============================================================================= 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 8 1.000 46.912 43.987 58.622 -99.200 -91.000 HIS 12 0.900 48.755 39.608 55.931 -99.200 -91.000 TYR 25 0.840 52.598 42.633 44.328 -99.200 -91.000 PHE 46 1.000 52.266 40.924 50.114 -99.200 -91.000 HIS 48 0.900 48.236 46.003 45.821 -99.200 -91.000 TYR 73 0.840 35.352 44.825 63.942 -99.200 -91.000 TYR 76 0.840 29.495 48.192 56.194 -99.200 -91.000 TYR 92 0.840 64.265 27.853 52.251 -99.200 -91.000 TYR 97 0.840 55.032 32.387 47.243 -99.200 -91.000 HIS 105 0.900 32.694 43.456 49.786 -99.200 -91.000 TYR 115 0.840 39.086 47.082 68.029 -99.200 -91.000 HIS 119 0.900 46.170 38.120 64.265 -99.200 -91.000 PHE 120 1.000 43.542 39.656 54.240 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8rsaA1 LYS 1 HA 0.01 -0.02 0.10 -0.75 4.32 3.66 8rsaA1 LYS 1 HB2 0.01 0.00 0.05 -0.04 1.87 1.89 8rsaA1 LYS 1 HB3 0.01 -0.02 -0.04 -0.04 1.79 1.70 8rsaA1 LYS 1 HG2 0.01 -0.00 0.03 -0.04 1.46 1.46 8rsaA1 LYS 1 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 8rsaA1 LYS 1 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 8rsaA1 LYS 1 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 8rsaA1 LYS 1 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 8rsaA1 LYS 1 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 8rsaA1 GLU 2 H 0.01 0.26 0.09 -0.55 8.60 8.41 8rsaA1 GLU 2 HA 0.01 -0.04 0.50 -0.75 4.29 4.01 8rsaA1 GLU 2 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 8rsaA1 GLU 2 HB3 0.02 0.02 0.12 -0.04 1.99 2.11 8rsaA1 GLU 2 HG2 0.02 0.06 -0.11 -0.04 2.34 2.27 8rsaA1 GLU 2 HG3 0.02 -0.06 -0.02 -0.04 2.34 2.24 8rsaA1 THR 3 H 0.02 0.06 0.22 -0.55 8.28 8.03 8rsaA1 THR 3 HA 0.01 0.11 0.48 -0.75 4.39 4.24 8rsaA1 THR 3 HB 0.02 -0.00 0.21 -0.04 4.32 4.50 8rsaA1 THR 3 HG23 0.02 -0.28 0.01 -0.04 1.22 0.93 8rsaA1 ALA 4 H 0.00 0.17 0.18 -0.55 8.40 8.21 8rsaA1 ALA 4 HA 0.02 0.17 0.44 -0.75 4.34 4.22 8rsaA1 ALA 4 HB3 -0.05 0.03 0.10 -0.04 1.41 1.45 8rsaA1 ALA 5 H 0.00 0.03 -0.05 -0.55 8.40 7.84 8rsaA1 ALA 5 HA 0.02 0.28 0.49 -0.75 4.34 4.37 8rsaA1 ALA 5 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 8rsaA1 ALA 6 H 0.03 0.03 -0.22 -0.55 8.40 7.70 8rsaA1 ALA 6 HA 0.05 0.06 0.44 -0.75 4.34 4.14 8rsaA1 ALA 6 HB3 0.03 0.02 0.10 -0.04 1.41 1.51 8rsaA1 LYS 7 H 0.05 0.45 -0.32 -0.55 8.42 8.04 8rsaA1 LYS 7 HA 0.03 0.03 0.39 -0.75 4.32 4.01 8rsaA1 LYS 7 HB2 0.04 0.10 0.06 -0.04 1.87 2.03 8rsaA1 LYS 7 HB3 0.07 0.11 0.14 -0.04 1.79 2.07 8rsaA1 LYS 7 HG2 0.06 -0.01 -0.06 -0.04 1.46 1.41 8rsaA1 LYS 7 HG3 0.02 -0.02 0.06 -0.04 1.46 1.48 8rsaA1 LYS 7 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 8rsaA1 LYS 7 HD3 0.07 0.01 -0.00 -0.04 1.68 1.71 8rsaA1 LYS 7 HE2 0.09 -0.00 -0.00 -0.04 2.99 3.04 8rsaA1 LYS 7 HE3 0.04 0.00 0.01 -0.04 2.99 3.00 8rsaA1 PHE 8 H 0.19 0.46 -0.18 -0.55 8.34 8.27 8rsaA1 PHE 8 HA 0.14 0.02 0.36 -0.75 4.62 4.39 8rsaA1 PHE 8 HB2 -0.00 0.08 -0.01 -0.04 3.15 3.17 8rsaA1 PHE 8 HB3 0.01 0.17 0.12 -0.04 3.06 3.31 8rsaA1 PHE 8 HD2 0.06 0.02 -0.37 -0.04 7.28 6.95 8rsaA1 PHE 8 HE2 0.07 -0.06 -0.28 -0.04 7.38 7.07 8rsaA1 PHE 8 HZ 0.16 -0.02 -0.15 -0.04 7.32 7.27 8rsaA1 GLU 9 H 0.17 0.44 -0.12 -0.55 8.60 8.54 8rsaA1 GLU 9 HA 0.01 -0.03 0.52 -0.75 4.29 4.04 8rsaA1 GLU 9 HB2 0.05 0.09 0.14 -0.04 2.09 2.33 8rsaA1 GLU 9 HB3 0.04 -0.06 0.02 -0.04 1.99 1.95 8rsaA1 GLU 9 HG2 0.13 -0.09 0.03 -0.04 2.34 2.36 8rsaA1 GLU 9 HG3 0.20 0.16 0.07 -0.04 2.34 2.73 8rsaA1 ARG 10 H 0.00 0.54 -0.02 -0.55 8.46 8.43 8rsaA1 ARG 10 HA -0.02 0.01 0.53 -0.75 4.34 4.11 8rsaA1 ARG 10 HB2 -0.01 -0.08 0.13 -0.04 1.90 1.91 8rsaA1 ARG 10 HB3 -0.02 0.05 0.18 -0.04 1.80 1.98 8rsaA1 ARG 10 HG2 -0.04 0.09 -0.22 -0.04 1.67 1.46 8rsaA1 ARG 10 HG3 -0.02 -0.07 0.08 -0.04 1.67 1.62 8rsaA1 ARG 10 HD2 -0.01 0.11 -0.01 -0.04 3.22 3.26 8rsaA1 ARG 10 HD3 -0.01 -0.09 0.01 -0.04 3.22 3.09 8rsaA1 GLN 11 H -0.15 0.53 -0.06 -0.55 8.47 8.25 8rsaA1 GLN 11 HA -0.24 0.12 0.49 -0.75 4.36 3.98 8rsaA1 GLN 11 HB2 -0.51 -0.00 0.04 -0.04 2.15 1.64 8rsaA1 GLN 11 HB3 -0.64 -0.07 0.09 -0.04 2.02 1.35 8rsaA1 GLN 11 HG2 -0.14 0.01 0.00 -0.04 2.40 2.23 8rsaA1 GLN 11 HG3 -0.10 0.14 0.11 -0.04 2.39 2.50 8rsaA1 GLN 11 HE21 0.01 -0.05 0.01 -0.04 6.97 6.90 8rsaA1 GLN 11 HE22 -0.04 0.03 0.01 -0.04 7.69 7.65 8rsaA1 HIS 12 H -0.36 0.42 -0.10 -0.55 8.41 7.82 8rsaA1 HIS 12 HA -0.53 0.27 1.07 -0.75 4.63 4.69 8rsaA1 HIS 12 HB2 -1.35 0.09 0.03 -0.04 3.26 1.99 8rsaA1 HIS 12 HB3 -0.60 -0.12 0.15 -0.04 3.20 2.58 8rsaA1 HIS 12 HD2 -0.21 0.01 -0.05 -0.04 6.97 