HG12 -0.40 -0.00 -0.15 -0.04 1.49 0.90 2yryA15 ILE 62 HG13 0.07 0.02 -0.12 -0.04 1.21 1.14 2yryA15 ILE 62 HG23 -0.36 -0.01 -0.27 -0.04 0.93 0.25 2yryA15 ILE 62 HD13 -0.40 0.03 -0.00 -0.04 0.88 0.47 2yryA15 LEU 63 H -0.41 0.23 0.27 -0.55 8.37 7.91 2yryA15 LEU 63 HA -0.08 0.11 0.55 -0.75 4.35 4.17 2yryA15 LEU 63 HB2 -0.35 0.10 0.22 -0.04 1.64 1.58 2yryA15 LEU 63 HB3 0.08 0.01 0.08 -0.04 1.64 1.77 2yryA15 LEU 63 HG -0.03 -0.05 0.25 -0.04 1.64 1.77 2yryA15 LEU 63 HD13 0.21 -0.03 0.07 -0.04 0.93 1.14 2yryA15 LEU 63 HD23 0.04 0.01 -0.00 -0.04 0.89 0.90 2yryA15 GLY 64 H -1.04 0.16 0.10 -0.55 8.43 7.11 2yryA15 GLY 64 HA2 -0.11 0.14 0.60 -0.51 4.01 4.13 2yryA15 GLY 64 HA3 0.02 0.04 0.26 -0.51 4.01 3.81 2yryA15 SER 65 H -0.06 0.23 0.11 -0.55 8.46 8.19 2yryA15 SER 65 HA -0.12 0.30 1.09 -0.75 4.49 5.00 2yryA15 SER 65 HB2 0.20 0.04 -0.10 -0.04 3.95 4.04 2yryA15 SER 65 HB3 0.23 -0.03 -0.12 -0.04 3.93 3.97 2yryA15 ILE 66 H -0.33 0.48 0.23 -0.55 8.25 8.08 2yryA15 ILE 66 HA -0.19 0.27 0.94 -0.75 4.18 4.44 2yryA15 ILE 66 HB -0.58 -0.07 0.06 -0.04 1.89 1.25 2yryA15 ILE 66 HG12 -1.91 -0.02 -0.15 -0.04 1.49 -0.63 2yryA15 ILE 66 HG13 -0.37 0.10 -0.46 -0.04 1.21 0.44 2yryA15 ILE 66 HG23 -0.79 0.02 -0.21 -0.04 0.93 -0.09 2yryA15 ILE 66 HD13 -0.36 0.02 -0.17 -0.04 0.88 0.32 2yryA15 PRO 67 HA -0.10 0.11 0.49 -0.51 4.44 4.43 2yryA15 PRO 67 HB2 0.02 0.04 0.17 -0.04 2.28 2.46 2yryA15 PRO 67 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 2yryA15 PRO 67 HG2 0.15 0.04 0.09 -0.04 2.03 2.27 2yryA15 PRO 67 HG3 0.03 0.06 0.08 -0.04 2.03 2.15 2yryA15 PRO 67 HD2 -0.02 0.07 0.16 -0.04 3.68 3.86 2yryA15 PRO 67 HD3 -0.03 0.20 0.10 -0.04 3.65 3.89 2yryA15 LEU 68 H -0.20 0.34 0.38 -0.55 8.37 8.34 2yryA15 LEU 68 HA -0.08 -0.04 0.18 -0.75 4.35 3.65 2yryA15 LEU 68 HB2 -0.08 0.15 -0.11 -0.04 1.64 1.56 2yryA15 LEU 68 HB3 -0.00 0.05 -0.18 -0.04 1.64 1.46 2yryA15 LEU 68 HG -0.27 0.07 0.05 -0.04 1.64 1.44 2yryA15 LEU 68 HD13 -0.12 -0.01 -0.23 -0.04 0.93 0.52 2yryA15 LEU 68 HD23 -0.14 -0.03 -0.15 -0.04 0.89 0.53 2yryA15 LEU 69 H -0.01 0.11 -0.26 -0.55 8.37 7.66 2yryA15 LEU 69 HA 0.04 0.32 0.55 -0.75 4.35 4.51 2yryA15 LEU 69 HB2 0.01 0.09 0.19 -0.04 1.64 1.88 2yryA15 LEU 69 HB3 0.01 -0.14 0.06 -0.04 1.64 1.53 2yryA15 LEU 69 HG 0.03 0.01 -0.20 -0.04 1.64 1.44 2yryA15 LEU 69 HD13 0.02 0.01 0.04 -0.04 0.93 0.96 2yryA15 LEU 69 HD23 0.01 -0.04 -0.01 -0.04 0.89 0.81 2yryA15 SER 70 H 0.16 0.40 -0.83 -0.55 8.46 7.64 2yryA15 SER 70 HA 0.07 0.21 0.94 -0.75 4.49 4.96 2yryA15 SER 70 HB2 -0.12 0.01 0.14 -0.04 3.95 3.95 2yryA15 SER 70 HB3 -0.24 -0.06 0.22 -0.04 3.93 3.80 2yryA15 PHE 71 H 0.22 0.64 0.00 -0.55 8.34 8.65 2yryA15 PHE 71 HA 0.14 0.14 0.63 -0.75 4.62 4.77 2yryA15 PHE 71 HB2 0.04 0.08 -0.07 -0.04 3.15 3.16 2yryA15 PHE 71 HB3 0.09 -0.23 -0.14 -0.04 3.06 2.73 2yryA15 PHE 71 HD2 0.03 -0.01 -0.60 -0.04 7.28 6.66 2yryA15 PHE 71 HE2 0.05 0.09 -0.07 -0.04 7.38 7.41 2yryA15 PHE 71 HZ 0.18 -0.07 -0.03 -0.04 7.32 7.35 2yryA15 ARG 72 H 0.21 0.30 0.21 -0.55 8.46 8.63 2yryA15 ARG 72 HA 0.11 0.24 0.97 -0.75 4.34 4.91 2yryA15 ARG 72 HB2 0.05 -0.00 0.22 -0.04 1.90 2.13 2yryA15 ARG 72 HB3 0.06 0.01 0.09 -0.04 1.80 1.91 2yryA15 ARG 72 HG2 0.05 0.04 -0.01 -0.04 1.67 1.70 2yryA15 ARG 72 HG3 0.04 0.04 -0.28 -0.04 1.67 1.43 2yryA15 ARG 72 HD2 0.01 0.02 -0.07 -0.04 3.22 3.14 2yryA15 ARG 72 HD3 0.01 -0.05 -0.04 -0.04 3.22 3.09 2yryA15 VAL 73 H 0.15 0.24 -0.04 -0.55 8.24 8.03 2yryA15 VAL 73 HA 0.18 0.06 0.37 -0.75 4.13 3.98 2yryA15 VAL 73 HB 0.15 0.01 -0.03 -0.04 2.12 2.21 2yryA15 VAL 73 HG13 0.37 -0.04 -0.18 -0.04 0.97 1.08 2yryA15 VAL 73 HG23 0.19 0.01 -0.23 -0.04 0.95 0.88 2yryA15 ALA 74 H 0.18 0.26 0.12 -0.55 8.40 8.41 2yryA15 ALA 74 HA 0.10 -0.02 0.44 -0.75 4.34 4.11 2yryA15 ALA 74 HB3 0.06 0.05 -0.13 -0.04 1.41 1.35 2yryA15 ALA 75 H 0.09 0.10 0.17 -0.55 8.40 8.21 2yryA15 ALA 75 HA 0.21 0.07 0.73 -0.75 4.34 4.59 2yryA15 ALA 75 HB3 0.09 0.01 0.17 -0.04 1.41 1.64 2yryA15 VAL 76 H 0.14 0.53 0.27 -0.55 8.24 8.63 2yryA15 VAL 76 HA 0.09 0.06 0.44 -0.75 4.13 3.97 2yryA15 VAL 76 HB 0.15 0.02 0.09 -0.04 2.12 2.34 2yryA15 VAL 76 HG13 0.26 -0.04 -0.13 -0.04 0.97 1.02 2yryA15 VAL 76 HG23 0.11 0.05 -0.07 -0.04 0.95 1.00 2yryA15 GLN 77 H 0.10 0.05 0.21 -0.55 8.47 8.29 2yryA15 GLN 77 HA 0.05 0.32 0.96 -0.75 4.36 4.94 2yryA15 GLN 77 HB2 0.05 -0.05 0.12 -0.04 2.15 2.23 2yryA15 GLN 77 HB3 0.04 -0.06 0.10 -0.04 2.02 2.06 2yryA15 GLN 77 HG2 0.04 0.11 0.01 -0.04 2.40 2.52 2yryA15 GLN 77 HG3 0.04 0.06 -0.12 -0.04 2.39 2.33 2yryA15 GLN 77 HE21 0.03 0.04 -0.03 -0.04 6.97 6.97 