============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 17 1.000 1.695 -2.038 -10.019 -99.200 -91.000 TRP 28 1.040 1.218 5.745 -7.101 -99.200 -91.000 TRP6 28 1.020 -1.038 5.446 -6.479 -99.200 -91.000 PHE 32 1.000 2.150 -6.912 -4.219 -99.200 -91.000 TYR 33 0.840 -5.365 -6.820 1.450 -99.200 -91.000 TRP 36 1.040 -6.472 -16.169 1.368 -99.200 -91.000 TRP6 36 1.020 -4.125 -16.398 1.305 -99.200 -91.000 HIS 39 0.900 3.194 -12.192 10.911 -99.200 -91.000 TRP 47 1.040 -0.641 -0.074 3.567 -99.200 -91.000 TRP6 47 1.020 1.697 -0.117 3.255 -99.200 -91.000 TYR 79 0.840 6.748 -5.927 -9.415 -99.200 -91.000 PHE 84 1.000 0.508 -12.954 -0.483 -99.200 -91.000 PHE 90 1.000 6.556 -1.317 -7.232 -99.200 -91.000 TYR 99 0.840 9.182 -0.724 5.051 -99.200 -91.000 PHE 116 1.000 7.517 15.236 1.367 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5dA12 GLY 1 HA2 0.01 -0.12 0.20 -0.51 4.01 3.59 1x5dA12 GLY 1 HA3 0.01 -0.00 0.14 -0.51 4.01 3.65 1x5dA12 SER 2 H 0.01 0.02 0.09 -0.55 8.46 8.03 1x5dA12 SER 2 HA 0.01 0.24 0.92 -0.75 4.49 4.90 1x5dA12 SER 2 HB2 0.01 0.02 0.02 -0.04 3.95 3.96 1x5dA12 SER 2 HB3 0.01 -0.10 0.15 -0.04 3.93 3.94 1x5dA12 SER 3 H 0.01 0.04 0.17 -0.55 8.46 8.13 1x5dA12 SER 3 HA 0.01 0.17 0.88 -0.75 4.49 4.79 1x5dA12 SER 3 HB2 0.00 0.00 0.05 -0.04 3.95 3.97 1x5dA12 SER 3 HB3 0.00 -0.00 0.04 -0.04 3.93 3.93 1x5dA12 GLY 4 H 0.01 0.12 0.06 -0.55 8.43 8.07 1x5dA12 GLY 4 HA2 0.01 -0.04 0.36 -0.51 4.01 3.83 1x5dA12 GLY 4 HA3 0.01 0.15 0.67 -0.51 4.01 4.33 1x5dA12 SER 5 H 0.01 0.17 0.00 -0.55 8.46 8.09 1x5dA12 SER 5 HA 0.02 0.03 0.45 -0.75 4.49 4.23 1x5dA12 SER 5 HB2 0.01 0.26 -0.10 -0.04 3.95 4.09 1x5dA12 SER 5 HB3 0.01 -0.04 -0.10 -0.04 3.93 3.76 1x5dA12 SER 6 H 0.02 0.16 0.08 -0.55 8.46 8.17 1x5dA12 SER 6 HA 0.00 0.01 0.34 -0.75 4.49 4.09 1x5dA12 SER 6 HB2 0.04 0.09 0.04 -0.04 3.95 4.08 1x5dA12 SER 6 HB3 0.02 -0.02 -0.06 -0.04 3.93 3.83 1x5dA12 GLY 7 H 0.02 0.17 -0.34 -0.55 8.43 7.73 1x5dA12 GLY 7 HA2 -0.00 0.08 0.19 -0.51 4.01 3.77 1x5dA12 GLY 7 HA3 -0.01 0.09 0.91 -0.51 4.01 4.50 1x5dA12 ASP 8 H -0.02 0.13 0.10 -0.55 8.40 8.06 1x5dA12 ASP 8 HA -0.04 0.08 0.32 -0.75 4.63 4.23 1x5dA12 ASP 8 HB2 -0.07 0.04 0.07 -0.04 2.71 2.71 1x5dA12 ASP 8 HB3 -0.09 0.02 -0.10 -0.04 2.70 2.48 1x5dA12 VAL 9 H 0.01 -0.09 -0.46 -0.55 8.24 7.15 1x5dA12 VAL 9 HA 0.08 0.29 0.46 -0.75 4.13 4.21 1x5dA12 VAL 9 HB 0.09 -0.10 -0.13 -0.04 2.12 1.95 1x5dA12 VAL 9 HG13 0.23 0.01 -0.24 -0.04 0.97 0.93 1x5dA12 VAL 9 HG23 0.19 -0.00 -0.13 -0.04 0.95 0.97 1x5dA12 ILE 10 H 0.15 0.39 0.45 -0.55 8.25 8.69 1x5dA12 ILE 10 HA 0.10 0.19 0.90 -0.75 4.18 4.61 1x5dA12 ILE 10 HB 0.34 -0.08 0.04 -0.04 1.89 2.14 1x5dA12 ILE 10 HG12 0.09 0.03 -0.05 -0.04 1.49 1.51 1x5dA12 ILE 10 HG13 0.04 0.16 -0.05 -0.04 1.21 1.32 1x5dA12 ILE 10 HG23 0.25 0.02 -0.18 -0.04 0.93 0.98 1x5dA12 ILE 10 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.74 1x5dA12 GLU 11 H 0.08 0.23 0.15 -0.55 8.60 8.50 1x5dA12 GLU 11 HA 0.06 0.13 0.79 -0.75 4.29 4.52 1x5dA12 GLU 11 HB2 0.05 -0.03 0.08 -0.04 2.09 2.16 1x5dA12 GLU 11 HB3 0.04 0.04 0.16 -0.04 1.99 2.19 1x5dA12 GLU 11 HG2 0.02 -0.01 -0.15 -0.04 2.34 2.16 1x5dA12 GLU 11 HG3 0.03 0.00 0.04 -0.04 2.34 2.38 1x5dA12 LEU 12 H 0.01 0.41 0.32 -0.55 8.37 8.57 1x5dA12 LEU 12 HA -0.03 0.18 0.88 -0.75 4.35 4.63 1x5dA12 LEU 12 HB2 -0.03 0.02 -0.02 -0.04 1.64 1.57 1x5dA12 LEU 12 HB3 -0.08 -0.10 -0.00 -0.04 1.64 1.42 1x5dA12 LEU 12 HG 0.04 0.03 -0.37 -0.04 1.64 1.30 1x5dA12 LEU 12 HD13 -0.29 0.01 -0.15 -0.04 0.93 0.46 1x5dA12 LEU 12 HD23 -0.31 0.02 -0.22 -0.04 0.89 0.34 1x5dA12 THR 13 H -0.02 0.06 0.13 -0.55 8.28 7.91 1x5dA12 THR 13 HA -0.01 0.30 0.92 -0.75 4.39 4.84 1x5dA12 THR 13 HB -0.01 -0.09 0.23 -0.04 4.32 4.41 1x5dA12 THR 13 HG23 -0.01 0.10 -0.08 -0.04 1.22 1.19 1x5dA12 ASP 14 H -0.01 0.26 0.17 -0.55 8.40 8.27 1x5dA12 ASP 14 HA -0.05 0.16 0.54 -0.75 4.63 4.52 1x5dA12 ASP 14 HB2 -0.04 0.07 0.20 -0.04 2.71 2.90 1x5dA12 ASP 14 HB3 -0.04 -0.14 0.17 -0.04 2.70 2.65 1x5dA12 ASP 15 H -0.00 -0.14 -0.44 -0.55 8.40 7.26 1x5dA12 ASP 15 HA -0.01 0.32 0.94 -0.75 4.63 5.14 1x5dA12 ASP 15 HB2 -0.01 -0.07 0.09 -0.04 2.71 2.68 1x5dA12 ASP 15 HB3 -0.01 0.11 0.00 -0.04 2.70 2.76 1x5dA12 SER 16 H -0.01 0.01 0.07 -0.55 8.46 7.98 1x5dA12 SER 16 HA -0.05 0.17 0.46 -0.75 4.49 4.32 1x5dA12 SER 16 HB2 -0.07 0.16 0.06 -0.04 3.95 4.06 1x5dA12 SER 16 HB3 -0.03 0.01 0.13 -0.04 3.93 4.00 1x5dA12 PHE 17 H 0.07 0.07 -0.39 -0.55 8.34 7.54 1x5dA12 PHE 17 HA -0.29 0.07 0.26 -0.75 4.62 3.92 1x5dA12 PHE 17 HB2 -0.14 0.15 0.05 -0.04 3.15 3.17 1x5dA12 PHE 17 HB3 -0.11 -0.07 -0.09 -0.04 3.06 2.75 1x5dA12 PHE 17 HD2 -0.16 -0.01 -0.41 -0.04 7.28 6.66 1x5dA12 PHE 17 HE2 -0.24 0.03 -0.12 -0.04 7.38 7.01 1x5dA12 PHE 17 HZ -0.87 0.07 -0.09 -0.04 7.32 6.39 1x5dA12 ASP 18 H 0.12 0.22 -0.59 -0.55 8.40 7.60 1x5dA12 ASP 18 HA -0.04 0.07 0.67 -0.75 4.63 4.58 1x5dA12 ASP 18 HB2 0.02 0.04 -0.02 -0.04 2.71 2.72 1x5dA12 ASP 18 HB3 0.14 0.04 0.02 -0.04 2.70 2.86 1x5dA12 