============================================================================= 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 29.166 22.959 11.036 -99.200 -91.000 HIS 12 0.900 28.419 17.857 10.992 -99.200 -91.000 TYR 25 0.840 22.930 12.637 20.857 -99.200 -91.000 PHE 46 1.000 24.108 14.959 15.652 -99.200 -91.000 HIS 48 0.900 26.286 17.089 22.488 -99.200 -91.000 TYR 73 0.840 39.791 29.182 9.398 -99.200 -91.000 TYR 76 0.840 43.027 29.849 18.811 -99.200 -91.000 TYR 92 0.840 17.590 3.475 3.132 -99.200 -91.000 TYR 97 0.840 23.990 6.101 12.107 -99.200 -91.000 HIS 105 0.900 42.065 20.964 20.936 -99.200 -91.000 TYR 115 0.840 36.028 32.282 6.263 -99.200 -91.000 HIS 119 0.900 33.951 18.939 5.302 -99.200 -91.000 PHE 120 1.000 33.088 17.921 13.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 6rsaA1 LYS 1 HA 0.01 -0.20 0.15 -0.75 4.32 3.53 6rsaA1 LYS 1 HB2 0.01 -0.29 0.05 -0.04 1.87 1.59 6rsaA1 LYS 1 HB3 0.01 -0.20 0.01 -0.04 1.79 1.56 6rsaA1 LYS 1 HG2 0.01 0.35 -0.02 -0.04 1.46 1.76 6rsaA1 LYS 1 HG3 0.01 -0.25 -0.00 -0.04 1.46 1.17 6rsaA1 LYS 1 HD2 0.01 -0.31 -0.05 -0.04 1.69 1.30 6rsaA1 LYS 1 HD3 0.01 0.36 -0.21 -0.04 1.68 1.80 6rsaA1 LYS 1 HE2 0.01 0.33 -0.03 -0.04 2.99 3.26 6rsaA1 LYS 1 HE3 0.01 -0.24 -0.02 -0.04 2.99 2.70 6rsaA1 GLU 2 HA 0.02 -0.06 0.47 -0.75 4.29 3.96 6rsaA1 GLU 2 HB2 0.01 -0.28 0.12 -0.04 2.09 1.91 6rsaA1 GLU 2 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 6rsaA1 GLU 2 HG2 0.03 0.62 -0.16 -0.04 2.34 2.79 6rsaA1 GLU 2 HG3 0.02 -0.21 -0.05 -0.04 2.34 2.06 6rsaA1 THR 3 HA 0.02 -0.20 0.48 -0.75 4.39 3.94 6rsaA1 THR 3 HB 0.02 -0.00 0.17 -0.04 4.32 4.47 6rsaA1 THR 3 HG23 0.02 -0.09 0.12 -0.04 1.22 1.23 6rsaA1 ALA 4 HA 0.06 0.13 0.61 -0.75 4.34 4.38 6rsaA1 ALA 4 HB3 0.04 -0.08 0.12 -0.04 1.41 1.45 6rsaA1 ALA 5 HA 0.07 0.41 0.54 -0.75 4.34 4.60 6rsaA1 ALA 5 HB3 0.02 -0.17 0.04 -0.04 1.41 1.26 6rsaA1 ALA 6 HA 0.07 -0.05 0.51 -0.75 4.34 4.11 6rsaA1 ALA 6 HB3 0.04 -0.17 0.06 -0.04 1.41 1.29 6rsaA1 LYS 7 HA 0.03 -0.18 0.55 -0.75 4.32 3.97 6rsaA1 LYS 7 HB2 0.04 -0.29 0.05 -0.04 1.87 1.63 6rsaA1 LYS 7 HB3 0.07 0.08 0.19 -0.04 1.79 2.09 6rsaA1 LYS 7 HG2 0.03 0.25 -0.09 -0.04 1.46 1.62 6rsaA1 LYS 7 HG3 0.01 -0.10 0.06 -0.04 1.46 1.39 6rsaA1 LYS 7 HD2 0.03 -0.29 0.00 -0.04 1.69 1.39 6rsaA1 LYS 7 HD3 0.06 0.05 0.03 -0.04 1.68 1.78 6rsaA1 LYS 7 HE2 0.07 0.04 0.01 -0.04 2.99 3.07 6rsaA1 LYS 7 HE3 0.01 0.20 -0.01 -0.04 2.99 3.16 6rsaA1 PHE 8 HA 0.19 -0.06 0.26 -0.75 4.62 4.25 6rsaA1 PHE 8 HB2 0.08 -0.04 -0.01 -0.04 3.15 3.13 6rsaA1 PHE 8 HB3 0.05 0.14 0.11 -0.04 3.06 3.32 6rsaA1 PHE 8 HD2 0.08 -0.03 -0.41 -0.04 7.28 6.89 6rsaA1 PHE 8 HE2 -0.02 0.02 -0.26 -0.04 7.38 7.07 6rsaA1 PHE 8 HZ 0.03 0.03 -0.14 -0.04 7.32 7.20 6rsaA1 GLU 9 HA 0.10 -0.01 0.54 -0.75 4.29 4.16 6rsaA1 GLU 9 HB2 0.09 0.04 0.17 -0.04 2.09 2.34 6rsaA1 GLU 9 HB3 0.07 -0.19 -0.02 -0.04 1.99 1.80 6rsaA1 GLU 9 HG2 0.12 -0.06 0.06 -0.04 2.34 2.42 6rsaA1 GLU 9 HG3 0.21 0.16 0.04 -0.04 2.34 2.70 6rsaA1 ARG 10 HA 0.00 -0.11 0.52 -0.75 4.34 4.00 6rsaA1 ARG 10 HB2 0.00 -0.32 0.11 -0.04 1.90 1.65 6rsaA1 ARG 10 HB3 -0.01 0.17 0.20 -0.04 1.80 2.11 6rsaA1 ARG 10 HG2 -0.03 0.35 -0.16 -0.04 1.67 1.78 6rsaA1 ARG 10 HG3 -0.01 -0.13 0.09 -0.04 1.67 1.57 6rsaA1 ARG 10 HD2 -0.02 0.41 0.00 -0.04 3.22 3.58 6rsaA1 ARG 10 HD3 -0.01 -0.38 0.00 -0.04 3.22 2.80 6rsaA1 GLN 11 H -0.16 0.58 -0.07 -0.55 8.47 8.27 6rsaA1 GLN 11 HA -0.30 0.03 0.44 -0.75 4.36 3.77 6rsaA1 GLN 11 HB2 -0.68 0.11 0.07 -0.04 2.15 1.61 6rsaA1 GLN 11 HB3 -1.03 -0.01 -0.06 -0.04 2.02 0.88 6rsaA1 GLN 11 HG2 -0.18 -0.06 -0.00 -0.04 2.40 2.11 6rsaA1 GLN 11 HG3 -0.15 0.29 0.10 -0.04 2.39 2.59 6rsaA1 HIS 12 H -0.36 0.42 -0.08 -0.55 8.41 7.83 