2yryA15 GLN 77 HE22 0.02 0.00 -0.02 -0.04 7.69 7.66 2yryA15 PRO 78 HA 0.03 0.17 0.43 -0.51 4.44 4.56 2yryA15 PRO 78 HB2 0.02 0.05 0.10 -0.04 2.28 2.41 2yryA15 PRO 78 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 2yryA15 PRO 78 HG2 0.02 0.03 0.01 -0.04 2.03 2.05 2yryA15 PRO 78 HG3 0.02 0.05 0.08 -0.04 2.03 2.15 2yryA15 PRO 78 HD2 0.03 0.08 0.23 -0.04 3.68 3.98 2yryA15 PRO 78 HD3 0.03 0.20 0.21 -0.04 3.65 4.05 2yryA15 SER 79 H 0.04 -0.11 -0.75 -0.55 8.46 7.09 2yryA15 SER 79 HA 0.02 0.23 0.82 -0.75 4.49 4.81 2yryA15 SER 79 HB2 0.03 -0.06 -0.01 -0.04 3.95 3.88 2yryA15 SER 79 HB3 0.02 0.01 0.02 -0.04 3.93 3.94 2yryA15 ASP 80 H 0.05 0.11 -0.07 -0.55 8.40 7.95 2yryA15 ASP 80 HA 0.05 0.11 0.49 -0.75 4.63 4.52 2yryA15 ASP 80 HB2 0.11 0.10 0.21 -0.04 2.71 3.10 2yryA15 ASP 80 HB3 0.13 -0.05 0.03 -0.04 2.70 2.78 2yryA15 ASN 81 H 0.01 0.12 0.07 -0.55 8.53 8.18 2yryA15 ASN 81 HA 0.00 0.22 0.47 -0.75 4.76 4.71 2yryA15 ASN 81 HB2 -0.04 0.02 0.14 -0.04 2.88 2.95 2yryA15 ASN 81 HB3 -0.04 0.03 0.09 -0.04 2.79 2.83 2yryA15 ASN 81 HD21 -0.11 0.01 0.08 -0.04 7.03 6.97 2yryA15 ASN 81 HD22 -0.25 -0.00 -0.03 -0.04 7.74 7.42 2yryA15 ILE 82 H 0.07 0.36 -0.98 -0.55 8.25 7.15 2yryA15 ILE 82 HA 0.18 0.10 0.74 -0.75 4.18 4.45 2yryA15 ILE 82 HB 0.15 0.13 0.06 -0.04 1.89 2.18 2yryA15 ILE 82 HG12 0.17 -0.10 -0.19 -0.04 1.49 1.33 2yryA15 ILE 82 HG13 0.40 -0.02 -0.09 -0.04 1.21 1.45 2yryA15 ILE 82 HG23 0.29 -0.06 -0.22 -0.04 0.93 0.91 2yryA15 ILE 82 HD13 0.03 0.03 -0.18 -0.04 0.88 0.72 2yryA15 SER 83 H 0.17 0.20 0.02 -0.55 8.46 8.30 2yryA15 SER 83 HA 0.03 0.20 0.47 -0.75 4.49 4.44 2yryA15 SER 83 HB2 0.11 -0.04 0.10 -0.04 3.95 4.08 2yryA15 SER 83 HB3 0.03 0.01 0.17 -0.04 3.93 4.10 2yryA15 ARG 84 H 0.03 0.39 -0.92 -0.55 8.46 7.41 2yryA15 ARG 84 HA -0.13 0.21 0.75 -0.75 4.34 4.41 2yryA15 ARG 84 HB2 -0.15 -0.02 -0.27 -0.04 1.90 1.43 2yryA15 ARG 84 HB3 -0.27 -0.08 -0.07 -0.04 1.80 1.34 2yryA15 ARG 84 HG2 -0.25 0.22 -0.43 -0.04 1.67 1.17 2yryA15 ARG 84 HG3 -0.19 -0.09 -0.34 -0.04 1.67 1.01 2yryA15 ARG 84 HD2 -1.42 -0.00 -0.13 -0.04 3.22 1.62 2yryA15 ARG 84 HD3 -1.15 -0.06 -0.15 -0.04 3.22 1.82 2yryA15 LYS 85 H -0.24 0.08 0.03 -0.55 8.42 7.74 2yryA15 LYS 85 HA -0.12 0.28 0.88 -0.75 4.32 4.60 2yryA15 LYS 85 HB2 -0.56 -0.03 0.16 -0.04 