LYS 19 H -0.07 0.14 -0.04 -0.55 8.42 7.90 1x5dA12 LYS 19 HA -0.07 0.08 0.42 -0.75 4.32 3.99 1x5dA12 LYS 19 HB2 -0.08 -0.02 0.07 -0.04 1.87 1.80 1x5dA12 LYS 19 HB3 -0.05 0.05 0.12 -0.04 1.79 1.87 1x5dA12 LYS 19 HG2 -0.03 0.01 0.02 -0.04 1.46 1.41 1x5dA12 LYS 19 HG3 -0.03 0.07 0.09 -0.04 1.46 1.55 1x5dA12 LYS 19 HD2 -0.02 0.05 0.01 -0.04 1.69 1.68 1x5dA12 LYS 19 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 1x5dA12 LYS 19 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.84 1x5dA12 LYS 19 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.92 1x5dA12 ASN 20 H -0.33 0.18 -0.69 -0.55 8.53 7.14 1x5dA12 ASN 20 HA -0.29 0.21 0.73 -0.75 4.76 4.66 1x5dA12 ASN 20 HB2 -0.67 -0.02 -0.11 -0.04 2.88 2.04 1x5dA12 ASN 20 HB3 -1.28 0.02 -0.11 -0.04 2.79 1.38 1x5dA12 ASN 20 HD21 -0.05 -0.03 -0.08 -0.04 7.03 6.84 1x5dA12 ASN 20 HD22 -0.07 0.07 -0.04 -0.04 7.74 7.66 1x5dA12 VAL 21 H -0.62 0.02 -0.20 -0.55 8.24 6.89 1x5dA12 VAL 21 HA -0.98 0.26 0.85 -0.75 4.13 3.50 1x5dA12 VAL 21 HB -0.74 -0.07 0.29 -0.04 2.12 1.56 1x5dA12 VAL 21 HG13 -0.21 0.01 -0.07 -0.04 0.97 0.66 1x5dA12 VAL 21 HG23 -1.30 -0.02 -0.07 -0.04 0.95 -0.47 1x5dA12 LEU 22 H -0.24 0.07 0.29 -0.55 8.37 7.94 1x5dA12 LEU 22 HA -0.01 0.08 0.41 -0.75 4.35 4.08 1x5dA12 LEU 22 HB2 -0.03 0.06 0.09 -0.04 1.64 1.72 1x5dA12 LEU 22 HB3 0.01 -0.00 0.05 -0.04 1.64 1.66 1x5dA12 LEU 22 HG -0.01 -0.08 0.20 -0.04 1.64 1.71 1x5dA12 LEU 22 HD13 0.07 -0.02 0.01 -0.04 0.93 0.95 1x5dA12 LEU 22 HD23 0.09 0.02 -0.01 -0.04 0.89 0.95 1x5dA12 ASP 23 H -0.11 0.45 -0.20 -0.55 8.40 7.99 1x5dA12 ASP 23 HA -0.01 0.06 0.43 -0.75 4.63 4.36 1x5dA12 ASP 23 HB2 -0.07 -0.03 0.01 -0.04 2.71 2.57 1x5dA12 ASP 23 HB3 -0.02 0.03 0.10 -0.04 2.70 2.76 1x5dA12 SER 24 H -0.02 0.37 -1.13 -0.55 8.46 7.13 1x5dA12 SER 24 HA 0.09 0.07 0.86 -0.75 4.49 4.76 1x5dA12 SER 24 HB2 0.13 0.00 -0.25 -0.04 3.95 3.79 1x5dA12 SER 24 HB3 0.40 0.10 0.11 -0.04 3.93 4.50 1x5dA12 GLU 25 H 0.09 0.15 0.04 -0.55 8.60 8.33 1x5dA12 GLU 25 HA 0.08 0.13 0.57 -0.75 4.29 4.32 1x5dA12 GLU 25 HB2 0.05 -0.01 0.14 -0.04 2.09 2.23 1x5dA12 GLU 25 HB3 0.04 0.01 0.21 -0.04 1.99 2.21 1x5dA12 GLU 25 HG2 0.04 0.01 -0.02 -0.04 2.34 2.34 1x5dA12 GLU 25 HG3 0.04 0.00 -0.05 -0.04 2.34 2.30 1x5dA12 ASP 26 H 0.21 0.39 -0.84 -0.55 8.40 7.62 1x5dA12 ASP 26 HA 0.04 0.15 0.91 -0.75 4.63 4.98 1x5dA12 ASP 26 HB2 0.08 -0.05 -0.04 -0.04 2.71 2.67 1x5dA12 ASP 26 HB3 -0.15 0.26 0.11 -0.04 2.70 2.88 1x5dA12 VAL 27 H -0.02 0.16 0.11 -0.55 8.24 7.93 1x5dA12 VAL 27 HA 0.12 0.18 0.61 -0.75 4.13 4.29 1x5dA12 VAL 27 HB -0.03 -0.07 0.14 -0.04 2.12 2.12 1x5dA12 VAL 27 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 1x5dA12 VAL 27 HG23 0.04 -0.00 -0.02 -0.04 0.95 0.92 1x5dA12 TRP 28 H 0.30 0.39 0.33 -0.55 7.97 8.45 1x5dA12 TRP 28 HA 0.01 0.29 1.03 -0.75 4.62 5.20 1x5dA12 TRP 28 HB2 -0.07 0.02 0.19 -0.04 3.23 3.32 1x5dA12 TRP 28 HB3 -0.12 -0.11 -0.06 -0.04 3.23 2.89 1x5dA12 TRP 28 HD1 -0.04 0.34 0.00 -0.04 7.22 7.48 1x5dA12 TRP 28 HE1 -0.04 -0.05 0.04 -0.04 10.20 10.11 1x5dA12 TRP 28 HE3 -0.07 -0.08 -0.19 -0.04 7.59 7.20 1x5dA12 TRP 28 HZ2 -0.04 0.01 -0.02 -0.04 7.44 7.35 1x5dA12 TRP 28 HZ3 -0.04 -0.09 -0.18 -0.04 7.13 6.78 1x5dA12 TRP 28 HH2 -0.04 -0.04 -0.09 -0.04 7.19 6.98 1x5dA12 MET 29 H 0.12 0.75 0.30 -0.55 8.47 9.10 1x5dA12 MET 29 HA 0.28 0.13 0.79 -0.75 4.52 4.97 1x5dA12 MET 29 HB2 0.13 0.08 0.20 -0.04 2.15 2.53 1x5dA12 MET 29 HB3 0.60 -0.05 -0.01 -0.04 2.03 2.54 1x5dA12 MET 29 HG2 0.14 -0.01 -0.11 -0.04 2.63 2.61 1x5dA12 MET 29 HG3 0.04 0.04 -0.15 -0.04 2.56 2.45 1x5dA12 MET 29 HE3 -0.19 -0.00 -0.10 -0.04 2.10 1.77 1x5dA12 VAL 30 H 0.33 0.56 0.32 -0.55 8.24 8.90 1x5dA12 VAL 30 HA 0.00 0.13 0.69 -0.75 4.13 4.21 1x5dA12 VAL 30 HB 0.28 0.08 0.17 -0.04 2.12 2.61 1x5dA12 VAL 30 HG13 -0.62 -0.04 -0.23 -0.04 0.97 0.04 1x5dA12 VAL 30 HG23 -0.07 0.02 -0.14 -0.04 0.95 0.72 1x5dA12 GLU 31 H -0.33 0.46 0.27 -0.55 8.60 8.45 1x5dA12 GLU 31 HA -0.32 0.40 1.10 -0.75 4.29 4.72 1x5dA12 GLU 31 HB2 -2.10 0.02 -0.11 -0.04 2.09 -0.13 1x5dA12 GLU 31 HB3 -1.45 -0.01 0.16 -0.04 1.99 0.65 1x5dA12 GLU 31 HG2 -0.53 -0.06 -0.33 -0.04 2.34 1.37 1x5dA12 GLU 31 HG3 -0.53 -0.00 -0.26 -0.04 2.34 1.51 1x5dA12 PHE 32 H 0.13 0.70 0.27 -0.55 8.34 8.89 1x5dA12 PHE 32 HA -0.31 0.18 0.76 -0.75 4.62 4.49 1x5dA12 PHE 32 HB2 -0.09 -0.01 0.17 -0.04 3.15 3.17 1x5dA12 PHE 32 HB3 -0.45 -0.06 0.06 -0.04 3.06 2.57 1x5dA12 PHE 32 HD2 -0.09 0.13 0.03 -0.04 7.28 7.30 1x5dA12 PHE 32 HE2 0.02 -0.02 -0.14 -0.04 7.38 7.21 1x5dA12 PHE 32 HZ 0.06 0.03 -0.17 -0.04 7.32 7.19 1x5dA12 TYR 33 H -0.55 0.50 0.46 -0.55 8.29 8.15 1x5dA12 TYR 33 HA -0.19 0.13 0.93 -0.75 4.56 4.68 1x5dA12 TYR 33 HB2 -0.17 -0.01 0.04 -0.04 3.06 2.87 1x5dA12 TYR 33 HB3 -0.24 0.08 -0.14 -0.04 2.98 2.64 1x5dA12 TYR 33 HD2 -0.25 0.05 -0.30 -0.04 7.15 6.60 1x5dA12 TYR 33 HE2 -0.13 -0.01 -0.16 -0.04 6.85 6.51 1x5dA12 ALA 34 H -0.05 0.21 0.14 -0.55 8.40 8.15 1x5dA12 ALA 34 HA -0.72 0.21 1.00 -0.75 4.34 4.09 1x5dA12 