6rsaA1 HIS 12 HA -0.65 0.45 0.94 -0.75 4.63 4.62 6rsaA1 HIS 12 HB2 -1.12 0.01 0.07 -0.04 3.26 2.18 6rsaA1 HIS 12 HB3 -0.48 -0.04 0.17 -0.04 3.20 2.81 6rsaA1 HIS 12 HD2 -0.66 -0.03 0.00 -0.04 6.97 6.23 6rsaA1 HIS 12 HE1 -0.34 -0.06 0.08 -0.04 7.75 7.38 6rsaA1 MET 13 H -0.02 0.31 0.05 -0.55 8.47 8.26 6rsaA1 MET 13 HA 0.06 0.31 1.03 -0.75 4.52 5.17 6rsaA1 MET 13 HB2 0.07 -0.03 0.27 -0.04 2.15 2.42 6rsaA1 MET 13 HB3 0.08 -0.10 0.02 -0.04 2.03 1.99 6rsaA1 MET 13 HG2 0.15 0.10 -0.09 -0.04 2.63 2.75 6rsaA1 MET 13 HG3 0.14 -0.32 0.03 -0.04 2.56 2.37 6rsaA1 MET 13 HE3 0.10 -0.02 -0.09 -0.04 2.10 2.04 6rsaA1 ASP 14 HA 0.05 -0.17 0.66 -0.75 4.63 4.41 6rsaA1 ASP 14 HB2 -0.06 0.06 -0.14 -0.04 2.71 2.52 6rsaA1 ASP 14 HB3 -0.04 0.07 -0.04 -0.04 2.70 2.65 6rsaA1 SER 15 HA 0.08 0.27 0.26 -0.75 4.49 4.35 6rsaA1 SER 15 HB2 0.05 -0.17 -0.05 -0.04 3.95 3.73 6rsaA1 SER 15 HB3 0.05 -0.40 -0.17 -0.04 3.93 3.36 6rsaA1 SER 16 HA 0.04 -0.26 0.44 -0.75 4.49 3.95 6rsaA1 SER 16 HB2 0.03 -0.30 0.01 -0.04 3.95 3.65 6rsaA1 SER 16 HB3 0.03 0.22 0.01 -0.04 3.93 4.15 6rsaA1 THR 17 HA 0.01 -0.28 0.83 -0.75 4.39 4.20 6rsaA1 THR 17 HB 0.12 -0.22 -0.29 -0.04 4.32 3.89 6rsaA1 THR 17 HG23 0.11 0.13 -0.27 -0.04 1.22 1.14 6rsaA1 SER 18 HA -0.03 0.27 0.59 -0.75 4.49 4.56 6rsaA1 SER 18 HB2 -0.08 -0.12 0.02 -0.04 3.95 3.73 6rsaA1 SER 18 HB3 -0.03 -0.01 0.13 -0.04 3.93 3.98 6rsaA1 ALA 19 HA -0.86 0.38 0.39 -0.75 4.34 3.49 6rsaA1 ALA 19 HB3 -0.20 -0.15 -0.14 -0.04 1.41 0.88 6rsaA1 ALA 20 HA -0.88 0.08 0.55 -0.75 4.34 3.34 6rsaA1 ALA 20 HB3 -0.48 0.07 -0.01 -0.04 1.41 0.94 6rsaA1 SER 21 HA -0.07 -0.05 0.40 -0.75 4.49 4.01 6rsaA1 SER 21 HB2 -0.02 -0.40 0.06 -0.04 3.95 3.56 6rsaA1 SER 21 HB3 -0.05 0.14 -0.02 -0.04 3.93 3.96 6rsaA1 SER 22 HA 0.01 -0.21 0.58 -0.75 4.49 4.11 6rsaA1 SER 22 HB2 0.02 -0.29 0.16 -0.04 3.95 3.79 6rsaA1 SER 22 HB3 0.02 -0.21 -0.21 -0.04 3.93 3.49 6rsaA1 SER 23 HA 0.05 0.34 0.57 -0.75 4.49 4.69 6rsaA1 SER 23 HB2 0.04 0.10 0.18 -0.04 3.95 4.23 6rsaA1 SER 23 HB3 0.02 -0.24 0.16 -0.04 3.93 3.83 6rsaA1 ASN 24 HA 0.05 0.09 0.54 -0.75 4.76 4.69 6rsaA1 ASN 24 HB2 0.03 -0.34 0.04 -0.04 2.88 2.57 6rsaA1 ASN 24 HB3 0.01 -0.03 -0.03 -0.04 2.79 2.69 6rsaA1 TYR 25 HA -0.05 -0.35 0.29 -0.75 4.56 3.69 6rsaA1 TYR 25 HB2 -0.02 -0.12 0.15 -0.04 3.06 3.02 6rsaA1 TYR 25 HB3 -0.01 0.18 0.05 -0.04 2.98 3.16 6rsaA1 TYR 25 HD2 -0.04 -0.07 -0.09 -0.04 7.15 6.91 6rsaA1 TYR 25 HE2 -0.07 0.00 -0.12 -0.04 6.85 6.62 6rsaA1 CYS 26 HA -0.11 0.01 0.25 -0.75 4.58 3.99 6rsaA1 CYS 26 HB2 0.13 -0.05 -0.22 -0.04 2.97 2.79 6rsaA1 CYS 26 HB3 -0.02 0.04 -0.21 -0.04 2.97 2.74 6rsaA1 ASN 27 HA 0.14 0.05 0.29 -0.75 4.76 4.48 6rsaA1 ASN 27 HB2 0.03 -0.18 0.06 -0.04 2.88 2.75 6rsaA1 ASN 27 HB3 0.06 -0.27 0.01 -0.04 2.79 2.54 6rsaA1 GLN 28 HA -0.08 -0.36 0.45 -0.75 4.36 3.61 6rsaA1 GLN 28 HB2 -0.18 0.29 0.08 -0.04 2.15 2.30 6rsaA1 GLN 28 HB3 -0.16 -0.16 -0.07 -0.04 2.02 1.59 6rsaA1 GLN 28 HG2 -0.07 -0.27 -0.02 -0.04 2.40 2.00 6rsaA1 GLN 28 HG3 -0.05 -0.15 -0.02 -0.04 2.39 2.13 6rsaA1 MET 29 HA -0.38 -0.29 0.40 -0.75 4.52 3.50 6rsaA1 MET 29 HB2 -0.78 0.25 0.09 -0.04 2.15 1.67 6rsaA1 MET 29 HB3 -1.14 0.09 -0.13 -0.04 2.03 0.81 6rsaA1 MET 29 HG2 -1.23 -0.18 -0.01 -0.04 2.63 1.17 6rsaA1 MET 29 HG3 -1.75 0.06 -0.10 -0.04 2.56 0.73 6rsaA1 MET 29 HE3 -0.70 0.04 -0.08 -0.04 2.10 1.32 6rsaA1 MET 30 H -0.21 0.77 -0.07 -0.55 8.47 8.41 6rsaA1 MET 30 HA -0.06 -0.07 0.24 -0.75 4.52 3.88 6rsaA1 MET 30 HB2 -0.23 0.03 0.06 -0.04 2.15 1.97 6rsaA1 MET 30 HB3 -0.25 -0.19 -0.10 -0.04 2.03 1.45 6rsaA1 MET 30 HG2 -0.43 0.05 -0.04 -0.04 2.63 2.17 6rsaA1 MET 30 HG3 -1.51 -0.10 -0.16 -0.04 2.56 0.75 6rsaA1 MET 30 HE3 -0.23 -0.02 -0.14 -0.04 2.10 1.67 