1.87 1.40 2yryA15 LYS 85 HB3 -0.60 0.02 0.01 -0.04 1.79 1.18 2yryA15 LYS 85 HG2 -0.13 0.05 -0.19 -0.04 1.46 1.14 2yryA15 LYS 85 HG3 -0.18 0.01 -0.02 -0.04 1.46 1.23 2yryA15 LYS 85 HD2 -0.09 -0.03 -0.01 -0.04 1.69 1.52 2yryA15 LYS 85 HD3 -0.07 0.05 0.02 -0.04 1.68 1.64 2yryA15 LYS 85 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.87 2yryA15 LYS 85 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2yryA15 HIS 86 H -0.57 0.13 0.08 -0.55 8.41 7.50 2yryA15 HIS 86 HA 0.03 0.19 0.73 -0.75 4.63 4.83 2yryA15 HIS 86 HB2 0.00 0.18 0.10 -0.04 3.26 3.50 2yryA15 HIS 86 HB3 0.03 -0.05 0.05 -0.04 3.20 3.19 2yryA15 HIS 86 HD2 -0.04 0.29 -0.03 -0.04 6.97 7.16 2yryA15 HIS 86 HE1 -0.00 0.05 0.02 -0.04 7.75 7.77 2yryA15 THR 87 H 0.11 0.46 0.10 -0.55 8.28 8.41 2yryA15 THR 87 HA 0.17 0.13 1.00 -0.75 4.39 4.94 2yryA15 THR 87 HB 0.11 0.05 -0.15 -0.04 4.32 4.29 2yryA15 THR 87 HG23 0.25 0.02 -0.24 -0.04 1.22 1.20 2yryA15 PHE 88 H 0.05 0.67 0.28 -0.55 8.34 8.78 2yryA15 PHE 88 HA 0.03 0.12 0.84 -0.75 4.62 4.85 2yryA15 PHE 88 HB2 0.07 0.03 -0.27 -0.04 3.15 2.94 2yryA15 PHE 88 HB3 0.08 -0.02 -0.30 -0.04 3.06 2.78 2yryA15 PHE 88 HD2 0.12 -0.08 -0.17 -0.04 7.28 7.11 2yryA15 PHE 88 HE2 -0.01 -0.05 -0.24 -0.04 7.38 7.05 2yryA15 PHE 88 HZ -0.57 -0.01 -0.17 -0.04 7.32 6.53 2yryA15 LYS 89 H -0.09 0.52 0.24 -0.55 8.42 8.54 2yryA15 LYS 89 HA -0.66 0.08 1.14 -0.75 4.32 4.13 2yryA15 LYS 89 HB2 -1.78 0.25 -0.03 -0.04 1.87 0.27 2yryA15 LYS 89 HB3 -1.68 -0.18 -0.05 -0.04 1.79 -0.16 2yryA15 LYS 89 HG2 -0.37 0.06 -0.22 -0.04 1.46 0.88 2yryA15 LYS 89 HG3 -0.87 -0.02 -0.15 -0.04 1.46 0.38 2yryA15 LYS 89 HD2 -0.14 -0.09 -0.05 -0.04 1.69 1.38 2yryA15 LYS 89 HD3 -0.20 -0.10 -0.01 -0.04 1.68 1.33 2yryA15 LYS 89 HE2 -0.07 -0.01 -0.08 -0.04 2.99 2.79 2yryA15 LYS 89 HE3 0.01 -0.10 -0.05 -0.04 2.99 2.82 2yryA15 ALA 90 H -0.31 0.55 0.24 -0.55 8.40 8.33 2yryA15 ALA 90 HA 0.11 0.29 0.69 -0.75 4.34 4.68 2yryA15 ALA 90 HB3 0.23 -0.02 -0.10 -0.04 1.41 1.47 2yryA15 GLU 91 H 0.23 0.22 0.10 -0.55 8.60 8.60 2yryA15 GLU 91 HA 0.22 0.19 0.98 -0.75 4.29 4.92 2yryA15 GLU 91 HB2 0.01 -0.07 0.05 -0.04 2.09 2.03 2yryA15 GLU 91 HB3 0.02 0.08 -0.20 -0.04 1.99 1.84 2yryA15 GLU 91 HG2 0.04 0.04 0.18 -0.04 2.34 2.56 2yryA15 GLU 91 HG3 -0.02 -0.03 -0.18 -0.04 2.34 