============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 29 1.000 -14.616 -1.572 -3.274 -99.200 -91.000 HIS 44 0.900 -5.224 6.838 -0.282 -99.200 -91.000 PHE 45 1.000 -13.062 5.924 1.060 -99.200 -91.000 TRP 46 1.040 -8.894 9.961 -5.237 -99.200 -91.000 TRP6 46 1.020 -9.223 12.124 -6.119 -99.200 -91.000 TRP 49 1.040 -12.258 17.312 0.200 -99.200 -91.000 TRP6 49 1.020 -11.954 16.395 2.353 -99.200 -91.000 PHE 72 1.000 -0.408 -1.145 -2.485 -99.200 -91.000 TYR 87 0.840 -17.211 -0.533 2.786 -99.200 -91.000 PHE 95 1.000 -4.185 4.514 3.823 -99.200 -91.000 PHE 97 1.000 -4.795 -2.278 5.363 -99.200 -91.000 PHE 98 1.000 -13.003 -3.354 1.336 -99.200 -91.000 HIS 111 0.900 -1.779 7.462 11.284 -99.200 -91.000 HIS 122 0.900 -3.207 -6.575 7.236 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2diyA4 GLY 1 HA2 0.00 0.06 0.23 -0.51 4.01 3.80 2diyA4 GLY 1 HA3 0.00 -0.08 0.21 -0.51 4.01 3.63 2diyA4 SER 2 H 0.00 0.14 0.10 -0.55 8.46 8.15 2diyA4 SER 2 HA 0.00 -0.01 0.32 -0.75 4.49 4.05 2diyA4 SER 2 HB2 0.00 -0.02 -0.11 -0.04 3.95 3.79 2diyA4 SER 2 HB3 0.00 0.21 0.06 -0.04 3.93 4.16 2diyA4 SER 3 H 0.00 0.01 -0.17 -0.55 8.46 7.75 2diyA4 SER 3 HA 0.00 -0.02 0.21 -0.75 4.49 3.93 2diyA4 SER 3 HB2 0.00 -0.09 -0.20 -0.04 3.95 3.62 2diyA4 SER 3 HB3 0.00 0.26 0.31 -0.04 3.93 4.46 2diyA4 GLY 4 H 0.00 -0.02 -0.32 -0.55 8.43 7.54 2diyA4 GLY 4 HA2 0.00 0.15 0.89 -0.51 4.01 4.55 2diyA4 GLY 4 HA3 0.00 0.11 0.25 -0.51 4.01 3.87 2diyA4 SER 5 H 0.00 0.29 0.06 -0.55 8.46 8.26 2diyA4 SER 5 HA 0.00 0.06 0.45 -0.75 4.49 4.25 2diyA4 SER 5 HB2 0.00 -0.01 -0.07 -0.04 3.95 3.83 2diyA4 SER 5 HB3 0.00 0.18 -0.04 -0.04 3.93 4.02 2diyA4 SER 6 H 0.00 0.30 0.12 -0.55 8.46 8.34 2diyA4 SER 6 HA 0.00 0.04 0.58 -0.75 4.49 4.35 2diyA4 SER 6 HB2 0.00 -0.02 -0.06 -0.04 3.95 3.82 2diyA4 SER 6 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.87 2diyA4 GLY 7 H 0.00 0.10 0.08 -0.55 8.43 8.06 2diyA4 GLY 7 HA2 0.00 -0.03 0.43 -0.51 4.01 3.90 2diyA4 GLY 7 HA3 0.00 0.10 0.41 -0.51 4.01 4.01 2diyA4 MET 8 H 0.00 0.20 0.15 -0.55 8.47 8.27 2diyA4 MET 8 HA 0.00 0.19 0.75 -0.75 4.52 4.71 2diyA4 MET 8 HB2 0.00 -0.05 -0.06 -0.04 2.15 1.99 2diyA4 MET 8 HB3 0.00 -0.00 -0.09 -0.04 2.03 1.89 2diyA4 MET 8 HG2 0.00 0.00 -0.02 -0.04 2.63 2.57 2diyA4 MET 8 HG3 0.00 0.24 -0.31 -0.04 2.56 2.45 2diyA4 MET 8 HE3 0.00 0.02 -0.17 -0.04 2.10 1.91 2diyA4 ALA 9 H 0.00 0.23 0.04 -0.55 8.40 8.12 2diyA4 ALA 9 HA 0.00 0.11 0.70 -0.75 4.34 4.39 2diyA4 ALA 9 HB3 0.00 0.01 -0.06 -0.04 1.41 1.32 2diyA4 ALA 10 H 0.00 0.23 0.08 -0.55 8.40 8.16 2diyA4 ALA 10 HA 0.00 0.19 0.93 -0.75 4.34 4.71 2diyA4 ALA 10 HB3 0.00 0.02 -0.00 -0.04 1.41 1.38 2diyA4 GLY 11 H 0.00 0.22 0.12 -0.55 8.43 8.23 2diyA4 GLY 11 HA2 0.00 0.04 0.29 -0.51 4.01 3.84 2diyA4 GLY 11 HA3 0.00 0.17 0.98 -0.51 4.01 4.66 2diyA4 ALA 12 H 0.00 0.17 0.12 -0.55 8.40 8.14 2diyA4 ALA 12 HA 0.00 0.04 0.30 -0.75 4.34 3.93 2diyA4 ALA 12 HB3 0.00 0.03 -0.08 -0.04 1.41 1.32 2diyA4 ALA 13 H 0.00 0.06 -0.21 -0.55 8.40 7.71 2diyA4 ALA 13 HA 0.00 0.19 0.86 -0.75 4.34 4.64 2diyA4 ALA 13 HB3 0.00 0.02 -0.02 -0.04 1.41 1.37 2diyA4 GLU 14 H 0.01 0.27 -0.08 -0.55 8.60 8.24 2diyA4 GLU 14 HA 0.01 0.06 0.62 -0.75 4.29 4.22 2diyA4 GLU 14 HB2 0.01 0.09 -0.05 -0.04 2.09 2.10 2diyA4 GLU 14 HB3 0.01 0.08 0.01 -0.04 1.99 2.05 2diyA4 GLU 14 HG2 0.01 -0.20 -0.37 -0.04 2.34 1.73 2diyA4 GLU 14 HG3 0.01 0.04 0.01 -0.04 2.34 2.35 2diyA4 ALA 15 H 0.01 0.13 0.12 -0.55 8.40 8.11 2diyA4 ALA 15 HA 0.01 0.22 0.88 -0.75 4.34 4.69 2diyA4 ALA 15 HB3 0.01 0.00 0.03 -0.04 1.41 1.41 2diyA4 ALA 16 H 0.01 0.21 0.15 -0.55 8.40 8.22 2diyA4 ALA 16 HA 0.02 0.01 0.45 -0.75 4.34 4.07 2diyA4 ALA 16 HB3 0.02 0.07 -0.08 -0.04 1.41 1.38 2diyA4 VAL 17 H 0.03 0.18 0.14 -0.55 8.24 8.03 2diyA4 VAL 17 HA 0.02 0.13 0.88 -0.75 4.13 4.40 2diyA4 VAL 17 HB 0.03 0.04 0.18 -0.04 2.12 2.32 2diyA4 VAL 17 HG13 0.02 -0.03 -0.05 -0.04 0.97 0.87 2diyA4 VAL 17 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 2diyA4 ALA 18 H 0.03 0.16 0.08 -0.55 8.40 8.12 2diyA4 ALA 18 HA 0.08 0.32 0.68 -0.75 4.34 4.67 2diyA4 ALA 18 HB3 0.04 0.07 -0.05 -0.04 1.41 1.43 2diyA4 ALA 19 H 0.05 0.25 -0.53 -0.55 8.40 7.62 2diyA4 ALA 19 HA 0.00 0.18 0.92 -0.75 4.34 4.69 2diyA4 ALA 19 HB3 0.00 -0.01 -0.08 -0.04 1.41 1.27 2diyA4 VAL 20 H -0.01 0.09 0.12 -0.55 8.24 7.89 2diyA4 VAL 20 HA 0.11 0.42 0.69 -0.75 4.13 4.59 2diyA4 VAL 20 HB -0.02 -0.07 0.14 -0.04 2.12 2.13 2diyA4 VAL 20 HG13 0.07 0.02 -0.21 -0.04 0.97 0.80 2diyA4 VAL 20 HG23 -0.01 0.00 -0.06 -0.04 0.95 0.84 2diyA4 GLU 21 H 0.07 0.43 0.40 -0.55 8.60 8.96 2diyA4 GLU 21 HA 0.02 0.06 0.50 -0.75 4.29 4.12 2diyA4 GLU 21 HB2 0.05 0.01 0.14 -0.04 2.09 2.25 2diyA4 GLU 21 HB3 0.04 -0.04 -0.03 -0.04 1.99 1.91 2diyA4 GLU 21 HG2 0.04 0.15 0.03 -0.04 2.34 2.52 2diyA4 GLU 21 HG3 0.04 0.00 0.02 -0.04 2.34 2.36 2diyA4 GLU 22 H 0.01 