============================================================================= 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 24.444 -0.211 -1.706 -99.200 -91.000 PHE 16 1.000 6.938 -6.211 7.051 -99.200 -91.000 PHE 21 1.000 -7.021 -5.069 15.761 -99.200 -91.000 TRP 51 1.040 -9.523 0.505 4.702 -99.200 -91.000 TRP6 51 1.020 -11.690 0.040 3.794 -99.200 -91.000 HIS 65 0.900 4.238 -10.498 -2.834 -99.200 -91.000 TYR 71 0.840 -0.507 -10.653 -0.743 -99.200 -91.000 HIS 72 0.900 -4.370 -13.397 0.791 -99.200 -91.000 PHE 74 1.000 -7.325 -12.674 -5.390 -99.200 -91.000 PHE 96 1.000 -7.105 -7.795 1.011 -99.200 -91.000 PHE 97 1.000 -8.712 0.477 -2.052 -99.200 -91.000 PHE 112 1.000 -9.462 3.182 0.142 -99.200 -91.000 TYR 116 0.840 -5.450 11.752 -11.678 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ploA4 VAL 15 HA -0.00 -0.03 0.18 -0.75 4.13 3.52 1ploA4 VAL 15 HB -0.00 -0.10 0.09 -0.04 2.12 2.07 1ploA4 VAL 15 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 1ploA4 VAL 15 HG23 -0.00 0.00 0.03 -0.04 0.95 0.94 1ploA4 THR 16 H -0.01 0.12 0.08 -0.55 8.28 7.93 1ploA4 THR 16 HA -0.01 0.02 0.53 -0.75 4.39 4.18 1ploA4 THR 16 HB -0.01 0.02 0.13 -0.04 4.32 4.42 1ploA4 THR 16 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 1ploA4 ASP 17 H -0.01 0.11 0.04 -0.55 8.40 8.00 1ploA4 ASP 17 HA -0.01 0.14 0.64 -0.75 4.63 4.64 1ploA4 ASP 17 HB2 -0.01 0.15 -0.37 -0.04 2.71 2.44 1ploA4 ASP 17 HB3 -0.01 -0.02 0.11 -0.04 2.70 2.74 1ploA4 ASN 18 H -0.01 0.27 0.09 -0.55 8.53 8.32 1ploA4 ASN 18 HA -0.01 0.18 0.70 -0.75 4.76 4.88 1ploA4 ASN 18 HB2 -0.01 -0.12 0.10 -0.04 2.88 2.81 1ploA4 ASN 18 HB3 -0.01 0.14 -0.21 -0.04 2.79 2.67 1ploA4 ASN 18 HD21 -0.01 0.06 -0.06 -0.04 7.03 6.97 1ploA4 ASN 18 HD22 -0.01 0.07 -0.06 -0.04 7.74 7.70 1ploA4 ALA 19 H -0.01 0.09 0.17 -0.55 8.40 8.10 1ploA4 ALA 19 HA -0.04 0.23 0.82 -0.75 4.34 4.60 1ploA4 ALA 19 HB3 -0.02 0.04 -0.00 -0.04 1.41 1.38 1ploA4 GLY 20 H -0.01 -0.03 0.14 -0.55 8.43 7.98 1ploA4 GLY 20 HA2 -0.02 0.18 0.38 -0.51 4.01 4.04 1ploA4 GLY 20 HA3 -0.01 -0.06 0.34 -0.51 4.01 3.77 1ploA4 ALA 21 H -0.02 -0.14 -0.72 -0.55 8.40 6.97 1ploA4 ALA 21 HA -0.02 0.02 0.32 -0.75 4.34 3.90 1ploA4 ALA 21 HB3 -0.03 -0.01 -0.07 -0.04 1.41 1.26 1ploA4 VAL 22 H -0.06 0.29 -0.38 -0.55 8.24 7.54 1ploA4 VAL 22 HA -0.09 0.19 0.79 -0.75 4.13 4.27 1ploA4 VAL 22 HB -0.15 -0.11 0.15 -0.04 2.12 1.97 1ploA4 VAL 22 HG13 -0.06 0.02 -0.24 -0.04 0.97 0.65 1ploA4 VAL 22 HG23 -0.10 0.03 0.04 -0.04 0.95 0.87 1ploA4 LYS 23 H -0.30 -0.02 0.07 -0.55 8.42 7.62 1ploA4 LYS 23 HA -0.51 -0.12 0.40 -0.75 4.32 3.34 1ploA4 LYS 23 HB2 -0.10 0.36 0.00 -0.04 1.87 2.09 1ploA4 LYS 23 HB3 -0.10 -0.03 0.01 -0.04 1.79 1.63 1ploA4 LYS 23 HG2 -0.13 -0.05 -0.00 -0.04 1.46 1.24 1ploA4 LYS 23 HG3 -0.12 -0.09 -0.33 -0.04 1.46 0.88 1ploA4 LYS 23 HD2 -0.05 -0.13 -0.02 -0.04 1.69 1.45 1ploA4 LYS 23 HD3 -0.05 0.04 -0.25 -0.04 1.68 1.38 1ploA4 LYS 23 HE2 -0.02 -0.06 -0.09 -0.04 2.99 2.78 1ploA4 LYS 23 HE3 -0.04 0.08 -0.06 -0.04 2.99 2.93 1ploA4 PHE 24 H -0.64 0.00 0.12 -0.55 8.34 7.27 1ploA4 PHE 24 HA 0.00 0.09 0.46 -0.75 4.62 4.42 1ploA4 PHE 24 HB2 0.00 0.03 0.10 -0.04 3.15 3.24 1ploA4 PHE 24 HB3 0.00 -0.02 0.04 -0.04 3.06 3.04 1ploA4 PHE 24 HD2 0.00 0.04 0.03 -0.04 7.28 7.32 1ploA4 PHE 24 HE2 0.00 0.00 0.01 -0.04 7.38 7.35 1ploA4 PHE 24 HZ 0.00 -0.01 0.01 -0.04 7.32 7.29 1ploA4 PRO 25 HA 0.07 0.01 0.41 -0.51 4.44 4.42 1ploA4 PRO 25 HB2 0.04 0.15 -0.16 -0.04 2.28 2.28 1ploA4 PRO 25 HB3 0.07 0.03 0.02 -0.04 2.02 2.09 1ploA4 PRO 25 HG2 0.05 0.00 -0.03 -0.04 2.03 2.00 1ploA4 PRO 25 HG3 0.10 0.02 0.02 -0.04 2.03 2.13 1ploA4 PRO 25 HD2 0.08 -0.12 0.13 -0.04 3.68 3.72 1ploA4 PRO 25 HD3 0.33 0.08 0.15 -0.04 3.65 4.17 1ploA4 GLN 26 H 0.04 0.09 0.14 -0.55 8.47 8.18 1ploA4 GLN 26 HA 0.02 0.08 0.44 -0.75 4.36 4.14 1ploA4 GLN 26 HB2 0.03 0.07 0.12 -0.04 2.15 2.32 1ploA4 GLN 26 HB3 0.03 0.05 0.06 -0.04 2.02 2.13 1ploA4 GLN 26 HG2 0.03 0.05 -0.32 -0.04 2.40 2.12 1ploA4 GLN 26 HG3 0.02 -0.10 -0.07 -0.04 2.39 2.20 1ploA4 GLN 26 HE21 0.03 0.14 0.01 -0.04 6.97 7.11 1ploA4 GLN 26 HE22 0.03 -0.09 -0.01 -0.04 7.69 7.58 1ploA4 LEU 27 H 0.01 0.10 0.14 -0.55 8.37 8.08 1ploA4 LEU 27 HA 0.03 0.09 0.78 -0.75 4.35 4.49 1ploA4 LEU 27 HB2 0.01 -0.09 0.03 -0.04 1.64 1.55 1ploA4 LEU 27 HB3 0.02 -0.04 -0.14 -0.04 1.64 1.43 1ploA4 LEU 27 HG 0.01 0.05 -0.31 -0.04 1.64 1.36 1ploA4 LEU 27 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.77 1ploA4 LEU 27 HD23 -0.00 -0.03 -0.15 -0.04 0.89 0.66 1ploA4 CYS 28 H 0.05 0.48 0.13 -0.55 8.50 8.62 1ploA4 CYS 28 HA 0.04 0.12 0.47 -0.75 4.58 4.45 1ploA4 CYS 28 HB2 0.06 0.08 -0.58 -0.04 2.97 2.49 1ploA4 CYS 28 HB3 0.11 0.02 -0.19 -0.04 2.97 2.87 1ploA4 LYS 29 H 