2.06 2yryA15 HIS 92 H -0.20 0.29 0.28 -0.55 8.41 8.23 2yryA15 HIS 92 HA -0.54 0.30 0.95 -0.75 4.63 4.59 2yryA15 HIS 92 HB2 -3.07 0.24 0.22 -0.04 3.26 0.61 2yryA15 HIS 92 HB3 -1.07 -0.27 0.22 -0.04 3.20 2.04 2yryA15 HIS 92 HD2 -0.16 -0.25 0.06 -0.04 6.97 6.57 2yryA15 HIS 92 HE1 -0.07 -0.00 0.03 -0.04 7.75 7.67 2yryA15 ALA 93 H -0.17 -0.01 -0.03 -0.55 8.40 7.64 2yryA15 ALA 93 HA -0.14 -0.00 0.24 -0.75 4.34 3.69 2yryA15 ALA 93 HB3 -0.15 0.06 -0.02 -0.04 1.41 1.26 2yryA15 GLY 94 H -0.26 -0.21 -0.30 -0.55 8.43 7.11 2yryA15 GLY 94 HA2 -0.16 0.13 0.50 -0.51 4.01 3.96 2yryA15 GLY 94 HA3 -0.41 0.13 0.23 -0.51 4.01 3.44 2yryA15 VAL 95 H 0.06 -0.04 0.05 -0.55 8.24 7.76 2yryA15 VAL 95 HA 0.10 0.26 0.89 -0.75 4.13 4.63 2yryA15 VAL 95 HB 0.34 -0.10 0.19 -0.04 2.12 2.51 2yryA15 VAL 95 HG13 0.21 0.00 -0.08 -0.04 0.97 1.06 2yryA15 VAL 95 HG23 0.22 0.01 -0.07 -0.04 0.95 1.07 2yryA15 ARG 96 H 0.21 0.14 0.22 -0.55 8.46 8.48 2yryA15 ARG 96 HA 0.04 0.14 0.39 -0.75 4.34 4.16 2yryA15 ARG 96 HB2 -0.04 -0.02 0.13 -0.04 1.90 1.92 2yryA15 ARG 96 HB3 0.04 0.20 -0.30 -0.04 1.80 1.70 2yryA15 ARG 96 HG2 0.31 -0.08 -0.22 -0.04 1.67 1.63 2yryA15 ARG 96 HG3 -0.24 -0.01 -0.38 -0.04 1.67 1.01 2yryA15 ARG 96 HD2 0.01 0.05 -0.14 -0.04 3.22 3.09 2yryA15 ARG 96 HD3 -0.02 -0.01 -0.15 -0.04 3.22 3.00 2yryA15 THR 97 H 0.01 0.23 0.10 -0.55 8.28 8.07 2yryA15 THR 97 HA 0.22 0.27 1.19 -0.75 4.39 5.31 2yryA15 THR 97 HB 0.10 -0.04 0.13 -0.04 4.32 4.47 2yryA15 THR 97 HG23 -0.13 -0.00 -0.23 -0.04 1.22 0.82 2yryA15 TYR 98 H 0.24 0.21 0.12 -0.55 8.29 8.32 2yryA15 TYR 98 HA -0.10 0.14 0.62 -0.75 4.56 4.46 2yryA15 TYR 98 HB2 -0.14 -0.04 0.04 -0.04 3.06 2.88 2yryA15 TYR 98 HB3 -0.45 0.05 -0.04 -0.04 2.98 2.49 2yryA15 TYR 98 HD2 0.01 0.01 -0.10 -0.04 7.15 7.03 2yryA15 TYR 98 HE2 0.03 0.02 -0.12 -0.04 6.85 6.73 2yryA15 PHE 99 H -0.20 0.22 0.21 -0.55 8.34 8.02 2yryA15 PHE 99 HA -0.52 0.17 1.03 -0.75 4.62 4.54 2yryA15 PHE 99 HB2 -0.35 0.02 0.11 -0.04 3.15 2.89 2yryA15 PHE 99 HB3 -0.03 -0.03 -0.04 -0.04 3.06 2.92 2yryA15 PHE 99 HD2 -0.05 0.01 -0.20 -0.04 7.28 7.00 2yryA15 PHE 99 HE2 -0.04 -0.01 -0.10 -0.04 7.38 7.19 2yryA15 PHE 99 HZ -0.04 -0.02 -0.08 -0.04 7.32 7.14 2yryA15 PHE 100 H -0.39 0.48 0.18 -0.55 8.34 8.06 2yryA15 PHE 100 HA -0.06 0.25 0.82 -0.75 