0.15 0.14 -0.55 8.60 8.36 2diyA4 GLU 22 HA 0.03 0.25 0.92 -0.75 4.29 4.73 2diyA4 GLU 22 HB2 -0.01 -0.02 0.18 -0.04 2.09 2.21 2diyA4 GLU 22 HB3 0.03 -0.03 -0.00 -0.04 1.99 1.94 2diyA4 GLU 22 HG2 -0.11 -0.00 -0.04 -0.04 2.34 2.15 2diyA4 GLU 22 HG3 -0.08 0.09 -0.12 -0.04 2.34 2.18 2diyA4 VAL 23 H 0.05 0.79 0.28 -0.55 8.24 8.82 2diyA4 VAL 23 HA 0.04 0.07 0.74 -0.75 4.13 4.22 2diyA4 VAL 23 HB -0.04 0.05 0.03 -0.04 2.12 2.11 2diyA4 VAL 23 HG13 0.02 -0.08 -0.15 -0.04 0.97 0.71 2diyA4 VAL 23 HG23 0.05 0.01 -0.22 -0.04 0.95 0.75 2diyA4 GLY 24 H 0.03 0.21 0.16 -0.55 8.43 8.29 2diyA4 GLY 24 HA2 0.02 0.14 0.87 -0.51 4.01 4.53 2diyA4 GLY 24 HA3 0.04 0.09 0.33 -0.51 4.01 3.96 2diyA4 SER 25 H 0.02 0.18 -0.06 -0.55 8.46 8.05 2diyA4 SER 25 HA 0.01 0.19 0.54 -0.75 4.49 4.48 2diyA4 SER 25 HB2 0.02 -0.03 0.15 -0.04 3.95 4.05 2diyA4 SER 25 HB3 0.02 0.30 -0.15 -0.04 3.93 4.06 2diyA4 ALA 26 H 0.03 0.28 0.17 -0.55 8.40 8.34 2diyA4 ALA 26 HA 0.12 0.10 0.45 -0.75 4.34 4.27 2diyA4 ALA 26 HB3 0.06 0.06 0.07 -0.04 1.41 1.55 2diyA4 GLY 27 H 0.03 0.09 -0.16 -0.55 8.43 7.84 2diyA4 GLY 27 HA2 0.01 0.15 0.43 -0.51 4.01 4.08 2diyA4 GLY 27 HA3 0.01 0.12 0.25 -0.51 4.01 3.88 2diyA4 GLN 28 H 0.04 0.05 -0.34 -0.55 8.47 7.68 2diyA4 GLN 28 HA 0.02 0.15 0.43 -0.75 4.36 4.20 2diyA4 GLN 28 HB2 0.03 -0.02 0.07 -0.04 2.15 2.20 2diyA4 GLN 28 HB3 0.06 0.00 0.08 -0.04 2.02 2.12 2diyA4 GLN 28 HG2 0.04 0.03 -0.04 -0.04 2.40 2.38 2diyA4 GLN 28 HG3 0.02 0.05 0.03 -0.04 2.39 2.45 2diyA4 GLN 28 HE21 0.04 0.01 -0.14 -0.04 6.97 6.84 2diyA4 GLN 28 HE22 0.04 0.12 -0.42 -0.04 7.69 7.38 2diyA4 PHE 29 H 0.15 0.23 -0.23 -0.55 8.34 7.94 2diyA4 PHE 29 HA -0.06 0.14 0.48 -0.75 4.62 4.42 2diyA4 PHE 29 HB2 -0.07 -0.02 -0.00 -0.04 3.15 3.02 2diyA4 PHE 29 HB3 -0.05 -0.01 0.12 -0.04 3.06 3.08 2diyA4 PHE 29 HD2 -0.08 -0.03 -0.07 -0.04 7.28 7.06 2diyA4 PHE 29 HE2 -0.20 0.04 -0.11 -0.04 7.38 7.07 2diyA4 PHE 29 HZ -1.62 0.04 -0.11 -0.04 7.32 5.59 2diyA4 GLU 30 H -0.01 0.56 0.03 -0.55 8.60 8.63 2diyA4 GLU 30 HA -0.49 0.06 0.33 -0.75 4.29 3.44 2diyA4 GLU 30 HB2 -0.05 0.02 0.15 -0.04 2.09 2.17 2diyA4 GLU 30 HB3 -0.10 0.02 -0.02 -0.04 1.99 1.85 2diyA4 GLU 30 HG2 -0.08 -0.01 0.04 -0.04 2.34 2.25 2diyA4 GLU 30 HG3 0.04 0.07 0.10 -0.04 2.34 2.52 2diyA4 GLU 31 H -0.09 0.29 -0.49 -0.55 8.60 7.77 2diyA4 GLU 31 HA -0.08 0.09 0.50 -0.75 4.29 4.04 2diyA4 GLU 31 HB2 -0.04 -0.04 0.06 -0.04 2.09 2.04 2diyA4 GLU 31 HB3 -0.04 0.16 0.14 -0.04 1.99 2.22 2diyA4 GLU 31 HG2 -0.02 0.07 0.16 -0.04 2.34 2.51 2diyA4 GLU 31 HG3 -0.03 0.01 -0.25 -0.04 2.34 2.03 2diyA4 LEU 32 H -0.08 0.35 -0.23 -0.55 8.37 7.87 2diyA4 LEU 32 HA -0.04 -0.02 0.43 -0.75 4.35 3.96 2diyA4 LEU 32 HB2 0.00 0.25 0.23 -0.04 1.64 2.08 2diyA4 LEU 32 HB3 -0.01 0.04 0.06 -0.04 1.64 1.69 2diyA4 LEU 32 HG 0.00 -0.07 0.08 -0.04 1.64 1.61 2diyA4 LEU 32 HD13 0.02 -0.01 0.02 -0.04 0.93 0.91 2diyA4 LEU 32 HD23 0.07 -0.01 -0.08 -0.04 0.89 0.83 2diyA4 LEU 33 H -0.29 0.41 -0.60 -0.55 8.37 7.34 2diyA4 LEU 33 HA -0.20 0.05 0.25 -0.75 4.35 3.69 2diyA4 LEU 33 HB2 -0.43 0.25 0.06 -0.04 1.64 1.47 2diyA4 LEU 33 HB3 -0.28 -0.03 -0.07 -0.04 1.64 1.21 2diyA4 LEU 33 HG -1.32 0.02 -0.11 -0.04 1.64 0.18 2diyA4 LEU 33 HD13 -0.98 -0.03 -0.12 -0.04 0.93 -0.24 2diyA4 LEU 33 HD23 -0.49 -0.02 -0.06 -0.04 0.89 0.27 2diyA4 ARG 34 H -0.12 0.34 -0.45 -0.55 8.46 7.68 2diyA4 ARG 34 HA -0.05 0.11 0.52 -0.75 4.34 4.16 2diyA4 ARG 34 HB2 -0.05 0.03 0.11 -0.04 1.90 1.96 2diyA4 ARG 34 HB3 -0.04 -0.03 0.04 -0.04 1.80 1.73 2diyA4 ARG 34 HG2 -0.10 0.14 0.14 -0.04 1.67 1.80 2diyA4 ARG 34 HG3 -0.06 -0.06 0.06 -0.04 1.67 1.57 2diyA4 ARG 34 HD2 -0.07 -0.00 -0.16 -0.04 3.22 2.94 2diyA4 ARG 34 HD3 -0.07 -0.01 -0.02 -0.04 3.22 3.08 2diyA4 LEU 35 H -0.05 0.26 -0.02 -0.55 8.37 8.01 2diyA4 LEU 35 HA -0.02 0.08 0.49 -0.75 4.35 4.15 2diyA4 LEU 35 HB2 -0.02 -0.00 0.15 -0.04 1.64 1.73 2diyA4 LEU 35 HB3 -0.01 0.00 0.05 -0.04 1.64 1.65 2diyA4 LEU 35 HG -0.03 0.13 0.09 -0.04 1.64 1.79 2diyA4 LEU 35 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.83 2diyA4 LEU 35 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 2diyA4 LYS 36 H -0.03 0.60 -0.01 -0.55 8.42 8.44 2diyA4 LYS 36 HA 0.00 0.07 0.54 -0.75 4.32 4.18 2diyA4 LYS 36 HB2 0.00 0.08 0.06 -0.04 1.87 1.97 2diyA4 LYS 36 HB3 0.01 -0.01 0.07 -0.04 1.79 1.82 2diyA4 LYS 36 HG2 0.00 -0.06 0.05 -0.04 1.46 1.41 2diyA4 LYS 36 HG3 0.02 -0.06 -0.01 -0.04 1.46 1.36 2diyA4 LYS 36 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 2diyA4 LYS 36 HD3 0.01 0.04 -0.12 -0.04 1.68 1.57 2diyA4 LYS 36 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.87 2diyA4 LYS 36 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2diyA4 ALA 37 H -0.01 0.30 -1.14 -0.55 8.40 7.01 2diyA4 ALA 37 HA 0.01 -0.02 0.66 -0.75 4.34 4.24 2diyA4 ALA 37 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 2diyA4 LYS 