0.06 0.12 0.08 -0.55 8.42 8.12 1ploA4 LYS 29 HA 0.08 0.25 0.74 -0.75 4.32 4.63 1ploA4 LYS 29 HB2 0.03 -0.06 0.03 -0.04 1.87 1.83 1ploA4 LYS 29 HB3 0.03 -0.04 -0.10 -0.04 1.79 1.64 1ploA4 LYS 29 HG2 0.02 -0.06 -0.14 -0.04 1.46 1.25 1ploA4 LYS 29 HG3 0.04 0.16 -0.40 -0.04 1.46 1.21 1ploA4 LYS 29 HD2 0.04 -0.09 -0.35 -0.04 1.69 1.24 1ploA4 LYS 29 HD3 0.02 -0.08 -0.06 -0.04 1.68 1.52 1ploA4 LYS 29 HE2 0.02 0.05 -0.33 -0.04 2.99 2.69 1ploA4 LYS 29 HE3 0.02 -0.01 -0.15 -0.04 2.99 2.82 1ploA4 PHE 30 H 0.17 0.50 0.10 -0.55 8.34 8.55 1ploA4 PHE 30 HA 0.03 0.21 0.80 -0.75 4.62 4.91 1ploA4 PHE 30 HB2 0.03 0.06 -0.26 -0.04 3.15 2.94 1ploA4 PHE 30 HB3 0.02 0.01 0.14 -0.04 3.06 3.19 1ploA4 PHE 30 HD2 0.03 -0.01 0.01 -0.04 7.28 7.27 1ploA4 PHE 30 HE2 0.04 0.00 0.03 -0.04 7.38 7.42 1ploA4 PHE 30 HZ 0.05 -0.00 0.01 -0.04 7.32 7.34 1ploA4 CYS 31 H -0.10 0.17 0.07 -0.55 8.50 8.09 1ploA4 CYS 31 HA 0.05 0.17 0.75 -0.75 4.58 4.81 1ploA4 CYS 31 HB2 -0.04 0.06 0.04 -0.04 2.97 2.99 1ploA4 CYS 31 HB3 -0.00 0.01 0.10 -0.04 2.97 3.04 1ploA4 ASP 32 H -0.39 0.26 0.08 -0.55 8.40 7.80 1ploA4 ASP 32 HA -0.27 0.02 0.29 -0.75 4.63 3.93 1ploA4 ASP 32 HB2 0.01 0.01 -0.59 -0.04 2.71 2.10 1ploA4 ASP 32 HB3 -0.03 0.14 0.30 -0.04 2.70 3.07 1ploA4 VAL 33 H -0.06 0.11 0.18 -0.55 8.24 7.91 1ploA4 VAL 33 HA -0.11 0.06 0.63 -0.75 4.13 3.96 1ploA4 VAL 33 HB -0.16 0.02 -0.02 -0.04 2.12 1.92 1ploA4 VAL 33 HG13 -0.04 -0.02 -0.03 -0.04 0.97 0.84 1ploA4 VAL 33 HG23 -0.08 0.00 0.12 -0.04 0.95 0.94 1ploA4 ARG 34 H -0.15 0.72 0.41 -0.55 8.46 8.88 1ploA4 ARG 34 HA -0.13 0.11 0.87 -0.75 4.34 4.43 1ploA4 ARG 34 HB2 -0.03 0.08 -0.24 -0.04 1.90 1.66 1ploA4 ARG 34 HB3 -0.04 -0.02 0.08 -0.04 1.80 1.79 1ploA4 ARG 34 HG2 0.07 0.14 0.09 -0.04 1.67 1.93 1ploA4 ARG 34 HG3 0.06 0.01 0.15 -0.04 1.67 1.85 1ploA4 ARG 34 HD2 0.02 0.00 0.03 -0.04 3.22 3.23 1ploA4 ARG 34 HD3 0.02 -0.11 0.04 -0.04 3.22 3.13 1ploA4 PHE 35 H 0.17 0.11 0.20 -0.55 8.34 8.27 1ploA4 PHE 35 HA -0.05 0.08 0.64 -0.75 4.62 4.54 1ploA4 PHE 35 HB2 -0.02 -0.02 0.17 -0.04 3.15 3.23 1ploA4 PHE 35 HB3 -0.03 0.06 0.13 -0.04 3.06 3.18 1ploA4 PHE 35 HD2 -0.02 0.02 0.10 -0.04 7.28 7.33 1ploA4 PHE 35 HE2 -0.01 0.01 0.01 -0.04 7.38 7.34 1ploA4 PHE 35 HZ -0.01 0.01 -0.01 -0.04 7.32 7.26 1ploA4 SER 36 H 0.07 0.66 0.45 -0.55 8.46 9.09 1ploA4 SER 36 HA 0.06 0.11 0.76 -0.75 4.49 4.67 1ploA4 SER 36 HB2 -0.02 -0.01 -0.30 -0.04 3.95 3.58 1ploA4 SER 36 HB3 0.10 -0.09 -0.02 -0.04 3.93 3.88 1ploA4 THR 37 H 0.07 0.04 0.16 -0.55 8.28 8.00 1ploA4 THR 37 HA 0.07 0.20 0.80 -0.75 4.39 4.72 1ploA4 THR 37 HB 0.03 -0.01 -0.01 -0.04 4.32 4.29 1ploA4 THR 37 HG23 0.03 0.00 0.06 -0.04 1.22 1.27 1ploA4 CYS 38 H 0.09 -0.10 0.08 -0.55 8.50 8.02 1ploA4 CYS 38 HA -0.01 -0.01 0.38 -0.75 4.58 4.18 1ploA4 CYS 38 HB2 -0.02 -0.01 0.11 -0.04 2.97 3.01 1ploA4 CYS 38 HB3 0.00 0.01 0.09 -0.04 2.97 3.03 1ploA4 ASP 39 H -0.02 0.06 0.19 -0.55 8.40 8.08 1ploA4 ASP 39 HA 0.04 0.16 0.55 -0.75 4.63 4.62 1ploA4 ASP 39 HB2 -0.00 -0.16 0.22 -0.04 2.71 2.73 1ploA4 ASP 39 HB3 0.02 0.02 -0.00 -0.04 2.70 2.70 1ploA4 ASN 40 H -0.08 0.04 0.08 -0.55 8.53 8.03 1ploA4 ASN 40 HA -0.10 -0.01 0.34 -0.75 4.76 4.24 1ploA4 ASN 40 HB2 -0.15 -0.05 -0.04 -0.04 2.88 2.60 1ploA4 ASN 40 HB3 -0.30 0.12 -0.17 -0.04 2.79 2.40 1ploA4 ASN 40 HD21 -0.08 -0.02 0.04 -0.04 7.03 6.92 1ploA4 ASN 40 HD22 -0.07 0.03 -0.01 -0.04 7.74 7.64 1ploA4 GLN 41 H -0.06 0.09 -0.03 -0.55 8.47 7.92 1ploA4 GLN 41 HA -0.00 0.18 0.40 -0.75 4.36 4.18 1ploA4 GLN 41 HB2 0.01 0.06 0.13 -0.04 2.15 2.31 1ploA4 GLN 41 HB3 -0.01 -0.01 0.04 -0.04 2.02 2.00 1ploA4 GLN 41 HG2 -0.03 -0.10 0.04 -0.04 2.40 2.27 1ploA4 GLN 41 HG3 -0.01 0.03 0.11 -0.04 2.39 2.48 1ploA4 GLN 41 HE21 -0.01 0.00 0.02 -0.04 6.97 6.95 1ploA4 GLN 41 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 1ploA4 LYS 42 H -0.15 0.70 -0.40 -0.55 8.42 8.01 1ploA4 LYS 42 HA 0.00 0.10 0.54 -0.75 4.32 4.21 1ploA4 LYS 42 HB2 -0.08 -0.07 -0.03 -0.04 1.87 1.65 1ploA4 LYS 42 HB3 -0.04 0.01 -0.02 -0.04 1.79 1.70 1ploA4 LYS 42 HG2 -0.02 0.11 -0.01 -0.04 1.46 1.50 1ploA4 LYS 42 HG3 -0.04 -0.17 -0.86 -0.04 1.46 0.35 1ploA4 LYS 42 HD2 -0.02 -0.00 -0.08 -0.04 1.69 1.54 1ploA4 LYS 42 HD3 -0.04 -0.02 -0.09 -0.04 1.68 1.49 1ploA4 LYS 42 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 1ploA4 LYS 42 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.89 1ploA4 SER 43 H -0.16 0.27 0.15 -0.55 8.46 8.17 1ploA4 SER 43 HA -0.21 0.05 0.65 -0.75 4.49 4.22 1ploA4 SER 43 HB2 -0.07 0.18 0.18 -0.04 3.95 4.21 1ploA4 SER 43 HB3 -0.04 -0.03 -0.27 -0.04 3.93 3.55 1ploA4 CYS 44 H -0.23 0.69 0.37 -0.55 8.50 8.77 1ploA4 CYS 44 HA -0.16 0.14 0.77 -0.75 4.58 4.57 1ploA4 CYS 44 HB2 -0.45 0.06 -0.35 -0.04 