============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 10 1.000 21.872 0.132 2.813 -99.200 -91.000 PHE 16 1.000 7.002 -6.241 8.367 -99.200 -91.000 PHE 21 1.000 -6.555 -1.414 14.920 -99.200 -91.000 TRP 51 1.040 -9.459 0.264 4.662 -99.200 -91.000 TRP6 51 1.020 -11.677 -0.428 4.070 -99.200 -91.000 HIS 65 0.900 3.982 -8.794 -1.931 -99.200 -91.000 TYR 71 0.840 -1.034 -10.737 -0.171 -99.200 -91.000 HIS 72 0.900 -3.566 -13.435 1.073 -99.200 -91.000 PHE 74 1.000 -7.070 -13.093 -4.300 -99.200 -91.000 PHE 96 1.000 -7.211 -7.454 0.470 -99.200 -91.000 PHE 97 1.000 -10.967 -0.572 -0.938 -99.200 -91.000 PHE 112 1.000 -9.107 3.817 0.508 -99.200 -91.000 TYR 116 0.840 -5.015 13.305 -5.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ploA5 VAL 15 HA -0.01 -0.01 0.16 -0.75 4.13 3.52 1ploA5 VAL 15 HB -0.01 -0.03 -0.00 -0.04 2.12 2.04 1ploA5 VAL 15 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 1ploA5 VAL 15 HG23 -0.01 -0.00 0.03 -0.04 0.95 0.93 1ploA5 THR 16 H -0.01 0.19 0.09 -0.55 8.28 8.00 1ploA5 THR 16 HA -0.01 0.01 0.37 -0.75 4.39 4.01 1ploA5 THR 16 HB -0.01 -0.03 0.11 -0.04 4.32 4.35 1ploA5 THR 16 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.17 1ploA5 ASP 17 H -0.01 -0.01 -0.25 -0.55 8.40 7.58 1ploA5 ASP 17 HA -0.02 -0.06 0.25 -0.75 4.63 4.05 1ploA5 ASP 17 HB2 -0.02 -0.20 0.17 -0.04 2.71 2.62 1ploA5 ASP 17 HB3 -0.02 0.34 -0.30 -0.04 2.70 2.68 1ploA5 ASN 18 H -0.03 0.04 0.17 -0.55 8.53 8.16 1ploA5 ASN 18 HA -0.02 0.14 0.75 -0.75 4.76 4.88 1ploA5 ASN 18 HB2 -0.03 -0.09 0.15 -0.04 2.88 2.86 1ploA5 ASN 18 HB3 -0.03 -0.03 0.04 -0.04 2.79 2.73 1ploA5 ASN 18 HD21 -0.08 -0.03 -0.01 -0.04 7.03 6.88 1ploA5 ASN 18 HD22 -0.11 -0.02 0.01 -0.04 7.74 7.58 1ploA5 ALA 19 H -0.02 0.03 0.14 -0.55 8.40 8.00 1ploA5 ALA 19 HA -0.01 0.12 0.36 -0.75 4.34 4.06 1ploA5 ALA 19 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.46 1ploA5 GLY 20 H -0.01 0.14 0.12 -0.55 8.43 8.14 1ploA5 GLY 20 HA2 -0.02 0.06 0.40 -0.51 4.01 3.95 1ploA5 GLY 20 HA3 -0.00 0.06 0.38 -0.51 4.01 3.94 1ploA5 ALA 21 H -0.06 0.39 0.33 -0.55 8.40 8.52 1ploA5 ALA 21 HA -0.20 -0.03 0.28 -0.75 4.34 3.63 1ploA5 ALA 21 HB3 -0.07 0.05 -0.08 -0.04 1.41 1.27 1ploA5 VAL 22 H -0.04 0.05 -0.83 -0.55 8.24 6.87 1ploA5 VAL 22 HA 0.00 -0.05 0.19 -0.75 4.13 3.52 1ploA5 VAL 22 HB 0.04 0.18 0.09 -0.04 2.12 2.40 1ploA5 VAL 22 HG13 0.04 -0.00 0.05 -0.04 0.97 1.02 1ploA5 VAL 22 HG23 -0.08 -0.03 -0.23 -0.04 0.95 0.57 1ploA5 LYS 23 H 0.14 0.05 0.17 -0.55 8.42 8.23 1ploA5 LYS 23 HA 0.07 0.22 0.80 -0.75 4.32 4.65 1ploA5 LYS 23 HB2 0.08 -0.04 0.08 -0.04 1.87 1.95 1ploA5 LYS 23 HB3 0.04 0.01 0.16 -0.04 1.79 1.96 1ploA5 LYS 23 HG2 0.05 -0.14 -0.11 -0.04 1.46 1.22 1ploA5 LYS 23 HG3 0.04 -0.02 -0.01 -0.04 1.46 1.42 1ploA5 LYS 23 HD2 0.03 0.00 -0.02 -0.04 1.69 1.66 1ploA5 LYS 23 HD3 0.04 0.26 -0.29 -0.04 1.68 1.64 1ploA5 LYS 23 HE2 0.02 -0.03 -0.13 -0.04 2.99 2.80 1ploA5 LYS 23 HE3 0.02 -0.04 -0.06 -0.04 2.99 2.87 1ploA5 PHE 24 H 0.33 0.44 -0.18 -0.55 8.34 8.37 1ploA5 PHE 24 HA -0.01 -0.07 0.36 -0.75 4.62 4.15 1ploA5 PHE 24 HB2 -0.00 0.20 0.15 -0.04 3.15 3.46 1ploA5 PHE 24 HB3 -0.01 0.10 -0.00 -0.04 3.06 3.11 1ploA5 PHE 24 HD2 -0.01 -0.05 0.03 -0.04 7.28 7.21 1ploA5 PHE 24 HE2 -0.01 -0.05 0.00 -0.04 7.38 7.28 1ploA5 PHE 24 HZ -0.01 -0.05 0.00 -0.04 7.32 7.23 1ploA5 PRO 25 HA -0.01 0.03 0.42 -0.51 4.44 4.37 1ploA5 PRO 25 HB2 -0.02 0.19 -0.11 -0.04 2.28 2.29 1ploA5 PRO 25 HB3 -0.06 -0.06 0.04 -0.04 2.02 1.89 1ploA5 PRO 25 HG2 -0.01 0.00 -0.05 -0.04 2.03 1.93 1ploA5 PRO 25 HG3 -0.14 0.05 0.02 -0.04 2.03 1.91 1ploA5 PRO 25 HD2 -0.22 0.02 0.18 -0.04 3.68 3.61 1ploA5 PRO 25 HD3 -0.37 0.08 0.17 -0.04 3.65 3.49 1ploA5 GLN 26 H 0.01 0.08 0.18 -0.55 8.47 8.19 1ploA5 GLN 26 HA 0.03 0.05 0.37 -0.75 4.36 4.05 1ploA5 GLN 26 HB2 0.00 0.07 0.17 -0.04 2.15 2.35 1ploA5 GLN 26 HB3 0.00 0.06 0.07 -0.04 2.02 2.11 1ploA5 GLN 26 HG2 0.01 0.05 -0.10 -0.04 2.40 2.31 1ploA5 GLN 26 HG3 0.01 0.09 -0.01 -0.04 2.39 2.44 1ploA5 GLN 26 HE21 -0.01 0.22 0.06 -0.04 6.97 7.20 1ploA5 GLN 26 HE22 -0.02 -0.15 0.03 -0.04 7.69 7.51 1ploA5 LEU 27 H 0.03 0.10 0.20 -0.55 8.37 8.15 1ploA5 LEU 27 HA 0.04 0.17 0.86 -0.75 4.35 4.66 1ploA5 LEU 27 HB2 0.04 0.09 0.08 -0.04 1.64 1.81 1ploA5 LEU 27 HB3 0.03 -0.15 -0.01 -0.04 1.64 1.46 1ploA5 LEU 27 HG 0.05 0.06 0.02 -0.04 1.64 1.72 1ploA5 LEU 27 HD13 0.07 0.02 -0.10 -0.04 0.93 0.88 1ploA5 LEU 27 HD23 0.03 -0.03 -0.09 -0.04 0.89 0.76 1ploA5 CYS 28 H 0.04 0.51 0.30 -0.55 8.50 8.80 1ploA5 CYS 28 HA 0.03 -0.19 0.55 -0.75 4.58 4.22 1ploA5 CYS 28 HB2 0.03 0.16 -0.74 -0.04 2.97 2.38 1ploA5 CYS 28 HB3 0.08 0.05 -0.22 -0.04 2.97 2.84 1ploA5 LYS 29 H 0.05 0.03 0.08 -0.55 8.42 8.03 1ploA5 LYS 29 HA 0.07 