6rsaA1 LYS 31 HA -0.01 -0.10 0.36 -0.75 4.32 3.81 6rsaA1 LYS 31 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.90 6rsaA1 LYS 31 HB3 -0.05 0.12 0.17 -0.04 1.79 1.98 6rsaA1 LYS 31 HG2 -0.03 -0.38 -0.06 -0.04 1.46 0.95 6rsaA1 LYS 31 HG3 -0.03 -0.09 -0.34 -0.04 1.46 0.96 6rsaA1 LYS 31 HD2 -0.00 0.34 0.02 -0.04 1.69 2.01 6rsaA1 LYS 31 HD3 -0.02 -0.25 0.01 -0.04 1.68 1.38 6rsaA1 LYS 31 HE2 -0.02 -0.28 -0.03 -0.04 2.99 2.62 6rsaA1 LYS 31 HE3 -0.01 0.20 -0.03 -0.04 2.99 3.11 6rsaA1 SER 32 HA -0.05 -0.43 0.37 -0.75 4.49 3.63 6rsaA1 SER 32 HB2 -0.06 -0.50 0.14 -0.04 3.95 3.49 6rsaA1 SER 32 HB3 -0.08 -0.04 0.17 -0.04 3.93 3.94 6rsaA1 ARG 33 HA -0.02 -0.32 0.62 -0.75 4.34 3.86 6rsaA1 ARG 33 HB2 0.03 0.27 0.02 -0.04 1.90 2.18 6rsaA1 ARG 33 HB3 0.00 -0.03 0.11 -0.04 1.80 1.85 6rsaA1 ARG 33 HG2 -0.07 -0.07 -0.01 -0.04 1.67 1.48 6rsaA1 ARG 33 HG3 0.15 0.30 0.06 -0.04 1.67 2.13 6rsaA1 ARG 33 HD2 0.01 0.19 0.16 -0.04 3.22 3.54 6rsaA1 ARG 33 HD3 -0.02 -0.26 -0.00 -0.04 3.22 2.89 6rsaA1 ASN 34 HA -0.00 -0.36 0.32 -0.75 4.76 3.97 6rsaA1 ASN 34 HB2 -0.01 0.08 -0.88 -0.04 2.88 2.03 6rsaA1 ASN 34 HB3 -0.00 -0.06 0.19 -0.04 2.79 2.88 6rsaA1 LEU 35 HA -0.01 -0.20 0.66 -0.75 4.35 4.05 6rsaA1 LEU 35 HB2 -0.05 0.19 0.10 -0.04 1.64 1.84 6rsaA1 LEU 35 HB3 -0.05 -0.13 0.17 -0.04 1.64 1.58 6rsaA1 LEU 35 HG -0.04 0.02 -0.26 -0.04 1.64 1.31 6rsaA1 LEU 35 HD13 -0.12 0.05 -0.01 -0.04 0.93 0.81 6rsaA1 LEU 35 HD23 -0.12 -0.07 -0.02 -0.04 0.89 0.63 6rsaA1 THR 36 HA 0.15 0.32 0.68 -0.75 4.39 4.79 6rsaA1 THR 36 HB 0.11 -0.15 0.06 -0.04 4.32 4.29 6rsaA1 THR 36 HG23 0.15 0.07 -0.40 -0.04 1.22 1.00 6rsaA1 LYS 37 HA 0.10 -0.17 0.37 -0.75 4.32 3.87 6rsaA1 LYS 37 HB2 0.04 0.47 0.12 -0.04 1.87 2.46 6rsaA1 LYS 37 HB3 0.05 -0.30 0.02 -0.04 1.79 1.52 6rsaA1 LYS 37 HG2 0.03 -0.15 0.04 -0.04 1.46 1.33 6rsaA1 LYS 37 HG3 0.05 -0.29 0.06 -0.04 1.46 1.24 6rsaA1 LYS 37 HD2 0.03 0.14 -0.24 -0.04 1.69 1.59 6rsaA1 LYS 37 HD3 0.02 0.40 -0.03 -0.04 1.68 2.03 6rsaA1 LYS 37 HE2 0.01 -0.30 0.01 -0.04 2.99 2.66 6rsaA1 LYS 37 HE3 0.00 -0.22 -0.02 -0.04 2.99 2.72 6rsaA1 ASP 38 HA 0.04 -0.17 0.86 -0.75 4.63 4.60 6rsaA1 ASP 38 HB2 -0.01 0.22 0.05 -0.04 2.71 2.93 6rsaA1 ASP 38 HB3 -0.04 -0.31 0.03 -0.04 2.70 2.33 6rsaA1 ARG 39 HA -0.48 -0.16 0.41 -0.75 4.34 3.36 6rsaA1 ARG 39 HB2 -0.13 -0.05 0.07 -0.04 1.90 1.75 6rsaA1 ARG 39 HB3 -0.19 -0.28 -0.29 -0.04 1.80 0.99 6rsaA1 ARG 39 HG2 -0.02 -0.04 -0.27 -0.04 1.67 1.31 6rsaA1 ARG 39 HG3 0.01 0.49 -0.74 -0.04 1.67 1.39 6rsaA1 ARG 39 HD2 -0.02 -0.13 -0.11 -0.04 3.22 2.92 6rsaA1 ARG 39 HD3 -0.04 -0.34 -0.13 -0.04 3.22 2.67 6rsaA1 CYS 40 HA 0.19 0.49 0.86 -0.75 4.58 5.37 6rsaA1 CYS 40 HB2 0.06 -0.33 0.10 -0.04 2.97 2.75 6rsaA1 CYS 40 HB3 0.02 0.29 -0.11 -0.04 2.97 3.13 6rsaA1 LYS 41 HA 0.06 -0.25 0.49 -0.75 4.32 3.86 6rsaA1 LYS 41 HB2 0.03 -0.03 0.18 -0.04 1.87 2.00 6rsaA1 LYS 41 HB3 0.02 0.23 0.07 -0.04 1.79 2.07 6rsaA1 LYS 41 HG2 0.03 0.23 -0.11 -0.04 1.46 1.56 6rsaA1 LYS 41 HG3 0.02 -0.37 0.08 -0.04 1.46 1.16 6rsaA1 LYS 41 HD2 -0.05 -0.14 0.04 -0.04 1.69 1.49 6rsaA1 LYS 41 HD3 -0.10 0.25 -0.06 -0.04 1.68 1.72 6rsaA1 LYS 41 HE2 -0.02 0.48 0.13 -0.04 2.99 3.54 6rsaA1 LYS 41 HE3 0.01 -0.38 0.06 -0.04 2.99 2.65 6rsaA1 PRO 42 HA 0.10 0.11 0.56 -0.51 4.44 4.69 6rsaA1 PRO 42 HB2 0.05 -0.02 -0.05 -0.04 2.28 2.21 6rsaA1 PRO 42 HB3 0.03 -0.27 0.12 -0.04 2.02 1.85 6rsaA1 PRO 42 HG2 0.04 -0.01 0.13 -0.04 2.03 2.16 6rsaA1 PRO 42 HG3 0.03 -0.35 0.12 -0.04 2.03 1.79 6rsaA1 PRO 42 HD2 0.05 0.04 0.27 -0.04 3.68 3.99 6rsaA1 PRO 42 HD3 0.05 0.09 0.33 -0.04 3.65 4.07 6rsaA1 VAL 43 HA 0.08 0.51 1.06 -0.75 4.13 5.03 6rsaA1 VAL 43 HB 0.02 -0.20 0.07 -0.04 2.12 1.97 6rsaA1 VAL 43 