============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. HIS 21 0.900 -43.824 42.971 35.846 -99.200 -91.000 PHE 34 1.000 -61.640 52.597 27.727 -99.200 -91.000 HIS 46 0.900 -66.313 52.366 5.499 -99.200 -91.000 HIS 76 0.900 -103.611 53.807 -23.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nwhB1 LYS 47 HA -0.00 0.05 0.26 -0.75 4.32 3.88 3nwhB1 LYS 47 HB2 -0.00 -0.10 0.10 -0.04 1.87 1.82 3nwhB1 LYS 47 HB3 -0.00 0.06 0.03 -0.04 1.79 1.83 3nwhB1 LYS 47 HG2 -0.00 0.05 0.04 -0.04 1.46 1.51 3nwhB1 LYS 47 HG3 -0.00 0.02 0.07 -0.04 1.46 1.50 3nwhB1 LYS 47 HD2 -0.00 -0.12 0.08 -0.04 1.69 1.61 3nwhB1 LYS 47 HD3 -0.00 0.05 0.04 -0.04 1.68 1.72 3nwhB1 LYS 47 HE2 -0.00 0.05 0.03 -0.04 2.99 3.02 3nwhB1 LYS 47 HE3 -0.00 -0.02 0.04 -0.04 2.99 2.97 3nwhB1 ALA 48 H -0.00 0.23 0.08 -0.55 8.40 8.16 3nwhB1 ALA 48 HA -0.00 0.13 0.84 -0.75 4.34 4.55 3nwhB1 ALA 48 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 3nwhB1 ASN 49 H -0.00 0.26 -0.33 -0.55 8.53 7.91 3nwhB1 ASN 49 HA 0.00 0.17 0.86 -0.75 4.76 5.04 3nwhB1 ASN 49 HB2 0.00 0.05 0.06 -0.04 2.88 2.95 3nwhB1 ASN 49 HB3 -0.00 0.06 0.08 -0.04 2.79 2.89 3nwhB1 ASN 49 HD21 0.00 0.02 0.00 -0.04 7.03 7.01 3nwhB1 ASN 49 HD22 0.00 0.01 0.03 -0.04 7.74 7.74 3nwhB1 SER 50 H -0.00 0.22 -0.01 -0.55 8.46 8.13 3nwhB1 SER 50 HA -0.00 0.09 0.55 -0.75 4.49 4.38 3nwhB1 SER 50 HB2 -0.00 0.11 0.13 -0.04 3.95 4.15 3nwhB1 SER 50 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.91 3nwhB1 GLU 51 H -0.00 0.03 -0.53 -0.55 8.60 7.56 3nwhB1 GLU 51 HA -0.00 0.10 0.30 -0.75 4.29 3.94 3nwhB1 GLU 51 HB2 -0.00 0.06 0.10 -0.04 2.09 2.21 3nwhB1 GLU 51 HB3 0.00 0.05 0.05 -0.04 1.99 2.05 3nwhB1 GLU 51 HG2 -0.00 -0.01 0.04 -0.04 2.34 2.32 3nwhB1 GLU 51 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 3nwhB1 ALA 52 H 0.00 0.27 -0.22 -0.55 8.40 7.91 3nwhB1 ALA 52 HA 0.00 0.06 0.59 -0.75 4.34 4.24 3nwhB1 ALA 52 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 3nwhB1 CYS 53 H 0.00 0.53 -0.23 -0.55 8.50 8.26 3nwhB1 CYS 53 HA 0.00 0.02 0.37 -0.75 4.58 4.21 3nwhB1 CYS 53 HB2 -0.00 0.06 0.18 -0.04 2.97 3.17 3nwhB1 CYS 53 HB3 -0.00 -0.02 -0.05 -0.04 2.97 2.86 3nwhB1 ARG 54 H -0.00 0.57 -0.19 -0.55 8.46 8.29 3nwhB1 ARG 54 HA -0.00 -0.01 0.40 -0.75 4.34 3.97 3nwhB1 ARG 54 HB2 -0.00 0.15 0.17 -0.04 1.90 2.18 3nwhB1 ARG 54 HB3 -0.00 0.15 0.17 -0.04 1.80 2.08 3nwhB1 ARG 54 HG2 -0.00 -0.02 -0.01 -0.04 1.67 1.60 3nwhB1 ARG 54 HG3 -0.00 -0.01 -0.15 -0.04 1.67 1.47 3nwhB1 ARG 54 HD2 -0.00 -0.03 0.07 -0.04 3.22 3.21 3nwhB1 ARG 54 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.19 