0.24 0.74 -0.75 4.32 4.61 1ploA5 LYS 29 HB2 0.03 -0.06 0.00 -0.04 1.87 1.81 1ploA5 LYS 29 HB3 0.03 0.02 -0.07 -0.04 1.79 1.73 1ploA5 LYS 29 HG2 0.03 0.11 -0.19 -0.04 1.46 1.36 1ploA5 LYS 29 HG3 0.02 -0.18 -0.09 -0.04 1.46 1.18 1ploA5 LYS 29 HD2 0.00 -0.10 -0.41 -0.04 1.69 1.15 1ploA5 LYS 29 HD3 0.00 0.05 -0.25 -0.04 1.68 1.44 1ploA5 LYS 29 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.86 1ploA5 LYS 29 HE3 -0.00 0.05 -0.04 -0.04 2.99 2.97 1ploA5 PHE 30 H 0.16 0.47 0.09 -0.55 8.34 8.50 1ploA5 PHE 30 HA 0.02 0.33 0.88 -0.75 4.62 5.10 1ploA5 PHE 30 HB2 0.02 0.01 -0.25 -0.04 3.15 2.89 1ploA5 PHE 30 HB3 0.02 0.00 0.09 -0.04 3.06 3.12 1ploA5 PHE 30 HD2 0.03 -0.04 0.09 -0.04 7.28 7.31 1ploA5 PHE 30 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.35 1ploA5 PHE 30 HZ 0.03 -0.00 -0.02 -0.04 7.32 7.28 1ploA5 CYS 31 H -0.15 0.18 0.06 -0.55 8.50 8.04 1ploA5 CYS 31 HA -0.10 0.13 0.74 -0.75 4.58 4.60 1ploA5 CYS 31 HB2 -0.09 -0.08 0.07 -0.04 2.97 2.83 1ploA5 CYS 31 HB3 -0.13 0.14 -0.07 -0.04 2.97 2.86 1ploA5 ASP 32 H -0.50 0.08 0.04 -0.55 8.40 7.47 1ploA5 ASP 32 HA -0.36 -0.07 0.27 -0.75 4.63 3.72 1ploA5 ASP 32 HB2 -0.15 -0.07 0.18 -0.04 2.71 2.63 1ploA5 ASP 32 HB3 -0.16 0.29 0.33 -0.04 2.70 3.11 1ploA5 VAL 33 HA -0.04 0.01 0.50 -0.75 4.13 3.84 1ploA5 VAL 33 HB -0.02 0.01 0.19 -0.04 2.12 2.26 1ploA5 VAL 33 HG13 0.02 0.01 -0.07 -0.04 0.97 0.89 1ploA5 VAL 33 HG23 0.01 -0.01 0.00 -0.04 0.95 0.92 1ploA5 ARG 34 H -0.08 0.29 0.11 -0.55 8.46 8.22 1ploA5 ARG 34 HA -0.43 0.15 0.73 -0.75 4.34 4.04 1ploA5 ARG 34 HB2 -0.17 0.18 0.08 -0.04 1.90 1.95 1ploA5 ARG 34 HB3 -0.37 -0.15 0.20 -0.04 1.80 1.44 1ploA5 ARG 34 HG2 -0.18 0.12 -1.04 -0.04 1.67 0.53 1ploA5 ARG 34 HG3 -0.17 -0.15 -0.15 -0.04 1.67 1.15 1ploA5 ARG 34 HD2 -0.36 -0.12 0.06 -0.04 3.22 2.77 1ploA5 ARG 34 HD3 -0.32 0.14 0.19 -0.04 3.22 3.20 1ploA5 PHE 35 H -0.76 0.27 0.26 -0.55 8.34 7.56 1ploA5 PHE 35 HA -0.06 -0.17 0.65 -0.75 4.62 4.29 1ploA5 PHE 35 HB2 -0.05 0.12 0.24 -0.04 3.15 3.42 1ploA5 PHE 35 HB3 -0.07 0.13 0.16 -0.04 3.06 3.24 1ploA5 PHE 35 HD2 -0.02 0.03 -0.29 -0.04 7.28 6.96 1ploA5 PHE 35 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.31 1ploA5 PHE 35 HZ -0.01 0.00 -0.00 -0.04 7.32 7.27 1ploA5 SER 36 H 0.21 0.21 0.06 -0.55 8.46 8.39 1ploA5 SER 36 HA 0.21 0.23 0.77 -0.75 4.49 4.95 1ploA5 SER 36 HB2 0.16 0.06 -0.32 -0.04 3.95 3.81 1ploA5 SER 36 HB3 0.28 -0.07 -0.08 -0.04 3.93 4.02 1ploA5 THR 37 H 0.13 0.20 0.15 -0.55 8.28 8.21 1ploA5 THR 37 HA 0.11 0.20 0.77 -0.75 4.39 4.71 1ploA5 THR 37 HB 0.06 0.05 0.12 -0.04 4.32 4.50 1ploA5 THR 37 HG23 0.07 0.03 -0.11 -0.04 1.22 1.17 1ploA5 CYS 38 H 0.17 -0.01 -0.18 -0.55 8.50 7.94 1ploA5 CYS 38 HA 0.05 0.09 0.30 -0.75 4.58 4.27 1ploA5 CYS 38 HB2 0.17 -0.06 -0.06 -0.04 2.97 2.99 1ploA5 CYS 38 HB3 0.07 0.08 -0.13 -0.04 2.97 2.94 1ploA5 ASP 39 H 0.26 -0.07 -0.45 -0.55 8.40 7.59 1ploA5 ASP 39 HA 0.32 -0.04 0.14 -0.75 4.63 4.30 1ploA5 ASP 39 HB2 0.04 0.16 -0.10 -0.04 2.71 2.77 1ploA5 ASP 39 HB3 0.13 0.02 -0.25 -0.04 2.70 2.56 1ploA5 ASN 40 H -0.03 0.04 0.09 -0.55 8.53 8.09 1ploA5 ASN 40 HA -0.28 0.02 0.49 -0.75 4.76 4.23 1ploA5 ASN 40 HB2 -0.04 -0.00 0.21 -0.04 2.88 3.00 1ploA5 ASN 40 HB3 -0.07 0.02 0.06 -0.04 2.79 2.76 1ploA5 ASN 40 HD21 0.00 0.02 0.05 -0.04 7.03 7.07 1ploA5 ASN 40 HD22 0.03 -0.02 0.02 -0.04 7.74 7.73 1ploA5 GLN 41 H -0.24 0.25 0.28 -0.55 8.47 8.21 1ploA5 GLN 41 HA -0.03 0.06 0.57 -0.75 4.36 4.20 1ploA5 GLN 41 HB2 -0.01 0.07 -0.22 -0.04 2.15 1.96 1ploA5 GLN 41 HB3 0.01 -0.17 0.09 -0.04 2.02 1.90 1ploA5 GLN 41 HG2 -0.01 -0.08 0.14 -0.04 2.40 2.41 1ploA5 GLN 41 HG3 -0.03 0.22 -0.65 -0.04 2.39 1.88 1ploA5 GLN 41 HE21 0.01 -0.02 0.02 -0.04 6.97 6.93 1ploA5 GLN 41 HE22 0.02 -0.08 0.00 -0.04 7.69 7.58 1ploA5 LYS 42 H 0.01 0.14 0.17 -0.55 8.42 8.18 1ploA5 LYS 42 HA 0.02 0.19 0.58 -0.75 4.32 4.36 1ploA5 LYS 42 HB2 0.02 0.01 0.13 -0.04 1.87 2.00 1ploA5 LYS 42 HB3 0.02 -0.05 0.04 -0.04 1.79 1.77 1ploA5 LYS 42 HG2 0.01 -0.04 0.06 -0.04 1.46 1.44 1ploA5 LYS 42 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 1ploA5 LYS 42 HD2 0.01 -0.04 0.03 -0.04 1.69 1.66 1ploA5 LYS 42 HD3 0.00 0.08 -0.11 -0.04 1.68 1.61 1ploA5 LYS 42 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.91 1ploA5 LYS 42 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1ploA5 SER 43 H 0.01 0.18 0.08 -0.55 8.46 8.19 1ploA5 SER 43 HA -0.19 -0.00 0.52 -0.75 4.49 4.06 1ploA5 SER 43 HB2 -0.01 -0.08 -0.14 -0.04 3.95 3.68 1ploA5 SER 43 HB3 -0.08 0.12 0.07 -0.04 3.93 4.00 1ploA5 CYS 44 H -0.23 0.59 0.26 -0.55 8.50 8.57 1ploA5 CYS 44 HA -0.03 0.17 0.75 -0.75 4.58 4.71 1ploA5 CYS 44 HB2 -0.03 0.01 -0.40 -0.04 2.97 2.51 1ploA5 CYS 44 HB3 -0.07 -0.01 -0.13 -0.04 2.97 2.72 1ploA5 MET 45 H -0.02 0.18 0.17 -0.55 8.47 8.26 1ploA5 MET 45 HA -0.04 0.13 1.07 -0.75 4.52 4.93 1ploA5 MET 45 HB2 -0.00 -0.05 0.07 -0.04 2.15 2.13 1ploA5 MET 45 HB3 -0.01 0.13 0.07 -0.04 2.03 2.18 1ploA5 MET 45 HG2 -0.02 0.06 -0.11 -0.04 2.63 2.52 1ploA5 MET 45 HG3 -0.01 -0.12 -0.33 -0.04 2.56 2.06 1ploA5 MET 45 HE3 -0.00 0.01 -0.03 -0.04 2.10 2.04 1ploA5 SER 46 H -0.02 1.14 0.41 -0.55 8.46 9.43 1ploA5 SER 46 HA 0.00 -0.06 0.44 -0.75 4.49 4.11 1ploA5 SER 46 HB2 -0.02 0.24 0.11 -0.04 3.95 4.24 1ploA5 SER 46 HB3 -0.01 0.02 0.26 -0.04 3.93 4.15 1ploA5 ASN 47 H 0.01 0.10 0.18 -0.55 8.53 8.27 1ploA5 ASN 47 HA 0.01 0.16 0.58 -0.75 4.76 4.75 1ploA5 ASN 47 HB2 0.02 0.01 0.19 -0.04 2.88 3.06 1ploA5 ASN 47 HB3 0.03 -0.04 0.16 -0.04 2.79 2.90 1ploA5 ASN 47 HD21 0.07 -0.20 0.22 -0.04 7.03 7.08 1ploA5 ASN 47 HD22 -0.03 0.25 0.16 -0.04 7.74 8.09 1ploA5 CYS 48 H -0.02 -0.04 -0.41 -0.55 8.50 7.48 1ploA5 CYS 48 HA -0.03 0.19 0.71 -0.75 4.58 4.70 1ploA5 CYS 48 HB2 -0.04 -0.03 0.02 -0.04 2.97 2.88 1ploA5 CYS 48 HB3 -0.02 -0.10 -0.02 -0.04 2.97 2.79 1ploA5 SER 49 H -0.01 0.10 0.09 -0.55 8.46 8.10 1ploA5 SER 49 HA 0.00 0.13 0.48 -0.75 4.49 4.35 1ploA5 SER 49 HB2 0.00 -0.01 -0.11 -0.04 3.95 3.79 1ploA5 SER 49 HB3 0.00 -0.02 0.15 -0.04 3.93 4.03 1ploA5 ILE 50 H 0.01 0.04 0.04 -0.55 8.25 7.79 1ploA5 ILE 50 HA 0.03 0.20 0.83 -0.75 4.18 4.49 1ploA5 ILE 50 HB 0.04 -0.07 0.06 -0.04 1.89 1.88 1ploA5 ILE 50 HG12 0.02 0.10 -0.06 -0.04 1.49 1.51 1ploA5 ILE 50 HG13 0.00 -0.29 -0.05 -0.04 1.21 0.84 1ploA5 ILE 50 HG23 0.08 0.03 -0.08 -0.04 0.93 0.91 1ploA5 ILE 50 HD13 0.01 0.04 0.03 -0.04 0.88 0.92 1ploA5 THR 51 H 0.03 0.23 0.14 -0.55 8.28 8.13 1ploA5 THR 51 HA 0.05 0.07 0.69 -0.75 4.39 4.44 1ploA5 THR 51 HB 0.02 0.01 0.12 -0.04 4.32 4.44 1ploA5 THR 51 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 1ploA5 SER 52 H 0.07 0.66 0.38 -0.55 8.46 9.02 1ploA5 SER 52 HA 0.02 0.15 0.88 -0.75 4.49 4.79 1ploA5 SER 52 HB2 0.09 -0.01 -0.07 -0.04 3.95 3.92 1ploA5 SER 52 HB3 -0.10 0.03 -0.04 -0.04 3.93 3.78 1ploA5 ILE 53 H -0.01 0.14 0.10 -0.55 8.25 7.94 1ploA5 ILE 53 HA 0.03 0.09 0.73 -0.75 4.18 4.28 1ploA5 ILE 53 HB 0.02 -0.05 0.12 -0.04 1.89 1.94 1ploA5 ILE 53 HG12 0.09 0.05 -0.10 -0.04 1.49 1.49 1ploA5 ILE 53 HG13 0.05 -0.10 -0.05 -0.04 1.21 1.06 1ploA5 ILE 53 HG23 0.06 0.08 -0.14 -0.04 0.93 0.89 1ploA5 ILE 53 HD13 0.16 0.00 -0.01 -0.04 0.88 0.99 1ploA5 CYS 54 H 0.01 0.29 0.12 -0.55 8.50 8.37 1ploA5 CYS 54 HA -0.05 -0.07 0.33 -0.75 4.58 4.04 1ploA5 CYS 54 HB2 -0.01 0.18 -0.01 -0.04 2.97 3.09 1ploA5 CYS 54 HB3 -0.01 -0.03 -0.05 -0.04 2.97 2.85 1ploA5 GLU 55 H -0.05 0.07 0.18 -0.55 8.60 8.25 1ploA5 GLU 55 HA -0.05 0.08 0.37 -0.75 4.29 3.93 1ploA5 GLU 55 HB2 -0.03 -0.09 0.17 -0.04 2.09 2.10 1ploA5 GLU 55 HB3 -0.04 -0.01 0.05 -0.04 1.99 1.96 1ploA5 GLU 55 HG2 -0.06 0.04 0.07 -0.04 2.34 2.35 1ploA5 GLU 55 HG3 -0.08 0.01 0.15 -0.04 2.34 2.37 1ploA5 LYS 56 H -0.02 0.02 -0.12 -0.55 8.42 7.75 1ploA5 LYS 56 HA -0.03 0.20 0.74 -0.75 4.32 4.48 1ploA5 LYS 56 HB2 0.00 -0.02 0.08 -0.04 1.87 1.88 1ploA5 LYS 56 HB3 -0.01 -0.09 0.01 -0.04 1.79 1.66 1ploA5 LYS 56 HG2 -0.01 -0.05 -0.09 -0.04 1.46 1.27 1ploA5 LYS 56 HG3 0.00 -0.01 -0.01 -0.04 1.46 1.40 1ploA5 LYS 56 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 1ploA5 LYS 56 HD3 -0.02 0.15 -0.09 -0.04 1.68 1.68 1ploA5 LYS 56 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 1ploA5 LYS 56 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1ploA5 PRO 57 HA -0.02 0.06 0.48 -0.51 4.44 4.45 1ploA5 PRO 57 HB2 -0.01 0.06 0.01 -0.04 2.28 2.29 1ploA5 PRO 57 HB3 -0.03 0.07 0.14 -0.04 2.02 2.16 1ploA5 PRO 57 HG2 -0.02 -0.02 0.09 -0.04 2.03 2.04 1ploA5 PRO 57 HG3 -0.03 0.08 0.10 -0.04 2.03 2.14 1ploA5 PRO 57 HD2 -0.02 0.00 0.26 -0.04 3.68 3.88 1ploA5 PRO 57 HD3 -0.04 0.30 0.26 -0.04 3.65 4.13 1ploA5 GLN 58 H -0.01 0.05 -0.14 -0.55 8.47 7.81 1ploA5 GLN 58 HA -0.01 0.10 0.38 -0.75 4.36 4.08 1ploA5 GLN 58 HB2 -0.00 -0.01 0.02 -0.04 2.15 2.11 1ploA5 GLN 58 HB3 -0.01 0.00 0.07 -0.04 2.02 2.04 1ploA5 GLN 58 HG2 -0.00 -0.12 -0.04 -0.04 2.40 2.19 1ploA5 GLN 58 HG3 0.00 0.00 -0.26 -0.04 2.39 2.09 1ploA5 GLN 58 HE21 0.02 -0.05 -0.05 -0.04 6.97 6.85 1ploA5 GLN 58 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 1ploA5 GLU 59 H -0.01 -0.02 -0.55 -0.55 8.60 7.47 1ploA5 GLU 59 HA -0.05 -0.01 0.13 -0.75 4.29 3.60 1ploA5 GLU 59 HB2 -0.01 0.20 -0.12 -0.04 2.09 2.12 1ploA5 GLU 59 HB3 -0.02 0.05 -0.49 -0.04 1.99 1.49 1ploA5 GLU 59 HG2 0.03 -0.13 -0.47 -0.04 2.34 1.73 1ploA5 GLU 59 HG3 0.01 -0.11 -0.13 -0.04 2.34 2.07 1ploA5 VAL 60 H -0.17 0.44 0.29 -0.55 8.24 8.25 1ploA5 VAL 60 HA -0.05 0.19 0.80 -0.75 4.13 4.31 1ploA5 VAL 60 