4.62 4.87 2yryA15 PHE 100 HB2 -2.01 0.02 0.06 -0.04 3.15 1.19 2yryA15 PHE 100 HB3 -0.66 -0.04 -0.06 -0.04 3.06 2.26 2yryA15 PHE 100 HD2 -0.32 0.04 -0.10 -0.04 7.28 6.86 2yryA15 PHE 100 HE2 0.07 0.00 -0.14 -0.04 7.38 7.26 2yryA15 PHE 100 HZ -0.18 -0.00 -0.15 -0.04 7.32 6.94 2yryA15 SER 101 H 0.09 0.58 0.28 -0.55 8.46 8.86 2yryA15 SER 101 HA -0.08 0.10 1.04 -0.75 4.49 4.80 2yryA15 SER 101 HB2 -1.12 -0.04 -0.03 -0.04 3.95 2.72 2yryA15 SER 101 HB3 -0.73 0.02 0.10 -0.04 3.93 3.28 2yryA15 ALA 102 H 0.06 0.60 0.32 -0.55 8.40 8.84 2yryA15 ALA 102 HA 0.10 0.14 0.97 -0.75 4.34 4.80 2yryA15 ALA 102 HB3 0.20 0.02 0.02 -0.04 1.41 1.60 2yryA15 GLU 103 H 0.05 0.19 0.16 -0.55 8.60 8.46 2yryA15 GLU 103 HA -0.12 0.07 0.37 -0.75 4.29 3.85 2yryA15 GLU 103 HB2 0.07 -0.10 0.18 -0.04 2.09 2.20 2yryA15 GLU 103 HB3 0.00 0.04 0.05 -0.04 1.99 2.05 2yryA15 GLU 103 HG2 0.06 0.03 0.06 -0.04 2.34 2.45 2yryA15 GLU 103 HG3 -0.16 0.01 0.06 -0.04 2.34 2.22 2yryA15 SER 104 H 0.06 0.00 -0.06 -0.55 8.46 7.92 2yryA15 SER 104 HA 0.00 0.33 0.97 -0.75 4.49 5.04 2yryA15 SER 104 HB2 0.01 -0.03 0.10 -0.04 3.95 3.99 2yryA15 SER 104 HB3 -0.06 -0.15 0.10 -0.04 3.93 3.78 2yryA15 PRO 105 HA -0.33 0.09 0.45 -0.51 4.44 4.14 2yryA15 PRO 105 HB2 -0.25 0.07 0.01 -0.04 2.28 2.08 2yryA15 PRO 105 HB3 -0.97 0.07 0.12 -0.04 2.02 1.20 2yryA15 PRO 105 HG2 -0.22 0.04 0.07 -0.04 2.03 1.87 2yryA15 PRO 105 HG3 -0.35 0.12 0.09 -0.04 2.03 1.85 2yryA15 PRO 105 HD2 -0.20 0.09 0.26 -0.04 3.68 3.79 2yryA15 PRO 105 HD3 -0.67 0.24 0.24 -0.04 3.65 3.41 2yryA15 GLU 106 H -0.12 0.11 -0.28 -0.55 8.60 7.77 2yryA15 GLU 106 HA -0.06 0.15 0.44 -0.75 4.29 4.07 2yryA15 GLU 106 HB2 -0.03 -0.04 0.02 -0.04 2.09 2.00 2yryA15 GLU 106 HB3 -0.03 0.08 0.00 -0.04 1.99 2.00 2yryA15 GLU 106 HG2 -0.05 0.04 -0.01 -0.04 2.34 2.28 2yryA15 GLU 106 HG3 -0.06 -0.04 0.04 -0.04 2.34 2.24 2yryA15 GLU 107 H 0.01 0.10 -0.29 -0.55 8.60 7.87 2yryA15 GLU 107 HA 0.04 0.14 0.41 -0.75 4.29 4.13 2yryA15 GLU 107 HB2 0.15 0.03 0.11 -0.04 2.09 2.33 2yryA15 GLU 107 HB3 0.37 0.05 -0.09 -0.04 1.99 2.28 2yryA15 GLU 107 HG2 0.20 0.01 0.02 -0.04 2.34 2.54 2yryA15 GLU 107 HG3 0.15 0.07 -0.01 -0.04 2.34 2.51 2yryA15 GLN 108 H 0.08 0.31 -0.12 -0.55 8.47 8.20 2yryA15 GLN 108 HA -0.06 0.03 0.23 -0.75 4.36 3.81 2yryA15 GLN 