2.97 2.19 1ploA4 CYS 44 HB3 -0.30 -0.01 -0.09 -0.04 2.97 2.53 1ploA4 MET 45 H -0.09 0.17 0.18 -0.55 8.47 8.18 1ploA4 MET 45 HA -0.05 0.19 1.07 -0.75 4.52 4.96 1ploA4 MET 45 HB2 -0.04 -0.02 0.07 -0.04 2.15 2.12 1ploA4 MET 45 HB3 -0.03 0.07 0.04 -0.04 2.03 2.07 1ploA4 MET 45 HG2 -0.04 0.05 -0.20 -0.04 2.63 2.40 1ploA4 MET 45 HG3 -0.06 -0.11 -0.27 -0.04 2.56 2.08 1ploA4 MET 45 HE3 -0.03 -0.00 -0.09 -0.04 2.10 1.93 1ploA4 SER 46 H -0.02 0.79 0.37 -0.55 8.46 9.05 1ploA4 SER 46 HA -0.01 0.01 0.46 -0.75 4.49 4.19 1ploA4 SER 46 HB2 -0.00 -0.14 0.10 -0.04 3.95 3.87 1ploA4 SER 46 HB3 -0.01 0.25 0.22 -0.04 3.93 4.35 1ploA4 ASN 47 H 0.00 0.06 0.21 -0.55 8.53 8.25 1ploA4 ASN 47 HA 0.00 0.24 0.77 -0.75 4.76 5.02 1ploA4 ASN 47 HB2 0.01 -0.04 0.17 -0.04 2.88 2.98 1ploA4 ASN 47 HB3 0.01 0.05 0.02 -0.04 2.79 2.82 1ploA4 ASN 47 HD21 0.01 -0.05 0.06 -0.04 7.03 7.00 1ploA4 ASN 47 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.69 1ploA4 CYS 48 H 0.01 -0.01 0.12 -0.55 8.50 8.07 1ploA4 CYS 48 HA 0.02 0.13 0.39 -0.75 4.58 4.36 1ploA4 CYS 48 HB2 0.03 0.06 0.04 -0.04 2.97 3.06 1ploA4 CYS 48 HB3 0.02 0.07 0.13 -0.04 2.97 3.15 1ploA4 SER 49 H 0.01 -0.04 -0.39 -0.55 8.46 7.50 1ploA4 SER 49 HA 0.01 -0.04 0.15 -0.75 4.49 3.86 1ploA4 SER 49 HB2 0.01 0.07 -0.35 -0.04 3.95 3.64 1ploA4 SER 49 HB3 0.01 0.24 -0.07 -0.04 3.93 4.07 1ploA4 ILE 50 H 0.03 -0.06 -0.46 -0.55 8.25 7.21 1ploA4 ILE 50 HA 0.03 0.20 0.76 -0.75 4.18 4.42 1ploA4 ILE 50 HB 0.07 -0.12 -0.03 -0.04 1.89 1.77 1ploA4 ILE 50 HG12 0.03 0.09 -0.11 -0.04 1.49 1.46 1ploA4 ILE 50 HG13 0.03 -0.03 -0.36 -0.04 1.21 0.81 1ploA4 ILE 50 HG23 0.06 0.04 -0.12 -0.04 0.93 0.88 1ploA4 ILE 50 HD13 0.05 -0.00 0.00 -0.04 0.88 0.88 1ploA4 THR 51 H 0.03 0.24 0.10 -0.55 8.28 8.10 1ploA4 THR 51 HA 0.06 0.10 0.60 -0.75 4.39 4.39 1ploA4 THR 51 HB 0.02 0.01 0.09 -0.04 4.32 4.41 1ploA4 THR 51 HG23 0.02 -0.00 -0.23 -0.04 1.22 0.97 1ploA4 SER 52 H 0.08 0.80 0.37 -0.55 8.46 9.16 1ploA4 SER 52 HA 0.01 0.13 0.86 -0.75 4.49 4.74 1ploA4 SER 52 HB2 0.06 0.01 -0.23 -0.04 3.95 3.75 1ploA4 SER 52 HB3 0.07 -0.02 -0.03 -0.04 3.93 3.91 1ploA4 ILE 53 H -0.01 0.12 0.08 -0.55 8.25 7.89 1ploA4 ILE 53 HA 0.01 0.01 0.49 -0.75 4.18 3.94 1ploA4 ILE 53 HB 0.00 -0.06 0.04 -0.04 1.89 1.83 1ploA4 ILE 53 HG12 0.01 0.23 -0.26 -0.04 1.49 1.42 1ploA4 ILE 53 HG13 0.02 0.09 -0.20 -0.04 1.21 1.07 1ploA4 ILE 53 HG23 -0.02 -0.02 0.04 -0.04 0.93 0.89 1ploA4 ILE 53 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.78 1ploA4 CYS 54 H 0.02 0.29 0.22 -0.55 8.50 8.48 1ploA4 CYS 54 HA -0.03 -0.06 0.32 -0.75 4.58 4.06 1ploA4 CYS 54 HB2 0.06 0.01 0.02 -0.04 2.97 3.02 1ploA4 CYS 54 HB3 0.03 0.14 -0.08 -0.04 2.97 3.03 1ploA4 GLU 55 H -0.04 0.06 0.14 -0.55 8.60 8.22 1ploA4 GLU 55 HA -0.02 0.07 0.37 -0.75 4.29 3.95 1ploA4 GLU 55 HB2 -0.04 0.02 0.16 -0.04 2.09 2.18 1ploA4 GLU 55 HB3 -0.00 -0.11 0.19 -0.04 1.99 2.02 1ploA4 GLU 55 HG2 -0.00 0.01 -0.20 -0.04 2.34 2.10 1ploA4 GLU 55 HG3 -0.02 0.01 0.03 -0.04 2.34 2.33 1ploA4 LYS 56 H 0.01 0.02 -0.03 -0.55 8.42 7.87 1ploA4 LYS 56 HA 0.01 0.21 0.73 -0.75 4.32 4.51 1ploA4 LYS 56 HB2 0.01 -0.04 0.07 -0.04 1.87 1.87 1ploA4 LYS 56 HB3 0.01 -0.07 0.04 -0.04 1.79 1.73 1ploA4 LYS 56 HG2 0.00 0.03 -0.01 -0.04 1.46 1.45 1ploA4 LYS 56 HG3 0.01 0.01 -0.22 -0.04 1.46 1.21 1ploA4 LYS 56 HD2 0.02 -0.02 0.01 -0.04 1.69 1.66 1ploA4 LYS 56 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 1ploA4 LYS 56 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1ploA4 LYS 56 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1ploA4 PRO 57 HA 0.03 0.06 0.45 -0.51 4.44 4.47 1ploA4 PRO 57 HB2 0.03 0.09 -0.02 -0.04 2.28 2.34 1ploA4 PRO 57 HB3 0.05 0.03 0.08 -0.04 2.02 2.14 1ploA4 PRO 57 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 1ploA4 PRO 57 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 1ploA4 PRO 57 HD2 0.01 0.01 0.23 -0.04 3.68 3.90 1ploA4 PRO 57 HD3 0.02 0.26 0.22 -0.04 3.65 4.11 1ploA4 GLN 58 H 0.01 0.03 -0.16 -0.55 8.47 7.81 1ploA4 GLN 58 HA 0.01 0.10 0.37 -0.75 4.36 4.09 1ploA4 GLN 58 HB2 -0.01 -0.01 0.01 -0.04 2.15 2.10 1ploA4 GLN 58 HB3 -0.00 0.00 0.06 -0.04 2.02 2.04 1ploA4 GLN 58 HG2 -0.00 -0.14 -0.04 -0.04 2.40 2.17 1ploA4 GLN 58 HG3 -0.02 0.01 -0.24 -0.04 2.39 2.09 1ploA4 GLN 58 HE21 -0.02 -0.04 -0.05 -0.04 6.97 6.82 1ploA4 GLN 58 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.64 1ploA4 GLU 59 H 0.01 -0.05 -0.52 -0.55 8.60 7.49 1ploA4 GLU 59 HA -0.03 -0.04 0.02 -0.75 4.29 3.49 1ploA4 GLU 59 HB2 0.04 0.20 -0.10 -0.04 2.09 2.18 1ploA4 GLU 59 HB3 0.07 0.04 -0.47 -0.04 1.99 1.58 1ploA4 GLU 59 HG2 -0.03 -0.13 -0.29 -0.04 2.34 1.84 1ploA4 GLU 59 HG3 -0.00 -0.11 -0.10 -0.04 2.34 2.08 1ploA4 VAL 60 H 0.04 0.51 