HB -0.07 0.23 0.08 -0.04 2.12 2.32 1ploA5 VAL 60 HG13 -0.05 0.03 -0.17 -0.04 0.97 0.74 1ploA5 VAL 60 HG23 -0.19 -0.05 -0.10 -0.04 0.95 0.57 1ploA5 CYS 61 H -0.05 0.77 0.40 -0.55 8.50 9.07 1ploA5 CYS 61 HA -0.02 0.13 0.89 -0.75 4.58 4.82 1ploA5 CYS 61 HB2 -0.01 0.06 0.17 -0.04 2.97 3.15 1ploA5 CYS 61 HB3 0.00 -0.02 -0.09 -0.04 2.97 2.81 1ploA5 VAL 62 H 0.02 0.31 0.17 -0.55 8.24 8.19 1ploA5 VAL 62 HA 0.00 0.34 1.13 -0.75 4.13 4.84 1ploA5 VAL 62 HB 0.14 0.04 0.17 -0.04 2.12 2.43 1ploA5 VAL 62 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.84 1ploA5 VAL 62 HG23 -0.13 0.01 -0.28 -0.04 0.95 0.51 1ploA5 ALA 63 H 0.01 0.26 0.23 -0.55 8.40 8.35 1ploA5 ALA 63 HA 0.02 0.23 1.02 -0.75 4.34 4.85 1ploA5 ALA 63 HB3 0.00 -0.01 0.01 -0.04 1.41 1.36 1ploA5 VAL 64 H 0.03 0.45 0.27 -0.55 8.24 8.45 1ploA5 VAL 64 HA -0.05 0.38 1.01 -0.75 4.13 4.71 1ploA5 VAL 64 HB -0.48 0.02 0.05 -0.04 2.12 1.67 1ploA5 VAL 64 HG13 0.12 -0.02 -0.29 -0.04 0.97 0.73 1ploA5 VAL 64 HG23 0.11 0.06 0.13 -0.04 0.95 1.22 1ploA5 TRP 65 H 0.11 0.26 0.25 -0.55 7.97 8.05 1ploA5 TRP 65 HA -0.07 0.27 1.01 -0.75 4.62 5.07 1ploA5 TRP 65 HB2 0.00 -0.01 -0.14 -0.04 3.23 3.04 1ploA5 TRP 65 HB3 -0.16 0.00 0.09 -0.04 3.23 3.13 1ploA5 TRP 65 HD1 0.02 -0.02 -0.18 -0.04 7.22 7.00 1ploA5 TRP 65 HE1 -0.04 -0.14 -0.16 -0.04 10.20 9.82 1ploA5 TRP 65 HE3 -0.25 0.03 -0.20 -0.04 7.59 7.13 1ploA5 TRP 65 HZ2 -0.12 -0.08 -0.10 -0.04 7.44 7.10 1ploA5 TRP 65 HZ3 0.09 0.06 0.04 -0.04 7.13 7.28 1ploA5 TRP 65 HH2 -0.10 -0.03 -0.06 -0.04 7.19 6.96 1ploA5 ARG 66 H -0.68 0.56 0.35 -0.55 8.46 8.13 1ploA5 ARG 66 HA -0.13 0.41 0.97 -0.75 4.34 4.84 1ploA5 ARG 66 HB2 0.12 0.01 -0.16 -0.04 1.90 1.83 1ploA5 ARG 66 HB3 -0.01 -0.02 -0.25 -0.04 1.80 1.48 1ploA5 ARG 66 HG2 -0.17 0.21 0.22 -0.04 1.67 1.89 1ploA5 ARG 66 HG3 -0.11 -0.02 -0.01 -0.04 1.67 1.48 1ploA5 ARG 66 HD2 0.24 0.00 -0.12 -0.04 3.22 3.30 1ploA5 ARG 66 HD3 0.32 -0.01 -0.11 -0.04 3.22 3.38 1ploA5 LYS 67 H -0.29 0.26 0.16 -0.55 8.42 7.99 1ploA5 LYS 67 HA -0.42 0.30 0.65 -0.75 4.32 4.09 1ploA5 LYS 67 HB2 -0.24 0.03 0.05 -0.04 1.87 1.67 1ploA5 LYS 67 HB3 0.02 -0.06 0.24 -0.04 1.79 1.95 1ploA5 LYS 67 HG2 -0.03 -0.22 -0.18 -0.04 1.46 0.99 1ploA5 LYS 67 HG3 -0.07 0.01 -0.17 -0.04 1.46 1.19 1ploA5 LYS 67 HD2 0.23 0.03 -0.02 -0.04 1.69 1.89 1ploA5 LYS 67 HD3 0.10 0.02 0.00 -0.04 1.68 1.76 1ploA5 LYS 67 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 1ploA5 LYS 67 HE3 0.04 0.01 -0.07 -0.04 2.99 2.93 1ploA5 ASN 68 H -0.13 0.89 0.30 -0.55 8.53 9.03 1ploA5 ASN 68 HA -0.02 0.17 0.71 -0.75 4.76 4.87 1ploA5 ASN 68 HB2 -0.04 0.02 -0.01 -0.04 2.88 2.81 1ploA5 ASN 68 HB3 -0.05 0.01 0.18 -0.04 2.79 2.89 1ploA5 ASN 68 HD21 0.01 -0.00 -0.10 -0.04 7.03 6.89 1ploA5 ASN 68 HD22 -0.00 -0.01 -0.08 -0.04 7.74 7.61 1ploA5 ASP 69 H -0.00 0.47 0.19 -0.55 8.40 8.51 1ploA5 ASP 69 HA 0.00 0.01 0.36 -0.75 4.63 4.25 1ploA5 ASP 69 HB2 -0.01 -0.03 0.19 -0.04 2.71 2.83 1ploA5 ASP 69 HB3 -0.01 0.20 -0.26 -0.04 2.70 2.59 1ploA5 GLU 70 H -0.01 -0.02 -0.35 -0.55 8.60 7.68 1ploA5 GLU 70 HA -0.01 -0.06 0.20 -0.75 4.29 3.67 1ploA5 GLU 70 HB2 -0.02 0.33 0.53 -0.04 2.09 2.89 1ploA5 GLU 70 HB3 -0.01 -0.06 0.20 -0.04 1.99 2.07 1ploA5 GLU 70 HG2 0.00 -0.03 -0.05 -0.04 2.34 2.22 1ploA5 GLU 70 HG3 0.00 -0.14 -0.32 -0.04 2.34 1.85 1ploA5 ASN 71 H -0.07 -0.10 -0.26 -0.55 8.53 7.56 1ploA5 ASN 71 HA -0.09 0.14 0.70 -0.75 4.76 4.75 1ploA5 ASN 71 HB2 -0.07 -0.03 0.12 -0.04 2.88 2.87 1ploA5 ASN 71 HB3 -0.08 0.02 0.02 -0.04 2.79 2.71 1ploA5 ASN 71 HD21 -0.04 -0.04 -0.13 -0.04 7.03 6.78 1ploA5 ASN 71 HD22 -0.04 0.31 -0.10 -0.04 7.74 7.87 1ploA5 ILE 72 H -0.11 0.18 0.11 -0.55 8.25 7.89 1ploA5 ILE 72 HA -0.58 0.13 0.63 -0.75 4.18 3.60 1ploA5 ILE 72 HB -0.01 0.12 0.25 -0.04 1.89 2.20 1ploA5 ILE 72 HG12 0.26 -0.04 -0.01 -0.04 1.49 1.66 1ploA5 ILE 72 HG13 -0.07 -0.08 -0.10 -0.04 1.21 0.91 1ploA5 ILE 72 HG23 -0.15 -0.08 -0.08 -0.04 0.93 0.57 1ploA5 ILE 72 HD13 0.01 0.02 0.01 -0.04 0.88 0.89 1ploA5 THR 73 H -0.60 0.41 0.36 -0.55 8.28 7.91 1ploA5 THR 73 HA 0.05 0.15 1.17 -0.75 4.39 5.00 1ploA5 THR 73 HB 0.00 0.08 0.07 -0.04 4.32 4.43 1ploA5 THR 73 HG23 -0.00 -0.00 -0.38 -0.04 1.22 0.79 1ploA5 LEU 74 H -0.03 0.39 -0.22 -0.55 8.37 7.97 1ploA5 LEU 74 HA -0.02 0.44 1.18 -0.75 4.35 5.19 1ploA5 LEU 74 HB2 0.13 -0.12 -0.17 -0.04 1.64 1.44 1ploA5 LEU 74 HB3 0.02 -0.06 -0.05 -0.04 1.64 1.50 1ploA5 LEU 74 HG 0.03 0.10 -0.32 -0.04 1.64 1.42 1ploA5 LEU 74 HD13 0.19 -0.01 -0.29 -0.04 0.93 0.79 1ploA5 LEU 74 HD23 0.05 -0.03 -0.17 -0.04 0.89 0.70 1ploA5 GLU 75 H 0.01 0.44 0.30 -0.55 8.60 8.81 1ploA5 GLU 75 HA -0.04 0.52 0.92 -0.75 4.29 4.94 1ploA5 GLU 75 HB2 0.06 -0.02 -0.05 -0.04 2.09 2.04 1ploA5 GLU 75 HB3 0.11 -0.03 