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.69 6rsaA1 VAL 43 HG23 0.05 -0.07 -0.12 -0.04 0.95 0.76 6rsaA1 ASN 44 HA -0.16 0.02 0.91 -0.75 4.76 4.78 6rsaA1 ASN 44 HB2 -0.17 -0.15 -0.41 -0.04 2.88 2.11 6rsaA1 ASN 44 HB3 -0.27 0.05 -0.03 -0.04 2.79 2.51 6rsaA1 THR 45 HA -0.28 0.39 0.89 -0.75 4.39 4.64 6rsaA1 THR 45 HB -1.62 -0.05 -0.00 -0.04 4.32 2.61 6rsaA1 THR 45 HG23 -0.28 0.04 -0.21 -0.04 1.22 0.73 6rsaA1 PHE 46 H -0.09 0.66 0.38 -0.55 8.34 8.75 6rsaA1 PHE 46 HA -0.15 0.21 0.69 -0.75 4.62 4.62 6rsaA1 PHE 46 HB2 -0.05 -0.02 0.09 -0.04 3.15 3.13 6rsaA1 PHE 46 HB3 -0.26 0.02 -0.12 -0.04 3.06 2.66 6rsaA1 PHE 46 HD2 -0.03 0.02 -0.31 -0.04 7.28 6.92 6rsaA1 PHE 46 HE2 -0.18 -0.01 -0.22 -0.04 7.38 6.92 6rsaA1 PHE 46 HZ -0.21 0.00 -0.26 -0.04 7.32 6.81 6rsaA1 VAL 47 H 0.00 0.46 0.24 -0.55 8.24 8.39 6rsaA1 VAL 47 HA -0.03 0.23 0.95 -0.75 4.13 4.53 6rsaA1 VAL 47 HB 0.09 -0.10 0.12 -0.04 2.12 2.19 6rsaA1 VAL 47 HG13 0.11 -0.01 -0.09 -0.04 0.97 0.94 6rsaA1 VAL 47 HG23 0.18 0.02 -0.18 -0.04 0.95 0.92 6rsaA1 HIS 48 HA 0.06 0.37 0.53 -0.75 4.63 4.84 6rsaA1 HIS 48 HB2 0.01 -0.13 0.18 -0.04 3.26 3.28 6rsaA1 HIS 48 HB3 0.01 0.11 0.20 -0.04 3.20 3.47 6rsaA1 HIS 48 HD2 -0.01 0.09 -0.53 -0.04 6.97 6.47 6rsaA1 HIS 48 HE1 -0.20 -0.13 -0.33 -0.04 7.75 7.05 6rsaA1 GLU 49 HA 0.07 -0.19 0.75 -0.75 4.29 4.17 6rsaA1 GLU 49 HB2 0.08 0.12 -0.14 -0.04 2.09 2.11 6rsaA1 GLU 49 HB3 0.06 -0.16 0.06 -0.04 1.99 1.91 6rsaA1 GLU 49 HG2 0.08 0.32 -0.20 -0.04 2.34 2.49 6rsaA1 GLU 49 HG3 0.06 -0.07 -0.06 -0.04 2.34 2.23 6rsaA1 SER 50 HA 0.05 0.16 0.49 -0.75 4.49 4.43 6rsaA1 SER 50 HB2 0.04 -0.14 0.15 -0.04 3.95 3.96 6rsaA1 SER 50 HB3 0.04 -0.17 0.16 -0.04 3.93 3.92 6rsaA1 LEU 51 HA 0.08 0.33 0.46 -0.75 4.35 4.46 6rsaA1 LEU 51 HB2 0.07 0.21 0.17 -0.04 1.64 2.05 6rsaA1 LEU 51 HB3 0.04 -0.33 0.21 -0.04 1.64 1.52 6rsaA1 LEU 51 HG 0.04 -0.12 -0.13 -0.04 1.64 1.39 6rsaA1 LEU 51 HD13 0.10 0.11 0.06 -0.04 0.93 1.16 6rsaA1 LEU 51 HD23 0.05 -0.07 0.02 -0.04 0.89 0.84 6rsaA1 ALA 52 HA 0.01 -0.04 0.34 -0.75 4.34 3.89 6rsaA1 ALA 52 HB3 0.01 -0.15 0.01 -0.04 1.41 1.24 6rsaA1 ASP 53 HA 0.01 -0.20 0.57 -0.75 4.63 4.26 6rsaA1 ASP 53 HB2 0.04 0.43 0.03 -0.04 2.71 3.17 6rsaA1 ASP 53 HB3 0.03 0.03 0.01 -0.04 2.70 2.73 6rsaA1 VAL 54 H 0.04 0.44 -0.23 -0.55 8.24 7.94 6rsaA1 VAL 54 HA 0.02 -0.03 0.59 -0.75 4.13 3.95 6rsaA1 VAL 54 HB 0.11 0.06 0.10 -0.04 2.12 2.35 6rsaA1 VAL 54 HG13 0.18 -0.02 -0.10 -0.04 0.97 0.99 6rsaA1 VAL 54 HG23 0.12 0.04 -0.13 -0.04 0.95 0.93 6rsaA1 GLN 55 HA -0.13 0.10 0.51 -0.75 4.36 4.08 6rsaA1 GLN 55 HB2 -0.03 0.01 0.10 -0.04 2.15 2.19 6rsaA1 GLN 55 HB3 -0.05 -0.27 -0.04 -0.04 2.02 1.63 6rsaA1 GLN 55 HG2 -0.06 0.06 0.04 -0.04 2.40 2.40 6rsaA1 GLN 55 HG3 -0.01 0.32 0.04 -0.04 2.39 2.70 6rsaA1 ALA 56 HA -0.06 -0.22 0.41 -0.75 4.34 3.72 6rsaA1 ALA 56 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 6rsaA1 VAL 57 H -0.08 0.61 -0.52 -0.55 8.24 7.69 6rsaA1 VAL 57 HA -0.13 -0.20 0.38 -0.75 4.13 3.42 6rsaA1 VAL 57 HB -0.11 0.27 0.07 -0.04 2.12 2.31 6rsaA1 VAL 57 HG13 -0.07 0.01 -0.24 -0.04 0.97 0.63 6rsaA1 VAL 57 HG23 -0.04 0.02 0.08 -0.04 0.95 0.97 6rsaA1 CYS 58 H -0.21 0.27 -0.58 -0.55 8.50 7.43 6rsaA1 CYS 58 HA -0.79 0.05 0.08 -0.75 4.58 3.17 6rsaA1 CYS 58 HB2 -0.26 0.12 0.00 -0.04 2.97 2.80 6rsaA1 CYS 58 HB3 -0.44 -0.30 -0.01 -0.04 2.97 2.18 6rsaA1 SER 59 HA -0.15 -0.10 0.58 -0.75 4.49 4.06 6rsaA1 SER 59 HB2 -0.02 -0.29 0.24 -0.04 3.95 3.84 6rsaA1 SER 59 HB3 -0.05 -0.24 0.07 -0.04 3.93 3.67 6rsaA1 GLN 60 HA -0.36 -0.31 0.74 -0.75 4.36 3.68 6rsaA1 GLN 60 HB2 -0.31 0.45 0.18 -0.04 2.15 2.44 6rsaA1 GLN 60 HB3 -1.09 -0.11 0.29 -0.04 2.02 1.08 6rsaA1 GLN 60 HG2 -0.20 -0.34 -0.16 -0.04 2.40 1.66 6rsaA1 