0.30 -0.55 8.24 8.53 1ploA4 VAL 60 HA 0.04 0.22 0.77 -0.75 4.13 4.41 1ploA4 VAL 60 HB 0.04 0.28 0.21 -0.04 2.12 2.61 1ploA4 VAL 60 HG13 0.02 0.00 -0.09 -0.04 0.97 0.86 1ploA4 VAL 60 HG23 0.07 -0.05 -0.02 -0.04 0.95 0.91 1ploA4 CYS 61 H 0.05 0.81 0.42 -0.55 8.50 9.22 1ploA4 CYS 61 HA 0.07 0.09 0.88 -0.75 4.58 4.87 1ploA4 CYS 61 HB2 0.04 0.04 0.20 -0.04 2.97 3.21 1ploA4 CYS 61 HB3 0.04 -0.09 -0.03 -0.04 2.97 2.85 1ploA4 VAL 62 H 0.03 0.32 0.19 -0.55 8.24 8.23 1ploA4 VAL 62 HA 0.01 0.39 1.22 -0.75 4.13 5.00 1ploA4 VAL 62 HB -0.10 0.08 0.21 -0.04 2.12 2.28 1ploA4 VAL 62 HG13 -0.17 0.02 -0.05 -0.04 0.97 0.73 1ploA4 VAL 62 HG23 0.02 0.00 -0.24 -0.04 0.95 0.69 1ploA4 ALA 63 H 0.04 0.41 0.31 -0.55 8.40 8.61 1ploA4 ALA 63 HA 0.00 0.18 1.10 -0.75 4.34 4.87 1ploA4 ALA 63 HB3 0.04 -0.01 -0.00 -0.04 1.41 1.40 1ploA4 VAL 64 H 0.00 0.58 0.37 -0.55 8.24 8.65 1ploA4 VAL 64 HA 0.07 0.38 1.04 -0.75 4.13 4.86 1ploA4 VAL 64 HB -0.65 -0.01 0.02 -0.04 2.12 1.45 1ploA4 VAL 64 HG13 0.23 -0.02 -0.28 -0.04 0.97 0.86 1ploA4 VAL 64 HG23 0.01 -0.06 0.10 -0.04 0.95 0.95 1ploA4 TRP 65 H 0.24 0.29 0.28 -0.55 7.97 8.23 1ploA4 TRP 65 HA -0.11 0.21 1.05 -0.75 4.62 5.01 1ploA4 TRP 65 HB2 -0.06 -0.02 -0.07 -0.04 3.23 3.04 1ploA4 TRP 65 HB3 0.14 -0.04 0.13 -0.04 3.23 3.43 1ploA4 TRP 65 HD1 -0.14 -0.08 -0.11 -0.04 7.22 6.85 1ploA4 TRP 65 HE1 -0.10 0.09 -0.16 -0.04 10.20 10.00 1ploA4 TRP 65 HE3 0.28 -0.08 -0.15 -0.04 7.59 7.60 1ploA4 TRP 65 HZ2 0.01 -0.01 -0.16 -0.04 7.44 7.24 1ploA4 TRP 65 HZ3 0.19 -0.00 -0.06 -0.04 7.13 7.22 1ploA4 TRP 65 HH2 0.10 -0.01 -0.09 -0.04 7.19 7.15 1ploA4 ARG 66 H -0.81 0.74 0.43 -0.55 8.46 8.26 1ploA4 ARG 66 HA -0.45 0.47 1.15 -0.75 4.34 4.77 1ploA4 ARG 66 HB2 -0.37 -0.02 0.14 -0.04 1.90 1.60 1ploA4 ARG 66 HB3 -0.25 -0.05 -0.07 -0.04 1.80 1.40 1ploA4 ARG 66 HG2 -0.65 -0.01 -0.14 -0.04 1.67 0.83 1ploA4 ARG 66 HG3 -0.62 -0.09 -0.75 -0.04 1.67 0.17 1ploA4 ARG 66 HD2 -0.22 0.00 -0.17 -0.04 3.22 2.79 1ploA4 ARG 66 HD3 -0.19 -0.01 -0.17 -0.04 3.22 2.82 1ploA4 LYS 67 H -0.47 0.48 0.28 -0.55 8.42 8.16 1ploA4 LYS 67 HA -0.40 0.30 1.04 -0.75 4.32 4.50 1ploA4 LYS 67 HB2 -1.14 0.02 -0.21 -0.04 1.87 0.51 1ploA4 LYS 67 HB3 -0.26 0.03 0.08 -0.04 1.79 1.60 1ploA4 LYS 67 HG2 0.03 0.03 -0.55 -0.04 1.46 0.92 1ploA4 LYS 67 HG3 -0.04 -0.05 -0.27 -0.04 1.46 1.06 1ploA4 LYS 67 HD2 0.55 0.01 -0.16 -0.04 1.69 2.05 1ploA4 LYS 67 HD3 0.48 0.01 -0.13 -0.04 1.68 2.01 1ploA4 LYS 67 HE2 0.11 -0.02 -0.23 -0.04 2.99 2.81 1ploA4 LYS 67 HE3 0.19 -0.02 -0.12 -0.04 2.99 2.99 1ploA4 ASN 68 H -0.11 0.40 0.24 -0.55 8.53 8.51 1ploA4 ASN 68 HA -0.02 0.09 0.76 -0.75 4.76 4.83 1ploA4 ASN 68 HB2 -0.03 -0.25 0.32 -0.04 2.88 2.88 1ploA4 ASN 68 HB3 -0.01 0.09 0.14 -0.04 2.79 2.97 1ploA4 ASN 68 HD21 -0.02 -0.04 0.06 -0.04 7.03 6.98 1ploA4 ASN 68 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 1ploA4 ASP 69 H -0.01 -0.20 0.22 -0.55 8.40 7.86 1ploA4 ASP 69 HA 0.03 0.17 0.48 -0.75 4.63 4.55 1ploA4 ASP 69 HB2 0.02 0.02 -0.03 -0.04 2.71 2.68 1ploA4 ASP 69 HB3 0.01 -0.10 -0.16 -0.04 2.70 2.42 1ploA4 GLU 70 H 0.00 -0.01 0.23 -0.55 8.60 8.27 1ploA4 GLU 70 HA 0.01 0.27 0.89 -0.75 4.29 4.71 1ploA4 GLU 70 HB2 0.01 0.04 0.16 -0.04 2.09 2.26 1ploA4 GLU 70 HB3 0.01 0.02 -0.03 -0.04 1.99 1.95 1ploA4 GLU 70 HG2 0.00 -0.12 0.08 -0.04 2.34 2.26 1ploA4 GLU 70 HG3 0.00 0.04 -0.20 -0.04 2.34 2.14 1ploA4 ASN 71 H -0.02 -0.16 0.07 -0.55 8.53 7.88 1ploA4 ASN 71 HA 0.00 0.20 0.80 -0.75 4.76 5.00 1ploA4 ASN 71 HB2 0.01 0.05 -0.26 -0.04 2.88 2.63 1ploA4 ASN 71 HB3 -0.02 -0.09 0.09 -0.04 2.79 2.73 1ploA4 ASN 71 HD21 -0.00 -0.06 -0.14 -0.04 7.03 6.79 1ploA4 ASN 71 HD22 0.12 0.01 -0.09 -0.04 7.74 7.75 1ploA4 ILE 72 H -0.02 0.26 0.24 -0.55 8.25 8.17 1ploA4 ILE 72 HA -0.38 0.34 1.13 -0.75 4.18 4.52 1ploA4 ILE 72 HB -0.00 0.27 0.10 -0.04 1.89 2.21 1ploA4 ILE 72 HG12 -0.05 0.02 -0.19 -0.04 1.49 1.23 1ploA4 ILE 72 HG13 -0.01 -0.20 -0.42 -0.04 1.21 0.54 1ploA4 ILE 72 HG23 -0.26 -0.00 -0.29 -0.04 0.93 0.34 1ploA4 ILE 72 HD13 0.20 0.02 -0.23 -0.04 0.88 0.83 1ploA4 THR 73 H -0.53 0.78 0.45 -0.55 8.28 8.43 1ploA4 THR 73 HA -0.16 0.03 1.04 -0.75 4.39 4.54 1ploA4 THR 73 HB -0.27 0.05 -0.01 -0.04 4.32 4.04 1ploA4 THR 73 HG23 -0.13 0.02 -0.31 -0.04 1.22 0.76 1ploA4 LEU 74 H -0.14 0.72 0.32 -0.55 8.37 8.73 1ploA4 LEU 74 HA -0.10 0.32 1.19 -0.75 4.35 5.01 1ploA4 LEU 74 HB2 0.06 -0.07 -0.11 -0.04 1.64 1.48 1ploA4 LEU 74 HB3 -0.01 -0.01 0.06 -0.04 1.64 1.63 1ploA4 LEU 74 HG -0.00 0.06 -0.15 -0.04 1.64 1.51 1ploA4 LEU 74 HD13 0.17 0.01 -0.22 -0.04 0.93 0.85 1ploA4 LEU 74 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.73 1ploA4 GLU 75 H -0.07 0.70 0.40 -0.55 8.60 9.09 1ploA4 GLU 75 HA -0.09 0.44 1.01 -0.75 4.29 4.91 