6.68 8rsaA1 HIS 12 HE1 -0.20 -0.07 0.08 -0.04 7.75 7.52 8rsaA1 MET 13 H -0.10 0.54 0.15 -0.55 8.47 8.51 8rsaA1 MET 13 HA -0.03 0.12 1.12 -0.75 4.52 4.98 8rsaA1 MET 13 HB2 -0.00 0.17 0.22 -0.04 2.15 2.50 8rsaA1 MET 13 HB3 0.03 -0.12 0.04 -0.04 2.03 1.94 8rsaA1 MET 13 HG2 -0.09 0.08 -0.10 -0.04 2.63 2.47 8rsaA1 MET 13 HG3 0.11 -0.09 0.01 -0.04 2.56 2.55 8rsaA1 MET 13 HE3 0.09 0.00 -0.12 -0.04 2.10 2.03 8rsaA1 ASP 14 H -0.05 0.73 0.12 -0.55 8.40 8.65 8rsaA1 ASP 14 HA -0.02 0.13 0.70 -0.75 4.63 4.69 8rsaA1 ASP 14 HB2 -0.13 0.10 -0.19 -0.04 2.71 2.45 8rsaA1 ASP 14 HB3 -0.19 -0.01 -0.08 -0.04 2.70 2.39 8rsaA1 SER 15 H 0.02 0.17 0.02 -0.55 8.46 8.12 8rsaA1 SER 15 HA 0.06 0.15 0.42 -0.75 4.49 4.37 8rsaA1 SER 15 HB2 0.03 -0.01 0.01 -0.04 3.95 3.94 8rsaA1 SER 15 HB3 0.04 -0.06 -0.02 -0.04 3.93 3.84 8rsaA1 SER 16 H 0.03 0.05 -0.19 -0.55 8.46 7.81 8rsaA1 SER 16 HA 0.03 0.08 0.32 -0.75 4.49 4.16 8rsaA1 SER 16 HB2 0.01 0.02 0.09 -0.04 3.95 4.03 8rsaA1 SER 16 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93 8rsaA1 THR 17 H 0.12 0.36 -0.60 -0.55 8.28 7.61 8rsaA1 THR 17 HA 0.01 0.11 0.77 -0.75 4.39 4.53 8rsaA1 THR 17 HB -0.02 -0.00 0.08 -0.04 4.32 4.34 8rsaA1 THR 17 HG23 0.07 -0.01 -0.26 -0.04 1.22 0.98 8rsaA1 SER 18 H -0.06 0.12 0.12 -0.55 8.46 8.10 8rsaA1 SER 18 HA -0.02 0.21 0.63 -0.75 4.49 4.56 8rsaA1 SER 18 HB2 -0.07 -0.02 0.05 -0.04 3.95 3.87 8rsaA1 SER 18 HB3 -0.06 0.00 0.03 -0.04 3.93 3.86 8rsaA1 ALA 19 H -0.30 0.15 -0.06 -0.55 8.40 7.64 8rsaA1 ALA 19 HA -1.00 0.08 0.28 -0.75 4.34 2.94 8rsaA1 ALA 19 HB3 -0.22 0.05 -0.11 -0.04 1.41 1.09 8rsaA1 ALA 20 H -0.47 0.13 0.00 -0.55 8.40 7.52 8rsaA1 ALA 20 HA -1.00 -0.02 0.32 -0.75 4.34 2.89 8rsaA1 ALA 20 HB3 -0.31 0.02 -0.04 -0.04 1.41 1.04 8rsaA1 SER 21 H 0.04 0.04 0.16 -0.55 8.46 8.16 8rsaA1 SER 21 HA -0.04 0.13 0.44 -0.75 4.49 4.26 8rsaA1 SER 21 HB2 0.02 0.01 0.07 -0.04 3.95 4.01 8rsaA1 SER 21 HB3 0.02 0.07 0.12 -0.04 3.93 4.09 8rsaA1 SER 22 H 0.08 0.01 0.06 -0.55 8.46 8.06 8rsaA1 SER 22 HA 0.01 0.35 0.87 -0.75 4.49 4.97 8rsaA1 SER 22 HB2 0.02 -0.03 0.16 -0.04 3.95 4.07 8rsaA1 SER 22 HB3 0.02 0.13 -0.04 -0.04 3.93 3.99 8rsaA1 SER 23 H 0.03 0.25 0.16 -0.55 8.46 8.35 8rsaA1 SER 23 HA 0.05 0.15 0.49 -0.75 4.49 4.42 8rsaA1 SER 23 HB2 0.03 -0.01 0.11 -0.04 3.95 4.04 8rsaA1 SER 23 HB3 0.03 0.06 0.09 -0.04 3.93 4.07 8rsaA1 ASN 24 H 0.05 0.01 -0.41 -0.55 8.53 7.64 8rsaA1 ASN 24 HA 0.05 0.22 0.71 -0.75 4.76 4.98 8rsaA1 ASN 24 HB2 0.03 -0.03 0.02 -0.04 2.88 2.85 8rsaA1 ASN 24 HB3 0.02 0.03 -0.09 -0.04 2.79 2.70 8rsaA1 ASN 24 HD21 0.01 0.07 -0.01 -0.04 7.03 7.06 8rsaA1 ASN 24 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 8rsaA1 TYR 25 H 0.16 0.46 -0.40 -0.55 8.29 7.96 8rsaA1 TYR 25 HA -0.04 0.06 0.37 -0.75 4.56 4.19 8rsaA1 TYR 25 HB2 -0.02 -0.04 0.09 -0.04 3.06 3.04 8rsaA1 TYR 25 HB3 -0.00 0.05 0.04 -0.04 2.98 3.02 8rsaA1 TYR 25 HD2 -0.03 -0.06 -0.12 -0.04 7.15 6.90 8rsaA1 TYR 25 HE2 -0.09 0.07 -0.15 -0.04 6.85 6.63 8rsaA1 CYS 26 H 0.18 0.18 -0.23 -0.55 8.50 8.09 8rsaA1 CYS 26 HA -0.05 0.07 0.25 -0.75 4.58 4.10 8rsaA1 CYS 26 HB2 0.15 0.03 -0.21 -0.04 2.97 2.90 8rsaA1 CYS 26 HB3 -0.03 0.04 -0.18 -0.04 2.97 2.76 8rsaA1 ASN 27 H 0.06 0.13 -0.33 -0.55 8.53 7.84 8rsaA1 ASN 27 HA 0.17 0.08 0.30 -0.75 4.76 4.55 8rsaA1 ASN 27 HB2 0.03 0.07 0.09 -0.04 2.88 3.04 8rsaA1 ASN 27 HB3 0.05 0.08 0.01 -0.04 2.79 2.89 8rsaA1 ASN 27 HD21 0.06 0.04 0.09 -0.04 7.03 7.18 8rsaA1 ASN 27 HD22 0.04 -0.01 0.06 -0.04 7.74 7.80 8rsaA1 GLN 28 H -0.09 0.35 -0.26 -0.55 8.47 7.93 8rsaA1 GLN 28 HA -0.08 0.09 0.54 -0.75 4.36 4.15 8rsaA1 GLN 28 HB2 -0.21 0.07 0.13 -0.04 2.15 2.09 8rsaA1 GLN 28 HB3 -0.15 -0.02 -0.02 -0.04 2.02 1.80 8rsaA1 GLN 28 HG2 -0.06 0.00 0.00 -0.04 2.40 2.31 8rsaA1 GLN 28 HG3 -0.05 0.06 0.03 -0.04 2.39 2.39 8rsaA1 GLN 28 HE21 -0.01 -0.05 -0.06 -0.04 6.97 6.80 8rsaA1 GLN 28 HE22 -0.02 0.03 -0.04 -0.04 7.69 7.62 8rsaA1 MET 29 H -0.40 0.62 0.04 -0.55 8.47 8.17 8rsaA1 MET 29 HA -0.36 0.04 0.45 -0.75 4.52 3.90 8rsaA1 MET 29 HB2 -0.77 0.01 -0.02 -0.04 2.15 1.32 8rsaA1 MET 29 HB3 -1.10 0.06 -0.11 -0.04 2.03 0.84 8rsaA1 MET 29 HG2 -1.08 0.02 0.02 -0.04 2.63 1.55 8rsaA1 MET 29 HG3 -2.01 -0.05 -0.11 -0.04 2.56 0.35 8rsaA1 MET 29 HE3 -0.63 0.01 -0.07 -0.04 2.10 1.37 8rsaA1 MET 30 H -0.18 0.62 -0.09 -0.55 8.47 8.26 8rsaA1 MET 30 HA -0.01 0.07 0.33 -0.75 4.52 4.14 8rsaA1 MET 30 HB2 -0.23 0.08 -0.04 -0.04 2.15 1.92 8rsaA1 MET 30 HB3 -0.22 -0.02 -0.15 -0.04 2.03 1.60 8rsaA1 MET 30 HG2 -0.34 0.06 -0.01 -0.04 2.63 2.30 8rsaA1 MET 30 HG3 -1.56 -0.04 -0.19 -0.04 2.56 0.72 8rsaA1 MET 