108 HB2 0.15 0.08 -0.01 -0.04 2.15 2.33 2yryA15 GLN 108 HB3 0.04 0.04 0.08 -0.04 2.02 2.14 2yryA15 GLN 108 HG2 -0.10 0.00 -0.45 -0.04 2.40 1.81 2yryA15 GLN 108 HG3 0.17 -0.01 -0.29 -0.04 2.39 2.21 2yryA15 GLN 108 HE21 0.23 0.13 -0.27 -0.04 6.97 7.02 2yryA15 GLN 108 HE22 0.14 0.07 0.12 -0.04 7.69 7.97 2yryA15 GLU 109 H -0.03 0.37 -0.24 -0.55 8.60 8.16 2yryA15 GLU 109 HA -0.06 0.02 0.32 -0.75 4.29 3.81 2yryA15 GLU 109 HB2 -0.03 0.00 0.03 -0.04 2.09 2.05 2yryA15 GLU 109 HB3 -0.03 0.10 0.12 -0.04 1.99 2.13 2yryA15 GLU 109 HG2 -0.04 0.13 0.09 -0.04 2.34 2.48 2yryA15 GLU 109 HG3 -0.05 0.04 -0.29 -0.04 2.34 2.01 2yryA15 ALA 110 H -0.05 0.36 -0.29 -0.55 8.40 7.88 2yryA15 ALA 110 HA -0.10 0.01 0.33 -0.75 4.34 3.83 2yryA15 ALA 110 HB3 -0.17 0.08 0.12 -0.04 1.41 1.40 2yryA15 TRP 111 H 0.03 0.67 -0.31 -0.55 7.97 7.82 2yryA15 TRP 111 HA -0.11 0.01 0.39 -0.75 4.62 4.16 2yryA15 TRP 111 HB2 -0.44 0.20 0.11 -0.04 3.23 3.06 2yryA15 TRP 111 HB3 -0.29 -0.08 -0.10 -0.04 3.23 2.72 2yryA15 TRP 111 HD1 -0.04 -0.00 -0.36 -0.04 7.22 6.77 2yryA15 TRP 111 HE1 0.01 -0.04 -0.20 -0.04 10.20 9.93 2yryA15 TRP 111 HE3 -0.05 -0.07 -0.12 -0.04 7.59 7.31 2yryA15 TRP 111 HZ2 -0.16 -0.02 -0.18 -0.04 7.44 7.05 2yryA15 TRP 111 HZ3 -0.10 -0.01 -0.16 -0.04 7.13 6.81 2yryA15 TRP 111 HH2 -0.19 0.11 -0.30 -0.04 7.19 6.76 2yryA15 ILE 112 H -0.16 0.63 0.03 -0.55 8.25 8.20 2yryA15 ILE 112 HA -0.00 -0.14 0.26 -0.75 4.18 3.55 2yryA15 ILE 112 HB -0.07 0.17 0.06 -0.04 1.89 2.01 2yryA15 ILE 112 HG12 -0.08 -0.08 -0.12 -0.04 1.49 1.17 2yryA15 ILE 112 HG13 -0.46 0.15 -0.02 -0.04 1.21 0.84 2yryA15 ILE 112 HG23 0.02 0.00 -0.16 -0.04 0.93 0.74 2yryA15 ILE 112 HD13 -0.02 -0.01 -0.14 -0.04 0.88 0.67 2yryA15 GLN 113 H -0.04 0.39 -0.81 -0.55 8.47 7.47 2yryA15 GLN 113 HA -0.01 -0.00 0.36 -0.75 4.36 3.95 2yryA15 GLN 113 HB2 -0.07 0.32 0.14 -0.04 2.15 2.50 2yryA15 GLN 113 HB3 -0.04 -0.06 0.00 -0.04 2.02 1.88 2yryA15 GLN 113 HG2 -0.03 -0.08 -0.03 -0.04 2.40 2.22 2yryA15 GLN 113 HG3 -0.05 0.22 -0.05 -0.04 2.39 2.46 2yryA15 GLN 113 HE21 -0.03 0.00 -0.00 -0.04 6.97 6.90 2yryA15 GLN 113 HE22 -0.03 -0.03 -0.02 -0.04 7.69 7.58 2yryA15 ALA 114 H -0.03 0.47 0.03 -0.55 8.40 8.33 2yryA15 ALA 114 HA -0.02 0.09 0.60 -0.75 4.34 4.26 2yryA15 ALA 114 HB3 -0.07 0.01 0.03 -0.04 