0.08 -0.04 1.99 2.10 1ploA5 GLU 75 HG2 0.03 -0.03 -0.28 -0.04 2.34 2.01 1ploA5 GLU 75 HG3 -0.01 0.06 -0.41 -0.04 2.34 1.94 1ploA5 THR 76 H -0.09 0.33 0.19 -0.55 8.28 8.16 1ploA5 THR 76 HA 0.01 0.31 1.04 -0.75 4.39 4.99 1ploA5 THR 76 HB -0.05 -0.24 0.07 -0.04 4.32 4.06 1ploA5 THR 76 HG23 0.02 0.08 -0.11 -0.04 1.22 1.17 1ploA5 VAL 77 H 0.08 0.47 0.26 -0.55 8.24 8.49 1ploA5 VAL 77 HA 0.31 0.11 0.66 -0.75 4.13 4.45 1ploA5 VAL 77 HB 0.06 0.05 -0.28 -0.04 2.12 1.91 1ploA5 VAL 77 HG13 0.16 0.01 -0.10 -0.04 0.97 1.00 1ploA5 VAL 77 HG23 0.43 -0.01 -0.09 -0.04 0.95 1.24 1ploA5 CYS 78 H 0.23 0.15 0.09 -0.55 8.50 8.42 1ploA5 CYS 78 HA 0.02 0.15 1.04 -0.75 4.58 5.04 1ploA5 CYS 78 HB2 0.00 0.25 -0.15 -0.04 2.97 3.03 1ploA5 CYS 78 HB3 0.05 -0.16 -0.07 -0.04 2.97 2.75 1ploA5 HIS 79 H -0.39 0.23 0.13 -0.55 8.41 7.83 1ploA5 HIS 79 HA 0.04 0.16 0.80 -0.75 4.63 4.87 1ploA5 HIS 79 HB2 0.07 -0.07 0.09 -0.04 3.26 3.31 1ploA5 HIS 79 HB3 0.09 0.03 -0.24 -0.04 3.20 3.04 1ploA5 HIS 79 HD2 0.02 0.12 -0.17 -0.04 6.97 6.89 1ploA5 HIS 79 HE1 -0.02 0.00 -0.18 -0.04 7.75 7.50 1ploA5 ASP 80 H 0.19 0.14 0.11 -0.55 8.40 8.29 1ploA5 ASP 80 HA -0.01 0.22 0.58 -0.75 4.63 4.66 1ploA5 ASP 80 HB2 0.05 0.01 0.05 -0.04 2.71 2.78 1ploA5 ASP 80 HB3 0.09 -0.00 0.15 -0.04 2.70 2.89 1ploA5 PRO 81 HA 0.08 0.13 0.31 -0.51 4.44 4.45 1ploA5 PRO 81 HB2 0.02 0.04 -0.04 -0.04 2.28 2.26 1ploA5 PRO 81 HB3 -0.03 -0.03 0.01 -0.04 2.02 1.92 1ploA5 PRO 81 HG2 0.00 0.04 -0.04 -0.04 2.03 1.98 1ploA5 PRO 81 HG3 -0.03 0.08 0.01 -0.04 2.03 2.04 1ploA5 PRO 81 HD2 -0.01 0.09 0.15 -0.04 3.68 3.87 1ploA5 PRO 81 HD3 -0.08 0.19 0.29 -0.04 3.65 4.00 1ploA5 LYS 82 H 0.05 -0.03 -0.59 -0.55 8.42 7.30 1ploA5 LYS 82 HA 0.04 0.12 0.48 -0.75 4.32 4.20 1ploA5 LYS 82 HB2 0.03 -0.01 0.01 -0.04 1.87 1.85 1ploA5 LYS 82 HB3 0.04 -0.03 -0.04 -0.04 1.79 1.72 1ploA5 LYS 82 HG2 0.03 0.01 -0.08 -0.04 1.46 1.38 1ploA5 LYS 82 HG3 0.02 0.02 0.06 -0.04 1.46 1.52 1ploA5 LYS 82 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 1ploA5 LYS 82 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.63 1ploA5 LYS 82 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.90 1ploA5 LYS 82 HE3 0.02 0.01 -0.10 -0.04 2.99 2.89 1ploA5 LEU 83 H 0.10 0.16 -0.27 -0.55 8.37 7.82 1ploA5 LEU 83 HA 0.04 0.13 0.66 -0.75 4.35 4.43 1ploA5 LEU 83 HB2 0.07 -0.12 0.04 -0.04 1.64 1.58 1ploA5 LEU 83 HB3 0.08 0.03 -0.06 -0.04 1.64 1.65 1ploA5 LEU 83 HG 0.02 0.04 0.06 -0.04 1.64 1.72 1ploA5 LEU 83 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.87 1ploA5 LEU 83 HD23 -0.00 0.03 -0.04 -0.04 0.89 0.83 1ploA5 PRO 84 HA 0.09 0.21 0.34 -0.51 4.44 4.56 1ploA5 PRO 84 HB2 -0.03 -0.15 -0.32 -0.04 2.28 1.75 1ploA5 PRO 84 HB3 0.03 0.04 -0.22 -0.04 2.02 1.83 1ploA5 PRO 84 HG2 -0.03 -0.05 0.04 -0.04 2.03 1.96 1ploA5 PRO 84 HG3 -0.00 0.05 0.01 -0.04 2.03 2.04 1ploA5 PRO 84 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 1ploA5 PRO 84 HD3 0.02 0.22 0.18 -0.04 3.65 4.03 1ploA5 TYR 85 H 0.18 0.83 0.26 -0.55 8.29 9.01 1ploA5 TYR 85 HA -0.22 0.08 0.71 -0.75 4.56 4.37 1ploA5 TYR 85 HB2 -0.08 0.06 0.00 -0.04 3.06 3.01 1ploA5 TYR 85 HB3 0.03 0.02 0.12 -0.04 2.98 3.11 1ploA5 TYR 85 HD2 -0.30 0.01 -0.14 -0.04 7.15 6.69 1ploA5 TYR 85 HE2 -0.14 -0.00 -0.10 -0.04 6.85 6.56 1ploA5 HIS 86 H -0.53 0.21 0.11 -0.55 8.41 7.64 1ploA5 HIS 86 HA -0.44 0.03 0.30 -0.75 4.63 3.77 1ploA5 HIS 86 HB2 -0.25 0.20 -0.24 -0.04 3.26 2.94 1ploA5 HIS 86 HB3 -0.50 0.01 0.15 -0.04 3.20 2.81 1ploA5 HIS 86 HD2 -0.01 0.02 -0.11 -0.04 6.97 6.83 1ploA5 HIS 86 HE1 -0.36 0.01 -0.03 -0.04 7.75 7.33 1ploA5 ASP 87 H -0.24 0.12 -0.49 -0.55 8.40 7.24 1ploA5 ASP 87 HA -0.15 -0.02 0.13 -0.75 4.63 3.84 1ploA5 ASP 87 HB2 -0.27 -0.09 -0.29 -0.04 2.71 2.02 1ploA5 ASP 87 HB3 -0.54 0.28 0.12 -0.04 2.70 2.52 1ploA5 PHE 88 H -0.23 0.53 -0.85 -0.55 8.34 7.24 1ploA5 PHE 88 HA 0.04 0.07 0.79 -0.75 4.62 4.76 1ploA5 PHE 88 HB2 0.12 0.09 0.16 -0.04 3.15 3.48 1ploA5 PHE 88 HB3 0.07 -0.05 0.05 -0.04 3.06 3.10 1ploA5 PHE 88 HD2 0.06 -0.03 -0.10 -0.04 7.28 7.16 1ploA5 PHE 88 HE2 -0.07 -0.08 -0.02 -0.04 7.38 7.17 1ploA5 PHE 88 HZ -0.06 -0.07 0.01 -0.04 7.32 7.16 1ploA5 ILE 89 H 0.18 0.10 0.11 -0.55 8.25 8.09 1ploA5 ILE 89 HA 0.11 0.13 0.49 -0.75 4.18 4.16 1ploA5 ILE 89 HB 0.08 0.02 0.07 -0.04 1.89 2.02 1ploA5 ILE 89 HG12 0.05 -0.01 0.02 -0.04 1.49 1.51 1ploA5 ILE 89 HG13 0.06 -0.06 0.11 -0.04 1.21 1.28 1ploA5 ILE 89 HG23 0.07 -0.02 -0.10 -0.04 0.93 0.84 1ploA5 ILE 89 HD13 0.06 0.02 -0.09 -0.04 0.88 0.83 1ploA5 LEU 90 H 0.08 0.29 0.15 -0.55 8.37 8.33 1ploA5 LEU 90 HA 0.07 0.02 0.53 -0.75 4.35 4.22 1ploA5 LEU 90 HB2 0.12 0.09 -0.39 -0.04 1.64 1.42 1ploA5 LEU 90 HB3 0.07 -0.07 -0.06 -0.04 1.64 1.54 1ploA5 LEU 90 HG 