30 HE3 -0.22 0.01 -0.20 -0.04 2.10 1.65 8rsaA1 LYS 31 H -0.07 0.28 -0.49 -0.55 8.42 7.58 8rsaA1 LYS 31 HA -0.01 -0.03 0.45 -0.75 4.32 3.99 8rsaA1 LYS 31 HB2 -0.01 0.06 0.10 -0.04 1.87 1.99 8rsaA1 LYS 31 HB3 -0.05 0.13 0.15 -0.04 1.79 1.98 8rsaA1 LYS 31 HG2 -0.03 -0.01 -0.20 -0.04 1.46 1.18 8rsaA1 LYS 31 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.40 8rsaA1 LYS 31 HD2 -0.02 0.03 0.02 -0.04 1.69 1.68 8rsaA1 LYS 31 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.59 8rsaA1 LYS 31 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 8rsaA1 LYS 31 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.88 8rsaA1 SER 32 H -0.10 0.49 -0.01 -0.55 8.46 8.29 8rsaA1 SER 32 HA -0.05 0.06 0.49 -0.75 4.49 4.23 8rsaA1 SER 32 HB2 -0.07 -0.04 0.11 -0.04 3.95 3.90 8rsaA1 SER 32 HB3 -0.09 0.01 0.12 -0.04 3.93 3.93 8rsaA1 ARG 33 H -0.06 0.50 -0.21 -0.55 8.46 8.14 8rsaA1 ARG 33 HA -0.03 0.09 0.57 -0.75 4.34 4.21 8rsaA1 ARG 33 HB2 0.06 -0.01 0.06 -0.04 1.90 1.96 8rsaA1 ARG 33 HB3 0.01 0.07 0.12 -0.04 1.80 1.97 8rsaA1 ARG 33 HG2 -0.11 -0.05 0.03 -0.04 1.67 1.50 8rsaA1 ARG 33 HG3 0.11 0.06 0.04 -0.04 1.67 1.83 8rsaA1 ARG 33 HD2 -0.01 0.07 0.12 -0.04 3.22 3.35 8rsaA1 ARG 33 HD3 -0.05 -0.05 -0.15 -0.04 3.22 2.93 8rsaA1 ASN 34 H -0.02 0.36 -0.68 -0.55 8.53 7.64 8rsaA1 ASN 34 HA 0.00 0.06 0.32 -0.75 4.76 4.38 8rsaA1 ASN 34 HB2 -0.01 0.22 -0.15 -0.04 2.88 2.90 8rsaA1 ASN 34 HB3 0.00 -0.10 0.26 -0.04 2.79 2.91 8rsaA1 ASN 34 HD21 -0.00 -0.03 0.00 -0.04 7.03 6.96 8rsaA1 ASN 34 HD22 -0.00 -0.02 -0.00 -0.04 7.74 7.68 8rsaA1 LEU 35 H -0.01 0.50 -0.11 -0.55 8.37 8.20 8rsaA1 LEU 35 HA -0.00 0.11 0.71 -0.75 4.35 4.42 8rsaA1 LEU 35 HB2 -0.04 -0.02 0.07 -0.04 1.64 1.61 8rsaA1 LEU 35 HB3 -0.05 -0.06 0.15 -0.04 1.64 1.64 8rsaA1 LEU 35 HG -0.03 0.05 -0.22 -0.04 1.64 1.39 8rsaA1 LEU 35 HD13 -0.16 -0.00 0.00 -0.04 0.93 0.73 8rsaA1 LEU 35 HD23 -0.09 -0.00 -0.05 -0.04 0.89 0.71 8rsaA1 THR 36 H 0.04 0.15 -0.29 -0.55 8.28 7.63 8rsaA1 THR 36 HA 0.14 0.38 1.01 -0.75 4.39 5.17 8rsaA1 THR 36 HB 0.12 -0.03 0.07 -0.04 4.32 4.44 8rsaA1 THR 36 HG23 0.19 -0.02 -0.25 -0.04 1.22 1.10 8rsaA1 LYS 37 H 0.07 0.25 -0.26 -0.55 8.42 7.92 8rsaA1 LYS 37 HA 0.10 0.09 0.33 -0.75 4.32 4.09 8rsaA1 LYS 37 HB2 0.04 0.09 0.14 -0.04 1.87 2.09 8rsaA1 LYS 37 HB3 0.05 -0.03 0.09 -0.04 1.79 1.86 8rsaA1 LYS 37 HG2 0.06 -0.01 -0.08 -0.04 1.46 1.38 8rsaA1 LYS 37 HG3 0.05 -0.00 0.07 -0.04 1.46 1.54 8rsaA1 LYS 37 HD2 0.02 -0.03 0.01 -0.04 1.69 1.66 8rsaA1 LYS 37 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 8rsaA1 LYS 37 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 8rsaA1 LYS 37 HE3 0.02 0.06 0.04 -0.04 2.99 3.07 8rsaA1 ASP 38 H 0.06 0.08 -0.01 -0.55 8.40 7.98 8rsaA1 ASP 38 HA 0.02 0.23 0.91 -0.75 4.63 5.03 8rsaA1 ASP 38 HB2 -0.02 -0.01 0.00 -0.04 2.71 2.64 8rsaA1 ASP 38 HB3 -0.07 -0.01 0.03 -0.04 2.70 2.61 8rsaA1 ARG 39 H 0.08 0.17 -0.12 -0.55 8.46 8.03 8rsaA1 ARG 39 HA -0.30 0.10 0.39 -0.75 4.34 3.78 8rsaA1 ARG 39 HB2 -0.05 -0.01 0.03 -0.04 1.90 1.82 8rsaA1 ARG 39 HB3 -0.14 0.11 -0.18 -0.04 1.80 1.54 8rsaA1 ARG 39 HG2 -0.02 -0.08 -0.21 -0.04 1.67 1.32 8rsaA1 ARG 39 HG3 0.03 0.03 -0.52 -0.04 1.67 1.17 8rsaA1 ARG 39 HD2 -0.01 0.04 -0.12 -0.04 3.22 3.09 8rsaA1 ARG 39 HD3 -0.03 -0.01 -0.11 -0.04 3.22 3.03 8rsaA1 CYS 40 H 0.10 0.14 0.03 -0.55 8.50 8.23 8rsaA1 CYS 40 HA 0.20 0.14 0.67 -0.75 4.58 4.83 8rsaA1 CYS 40 HB2 0.05 0.01 0.05 -0.04 2.97 3.05 8rsaA1 CYS 40 HB3 0.04 0.06 -0.10 -0.04 2.97 2.93 8rsaA1 LYS 41 H 0.15 0.40 0.16 -0.55 8.42 8.58 8rsaA1 LYS 41 HA 0.07 0.04 0.48 -0.75 4.32 4.15 8rsaA1 LYS 41 HB2 0.04 0.12 0.19 -0.04 1.87 2.19 8rsaA1 LYS 41 HB3 0.05 -0.06 0.11 -0.04 1.79 1.86 8rsaA1 LYS 41 HG2 0.02 0.05 -0.09 -0.04 1.46 1.41 8rsaA1 LYS 41 HG3 0.03 -0.04 0.10 -0.04 1.46 1.51 8rsaA1 LYS 41 HD2 -0.02 0.00 0.08 -0.04 1.69 1.71 8rsaA1 LYS 41 HD3 -0.09 -0.01 0.03 -0.04 1.68 1.57 8rsaA1 LYS 41 HE2 -0.03 -0.02 0.05 -0.04 2.99 2.95 8rsaA1 LYS 41 HE3 0.00 0.07 0.09 -0.04 2.99 3.11 8rsaA1 PRO 42 HA 0.13 0.06 0.50 -0.51 4.44 4.63 8rsaA1 PRO 42 HB2 0.05 -0.00 0.05 -0.04 2.28 2.34 8rsaA1 PRO 42 HB3 0.04 0.05 0.10 -0.04 2.02 2.17 8rsaA1 PRO 42 HG2 0.04 0.01 0.13 -0.04 2.03 2.17 8rsaA1 PRO 42 HG3 0.03 0.04 0.11 -0.04 2.03 2.17 8rsaA1 PRO 42 HD2 0.05 0.09 0.25 -0.04 3.68 4.03 8rsaA1 PRO 42 HD3 0.05 0.21 0.30 -0.04 3.65 4.17 8rsaA1 VAL 43 H 0.07 0.23 0.03 -0.55 8.24 8.02 8rsaA1 VAL 43 HA 0.09 0.39 0.91 -0.75 4.13 4.77 8rsaA1 VAL 43 HB 0.05 -0.03 0.04 -0.04 2.12 2.13 8rsaA1 VAL 43 HG13 0.05 0.00 -0.03 -0.04 0.97 0.95 8rsaA1 VAL 43 HG23 0.06 -0.02 -0.19 -0.04 0.95 0.75 8rsaA1 ASN 44 H -0.02 0.49 0.32 -0.55 8.53 8.77 8rsaA1 ASN 44 HA -0.10 0.08 0.59 -0.75 4.76 4.58 8rsaA1 ASN 44 HB2 -0.19 0.09 -0.26 -0.04 2.88 2.49 8rsaA1 ASN 44 HB3 -0.32 -0.09 -0.11 -0.04 2.79 2.22 8rsaA1 ASN 44 HD21 -1.47 0.67 0.09 -0.04 7.03 6.28 8rsaA1 ASN 44 HD22 -1.53 -0.20 -0.20 -0.04 7.74 5.76 8rsaA1 THR 45 H -0.27 0.28 0.19 -0.55 8.28 7.93 8rsaA1 THR 45 HA -0.21 0.28 1.17 -0.75 4.39 4.89 8rsaA1 THR 45 HB -1.28 -0.01 -0.01 -0.04 4.32 2.97 8rsaA1 THR 45 HG23 -0.34 -0.01 -0.30 -0.04 1.22 0.53 8rsaA1 PHE 46 H -0.02 0.54 0.30 -0.55 8.34 8.60 8rsaA1 PHE 46 HA -0.21 0.31 0.71 -0.75 4.62 4.67 8rsaA1 PHE 46 HB2 -0.05 -0.09 0.01 -0.04 3.15 2.98 8rsaA1 PHE 46 HB3 -0.19 -0.00 -0.23 -0.04 3.06 2.60 8rsaA1 PHE 46 HD2 -0.05 -0.03 -0.32 -0.04 7.28 6.84 8rsaA1 PHE 46 HE2 -0.19 0.05 -0.21 -0.04 7.38 7.00 8rsaA1 PHE 46 HZ -0.20 0.01 -0.28 -0.04 7.32 6.81 8rsaA1 VAL 47 H -0.08 0.63 0.29 -0.55 8.24 8.53 8rsaA1 VAL 47 HA -0.05 0.17 0.93 -0.75 4.13 4.44 8rsaA1 VAL 47 HB 0.05 -0.04 0.15 -0.04 2.12 2.23 8rsaA1 VAL 47 HG13 0.11 -0.02 -0.13 -0.04 0.97 0.89 8rsaA1 VAL 47 HG23 0.06 0.06 -0.09 -0.04 0.95 0.94 8rsaA1 HIS 48 H 0.05 0.89 0.22 -0.55 8.41 9.02 8rsaA1 HIS 48 HA 0.03 0.34 0.69 -0.75 4.63 4.93 8rsaA1 HIS 48 HB2 -0.01 -0.04 0.17 -0.04 3.26 3.35 8rsaA1 HIS 48 HB3 -0.01 0.29 0.16 -0.04 3.20 3.59 8rsaA1 HIS 48 HD2 -0.05 -0.01 -0.51 -0.04 6.97 6.35 8rsaA1 HIS 48 HE1 -0.33 -0.06 -0.33 -0.04 7.75 6.98 8rsaA1 GLU 49 H 0.06 0.33 -0.19 -0.55 8.60 8.25 8rsaA1 GLU 49 HA 0.06 0.15 0.65 -0.75 4.29 4.39 8rsaA1 GLU 49 HB2 0.07 0.01 -0.08 -0.04 2.09 2.06 8rsaA1 GLU 49 HB3 0.06 -0.09 0.12 -0.04 1.99 2.04 8rsaA1 GLU 49 HG2 0.08 -0.01 -0.38 -0.04 2.34 1.99 8rsaA1 GLU 49 HG3 0.07 0.00 -0.07 -0.04 2.34 2.30 8rsaA1 SER 50 H 0.05 0.12 0.15 -0.55 8.46 8.23 8rsaA1 SER 50 HA 0.04 0.16 0.61 -0.75 4.49 4.55 8rsaA1 SER 50 HB2 0.03 -0.04 0.17 -0.04 3.95 4.08 8rsaA1 SER 50 HB3 0.03 0.15 0.15 -0.04 3.93 4.22 8rsaA1 LEU 51 H 0.04 0.20 0.20 -0.55 8.37 8.27 8rsaA1 LEU 51 HA 0.08 0.15 0.47 -0.75 4.35 4.29 8rsaA1 LEU 51 HB2 0.05 0.06 0.15 -0.04 1.64 1.87 8rsaA1 LEU 51 HB3 0.04 -0.01 0.11 -0.04 1.64 1.74 8rsaA1 LEU 51 HG 0.04 0.00 -0.11 -0.04 1.64 1.53 8rsaA1 LEU 51 HD13 0.10 0.00 0.05 -0.04 0.93 1.04 8rsaA1 LEU 51 HD23 0.05 0.02 -0.00 -0.04 0.89 0.91 8rsaA1 ALA 52 H 0.03 0.08 -0.14 -0.55 8.40 7.83 8rsaA1 ALA 52 HA 0.02 0.13 0.39 -0.75 4.34 4.12 8rsaA1 ALA 52 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 8rsaA1 ASP 53 H 0.04 0.04 -0.32 -0.55 8.40 7.61 8rsaA1 ASP 53 HA 0.03 0.10 0.44 -0.75 4.63 4.44 8rsaA1 ASP 53 HB2 0.05 0.01 0.08 -0.04 2.71 2.81 8rsaA1 ASP 53 HB3 0.05 0.05 -0.02 -0.04 2.70 2.73 8rsaA1 VAL 54 H 0.06 0.40 -0.26 -0.55 8.24 7.89 8rsaA1 VAL 54 HA 0.07 0.06 0.53 -0.75 4.13 4.03 8rsaA1 VAL 54 HB 0.13 0.06 0.10 -0.04 2.12 2.37 8rsaA1 VAL 54 HG13 0.23 0.00 -0.09 -0.04 0.97 1.07 8rsaA1 VAL 54 HG23 0.12 0.04 -0.11 -0.04 0.95 0.96 8rsaA1 GLN 55 H 0.02 0.62 -0.00 -0.55 8.47 8.56 8rsaA1 GLN 55 HA -0.08 0.03 0.36 -0.75 4.36 3.92 8rsaA1 GLN 55 HB2 -0.01 0.03 0.07 -0.04 2.15 2.20 8rsaA1 GLN 55 HB3 -0.03 0.03 0.04 -0.04 2.02 2.01 8rsaA1 GLN 55 HG2 -0.03 -0.02 0.04 -0.04 2.40 2.34 8rsaA1 GLN 55 HG3 0.01 0.17 0.09 -0.04 2.39 2.63 8rsaA1 GLN 55 HE21 0.01 -0.02 -0.06 -0.04 6.97 6.85 8rsaA1 GLN 55 HE22 0.00 0.02 -0.04 -0.04 7.69 7.62 8rsaA1 ALA 56 H 0.00 0.31 -0.48 -0.55 8.40 7.68 8rsaA1 ALA 56 HA -0.02 0.05 0.39 -0.75 4.34 4.02 8rsaA1 ALA 56 HB3 0.02 0.04 0.07 -0.04 1.41 1.49 8rsaA1 VAL 57 H -0.02 0.46 -0.42 -0.55 8.24 7.71 8rsaA1 VAL 57 HA -0.02 -0.03 0.37 -0.75 4.13 3.69 8rsaA1 VAL 57 HB -0.03 0.16 0.04 -0.04 2.12 2.25 8rsaA1 VAL 57 HG13 -0.01 -0.03 -0.26 -0.04 0.97 0.64 8rsaA1 VAL 57 HG23 0.03 0.00 0.07 -0.04 0.95 1.01 8rsaA1 CYS 58 H -0.14 0.37 -0.44 -0.55 8.50 7.74 8rsaA1 CYS 58 HA -0.57 0.01 0.14 -0.75 4.58 3.41 8rsaA1 CYS 58 HB2 -0.16 0.20 0.00 -0.04 2.97 2.97 8rsaA1 CYS 58 HB3 -0.31 -0.05 -0.06 -0.04 2.97 2.51 8rsaA1 SER 59 H -0.12 0.42 -0.67 -0.55 8.46 7.54 8rsaA1 SER 59 HA -0.14 0.18 0.75 -0.75 4.49 4.52 8rsaA1 SER 59 HB2 -0.01 -0.05 0.17 -0.04 3.95 4.01 8rsaA1 SER 59 HB3 -0.05 -0.03 -0.10 -0.04 3.93 3.71 8rsaA1 GLN 60 H -0.06 0.54 -0.17 -0.55 8.47 8.24 8rsaA1 GLN 60 HA 0.17 0.10 0.70 -0.75 4.36 4.58 8rsaA1 GLN 60 HB2 -0.08 0.13 0.11 -0.04 2.15 2.28 8rsaA1 GLN 60 HB3 -0.40 -0.09 0.25 -0.04 2.02 1.75 8rsaA1 GLN 60 HG2 0.21 0.01 -0.07 -0.04 2.40 2.52 8rsaA1 GLN 60 HG3 0.04 0.14 -0.17 -0.04 2.39 2.36 8rsaA1 GLN 60 HE21 0.07 -0.04 -0.09 -0.04 6.97 6.87 8rsaA1 GLN 60 HE22 0.05 0.14 -0.30 -0.04 7.69 7.54 8rsaA1 LYS 61 