1ploA4 GLU 75 HB2 -0.07 -0.05 -0.18 -0.04 2.09 1.75 1ploA4 GLU 75 HB3 -0.02 0.01 0.03 -0.04 1.99 1.96 1ploA4 GLU 75 HG2 -0.06 0.01 -0.36 -0.04 2.34 1.89 1ploA4 GLU 75 HG3 -0.07 -0.06 -0.71 -0.04 2.34 1.46 1ploA4 THR 76 H -0.14 0.41 0.17 -0.55 8.28 8.17 1ploA4 THR 76 HA -0.07 0.31 1.09 -0.75 4.39 4.96 1ploA4 THR 76 HB -0.10 -0.27 0.11 -0.04 4.32 4.01 1ploA4 THR 76 HG23 -0.03 0.10 -0.11 -0.04 1.22 1.14 1ploA4 VAL 77 H -0.09 0.59 0.32 -0.55 8.24 8.51 1ploA4 VAL 77 HA -0.57 0.08 0.78 -0.75 4.13 3.67 1ploA4 VAL 77 HB -0.33 -0.03 -0.26 -0.04 2.12 1.47 1ploA4 VAL 77 HG13 0.02 0.02 -0.06 -0.04 0.97 0.90 1ploA4 VAL 77 HG23 0.20 0.01 -0.07 -0.04 0.95 1.06 1ploA4 CYS 78 H 0.45 0.12 0.14 -0.55 8.50 8.66 1ploA4 CYS 78 HA 0.13 0.16 0.99 -0.75 4.58 5.10 1ploA4 CYS 78 HB2 0.12 0.28 -0.06 -0.04 2.97 3.27 1ploA4 CYS 78 HB3 0.17 -0.08 -0.00 -0.04 2.97 3.02 1ploA4 HIS 79 H 0.22 0.25 0.14 -0.55 8.41 8.47 1ploA4 HIS 79 HA 0.09 0.15 0.79 -0.75 4.63 4.91 1ploA4 HIS 79 HB2 0.14 0.01 -0.02 -0.04 3.26 3.36 1ploA4 HIS 79 HB3 0.10 0.01 -0.27 -0.04 3.20 3.00 1ploA4 HIS 79 HD2 -0.00 -0.08 -0.45 -0.04 6.97 6.39 1ploA4 HIS 79 HE1 0.19 0.00 -0.25 -0.04 7.75 7.64 1ploA4 ASP 80 H -0.48 0.14 0.09 -0.55 8.40 7.61 1ploA4 ASP 80 HA -0.17 0.23 0.59 -0.75 4.63 4.53 1ploA4 ASP 80 HB2 -0.16 -0.01 0.09 -0.04 2.71 2.59 1ploA4 ASP 80 HB3 -0.23 -0.03 0.08 -0.04 2.70 2.47 1ploA4 PRO 81 HA 0.15 0.12 0.32 -0.51 4.44 4.53 1ploA4 PRO 81 HB2 0.04 0.06 -0.08 -0.04 2.28 2.26 1ploA4 PRO 81 HB3 0.07 -0.04 0.00 -0.04 2.02 2.01 1ploA4 PRO 81 HG2 0.00 0.05 -0.03 -0.04 2.03 2.01 1ploA4 PRO 81 HG3 0.02 0.06 0.00 -0.04 2.03 2.07 1ploA4 PRO 81 HD2 -0.05 0.14 0.19 -0.04 3.68 3.91 1ploA4 PRO 81 HD3 -0.02 0.19 0.32 -0.04 3.65 4.10 1ploA4 LYS 82 H -0.07 0.01 -0.54 -0.55 8.42 7.26 1ploA4 LYS 82 HA 0.02 0.13 0.51 -0.75 4.32 4.23 1ploA4 LYS 82 HB2 -0.00 0.01 0.07 -0.04 1.87 1.91 1ploA4 LYS 82 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.75 1ploA4 LYS 82 HG2 -0.06 -0.11 -0.11 -0.04 1.46 1.13 1ploA4 LYS 82 HG3 -0.02 0.05 -0.34 -0.04 1.46 1.11 1ploA4 LYS 82 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 1ploA4 LYS 82 HD3 -0.03 -0.03 -0.06 -0.04 1.68 1.52 1ploA4 LYS 82 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.85 1ploA4 LYS 82 HE3 -0.01 0.02 -0.09 -0.04 2.99 2.87 1ploA4 LEU 83 H -0.01 0.25 -0.42 -0.55 8.37 7.64 1ploA4 LEU 83 HA 0.05 0.18 0.80 -0.75 4.35 4.63 1ploA4 LEU 83 HB2 -0.01 -0.07 0.01 -0.04 1.64 1.53 1ploA4 LEU 83 HB3 0.17 0.04 -0.14 -0.04 1.64 1.67 1ploA4 LEU 83 HG 0.04 0.07 0.05 -0.04 1.64 1.75 1ploA4 LEU 83 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.76 1ploA4 LEU 83 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 1ploA4 PRO 84 HA 0.13 0.20 0.28 -0.51 4.44 4.54 1ploA4 PRO 84 HB2 -0.00 -0.12 -0.21 -0.04 2.28 1.90 1ploA4 PRO 84 HB3 0.02 0.05 -0.16 -0.04 2.02 1.89 1ploA4 PRO 84 HG2 0.01 -0.03 0.08 -0.04 2.03 2.05 1ploA4 PRO 84 HG3 0.01 0.05 0.02 -0.04 2.03 2.07 1ploA4 PRO 84 HD2 0.05 0.05 0.17 -0.04 3.68 3.91 1ploA4 PRO 84 HD3 0.04 0.18 0.15 -0.04 3.65 3.98 1ploA4 TYR 85 H 0.26 0.90 0.30 -0.55 8.29 9.20 1ploA4 TYR 85 HA -0.04 0.06 0.71 -0.75 4.56 4.54 1ploA4 TYR 85 HB2 -0.08 0.07 -0.02 -0.04 3.06 2.99 1ploA4 TYR 85 HB3 0.07 0.04 0.10 -0.04 2.98 3.16 1ploA4 TYR 85 HD2 -0.33 0.01 -0.16 -0.04 7.15 6.63 1ploA4 TYR 85 HE2 0.05 -0.01 -0.12 -0.04 6.85 6.73 1ploA4 HIS 86 H -0.51 0.20 0.11 -0.55 8.41 7.66 1ploA4 HIS 86 HA -0.18 0.03 0.29 -0.75 4.63 4.01 1ploA4 HIS 86 HB2 0.13 0.09 -0.64 -0.04 3.26 2.80 1ploA4 HIS 86 HB3 0.26 0.02 0.20 -0.04 3.20 3.63 1ploA4 HIS 86 HD2 -0.11 0.02 0.01 -0.04 6.97 6.84 1ploA4 HIS 86 HE1 -0.04 -0.01 -0.07 -0.04 7.75 7.59 1ploA4 ASP 87 H -0.10 0.12 -0.53 -0.55 8.40 7.33 1ploA4 ASP 87 HA -0.15 -0.01 0.12 -0.75 4.63 3.84 1ploA4 ASP 87 HB2 -0.22 -0.09 -0.29 -0.04 2.71 2.07 1ploA4 ASP 87 HB3 -0.60 0.27 0.13 -0.04 2.70 2.46 1ploA4 PHE 88 H 0.09 0.58 -0.85 -0.55 8.34 7.61 1ploA4 PHE 88 HA 0.03 0.07 0.78 -0.75 4.62 4.75 1ploA4 PHE 88 HB2 0.10 0.18 0.13 -0.04 3.15 3.52 1ploA4 PHE 88 HB3 0.04 -0.03 0.04 -0.04 3.06 3.07 1ploA4 PHE 88 HD2 0.01 -0.02 0.03 -0.04 7.28 7.26 1ploA4 PHE 88 HE2 -0.10 -0.07 0.01 -0.04 7.38 7.18 1ploA4 PHE 88 HZ -0.08 -0.04 -0.00 -0.04 7.32 7.15 1ploA4 ILE 89 H 0.16 0.09 0.10 -0.55 8.25 8.05 1ploA4 ILE 89 HA 0.12 0.14 0.47 -0.75 4.18 4.16 1ploA4 ILE 89 HB 0.07 0.01 0.04 -0.04 1.89 1.97 1ploA4 ILE 89 HG12 0.05 0.01 0.02 -0.04 1.49 1.53 1ploA4 ILE 89 HG13 0.07 0.10 0.04 -0.04 1.21 1.38 1ploA4 ILE 89 HG23 0.07 -0.02 -0.11 -0.04 0.93 0.83 1ploA4 ILE 89 HD13 0.04 0.00 -0.04 -0.04 0.88 0.84 1ploA4 LEU 90 H 0.09 0.29 0.13 -0.55 8.37 8.33 1ploA4 LEU 90 HA 0.07 -0.00 0.62 -0.75 4.35 4.29 1ploA4 LEU 90 HB2 0.14 0.22 0.02 -0.04 