1.41 1.34 2yryA15 MET 115 H 0.13 0.66 -0.04 -0.55 8.47 8.67 2yryA15 MET 115 HA 0.09 0.03 0.26 -0.75 4.52 4.15 2yryA15 MET 115 HB2 0.20 -0.00 -0.21 -0.04 2.15 2.09 2yryA15 MET 115 HB3 0.17 0.00 -0.20 -0.04 2.03 1.96 2yryA15 MET 115 HG2 0.12 0.00 -0.15 -0.04 2.63 2.55 2yryA15 MET 115 HG3 0.46 -0.00 -0.15 -0.04 2.56 2.83 2yryA15 MET 115 HE3 -0.32 -0.01 -0.17 -0.04 2.10 1.57 2yryA15 GLY 116 H 0.08 0.19 -0.05 -0.55 8.43 8.11 2yryA15 GLY 116 HA2 0.09 -0.08 0.32 -0.51 4.01 3.82 2yryA15 GLY 116 HA3 0.06 0.16 0.31 -0.51 4.01 4.03 2yryA15 GLU 117 H 0.03 0.30 -0.44 -0.55 8.60 7.95 2yryA15 GLU 117 HA 0.02 0.01 0.44 -0.75 4.29 4.01 2yryA15 GLU 117 HB2 0.01 0.13 0.19 -0.04 2.09 2.37 2yryA15 GLU 117 HB3 0.01 -0.04 0.03 -0.04 1.99 1.94 2yryA15 GLU 117 HG2 0.01 -0.08 0.06 -0.04 2.34 2.29 2yryA15 GLU 117 HG3 0.01 0.15 0.15 -0.04 2.34 2.60 2yryA15 ALA 118 H 0.02 0.50 -0.03 -0.55 8.40 8.34 2yryA15 ALA 118 HA 0.01 -0.03 0.34 -0.75 4.34 3.91 2yryA15 ALA 118 HB3 0.00 0.00 0.07 -0.04 1.41 1.44 2yryA15 ALA 119 H 0.05 0.21 -1.13 -0.55 8.40 6.97 2yryA15 ALA 119 HA 0.06 -0.04 0.12 -0.75 4.34 3.72 2yryA15 ALA 119 HB3 0.11 0.01 -0.04 -0.04 1.41 1.44 2yryA15 ARG 120 H 0.05 0.41 0.23 -0.55 8.46 8.60 2yryA15 ARG 120 HA 0.05 -0.00 0.55 -0.75 4.34 4.19 2yryA15 ARG 120 HB2 0.03 -0.09 0.07 -0.04 1.90 1.86 2yryA15 ARG 120 HB3 0.04 0.07 0.19 -0.04 1.80 2.06 2yryA15 ARG 120 HG2 0.02 0.32 0.24 -0.04 1.67 2.21 2yryA15 ARG 120 HG3 0.02 -0.14 -0.25 -0.04 1.67 1.26 2yryA15 ARG 120 HD2 0.02 0.01 -0.02 -0.04 3.22 3.19 2yryA15 ARG 120 HD3 0.02 -0.06 0.03 -0.04 3.22 3.16 2yryA15 VAL 121 H 0.03 0.12 0.17 -0.55 8.24 8.01 2yryA15 VAL 121 HA 0.02 0.17 0.85 -0.75 4.13 4.42 2yryA15 VAL 121 HB 0.02 -0.05 0.28 -0.04 2.12 2.33 2yryA15 VAL 121 HG13 0.02 -0.04 -0.03 -0.04 0.97 0.88 2yryA15 VAL 121 HG23 0.03 0.04 0.06 -0.04 0.95 1.04 2yryA15 GLN 122 H 0.02 0.34 -0.07 -0.55 8.47 8.20 2yryA15 GLN 122 HA 0.01 0.08 0.20 -0.75 4.36 3.90 2yryA15 GLN 122 HB2 0.01 -0.01 0.05 -0.04 2.15 2.15 2yryA15 GLN 122 HB3 0.01 0.04 0.02 -0.04 2.02 2.05 2yryA15 GLN 122 HG2 0.01 0.04 0.06 -0.04 2.40 2.47 2yryA15 GLN 122 HG3 0.01 -0.02 0.02 -0.04 2.39 2.36 2yryA15 GLN 122 HE21 0.01 -0.01 0.01 -0.04 6.97 6.93 2yryA15 GLN 122 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64