0.11 0.30 0.20 -0.04 1.64 2.21 1ploA5 LEU 90 HD13 0.14 0.00 -0.12 -0.04 0.93 0.91 1ploA5 LEU 90 HD23 0.05 -0.07 0.03 -0.04 0.89 0.87 1ploA5 GLU 91 H 0.04 0.04 0.21 -0.55 8.60 8.34 1ploA5 GLU 91 HA 0.02 0.17 0.57 -0.75 4.29 4.29 1ploA5 GLU 91 HB2 0.02 0.02 0.18 -0.04 2.09 2.27 1ploA5 GLU 91 HB3 0.03 0.15 -0.27 -0.04 1.99 1.86 1ploA5 GLU 91 HG2 0.03 -0.08 -0.09 -0.04 2.34 2.15 1ploA5 GLU 91 HG3 0.02 0.02 -0.19 -0.04 2.34 2.15 1ploA5 ASP 92 H 0.02 0.03 0.23 -0.55 8.40 8.13 1ploA5 ASP 92 HA 0.01 0.18 0.77 -0.75 4.63 4.84 1ploA5 ASP 92 HB2 0.02 -0.09 0.24 -0.04 2.71 2.84 1ploA5 ASP 92 HB3 0.01 0.07 0.31 -0.04 2.70 3.05 1ploA5 ALA 93 H 0.01 -0.02 -0.40 -0.55 8.40 7.44 1ploA5 ALA 93 HA -0.01 0.13 -0.23 -0.75 4.34 3.48 1ploA5 ALA 93 HB3 -0.02 0.01 -0.11 -0.04 1.41 1.25 1ploA5 ALA 94 H 0.00 0.07 -0.38 -0.55 8.40 7.55 1ploA5 ALA 94 HA -0.00 0.06 0.32 -0.75 4.34 3.96 1ploA5 ALA 94 HB3 0.00 0.01 0.05 -0.04 1.41 1.42 1ploA5 SER 95 H -0.00 0.18 -0.38 -0.55 8.46 7.71 1ploA5 SER 95 HA -0.00 0.02 0.47 -0.75 4.49 4.23 1ploA5 SER 95 HB2 -0.00 0.33 0.36 -0.04 3.95 4.60 1ploA5 SER 95 HB3 -0.00 -0.01 0.18 -0.04 3.93 4.06 1ploA5 PRO 96 HA -0.00 0.10 0.20 -0.51 4.44 4.23 1ploA5 PRO 96 HB2 0.00 -0.04 0.06 -0.04 2.28 2.26 1ploA5 PRO 96 HB3 -0.00 0.14 0.15 -0.04 2.02 2.27 1ploA5 PRO 96 HG2 0.00 -0.02 0.03 -0.04 2.03 2.00 1ploA5 PRO 96 HG3 0.00 0.04 0.11 -0.04 2.03 2.14 1ploA5 PRO 96 HD2 0.00 0.00 0.26 -0.04 3.68 3.90 1ploA5 PRO 96 HD3 0.00 0.28 0.33 -0.04 3.65 4.22 1ploA5 LYS 97 H -0.00 0.09 -0.48 -0.55 8.42 7.47 1ploA5 LYS 97 HA -0.01 0.16 0.83 -0.75 4.32 4.54 1ploA5 LYS 97 HB2 0.00 0.02 -0.17 -0.04 1.87 1.68 1ploA5 LYS 97 HB3 -0.01 -0.02 -0.06 -0.04 1.79 1.66 1ploA5 LYS 97 HG2 -0.00 0.00 -0.11 -0.04 1.46 1.31 1ploA5 LYS 97 HG3 -0.02 0.02 -0.14 -0.04 1.46 1.27 1ploA5 LYS 97 HD2 -0.01 0.01 0.08 -0.04 1.69 1.73 1ploA5 LYS 97 HD3 0.01 0.01 -0.05 -0.04 1.68 1.61 1ploA5 LYS 97 HE2 0.01 0.00 -0.07 -0.04 2.99 2.89 1ploA5 LYS 97 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.89 1ploA5 CYS 98 H -0.03 0.18 0.05 -0.55 8.50 8.16 1ploA5 CYS 98 HA -0.02 0.12 0.68 -0.75 4.58 4.60 1ploA5 CYS 98 HB2 -0.02 0.09 0.02 -0.04 2.97 3.02 1ploA5 CYS 98 HB3 -0.05 0.07 0.19 -0.04 2.97 3.14 1ploA5 ILE 99 H -0.02 0.23 0.16 -0.55 8.25 8.07 1ploA5 ILE 99 HA -0.07 0.10 0.44 -0.75 4.18 3.90 1ploA5 ILE 99 HB -0.01 -0.06 0.10 -0.04 1.89 1.89 1ploA5 ILE 99 HG12 -0.01 0.08 0.11 -0.04 1.49 1.62 1ploA5 ILE 99 HG13 -0.01 -0.01 0.06 -0.04 1.21 1.20 1ploA5 ILE 99 HG23 -0.03 0.04 0.03 -0.04 0.93 0.93 1ploA5 ILE 99 HD13 -0.03 0.02 -0.08 -0.04 0.88 0.75 1ploA5 MET 100 H -0.01 -0.07 -0.17 -0.55 8.47 7.68 1ploA5 MET 100 HA 0.08 0.03 0.27 -0.75 4.52 4.14 1ploA5 MET 100 HB2 -0.16 0.01 -0.51 -0.04 2.15 1.45 1ploA5 MET 100 HB3 -0.09 0.05 0.14 -0.04 2.03 2.09 1ploA5 MET 100 HG2 0.02 0.06 -0.11 -0.04 2.63 2.56 1ploA5 MET 100 HG3 -0.12 0.01 -0.10 -0.04 2.56 2.31 1ploA5 MET 100 HE3 0.10 0.03 -0.32 -0.04 2.10 1.87 1ploA5 LYS 101 H 0.09 0.34 0.23 -0.55 8.42 8.53 1ploA5 LYS 101 HA 0.10 0.14 0.87 -0.75 4.32 4.69 1ploA5 LYS 101 HB2 0.02 0.03 0.16 -0.04 1.87 2.03 1ploA5 LYS 101 HB3 -0.01 0.04 0.09 -0.04 1.79 1.87 1ploA5 LYS 101 HG2 0.02 0.04 -0.11 -0.04 1.46 1.37 1ploA5 LYS 101 HG3 0.03 -0.13 -0.20 -0.04 1.46 1.11 1ploA5 LYS 101 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 1ploA5 LYS 101 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 1ploA5 LYS 101 HE2 -0.01 0.04 0.03 -0.04 2.99 3.01 1ploA5 LYS 101 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 1ploA5 GLU 102 H -0.11 0.09 0.17 -0.55 8.60 8.20 1ploA5 GLU 102 HA -2.11 0.06 0.46 -0.75 4.29 1.95 1ploA5 GLU 102 HB2 -0.49 0.02 0.09 -0.04 2.09 1.67 1ploA5 GLU 102 HB3 -0.30 -0.04 0.08 -0.04 1.99 1.70 1ploA5 GLU 102 HG2 -0.44 0.06 -0.31 -0.04 2.34 1.61 1ploA5 GLU 102 HG3 -1.24 0.01 -0.05 -0.04 2.34 1.02 1ploA5 LYS 103 H -0.55 0.42 0.28 -0.55 8.42 8.01 1ploA5 LYS 103 HA -0.12 0.09 0.94 -0.75 4.32 4.47 1ploA5 LYS 103 HB2 0.03 -0.11 0.00 -0.04 1.87 1.75 1ploA5 LYS 103 HB3 0.12 0.02 0.09 -0.04 1.79 1.98 1ploA5 LYS 103 HG2 -0.14 -0.01 -0.04 -0.04 1.46 1.22 1ploA5 LYS 103 HG3 -0.12 -0.01 0.07 -0.04 1.46 1.37 1ploA5 LYS 103 HD2 -0.08 0.07 0.12 -0.04 1.69 1.75 1ploA5 LYS 103 HD3 -0.04 -0.04 -0.02 -0.04 1.68 1.54 1ploA5 LYS 103 HE2 -0.20 0.03 0.03 -0.04 2.99 2.81 1ploA5 LYS 103 HE3 -0.08 -0.02 0.04 -0.04 2.99 2.89 1ploA5 LYS 104 H -0.08 0.14 0.16 -0.55 8.42 8.09 1ploA5 LYS 104 HA -0.02 0.07 0.74 -0.75 4.32 4.35 1ploA5 LYS 104 HB2 -0.04 -0.00 0.06 -0.04 1.87 1.85 1ploA5 LYS 104 HB3 -0.04 -0.00 0.19 -0.04 1.79 1.89 1ploA5 LYS 104 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1ploA5 LYS 104 HG3 -0.01 0.01 -0.33 -0.04 1.46 1.09 1ploA5 LYS 