3nwhB1 ASP 55 H 0.00 0.44 -0.13 -0.55 8.40 8.16 3nwhB1 ASP 55 HA 0.00 0.00 0.40 -0.75 4.63 4.28 3nwhB1 ASP 55 HB2 0.00 0.07 0.18 -0.04 2.71 2.92 3nwhB1 ASP 55 HB3 0.00 -0.03 -0.01 -0.04 2.70 2.62 3nwhB1 GLY 56 H 0.00 0.56 -0.06 -0.55 8.43 8.39 3nwhB1 GLY 56 HA2 0.00 -0.06 0.47 -0.51 4.01 3.91 3nwhB1 GLY 56 HA3 0.00 0.07 0.34 -0.51 4.01 3.91 3nwhB1 LEU 57 H 0.00 0.72 -0.05 -0.55 8.37 8.49 3nwhB1 LEU 57 HA -0.00 -0.05 0.43 -0.75 4.35 3.98 3nwhB1 LEU 57 HB2 -0.00 0.11 0.16 -0.04 1.64 1.86 3nwhB1 LEU 57 HB3 -0.00 -0.04 -0.00 -0.04 1.64 1.55 3nwhB1 LEU 57 HG -0.00 -0.00 -0.00 -0.04 1.64 1.60 3nwhB1 LEU 57 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.78 3nwhB1 LEU 57 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 3nwhB1 ARG 58 H 0.00 0.57 -0.07 -0.55 8.46 8.40 3nwhB1 ARG 58 HA -0.00 -0.02 0.55 -0.75 4.34 4.11 3nwhB1 ARG 58 HB2 0.00 0.19 0.31 -0.04 1.90 2.36 3nwhB1 ARG 58 HB3 0.00 -0.07 0.05 -0.04 1.80 1.74 3nwhB1 ARG 58 HG2 -0.00 -0.05 0.05 -0.04 1.67 1.63 3nwhB1 ARG 58 HG3 -0.00 0.05 0.07 -0.04 1.67 1.75 3nwhB1 ARG 58 HD2 -0.00 -0.06 -0.12 -0.04 3.22 3.00 3nwhB1 ARG 58 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 3nwhB1 ALA 59 H 0.00 0.57 0.03 -0.55 8.40 8.46 3nwhB1 ALA 59 HA 0.00 -0.02 0.41 -0.75 4.34 3.98 3nwhB1 ALA 59 HB3 0.00 -0.00 0.12 -0.04 1.41 1.49 3nwhB1 VAL 60 H 0.00 0.48 -0.19 -0.55 8.24 7.99 3nwhB1 VAL 60 HA 0.00 -0.02 0.46 -0.75 4.13 3.82 3nwhB1 VAL 60 HB 0.00 0.14 0.18 -0.04 2.12 2.41 3nwhB1 VAL 60 HG13 0.00 -0.03 0.10 -0.04 0.97 1.00 3nwhB1 VAL 60 HG23 0.00 -0.01 0.03 -0.04 0.95 0.92 3nwhB1 GLU 62 HA 0.01 -0.13 0.36 -0.75 4.29 3.78 3nwhB1 GLU 62 HB2 0.01 0.12 0.11 -0.04 2.09 2.28 3nwhB1 GLU 62 HB3 0.01 -0.08 -0.06 -0.04 1.99 1.82 3nwhB1 GLU 62 HG2 0.00 0.07 0.06 -0.04 2.34 2.44 3nwhB1 GLU 62 HG3 0.00 -0.03 0.01 -0.04 2.34 2.28 3nwhB1 CYS 63 H 0.01 0.60 -1.39 -0.55 8.50 7.17 3nwhB1 CYS 63 HA 0.01 -0.05 0.45 -0.75 4.58 4.24 3nwhB1 CYS 63 HB2 0.01 0.24 0.28 -0.04 2.97 3.46 3nwhB1 CYS 63 HB3 0.01 -0.12 0.08 -0.04 2.97 2.89 3nwhB1 ARG 64 H 0.01 0.60 0.28 -0.55 8.46 8.79 3nwhB1 ARG 64 HA 0.02 0.02 0.44 -0.75 4.34 4.06 3nwhB1 ARG 64 HB2 -0.00 0.06 0.06 -0.04 1.90 1.98 3nwhB1 ARG 64 HB3 -0.00 -0.03 -0.06 -0.04 1.80 1.67 3nwhB1 ARG 64 HG2 0.01 -0.04 0.05 -0.04 1.67 1.64 3nwhB1 ARG 64 HG3 0.00 0.10 0.10 -0.04 1.67 1.82 3nwhB1 ARG 64 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 3nwhB1 ARG 64 HD3 -0.00 -0.03 0.01 -0.04 3.22 3.16 3nwhB1 ASN 65 H 0.01 0.21 -0.14 -0.55 8.53 8.06 3nwhB1 ASN 65 HA 0.02 0.02 0.43 -0.75 4.76 4.48 3nwhB1 ASN 65 HB2 0.02 