1.64 1.98 1ploA4 LEU 90 HB3 0.09 -0.16 0.00 -0.04 1.64 1.53 1ploA4 LEU 90 HG 0.17 0.15 -0.63 -0.04 1.64 1.29 1ploA4 LEU 90 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.88 1ploA4 LEU 90 HD23 0.06 -0.04 0.08 -0.04 0.89 0.96 1ploA4 GLU 91 H 0.05 -0.00 0.21 -0.55 8.60 8.31 1ploA4 GLU 91 HA 0.04 0.16 0.57 -0.75 4.29 4.30 1ploA4 GLU 91 HB2 0.03 -0.01 -0.07 -0.04 2.09 2.00 1ploA4 GLU 91 HB3 0.03 0.02 0.15 -0.04 1.99 2.15 1ploA4 GLU 91 HG2 0.03 0.12 0.12 -0.04 2.34 2.57 1ploA4 GLU 91 HG3 0.04 -0.11 -0.72 -0.04 2.34 1.51 1ploA4 ASP 92 H 0.04 -0.01 0.22 -0.55 8.40 8.09 1ploA4 ASP 92 HA 0.03 0.21 0.75 -0.75 4.63 4.87 1ploA4 ASP 92 HB2 0.03 -0.02 0.16 -0.04 2.71 2.83 1ploA4 ASP 92 HB3 0.03 -0.02 0.27 -0.04 2.70 2.94 1ploA4 ALA 93 H 0.04 -0.04 -0.29 -0.55 8.40 7.56 1ploA4 ALA 93 HA 0.04 0.15 -0.29 -0.75 4.34 3.48 1ploA4 ALA 93 HB3 0.04 0.01 -0.11 -0.04 1.41 1.32 1ploA4 ALA 94 H 0.03 0.06 -0.31 -0.55 8.40 7.62 1ploA4 ALA 94 HA 0.02 0.06 0.29 -0.75 4.34 3.96 1ploA4 ALA 94 HB3 0.02 0.00 0.03 -0.04 1.41 1.42 1ploA4 SER 95 H 0.02 0.06 -0.60 -0.55 8.46 7.40 1ploA4 SER 95 HA 0.02 0.02 0.44 -0.75 4.49 4.22 1ploA4 SER 95 HB2 0.03 0.36 0.21 -0.04 3.95 4.51 1ploA4 SER 95 HB3 0.03 0.07 0.13 -0.04 3.93 4.12 1ploA4 PRO 96 HA 0.02 0.01 0.46 -0.51 4.44 4.41 1ploA4 PRO 96 HB2 0.01 -0.00 0.05 -0.04 2.28 2.29 1ploA4 PRO 96 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1ploA4 PRO 96 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 1ploA4 PRO 96 HG3 0.00 0.03 0.09 -0.04 2.03 2.12 1ploA4 PRO 96 HD2 0.01 0.07 0.26 -0.04 3.68 3.99 1ploA4 PRO 96 HD3 0.01 0.20 0.26 -0.04 3.65 4.07 1ploA4 LYS 97 H 0.02 0.11 -0.36 -0.55 8.42 7.64 1ploA4 LYS 97 HA 0.03 0.16 0.84 -0.75 4.32 4.60 1ploA4 LYS 97 HB2 0.02 -0.01 -0.17 -0.04 1.87 1.66 1ploA4 LYS 97 HB3 0.03 -0.02 0.03 -0.04 1.79 1.79 1ploA4 LYS 97 HG2 0.06 0.01 -0.08 -0.04 1.46 1.41 1ploA4 LYS 97 HG3 0.05 0.03 0.05 -0.04 1.46 1.54 1ploA4 LYS 97 HD2 0.04 -0.05 -0.02 -0.04 1.69 1.62 1ploA4 LYS 97 HD3 0.03 0.05 0.01 -0.04 1.68 1.73 1ploA4 LYS 97 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 1ploA4 LYS 97 HE3 0.02 0.01 -0.05 -0.04 2.99 2.92 1ploA4 CYS 98 H 0.05 0.12 0.12 -0.55 8.50 8.24 1ploA4 CYS 98 HA 0.05 0.20 0.64 -0.75 4.58 4.71 1ploA4 CYS 98 HB2 0.07 -0.17 0.33 -0.04 2.97 3.15 1ploA4 CYS 98 HB3 0.06 0.08 0.11 -0.04 2.97 3.18 1ploA4 ILE 99 H 0.04 0.10 0.31 -0.55 8.25 8.15 1ploA4 ILE 99 HA 0.05 0.25 0.84 -0.75 4.18 4.57 1ploA4 ILE 99 HB 0.04 0.08 0.07 -0.04 1.89 2.04 1ploA4 ILE 99 HG12 0.03 -0.03 0.06 -0.04 1.49 1.51 1ploA4 ILE 99 HG13 0.01 -0.05 0.17 -0.04 1.21 1.30 1ploA4 ILE 99 HG23 0.02 -0.03 0.03 -0.04 0.93 0.91 1ploA4 ILE 99 HD13 0.06 -0.00 0.03 -0.04 0.88 0.93 1ploA4 MET 100 H 0.02 -0.06 0.00 -0.55 8.47 7.90 1ploA4 MET 100 HA -0.07 0.05 0.56 -0.75 4.52 4.31 1ploA4 MET 100 HB2 -0.02 0.18 0.09 -0.04 2.15 2.36 1ploA4 MET 100 HB3 -0.11 0.02 -0.00 -0.04 2.03 1.90 1ploA4 MET 100 HG2 -0.02 0.06 0.02 -0.04 2.63 2.64 1ploA4 MET 100 HG3 0.01 -0.15 0.11 -0.04 2.56 2.49 1ploA4 MET 100 HE3 -0.04 0.03 -0.04 -0.04 2.10 2.01 1ploA4 LYS 101 H -0.18 0.15 0.19 -0.55 8.42 8.02 1ploA4 LYS 101 HA -0.41 0.16 0.98 -0.75 4.32 4.30 1ploA4 LYS 101 HB2 -0.11 0.03 0.01 -0.04 1.87 1.75 1ploA4 LYS 101 HB3 -0.16 0.00 0.25 -0.04 1.79 1.84 1ploA4 LYS 101 HG2 -0.07 0.02 -0.01 -0.04 1.46 1.36 1ploA4 LYS 101 HG3 -0.08 -0.04 -0.02 -0.04 1.46 1.28 1ploA4 LYS 101 HD2 -0.17 -0.02 -0.17 -0.04 1.69 1.29 1ploA4 LYS 101 HD3 -0.33 0.00 -0.27 -0.04 1.68 1.05 1ploA4 LYS 101 HE2 -0.04 0.08 -0.01 -0.04 2.99 2.98 1ploA4 LYS 101 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.84 1ploA4 GLU 102 H -2.44 0.14 0.11 -0.55 8.60 5.87 1ploA4 GLU 102 HA -0.96 -0.05 0.48 -0.75 4.29 3.00 1ploA4 GLU 102 HB2 -0.38 -0.02 -0.05 -0.04 2.09 1.59 1ploA4 GLU 102 HB3 -0.28 0.15 -0.19 -0.04 1.99 1.63 1ploA4 GLU 102 HG2 -0.07 0.08 -0.17 -0.04 2.34 2.14 1ploA4 GLU 102 HG3 0.07 -0.02 -0.05 -0.04 2.34 2.31 1ploA4 LYS 103 H -0.09 0.54 0.34 -0.55 8.42 8.66 1ploA4 LYS 103 HA -0.14 0.15 0.93 -0.75 4.32 4.51 1ploA4 LYS 103 HB2 0.02 0.11 0.08 -0.04 1.87 2.04 1ploA4 LYS 103 HB3 -0.22 -0.02 -0.00 -0.04 1.79 1.51 1ploA4 LYS 103 HG2 -0.17 -0.21 -0.49 -0.04 1.46 0.55 1ploA4 LYS 103 HG3 -0.14 -0.04 -0.17 -0.04 1.46 1.07 1ploA4 LYS 103 HD2 -0.21 -0.03 0.02 -0.04 1.69 1.43 1ploA4 LYS 103 HD3 -0.18 0.41 0.02 -0.04 1.68 1.88 1ploA4 LYS 103 HE2 -0.13 -0.01 -0.05 -0.04 2.99 2.76 1ploA4 LYS 103 HE3 -0.13 -0.10 -0.13 -0.04 2.99 2.59 1ploA4 LYS 104 H -0.07 0.16 0.16 -0.55 8.42 8.12 1ploA4 LYS 104 HA 0.00 0.09 0.79 -0.75 4.32 4.46 1ploA4 LYS 104 HB2 -0.02 0.02 0.08 -0.04 1.87 1.91 1ploA4 LYS 104 HB3 -0.02 -0.02 0.23 -0.04 1.79 1.94 1ploA4 LYS 104 HG2 0.00 -0.02 -0.02 -0.04 1.46 