ALA 34 HB3 -1.19 0.01 -0.02 -0.04 1.41 0.17 1x5dA12 PRO 35 HA -0.03 0.12 0.41 -0.51 4.44 4.44 1x5dA12 PRO 35 HB2 0.04 0.08 0.06 -0.04 2.28 2.43 1x5dA12 PRO 35 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 1x5dA12 PRO 35 HG2 -0.10 0.08 0.00 -0.04 2.03 1.97 1x5dA12 PRO 35 HG3 -0.04 0.05 0.06 -0.04 2.03 2.06 1x5dA12 PRO 35 HD2 -0.92 0.09 0.23 -0.04 3.68 3.05 1x5dA12 PRO 35 HD3 -0.34 0.15 0.17 -0.04 3.65 3.59 1x5dA12 TRP 36 H -0.94 -0.02 -0.66 -0.55 7.97 5.81 1x5dA12 TRP 36 HA 0.06 0.26 0.82 -0.75 4.62 5.00 1x5dA12 TRP 36 HB2 0.06 0.02 0.18 -0.04 3.23 3.45 1x5dA12 TRP 36 HB3 0.05 0.07 -0.02 -0.04 3.23 3.29 1x5dA12 TRP 36 HD1 0.05 0.05 -0.09 -0.04 7.22 7.19 1x5dA12 TRP 36 HE1 0.05 0.02 -0.01 -0.04 10.20 10.23 1x5dA12 TRP 36 HE3 0.09 0.01 -0.38 -0.04 7.59 7.27 1x5dA12 TRP 36 HZ2 0.18 0.04 -0.06 -0.04 7.44 7.55 1x5dA12 TRP 36 HZ3 0.10 0.02 -0.09 -0.04 7.13 7.12 1x5dA12 TRP 36 HH2 0.27 0.05 -0.08 -0.04 7.19 7.38 1x5dA12 CYS 37 H -0.03 0.40 -0.22 -0.55 8.50 8.10 1x5dA12 CYS 37 HA 0.27 0.21 0.96 -0.75 4.58 5.27 1x5dA12 CYS 37 HB2 0.03 0.00 -0.09 -0.04 2.97 2.87 1x5dA12 CYS 37 HB3 0.02 -0.04 0.15 -0.04 2.97 3.06 1x5dA12 GLY 38 H 0.15 0.27 0.10 -0.55 8.43 8.40 1x5dA12 GLY 38 HA2 0.07 0.12 0.43 -0.51 4.01 4.12 1x5dA12 GLY 38 HA3 0.10 0.13 0.38 -0.51 4.01 4.10 1x5dA12 HIS 39 H 0.19 0.17 0.06 -0.55 8.41 8.29 1x5dA12 HIS 39 HA 0.04 0.07 0.33 -0.75 4.63 4.31 1x5dA12 HIS 39 HB2 0.05 -0.01 0.14 -0.04 3.26 3.40 1x5dA12 HIS 39 HB3 0.06 0.10 -0.03 -0.04 3.20 3.29 1x5dA12 HIS 39 HD2 0.03 -0.03 0.06 -0.04 6.97 6.99 1x5dA12 HIS 39 HE1 0.04 0.03 0.01 -0.04 7.75 7.79 1x5dA12 CYS 40 H 0.11 -0.04 -1.16 -0.55 8.50 6.87 1x5dA12 CYS 40 HA 0.03 0.14 0.67 -0.75 4.58 4.66 1x5dA12 CYS 40 HB2 0.10 -0.02 -0.04 -0.04 2.97 2.97 1x5dA12 CYS 40 HB3 0.02 0.20 0.12 -0.04 2.97 3.28 1x5dA12 LYS 41 H 0.02 0.54 0.32 -0.55 8.42 8.74 1x5dA12 LYS 41 HA -0.06 -0.02 0.45 -0.75 4.32 3.93 1x5dA12 LYS 41 HB2 -0.01 -0.02 0.12 -0.04 1.87 1.91 1x5dA12 LYS 41 HB3 0.01 0.07 0.22 -0.04 1.79 2.05 1x5dA12 LYS 41 HG2 0.02 0.11 0.09 -0.04 1.46 1.64 1x5dA12 LYS 41 HG3 -0.00 -0.00 -0.38 -0.04 1.46 1.03 1x5dA12 LYS 41 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.66 1x5dA12 LYS 41 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.61 1x5dA12 LYS 41 HE2 0.01 0.00 -0.06 -0.04 2.99 2.90 1x5dA12 LYS 41 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 1x5dA12 ASN 42 H -0.02 0.41 -0.40 -0.55 8.53 7.98 1x5dA12 ASN 42 HA -0.02 0.05 0.41 -0.75 4.76 4.45 1x5dA12 ASN 42 HB2 -0.09 0.16 -0.01 -0.04 2.88 2.90 1x5dA12 ASN 42 HB3 -0.04 -0.03 0.05 -0.04 2.79 2.72 1x5dA12 ASN 42 HD21 -0.05 0.04 -0.09 -0.04 7.03 6.88 1x5dA12 ASN 42 HD22 0.02 -0.05 -0.12 -0.04 7.74 7.56 1x5dA12 LEU 43 H -0.03 0.47 -0.41 -0.55 8.37 7.85 1x5dA12 LEU 43 HA 0.03 0.07 0.71 -0.75 4.35 4.40 1x5dA12 LEU 43 HB2 0.01 0.04 0.13 -0.04 1.64 1.79 1x5dA12 LEU 43 HB3 -0.01 0.19 0.25 -0.04 1.64 2.03 1x5dA12 LEU 43 HG 0.07 -0.09 -0.35 -0.04 1.64 1.23 1x5dA12 LEU 43 HD13 0.21 -0.03 0.00 -0.04 0.93 1.07 1x5dA12 LEU 43 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.73 1x5dA12 GLU 44 H -0.06 0.39 -0.04 -0.55 8.60 8.35 1x5dA12 GLU 44 HA -0.13 -0.03 0.32 -0.75 4.29 3.70 1x5dA12 GLU 44 HB2 -0.22 -0.08 0.11 -0.04 2.09 1.86 1x5dA12 GLU 44 HB3 -0.09 0.40 0.24 -0.04 1.99 2.50 1x5dA12 GLU 44 HG2 -0.10 0.00 -0.01 -0.04 2.34 2.20 1x5dA12 GLU 44 HG3 -0.06 0.03 -0.30 -0.04 2.34 1.97 1x5dA12 PRO 45 HA -0.00 0.04 0.47 -0.51 4.44 4.45 1x5dA12 PRO 45 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.21 1x5dA12 PRO 45 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1x5dA12 PRO 45 HG2 -0.00 0.14 0.02 -0.04 2.03 2.15 1x5dA12 PRO 45 HG3 -0.01 0.04 0.04 -0.04 2.03 2.07 1x5dA12 PRO 45 HD2 -0.02 0.04 -0.67 -0.04 3.68 2.99 1x5dA12 PRO 45 HD3 -0.03 0.16 0.10 -0.04 3.65 3.83 1x5dA12 GLU 46 H 0.03 0.31 -0.22 -0.55 8.60 8.17 1x5dA12 GLU 46 HA 0.02 -0.05 0.48 -0.75 4.29 3.99 1x5dA12 GLU 46 HB2 0.09 0.18 0.30 -0.04 2.09 2.61 1x5dA12 GLU 46 HB3 0.07 -0.28 0.25 -0.04 1.99 1.99 1x5dA12 GLU 46 HG2 0.02 0.43 0.29 -0.04 2.34 3.04 1x5dA12 GLU 46 HG3 0.02 -0.02 0.13 -0.04 2.34 2.43 1x5dA12 TRP 47 H 0.20 0.72 -0.29 -0.55 7.97 8.05 1x5dA12 TRP 47 HA -0.04 0.03 0.48 -0.75 4.62 4.34 1x5dA12 TRP 47 HB2 -0.03 0.01 -0.06 -0.04 3.23 3.10 1x5dA12 TRP 47 HB3 -0.06 0.11 0.01 -0.04 3.23 3.25 1x5dA12 TRP 47 HD1 -0.04 -0.02 -0.29 -0.04 7.22 6.83 1x5dA12 TRP 47 HE1 -0.02 0.04 -0.31 -0.04 10.20 9.87 1x5dA12 TRP 47 HE3 -0.03 0.00 -0.17 -0.04 7.59 7.35 1x5dA12 TRP 47 HZ2 -0.03 0.23 -0.06 -0.04 7.44 7.54 1x5dA12 TRP 47 HZ3 -0.14 -0.00 -0.15 -0.04 7.13 6.80 1x5dA12 TRP 47 HH2 -0.10 -0.01 -0.20 -0.04 7.19 6.84 1x5dA12 ALA 48 H 0.13 0.47 -0.03 -0.55 8.40 8.43 1x5dA12 ALA 48 HA 0.01 -0.01 0.32 -0.75 4.34 3.91 1x5dA12 ALA 48 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 1x5dA12 ALA 49 H -0.04 0.51 -0.09 -0.55 8.40 8.23 1x5dA12 ALA 49 HA -0.08 0.04 0.37 -0.75 4.34 3.92 1x5dA12 ALA 49 HB3 -0.06 0.03 0.08 -0.04 1.41 