104 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1ploA5 LYS 104 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 1ploA5 LYS 104 HE2 0.00 -0.02 -0.14 -0.04 2.99 2.80 1ploA5 LYS 104 HE3 0.01 -0.01 -0.09 -0.04 2.99 2.86 1ploA5 LYS 105 H 0.03 0.27 0.32 -0.55 8.42 8.49 1ploA5 LYS 105 HA 0.01 0.14 0.79 -0.75 4.32 4.51 1ploA5 LYS 105 HB2 0.08 -0.15 -0.15 -0.04 1.87 1.62 1ploA5 LYS 105 HB3 0.08 0.09 0.03 -0.04 1.79 1.95 1ploA5 LYS 105 HG2 0.03 0.03 0.09 -0.04 1.46 1.57 1ploA5 LYS 105 HG3 -0.02 0.05 0.04 -0.04 1.46 1.49 1ploA5 LYS 105 HD2 -0.05 -0.04 -0.09 -0.04 1.69 1.48 1ploA5 LYS 105 HD3 0.06 -0.02 -0.09 -0.04 1.68 1.60 1ploA5 LYS 105 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1ploA5 LYS 105 HE3 0.11 0.02 -0.02 -0.04 2.99 3.07 1ploA5 PRO 106 HA 0.02 0.01 0.49 -0.51 4.44 4.45 1ploA5 PRO 106 HB2 0.01 0.04 0.02 -0.04 2.28 2.32 1ploA5 PRO 106 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 1ploA5 PRO 106 HG2 0.02 0.04 0.15 -0.04 2.03 2.20 1ploA5 PRO 106 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 1ploA5 PRO 106 HD2 0.02 0.13 0.25 -0.04 3.68 4.04 1ploA5 PRO 106 HD3 0.02 0.15 0.17 -0.04 3.65 3.94 1ploA5 GLY 107 H 0.02 0.13 0.20 -0.55 8.43 8.24 1ploA5 GLY 107 HA2 0.02 -0.03 0.41 -0.51 4.01 3.90 1ploA5 GLY 107 HA3 0.02 0.16 0.62 -0.51 4.01 4.30 1ploA5 GLU 108 H 0.05 0.36 -0.68 -0.55 8.60 7.78 1ploA5 GLU 108 HA 0.06 0.06 0.73 -0.75 4.29 4.40 1ploA5 GLU 108 HB2 0.05 0.02 -0.11 -0.04 2.09 2.01 1ploA5 GLU 108 HB3 0.03 -0.02 -0.26 -0.04 1.99 1.70 1ploA5 GLU 108 HG2 0.06 0.07 -0.24 -0.04 2.34 2.19 1ploA5 GLU 108 HG3 0.14 -0.06 -0.34 -0.04 2.34 2.04 1ploA5 THR 109 H 0.17 0.12 0.21 -0.55 8.28 8.24 1ploA5 THR 109 HA 0.14 0.17 0.94 -0.75 4.39 4.89 1ploA5 THR 109 HB 0.55 -0.09 0.26 -0.04 4.32 5.00 1ploA5 THR 109 HG23 0.14 0.02 -0.04 -0.04 1.22 1.30 1ploA5 PHE 110 H 0.25 0.28 0.17 -0.55 8.34 8.49 1ploA5 PHE 110 HA 0.31 0.16 0.79 -0.75 4.62 5.12 1ploA5 PHE 110 HB2 0.10 -0.01 -0.07 -0.04 3.15 3.13 1ploA5 PHE 110 HB3 0.05 -0.01 0.01 -0.04 3.06 3.06 1ploA5 PHE 110 HD2 0.11 -0.06 -0.32 -0.04 7.28 6.97 1ploA5 PHE 110 HE2 0.19 -0.04 -0.17 -0.04 7.38 7.32 1ploA5 PHE 110 HZ 0.27 -0.03 -0.10 -0.04 7.32 7.42 1ploA5 PHE 111 H -0.07 0.44 0.33 -0.55 8.34 8.49 1ploA5 PHE 111 HA 0.08 0.17 1.05 -0.75 4.62 5.16 1ploA5 PHE 111 HB2 0.18 -0.18 0.28 -0.04 3.15 3.39 1ploA5 PHE 111 HB3 0.15 0.04 -0.08 -0.04 3.06 3.13 1ploA5 PHE 111 HD2 0.30 0.15 -0.32 -0.04 7.28 7.38 1ploA5 PHE 111 HE2 -0.03 0.01 -0.08 -0.04 7.38 7.24 1ploA5 PHE 111 HZ -0.36 -0.01 -0.05 -0.04 7.32 6.86 1ploA5 MET 112 H 0.11 0.42 0.27 -0.55 8.47 8.72 1ploA5 MET 112 HA 0.17 0.24 0.99 -0.75 4.52 5.16 1ploA5 MET 112 HB2 0.42 0.03 -0.14 -0.04 2.15 2.41 1ploA5 MET 112 HB3 0.14 -0.01 0.05 -0.04 2.03 2.17 1ploA5 MET 112 HG2 0.11 -0.07 -0.14 -0.04 2.63 2.49 1ploA5 MET 112 HG3 0.18 0.02 0.03 -0.04 2.56 2.74 1ploA5 MET 112 HE3 0.26 0.02 -0.06 -0.04 2.10 2.27 1ploA5 CYS 113 H 0.08 0.26 0.18 -0.55 8.50 8.46 1ploA5 CYS 113 HA 0.04 -0.00 0.58 -0.75 4.58 4.45 1ploA5 CYS 113 HB2 0.05 0.02 0.16 -0.04 2.97 3.16 1ploA5 CYS 113 HB3 0.04 0.13 -0.07 -0.04 2.97 3.03 1ploA5 SER 114 H 0.02 0.14 0.17 -0.55 8.46 8.24 1ploA5 SER 114 HA -0.02 0.36 1.07 -0.75 4.49 5.14 1ploA5 SER 114 HB2 0.01 -0.24 0.01 -0.04 3.95 3.68 1ploA5 SER 114 HB3 -0.03 0.06 -0.06 -0.04 3.93 3.86 1ploA5 CYS 115 H -0.03 0.68 0.37 -0.55 8.50 8.97 1ploA5 CYS 115 HA -0.01 0.42 0.95 -0.75 4.58 5.18 1ploA5 CYS 115 HB2 -0.01 0.00 -0.36 -0.04 2.97 2.56 1ploA5 CYS 115 HB3 -0.01 0.06 -0.52 -0.04 2.97 2.46 1ploA5 SER 116 H -0.01 0.62 0.01 -0.55 8.46 8.53 1ploA5 SER 116 HA -0.02 0.02 0.97 -0.75 4.49 4.71 1ploA5 SER 116 HB2 -0.02 -0.06 -0.11 -0.04 3.95 3.73 1ploA5 SER 116 HB3 -0.01 0.06 0.18 -0.04 3.93 4.12 1ploA5 SER 117 H -0.01 0.03 -0.07 -0.55 8.46 7.86 1ploA5 SER 117 HA 0.00 0.21 0.92 -0.75 4.49 4.86 1ploA5 SER 117 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 1ploA5 SER 117 HB3 -0.00 -0.04 0.15 -0.04 3.93 3.99 1ploA5 ASP 118 H 0.00 0.12 0.05 -0.55 8.40 8.02 1ploA5 ASP 118 HA 0.01 0.11 0.42 -0.75 4.63 4.42 1ploA5 ASP 118 HB2 0.01 0.01 -0.52 -0.04 2.71 2.16 1ploA5 ASP 118 HB3 0.01 -0.04 -0.07 -0.04 2.70 2.56 1ploA5 GLU 119 H 0.02 0.32 -0.09 -0.55 8.60 8.30 1ploA5 GLU 119 HA 0.01 -0.07 0.29 -0.75 4.29 3.76 1ploA5 GLU 119 HB2 0.01 0.01 -0.18 -0.04 2.09 1.89 1ploA5 GLU 119 HB3 0.00 0.29 -0.05 -0.04 1.99 2.19 1ploA5 GLU 119 HG2 0.00 -0.15 0.23 -0.04 2.34 2.38 1ploA5 GLU 119 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 1ploA5 CYS 120 H 0.00 0.10 -0.26 -0.55 8.50 7.80 1ploA5 CYS 120 HA -0.01 0.20 0.52 -0.75 4.58 4.54 1ploA5 CYS 120 HB2 -0.01 -0.06 -0.02 -0.04 2.97 2.85 1ploA5 CYS 120 HB3 -0.01 -0.01 0.03 -0.04 2.97 2.94 