1.38 1ploA4 LYS 104 HG3 0.00 -0.02 -0.27 -0.04 1.46 1.13 1ploA4 LYS 104 HD2 0.01 0.14 -0.02 -0.04 1.69 1.78 1ploA4 LYS 104 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 1ploA4 LYS 104 HE2 0.01 -0.04 -0.10 -0.04 2.99 2.82 1ploA4 LYS 104 HE3 0.01 0.03 -0.04 -0.04 2.99 2.96 1ploA4 LYS 105 H 0.02 0.30 0.42 -0.55 8.42 8.61 1ploA4 LYS 105 HA -0.01 0.21 0.85 -0.75 4.32 4.62 1ploA4 LYS 105 HB2 0.05 0.01 0.21 -0.04 1.87 2.11 1ploA4 LYS 105 HB3 0.02 -0.37 0.14 -0.04 1.79 1.54 1ploA4 LYS 105 HG2 -0.04 -0.04 -0.05 -0.04 1.46 1.29 1ploA4 LYS 105 HG3 -0.04 0.07 0.07 -0.04 1.46 1.53 1ploA4 LYS 105 HD2 -0.07 -0.04 -0.18 -0.04 1.69 1.36 1ploA4 LYS 105 HD3 -0.28 -0.04 -0.09 -0.04 1.68 1.24 1ploA4 LYS 105 HE2 -0.54 -0.00 -0.08 -0.04 2.99 2.33 1ploA4 LYS 105 HE3 -0.10 0.01 -0.03 -0.04 2.99 2.83 1ploA4 PRO 106 HA 0.01 0.15 0.51 -0.51 4.44 4.60 1ploA4 PRO 106 HB2 0.01 0.02 0.24 -0.04 2.28 2.51 1ploA4 PRO 106 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 1ploA4 PRO 106 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 1ploA4 PRO 106 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1ploA4 PRO 106 HD2 0.00 0.07 0.12 -0.04 3.68 3.83 1ploA4 PRO 106 HD3 0.02 0.22 0.25 -0.04 3.65 4.10 1ploA4 GLY 107 H 0.01 0.13 -0.74 -0.55 8.43 7.28 1ploA4 GLY 107 HA2 0.01 0.07 0.38 -0.51 4.01 3.96 1ploA4 GLY 107 HA3 0.00 0.03 0.26 -0.51 4.01 3.79 1ploA4 GLU 108 H 0.02 0.01 0.06 -0.55 8.60 8.14 1ploA4 GLU 108 HA -0.00 0.13 0.52 -0.75 4.29 4.19 1ploA4 GLU 108 HB2 -0.03 -0.04 -0.12 -0.04 2.09 1.86 1ploA4 GLU 108 HB3 -0.00 0.14 -0.39 -0.04 1.99 1.70 1ploA4 GLU 108 HG2 0.04 -0.11 -0.16 -0.04 2.34 2.07 1ploA4 GLU 108 HG3 0.12 0.00 -0.43 -0.04 2.34 1.99 1ploA4 THR 109 H -0.02 0.30 0.06 -0.55 8.28 8.07 1ploA4 THR 109 HA 0.08 0.14 0.96 -0.75 4.39 4.82 1ploA4 THR 109 HB 0.18 -0.13 0.34 -0.04 4.32 4.67 1ploA4 THR 109 HG23 0.17 0.01 0.07 -0.04 1.22 1.44 1ploA4 PHE 110 H 0.17 0.30 0.23 -0.55 8.34 8.49 1ploA4 PHE 110 HA 0.03 0.13 0.76 -0.75 4.62 4.78 1ploA4 PHE 110 HB2 -0.07 -0.04 -0.03 -0.04 3.15 2.97 1ploA4 PHE 110 HB3 -0.10 -0.02 0.03 -0.04 3.06 2.94 1ploA4 PHE 110 HD2 -0.06 -0.06 -0.33 -0.04 7.28 6.78 1ploA4 PHE 110 HE2 0.02 -0.02 -0.14 -0.04 7.38 7.20 1ploA4 PHE 110 HZ 0.16 -0.02 -0.12 -0.04 7.32 7.30 1ploA4 PHE 111 H -0.07 0.62 0.40 -0.55 8.34 8.73 1ploA4 PHE 111 HA 0.04 -0.02 0.96 -0.75 4.62 4.85 1ploA4 PHE 111 HB2 0.47 0.11 0.12 -0.04 3.15 3.82 1ploA4 PHE 111 HB3 0.28 -0.26 0.25 -0.04 3.06 3.29 1ploA4 PHE 111 HD2 -0.22 0.04 -0.15 -0.04 7.28 6.91 1ploA4 PHE 111 HE2 -0.70 0.13 0.06 -0.04 7.38 6.83 1ploA4 PHE 111 HZ -0.59 0.09 0.19 -0.04 7.32 6.97 1ploA4 MET 112 H -0.25 0.12 0.10 -0.55 8.47 7.89 1ploA4 MET 112 HA 0.20 0.28 1.01 -0.75 4.52 5.25 1ploA4 MET 112 HB2 -0.04 -0.03 -0.03 -0.04 2.15 2.02 1ploA4 MET 112 HB3 0.05 -0.01 -0.03 -0.04 2.03 2.00 1ploA4 MET 112 HG2 0.45 0.07 -0.22 -0.04 2.63 2.89 1ploA4 MET 112 HG3 0.26 -0.05 -0.45 -0.04 2.56 2.28 1ploA4 MET 112 HE3 0.07 0.01 -0.08 -0.04 2.10 2.06 1ploA4 CYS 113 H 0.09 0.29 0.24 -0.55 8.50 8.57 1ploA4 CYS 113 HA 0.09 -0.02 0.69 -0.75 4.58 4.59 1ploA4 CYS 113 HB2 0.18 0.10 -0.11 -0.04 2.97 3.11 1ploA4 CYS 113 HB3 0.10 -0.02 0.07 -0.04 2.97 3.08 1ploA4 SER 114 H 0.05 0.10 0.21 -0.55 8.46 8.28 1ploA4 SER 114 HA 0.03 0.44 1.18 -0.75 4.49 5.39 1ploA4 SER 114 HB2 0.03 -0.01 -0.17 -0.04 3.95 3.75 1ploA4 SER 114 HB3 0.04 -0.18 -0.09 -0.04 3.93 3.65 1ploA4 CYS 115 H 0.04 0.70 0.44 -0.55 8.50 9.13 1ploA4 CYS 115 HA 0.03 0.58 0.94 -0.75 4.58 5.38 1ploA4 CYS 115 HB2 0.03 -0.07 -0.24 -0.04 2.97 2.65 1ploA4 CYS 115 HB3 0.03 -0.07 0.05 -0.04 2.97 2.95 1ploA4 SER 116 H 0.02 0.40 0.04 -0.55 8.46 8.38 1ploA4 SER 116 HA 0.03 0.06 0.89 -0.75 4.49 4.71 1ploA4 SER 116 HB2 0.02 -0.04 -0.36 -0.04 3.95 3.53 1ploA4 SER 116 HB3 0.02 0.07 0.11 -0.04 3.93 4.09 1ploA4 SER 117 H 0.02 0.15 -0.15 -0.55 8.46 7.93 1ploA4 SER 117 HA 0.02 0.22 0.91 -0.75 4.49 4.87 1ploA4 SER 117 HB2 0.02 -0.00 0.05 -0.04 3.95 3.97 1ploA4 SER 117 HB3 0.01 -0.05 0.08 -0.04 3.93 3.93 1ploA4 ASP 118 H 0.01 0.14 0.14 -0.55 8.40 8.15 1ploA4 ASP 118 HA 0.02 0.24 0.45 -0.75 4.63 4.58 1ploA4 ASP 118 HB2 0.01 -0.05 0.20 -0.04 2.71 2.83 1ploA4 ASP 118 HB3 0.01 -0.08 0.22 -0.04 2.70 2.80 1ploA4 GLU 119 H 0.01 0.07 0.05 -0.55 8.60 8.19 1ploA4 GLU 119 HA 0.02 0.05 0.55 -0.75 4.29 4.16 1ploA4 GLU 119 HB2 0.01 -0.04 0.17 -0.04 2.09 2.19 1ploA4 GLU 119 HB3 0.01 0.01 0.07 -0.04 1.99 2.04 1ploA4 GLU 119 HG2 0.01 -0.02 0.05 -0.04 2.34 2.33 1ploA4 GLU 119 HG3 0.01 0.02 0.04 -0.04 2.34 2.36 1ploA4 CYS 120 H 0.02 0.75 -0.72 -0.55 8.50 8.00 1ploA4 CYS 120 HA 0.01 0.09 0.57 -0.75 4.58 4.50 1ploA4 CYS 120 HB2 0.02 0.24 0.25 -0.04 2.97 3.43 1ploA4 CYS 120 HB3 0.01 -0.12 -0.07 -0.04 