1.42 1x5dA12 ALA 50 H -0.16 0.29 -0.27 -0.55 8.40 7.71 1x5dA12 ALA 50 HA -0.20 0.01 0.33 -0.75 4.34 3.73 1x5dA12 ALA 50 HB3 -0.42 0.08 0.09 -0.04 1.41 1.13 1x5dA12 ALA 51 H -0.45 0.60 -0.21 -0.55 8.40 7.80 1x5dA12 ALA 51 HA -0.36 -0.00 0.33 -0.75 4.34 3.55 1x5dA12 ALA 51 HB3 -0.25 0.07 0.01 -0.04 1.41 1.20 1x5dA12 SER 52 H -0.17 0.44 -0.28 -0.55 8.46 7.91 1x5dA12 SER 52 HA -0.12 0.05 0.56 -0.75 4.49 4.23 1x5dA12 SER 52 HB2 -0.09 -0.01 0.17 -0.04 3.95 3.98 1x5dA12 SER 52 HB3 -0.09 0.04 0.10 -0.04 3.93 3.93 1x5dA12 GLU 53 H -0.15 0.57 0.05 -0.55 8.60 8.53 1x5dA12 GLU 53 HA -0.11 0.06 0.52 -0.75 4.29 4.00 1x5dA12 GLU 53 HB2 -0.10 -0.05 0.03 -0.04 2.09 1.93 1x5dA12 GLU 53 HB3 -0.13 0.03 0.07 -0.04 1.99 1.91 1x5dA12 GLU 53 HG2 -0.11 0.01 -0.12 -0.04 2.34 2.07 1x5dA12 GLU 53 HG3 -0.10 -0.01 0.13 -0.04 2.34 2.32 1x5dA12 VAL 54 H -0.19 0.46 -0.37 -0.55 8.24 7.58 1x5dA12 VAL 54 HA -0.19 0.09 0.70 -0.75 4.13 3.99 1x5dA12 VAL 54 HB -0.26 0.07 0.03 -0.04 2.12 1.92 1x5dA12 VAL 54 HG13 -0.20 0.06 -0.15 -0.04 0.97 0.63 1x5dA12 VAL 54 HG23 -0.26 -0.05 -0.21 -0.04 0.95 0.39 1x5dA12 LYS 55 H -0.18 0.57 0.07 -0.55 8.42 8.33 1x5dA12 LYS 55 HA -0.18 0.07 0.41 -0.75 4.32 3.87 1x5dA12 LYS 55 HB2 -0.14 -0.01 0.08 -0.04 1.87 1.76 1x5dA12 LYS 55 HB3 -0.16 0.15 0.22 -0.04 1.79 1.96 1x5dA12 LYS 55 HG2 -0.13 0.06 0.25 -0.04 1.46 1.60 1x5dA12 LYS 55 HG3 -0.11 -0.01 -0.32 -0.04 1.46 0.98 1x5dA12 LYS 55 HD2 -0.10 0.02 -0.01 -0.04 1.69 1.57 1x5dA12 LYS 55 HD3 -0.10 -0.04 0.01 -0.04 1.68 1.50 1x5dA12 LYS 55 HE2 -0.07 0.00 -0.07 -0.04 2.99 2.81 1x5dA12 LYS 55 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.84 1x5dA12 GLU 56 H -0.14 0.32 -0.29 -0.55 8.60 7.94 1x5dA12 GLU 56 HA -0.11 0.08 0.43 -0.75 4.29 3.94 1x5dA12 GLU 56 HB2 -0.09 -0.04 0.06 -0.04 2.09 1.98 1x5dA12 GLU 56 HB3 -0.10 0.23 0.17 -0.04 1.99 2.24 1x5dA12 GLU 56 HG2 -0.12 0.02 0.01 -0.04 2.34 2.21 1x5dA12 GLU 56 HG3 -0.11 0.03 -0.38 -0.04 2.34 1.84 1x5dA12 GLN 57 H -0.19 0.15 -0.47 -0.55 8.47 7.41 1x5dA12 GLN 57 HA -0.20 0.12 0.61 -0.75 4.36 4.14 1x5dA12 GLN 57 HB2 -0.22 0.08 0.16 -0.04 2.15 2.12 1x5dA12 GLN 57 HB3 -0.23 -0.02 0.01 -0.04 2.02 1.73 1x5dA12 GLN 57 HG2 -0.12 -0.04 0.00 -0.04 2.40 2.20 1x5dA12 GLN 57 HG3 -0.13 0.10 0.06 -0.04 2.39 2.38 1x5dA12 GLN 57 HE21 -0.06 -0.05 -0.01 -0.04 6.97 6.81 1x5dA12 GLN 57 HE22 -0.08 -0.01 0.00 -0.04 7.69 7.56 1x5dA12 THR 58 H -0.34 0.64 -0.02 -0.55 8.28 8.01 1x5dA12 THR 58 HA -1.99 0.17 0.50 -0.75 4.39 2.31 1x5dA12 THR 58 HB -0.07 -0.14 0.23 -0.04 4.32 4.30 1x5dA12 THR 58 HG23 -0.26 0.04 0.01 -0.04 1.22 0.97 1x5dA12 LYS 59 H -0.28 0.12 -1.22 -0.55 8.42 6.49 1x5dA12 LYS 59 HA -0.10 0.07 0.23 -0.75 4.32 3.77 1x5dA12 LYS 59 HB2 0.08 0.13 -0.09 -0.04 1.87 1.95 1x5dA12 LYS 59 HB3 0.00 -0.05 0.19 -0.04 1.79 1.89 1x5dA12 LYS 59 HG2 -0.12 0.14 -0.17 -0.04 1.46 1.27 1x5dA12 LYS 59 HG3 0.10 0.02 -0.08 -0.04 1.46 1.46 1x5dA12 LYS 59 HD2 -0.04 0.01 0.05 -0.04 1.69 1.66 1x5dA12 LYS 59 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.62 1x5dA12 LYS 59 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 1x5dA12 LYS 59 HE3 -0.00 -0.06 0.02 -0.04 2.99 2.91 1x5dA12 GLY 60 H -0.15 0.22 -0.42 -0.55 8.43 7.54 1x5dA12 GLY 60 HA2 -0.13 -0.08 0.25 -0.51 4.01 3.55 1x5dA12 GLY 60 HA3 -0.08 0.12 0.60 -0.51 4.01 4.14 1x5dA12 LYS 61 H -0.01 0.61 -0.50 -0.55 8.42 7.96 1x5dA12 LYS 61 HA -0.01 0.01 0.34 -0.75 4.32 3.91 1x5dA12 LYS 61 HB2 0.20 0.05 0.16 -0.04 1.87 2.24 1x5dA12 LYS 61 HB3 0.33 0.01 0.27 -0.04 1.79 2.36 1x5dA12 LYS 61 HG2 0.13 0.02 0.11 -0.04 1.46 1.67 1x5dA12 LYS 61 HG3 0.10 -0.08 -0.18 -0.04 1.46 1.25 1x5dA12 LYS 61 HD2 -0.00 -0.07 0.09 -0.04 1.69 1.66 1x5dA12 LYS 61 HD3 0.02 0.06 0.07 -0.04 1.68 1.79 1x5dA12 LYS 61 HE2 -0.03 -0.04 0.05 -0.04 2.99 2.93 1x5dA12 LYS 61 HE3 0.01 -0.20 0.08 -0.04 2.99 2.84 1x5dA12 VAL 62 H -0.03 0.09 -0.06 -0.55 8.24 7.69 1x5dA12 VAL 62 HA -0.14 0.13 0.68 -0.75 4.13 4.04 1x5dA12 VAL 62 HB -0.11 -0.04 0.05 -0.04 2.12 1.98 1x5dA12 VAL 62 HG13 -0.10 -0.01 -0.14 -0.04 0.97 0.69 1x5dA12 VAL 62 HG23 0.08 0.04 0.06 -0.04 0.95 1.09 1x5dA12 LYS 63 H -0.43 0.66 0.36 -0.55 8.42 8.47 1x5dA12 LYS 63 HA -0.32 0.12 0.84 -0.75 4.32 4.21 1x5dA12 LYS 63 HB2 -1.42 0.01 0.09 -0.04 1.87 0.51 1x5dA12 LYS 63 HB3 -0.68 -0.06 0.01 -0.04 1.79 1.02 1x5dA12 LYS 63 HG2 -0.37 -0.05 -0.03 -0.04 1.46 0.96 1x5dA12 LYS 63 HG3 -0.43 0.25 -0.21 -0.04 1.46 1.03 1x5dA12 LYS 63 HD2 -0.34 0.06 -0.00 -0.04 1.69 1.36 1x5dA12 LYS 63 HD3 -1.24 -0.02 -0.02 -0.04 1.68 0.36 1x5dA12 LYS 63 HE2 -0.78 -0.08 -0.05 -0.04 2.99 2.05 1x5dA12 LYS 63 HE3 -0.26 -0.01 -0.02 -0.04 2.99 2.66 1x5dA12 LEU 64 H -0.21 0.24 0.17 -0.55 8.37 8.02 1x5dA12 LEU 64 HA 0.09 0.13 1.06 -0.75 4.35 4.87 1x5dA12 LEU 64 HB2 -0.29 -0.03 0.14 -0.04 1.64 1.42 1x5dA12 LEU 64 HB3 -0.20 -0.00 -0.04 -0.04 1.64 1.36 1x5dA12 LEU 64 HG -0.37 0.03 -0.04 -0.04 1.64 1.22 1x5dA12 LEU 64 HD13 -0.31 -0.01 -0.31 -0.04 0.93 0.25 1x5dA12 LEU 64 HD23 -1.54 -0.02 -0.16 -0.04 