GLN 60 HG3 -0.18 0.34 -0.03 -0.04 2.39 2.48 6rsaA1 LYS 61 HA 0.06 -0.25 0.42 -0.75 4.32 3.81 6rsaA1 LYS 61 HB2 0.11 -0.26 0.11 -0.04 1.87 1.78 6rsaA1 LYS 61 HB3 -0.06 0.38 0.21 -0.04 1.79 2.27 6rsaA1 LYS 61 HG2 0.02 -0.09 -0.11 -0.04 1.46 1.25 6rsaA1 LYS 61 HG3 0.00 0.22 -0.33 -0.04 1.46 1.31 6rsaA1 LYS 61 HD2 0.09 0.11 0.03 -0.04 1.69 1.87 6rsaA1 LYS 61 HD3 0.16 -0.21 -0.01 -0.04 1.68 1.58 6rsaA1 LYS 61 HE2 0.04 -0.16 -0.03 -0.04 2.99 2.80 6rsaA1 LYS 61 HE3 0.01 0.18 -0.04 -0.04 2.99 3.11 6rsaA1 ASN 62 HA -0.53 0.70 0.74 -0.75 4.76 4.92 6rsaA1 ASN 62 HB2 -0.01 0.06 0.09 -0.04 2.88 2.98 6rsaA1 ASN 62 HB3 -0.03 -0.40 0.19 -0.04 2.79 2.51 6rsaA1 VAL 63 H -0.28 0.97 0.16 -0.55 8.24 8.54 6rsaA1 VAL 63 HA -0.08 -0.28 0.65 -0.75 4.13 3.66 6rsaA1 VAL 63 HB -0.07 -0.11 -0.07 -0.04 2.12 1.83 6rsaA1 VAL 63 HG13 -0.06 -0.05 -0.44 -0.04 0.97 0.38 6rsaA1 VAL 63 HG23 -0.11 0.09 -0.33 -0.04 0.95 0.56 6rsaA1 ALA 64 HA -0.07 0.20 0.50 -0.75 4.34 4.22 6rsaA1 ALA 64 HB3 -0.04 -0.16 0.01 -0.04 1.41 1.19 6rsaA1 CYS 65 H -0.04 0.72 0.21 -0.55 8.50 8.84 6rsaA1 CYS 65 HA -0.02 0.15 0.50 -0.75 4.58 4.46 6rsaA1 CYS 65 HB2 -0.01 -0.22 0.05 -0.04 2.97 2.75 6rsaA1 CYS 65 HB3 0.04 0.04 0.06 -0.04 2.97 3.07 6rsaA1 LYS 66 HA 0.01 -0.20 0.38 -0.75 4.32 3.74 6rsaA1 LYS 66 HB2 0.05 0.18 0.14 -0.04 1.87 2.20 6rsaA1 LYS 66 HB3 0.03 -0.24 -0.01 -0.04 1.79 1.53 6rsaA1 LYS 66 HG2 0.02 -0.29 0.02 -0.04 1.46 1.17 6rsaA1 LYS 66 HG3 0.02 0.03 -0.01 -0.04 1.46 1.45 6rsaA1 LYS 66 HD2 0.04 0.08 0.00 -0.04 1.69 1.77 6rsaA1 LYS 66 HD3 0.06 0.28 0.03 -0.04 1.68 2.00 6rsaA1 LYS 66 HE2 0.06 -0.02 0.02 -0.04 2.99 3.01 6rsaA1 LYS 66 HE3 0.04 -0.32 0.00 -0.04 2.99 2.67 6rsaA1 ASN 67 HA 0.00 -0.21 0.44 -0.75 4.76 4.24 6rsaA1 ASN 67 HB2 -0.01 -0.29 0.10 -0.04 2.88 2.64 6rsaA1 ASN 67 HB3 0.00 0.08 0.05 -0.04 2.79 2.89 6rsaA1 GLY 68 HA2 -0.01 -0.15 0.22 -0.51 4.01 3.55 6rsaA1 GLY 68 HA3 -0.01 -0.21 0.65 -0.51 4.01 3.93 6rsaA1 GLN 69 HA -0.02 -0.22 0.47 -0.75 4.36 3.84 6rsaA1 GLN 69 HB2 -0.03 0.09 0.05 -0.04 2.15 2.23 6rsaA1 GLN 69 HB3 -0.02 0.26 0.01 -0.04 2.02 2.23 6rsaA1 GLN 69 HG2 -0.02 -0.25 0.01 -0.04 2.40 2.10 6rsaA1 GLN 69 HG3 -0.02 -0.11 -0.07 -0.04 2.39 2.14 6rsaA1 THR 70 HA -0.07 0.08 0.47 -0.75 4.39 4.12 6rsaA1 THR 70 HB -0.02 -0.12 0.12 -0.04 4.32 4.26 6rsaA1 THR 70 HG23 -0.01 -0.06 -0.04 -0.04 1.22 1.07 6rsaA1 ASN 71 HA 0.00 -0.02 0.71 -0.75 4.76 4.69 6rsaA1 ASN 71 HB2 0.20 0.22 0.24 -0.04 2.88 3.50 6rsaA1 ASN 71 HB3 0.10 -0.42 0.11 -0.04 2.79 2.54 6rsaA1 CYS 72 HA -0.08 0.53 1.18 -0.75 4.58 5.45 6rsaA1 CYS 72 HB2 -0.11 0.04 -0.26 -0.04 2.97 2.60 6rsaA1 CYS 72 HB3 -0.10 0.14 -0.09 -0.04 2.97 2.87 6rsaA1 TYR 73 H -0.02 0.85 0.29 -0.55 8.29 8.86 6rsaA1 TYR 73 HA -0.08 0.09 0.85 -0.75 4.56 4.67 6rsaA1 TYR 73 HB2 -0.13 0.07 -0.21 -0.04 3.06 2.75 6rsaA1 TYR 73 HB3 -0.13 0.13 -0.27 -0.04 2.98 2.66 6rsaA1 TYR 73 HD2 -0.08 0.18 -0.47 -0.04 7.15 6.74 6rsaA1 TYR 73 HE2 0.03 -0.16 -0.16 -0.04 6.85 6.52 6rsaA1 GLN 74 H -0.04 0.52 0.30 -0.55 8.47 8.70 6rsaA1 GLN 74 HA -0.05 0.63 0.95 -0.75 4.36 5.13 6rsaA1 GLN 74 HB2 -0.06 -0.11 -0.10 -0.04 2.15 1.84 6rsaA1 GLN 74 HB3 -0.05 -0.32 0.04 -0.04 2.02 1.65 6rsaA1 GLN 74 HG2 0.01 0.48 -0.08 -0.04 2.40 2.76 6rsaA1 GLN 74 HG3 -0.03 0.09 -0.17 -0.04 2.39 2.24 6rsaA1 SER 75 HA -0.09 -0.04 0.54 -0.75 4.49 4.15 6rsaA1 SER 75 HB2 0.05 -0.02 0.08 -0.04 3.95 4.01 6rsaA1 SER 75 HB3 -0.00 0.14 0.18 -0.04 3.93 4.20 6rsaA1 TYR 76 H -0.03 0.02 0.24 -0.55 8.29 7.96 6rsaA1 TYR 76 HA 0.09 -0.16 0.46 -0.75 4.56 4.20 6rsaA1 TYR 76 HB2 0.04 -0.01 0.13 -0.04 3.06 3.18 6rsaA1 TYR 76 HB3 0.05 -0.32 0.09 -0.04 2.98 2.76 6rsaA1 TYR 76 HD2 0.03 -0.00 0.05 -0.04 7.15 7.19 6rsaA1 TYR 76 HE2 