1ploA5 ASN 121 H -0.00 0.09 -0.72 -0.55 8.53 7.35 1ploA5 ASN 121 HA -0.02 0.27 0.69 -0.75 4.76 4.94 1ploA5 ASN 121 HB2 0.01 -0.09 -0.12 -0.04 2.88 2.63 1ploA5 ASN 121 HB3 -0.00 0.04 -0.04 -0.04 2.79 2.75 1ploA5 ASN 121 HD21 -0.01 0.11 -0.08 -0.04 7.03 7.02 1ploA5 ASN 121 HD22 0.00 -0.09 -0.49 -0.04 7.74 7.12 1ploA5 ASP 122 H -0.01 0.14 0.05 -0.55 8.40 8.03 1ploA5 ASP 122 HA -0.01 0.06 0.43 -0.75 4.63 4.35 1ploA5 ASP 122 HB2 -0.00 -0.02 0.15 -0.04 2.71 2.80 1ploA5 ASP 122 HB3 -0.01 0.04 0.12 -0.04 2.70 2.81 1ploA5 ASN 123 H -0.03 0.08 -0.15 -0.55 8.53 7.87 1ploA5 ASN 123 HA -0.06 0.13 1.02 -0.75 4.76 5.10 1ploA5 ASN 123 HB2 -0.05 0.09 0.01 -0.04 2.88 2.89 1ploA5 ASN 123 HB3 -0.02 -0.02 -0.06 -0.04 2.79 2.64 1ploA5 ASN 123 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 1ploA5 ASN 123 HD22 -0.02 0.02 0.01 -0.04 7.74 7.72 1ploA5 ILE 124 H -0.15 0.65 0.19 -0.55 8.25 8.39 1ploA5 ILE 124 HA -0.25 0.21 0.79 -0.75 4.18 4.18 1ploA5 ILE 124 HB -0.66 0.04 -0.17 -0.04 1.89 1.05 1ploA5 ILE 124 HG12 -0.18 -0.02 -0.37 -0.04 1.49 0.88 1ploA5 ILE 124 HG13 -0.28 0.10 0.15 -0.04 1.21 1.14 1ploA5 ILE 124 HG23 -0.12 -0.01 -0.42 -0.04 0.93 0.33 1ploA5 ILE 124 HD13 -0.81 0.00 -0.28 -0.04 0.88 -0.25 1ploA5 ILE 125 H -0.35 0.28 0.03 -0.55 8.25 7.66 1ploA5 ILE 125 HA -0.34 0.06 1.01 -0.75 4.18 4.16 1ploA5 ILE 125 HB -0.20 0.25 0.26 -0.04 1.89 2.16 1ploA5 ILE 125 HG12 -0.27 -0.04 -0.10 -0.04 1.49 1.04 1ploA5 ILE 125 HG13 -0.21 -0.09 -0.65 -0.04 1.21 0.22 1ploA5 ILE 125 HG23 -0.35 -0.02 -0.04 -0.04 0.93 0.48 1ploA5 ILE 125 HD13 -0.12 -0.00 -0.07 -0.04 0.88 0.65 1ploA5 PHE 126 H -0.20 0.36 0.21 -0.55 8.34 8.16 1ploA5 PHE 126 HA -0.06 0.29 0.89 -0.75 4.62 4.99 1ploA5 PHE 126 HB2 -0.18 0.07 -0.19 -0.04 3.15 2.80 1ploA5 PHE 126 HB3 -0.15 -0.02 0.23 -0.04 3.06 3.08 1ploA5 PHE 126 HD2 -0.20 0.09 -0.19 -0.04 7.28 6.93 1ploA5 PHE 126 HE2 -0.58 -0.04 -0.23 -0.04 7.38 6.49 1ploA5 PHE 126 HZ -0.93 -0.07 -0.19 -0.04 7.32 6.08 1ploA5 SER 127 H -0.07 0.17 -0.30 -0.55 8.46 7.71 1ploA5 SER 127 HA 0.01 0.18 0.61 -0.75 4.49 4.53 1ploA5 SER 127 HB2 -0.03 0.31 -0.23 -0.04 3.95 3.96 1ploA5 SER 127 HB3 -0.13 -0.14 0.07 -0.04 3.93 3.69 1ploA5 GLU 128 H -0.03 0.32 0.04 -0.55 8.60 8.38 1ploA5 GLU 128 HA -0.04 0.09 0.39 -0.75 4.29 3.97 1ploA5 GLU 128 HB2 -0.02 0.06 -0.12 -0.04 2.09 1.97 1ploA5 GLU 128 HB3 -0.01 0.05 0.09 -0.04 1.99 2.07 1ploA5 GLU 128 HG2 -0.00 0.02 -0.17 -0.04 2.34 2.14 1ploA5 GLU 128 HG3 -0.00 0.03 -0.02 -0.04 2.34 2.30 1ploA5 GLU 129 H -0.03 0.21 0.32 -0.55 8.60 8.55 1ploA5 GLU 129 HA -0.06 0.22 0.82 -0.75 4.29 4.51 1ploA5 GLU 129 HB2 0.02 0.01 -0.09 -0.04 2.09 1.99 1ploA5 GLU 129 HB3 0.04 -0.06 0.17 -0.04 1.99 2.10 1ploA5 GLU 129 HG2 0.18 0.01 0.07 -0.04 2.34 2.56 1ploA5 GLU 129 HG3 0.14 0.03 0.03 -0.04 2.34 2.49 1ploA5 TYR 130 H -0.45 0.15 -0.29 -0.55 8.29 7.15 1ploA5 TYR 130 HA -0.01 0.02 0.32 -0.75 4.56 4.13 1ploA5 TYR 130 HB2 -0.01 0.22 -0.06 -0.04 3.06 3.17 1ploA5 TYR 130 HB3 -0.01 0.01 0.11 -0.04 2.98 3.05 1ploA5 TYR 130 HD2 -0.01 0.01 -0.20 -0.04 7.15 6.91 1ploA5 TYR 130 HE2 -0.02 0.02 -0.07 -0.04 6.85 6.73 1ploA5 ASN 131 H 0.01 0.15 0.10 -0.55 8.53 8.25 1ploA5 ASN 131 HA 0.02 0.04 0.33 -0.75 4.76 4.39 1ploA5 ASN 131 HB2 0.06 0.20 -0.05 -0.04 2.88 3.05 1ploA5 ASN 131 HB3 0.03 0.02 0.20 -0.04 2.79 3.00 1ploA5 ASN 131 HD21 0.05 0.05 -0.10 -0.04 7.03 6.99 1ploA5 ASN 131 HD22 0.04 -0.01 -0.05 -0.04 7.74 7.69 1ploA5 THR 132 H 0.02 0.02 -0.43 -0.55 8.28 7.34 1ploA5 THR 132 HA 0.03 -0.05 0.26 -0.75 4.39 3.87 1ploA5 THR 132 HB 0.02 0.16 -0.31 -0.04 4.32 4.15 1ploA5 THR 132 HG23 0.01 0.00 0.06 -0.04 1.22 1.26 1ploA5 SER 133 H 0.08 0.45 -0.38 -0.55 8.46 8.07 1ploA5 SER 133 HA 0.05 -0.02 0.37 -0.75 4.49 4.13 1ploA5 SER 133 HB2 0.02 0.12 0.22 -0.04 3.95 4.27 1ploA5 SER 133 HB3 0.04 -0.11 0.07 -0.04 3.93 3.89 1ploA5 ASN 134 H 0.04 0.13 -0.05 -0.55 8.53 8.10 1ploA5 ASN 134 HA 0.02 -0.01 0.35 -0.75 4.76 4.37 1ploA5 ASN 134 HB2 0.03 -0.02 0.20 -0.04 2.88 3.04 1ploA5 ASN 134 HB3 0.02 -0.08 0.02 -0.04 2.79 2.70 1ploA5 ASN 134 HD21 0.02 -0.04 0.04 -0.04 7.03 7.00 1ploA5 ASN 134 HD22 0.01 -0.05 0.03 -0.04 7.74 7.69 1ploA5 PRO 135 HA 0.00 0.09 0.67 -0.51 4.44 4.70 1ploA5 PRO 135 HB2 -0.00 -0.02 -0.06 -0.04 2.28 2.16 1ploA5 PRO 135 HB3 0.00 -0.00 0.01 -0.04 2.02 1.99 1ploA5 PRO 135 HG2 -0.00 0.02 -0.03 -0.04 2.03 1.98 1ploA5 PRO 135 HG3 0.01 -0.00 -0.01 -0.04 2.03 1.99 1ploA5 PRO 135 HD2 0.02 0.04 -0.13 -0.04 3.68 3.57 1ploA5 PRO 135 HD3 0.02 0.02 0.09 -0.04 3.65 3.74 1ploA5 ASP 136 H -0.00 0.04 0.06 -0.55 8.40 7.96 1ploA5 ASP 136 HA -0.01 0.11 0.33 -0.75 4.63 4.31 1ploA5 ASP 136 HB2 0.00 -0.07 0.05 -0.04 2.71 2.66 1ploA5 ASP 136 HB3 0.01 0.38 -0.28 -0.04 2.70 2.76