38 H 0.00 0.17 0.06 -0.55 8.42 8.10 2diyA4 LYS 38 HA 0.01 0.05 0.40 -0.75 4.32 4.02 2diyA4 LYS 38 HB2 0.01 0.00 0.09 -0.04 1.87 1.93 2diyA4 LYS 38 HB3 0.01 -0.02 0.16 -0.04 1.79 1.89 2diyA4 LYS 38 HG2 0.01 0.04 0.09 -0.04 1.46 1.56 2diyA4 LYS 38 HG3 0.01 0.10 -0.28 -0.04 1.46 1.24 2diyA4 LYS 38 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2diyA4 LYS 38 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 2diyA4 LYS 38 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 2diyA4 LYS 38 HE3 0.01 0.04 -0.08 -0.04 2.99 2.91 2diyA4 SER 39 H 0.01 -0.07 -0.52 -0.55 8.46 7.33 2diyA4 SER 39 HA 0.01 0.21 0.67 -0.75 4.49 4.62 2diyA4 SER 39 HB2 0.01 -0.06 -0.13 -0.04 3.95 3.73 2diyA4 SER 39 HB3 0.00 0.06 -0.04 -0.04 3.93 3.91 2diyA4 LEU 40 H 0.01 0.27 0.17 -0.55 8.37 8.27 2diyA4 LEU 40 HA 0.04 0.14 0.61 -0.75 4.35 4.39 2diyA4 LEU 40 HB2 0.05 0.10 0.02 -0.04 1.64 1.76 2diyA4 LEU 40 HB3 -0.00 -0.01 0.23 -0.04 1.64 1.82 2diyA4 LEU 40 HG 0.04 -0.07 -0.33 -0.04 1.64 1.24 2diyA4 LEU 40 HD13 0.13 -0.00 -0.14 -0.04 0.93 0.88 2diyA4 LEU 40 HD23 0.17 -0.01 -0.10 -0.04 0.89 0.91 2diyA4 LEU 41 H 0.08 0.57 0.43 -0.55 8.37 8.90 2diyA4 LEU 41 HA -0.01 0.22 0.90 -0.75 4.35 4.71 2diyA4 LEU 41 HB2 0.08 0.30 0.16 -0.04 1.64 2.14 2diyA4 LEU 41 HB3 0.22 -0.08 0.26 -0.04 1.64 1.99 2diyA4 LEU 41 HG 0.17 -0.10 -0.15 -0.04 1.64 1.53 2diyA4 LEU 41 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 2diyA4 LEU 41 HD23 0.13 -0.03 -0.13 -0.04 0.89 0.82 2diyA4 VAL 42 H -0.05 0.55 0.32 -0.55 8.24 8.52 2diyA4 VAL 42 HA -0.10 0.19 0.96 -0.75 4.13 4.43 2diyA4 VAL 42 HB -0.10 -0.02 0.17 -0.04 2.12 2.13 2diyA4 VAL 42 HG13 -0.14 -0.02 -0.22 -0.04 0.97 0.54 2diyA4 VAL 42 HG23 -0.17 0.00 -0.34 -0.04 0.95 0.40 2diyA4 VAL 43 H 0.11 0.61 0.20 -0.55 8.24 8.61 2diyA4 VAL 43 HA 0.02 0.36 0.77 -0.75 4.13 4.54 2diyA4 VAL 43 HB 0.17 -0.02 0.22 -0.04 2.12 2.45 2diyA4 VAL 43 HG13 -0.39 -0.02 -0.16 -0.04 0.97 0.36 2diyA4 VAL 43 HG23 0.09 -0.01 -0.06 -0.04 0.95 0.93 2diyA4 HIS 44 H 0.09 0.72 0.48 -0.55 8.41 9.16 2diyA4 HIS 44 HA -0.21 0.36 0.98 -0.75 4.63 5.00 2diyA4 HIS 44 HB2 0.08 0.03 0.02 -0.04 3.26 3.34 2diyA4 HIS 44 HB3 0.03 -0.02 0.10 -0.04 3.20 3.27 2diyA4 HIS 44 HD2 -1.29 0.20 0.13 -0.04 6.97 5.97 2diyA4 HIS 44 HE1 0.01 0.03 -0.12 -0.04 7.75 7.63 2diyA4 PHE 45 H -0.19 0.43 0.33 -0.55 8.34 8.36 2diyA4 PHE 45 HA -0.33 0.23 0.82 -0.75 4.62 4.59 2diyA4 PHE 45 HB2 -0.30 -0.08 0.25 -0.04 3.15 2.97 2diyA4 PHE 45 HB3 -0.30 -0.05 -0.03 -0.04 3.06 2.65 2diyA4 PHE 45 HD2 -0.21 -0.01 -0.10 -0.04 7.28 6.92 2diyA4 PHE 45 HE2 -0.16 0.03 -0.08 -0.04 7.38 7.13 2diyA4 PHE 45 HZ -0.12 -0.01 -0.15 -0.04 7.32 6.99 2diyA4 TRP 46 H -0.42 0.56 0.38 -0.55 7.97 7.95 2diyA4 TRP 46 HA -0.36 0.11 0.96 -0.75 4.62 4.58 2diyA4 TRP 46 HB2 -0.17 0.06 -0.05 -0.04 3.23 3.03 2diyA4 TRP 46 HB3 -0.30 0.05 -0.18 -0.04 3.23 2.77 2diyA4 TRP 46 HD1 -0.20 0.03 -0.33 -0.04 7.22 6.68 2diyA4 TRP 46 HE1 -0.11 0.01 -0.21 -0.04 10.20 9.85 2diyA4 TRP 46 HE3 -0.17 0.12 -0.57 -0.04 7.59 6.93 2diyA4 TRP 46 HZ2 -0.06 0.02 -0.05 -0.04 7.44 7.31 2diyA4 TRP 46 HZ3 -0.08 0.02 -0.26 -0.04 7.13 6.77 2diyA4 TRP 46 HH2 -0.04 0.04 -0.07 -0.04 7.19 7.08 2diyA4 ALA 47 H -0.17 0.25 0.15 -0.55 8.40 8.09 2diyA4 ALA 47 HA -0.77 0.18 0.94 -0.75 4.34 3.93 2diyA4 ALA 47 HB3 -1.32 -0.02 0.01 -0.04 1.41 0.03 2diyA4 PRO 48 HA 0.22 0.14 0.37 -0.51 4.44 4.66 2diyA4 PRO 48 HB2 0.17 0.08 -0.03 -0.04 2.28 2.45 2diyA4 PRO 48 HB3 0.25 0.05 0.07 -0.04 2.02 2.35 2diyA4 PRO 48 HG2 0.29 0.03 0.05 -0.04 2.03 2.36 2diyA4 PRO 48 HG3 0.08 0.08 0.05 -0.04 2.03 2.20 2diyA4 PRO 48 HD2 -0.25 0.04 0.23 -0.04 3.68 3.66 2diyA4 PRO 48 HD3 -0.46 0.15 0.16 -0.04 3.65 3.47 2diyA4 TRP 49 H -0.48 -0.04 -0.24 -0.55 7.97 6.67 2diyA4 TRP 49 HA 0.03 0.20 0.62 -0.75 4.62 4.72 2diyA4 TRP 49 HB2 0.00 0.05 -0.05 -0.04 3.23 3.19 2diyA4 TRP 49 HB3 0.00 0.05 0.02 -0.04 3.23 3.26 2diyA4 TRP 49 HD1 -0.04 0.04 0.03 -0.04 7.22 7.21 2diyA4 TRP 49 HE1 -0.09 0.01 -0.00 -0.04 10.20 10.07 2diyA4 TRP 49 HE3 -0.00 0.06 -0.16 -0.04 7.59 7.45 2diyA4 TRP 49 HZ2 -0.06 0.03 -0.09 -0.04 7.44 7.28 2diyA4 TRP 49 HZ3 -0.01 0.05 -0.00 -0.04 7.13 7.12 2diyA4 TRP 49 HH2 -0.04 -0.00 -0.05 -0.04 7.19 7.05 2diyA4 ALA 50 H -1.43 -0.08 -0.10 -0.55 8.40 6.24 2diyA4 ALA 50 HA 0.05 0.12 0.40 -0.75 4.34 4.17 2diyA4 ALA 50 HB3 -0.77 -0.03 0.04 -0.04 1.41 0.61 2diyA4 PRO 51 HA 0.00 0.17 0.42 -0.51 4.44 4.53 2diyA4 PRO 51 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 2diyA4 PRO 51 HB3 0.04 0.12 0.14 -0.04 2.02 2.27 2diyA4 PRO 51 HG2 0.04 -0.08 0.17 -0.04 2.03 2.12 2diyA4 PRO 51 HG3 0.06 0.10 0.13 -0.04 2.03 2.28 2diyA4 PRO 51 HD2 0.08 0.00 0.27 -0.04 3.68 3.99 2diyA4 PRO 51 HD3 0.11 0.41 0.32 -0.04 3.65 4.44 2diyA4 GLN 52 H -0.00 0.19 -0.00 -0.55 8.47 8.12 2diyA4 GLN 52 HA 0.01 0.08 0.39 -0.75 4.36 4.09 2diyA4 GLN 52 HB2 -0.01 -0.01 0.10 -0.04 2.15 2.19 2diyA4 GLN 52 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 2diyA4 GLN 52 HG2 0.02 -0.01 0.15 -0.04 2.40 2.51 2diyA4 GLN 52 HG3 0.01 0.06 0.13 -0.04 2.39 2.55 2diyA4 GLN 52 HE21 -0.01 0.01 0.10 -0.04 6.97 7.02 2diyA4 GLN 52 HE22 -0.00 0.03 0.06 -0.04 7.69 7.74 2diyA4 CYS 53 H -0.05 0.12 -0.37 -0.55 8.50 7.66 2diyA4 CYS 53 HA 0.13 -0.01 0.31 -0.75 4.58 4.26 2diyA4 CYS 53 HB2 -0.05 0.34 0.06 -0.04 2.97 3.27 2diyA4 CYS 53 HB3 0.09 -0.00 0.09 -0.04 2.97 3.10 2diyA4 ALA 54 H 0.01 0.47 -0.67 -0.55 8.40 7.66 2diyA4 ALA 54 HA -0.01 -0.00 0.36 -0.75 4.34 3.94 2diyA4 ALA 54 HB3 -0.00 -0.01 0.13 -0.04 1.41 1.49 2diyA4 GLN 55 H 0.01 0.42 0.01 -0.55 8.47 8.37 2diyA4 GLN 55 HA -0.01 0.05 0.47 -0.75 4.36 4.11 2diyA4 GLN 55 HB2 0.02 -0.02 0.13 -0.04 2.15 2.24 2diyA4 GLN 55 HB3 0.00 -0.02 0.03 -0.04 2.02 1.99 2diyA4 GLN 55 HG2 0.01 0.08 0.14 -0.04 2.40 2.58 2diyA4 GLN 55 HG3 0.01 -0.01 0.05 -0.04 2.39 2.40 2diyA4 GLN 55 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.93 2diyA4 GLN 55 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 2diyA4 MET 56 H 0.04 0.31 -0.08 -0.55 8.47 8.20 2diyA4 MET 56 HA 0.03 -0.00 0.24 -0.75 4.52 4.03 2diyA4 MET 56 HB2 0.08 0.13 0.03 -0.04 2.15 2.34 2diyA4 MET 56 HB3 -0.08 0.03 -0.03 -0.04 2.03 1.91 2diyA4 MET 56 HG2 0.11 0.02 -0.06 -0.04 2.63 2.66 2diyA4 MET 56 HG3 0.21 -0.05 -0.08 -0.04 2.56 2.60 2diyA4 MET 56 HE3 0.06 -0.03 -0.34 -0.04 2.10 1.75 2diyA4 ASN 57 H 0.02 0.40 -0.77 -0.55 8.53 7.63 2diyA4 ASN 57 HA -0.04 -0.01 0.38 -0.75 4.76 4.33 2diyA4 ASN 57 HB2 -0.00 0.04 0.10 -0.04 2.88 2.98 2diyA4 ASN 57 HB3 -0.04 0.21 0.24 -0.04 2.79 3.16 2diyA4 ASN 57 HD21 -0.10 0.05 0.03 -0.04 7.03 6.96 2diyA4 ASN 57 HD22 -0.13 -0.03 -0.03 -0.04 7.74 7.51 2diyA4 GLU 58 H -0.04 0.39 0.13 -0.55 8.60 8.53 2diyA4 GLU 58 HA -0.07 -0.01 0.42 -0.75 4.29 3.88 2diyA4 GLU 58 HB2 -0.04 -0.03 0.11 -0.04 2.09 2.09 2diyA4 GLU 58 HB3 -0.04 0.04 0.20 -0.04 1.99 2.15 2diyA4 GLU 58 HG2 -0.03 0.21 0.15 -0.04 2.34 2.63 2diyA4 GLU 58 HG3 -0.04 0.01 -0.34 -0.04 2.34 1.94 2diyA4 VAL 59 H -0.05 0.49 -0.42 -0.55 8.24 7.71 2diyA4 VAL 59 HA -0.06 0.01 0.36 -0.75 4.13 3.68 2diyA4 VAL 59 HB -0.04 0.15 0.03 -0.04 2.12 2.22 2diyA4 VAL 59 HG13 -0.05 -0.01 -0.05 -0.04 0.97 0.83 2diyA4 VAL 59 HG23 -0.02 -0.02 -0.17 -0.04 0.95 0.70 2diyA4 MET 60 H -0.11 0.54 -0.18 -0.55 8.47 8.17 2diyA4 MET 60 HA -0.31 0.04 0.47 -0.75 4.52 3.97 2diyA4 MET 60 HB2 -0.12 0.16 0.25 -0.04 2.15 2.40 2diyA4 MET 60 HB3 -0.18 -0.07 -0.03 -0.04 2.03 1.71 2diyA4 MET 60 HG2 0.11 -0.04 -0.02 -0.04 2.63 2.64 2diyA4 MET 60 HG3 -0.06 0.11 0.03 -0.04 2.56 2.60 2diyA4 MET 60 HE3 0.24 0.01 -0.12 -0.04 2.10 2.19 2diyA4 ALA 61 H -0.15 0.57 0.06 -0.55 8.40 8.33 2diyA4 ALA 61 HA -0.17 -0.00 0.41 -0.75 4.34 3.82 2diyA4 ALA 61 HB3 -0.09 0.02 0.13 -0.04 1.41 1.43 2diyA4 GLU 62 H -0.12 0.49 -0.11 -0.55 8.60 8.31 2diyA4 GLU 62 HA -0.08 -0.01 0.36 -0.75 4.29 3.81 2diyA4 GLU 62 HB2 -0.08 0.12 0.04 -0.04 2.09 2.13 2diyA4 GLU 62 HB3 -0.06 -0.04 0.04 -0.04 1.99 1.90 2diyA4 GLU 62 HG2 -0.07 0.25 0.14 -0.04 2.34 2.62 2diyA4 GLU 62 HG3 -0.05 -0.06 0.01 -0.04 2.34 2.21 2diyA4 LEU 63 H -0.25 0.26 -0.64 -0.55 8.37 7.19 2diyA4 LEU 63 HA -0.08 -0.01 0.48 -0.75 4.35 4.00 2diyA4 LEU 63 HB2 -0.61 0.19 0.21 -0.04 1.64 1.39 2diyA4 LEU 63 HB3 -0.09 -0.05 -0.03 -0.04 1.64 1.42 2diyA4 LEU 63 HG -0.10 0.11 0.06 -0.04 1.64 1.66 2diyA4 LEU 63 HD13 -0.01 -0.04 -0.09 -0.04 0.93 0.75 2diyA4 LEU 63 HD23 0.03 -0.03 -0.01 -0.04 0.89 0.84 2diyA4 ALA 64 H -0.50 0.53 -0.01 -0.55 8.40 7.87 2diyA4 ALA 64 HA 0.19 0.05 0.29 -0.75 4.34 4.12 2diyA4 ALA 64 HB3 -0.08 -0.04 -0.04 -0.04 1.41 1.21 2diyA4 LYS 65 H -0.05 0.30 -0.11 -0.55 8.42 8.01 2diyA4 LYS 65 HA 0.02 0.01 0.39 -0.75 4.32 3.99 2diyA4 LYS 65 HB2 -0.00 -0.04 -0.01 -0.04 1.87 1.78 2diyA4 LYS 65 HB3 -0.01 -0.02 0.11 -0.04 1.79 1.82 2diyA4 LYS 65 HG2 -0.05 0.14 0.09 -0.04 1.46 1.60 2diyA4 LYS 65 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 2diyA4 LYS 65 HD2 -0.03 -0.04 0.04 -0.04 1.69 1.62 2diyA4 LYS 65 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 2diyA4 LYS 65 HE2 -0.06 0.19 -0.19 -0.04 2.99 2.88 2diyA4 LYS 65 HE3 -0.04 -0.09 -0.06 -0.04 2.99 2.75 2diyA4 GLU 66 H -0.01 0.31 -0.16 -0.55 8.60 8.19 2diyA4 GLU 66 HA 0.01 -0.06 0.35 -0.75 4.29 3.84 2diyA4 GLU 66 HB2 -0.01 -0.01 0.16 -0.04 2.09 2.19 2diyA4 GLU 66 HB3 0.01 0.07 0.17 -0.04 1.99 2.19 2diyA4 GLU 66 HG2 0.01 -0.08 -0.04 -0.04 2.34 2.20 2diyA4 GLU 66 HG3 0.03 0.03 -0.23 -0.04 2.34 2.13 2diyA4 LEU 67 H 0.10 0.67 -0.45 -0.55 8.37 8.15 2diyA4 LEU 67 HA 0.07 0.12 0.94 -0.75 4.35 4.72 2diyA4 LEU 67 HB2 0.28 0.06 0.12 -0.04 1.64 2.06 2diyA4 LEU 67 HB3 0.12 -0.08 -0.02 -0.04 1.64 1.62 2diyA4 LEU 67 HG 0.10 -0.05 -0.23 -0.04 1.64 1.42 2diyA4 LEU 67 HD13 0.22 -0.03 -0.13 -0.04 0.93 0.94 2diyA4 