0.03 -0.10 0.03 -0.04 6.85 6.76 6rsaA1 SER 77 HA 0.04 -0.17 0.69 -0.75 4.49 4.30 6rsaA1 SER 77 HB2 0.08 -0.38 -0.04 -0.04 3.95 3.57 6rsaA1 SER 77 HB3 0.03 0.23 -0.05 -0.04 3.93 4.10 6rsaA1 THR 78 HA -0.35 0.30 0.28 -0.75 4.39 3.86 6rsaA1 THR 78 HB -0.13 0.48 -0.27 -0.04 4.32 4.37 6rsaA1 THR 78 HG23 -0.38 -0.10 -0.07 -0.04 1.22 0.63 6rsaA1 MET 79 HA 0.02 -0.12 0.88 -0.75 4.52 4.53 6rsaA1 MET 79 HB2 0.06 0.16 -0.02 -0.04 2.15 2.31 6rsaA1 MET 79 HB3 0.06 0.17 0.01 -0.04 2.03 2.23 6rsaA1 MET 79 HG2 0.03 -0.24 -0.11 -0.04 2.63 2.27 6rsaA1 MET 79 HG3 0.02 -0.04 -0.32 -0.04 2.56 2.18 6rsaA1 MET 79 HE3 0.03 -0.07 -0.12 -0.04 2.10 1.90 6rsaA1 SER 80 HA 0.05 0.17 0.91 -0.75 4.49 4.87 6rsaA1 SER 80 HB2 0.02 -0.48 0.18 -0.04 3.95 3.63 6rsaA1 SER 80 HB3 0.10 0.13 0.30 -0.04 3.93 4.43 6rsaA1 ILE 81 HA 0.12 0.32 0.93 -0.75 4.18 4.79 6rsaA1 ILE 81 HB 0.04 0.11 -0.00 -0.04 1.89 1.99 6rsaA1 ILE 81 HG12 0.07 0.05 -0.11 -0.04 1.49 1.47 6rsaA1 ILE 81 HG13 0.06 -0.00 -0.28 -0.04 1.21 0.94 6rsaA1 ILE 81 HG23 0.12 -0.01 -0.31 -0.04 0.93 0.69 6rsaA1 ILE 81 HD13 0.10 -0.06 -0.19 -0.04 0.88 0.69 6rsaA1 THR 82 H 0.05 0.74 0.30 -0.55 8.28 8.82 6rsaA1 THR 82 HA 0.07 0.32 0.97 -0.75 4.39 4.99 6rsaA1 THR 82 HB 0.26 -0.05 0.08 -0.04 4.32 4.57 6rsaA1 THR 82 HG23 0.06 -0.01 -0.17 -0.04 1.22 1.06 6rsaA1 ASP 83 HA -0.03 0.27 0.86 -0.75 4.63 4.98 6rsaA1 ASP 83 HB2 0.03 -0.22 0.11 -0.04 2.71 2.59 6rsaA1 ASP 83 HB3 0.03 -0.08 -0.18 -0.04 2.70 2.42 6rsaA1 CYS 84 HA 0.13 0.27 0.77 -0.75 4.58 5.00 6rsaA1 CYS 84 HB2 -0.06 0.24 0.26 -0.04 2.97 3.38 6rsaA1 CYS 84 HB3 -0.19 -0.09 -0.08 -0.04 2.97 2.57 6rsaA1 ARG 85 HA 0.16 0.30 1.03 -0.75 4.34 5.08 6rsaA1 ARG 85 HB2 0.07 -0.04 -0.05 -0.04 1.90 1.85 6rsaA1 ARG 85 HB3 0.08 -0.17 0.09 -0.04 1.80 1.76 6rsaA1 ARG 85 HG2 0.04 -0.42 -0.03 -0.04 1.67 1.22 6rsaA1 ARG 85 HG3 0.05 0.24 0.09 -0.04 1.67 2.01 6rsaA1 ARG 85 HD2 0.04 -0.31 0.01 -0.04 3.22 2.92 6rsaA1 ARG 85 HD3 0.06 0.48 0.09 -0.04 3.22 3.81 6rsaA1 GLU 86 HA -0.45 0.39 0.70 -0.75 4.29 4.18 6rsaA1 GLU 86 HB2 -0.15 0.25 0.23 -0.04 2.09 2.38 6rsaA1 GLU 86 HB3 -0.07 -0.43 0.21 -0.04 1.99 1.66 6rsaA1 GLU 86 HG2 -0.16 -0.10 0.04 -0.04 2.34 2.07 6rsaA1 GLU 86 HG3 -0.43 0.30 0.15 -0.04 2.34 2.33 6rsaA1 THR 87 HA -0.03 -0.14 0.60 -0.75 4.39 4.06 6rsaA1 THR 87 HB -0.08 0.41 -0.23 -0.04 4.32 4.37 6rsaA1 THR 87 HG23 -0.04 -0.07 -0.18 -0.04 1.22 0.89 6rsaA1 GLY 88 HA2 -0.02 -0.00 0.41 -0.51 4.01 3.88 6rsaA1 GLY 88 HA3 -0.01 -0.40 0.32 -0.51 4.01 3.41 6rsaA1 SER 89 HA -0.02 -0.34 0.50 -0.75 4.49 3.87 6rsaA1 SER 89 HB2 -0.02 0.18 -0.05 -0.04 3.95 4.02 6rsaA1 SER 89 HB3 -0.02 0.00 -0.00 -0.04 3.93 3.87 6rsaA1 SER 90 HA -0.07 0.27 0.58 -0.75 4.49 4.51 6rsaA1 SER 90 HB2 -0.16 0.28 0.28 -0.04 3.95 4.31 6rsaA1 SER 90 HB3 -0.10 -0.33 0.17 -0.04 3.93 3.63 6rsaA1 LYS 91 HA 0.02 -0.09 0.62 -0.75 4.32 4.12 6rsaA1 LYS 91 HB2 -0.01 -0.11 -0.19 -0.04 1.87 1.53 6rsaA1 LYS 91 HB3 -0.02 0.07 0.12 -0.04 1.79 1.93 6rsaA1 LYS 91 HG2 -0.00 -0.32 -0.04 -0.04 1.46 1.06 6rsaA1 LYS 91 HG3 -0.01 -0.07 -0.07 -0.04 1.46 1.27 6rsaA1 LYS 91 HD2 0.03 0.24 -0.17 -0.04 1.69 1.76 6rsaA1 LYS 91 HD3 0.03 0.19 -0.03 -0.04 1.68 1.83 6rsaA1 LYS 91 HE2 0.03 -0.14 -0.02 -0.04 2.99 2.82 6rsaA1 LYS 91 HE3 0.01 -0.08 -0.02 -0.04 2.99 2.86 6rsaA1 TYR 92 HA -0.01 0.35 0.10 -0.75 4.56 4.24 6rsaA1 TYR 92 HB2 -0.01 0.28 0.02 -0.04 3.06 3.31 6rsaA1 TYR 92 HB3 -0.01 -0.33 0.05 -0.04 2.98 2.65 6rsaA1 TYR 92 HD2 0.01 0.01 -0.32 -0.04 7.15 6.81 6rsaA1 TYR 92 HE2 0.01 0.05 -0.37 -0.04 6.85 6.50 6rsaA1 PRO 93 HA -1.39 0.25 0.26 -0.51 4.44 3.05 6rsaA1 PRO 93 HB2 -0.35 -0.06 0.05 -0.04 2.28 1.89 6rsaA1 PRO 93 HB3 -0.84 -0.09 0.08 -0.04 2.02 1.14 6rsaA1 PRO 93 HG2 -0.18 -0.06 0.03 -0.04 2.03 1.78 6rsaA1 PRO 93 HG3 -0.18 -0.30 0.07 -0.04 2.03 1.58 6rsaA1 PRO 93 HD2 -0.11 -0.13 0.28 -0.04 3.68 3.68 6rsaA1 PRO 93 HD3 -0.10 -0.15 0.24 -0.04 3.65 3.59 6rsaA1 ASN 94 HA -0.07 0.09 0.73 -0.75 4.76 4.75 6rsaA1 ASN 94 HB2 -0.04 -0.03 0.18 -0.04 2.88 2.95 6rsaA1 ASN 94 HB3 -0.04 0.03 0.07 -0.04 2.79 2.81 6rsaA1 CYS 95 HA -0.07 -0.03 0.38 -0.75 4.58 4.11 6rsaA1 CYS 95 HB2 0.18 0.01 -0.02 -0.04 2.97 3.10 6rsaA1 CYS 95 HB3 0.12 0.22 -0.08 -0.04 2.97 3.19 6rsaA1 ALA 96 HA 0.01 0.10 0.73 -0.75 4.34 4.43 6rsaA1 ALA 96 HB3 -0.05 -0.12 -0.14 -0.04 1.41 1.06 6rsaA1 TYR 97 HA 0.02 0.30 0.67 -0.75 4.56 4.80 6rsaA1 TYR 97 HB2 0.04 -0.13 -0.27 -0.04 3.06 2.66 6rsaA1 TYR 97 HB3 0.04 0.36 -0.17 -0.04 2.98 3.17 6rsaA1 TYR 97 HD2 0.02 -0.05 -0.57 -0.04 7.15 6.51 6rsaA1 TYR 97 HE2 0.01 0.04 -0.20 -0.04 6.85 6.65 6rsaA1 LYS 98 HA 0.08 -0.18 0.78 -0.75 4.32 4.24 6rsaA1 LYS 98 HB2 0.05 -0.31 0.07 -0.04 1.87 1.63 6rsaA1 LYS 98 HB3 0.06 0.16 0.13 -0.04 1.79 2.11 6rsaA1 LYS 98 HG2 0.03 -0.41 -0.02 -0.04 1.46 1.02 6rsaA1 LYS 98 HG3 0.05 0.15 -0.17 -0.04 1.46 1.45 6rsaA1 LYS 98 HD2 0.04 0.22 -0.05 -0.04 1.69 1.85 6rsaA1 LYS 98 HD3 0.05 0.33 0.14 -0.04 1.68 2.15 6rsaA1 LYS 98 HE2 0.02 -0.20 0.02 -0.04 2.99 2.79 6rsaA1 LYS 98 HE3 0.02 -0.25 0.02 -0.04 2.99 2.75 6rsaA1 THR 99 HA 0.12 0.41 0.52 -0.75 4.39 4.69 6rsaA1 THR 99 HB 0.07 -0.42 0.22 -0.04 4.32 4.15 6rsaA1 THR 99 HG23 0.09 0.03 -0.10 -0.04 1.22 1.20 6rsaA1 THR 100 HA 0.02 -0.23 0.82 -0.75 4.39 4.24 6rsaA1 THR 100 HB 0.04 0.20 0.12 -0.04 4.32 4.63 6rsaA1 THR 100 HG23 0.02 -0.09 -0.07 -0.04 1.22 1.05 6rsaA1 GLN 101 HA 0.00 0.63 0.90 -0.75 4.36 5.14 6rsaA1 GLN 101 HB2 -0.06 0.16 0.03 -0.04 2.15 2.23 6rsaA1 GLN 101 HB3 -0.04 -0.43 0.16 -0.04 2.02 1.67 6rsaA1 GLN 101 HG2 -0.12 -0.03 0.08 -0.04 2.40 2.28 6rsaA1 GLN 101 HG3 -0.06 -0.40 0.00 -0.04 2.39 1.90 6rsaA1 ALA 102 HA 0.01 -0.34 0.36 -0.75 4.34 3.61 6rsaA1 ALA 102 HB3 0.03 -0.07 0.04 -0.04 1.41 1.36 6rsaA1 ASN 103 HA 0.02 0.83 0.77 -0.75 4.76 5.62 6rsaA1 ASN 103 HB2 -0.00 -0.44 0.10 -0.04 2.88 2.50 6rsaA1 ASN 103 HB3 -0.02 -0.06 -0.11 -0.04 2.79 2.56 6rsaA1 LYS 104 HA 0.03 -0.31 0.77 -0.75 4.32 4.07 6rsaA1 LYS 104 HB2 0.08 0.27 -0.14 -0.04 1.87 2.04 6rsaA1 LYS 104 HB3 0.10 -0.07 0.02 -0.04 1.79 1.80 6rsaA1 LYS 104 HG2 0.05 -0.02 -0.57 -0.04 1.46 0.87 6rsaA1 LYS 104 HG3 0.07 0.16 -0.21 -0.04 1.46 1.44 6rsaA1 LYS 104 HD2 0.08 -0.13 -0.03 -0.04 1.69 1.56 6rsaA1 LYS 104 HD3 0.05 -0.22 -0.07 -0.04 1.68 1.40 6rsaA1 LYS 104 HE2 0.05 0.13 -0.12 -0.04 2.99 3.00 6rsaA1 LYS 104 HE3 0.06 0.15 -0.22 -0.04 2.99 2.94 6rsaA1 HIS 105 HA 0.03 0.36 0.62 -0.75 4.63 4.89 6rsaA1 HIS 105 HB2 0.01 -0.18 -0.01 -0.04 3.26 3.04 6rsaA1 HIS 105 HB3 0.01 0.34 0.07 -0.04 3.20 3.58 6rsaA1 HIS 105 HD2 0.03 -0.10 0.07 -0.04 6.97 6.92 6rsaA1 HIS 105 HE1 0.06 -0.10 -0.05 -0.04 7.75 7.61 6rsaA1 ILE 106 H 0.06 0.14 0.28 -0.55 8.25 8.19 6rsaA1 ILE 106 HA -0.02 0.25 0.94 -0.75 4.18 4.59 6rsaA1 ILE 106 HB -0.35 0.14 0.12 -0.04 1.89 1.75 6rsaA1 ILE 106 HG12 0.01 -0.13 0.09 -0.04 1.49 1.41 6rsaA1 ILE 106 HG13 -0.09 -0.02 -0.16 -0.04 1.21 0.90 6rsaA1 ILE 106 HG23 0.22 0.05 -0.15 -0.04 0.93 1.00 6rsaA1 ILE 106 HD13 0.05 0.01 -0.07 -0.04 0.88 0.83 6rsaA1 ILE 107 H -0.37 0.84 0.34 -0.55 8.25 8.50 6rsaA1 ILE 107 HA -0.15 0.39 0.90 -0.75 4.18 4.57 6rsaA1 ILE 107 HB -0.14 0.02 0.05 -0.04 1.89 1.78 6rsaA1 ILE 107 HG12 -0.07 0.06 -0.42 -0.04 1.49 1.03 6rsaA1 ILE 107 HG13 -0.07 0.12 -0.38 -0.04 1.21 0.84 6rsaA1 ILE 107 HG23 -0.09 -0.05 -0.24 -0.04 0.93 0.51 6rsaA1 ILE 107 HD13 -0.05 -0.11 -0.25 -0.04 0.88 0.44 6rsaA1 VAL 108 HA -0.25 0.43 1.14 -0.75 4.13 4.69 6rsaA1 VAL 108 HB -0.29 0.03 0.05 -0.04 