0.89 -0.87 1x5dA12 ALA 65 H 0.36 0.66 0.31 -0.55 8.40 9.19 1x5dA12 ALA 65 HA 0.25 -0.05 1.11 -0.75 4.34 4.89 1x5dA12 ALA 65 HB3 0.36 0.01 -0.05 -0.04 1.41 1.69 1x5dA12 ALA 66 H 0.12 0.64 0.34 -0.55 8.40 8.95 1x5dA12 ALA 66 HA -0.16 0.17 1.04 -0.75 4.34 4.64 1x5dA12 ALA 66 HB3 0.14 -0.00 -0.02 -0.04 1.41 1.48 1x5dA12 VAL 67 H -0.30 0.48 0.22 -0.55 8.24 8.09 1x5dA12 VAL 67 HA -0.17 0.20 0.88 -0.75 4.13 4.29 1x5dA12 VAL 67 HB -0.58 -0.02 -0.09 -0.04 2.12 1.39 1x5dA12 VAL 67 HG13 -0.07 -0.00 -0.18 -0.04 0.97 0.68 1x5dA12 VAL 67 HG23 -0.16 0.04 -0.31 -0.04 0.95 0.48 1x5dA12 ASP 68 H -0.23 0.23 0.15 -0.55 8.40 8.00 1x5dA12 ASP 68 HA -0.75 0.34 0.95 -0.75 4.63 4.42 1x5dA12 ASP 68 HB2 -0.17 -0.02 0.29 -0.04 2.71 2.77 1x5dA12 ASP 68 HB3 -0.26 -0.02 0.18 -0.04 2.70 2.56 1x5dA12 ALA 69 H -0.49 0.41 0.22 -0.55 8.40 8.00 1x5dA12 ALA 69 HA -0.04 0.12 0.37 -0.75 4.34 4.04 1x5dA12 ALA 69 HB3 -0.46 0.03 0.05 -0.04 1.41 0.99 1x5dA12 THR 70 H -0.18 -0.06 -0.76 -0.55 8.28 6.73 1x5dA12 THR 70 HA 0.22 0.13 0.39 -0.75 4.39 4.38 1x5dA12 THR 70 HB 0.27 0.06 0.04 -0.04 4.32 4.64 1x5dA12 THR 70 HG23 0.23 -0.00 0.04 -0.04 1.22 1.45 1x5dA12 VAL 71 H -0.04 0.42 -0.01 -0.55 8.24 8.06 1x5dA12 VAL 71 HA 0.02 0.23 0.88 -0.75 4.13 4.51 1x5dA12 VAL 71 HB -0.00 -0.02 0.03 -0.04 2.12 2.10 1x5dA12 VAL 71 HG13 -0.04 -0.00 0.06 -0.04 0.97 0.94 1x5dA12 VAL 71 HG23 0.00 -0.00 0.05 -0.04 0.95 0.96 1x5dA12 ASN 72 H -0.03 0.58 0.14 -0.55 8.53 8.67 1x5dA12 ASN 72 HA -0.01 -0.02 0.64 -0.75 4.76 4.61 1x5dA12 ASN 72 HB2 -0.01 0.06 -0.12 -0.04 2.88 2.77 1x5dA12 ASN 72 HB3 0.04 -0.11 -0.08 -0.04 2.79 2.60 1x5dA12 ASN 72 HD21 -0.05 0.04 0.06 -0.04 7.03 7.03 1x5dA12 ASN 72 HD22 -0.03 0.08 0.08 -0.04 7.74 7.83 1x5dA12 GLN 73 H -0.01 0.12 0.28 -0.55 8.47 8.31 1x5dA12 GLN 73 HA 0.01 0.26 0.90 -0.75 4.36 4.77 1x5dA12 GLN 73 HB2 -0.00 -0.02 0.10 -0.04 2.15 2.18 1x5dA12 GLN 73 HB3 0.00 0.04 -0.00 -0.04 2.02 2.01 1x5dA12 GLN 73 HG2 0.02 0.02 -0.49 -0.04 2.40 1.90 1x5dA12 GLN 73 HG3 0.01 0.03 -0.06 -0.04 2.39 2.34 1x5dA12 GLN 73 HE21 0.06 0.11 -0.24 -0.04 6.97 6.86 1x5dA12 GLN 73 HE22 0.08 -0.03 -0.05 -0.04 7.69 7.64 1x5dA12 VAL 74 H -0.03 0.04 0.20 -0.55 8.24 7.90 1x5dA12 VAL 74 HA -0.06 0.15 0.39 -0.75 4.13 3.85 1x5dA12 VAL 74 HB -0.08 -0.08 0.17 -0.04 2.12 2.09 1x5dA12 VAL 74 HG13 -0.08 0.04 0.05 -0.04 0.97 0.93 1x5dA12 VAL 74 HG23 -0.04 -0.00 0.13 -0.04 0.95 1.00 1x5dA12 LEU 75 H -0.06 -0.08 -0.40 -0.55 8.37 7.28 1x5dA12 LEU 75 HA -0.18 0.24 0.64 -0.75 4.35 4.30 1x5dA12 LEU 75 HB2 0.05 -0.07 -0.07 -0.04 1.64 1.51 1x5dA12 LEU 75 HB3 -0.15 0.11 -0.09 -0.04 1.64 1.46 1x5dA12 LEU 75 HG -0.20 -0.15 -0.02 -0.04 1.64 1.22 1x5dA12 LEU 75 HD13 -0.21 0.03 -0.13 -0.04 0.93 0.58 1x5dA12 LEU 75 HD23 -1.01 0.06 -0.12 -0.04 0.89 -0.23 1x5dA12 ALA 76 H 0.04 0.02 -0.26 -0.55 8.40 7.65 1x5dA12 ALA 76 HA -0.18 0.02 0.31 -0.75 4.34 3.74 1x5dA12 ALA 76 HB3 0.01 0.03 0.17 -0.04 1.41 1.57 1x5dA12 SER 77 H -0.03 0.55 -0.37 -0.55 8.46 8.06 1x5dA12 SER 77 HA -0.02 0.05 0.48 -0.75 4.49 4.24 1x5dA12 SER 77 HB2 -0.02 -0.03 0.05 -0.04 3.95 3.91 1x5dA12 SER 77 HB3 -0.05 0.05 -0.01 -0.04 3.93 3.88 1x5dA12 ARG 78 H -0.11 0.15 -0.28 -0.55 8.46 7.67 1x5dA12 ARG 78 HA -0.20 -0.00 0.34 -0.75 4.34 3.73 1x5dA12 ARG 78 HB2 -0.28 0.21 0.31 -0.04 1.90 2.10 1x5dA12 ARG 78 HB3 -0.65 0.01 0.16 -0.04 1.80 1.28 1x5dA12 ARG 78 HG2 -0.59 0.04 -0.09 -0.04 1.67 0.98 1x5dA12 ARG 78 HG3 -0.29 -0.03 0.06 -0.04 1.67 1.37 1x5dA12 ARG 78 HD2 -0.30 -0.05 -0.01 -0.04 3.22 2.82 1x5dA12 ARG 78 HD3 -1.04 -0.03 -0.04 -0.04 3.22 2.06 1x5dA12 TYR 79 H -0.04 0.29 -0.35 -0.55 8.29 7.64 1x5dA12 TYR 79 HA 0.02 0.17 0.77 -0.75 4.56 4.77 1x5dA12 TYR 79 HB2 -0.03 -0.04 -0.16 -0.04 3.06 2.79 1x5dA12 TYR 79 HB3 0.05 0.01 -0.02 -0.04 2.98 2.97 1x5dA12 TYR 79 HD2 0.08 0.06 -0.11 -0.04 7.15 7.14 1x5dA12 TYR 79 HE2 0.12 -0.05 -0.08 -0.04 6.85 6.80 1x5dA12 GLY 80 H 0.02 0.11 -0.25 -0.55 8.43 7.77 1x5dA12 GLY 80 HA2 -0.00 -0.04 0.39 -0.51 4.01 3.84 1x5dA12 GLY 80 HA3 0.01 0.09 0.61 -0.51 4.01 4.21 1x5dA12 ILE 81 H -0.05 0.55 0.17 -0.55 8.25 8.37 1x5dA12 ILE 81 HA -0.04 0.18 0.75 -0.75 4.18 4.31 1x5dA12 ILE 81 HB -0.16 -0.07 0.20 -0.04 1.89 1.82 1x5dA12 ILE 81 HG12 -0.31 0.08 -0.07 -0.04 1.49 1.15 1x5dA12 ILE 81 HG13 -1.68 -0.09 -0.06 -0.04 1.21 -0.67 1x5dA12 ILE 81 HG23 0.05 -0.05 -0.16 -0.04 0.93 0.72 1x5dA12 ILE 81 HD13 -0.28 0.04 -0.19 -0.04 0.88 0.41 1x5dA12 ARG 82 H -0.04 0.35 0.01 -0.55 8.46 8.23 1x5dA12 ARG 82 HA -0.14 0.17 0.81 -0.75 4.34 4.42 1x5dA12 ARG 82 HB2 -0.04 0.08 -0.02 -0.04 1.90 1.87 1x5dA12 ARG 82 HB3 -0.08 -0.01 0.18 -0.04 1.80 1.86 1x5dA12 ARG 82 HG2 -0.03 -0.02 -0.01 -0.04 1.67 1.57 1x5dA12 ARG 82 HG3 -0.00 0.01 -0.34 -0.04 1.67 1.30 1x5dA12 ARG 82 HD2 -0.02 0.04 -0.07 -0.04 3.22 3.13 1x5dA12 ARG 82 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 1x5dA12 GLY 83 H -0.21 0.09 -0.35 -0.55 8.43 7.40 1x5dA12 GLY 83 HA2 -0.29 0.06 0.47 -0.51 4.01 3.74 1x5dA12 GLY 83 HA3 -0.11 0.09 0.31 -0.51 