H -0.54 0.34 0.19 -0.55 8.42 7.86 8rsaA1 LYS 61 HA 0.00 0.05 0.45 -0.75 4.32 4.07 8rsaA1 LYS 61 HB2 -0.50 -0.03 0.10 -0.04 1.87 1.40 8rsaA1 LYS 61 HB3 -0.27 -0.04 0.15 -0.04 1.79 1.59 8rsaA1 LYS 61 HG2 -0.06 0.15 -0.32 -0.04 1.46 1.19 8rsaA1 LYS 61 HG3 0.03 -0.02 0.02 -0.04 1.46 1.45 8rsaA1 LYS 61 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 8rsaA1 LYS 61 HD3 -0.07 -0.04 -0.06 -0.04 1.68 1.46 8rsaA1 LYS 61 HE2 -0.00 -0.05 -0.02 -0.04 2.99 2.88 8rsaA1 LYS 61 HE3 -0.03 0.04 -0.05 -0.04 2.99 2.92 8rsaA1 ASN 62 H 0.05 0.13 0.26 -0.55 8.53 8.43 8rsaA1 ASN 62 HA -0.50 0.29 0.74 -0.75 4.76 4.53 8rsaA1 ASN 62 HB2 0.07 0.05 0.13 -0.04 2.88 3.09 8rsaA1 ASN 62 HB3 -0.02 -0.10 0.18 -0.04 2.79 2.80 8rsaA1 ASN 62 HD21 -0.32 0.46 0.17 -0.04 7.03 7.30 8rsaA1 ASN 62 HD22 -1.10 0.16 0.12 -0.04 7.74 6.87 8rsaA1 VAL 63 H -0.34 0.73 0.25 -0.55 8.24 8.33 8rsaA1 VAL 63 HA -0.11 0.08 0.69 -0.75 4.13 4.04 8rsaA1 VAL 63 HB -0.10 -0.03 0.01 -0.04 2.12 1.96 8rsaA1 VAL 63 HG13 -0.10 0.01 -0.34 -0.04 0.97 0.50 8rsaA1 VAL 63 HG23 -0.14 0.02 -0.38 -0.04 0.95 0.40 8rsaA1 ALA 64 H -0.08 0.09 0.10 -0.55 8.40 7.97 8rsaA1 ALA 64 HA -0.09 0.17 0.64 -0.75 4.34 4.32 8rsaA1 ALA 64 HB3 -0.05 0.00 0.04 -0.04 1.41 1.36 8rsaA1 CYS 65 H -0.07 0.60 0.14 -0.55 8.50 8.62 8rsaA1 CYS 65 HA -0.08 0.14 0.54 -0.75 4.58 4.44 8rsaA1 CYS 65 HB2 -0.04 -0.13 -0.02 -0.04 2.97 2.73 8rsaA1 CYS 65 HB3 -0.05 -0.06 0.03 -0.04 2.97 2.84 8rsaA1 LYS 66 H -0.05 0.17 0.07 -0.55 8.42 8.05 8rsaA1 LYS 66 HA -0.04 0.13 0.28 -0.75 4.32 3.94 8rsaA1 LYS 66 HB2 -0.04 -0.06 0.09 -0.04 1.87 1.82 8rsaA1 LYS 66 HB3 -0.03 0.05 -0.17 -0.04 1.79 1.60 8rsaA1 LYS 66 HG2 -0.02 0.04 0.02 -0.04 1.46 1.45 8rsaA1 LYS 66 HG3 -0.03 0.01 0.03 -0.04 1.46 1.44 8rsaA1 LYS 66 HD2 -0.05 -0.16 0.02 -0.04 1.69 1.46 8rsaA1 LYS 66 HD3 -0.03 0.12 0.08 -0.04 1.68 1.80 8rsaA1 LYS 66 HE2 -0.03 -0.05 -0.07 -0.04 2.99 2.80 8rsaA1 LYS 66 HE3 -0.04 0.09 -0.19 -0.04 2.99 2.81 8rsaA1 ASN 67 H -0.04 -0.01 -0.31 -0.55 8.53 7.62 8rsaA1 ASN 67 HA -0.03 0.22 0.66 -0.75 4.76 4.85 8rsaA1 ASN 67 HB2 -0.03 0.06 0.14 -0.04 2.88 3.01 8rsaA1 ASN 67 HB3 -0.04 0.03 0.04 -0.04 2.79 2.77 8rsaA1 ASN 67 HD21 -0.03 -0.00 -0.05 -0.04 7.03 6.90 8rsaA1 ASN 67 HD22 -0.06 0.07 -0.02 -0.04 7.74 7.68 8rsaA1 GLY 68 H -0.03 0.52 -0.43 -0.55 8.43 7.94 8rsaA1 GLY 68 HA2 -0.03 0.07 0.27 -0.51 4.01 3.81 8rsaA1 GLY 68 HA3 -0.02 0.13 0.57 -0.51 4.01 4.18 8rsaA1 GLN 69 H -0.03 -0.04 -0.37 -0.55 8.47 7.48 8rsaA1 GLN 69 HA -0.02 0.16 0.38 -0.75 4.36 4.13 8rsaA1 GLN 69 HB2 -0.02 -0.07 0.00 -0.04 2.15 2.02 8rsaA1 GLN 69 HB3 -0.00 -0.02 0.09 -0.04 2.02 2.04 8rsaA1 GLN 69 HG2 -0.00 0.07 -0.01 -0.04 2.40 2.41 8rsaA1 GLN 69 HG3 -0.01 0.02 -0.08 -0.04 2.39 2.28 8rsaA1 GLN 69 HE21 0.04 0.04 -0.03 -0.04 6.97 6.98 8rsaA1 GLN 69 HE22 0.02 -0.06 -0.03 -0.04 7.69 7.58 8rsaA1 THR 70 H -0.02 0.16 0.13 -0.55 8.28 8.00 8rsaA1 THR 70 HA -0.09 0.26 1.11 -0.75 4.39 4.92 8rsaA1 THR 70 HB -0.07 0.05 0.11 -0.04 4.32 4.36 8rsaA1 THR 70 HG23 -0.04 0.01 -0.11 -0.04 1.22 1.04 8rsaA1 ASN 71 H -0.03 0.01 -0.23 -0.55 8.53 7.73 8rsaA1 ASN 71 HA 0.04 0.28 0.81 -0.75 4.76 5.14 8rsaA1 ASN 71 HB2 0.19 0.18 0.30 -0.04 2.88 3.51 8rsaA1 ASN 71 HB3 0.13 -0.02 0.09 -0.04 2.79 2.95 8rsaA1 ASN 71 HD21 0.06 -0.09 -0.03 -0.04 7.03 6.93 8rsaA1 ASN 71 HD22 0.05 0.57 0.15 -0.04 7.74 8.47 8rsaA1 CYS 72 H -0.28 0.32 -0.35 -0.55 8.50 7.64 8rsaA1 CYS 72 HA -0.09 0.32 0.96 -0.75 4.58 5.01 8rsaA1 CYS 72 HB2 -0.15 0.08 -0.41 -0.04 2.97 2.46 8rsaA1 CYS 72 HB3 -0.14 0.01 -0.26 -0.04 2.97 2.53 8rsaA1 TYR 73 H -0.01 0.50 0.25 -0.55 8.29 8.48 8rsaA1 TYR 73 HA -0.09 0.42 0.73 -0.75 4.56 4.86 8rsaA1 TYR 73 HB2 -0.09 -0.14 -0.24 -0.04 3.06 2.55 8rsaA1 TYR 73 HB3 -0.08 0.08 -0.26 -0.04 2.98 2.68 8rsaA1 TYR 73 HD2 -0.05 0.03 -0.46 -0.04 7.15 6.63 8rsaA1 TYR 73 HE2 0.06 -0.05 -0.13 -0.04 6.85 6.69 8rsaA1 GLN 74 H -0.08 0.64 0.23 -0.55 8.47 8.71 8rsaA1 GLN 74 HA -0.07 0.28 0.97 -0.75 4.36 4.79 8rsaA1 GLN 74 HB2 -0.11 -0.04 -0.03 -0.04 2.15 1.93 8rsaA1 GLN 74 HB3 -0.17 -0.02 0.09 -0.04 2.02 1.87 8rsaA1 GLN 74 HG2 -0.12 0.26 -0.18 -0.04 2.40 2.32 8rsaA1 GLN 74 HG3 -0.06 -0.05 -0.12 -0.04 2.39 2.13 8rsaA1 GLN 74 HE21 -0.29 -0.04 -0.05 -0.04 6.97 6.55 8rsaA1 GLN 74 HE22 -0.39 0.15 -0.06 -0.04 7.69 7.35 8rsaA1 SER 75 H -0.01 0.50 0.32 -0.55 8.46 8.72 8rsaA1 SER 75 HA -0.04 0.01 0.54 -0.75 4.49 4.25 8rsaA1 SER 75 HB2 0.07 -0.02 0.12 -0.04 3.95 4.08 8rsaA1 SER 75 HB3 0.04 -0.00 0.18 -0.04 3.93 4.10 8rsaA1 TYR 76 H 0.10 0.09 0.22 -0.55 8.29 8.15 8rsaA1 TYR 76 HA 0.08 0.14 0.54 -0.75 4.56 4.56 8rsaA1 