2.97 2.75 1ploA4 ASN 121 H 0.02 -0.00 -0.65 -0.55 8.53 7.35 1ploA4 ASN 121 HA 0.02 0.29 0.76 -0.75 4.76 5.07 1ploA4 ASN 121 HB2 0.03 0.04 -0.23 -0.04 2.88 2.68 1ploA4 ASN 121 HB3 0.02 -0.07 -0.11 -0.04 2.79 2.59 1ploA4 ASN 121 HD21 0.01 0.00 -0.20 -0.04 7.03 6.81 1ploA4 ASN 121 HD22 0.02 -0.03 -0.63 -0.04 7.74 7.05 1ploA4 ASP 122 H 0.01 0.12 0.04 -0.55 8.40 8.02 1ploA4 ASP 122 HA 0.00 -0.03 0.38 -0.75 4.63 4.23 1ploA4 ASP 122 HB2 0.01 -0.01 0.13 -0.04 2.71 2.80 1ploA4 ASP 122 HB3 -0.00 0.07 0.10 -0.04 2.70 2.83 1ploA4 ASN 123 H -0.00 0.07 -0.33 -0.55 8.53 7.72 1ploA4 ASN 123 HA -0.04 0.17 1.05 -0.75 4.76 5.18 1ploA4 ASN 123 HB2 -0.01 -0.01 -0.00 -0.04 2.88 2.81 1ploA4 ASN 123 HB3 -0.03 0.07 -0.03 -0.04 2.79 2.76 1ploA4 ASN 123 HD21 -0.01 0.03 -0.03 -0.04 7.03 6.99 1ploA4 ASN 123 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.65 1ploA4 ILE 124 H -0.09 0.81 0.30 -0.55 8.25 8.71 1ploA4 ILE 124 HA -0.01 0.19 0.85 -0.75 4.18 4.45 1ploA4 ILE 124 HB -0.09 0.04 -0.08 -0.04 1.89 1.72 1ploA4 ILE 124 HG12 -0.31 0.02 -0.15 -0.04 1.49 1.01 1ploA4 ILE 124 HG13 -0.24 0.01 0.21 -0.04 1.21 1.14 1ploA4 ILE 124 HG23 -0.04 0.02 -0.27 -0.04 0.93 0.59 1ploA4 ILE 124 HD13 -0.84 -0.00 -0.31 -0.04 0.88 -0.31 1ploA4 ILE 125 H 0.07 0.23 0.16 -0.55 8.25 8.16 1ploA4 ILE 125 HA 0.02 0.11 1.04 -0.75 4.18 4.59 1ploA4 ILE 125 HB 0.10 0.11 0.22 -0.04 1.89 2.28 1ploA4 ILE 125 HG12 0.04 0.02 -0.06 -0.04 1.49 1.44 1ploA4 ILE 125 HG13 0.02 -0.03 -0.48 -0.04 1.21 0.67 1ploA4 ILE 125 HG23 0.08 -0.03 -0.03 -0.04 0.93 0.90 1ploA4 ILE 125 HD13 0.05 0.02 0.04 -0.04 0.88 0.95 1ploA4 PHE 126 H 0.11 0.76 0.44 -0.55 8.34 9.10 1ploA4 PHE 126 HA 0.01 0.17 0.79 -0.75 4.62 4.83 1ploA4 PHE 126 HB2 -0.26 -0.03 -0.37 -0.04 3.15 2.46 1ploA4 PHE 126 HB3 -0.18 -0.03 -0.09 -0.04 3.06 2.73 1ploA4 PHE 126 HD2 -0.54 -0.05 -0.50 -0.04 7.28 6.15 1ploA4 PHE 126 HE2 -1.48 -0.02 -0.12 -0.04 7.38 5.72 1ploA4 PHE 126 HZ -1.24 -0.05 -0.06 -0.04 7.32 5.92 1ploA4 SER 127 H 0.09 0.15 0.08 -0.55 8.46 8.23 1ploA4 SER 127 HA 0.02 0.19 0.52 -0.75 4.49 4.46 1ploA4 SER 127 HB2 0.03 -0.05 -0.04 -0.04 3.95 3.85 1ploA4 SER 127 HB3 -0.01 -0.09 0.14 -0.04 3.93 3.94 1ploA4 GLU 128 H 0.07 0.13 -0.60 -0.55 8.60 7.65 1ploA4 GLU 128 HA 0.03 0.15 0.25 -0.75 4.29 3.95 1ploA4 GLU 128 HB2 -0.02 0.05 -0.21 -0.04 2.09 1.87 1ploA4 GLU 128 HB3 -0.05 0.06 0.06 -0.04 1.99 2.02 1ploA4 GLU 128 HG2 -0.05 0.01 -0.01 -0.04 2.34 2.25 1ploA4 GLU 128 HG3 -0.05 -0.04 0.00 -0.04 2.34 2.21 1ploA4 GLU 129 H -0.12 0.39 0.36 -0.55 8.60 8.69 1ploA4 GLU 129 HA -0.20 0.17 0.60 -0.75 4.29 4.11 1ploA4 GLU 129 HB2 -0.29 -0.11 0.24 -0.04 2.09 1.89 1ploA4 GLU 129 HB3 -0.54 0.12 0.22 -0.04 1.99 1.75 1ploA4 GLU 129 HG2 -0.10 0.05 -0.01 -0.04 2.34 2.24 1ploA4 GLU 129 HG3 -0.10 -0.04 0.05 -0.04 2.34 2.21 1ploA4 TYR 130 H 0.05 0.33 -0.80 -0.55 8.29 7.32 1ploA4 TYR 130 HA 0.01 -0.05 0.13 -0.75 4.56 3.89 1ploA4 TYR 130 HB2 0.00 0.01 0.01 -0.04 3.06 3.04 1ploA4 TYR 130 HB3 0.01 0.00 -0.07 -0.04 2.98 2.88 1ploA4 TYR 130 HD2 0.00 -0.04 -0.24 -0.04 7.15 6.84 1ploA4 TYR 130 HE2 0.00 -0.05 -0.04 -0.04 6.85 6.72 1ploA4 ASN 131 H -0.05 0.04 -0.27 -0.55 8.53 7.71 1ploA4 ASN 131 HA -0.04 0.01 0.30 -0.75 4.76 4.28 1ploA4 ASN 131 HB2 0.03 -0.06 -0.29 -0.04 2.88 2.52 1ploA4 ASN 131 HB3 0.05 0.10 0.28 -0.04 2.79 3.18 1ploA4 ASN 131 HD21 0.02 0.05 0.02 -0.04 7.03 7.08 1ploA4 ASN 131 HD22 0.00 -0.00 0.04 -0.04 7.74 7.74 1ploA4 THR 132 H -0.25 0.02 -0.27 -0.55 8.28 7.24 1ploA4 THR 132 HA -0.27 -0.03 0.39 -0.75 4.39 3.73 1ploA4 THR 132 HB -0.06 0.09 -0.01 -0.04 4.32 4.30 1ploA4 THR 132 HG23 -0.05 0.01 -0.02 -0.04 1.22 1.12 1ploA4 SER 133 H -0.02 0.19 0.43 -0.55 8.46 8.51 1ploA4 SER 133 HA 0.21 0.17 0.81 -0.75 4.49 4.93 1ploA4 SER 133 HB2 0.02 -0.06 0.10 -0.04 3.95 3.97 1ploA4 SER 133 HB3 0.06 -0.02 0.01 -0.04 3.93 3.94 1ploA4 ASN 134 H 0.07 0.61 -0.02 -0.55 8.53 8.64 1ploA4 ASN 134 HA 0.08 -0.04 0.37 -0.75 4.76 4.41 1ploA4 ASN 134 HB2 0.32 0.05 -0.45 -0.04 2.88 2.76 1ploA4 ASN 134 HB3 0.09 -0.02 0.22 -0.04 2.79 3.04 1ploA4 ASN 134 HD21 0.03 -0.02 -0.03 -0.04 7.03 6.97 1ploA4 ASN 134 HD22 0.03 -0.07 -0.06 -0.04 7.74 7.60 1ploA4 PRO 135 HA 0.02 0.07 0.37 -0.51 4.44 4.39 1ploA4 PRO 135 HB2 0.01 0.01 -0.04 -0.04 2.28 2.22 1ploA4 PRO 135 HB3 0.01 0.01 0.06 -0.04 2.02 2.07 1ploA4 PRO 135 HG2 0.01 0.02 0.08 -0.04 2.03 2.09 1ploA4 PRO 135 HG3 0.01 0.02 0.07 -0.04 2.03 2.08 1ploA4 PRO 135 HD2 0.02 0.08 0.25 -0.04 3.68 3.99 1ploA4 PRO 135 HD3 0.02 0.09 0.15 -0.04 3.65 3.87 1ploA4 ASP 136 H 0.01 0.12 0.09 -0.55 8.40 8.07 1ploA4 ASP 136 HA 0.01 0.01 0.20 -0.75 4.63 4.09 1ploA4 ASP 136 HB2 0.01 0.23 -0.18 -0.04 2.71 2.73 1ploA4 ASP 136 HB3 0.00 -0.06 -0.16 -0.04 2.70 2.45