4.01 3.79 1x5dA12 PHE 84 H -0.67 0.08 -0.01 -0.55 8.34 7.18 1x5dA12 PHE 84 HA 0.04 0.14 0.36 -0.75 4.62 4.40 1x5dA12 PHE 84 HB2 -0.02 -0.08 -0.07 -0.04 3.15 2.94 1x5dA12 PHE 84 HB3 0.00 0.17 0.04 -0.04 3.06 3.23 1x5dA12 PHE 84 HD2 -0.11 0.01 -0.28 -0.04 7.28 6.86 1x5dA12 PHE 84 HE2 0.08 0.09 -0.18 -0.04 7.38 7.33 1x5dA12 PHE 84 HZ 0.09 0.13 -0.09 -0.04 7.32 7.41 1x5dA12 PRO 85 HA 0.19 0.21 0.48 -0.51 4.44 4.81 1x5dA12 PRO 85 HB2 0.05 0.03 -0.06 -0.04 2.28 2.26 1x5dA12 PRO 85 HB3 0.05 -0.04 0.11 -0.04 2.02 2.10 1x5dA12 PRO 85 HG2 0.12 0.07 0.03 -0.04 2.03 2.21 1x5dA12 PRO 85 HG3 0.07 0.05 0.08 -0.04 2.03 2.19 1x5dA12 PRO 85 HD2 0.22 0.15 0.23 -0.04 3.68 4.24 1x5dA12 PRO 85 HD3 0.17 -0.05 0.05 -0.04 3.65 3.78 1x5dA12 THR 86 H 0.12 0.37 0.17 -0.55 8.28 8.39 1x5dA12 THR 86 HA 0.15 0.25 0.88 -0.75 4.39 4.91 1x5dA12 THR 86 HB 0.32 -0.18 0.16 -0.04 4.32 4.58 1x5dA12 THR 86 HG23 0.11 0.01 -0.11 -0.04 1.22 1.19 1x5dA12 ILE 87 H 0.15 0.27 0.07 -0.55 8.25 8.19 1x5dA12 ILE 87 HA -0.02 0.20 0.92 -0.75 4.18 4.53 1x5dA12 ILE 87 HB 0.34 0.04 0.08 -0.04 1.89 2.30 1x5dA12 ILE 87 HG12 -0.35 0.01 -0.14 -0.04 1.49 0.98 1x5dA12 ILE 87 HG13 -0.03 -0.12 -0.23 -0.04 1.21 0.79 1x5dA12 ILE 87 HG23 0.14 -0.01 -0.22 -0.04 0.93 0.80 1x5dA12 ILE 87 HD13 0.33 0.02 -0.13 -0.04 0.88 1.06 1x5dA12 LYS 88 H 0.16 0.74 0.33 -0.55 8.42 9.10 1x5dA12 LYS 88 HA 0.06 0.11 1.12 -0.75 4.32 4.86 1x5dA12 LYS 88 HB2 0.33 -0.03 0.09 -0.04 1.87 2.21 1x5dA12 LYS 88 HB3 -0.23 0.08 -0.04 -0.04 1.79 1.56 1x5dA12 LYS 88 HG2 0.18 -0.13 -0.66 -0.04 1.46 0.81 1x5dA12 LYS 88 HG3 0.18 -0.04 -0.16 -0.04 1.46 1.39 1x5dA12 LYS 88 HD2 -0.08 0.04 -0.15 -0.04 1.69 1.46 1x5dA12 LYS 88 HD3 0.04 0.00 -0.03 -0.04 1.68 1.65 1x5dA12 LYS 88 HE2 0.03 -0.05 -0.14 -0.04 2.99 2.79 1x5dA12 LYS 88 HE3 -0.00 0.01 -0.14 -0.04 2.99 2.81 1x5dA12 ILE 89 H -0.04 0.58 0.32 -0.55 8.25 8.55 1x5dA12 ILE 89 HA 0.16 0.14 0.86 -0.75 4.18 4.59 1x5dA12 ILE 89 HB 0.02 -0.01 0.10 -0.04 1.89 1.96 1x5dA12 ILE 89 HG12 0.06 0.01 -0.11 -0.04 1.49 1.41 1x5dA12 ILE 89 HG13 0.09 0.00 -0.17 -0.04 1.21 1.10 1x5dA12 ILE 89 HG23 0.07 -0.00 -0.18 -0.04 0.93 0.78 1x5dA12 ILE 89 HD13 0.13 -0.02 -0.14 -0.04 0.88 0.81 1x5dA12 PHE 90 H 0.31 0.33 0.22 -0.55 8.34 8.65 1x5dA12 PHE 90 HA 0.09 0.13 0.94 -0.75 4.62 5.03 1x5dA12 PHE 90 HB2 0.10 0.05 0.18 -0.04 3.15 3.44 1x5dA12 PHE 90 HB3 0.09 0.05 -0.04 -0.04 3.06 3.12 1x5dA12 PHE 90 HD2 0.13 0.10 -0.03 -0.04 7.28 7.45 1x5dA12 PHE 90 HE2 0.09 0.01 -0.07 -0.04 7.38 7.37 1x5dA12 PHE 90 HZ -0.72 -0.04 -0.12 -0.04 7.32 6.40 1x5dA12 GLN 91 H 0.14 0.27 -0.04 -0.55 8.47 8.29 1x5dA12 GLN 91 HA 0.13 0.17 0.88 -0.75 4.36 4.78 1x5dA12 GLN 91 HB2 0.07 0.04 -0.11 -0.04 2.15 2.11 1x5dA12 GLN 91 HB3 0.07 0.06 -0.09 -0.04 2.02 2.02 1x5dA12 GLN 91 HG2 0.07 0.03 -0.15 -0.04 2.40 2.31 1x5dA12 GLN 91 HG3 0.06 -0.09 -0.35 -0.04 2.39 1.98 1x5dA12 GLN 91 HE21 0.03 0.01 -0.07 -0.04 6.97 6.90 1x5dA12 GLN 91 HE22 0.04 0.04 -0.08 -0.04 7.69 7.65 1x5dA12 LYS 92 H 0.10 0.16 0.02 -0.55 8.42 8.15 1x5dA12 LYS 92 HA 0.09 0.05 0.43 -0.75 4.32 4.14 1x5dA12 LYS 92 HB2 0.09 0.18 0.11 -0.04 1.87 2.20 1x5dA12 LYS 92 HB3 0.07 -0.01 0.13 -0.04 1.79 1.93 1x5dA12 LYS 92 HG2 0.05 -0.02 -0.03 -0.04 1.46 1.41 1x5dA12 LYS 92 HG3 0.05 -0.01 -0.32 -0.04 1.46 1.14 1x5dA12 LYS 92 HD2 0.06 0.18 -0.07 -0.04 1.69 1.82 1x5dA12 LYS 92 HD3 0.04 -0.05 -0.07 -0.04 1.68 1.57 1x5dA12 LYS 92 HE2 0.07 -0.11 0.09 -0.04 2.99 2.99 1x5dA12 LYS 92 HE3 0.05 0.11 0.05 -0.04 2.99 3.16 1x5dA12 GLY 93 H 0.08 0.17 0.16 -0.55 8.43 8.29 1x5dA12 GLY 93 HA2 0.05 -0.04 0.39 -0.51 4.01 3.90 1x5dA12 GLY 93 HA3 0.04 0.14 0.67 -0.51 4.01 4.35 1x5dA12 GLU 94 H 0.06 0.21 -0.79 -0.55 8.60 7.54 1x5dA12 GLU 94 HA 0.04 0.06 0.55 -0.75 4.29 4.18 1x5dA12 GLU 94 HB2 0.05 -0.03 -0.11 -0.04 2.09 1.95 1x5dA12 GLU 94 HB3 0.04 -0.01 0.04 -0.04 1.99 2.01 1x5dA12 GLU 94 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.28 1x5dA12 GLU 94 HG3 0.03 -0.01 -0.08 -0.04 2.34 2.24 1x5dA12 SER 95 H 0.04 0.04 0.12 -0.55 8.46 8.12 1x5dA12 SER 95 HA 0.08 0.13 0.52 -0.75 4.49 4.46 1x5dA12 SER 95 HB2 0.05 0.07 0.10 -0.04 3.95 4.13 1x5dA12 SER 95 HB3 0.05 -0.03 0.11 -0.04 3.93 4.01 1x5dA12 PRO 96 HA -0.18 0.11 0.59 -0.51 4.44 4.45 1x5dA12 PRO 96 HB2 -0.52 0.01 -0.06 -0.04 2.28 1.67 1x5dA12 PRO 96 HB3 -0.63 -0.02 0.12 -0.04 2.02 1.45 1x5dA12 PRO 96 HG2 0.04 0.01 0.07 -0.04 2.03 2.11 1x5dA12 PRO 96 HG3 0.24 0.01 0.06 -0.04 2.03 2.30 1x5dA12 PRO 96 HD2 0.08 0.05 0.23 -0.04 3.68 4.00 1x5dA12 PRO 96 HD3 0.15 0.17 0.21 -0.04 3.65 4.15 1x5dA12 VAL 97 H -0.17 0.48 0.31 -0.55 8.24 8.30 1x5dA12 VAL 97 HA -0.03 0.19 0.94 -0.75 4.13 4.47 1x5dA12 VAL 97 HB 0.02 -0.00 -0.05 -0.04 2.12 2.04 1x5dA12 VAL 97 HG13 0.01 0.05 -0.14 -0.04 0.97 0.85 1x5dA12 VAL 97 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.89 1x5dA12 ASP 98 H 0.00 0.18 0.12 -0.55 8.40 8.15 1x5dA12 ASP 98 HA 0.03 0.10 0.84 -0.75 4.63 4.85 1x5dA12 ASP 98 HB2 0.01 0.02 0.05 -0.04 2.71 2.75 1x5dA12 