LEU 67 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.79 2diyA4 PRO 68 HA 0.07 0.16 0.45 -0.51 4.44 4.61 2diyA4 PRO 68 HB2 0.03 -0.05 -0.02 -0.04 2.28 2.21 2diyA4 PRO 68 HB3 0.04 0.03 0.09 -0.04 2.02 2.14 2diyA4 PRO 68 HG2 0.03 -0.04 0.03 -0.04 2.03 2.02 2diyA4 PRO 68 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 2diyA4 PRO 68 HD2 0.05 0.03 0.26 -0.04 3.68 3.97 2diyA4 PRO 68 HD3 0.04 0.40 -0.11 -0.04 3.65 3.95 2diyA4 GLN 69 H 0.05 0.11 -0.36 -0.55 8.47 7.73 2diyA4 GLN 69 HA 0.03 0.13 0.63 -0.75 4.36 4.39 2diyA4 GLN 69 HB2 0.02 0.02 0.17 -0.04 2.15 2.32 2diyA4 GLN 69 HB3 0.03 -0.05 0.03 -0.04 2.02 1.99 2diyA4 GLN 69 HG2 0.04 -0.07 -0.09 -0.04 2.40 2.24 2diyA4 GLN 69 HG3 0.03 0.08 -0.09 -0.04 2.39 2.37 2diyA4 GLN 69 HE21 0.02 -0.04 0.01 -0.04 6.97 6.92 2diyA4 GLN 69 HE22 0.02 -0.04 0.02 -0.04 7.69 7.65 2diyA4 VAL 70 H 0.06 0.37 -0.63 -0.55 8.24 7.49 2diyA4 VAL 70 HA -0.06 0.09 0.92 -0.75 4.13 4.33 2diyA4 VAL 70 HB 0.06 0.18 0.01 -0.04 2.12 2.32 2diyA4 VAL 70 HG13 -0.78 0.02 -0.15 -0.04 0.97 0.02 2diyA4 VAL 70 HG23 0.03 -0.03 -0.20 -0.04 0.95 0.71 2diyA4 SER 71 H -0.14 0.57 0.14 -0.55 8.46 8.48 2diyA4 SER 71 HA 0.01 0.18 0.89 -0.75 4.49 4.82 2diyA4 SER 71 HB2 -0.02 0.04 0.03 -0.04 3.95 3.95 2diyA4 SER 71 HB3 0.02 -0.08 -0.04 -0.04 3.93 3.79 2diyA4 PHE 72 H 0.21 0.29 0.10 -0.55 8.34 8.38 2diyA4 PHE 72 HA 0.06 0.16 0.95 -0.75 4.62 5.04 2diyA4 PHE 72 HB2 0.03 -0.01 0.04 -0.04 3.15 3.17 2diyA4 PHE 72 HB3 0.04 -0.05 -0.04 -0.04 3.06 2.97 2diyA4 PHE 72 HD2 0.04 0.02 -0.08 -0.04 7.28 7.23 2diyA4 PHE 72 HE2 0.04 0.12 -0.18 -0.04 7.38 7.31 2diyA4 PHE 72 HZ 0.04 -0.01 -0.19 -0.04 7.32 7.13 2diyA4 VAL 73 H 0.12 0.49 0.24 -0.55 8.24 8.55 2diyA4 VAL 73 HA 0.09 0.15 1.05 -0.75 4.13 4.67 2diyA4 VAL 73 HB 0.06 -0.04 -0.09 -0.04 2.12 2.01 2diyA4 VAL 73 HG13 0.08 -0.00 -0.27 -0.04 0.97 0.74 2diyA4 VAL 73 HG23 0.10 -0.01 -0.11 -0.04 0.95 0.88 2diyA4 LYS 74 H 0.06 0.60 0.28 -0.55 8.42 8.80 2diyA4 LYS 74 HA 0.03 0.24 1.16 -0.75 4.32 5.00 2diyA4 LYS 74 HB2 0.20 0.01 0.02 -0.04 1.87 2.05 2diyA4 LYS 74 HB3 0.17 -0.01 -0.03 -0.04 1.79 1.87 2diyA4 LYS 74 HG2 0.02 0.26 0.08 -0.04 1.46 1.79 2diyA4 LYS 74 HG3 0.03 -0.13 -0.01 -0.04 1.46 1.30 2diyA4 LYS 74 HD2 -0.03 -0.01 -0.07 -0.04 1.69 1.54 2diyA4 LYS 74 HD3 -0.14 0.05 -0.11 -0.04 1.68 1.44 2diyA4 LYS 74 HE2 -0.71 -0.03 -0.10 -0.04 2.99 2.11 2diyA4 LYS 74 HE3 -0.66 -0.02 -0.14 -0.04 2.99 2.13 2diyA4 LEU 75 H -0.20 0.61 0.32 -0.55 8.37 8.55 2diyA4 LEU 75 HA -0.03 0.34 1.08 -0.75 4.35 4.98 2diyA4 LEU 75 HB2 -0.30 -0.01 -0.11 -0.04 1.64 1.17 2diyA4 LEU 75 HB3 -0.67 0.01 -0.04 -0.04 1.64 0.89 2diyA4 LEU 75 HG -0.24 0.02 -0.04 -0.04 1.64 1.33 2diyA4 LEU 75 HD13 -0.28 -0.02 -0.16 -0.04 0.93 0.43 2diyA4 LEU 75 HD23 -0.65 -0.02 -0.61 -0.04 0.89 -0.43 2diyA4 GLU 76 H -0.16 0.36 0.21 -0.55 8.60 8.46 2diyA4 GLU 76 HA -1.47 0.37 0.88 -0.75 4.29 3.32 2diyA4 GLU 76 HB2 -0.23 0.12 0.13 -0.04 2.09 2.07 2diyA4 GLU 76 HB3 -0.29 -0.10 0.29 -0.04 1.99 1.85 2diyA4 GLU 76 HG2 -0.71 -0.30 0.02 -0.04 2.34 1.31 2diyA4 GLU 76 HG3 -2.50 0.18 0.09 -0.04 2.34 0.06 2diyA4 ALA 77 H -0.51 0.35 0.22 -0.55 8.40 7.92 2diyA4 ALA 77 HA -0.02 0.08 0.24 -0.75 4.34 3.88 2diyA4 ALA 77 HB3 0.15 0.04 -0.02 -0.04 1.41 1.54 2diyA4 GLU 78 H -0.27 0.04 -0.39 -0.55 8.60 7.44 2diyA4 GLU 78 HA -0.02 0.16 0.50 -0.75 4.29 4.18 2diyA4 GLU 78 HB2 -0.13 -0.04 0.03 -0.04 2.09 1.90 2diyA4 GLU 78 HB3 -0.01 0.06 0.03 -0.04 1.99 2.03 2diyA4 GLU 78 HG2 0.18 -0.10 -0.03 -0.04 2.34 2.36 2diyA4 GLU 78 HG3 0.22 -0.00 0.01 -0.04 2.34 2.52 2diyA4 GLY 79 H -0.24 0.08 -0.26 -0.55 8.43 7.46 2diyA4 GLY 79 HA2 -0.05 0.11 0.57 -0.51 4.01 4.14 2diyA4 GLY 79 HA3 -0.09 -0.05 0.36 -0.51 4.01 3.72 2diyA4 VAL 80 H -0.12 0.67 -0.12 -0.55 8.24 8.12 2diyA4 VAL 80 HA -0.02 0.21 0.88 -0.75 4.13 4.45 2diyA4 VAL 80 HB -0.11 0.04 0.01 -0.04 2.12 2.01 2diyA4 VAL 80 HG13 0.00 -0.10 -0.13 -0.04 0.97 0.71 2diyA4 VAL 80 HG23 -0.04 0.03 -0.51 -0.04 0.95 0.39 2diyA4 PRO 81 HA 0.03 0.20 0.41 -0.51 4.44 4.57 2diyA4 PRO 81 HB2 0.02 0.02 -0.04 -0.04 2.28 2.23 2diyA4 PRO 81 HB3 0.01 0.12 0.06 -0.04 2.02 2.16 2diyA4 PRO 81 HG2 0.01 -0.04 0.02 -0.04 2.03 1.98 2diyA4 PRO 81 HG3 0.00 0.12 0.01 -0.04 2.03 2.13 2diyA4 PRO 81 HD2 -0.00 0.07 0.14 -0.04 3.68 3.84 2diyA4 PRO 81 HD3 -0.02 0.34 -0.45 -0.04 3.65 3.48 2diyA4 GLU 82 H 0.02 0.12 -0.26 -0.55 8.60 7.93 2diyA4 GLU 82 HA 0.04 0.15 0.38 -0.75 4.29 4.10 2diyA4 GLU 82 HB2 0.03 0.07 0.09 -0.04 2.09 2.24 2diyA4 GLU 82 HB3 0.04 -0.15 0.09 -0.04 1.99 1.93 2diyA4 GLU 82 HG2 0.05 -0.06 -0.04 -0.04 2.34 2.24 2diyA4 GLU 82 HG3 0.06 0.05 -0.30 -0.04 2.34 2.10 2diyA4 VAL 83 H 0.07 0.07 -0.20 -0.55 8.24 7.63 2diyA4 VAL 83 HA 0.20 0.10 0.40 -0.75 4.13 4.08 2diyA4 VAL 83 HB 0.02 0.07 0.01 -0.04 2.12 2.18 2diyA4 VAL 83 HG13 0.18 0.01 -0.13 -0.04 0.97 0.99 2diyA4 VAL 83 HG23 0.16 -0.02 -0.01 -0.04 0.95 1.04 2diyA4 SER 84 H 0.12 0.30 -0.21 -0.55 8.46 8.12 2diyA4 SER 84 HA 0.29 -0.03 0.30 -0.75 4.49 4.30 2diyA4 SER 84 HB2 0.10 0.08 0.08 -0.04 3.95 4.17 2diyA4 SER 84 HB3 0.13 0.14 0.03 -0.04 3.93 4.20 2diyA4 GLU 85 H 0.09 0.44 -0.45 -0.55 8.60 8.13 2diyA4 GLU 85 HA 0.05 0.03 0.36 -0.75 4.29 3.98 2diyA4 GLU 85 HB2 0.04 0.18 0.16 -0.04 2.09 2.43 2diyA4 GLU 85 HB3 0.04 0.01 0.13 -0.04 1.99 2.13 2diyA4 GLU 85 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.26 2diyA4 GLU 85 HG3 0.02 0.02 -0.08 -0.04 2.34 2.26 2diyA4 LYS 86 H 0.07 0.36 -0.02 -0.55 8.42 8.27 2diyA4 LYS 86 HA -0.04 0.02 0.35 -0.75 4.32 3.90 2diyA4 LYS 86 HB2 -0.02 -0.02 0.14 -0.04 1.87 1.93 2diyA4 LYS 86 HB3 -0.03 0.04 0.18 -0.04 1.79 1.95 2diyA4 LYS 86 HG2 -0.42 0.06 -0.27 -0.04 1.46 0.79 2diyA4 LYS 86 HG3 -0.14 -0.02 0.01 -0.04 1.46 1.27 2diyA4 LYS 86 HD2 -0.37 -0.03 -0.02 -0.04 1.69 1.22 2diyA4 LYS 86 HD3 -0.35 0.02 -0.05 -0.04 1.68 1.26 2diyA4 LYS 86 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 2diyA4 LYS 86 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 2diyA4 TYR 87 H 0.23 0.39 -0.15 -0.55 8.29 8.20 2diyA4 TYR 87 HA 0.07 0.09 0.46 -0.75 4.56 4.42 2diyA4 TYR 87 HB2 0.10 -0.03 -0.02 -0.04 3.06 3.06 2diyA4 TYR 87 HB3 0.06 -0.02 0.02 -0.04 2.98 3.00 2diyA4 TYR 87 HD2 0.16 0.13 -0.02 -0.04 7.15 7.38 2diyA4 TYR 87 HE2 0.36 -0.04 -0.06 -0.04 6.85 7.07 2diyA4 GLU 88 H 0.11 0.15 -0.72 -0.55 8.60 7.59 2diyA4 GLU 88 HA 0.04 -0.00 0.33 -0.75 4.29 3.90 2diyA4 GLU 88 HB2 0.03 0.17 0.09 -0.04 2.09 2.34 2diyA4 GLU 88 HB3 0.01 -0.14 0.18 -0.04 1.99 2.00 2diyA4 GLU 88 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 2diyA4 GLU 88 HG3 0.02 0.22 -0.30 -0.04 2.34 2.24 2diyA4 ILE 89 H 0.05 0.39 -0.09 -0.55 8.25 8.04 2diyA4 ILE 89 HA -0.17 0.07 0.41 -0.75 4.18 3.74 2diyA4 ILE 89 HB -0.29 -0.08 0.15 -0.04 1.89 1.63 2diyA4 ILE 89 HG12 -0.04 0.05 -0.17 -0.04 1.49 1.29 2diyA4 ILE 89 HG13 -0.46 -0.07 -0.08 -0.04 1.21 0.56 2diyA4 ILE 89 HG23 -1.18 -0.06 -0.11 -0.04 0.93 -0.46 2diyA4 ILE 89 HD13 -0.37 0.01 -0.08 -0.04 0.88 0.40 2diyA4 SER 90 H -0.07 0.32 0.20 -0.55 8.46 8.36 2diyA4 SER 90 HA -0.00 0.15 0.80 -0.75 4.49 4.68 2diyA4 SER 90 HB2 -0.01 0.09 -0.13 -0.04 3.95 3.86 2diyA4 SER 90 HB3 -0.01 0.01 0.14 -0.04 3.93 4.02 2diyA4 SER 91 H -0.11 0.18 -0.29 -0.55 8.46 7.69 2diyA4 SER 91 HA 0.08 0.06 0.53 -0.75 4.49 4.41 2diyA4 SER 91 HB2 -0.03 -0.05 -0.13 -0.04 3.95 3.70 2diyA4 SER 91 HB3 0.00 0.02 -0.09 -0.04 3.93 3.82 2diyA4 VAL 92 H 0.10 0.21 0.11 -0.55 8.24 8.11 2diyA4 VAL 92 HA -0.10 0.15 0.56 -0.75 4.13 3.99 2diyA4 VAL 92 HB -0.22 0.01 -0.02 -0.04 2.12 1.85 2diyA4 VAL 92 HG13 -0.09 0.03 -0.28 -0.04 0.97 0.59 2diyA4 VAL 92 HG23 -0.33 -0.02 -0.06 -0.04 0.95 0.50 2diyA4 PRO 93 HA -0.13 0.16 0.40 -0.51 4.44 4.36 2diyA4 PRO 93 HB2 -0.04 0.16 -0.05 -0.04 2.28 2.30 2diyA4 PRO 93 HB3 0.10 0.01 0.10 -0.04 2.02 2.19 2diyA4 PRO 93 HG2 0.11 0.07 -0.41 -0.04 2.03 1.75 2diyA4 PRO 93 HG3 0.09 -0.01 -0.08 -0.04 2.03 1.99 2diyA4 PRO 93 HD2 0.01 0.05 0.30 -0.04 3.68 3.99 2diyA4 PRO 93 HD3 -0.01 -0.05 0.17 -0.04 3.65 3.72 2diyA4 THR 94 H -0.26 0.22 0.34 -0.55 8.28 8.04 2diyA4 THR 94 HA -0.08 0.23 0.99 -0.75 4.39 4.77 2diyA4 THR 94 HB -0.17 -0.07 0.05 -0.04 4.32 4.09 2diyA4 THR 94 HG23 -0.26 0.01 0.02 -0.04 1.22 0.95 2diyA4 PHE 95 H 0.08 0.25 0.13 -0.55 8.34 8.25 2diyA4 PHE 95 HA 0.00 0.22 0.84 -0.75 4.62 4.93 2diyA4 PHE 95 HB2 0.07 0.07 0.27 -0.04 3.15 3.52 2diyA4 PHE 95 HB3 -0.26 -0.00 -0.02 -0.04 3.06 2.74 2diyA4 PHE 95 HD2 0.04 0.14 -0.12 -0.04 7.28 7.30 2diyA4 PHE 95 HE2 -0.06 -0.01 -0.09 -0.04 7.38 7.17 2diyA4 PHE 95 HZ -0.17 -0.07 -0.07 -0.04 7.32 6.97 2diyA4 LEU 96 H -0.02 0.58 0.13 -0.55 8.37 8.52 2diyA4 LEU 96 HA -0.12 0.21 1.09 -0.75 4.35 4.77 2diyA4 LEU 96 HB2 -0.02 -0.01 0.21 -0.04 1.64 1.78 2diyA4 LEU 96 HB3 -0.74 0.03 -0.00 -0.04 1.64 0.89 2diyA4 LEU 96 HG -0.07 -0.08 -0.19 -0.04 1.64 1.26 2diyA4 LEU 96 HD13 -0.26 -0.01 -0.07 -0.04 0.93 0.55 2diyA4 LEU 96 HD23 -0.12 0.04 -0.03 -0.04 0.89 0.74 2diyA4 PHE 97 H 0.10 0.54 0.17 -0.55 8.34 8.60 2diyA4 PHE 97 HA -0.03 0.21 0.70 -0.75 4.62 4.75 2diyA4 PHE 97 HB2 -0.18 -0.12 0.24 -0.04 3.15 3.04 2diyA4 PHE 97 HB3 -0.22 0.09 -0.01 -0.04 3.06 2.88 2diyA4 PHE 97 HD2 0.03 0.07 -0.49 -0.04 7.28 6.85 2diyA4 PHE 97 HE2 0.10 -0.01 -0.20 -0.04 7.38 7.23 2diyA4 PHE 97 HZ -0.02 0.02 -0.10 -0.04 7.32 7.18 2diyA4 PHE 98 H 0.17 0.74 0.44 -0.55 8.34 9.14 2diyA4 PHE 98 HA 0.09 0.08 0.68 -0.75 4.62 4.71 2diyA4 PHE 98 HB2 0.10 0.04 0.16 -0.04 3.15 3.40 2diyA4 PHE 98 HB3 0.08 -0.08 -0.06 -0.04 3.06 2.96 2diyA4 PHE 98 HD2 0.13 -0.00 -0.17 -0.04 7.28 7.20 2diyA4 PHE 98 HE2 0.13 -0.02 -0.08 -0.04 7.38 7.36 2diyA4 PHE 98 HZ -0.73 -0.02 -0.09 -0.04 7.32 6.44 2diyA4 LYS 99 H 0.13 0.74 0.23 -0.55 8.42 8.98 2diyA4 LYS 99 HA 0.08 0.29 1.05 -0.75 