TYR 76 HB2 0.05 -0.04 0.16 -0.04 3.06 3.19 8rsaA1 TYR 76 HB3 0.06 0.00 0.05 -0.04 2.98 3.05 8rsaA1 TYR 76 HD2 0.03 0.01 0.07 -0.04 7.15 7.21 8rsaA1 TYR 76 HE2 0.02 0.05 0.02 -0.04 6.85 6.90 8rsaA1 SER 77 H 0.18 -0.00 -0.02 -0.55 8.46 8.07 8rsaA1 SER 77 HA 0.12 0.15 0.71 -0.75 4.49 4.72 8rsaA1 SER 77 HB2 0.06 0.04 -0.06 -0.04 3.95 3.95 8rsaA1 SER 77 HB3 0.04 0.02 0.09 -0.04 3.93 4.04 8rsaA1 THR 78 H -0.12 0.09 0.07 -0.55 8.28 7.77 8rsaA1 THR 78 HA -0.31 0.07 0.03 -0.75 4.39 3.44 8rsaA1 THR 78 HB -0.15 -0.04 -0.41 -0.04 4.32 3.68 8rsaA1 THR 78 HG23 -0.41 -0.00 -0.09 -0.04 1.22 0.68 8rsaA1 MET 79 H -0.02 0.72 0.33 -0.55 8.47 8.94 8rsaA1 MET 79 HA 0.03 0.14 0.77 -0.75 4.52 4.69 8rsaA1 MET 79 HB2 0.07 0.02 -0.01 -0.04 2.15 2.18 8rsaA1 MET 79 HB3 0.07 -0.00 -0.01 -0.04 2.03 2.05 8rsaA1 MET 79 HG2 0.05 0.03 -0.11 -0.04 2.63 2.56 8rsaA1 MET 79 HG3 0.04 0.07 -0.46 -0.04 2.56 2.17 8rsaA1 MET 79 HE3 0.06 0.01 -0.17 -0.04 2.10 1.96 8rsaA1 SER 80 H 0.06 0.19 0.15 -0.55 8.46 8.31 8rsaA1 SER 80 HA 0.04 0.14 0.76 -0.75 4.49 4.69 8rsaA1 SER 80 HB2 0.02 -0.04 0.21 -0.04 3.95 4.10 8rsaA1 SER 80 HB3 0.11 0.12 0.31 -0.04 3.93 4.42 8rsaA1 ILE 81 H 0.08 0.70 0.54 -0.55 8.25 9.02 8rsaA1 ILE 81 HA 0.10 0.24 1.06 -0.75 4.18 4.83 8rsaA1 ILE 81 HB 0.04 0.03 -0.02 -0.04 1.89 1.90 8rsaA1 ILE 81 HG12 0.07 -0.03 -0.09 -0.04 1.49 1.40 8rsaA1 ILE 81 HG13 0.06 -0.06 -0.17 -0.04 1.21 1.00 8rsaA1 ILE 81 HG23 0.12 0.02 -0.28 -0.04 0.93 0.75 8rsaA1 ILE 81 HD13 0.09 -0.01 -0.19 -0.04 0.88 0.73 8rsaA1 THR 82 H 0.06 0.70 0.32 -0.55 8.28 8.81 8rsaA1 THR 82 HA 0.06 0.26 1.09 -0.75 4.39 5.04 8rsaA1 THR 82 HB 0.20 -0.01 0.04 -0.04 4.32 4.51 8rsaA1 THR 82 HG23 0.09 -0.01 -0.27 -0.04 1.22 0.98 8rsaA1 ASP 83 H 0.06 0.72 0.33 -0.55 8.40 8.96 8rsaA1 ASP 83 HA 0.02 0.13 0.78 -0.75 4.63 4.81 8rsaA1 ASP 83 HB2 0.05 0.03 0.13 -0.04 2.71 2.88 8rsaA1 ASP 83 HB3 0.06 -0.04 0.04 -0.04 2.70 2.72 8rsaA1 CYS 84 H 0.02 0.73 0.42 -0.55 8.50 9.12 8rsaA1 CYS 84 HA 0.12 0.20 0.94 -0.75 4.58 5.09 8rsaA1 CYS 84 HB2 -0.07 0.04 0.09 -0.04 2.97 2.99 8rsaA1 CYS 84 HB3 -0.12 -0.04 -0.11 -0.04 2.97 2.66 8rsaA1 ARG 85 H 0.21 0.43 0.27 -0.55 8.46 8.81 8rsaA1 ARG 85 HA 0.16 0.31 1.08 -0.75 4.34 5.14 8rsaA1 ARG 85 HB2 0.08 -0.00 -0.10 -0.04 1.90 1.84 8rsaA1 ARG 85 HB3 0.09 -0.05 0.07 -0.04 1.80 1.87 8rsaA1 ARG 85 HG2 0.05 -0.08 -0.04 -0.04 1.67 1.57 8rsaA1 ARG 85 HG3 0.05 0.12 -0.24 -0.04 1.67 1.57 8rsaA1 ARG 85 HD2 0.04 0.00 0.02 -0.04 3.22 3.24 8rsaA1 ARG 85 HD3 0.07 0.13 0.15 -0.04 3.22 3.52 8rsaA1 GLU 86 H 0.13 0.76 0.34 -0.55 8.60 9.29 8rsaA1 GLU 86 HA -0.44 0.06 0.63 -0.75 4.29 3.79 8rsaA1 GLU 86 HB2 -0.08 0.08 0.17 -0.04 2.09 2.23 8rsaA1 GLU 86 HB3 -0.05 -0.04 0.17 -0.04 1.99 2.03 8rsaA1 GLU 86 HG2 -0.21 0.15 0.06 -0.04 2.34 2.30 8rsaA1 GLU 86 HG3 -0.54 -0.09 0.04 -0.04 2.34 1.70 8rsaA1 THR 87 H -0.17 0.45 0.35 -0.55 8.28 8.35 8rsaA1 THR 87 HA -0.02 0.15 0.64 -0.75 4.39 4.41 8rsaA1 THR 87 HB -0.02 -0.07 0.11 -0.04 4.32 4.30 8rsaA1 THR 87 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 8rsaA1 GLY 88 H -0.02 0.12 0.16 -0.55 8.43 8.15 8rsaA1 GLY 88 HA2 -0.02 0.15 0.36 -0.51 4.01 3.99 8rsaA1 GLY 88 HA3 -0.01 0.01 0.35 -0.51 4.01 3.85 8rsaA1 SER 89 H -0.03 -0.03 -0.29 -0.55 8.46 7.57 8rsaA1 SER 89 HA -0.02 0.26 0.78 -0.75 4.49 4.76 8rsaA1 SER 89 HB2 -0.01 0.04 0.11 -0.04 3.95 4.05 8rsaA1 SER 89 HB3 -0.01 -0.04 -0.02 -0.04 3.93 3.82 8rsaA1 SER 90 H -0.06 0.29 -0.30 -0.55 8.46 7.84 8rsaA1 SER 90 HA -0.06 0.11 0.50 -0.75 4.49 4.29 8rsaA1 SER 90 HB2 -0.17 -0.03 0.25 -0.04 3.95 3.96 8rsaA1 SER 90 HB3 -0.12 0.28 0.17 -0.04 3.93 4.22 8rsaA1 LYS 91 H -0.03 0.42 0.04 -0.55 8.42 8.29 8rsaA1 LYS 91 HA 0.02 0.08 0.65 -0.75 4.32 4.32 8rsaA1 LYS 91 HB2 0.00 0.09 -0.16 -0.04 1.87 1.76 8rsaA1 LYS 91 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 8rsaA1 LYS 91 HG2 0.03 0.15 -0.19 -0.04 1.46 1.40 8rsaA1 LYS 91 HG3 0.03 -0.03 0.02 -0.04 1.46 1.45 8rsaA1 LYS 91 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 8rsaA1 LYS 91 HD3 0.01 -0.03 -0.03 -0.04 1.68 1.58 8rsaA1 LYS 91 HE2 0.02 0.05 -0.03 -0.04 2.99 2.99 8rsaA1 LYS 91 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 8rsaA1 TYR 92 H 0.15 0.14 -0.00 -0.55 8.29 8.02 8rsaA1 TYR 92 HA -0.00 -0.04 0.22 -0.75 4.56 3.98 8rsaA1 TYR 92 HB2 -0.00 -0.09 0.02 -0.04 3.06 2.95 8rsaA1 TYR 92 HB3 -0.00 0.02 0.06 -0.04 2.98 3.02 8rsaA1 TYR 92 HD2 0.01 -0.10 -0.39 -0.04 7.15 6.63 8rsaA1 TYR 92 HE2 0.01 0.08 -0.33 -0.04 6.85 6.56 8rsaA1 PRO 93 HA -1.03 0.03 0.28 -0.51 4.44 3.21 8rsaA1 PRO 93 HB2 -0.42 0.03 0.10 -0.04 2.28 1.95 