ASP 98 HB3 0.01 -0.04 0.17 -0.04 2.70 2.81 1x5dA12 TYR 99 H 0.19 0.37 0.34 -0.55 8.29 8.65 1x5dA12 TYR 99 HA 0.04 -0.06 0.38 -0.75 4.56 4.16 1x5dA12 TYR 99 HB2 0.10 -0.05 -0.03 -0.04 3.06 3.04 1x5dA12 TYR 99 HB3 0.10 0.07 0.06 -0.04 2.98 3.18 1x5dA12 TYR 99 HD2 0.10 0.01 -0.14 -0.04 7.15 7.08 1x5dA12 TYR 99 HE2 0.08 0.14 -0.21 -0.04 6.85 6.82 1x5dA12 ASP 100 H -0.64 -0.13 0.21 -0.55 8.40 7.30 1x5dA12 ASP 100 HA -0.12 0.22 0.86 -0.75 4.63 4.84 1x5dA12 ASP 100 HB2 -0.15 -0.07 0.05 -0.04 2.71 2.49 1x5dA12 ASP 100 HB3 -0.09 -0.02 0.04 -0.04 2.70 2.59 1x5dA12 GLY 101 H -0.84 -0.14 0.15 -0.55 8.43 7.05 1x5dA12 GLY 101 HA2 -0.18 0.04 0.32 -0.51 4.01 3.68 1x5dA12 GLY 101 HA3 -0.34 0.02 0.31 -0.51 4.01 3.49 1x5dA12 GLY 102 H 0.01 0.05 0.14 -0.55 8.43 8.09 1x5dA12 GLY 102 HA2 0.06 0.10 0.39 -0.51 4.01 4.05 1x5dA12 GLY 102 HA3 0.08 -0.05 0.37 -0.51 4.01 3.89 1x5dA12 ARG 103 H 0.11 0.16 0.12 -0.55 8.46 8.29 1x5dA12 ARG 103 HA 0.30 0.20 0.56 -0.75 4.34 4.65 1x5dA12 ARG 103 HB2 0.09 -0.02 0.12 -0.04 1.90 2.06 1x5dA12 ARG 103 HB3 0.14 -0.03 0.17 -0.04 1.80 2.04 1x5dA12 ARG 103 HG2 0.22 0.01 -0.08 -0.04 1.67 1.79 1x5dA12 ARG 103 HG3 0.14 0.09 -0.03 -0.04 1.67 1.83 1x5dA12 ARG 103 HD2 0.11 -0.02 0.01 -0.04 3.22 3.28 1x5dA12 ARG 103 HD3 0.11 -0.07 -0.00 -0.04 3.22 3.22 1x5dA12 THR 104 H 0.13 0.12 -0.78 -0.55 8.28 7.21 1x5dA12 THR 104 HA 0.07 0.27 0.92 -0.75 4.39 4.91 1x5dA12 THR 104 HB 0.04 -0.16 0.00 -0.04 4.32 4.15 1x5dA12 THR 104 HG23 0.02 0.01 0.09 -0.04 1.22 1.30 1x5dA12 ARG 105 H 0.01 0.21 0.20 -0.55 8.46 8.34 1x5dA12 ARG 105 HA -0.10 0.08 0.37 -0.75 4.34 3.94 1x5dA12 ARG 105 HB2 -0.10 -0.07 0.10 -0.04 1.90 1.78 1x5dA12 ARG 105 HB3 -0.04 0.17 0.31 -0.04 1.80 2.19 1x5dA12 ARG 105 HG2 -0.03 -0.18 0.04 -0.04 1.67 1.46 1x5dA12 ARG 105 HG3 -0.05 0.06 -0.33 -0.04 1.67 1.31 1x5dA12 ARG 105 HD2 -0.06 -0.01 -0.08 -0.04 3.22 3.03 1x5dA12 ARG 105 HD3 -0.03 0.02 0.03 -0.04 3.22 3.20 1x5dA12 SER 106 H -0.01 0.02 -0.40 -0.55 8.46 7.52 1x5dA12 SER 106 HA -0.03 0.13 0.35 -0.75 4.49 4.19 1x5dA12 SER 106 HB2 0.01 -0.10 0.05 -0.04 3.95 3.86 1x5dA12 SER 106 HB3 0.00 0.08 -0.02 -0.04 3.93 3.95 1x5dA12 ASP 107 H 0.04 0.05 -0.14 -0.55 8.40 7.80 1x5dA12 ASP 107 HA 0.06 0.09 0.50 -0.75 4.63 4.53 1x5dA12 ASP 107 HB2 0.16 0.17 0.09 -0.04 2.71 3.10 1x5dA12 ASP 107 HB3 0.17 -0.04 0.04 -0.04 2.70 2.83 1x5dA12 ILE 108 H 0.07 0.63 -0.04 -0.55 8.25 8.36 1x5dA12 ILE 108 HA -0.20 0.01 0.23 -0.75 4.18 3.47 1x5dA12 ILE 108 HB -0.18 -0.02 -0.08 -0.04 1.89 1.57 1x5dA12 ILE 108 HG12 0.16 -0.00 -0.15 -0.04 1.49 1.46 1x5dA12 ILE 108 HG13 0.14 0.08 -0.15 -0.04 1.21 1.24 1x5dA12 ILE 108 HG23 -0.61 -0.00 -0.24 -0.04 0.93 0.04 1x5dA12 ILE 108 HD13 0.20 -0.03 -0.59 -0.04 0.88 0.42 1x5dA12 VAL 109 H -0.10 0.47 -0.45 -0.55 8.24 7.61 1x5dA12 VAL 109 HA -0.17 -0.00 0.33 -0.75 4.13 3.54 1x5dA12 VAL 109 HB -0.08 0.11 0.09 -0.04 2.12 2.20 1x5dA12 VAL 109 HG13 -0.11 -0.01 -0.23 -0.04 0.97 0.58 1x5dA12 VAL 109 HG23 -0.16 -0.06 -0.04 -0.04 0.95 0.65 1x5dA12 SER 110 H -0.02 0.37 -0.11 -0.55 8.46 8.15 1x5dA12 SER 110 HA -0.01 0.00 0.35 -0.75 4.49 4.08 1x5dA12 SER 110 HB2 0.02 0.10 0.25 -0.04 3.95 4.27 1x5dA12 SER 110 HB3 0.06 0.01 0.14 -0.04 3.93 4.09 1x5dA12 ARG 111 H 0.05 0.46 -0.35 -0.55 8.46 8.06 1x5dA12 ARG 111 HA 0.08 0.01 0.41 -0.75 4.34 4.08 1x5dA12 ARG 111 HB2 0.27 -0.01 0.04 -0.04 1.90 2.17 1x5dA12 ARG 111 HB3 -0.01 0.06 0.09 -0.04 1.80 1.90 1x5dA12 ARG 111 HG2 0.32 -0.04 -0.06 -0.04 1.67 1.85 1x5dA12 ARG 111 HG3 0.11 0.00 -0.16 -0.04 1.67 1.58 1x5dA12 ARG 111 HD2 0.15 0.02 -0.05 -0.04 3.22 3.30 1x5dA12 ARG 111 HD3 0.11 0.01 0.01 -0.04 3.22 3.31 1x5dA12 ALA 112 H -0.07 0.44 0.02 -0.55 8.40 8.24 1x5dA12 ALA 112 HA -0.02 -0.05 0.29 -0.75 4.34 3.81 1x5dA12 ALA 112 HB3 -0.12 0.03 0.04 -0.04 1.41 1.32 1x5dA12 LEU 113 H -0.02 0.48 -0.67 -0.55 8.37 7.61 1x5dA12 LEU 113 HA 0.04 0.02 0.43 -0.75 4.35 4.09 1x5dA12 LEU 113 HB2 0.00 0.29 0.18 -0.04 1.64 2.06 1x5dA12 LEU 113 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.57 1x5dA12 LEU 113 HG -0.09 0.03 -0.05 -0.04 1.64 1.49 1x5dA12 LEU 113 HD13 -0.04 -0.02 -0.06 -0.04 0.93 0.76 1x5dA12 LEU 113 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.65 1x5dA12 ASP 114 H 0.04 0.47 0.16 -0.55 8.40 8.52 1x5dA12 ASP 114 HA 0.05 -0.01 0.37 -0.75 4.63 4.28 1x5dA12 ASP 114 HB2 0.04 -0.01 0.17 -0.04 2.71 2.86 1x5dA12 ASP 114 HB3 0.05 0.05 0.15 -0.04 2.70 2.91 1x5dA12 LEU 115 H 0.06 0.44 -0.42 -0.55 8.37 7.90 1x5dA12 LEU 115 HA 0.03 0.06 0.50 -0.75 4.35 4.18 1x5dA12 LEU 115 HB2 0.05 0.11 -0.00 -0.04 1.64 1.76 1x5dA12 LEU 115 HB3 0.04 -0.04 -0.01 -0.04 1.64 1.59 1x5dA12 LEU 115 HG 0.05 0.07 -0.14 -0.04 1.64 1.59 1x5dA12 LEU 115 HD13 0.05 -0.03 -0.17 -0.04 0.93 0.74 1x5dA12 LEU 115 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 1x5dA12 PHE 116 H 0.16 0.53 -0.03 -0.55 8.34 8.45 1x5dA12 PHE 116 HA -0.03 -0.11 0.42 -0.75 4.62 4.15 1x5dA12 PHE 116 HB2 -0.05 -0.07 0.17 -0.04 3.15 3.16 1x5dA12 PHE 116 HB3 -0.04 0.14 0.30 -0.04 3.06 3.42 1x5dA12 PHE 116 HD2 -0.04 -0.08 -0.01 -0.04 7.28 7.11 1x5dA12 PHE 116 HE2 -0.03 0.02 -0.08 -0.04 7.38 7.25 1x5dA12 PHE 116 HZ -0.03 0.05 -0.12 -0.04 7.32 7.18 1x5dA12 SER 117 H 0.10 0.46 -0.22 -0.55 8.46 8.26 1x5dA12 SER 117 HA -0.34 0.13 0.25 -0.75 4.49 3.78 1x5dA12 SER 117 HB2 -0.03 -0.06 0.05 -0.04 3.95 3.87 1x5dA12 SER 117 HB3 0.07 -0.06 0.04 -0.04 3.93 3.94 1x5dA12 ASP 118 H -0.05 0.14 -0.50 -0.55 8.40 7.44 1x5dA12 ASP 118 HA -0.05 -0.04 0.41 -0.75 4.63 4.20 1x5dA12 ASP 118 HB2 -0.01 0.01 0.20 -0.04 2.71 2.87 1x5dA12 ASP 118 HB3 -0.02 -0.00 0.17 -0.04 2.70 2.81 1x5dA12 ASN 119 H -0.08 0.34 0.01 -0.55 8.53 8.25 1x5dA12 ASN 119 HA -0.06 0.05 0.65 -0.75 4.76 4.65 1x5dA12 ASN 119 HB2 -0.06 -0.09 0.18 -0.04 2.88 2.87 1x5dA12 ASN 119 HB3 -0.03 -0.01 0.06 -0.04 2.79 2.78 1x5dA12 ASN 119 HD21 -0.01 0.10 -0.01 -0.04 7.03 7.07 1x5dA12 ASN 119 HD22 0.02 -0.12 -0.02 -0.04 7.74 7.57 1x5dA12 ALA 120 H -0.25 0.04 0.19 -0.55 8.40 7.83 1x5dA12 ALA 120 HA -0.19 -0.01 0.47 -0.75 4.34 3.85 1x5dA12 ALA 120 HB3 -0.62 -0.04 0.09 -0.04 1.41 0.80 1x5dA12 PRO 121 HA -0.14 0.13 0.48 -0.51 4.44 4.41 1x5dA12 PRO 121 HB2 -0.04 0.04 0.05 -0.04 2.28 2.29 1x5dA12 PRO 121 HB3 -0.06 -0.03 0.13 -0.04 2.02 2.02 1x5dA12 PRO 121 HG2 -0.01 -0.00 0.14 -0.04 2.03 2.11 1x5dA12 PRO 121 HG3 -0.03 -0.03 0.11 -0.04 2.03 2.04 1x5dA12 PRO 121 HD2 -0.12 0.04 0.21 -0.04 3.68 3.76 1x5dA12 PRO 121 HD3 -0.10 0.12 0.22 -0.04 3.65 3.85 1x5dA12 PRO 122 HA 0.03 0.03 0.37 -0.51 4.44 4.36 1x5dA12 PRO 122 HB2 0.00 0.00 0.06 -0.04 2.28 2.31 1x5dA12 PRO 122 HB3 -0.04 -0.03 0.14 -0.04 2.02 2.05 1x5dA12 PRO 122 HG2 -0.03 -0.04 0.07 -0.04 2.03 1.99 1x5dA12 PRO 122 HG3 -0.05 0.03 0.11 -0.04 2.03 2.08 1x5dA12 PRO 122 HD2 -0.08 -0.04 0.26 -0.04 3.68 3.78 1x5dA12 PRO 122 HD3 -0.15 0.59 0.34 -0.04 3.65 4.39 1x5dA12 PRO 123 HA 0.04 0.10 0.39 -0.51 4.44 4.47 1x5dA12 PRO 123 HB2 0.03 0.00 0.02 -0.04 2.28 2.29 1x5dA12 PRO 123 HB3 0.05 0.05 0.11 -0.04 2.02 2.18 1x5dA12 PRO 123 HG2 0.04 -0.01 -0.10 -0.04 2.03 1.92 1x5dA12 PRO 123 HG3 0.06 0.03 0.02 -0.04 2.03 2.10 1x5dA12 PRO 123 HD2 0.07 0.07 0.16 -0.04 3.68 3.93 1x5dA12 PRO 123 HD3 0.17 0.18 0.14 -0.04 3.65 4.11 1x5dA12 GLU 124 H 0.02 0.09 0.11 -0.55 8.60 8.27 1x5dA12 GLU 124 HA 0.01 0.09 0.44 -0.75 4.29 4.07 1x5dA12 GLU 124 HB2 0.01 -0.03 0.20 -0.04 2.09 2.22 1x5dA12 GLU 124 HB3 0.00 -0.01 0.02 -0.04 1.99 1.96 1x5dA12 GLU 124 HG2 0.00 0.06 0.03 -0.04 2.34 2.39 1x5dA12 GLU 124 HG3 0.01 -0.00 0.08 -0.04 2.34 2.39 1x5dA12 LEU 125 H 0.00 0.31 0.27 -0.55 8.37 8.40 1x5dA12 LEU 125 HA 0.00 0.13 0.92 -0.75 4.35 4.65 1x5dA12 LEU 125 HB2 0.00 0.11 0.11 -0.04 1.64 1.83 1x5dA12 LEU 125 HB3 0.00 -0.18 -0.04 -0.04 1.64 1.39 1x5dA12 LEU 125 HG 0.01 0.04 -0.52 -0.04 1.64 1.14 1x5dA12 LEU 125 HD13 0.01 0.01 -0.06 -0.04 0.93 0.86 1x5dA12 LEU 125 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.78 1x5dA12 LEU 126 H 0.00 0.21 0.03 -0.55 8.37 8.06 1x5dA12 LEU 126 HA -0.00 0.21 0.91 -0.75 4.35 4.72 1x5dA12 LEU 126 HB2 0.00 0.02 -0.04 -0.04 1.64 1.57 1x5dA12 LEU 126 HB3 0.00 0.01 0.16 -0.04 1.64 1.76 1x5dA12 LEU 126 HG -0.00 0.03 -0.13 -0.04 1.64 1.50 1x5dA12 LEU 126 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 1x5dA12 LEU 126 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 1x5dA12 GLU 127 H -0.00 0.28 -0.07 -0.55 8.60 8.26 1x5dA12 GLU 127 HA -0.00 0.02 0.27 -0.75 4.29 3.82 1x5dA12 GLU 127 HB2 -0.00 -0.02 -0.05 -0.04 2.09 1.98 1x5dA12 GLU 127 HB3 0.00 0.12 0.02 -0.04 1.99 2.09 1x5dA12 GLU 127 HG2 -0.00 -0.00 0.02 -0.04 2.34 2.32 1x5dA12 GLU 127 HG3 0.00 0.02 0.04 -0.04 2.34 2.35 1x5dA12 SER 128 H 0.00 -0.01 -0.39 -0.55 8.46 7.52 1x5dA12 SER 128 HA 0.00 0.13 0.31 -0.75 4.49 4.18 1x5dA12 SER 128 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 1x5dA12 SER 128 HB3 0.00 -0.10 0.05 -0.04 3.93 3.85 1x5dA12 GLY 129 H 0.00 0.06 -0.15 -0.55 8.43 7.80 1x5dA12 GLY 129 HA2 0.00 0.03 0.26 -0.51 4.01 3.79 1x5dA12 GLY 129 HA3 0.00 0.31 0.92 -0.51 4.01 4.73 1x5dA12 PRO 130 HA 0.00 0.13 0.28 -0.51 4.44 4.35 1x5dA12 PRO 130 HB2 0.00 0.02 -0.03 -0.04 2.28 2.23 1x5dA12 PRO 130 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1x5dA12 PRO 130 HG2 0.00 0.03 -0.11 -0.04 2.03 1.90 1x5dA12 PRO 130 HG3 0.00 0.03 0.02 -0.04 2.03 2.04 1x5dA12 PRO 130 HD2 0.00 0.42 -0.02 -0.04 3.68 4.04 1x5dA12 PRO 130 HD3 0.00 0.11 0.19 -0.04 3.65 3.91 1x5dA12 SER 131 H 0.00 -0.04 -1.06 -0.55 8.46 6.82 1x5dA12 SER 131 HA 0.01 0.02 0.21 -0.75 4.49 3.97 1x5dA12 SER 131 HB2 0.01 -0.10 -0.02 -0.04 3.95 3.80 1x5dA12 SER 131 HB3 0.01 0.01 -0.00 -0.04 3.93 3.90 1x5dA12 SER 132 H 0.01 0.17 -0.26 -0.55 8.46 7.83 1x5dA12 SER 132 HA 0.01 0.13 0.94 -0.75 4.49 4.82 1x5dA12 SER 132 HB2 0.01 -0.02 0.01 -0.04 3.95 3.91 1x5dA12 SER 132 HB3 0.01 0.00 -0.05 -0.04 3.93 3.85 1x5dA12 GLY 133 H 0.01 0.16 0.04 -0.55 8.43 8.09 1x5dA12 GLY 133 HA2 0.01 0.20 0.48 -0.51 4.01 4.19 1x5dA12 GLY 133 HA3 0.01 0.03 0.17 -0.51 4.01 3.71