4.32 4.98 2diyA4 LYS 99 HB2 -0.00 -0.09 -0.03 -0.04 1.87 1.71 2diyA4 LYS 99 HB3 0.02 0.01 0.19 -0.04 1.79 1.97 2diyA4 LYS 99 HG2 0.01 -0.04 -0.03 -0.04 1.46 1.36 2diyA4 LYS 99 HG3 0.03 0.12 -0.06 -0.04 1.46 1.51 2diyA4 LYS 99 HD2 0.03 0.07 -0.06 -0.04 1.69 1.69 2diyA4 LYS 99 HD3 -0.02 -0.11 -0.10 -0.04 1.68 1.41 2diyA4 LYS 99 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.88 2diyA4 LYS 99 HE3 0.03 0.09 -0.09 -0.04 2.99 2.97 2diyA4 ASN 100 H 0.06 0.44 0.21 -0.55 8.53 8.70 2diyA4 ASN 100 HA 0.03 -0.00 0.32 -0.75 4.76 4.35 2diyA4 ASN 100 HB2 0.03 0.02 -0.31 -0.04 2.88 2.58 2diyA4 ASN 100 HB3 0.04 0.09 0.34 -0.04 2.79 3.22 2diyA4 ASN 100 HD21 0.02 0.09 -0.10 -0.04 7.03 7.00 2diyA4 ASN 100 HD22 0.01 -0.06 -0.03 -0.04 7.74 7.61 2diyA4 SER 101 H 0.06 0.15 -0.04 -0.55 8.46 8.08 2diyA4 SER 101 HA 0.00 -0.05 0.20 -0.75 4.49 3.89 2diyA4 SER 101 HB2 0.01 0.23 -0.22 -0.04 3.95 3.93 2diyA4 SER 101 HB3 -0.01 -0.07 0.18 -0.04 3.93 3.98 2diyA4 GLN 102 H 0.19 0.03 -0.62 -0.55 8.47 7.53 2diyA4 GLN 102 HA 0.20 0.05 0.64 -0.75 4.36 4.49 2diyA4 GLN 102 HB2 0.08 0.24 -0.08 -0.04 2.15 2.34 2diyA4 GLN 102 HB3 0.08 -0.00 -0.09 -0.04 2.02 1.97 2diyA4 GLN 102 HG2 0.08 -0.05 0.06 -0.04 2.40 2.44 2diyA4 GLN 102 HG3 0.06 0.17 -0.47 -0.04 2.39 2.12 2diyA4 GLN 102 HE21 0.03 0.09 -0.02 -0.04 6.97 7.03 2diyA4 GLN 102 HE22 0.02 -0.08 -0.01 -0.04 7.69 7.59 2diyA4 LYS 103 H 0.21 0.13 0.06 -0.55 8.42 8.27 2diyA4 LYS 103 HA -0.15 0.16 0.58 -0.75 4.32 4.15 2diyA4 LYS 103 HB2 0.00 -0.05 0.04 -0.04 1.87 1.82 2diyA4 LYS 103 HB3 0.07 0.01 0.11 -0.04 1.79 1.94 2diyA4 LYS 103 HG2 -0.06 0.02 -0.29 -0.04 1.46 1.10 2diyA4 LYS 103 HG3 -0.32 0.01 -0.04 -0.04 1.46 1.06 2diyA4 LYS 103 HD2 -0.05 -0.03 -0.08 -0.04 1.69 1.50 2diyA4 LYS 103 HD3 0.10 -0.03 -0.05 -0.04 1.68 1.66 2diyA4 LYS 103 HE2 0.08 0.00 -0.06 -0.04 2.99 2.96 2diyA4 LYS 103 HE3 0.04 0.02 -0.12 -0.04 2.99 2.88 2diyA4 ILE 104 H -0.06 0.46 0.47 -0.55 8.25 8.57 2diyA4 ILE 104 HA -0.02 0.18 0.95 -0.75 4.18 4.53 2diyA4 ILE 104 HB -0.07 -0.03 0.08 -0.04 1.89 1.82 2diyA4 ILE 104 HG12 -0.08 0.06 0.09 -0.04 1.49 1.52 2diyA4 ILE 104 HG13 -0.25 -0.03 -0.06 -0.04 1.21 0.83 2diyA4 ILE 104 HG23 -0.00 0.01 -0.15 -0.04 0.93 0.74 2diyA4 ILE 104 HD13 -0.23 -0.00 -0.06 -0.04 0.88 0.56 2diyA4 ASP 105 H -0.04 0.25 0.35 -0.55 8.40 8.41 2diyA4 ASP 105 HA -0.02 0.20 0.80 -0.75 4.63 4.85 2diyA4 ASP 105 HB2 -0.61 -0.00 -0.00 -0.04 2.71 2.05 2diyA4 ASP 105 HB3 -0.42 -0.04 -0.01 -0.04 2.70 2.19 2diyA4 ARG 106 H 0.12 0.27 0.16 -0.55 8.46 8.45 2diyA4 ARG 106 HA 0.36 0.16 0.75 -0.75 4.34 4.85 2diyA4 ARG 106 HB2 0.05 0.06 0.03 -0.04 1.90 1.99 2diyA4 ARG 106 HB3 0.08 -0.02 -0.05 -0.04 1.80 1.76 2diyA4 ARG 106 HG2 0.11 -0.08 -0.43 -0.04 1.67 1.23 2diyA4 ARG 106 HG3 0.05 0.07 -0.01 -0.04 1.67 1.74 2diyA4 ARG 106 HD2 0.03 0.02 -0.07 -0.04 3.22 3.16 2diyA4 ARG 106 HD3 0.04 -0.02 -0.09 -0.04 3.22 3.11 2diyA4 LEU 107 H 0.35 0.52 0.25 -0.55 8.37 8.95 2diyA4 LEU 107 HA 0.19 0.18 1.00 -0.75 4.35 4.96 2diyA4 LEU 107 HB2 0.40 -0.02 -0.05 -0.04 1.64 1.92 2diyA4 LEU 107 HB3 0.28 -0.03 0.08 -0.04 1.64 1.92 2diyA4 LEU 107 HG 0.07 0.04 -0.06 -0.04 1.64 1.65 2diyA4 LEU 107 HD13 -0.04 0.03 -0.31 -0.04 0.93 0.56 2diyA4 LEU 107 HD23 0.24 -0.01 -0.34 -0.04 0.89 0.74 2diyA4 ASP 108 H 0.16 0.21 0.10 -0.55 8.40 8.32 2diyA4 ASP 108 HA 0.14 0.09 0.83 -0.75 4.63 4.95 2diyA4 ASP 108 HB2 0.08 0.01 -0.02 -0.04 2.71 2.73 2diyA4 ASP 108 HB3 0.07 0.01 0.01 -0.04 2.70 2.75 2diyA4 GLY 109 H 0.14 0.33 0.08 -0.55 8.43 8.43 2diyA4 GLY 109 HA2 0.04 -0.00 0.28 -0.51 4.01 3.82 2diyA4 GLY 109 HA3 0.09 0.22 0.76 -0.51 4.01 4.57 2diyA4 ALA 110 H -0.09 0.15 0.06 -0.55 8.40 7.98 2diyA4 ALA 110 HA 0.15 0.09 0.45 -0.75 4.34 4.28 2diyA4 ALA 110 HB3 -0.00 0.00 0.14 -0.04 1.41 1.50 2diyA4 HIS 111 H 0.19 0.44 0.09 -0.55 8.41 8.59 2diyA4 HIS 111 HA 0.04 0.16 0.90 -0.75 4.63 4.97 2diyA4 HIS 111 HB2 0.01 0.07 -0.02 -0.04 3.26 3.28 2diyA4 HIS 111 HB3 0.01 -0.17 -0.05 -0.04 3.20 2.94 2diyA4 HIS 111 HD2 0.03 -0.03 -0.05 -0.04 6.97 6.87 2diyA4 HIS 111 HE1 0.06 0.13 -0.00 -0.04 7.75 7.89 2diyA4 ALA 112 H 0.06 0.22 0.06 -0.55 8.40 8.19 2diyA4 ALA 112 HA 0.01 0.10 0.38 -0.75 4.34 4.08 2diyA4 ALA 112 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 2diyA4 PRO 113 HA -0.01 0.14 0.42 -0.51 4.44 4.49 2diyA4 PRO 113 HB2 -0.00 0.09 -0.05 -0.04 2.28 2.27 2diyA4 PRO 113 HB3 0.00 0.09 0.07 -0.04 2.02 2.14 2diyA4 PRO 113 HG2 0.04 -0.05 0.08 -0.04 2.03 2.06 2diyA4 PRO 113 HG3 0.03 0.12 0.07 -0.04 2.03 2.21 2diyA4 PRO 113 HD2 0.07 -0.07 0.15 -0.04 3.68 3.80 2diyA4 PRO 113 HD3 0.03 0.19 0.15 -0.04 3.65 3.98 2diyA4 GLU 114 H 0.03 0.11 -0.18 -0.55 8.60 8.02 2diyA4 GLU 114 HA -0.05 0.07 0.27 -0.75 4.29 3.82 2diyA4 GLU 114 HB2 -0.09 -0.04 0.03 -0.04 2.09 1.95 2diyA4 GLU 114 HB3 -0.01 0.06 -0.12 -0.04 1.99 1.88 2diyA4 GLU 114 HG2 -0.29 