0.13 0.14 -0.04 2.88 3.13 3nwhB1 ASN 65 HB3 0.04 -0.03 0.01 -0.04 2.79 2.77 3nwhB1 ASN 65 HD21 -0.01 -0.01 0.02 -0.04 7.03 7.00 3nwhB1 ASN 65 HD22 0.00 0.06 0.06 -0.04 7.74 7.83 3nwhB1 VAL 66 H 0.03 0.55 -0.28 -0.55 8.24 7.99 3nwhB1 VAL 66 HA 0.04 -0.05 0.40 -0.75 4.13 3.76 3nwhB1 VAL 66 HB 0.02 0.20 0.25 -0.04 2.12 2.54 3nwhB1 VAL 66 HG13 0.01 -0.03 -0.11 -0.04 0.97 0.81 3nwhB1 VAL 66 HG23 0.02 0.00 0.06 -0.04 0.95 0.99 3nwhB1 THR 67 H 0.04 0.68 0.07 -0.55 8.28 8.52 3nwhB1 THR 67 HA 0.02 -0.05 0.41 -0.75 4.39 4.03 3nwhB1 THR 67 HB 0.03 -0.08 0.11 -0.04 4.32 4.34 3nwhB1 THR 67 HG23 0.02 0.08 0.10 -0.04 1.22 1.37 3nwhB1 HIS 68 H 0.13 0.37 -0.77 -0.55 8.41 7.59 3nwhB1 HIS 68 HA 0.00 -0.02 0.54 -0.75 4.63 4.41 3nwhB1 HIS 68 HB2 0.00 0.01 0.16 -0.04 3.26 3.39 3nwhB1 HIS 68 HB3 0.00 0.41 0.32 -0.04 3.20 3.89 3nwhB1 HIS 68 HD2 0.00 -0.01 0.05 -0.04 6.97 6.97 3nwhB1 HIS 68 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.67 3nwhB1 LEU 69 H 0.03 0.38 0.12 -0.55 8.37 8.35 3nwhB1 LEU 69 HA -0.15 -0.01 0.47 -0.75 4.35 3.91 3nwhB1 LEU 69 HB2 -0.01 0.05 0.09 -0.04 1.64 1.73 3nwhB1 LEU 69 HB3 -0.03 -0.05 0.09 -0.04 1.64 1.61 3nwhB1 LEU 69 HG 0.04 0.14 0.18 -0.04 1.64 1.97 3nwhB1 LEU 69 HD13 0.01 -0.01 0.04 -0.04 0.93 0.93 3nwhB1 LEU 69 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 3nwhB1 LEU 70 H -0.01 0.54 -0.16 -0.55 8.37 8.19 3nwhB1 LEU 70 HA -0.01 -0.03 0.37 -0.75 4.35 3.92 3nwhB1 LEU 70 HB2 0.00 0.10 0.13 -0.04 1.64 1.84 3nwhB1 LEU 70 HB3 0.00 0.18 0.15 -0.04 1.64 1.93 3nwhB1 LEU 70 HG 0.00 -0.01 -0.05 -0.04 1.64 1.54 3nwhB1 LEU 70 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 3nwhB1 LEU 70 HD23 0.01 -0.00 -0.00 -0.04 0.89 0.85 3nwhB1 GLN 71 H -0.03 0.66 -0.15 -0.55 8.47 8.41 3nwhB1 GLN 71 HA -0.01 -0.02 0.46 -0.75 4.36 4.04 3nwhB1 GLN 71 HB2 -0.04 0.27 0.29 -0.04 2.15 2.62 3nwhB1 GLN 71 HB3 -0.02 -0.08 0.04 -0.04 2.02 1.92 3nwhB1 GLN 71 HG2 0.02 0.12 0.11 -0.04 2.40 2.60 3nwhB1 GLN 71 HG3 0.03 -0.04 0.05 -0.04 2.39 2.39 3nwhB1 GLN 71 HE21 0.01 -0.03 0.02 -0.04 6.97 6.93 3nwhB1 GLN 71 HE22 0.02 0.01 0.02 -0.04 7.69 7.70 3nwhB1 GLN 72 H -0.13 0.42 -0.13 -0.55 8.47 8.09 3nwhB1 GLN 72 HA -0.05 0.03 0.42 -0.75 4.36 4.00 3nwhB1 GLN 72 HB2 -0.07 -0.06 0.06 -0.04 2.15 2.04 3nwhB1 GLN 72 HB3 -0.13 -0.00 0.10 -0.04 2.02 1.95 3nwhB1 GLN 72 HG2 -0.21 0.16 0.25 -0.04 2.40 2.55 3nwhB1 GLN 72 HG3 -0.10 -0.02 0.10 -0.04 2.39 2.33 3nwhB1 GLN 72 HE21 -0.06 -0.01 0.00 -0.04 6.97 6.86 3nwhB1 GLN 72 HE22 -0.07 -0.01 0.03 -0.04 7.69 7.59 3nwhB1 GLU 73 H -0.05 0.79 0.08 -0.55 8.60 8.88 3nwhB1 