8rsaA1 PRO 93 HB3 -0.95 0.07 0.07 -0.04 2.02 1.16 8rsaA1 PRO 93 HG2 -0.18 0.02 -0.03 -0.04 2.03 1.80 8rsaA1 PRO 93 HG3 -0.17 0.02 0.05 -0.04 2.03 1.89 8rsaA1 PRO 93 HD2 -0.08 0.11 0.30 -0.04 3.68 3.97 8rsaA1 PRO 93 HD3 -0.09 0.08 0.15 -0.04 3.65 3.75 8rsaA1 ASN 94 H -0.11 0.51 0.04 -0.55 8.53 8.43 8rsaA1 ASN 94 HA -0.07 0.13 0.66 -0.75 4.76 4.73 8rsaA1 ASN 94 HB2 -0.04 0.06 0.21 -0.04 2.88 3.07 8rsaA1 ASN 94 HB3 -0.04 -0.04 0.09 -0.04 2.79 2.77 8rsaA1 ASN 94 HD21 -0.04 -0.02 -0.02 -0.04 7.03 6.91 8rsaA1 ASN 94 HD22 -0.04 0.04 0.02 -0.04 7.74 7.72 8rsaA1 CYS 95 H -0.04 0.42 -0.30 -0.55 8.50 8.04 8rsaA1 CYS 95 HA -0.08 -0.04 0.27 -0.75 4.58 3.97 8rsaA1 CYS 95 HB2 0.16 0.04 -0.00 -0.04 2.97 3.13 8rsaA1 CYS 95 HB3 0.07 0.02 -0.10 -0.04 2.97 2.92 8rsaA1 ALA 96 H -0.27 0.16 0.18 -0.55 8.40 7.92 8rsaA1 ALA 96 HA -0.02 0.14 0.82 -0.75 4.34 4.52 8rsaA1 ALA 96 HB3 -0.07 0.02 -0.02 -0.04 1.41 1.30 8rsaA1 TYR 97 H 0.15 0.18 0.10 -0.55 8.29 8.18 8rsaA1 TYR 97 HA 0.03 0.25 0.99 -0.75 4.56 5.08 8rsaA1 TYR 97 HB2 0.04 -0.16 -0.27 -0.04 3.06 2.63 8rsaA1 TYR 97 HB3 0.05 0.03 -0.22 -0.04 2.98 2.80 8rsaA1 TYR 97 HD2 0.03 -0.05 -0.53 -0.04 7.15 6.56 8rsaA1 TYR 97 HE2 0.02 0.14 -0.25 -0.04 6.85 6.71 8rsaA1 LYS 98 H 0.15 0.85 0.34 -0.55 8.42 9.21 8rsaA1 LYS 98 HA 0.08 0.12 0.86 -0.75 4.32 4.62 8rsaA1 LYS 98 HB2 0.05 -0.03 0.07 -0.04 1.87 1.92 8rsaA1 LYS 98 HB3 0.07 0.06 0.18 -0.04 1.79 2.06 8rsaA1 LYS 98 HG2 0.06 0.00 -0.34 -0.04 1.46 1.14 8rsaA1 LYS 98 HG3 0.05 -0.00 0.04 -0.04 1.46 1.50 8rsaA1 LYS 98 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.65 8rsaA1 LYS 98 HD3 0.04 0.00 -0.04 -0.04 1.68 1.64 8rsaA1 LYS 98 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 8rsaA1 LYS 98 HE3 0.03 0.00 -0.07 -0.04 2.99 2.91 8rsaA1 THR 99 H 0.09 0.21 0.21 -0.55 8.28 8.24 8rsaA1 THR 99 HA 0.12 0.27 0.93 -0.75 4.39 4.95 8rsaA1 THR 99 HB 0.08 0.03 0.21 -0.04 4.32 4.60 8rsaA1 THR 99 HG23 0.08 0.02 -0.17 -0.04 1.22 1.11 8rsaA1 THR 100 H 0.07 0.66 0.29 -0.55 8.28 8.75 8rsaA1 THR 100 HA 0.03 0.21 1.11 -0.75 4.39 4.98 8rsaA1 THR 100 HB 0.04 -0.08 0.09 -0.04 4.32 4.33 8rsaA1 THR 100 HG23 0.03 0.01 -0.14 -0.04 1.22 1.08 8rsaA1 GLN 101 H -0.00 0.20 0.15 -0.55 8.47 8.27 8rsaA1 GLN 101 HA -0.01 0.20 0.89 -0.75 4.36 4.68 8rsaA1 GLN 101 HB2 -0.09 -0.08 0.04 -0.04 2.15 1.98 8rsaA1 GLN 101 HB3 -0.04 0.02 0.14 -0.04 2.02 2.10 8rsaA1 GLN 101 HG2 -0.11 0.02 0.00 -0.04 2.40 2.28 8rsaA1 GLN 101 HG3 -0.05 0.04 -0.19 -0.04 2.39 2.15 8rsaA1 GLN 101 HE21 -0.04 -0.05 0.04 -0.04 6.97 6.88 8rsaA1 GLN 101 HE22 -0.05 -0.01 0.02 -0.04 7.69 7.60 8rsaA1 ALA 102 H 0.02 0.79 0.48 -0.55 8.40 9.14 8rsaA1 ALA 102 HA 0.00 0.11 0.59 -0.75 4.34 4.29 8rsaA1 ALA 102 HB3 0.03 0.01 -0.09 -0.04 1.41 1.31 8rsaA1 ASN 103 H 0.00 0.22 0.14 -0.55 8.53 8.35 8rsaA1 ASN 103 HA 0.01 0.31 0.86 -0.75 4.76 5.18 8rsaA1 ASN 103 HB2 -0.01 -0.02 0.13 -0.04 2.88 2.93 8rsaA1 ASN 103 HB3 -0.03 -0.02 -0.02 -0.04 2.79 2.68 8rsaA1 ASN 103 HD21 -0.00 0.00 -0.19 -0.04 7.03 6.80 8rsaA1 ASN 103 HD22 -0.02 -0.03 -0.32 -0.04 7.74 7.33 8rsaA1 LYS 104 H 0.01 0.61 0.30 -0.55 8.42 8.79 8rsaA1 LYS 104 HA -0.04 0.22 0.93 -0.75 4.32 4.68 8rsaA1 LYS 104 HB2 0.07 0.02 -0.09 -0.04 1.87 1.83 8rsaA1 LYS 104 HB3 0.08 -0.11 0.07 -0.04 1.79 1.78 8rsaA1 LYS 104 HG2 0.04 0.13 -0.08 -0.04 1.46 1.52 8rsaA1 LYS 104 HG3 0.04 -0.09 -0.41 -0.04 1.46 0.97 8rsaA1 LYS 104 HD2 0.09 -0.06 -0.17 -0.04 1.69 1.51 8rsaA1 LYS 104 HD3 0.07 0.09 -0.20 -0.04 1.68 1.61 8rsaA1 LYS 104 HE2 0.05 0.02 -0.12 -0.04 2.99 2.90 8rsaA1 LYS 104 HE3 0.06 -0.03 -0.16 -0.04 2.99 2.82 8rsaA1 HIS 105 H 0.09 0.03 0.17 -0.55 8.41 8.16 8rsaA1 HIS 105 HA 0.03 0.26 0.60 -0.75 4.63 4.77 8rsaA1 HIS 105 HB2 0.00 -0.18 0.04 -0.04 3.26 3.08 8rsaA1 HIS 105 HB3 -0.01 0.21 0.02 -0.04 3.20 3.38 8rsaA1 HIS 105 HD2 0.02 -0.11 0.05 -0.04 6.97 6.88 8rsaA1 HIS 105 HE1 0.06 0.19 0.01 -0.04 7.75 7.97 8rsaA1 ILE 106 H 0.09 0.18 0.26 -0.55 8.25 8.22 8rsaA1 ILE 106 HA 0.01 0.23 1.00 -0.75 4.18 4.67 8rsaA1 ILE 106 HB 0.02 0.06 0.03 -0.04 1.89 1.96 8rsaA1 ILE 106 HG12 0.09 -0.01 0.07 -0.04 1.49 1.59 8rsaA1 ILE 106 HG13 0.03 -0.02 -0.09 -0.04 1.21 1.08 8rsaA1 ILE 106 HG23 0.25 0.02 -0.16 -0.04 0.93 0.99 8rsaA1 ILE 106 HD13 0.18 0.01 -0.08 -0.04 0.88 0.95 8rsaA1 ILE 107 H -0.36 0.66 0.32 -0.55 8.25 8.31 8rsaA1 ILE 107 HA -0.12 0.43 0.88 -0.75 4.18 4.61 8rsaA1 ILE 107 HB -0.20 -0.12 0.08 -0.04 1.89 1.60 8rsaA1 ILE 107 HG12 -0.09 0.06 -0.23 -0.04 1.49 1.19 8rsaA1 ILE 107 HG13 -0.09 -0.08 -0.51 -0.04 1.21 0.49 8rsaA1 ILE 107 HG23 -0.13 0.01 -0.24 -0.04 0.93 0.53 8rsaA1 ILE 