0.05 -0.06 -0.04 2.34 1.99 2diyA4 GLU 114 HG3 -0.11 0.01 0.02 -0.04 2.34 2.22 2diyA4 LEU 115 H -0.02 0.17 -0.81 -0.55 8.37 7.16 2diyA4 LEU 115 HA -0.13 0.01 0.35 -0.75 4.35 3.83 2diyA4 LEU 115 HB2 -0.33 0.14 0.10 -0.04 1.64 1.51 2diyA4 LEU 115 HB3 -0.12 0.13 0.14 -0.04 1.64 1.74 2diyA4 LEU 115 HG -0.13 0.01 -0.27 -0.04 1.64 1.21 2diyA4 LEU 115 HD13 -0.97 -0.02 -0.07 -0.04 0.93 -0.17 2diyA4 LEU 115 HD23 -0.26 -0.00 -0.08 -0.04 0.89 0.51 2diyA4 THR 116 H -0.04 0.35 -0.03 -0.55 8.28 8.02 2diyA4 THR 116 HA 0.02 0.02 0.31 -0.75 4.39 3.99 2diyA4 THR 116 HB -0.02 0.03 0.14 -0.04 4.32 4.44 2diyA4 THR 116 HG23 -0.00 0.00 -0.12 -0.04 1.22 1.05 2diyA4 LYS 117 H -0.03 0.47 -0.24 -0.55 8.42 8.06 2diyA4 LYS 117 HA -0.05 -0.01 0.29 -0.75 4.32 3.79 2diyA4 LYS 117 HB2 -0.06 0.12 0.06 -0.04 1.87 1.94 2diyA4 LYS 117 HB3 -0.09 0.00 -0.05 -0.04 1.79 1.61 2diyA4 LYS 117 HG2 -0.04 -0.01 -0.00 -0.04 1.46 1.36 2diyA4 LYS 117 HG3 -0.04 0.03 -0.07 -0.04 1.46 1.33 2diyA4 LYS 117 HD2 -0.06 0.02 -0.04 -0.04 1.69 1.57 2diyA4 LYS 117 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 2diyA4 LYS 117 HE2 -0.04 -0.04 -0.10 -0.04 2.99 2.78 2diyA4 LYS 117 HE3 -0.05 -0.01 -0.09 -0.04 2.99 2.80 2diyA4 LYS 118 H -0.09 0.40 -0.17 -0.55 8.42 8.01 2diyA4 LYS 118 HA -0.42 -0.02 0.37 -0.75 4.32 3.50 2diyA4 LYS 118 HB2 -0.00 0.16 0.17 -0.04 1.87 2.16 2diyA4 LYS 118 HB3 -0.55 -0.05 -0.07 -0.04 1.79 1.07 2diyA4 LYS 118 HG2 -0.27 -0.03 0.01 -0.04 1.46 1.13 2diyA4 LYS 118 HG3 -0.15 0.00 0.05 -0.04 1.46 1.33 2diyA4 LYS 118 HD2 0.06 0.04 -0.06 -0.04 1.69 1.69 2diyA4 LYS 118 HD3 -0.01 -0.08 -0.13 -0.04 1.68 1.41 2diyA4 LYS 118 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 2diyA4 LYS 118 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.89 2diyA4 VAL 119 H 0.08 0.60 -0.08 -0.55 8.24 8.29 2diyA4 VAL 119 HA 0.32 -0.04 0.27 -0.75 4.13 3.93 2diyA4 VAL 119 HB 0.13 0.05 0.12 -0.04 2.12 2.38 2diyA4 VAL 119 HG13 0.30 -0.00 -0.17 -0.04 0.97 1.05 2diyA4 VAL 119 HG23 0.29 -0.03 -0.16 -0.04 0.95 1.01 2diyA4 GLN 120 H 0.02 0.73 -0.06 -0.55 8.47 8.60 2diyA4 GLN 120 HA 0.03 -0.01 0.31 -0.75 4.36 3.93 2diyA4 GLN 120 HB2 -0.03 0.07 0.09 -0.04 2.15 2.23 2diyA4 GLN 120 HB3 -0.01 -0.05 -0.05 -0.04 2.02 1.87 2diyA4 GLN 120 HG2 0.03 -0.02 -0.03 -0.04 2.40 2.34 2diyA4 GLN 120 HG3 0.02 0.15 -0.01 -0.04 2.39 2.51 2diyA4 GLN 120 HE21 0.01 0.03 -0.06 -0.04 6.97 6.91 2diyA4 GLN 120 HE22 -0.00 -0.03 -0.06 -0.04 7.69 7.55 2diyA4 ARG 121 H -0.13 0.63 -0.05 -0.55 8.46 8.35 2diyA4 ARG 121 HA -0.10 -0.06 0.34 -0.75 4.34 3.77 2diyA4 ARG 121 HB2 -0.20 -0.03 0.11 -0.04 1.90 1.74 2diyA4 ARG 121 HB3 -0.50 0.09 0.22 -0.04 1.80 1.57 2diyA4 ARG 121 HG2 -0.21 0.05 -0.26 -0.04 1.67 1.21 2diyA4 ARG 121 HG3 -0.13 -0.05 0.00 -0.04 1.67 1.45 2diyA4 ARG 121 HD2 -0.22 -0.04 -0.03 -0.04 3.22 2.89 2diyA4 ARG 121 HD3 -0.40 -0.01 -0.02 -0.04 3.22 2.75 2diyA4 HIS 122 H -0.46 0.60 -0.05 -0.55 8.41 7.96 2diyA4 HIS 122 HA -0.05 -0.02 0.39 -0.75 4.63 4.20 2diyA4 HIS 122 HB2 -0.02 0.06 0.09 -0.04 3.26 3.35 2diyA4 HIS 122 HB3 -0.02 -0.04 -0.03 -0.04 3.20 3.07 2diyA4 HIS 122 HD2 -0.86 -0.07 -0.25 -0.04 6.97 5.75 2diyA4 HIS 122 HE1 -0.22 -0.01 -0.04 -0.04 7.75 7.44 2diyA4 ALA 123 H 0.09 0.70 -0.01 -0.55 8.40 8.63 2diyA4 ALA 123 HA 0.06 -0.06 0.30 -0.75 4.34 3.88 2diyA4 ALA 123 HB3 0.05 -0.02 0.01 -0.04 1.41 1.41 2diyA4 SER 124 H 0.02 0.38 -0.81 -0.55 8.46 7.50 2diyA4 SER 124 HA 0.01 -0.00 0.37 -0.75 4.49 4.11 2diyA4 SER 124 HB2 0.03 0.15 0.05 -0.04 3.95 4.13 2diyA4 SER 124 HB3 0.02 0.09 0.24 -0.04 3.93 4.24 2diyA4 SER 125 H 0.01 0.10 -0.08 -0.55 8.46 7.94 2diyA4 SER 125 HA 0.02 0.19 0.61 -0.75 4.49 4.55 2diyA4 SER 125 HB2 0.02 0.04 -0.06 -0.04 3.95 3.92 2diyA4 SER 125 HB3 0.01 -0.03 -0.09 -0.04 3.93 3.77 2diyA4 GLY 126 H 0.01 0.16 0.07 -0.55 8.43 8.12 2diyA4 GLY 126 HA2 0.00 0.24 0.94 -0.51 4.01 4.68 2diyA4 GLY 126 HA3 0.01 0.00 0.38 -0.51 4.01 3.88 2diyA4 PRO 127 HA 0.00 0.11 0.32 -0.51 4.44 4.36 2diyA4 PRO 127 HB2 -0.00 -0.02 0.01 -0.04 2.28 2.23 2diyA4 PRO 127 HB3 -0.00 0.02 0.02 -0.04 2.02 2.02 2diyA4 PRO 127 HG2 -0.00 -0.01 -0.06 -0.04 2.03 1.91 2diyA4 PRO 127 HG3 -0.01 0.05 -0.01 -0.04 2.03 2.02 2diyA4 PRO 127 HD2 -0.00 0.11 0.21 -0.04 3.68 3.96 2diyA4 PRO 127 HD3 -0.00 0.24 -0.18 -0.04 3.65 3.66 2diyA4 SER 128 H 0.00 -0.03 -0.88 -0.55 8.46 7.01 2diyA4 SER 128 HA -0.00 -0.06 0.26 -0.75 4.49 3.94 2diyA4 SER 128 HB2 0.00 0.08 0.01 -0.04 3.95 4.00 2diyA4 SER 128 HB3 0.00 -0.03 -0.13 -0.04 3.93 3.74 2diyA4 SER 129 H -0.00 0.06 0.12 -0.55 8.46 8.09 2diyA4 SER 129 HA -0.00 0.17 0.72 -0.75 4.49 4.62 2diyA4 SER 129 HB2 -0.00 0.07 0.12 -0.04 3.95 4.09 2diyA4 SER 129 HB3 -0.00 -0.06 0.23 -0.04 3.93 4.05 2diyA4 GLY 130 H 0.00 0.42 0.05 -0.55 8.43 8.35 2diyA4 GLY 130 HA2 -0.00 0.05 0.15 -0.51 4.01 3.70 2diyA4 GLY 130 HA3 0.00 0.11 0.28 -0.51 4.01 3.89