2.12 1.87 6rsaA1 VAL 108 HG13 -0.24 -0.00 -0.20 -0.04 0.97 0.49 6rsaA1 VAL 108 HG23 -0.16 -0.04 -0.09 -0.04 0.95 0.62 6rsaA1 ALA 109 H -0.01 0.67 0.41 -0.55 8.40 8.93 6rsaA1 ALA 109 HA 0.01 0.26 1.00 -0.75 4.34 4.85 6rsaA1 ALA 109 HB3 0.09 -0.11 0.03 -0.04 1.41 1.38 6rsaA1 CYS 110 HA -0.29 0.39 1.31 -0.75 4.58 5.25 6rsaA1 CYS 110 HB2 -0.84 -0.22 -0.07 -0.04 2.97 1.80 6rsaA1 CYS 110 HB3 -1.05 -0.09 -0.23 -0.04 2.97 1.55 6rsaA1 GLU 111 HA 0.15 -0.11 0.61 -0.75 4.29 4.18 6rsaA1 GLU 111 HB2 -0.03 0.15 -0.13 -0.04 2.09 2.04 6rsaA1 GLU 111 HB3 0.03 -0.20 -0.12 -0.04 1.99 1.65 6rsaA1 GLU 111 HG2 0.06 -0.19 0.09 -0.04 2.34 2.26 6rsaA1 GLU 111 HG3 -0.01 0.30 -0.50 -0.04 2.34 2.09 6rsaA1 GLY 112 HA2 0.07 -0.31 0.27 -0.51 4.01 3.52 6rsaA1 GLY 112 HA3 0.05 0.23 0.53 -0.51 4.01 4.31 6rsaA1 ASN 113 HA 0.05 0.21 0.40 -0.75 4.76 4.67 6rsaA1 ASN 113 HB2 0.02 0.06 -0.04 -0.04 2.88 2.88 6rsaA1 ASN 113 HB3 0.02 -0.16 0.09 -0.04 2.79 2.70 6rsaA1 PRO 114 HA 0.04 -0.10 0.29 -0.51 4.44 4.16 6rsaA1 PRO 114 HB2 0.01 0.31 -0.14 -0.04 2.28 2.42 6rsaA1 PRO 114 HB3 0.01 -0.25 0.04 -0.04 2.02 1.78 6rsaA1 PRO 114 HG2 0.01 0.28 0.01 -0.04 2.03 2.28 6rsaA1 PRO 114 HG3 0.01 -0.18 0.05 -0.04 2.03 1.86 6rsaA1 PRO 114 HD2 0.01 0.15 0.35 -0.04 3.68 4.15 6rsaA1 PRO 114 HD3 0.01 -0.24 0.17 -0.04 3.65 3.55 6rsaA1 TYR 115 HA -0.05 0.26 0.03 -0.75 4.56 4.05 6rsaA1 TYR 115 HB2 -0.05 -0.23 0.09 -0.04 3.06 2.83 6rsaA1 TYR 115 HB3 -0.08 -0.20 0.13 -0.04 2.98 2.79 6rsaA1 TYR 115 HD2 -0.11 0.07 -0.05 -0.04 7.15 7.02 6rsaA1 TYR 115 HE2 -0.13 0.05 -0.05 -0.04 6.85 6.68 6rsaA1 VAL 116 H -0.14 0.50 0.23 -0.55 8.24 8.28 6rsaA1 VAL 116 HA -0.20 0.17 0.71 -0.75 4.13 4.05 6rsaA1 VAL 116 HB -0.12 0.17 0.09 -0.04 2.12 2.23 6rsaA1 VAL 116 HG13 -0.04 -0.12 -0.36 -0.04 0.97 0.41 6rsaA1 VAL 116 HG23 -0.06 0.01 -0.01 -0.04 0.95 0.86 6rsaA1 PRO 117 HA -0.41 0.18 0.54 -0.51 4.44 4.25 6rsaA1 PRO 117 HB2 -1.71 0.06 -0.06 -0.04 2.28 0.52 6rsaA1 PRO 117 HB3 -1.07 0.15 -0.04 -0.04 2.02 1.03 6rsaA1 PRO 117 HG2 -0.40 0.15 -0.17 -0.04 2.03 1.57 6rsaA1 PRO 117 HG3 -0.36 -0.02 -0.03 -0.04 2.03 1.58 6rsaA1 PRO 117 HD2 -0.36 0.16 0.16 -0.04 3.68 3.60 6rsaA1 PRO 117 HD3 -0.21 -0.11 0.20 -0.04 3.65 3.49 6rsaA1 VAL 118 H -0.19 0.87 0.48 -0.55 8.24 8.86 6rsaA1 VAL 118 HA 0.05 0.19 0.72 -0.75 4.13 4.34 6rsaA1 VAL 118 HB -0.10 0.16 -0.11 -0.04 2.12 2.04 6rsaA1 VAL 118 HG13 0.01 -0.07 -0.23 -0.04 0.97 0.64 6rsaA1 VAL 118 HG23 -0.01 -0.11 -0.24 -0.04 0.95 0.55 6rsaA1 HIS 119 HA 0.27 0.18 0.68 -0.75 4.63 5.00 6rsaA1 HIS 119 HB2 0.09 -0.07 -0.04 -0.04 3.26 3.21 6rsaA1 HIS 119 HB3 0.04 -0.22 -0.01 -0.04 3.20 2.97 6rsaA1 HIS 119 HD2 -0.01 -0.08 -0.19 -0.04 6.97 6.64 6rsaA1 HIS 119 HE1 0.06 -0.14 -0.00 -0.04 7.75 7.62 6rsaA1 PHE 120 HA -0.14 0.19 0.73 -0.75 4.62 4.65 6rsaA1 PHE 120 HB2 -0.85 -0.05 0.07 -0.04 3.15 2.28 6rsaA1 PHE 120 HB3 -0.77 -0.12 0.19 -0.04 3.06 2.32 6rsaA1 PHE 120 HD2 -0.30 -0.08 -0.33 -0.04 7.28 6.53 6rsaA1 PHE 120 HE2 -0.08 -0.11 -0.27 -0.04 7.38 6.89 6rsaA1 PHE 120 HZ -0.05 -0.06 -0.17 -0.04 7.32 7.00 6rsaA1 ASP 121 HA -0.21 -0.13 0.70 -0.75 4.63 4.24 6rsaA1 ASP 121 HB2 -0.08 -0.01 -0.11 -0.04 2.71 2.47 6rsaA1 ASP 121 HB3 -0.11 0.04 -0.07 -0.04 2.70 2.52 6rsaA1 ALA 122 HA 0.16 0.03 0.53 -0.75 4.34 4.31 6rsaA1 ALA 122 HB3 0.01 -0.12 -0.19 -0.04 1.41 1.07 6rsaA1 SER 123 HA 0.09 0.39 0.83 -0.75 4.49 5.05 6rsaA1 SER 123 HB2 0.13 0.04 -0.02 -0.04 3.95 4.06 6rsaA1 SER 123 HB3 0.27 0.20 -0.05 -0.04 3.93 4.30 6rsaA1 VAL 124 HA 0.06 0.03 0.57 -0.75 4.13 4.04 6rsaA1 VAL 124 HB 0.03 0.27 -0.60 -0.04 2.12 1.78 6rsaA1 VAL 124 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.77 6rsaA1 VAL 124 HG23 0.01 -0.06 -0.04 -0.04 0.95 0.82