107 HD13 -0.08 0.01 -0.23 -0.04 0.88 0.54 8rsaA1 VAL 108 H -0.09 0.66 0.30 -0.55 8.24 8.56 8rsaA1 VAL 108 HA -0.17 0.10 1.09 -0.75 4.13 4.40 8rsaA1 VAL 108 HB -0.20 0.05 0.11 -0.04 2.12 2.05 8rsaA1 VAL 108 HG13 0.04 -0.02 -0.14 -0.04 0.97 0.81 8rsaA1 VAL 108 HG23 -0.08 0.03 -0.15 -0.04 0.95 0.71 8rsaA1 ALA 109 H -0.08 0.62 0.38 -0.55 8.40 8.77 8rsaA1 ALA 109 HA -0.01 0.33 0.89 -0.75 4.34 4.80 8rsaA1 ALA 109 HB3 0.07 -0.04 0.03 -0.04 1.41 1.44 8rsaA1 CYS 110 H -0.03 0.64 0.30 -0.55 8.50 8.87 8rsaA1 CYS 110 HA -0.36 0.23 0.92 -0.75 4.58 4.62 8rsaA1 CYS 110 HB2 -0.72 0.05 -0.07 -0.04 2.97 2.19 8rsaA1 CYS 110 HB3 -1.13 0.00 -0.23 -0.04 2.97 1.57 8rsaA1 GLU 111 H -0.37 0.65 0.33 -0.55 8.60 8.66 8rsaA1 GLU 111 HA 0.09 0.11 0.58 -0.75 4.29 4.31 8rsaA1 GLU 111 HB2 -0.09 -0.02 -0.09 -0.04 2.09 1.85 8rsaA1 GLU 111 HB3 0.00 -0.05 0.04 -0.04 1.99 1.95 8rsaA1 GLU 111 HG2 0.07 0.01 0.13 -0.04 2.34 2.51 8rsaA1 GLU 111 HG3 -0.01 0.11 -0.33 -0.04 2.34 2.07 8rsaA1 GLY 112 H 0.11 0.10 0.13 -0.55 8.43 8.23 8rsaA1 GLY 112 HA2 0.05 0.00 0.31 -0.51 4.01 3.87 8rsaA1 GLY 112 HA3 0.03 0.12 0.41 -0.51 4.01 4.06 8rsaA1 ASN 113 H 0.03 0.19 0.03 -0.55 8.53 8.24 8rsaA1 ASN 113 HA 0.05 0.02 0.62 -0.75 4.76 4.69 8rsaA1 ASN 113 HB2 0.02 0.01 -0.17 -0.04 2.88 2.70 8rsaA1 ASN 113 HB3 0.02 -0.01 0.12 -0.04 2.79 2.88 8rsaA1 ASN 113 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 8rsaA1 ASN 113 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 8rsaA1 PRO 114 HA 0.04 0.05 0.32 -0.51 4.44 4.34 8rsaA1 PRO 114 HB2 0.02 0.09 -0.07 -0.04 2.28 2.27 8rsaA1 PRO 114 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 8rsaA1 PRO 114 HG2 0.00 0.01 -0.03 -0.04 2.03 1.97 8rsaA1 PRO 114 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 8rsaA1 PRO 114 HD2 0.01 0.10 0.37 -0.04 3.68 4.12 8rsaA1 PRO 114 HD3 0.01 0.09 0.19 -0.04 3.65 3.90 8rsaA1 TYR 115 H 0.13 0.09 0.04 -0.55 8.29 8.00 8rsaA1 TYR 115 HA -0.05 0.19 0.32 -0.75 4.56 4.27 8rsaA1 TYR 115 HB2 -0.05 -0.01 0.09 -0.04 3.06 3.05 8rsaA1 TYR 115 HB3 -0.08 -0.02 0.13 -0.04 2.98 2.97 8rsaA1 TYR 115 HD2 -0.10 0.06 -0.14 -0.04 7.15 6.93 8rsaA1 TYR 115 HE2 -0.14 0.06 -0.07 -0.04 6.85 6.66 8rsaA1 VAL 116 H -0.18 0.56 0.30 -0.55 8.24 8.38 8rsaA1 VAL 116 HA -0.20 0.20 0.81 -0.75 4.13 4.18 8rsaA1 VAL 116 HB -0.13 0.04 0.06 -0.04 2.12 2.05 8rsaA1 VAL 116 HG13 -0.04 -0.02 -0.38 -0.04 0.97 0.49 8rsaA1 VAL 116 HG23 -0.09 0.04 -0.09 -0.04 0.95 0.77 8rsaA1 PRO 117 HA -0.43 0.22 0.55 -0.51 4.44 4.27 8rsaA1 PRO 117 HB2 -1.57 0.01 -0.05 -0.04 2.28 0.62 8rsaA1 PRO 117 HB3 -0.53 0.01 -0.00 -0.04 2.02 1.46 8rsaA1 PRO 117 HG2 -0.25 -0.03 -0.12 -0.04 2.03 1.58 8rsaA1 PRO 117 HG3 -0.23 0.14 -0.10 -0.04 2.03 1.81 8rsaA1 PRO 117 HD2 -0.20 0.06 0.15 -0.04 3.68 3.64 8rsaA1 PRO 117 HD3 -0.20 0.19 0.22 -0.04 3.65 3.82 8rsaA1 VAL 118 H -0.39 0.59 0.45 -0.55 8.24 8.34 8rsaA1 VAL 118 HA -0.21 0.19 0.78 -0.75 4.13 4.14 8rsaA1 VAL 118 HB -0.34 -0.04 0.05 -0.04 2.12 1.74 8rsaA1 VAL 118 HG13 -0.16 -0.00 -0.27 -0.04 0.97 0.49 8rsaA1 VAL 118 HG23 -0.36 0.01 -0.15 -0.04 0.95 0.41 8rsaA1 HIS 119 H -0.23 0.23 0.32 -0.55 8.41 8.18 8rsaA1 HIS 119 HA 0.23 0.24 0.76 -0.75 4.63 5.11 8rsaA1 HIS 119 HB2 -0.01 -0.12 -0.05 -0.04 3.26 3.04 8rsaA1 HIS 119 HB3 0.05 0.09 -0.06 -0.04 3.20 3.23 8rsaA1 HIS 119 HD2 0.11 0.06 0.10 -0.04 6.97 7.19 8rsaA1 HIS 119 HE1 0.01 -0.02 -0.08 -0.04 7.75 7.61 8rsaA1 PHE 120 H 0.19 0.26 0.12 -0.55 8.34 8.36 8rsaA1 PHE 120 HA 0.05 0.10 0.80 -0.75 4.62 4.81 8rsaA1 PHE 120 HB2 -0.53 0.03 0.02 -0.04 3.15 2.63 8rsaA1 PHE 120 HB3 -0.67 0.03 0.15 -0.04 3.06 2.52 8rsaA1 PHE 120 HD2 -0.02 0.01 -0.20 -0.04 7.28 7.02 8rsaA1 PHE 120 HE2 0.01 -0.06 -0.21 -0.04 7.38 7.08 8rsaA1 PHE 120 HZ 0.01 -0.04 -0.22 -0.04 7.32 7.02 8rsaA1 ASP 121 H -0.39 0.56 0.36 -0.55 8.40 8.39 8rsaA1 ASP 121 HA -0.06 0.09 0.65 -0.75 4.63 4.55 8rsaA1 ASP 121 HB2 -0.11 -0.07 -0.11 -0.04 2.71 2.38 8rsaA1 ASP 121 HB3 -0.19 0.06 -0.03 -0.04 2.70 2.50 8rsaA1 ALA 122 H -0.57 0.39 0.28 -0.55 8.40 7.95 8rsaA1 ALA 122 HA 0.06 0.07 0.38 -0.75 4.34 4.10 8rsaA1 ALA 122 HB3 -0.05 0.07 -0.12 -0.04 1.41 1.27 8rsaA1 SER 123 H 0.10 0.27 0.17 -0.55 8.46 8.45 8rsaA1 SER 123 HA 0.07 0.24 0.87 -0.75 4.49 4.91 8rsaA1 SER 123 HB2 0.15 -0.01 -0.01 -0.04 3.95 4.04 8rsaA1 SER 123 HB3 0.34 -0.02 -0.06 -0.04 3.93 4.16 8rsaA1 VAL 124 H 0.10 0.54 0.11 -0.55 8.24 8.44 8rsaA1 VAL 124 HA 0.05 0.23 0.64 -0.75 4.13 4.30 8rsaA1 VAL 124 HB 0.06 -0.00 -0.02 -0.04 2.12 2.11 8rsaA1 VAL 124 HG13 0.00 0.02 -0.03 -0.04 0.97 0.92 8rsaA1 VAL 124 HG23 -0.01 0.04 -0.43 -0.04 0.95 0.52