GLU 73 HA -0.03 -0.02 0.45 -0.75 4.29 3.95 3nwhB1 GLU 73 HB2 -0.02 0.11 0.11 -0.04 2.09 2.25 3nwhB1 GLU 73 HB3 -0.02 -0.05 0.07 -0.04 1.99 1.95 3nwhB1 GLU 73 HG2 -0.03 0.07 0.06 -0.04 2.34 2.39 3nwhB1 GLU 73 HG3 -0.02 -0.01 0.00 -0.04 2.34 2.27 3nwhB1 LEU 74 H -0.02 0.57 -0.33 -0.55 8.37 8.05 3nwhB1 LEU 74 HA 0.01 -0.03 0.47 -0.75 4.35 4.05 3nwhB1 LEU 74 HB2 -0.00 0.31 0.23 -0.04 1.64 2.14 3nwhB1 LEU 74 HB3 0.01 -0.08 0.04 -0.04 1.64 1.57 3nwhB1 LEU 74 HG 0.00 0.15 0.09 -0.04 1.64 1.84 3nwhB1 LEU 74 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 3nwhB1 LEU 74 HD23 0.02 -0.03 0.03 -0.04 0.89 0.87 3nwhB1 THR 75 H -0.01 0.41 -0.21 -0.55 8.28 7.92 3nwhB1 THR 75 HA 0.01 0.00 0.48 -0.75 4.39 4.13 3nwhB1 THR 75 HB -0.02 0.20 0.25 -0.04 4.32 4.71 3nwhB1 THR 75 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.12 3nwhB1 GLU 76 H -0.01 0.45 -0.07 -0.55 8.60 8.42 3nwhB1 GLU 76 HA -0.01 0.01 0.60 -0.75 4.29 4.13 3nwhB1 GLU 76 HB2 -0.02 0.11 0.13 -0.04 2.09 2.26 3nwhB1 GLU 76 HB3 -0.03 -0.05 0.08 -0.04 1.99 1.95 3nwhB1 GLU 76 HG2 -0.02 0.20 0.12 -0.04 2.34 2.60 3nwhB1 GLU 76 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.29 3nwhB1 ALA 77 H -0.01 0.65 -0.03 -0.55 8.40 8.47 3nwhB1 ALA 77 HA -0.07 -0.02 0.46 -0.75 4.34 3.96 3nwhB1 ALA 77 HB3 0.03 0.03 0.14 -0.04 1.41 1.57 3nwhB1 GLN 78 H 0.04 0.56 -0.25 -0.55 8.47 8.27 3nwhB1 GLN 78 HA 0.16 -0.02 0.43 -0.75 4.36 4.18 3nwhB1 GLN 78 HB2 0.06 0.02 0.13 -0.04 2.15 2.31 3nwhB1 GLN 78 HB3 0.03 0.19 0.24 -0.04 2.02 2.44 3nwhB1 GLN 78 HG2 0.05 -0.03 -0.14 -0.04 2.40 2.23 3nwhB1 GLN 78 HG3 0.05 -0.05 0.05 -0.04 2.39 2.41 3nwhB1 GLN 78 HE21 0.01 -0.02 0.00 -0.04 6.97 6.93 3nwhB1 GLN 78 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 3nwhB1 LYS 79 H 0.01 0.46 -0.11 -0.55 8.42 8.23 3nwhB1 LYS 79 HA 0.02 -0.02 0.39 -0.75 4.32 3.96 3nwhB1 LYS 79 HB2 -0.01 0.10 0.24 -0.04 1.87 2.16 3nwhB1 LYS 79 HB3 -0.01 -0.07 0.09 -0.04 1.79 1.76 3nwhB1 LYS 79 HG2 0.01 -0.05 0.06 -0.04 1.46 1.43 3nwhB1 LYS 79 HG3 0.00 0.24 0.10 -0.04 1.46 1.76 3nwhB1 LYS 79 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.65 3nwhB1 LYS 79 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.62 3nwhB1 LYS 79 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 3nwhB1 LYS 79 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.83 3nwhB1 GLY 80 H -0.04 0.60 -0.21 -0.55 8.43 8.23 3nwhB1 GLY 80 HA2 -0.08 -0.02 0.33 -0.51 4.01 3.73 3nwhB1 GLY 80 HA3 -0.17 0.09 0.35 -0.51 4.01 3.77 3nwhB1 PHE 81 H 0.01 0.49 -0.04 -0.55 8.34 8.25 3nwhB1 PHE 81 HA -0.00 0.02 0.44 -0.75 4.62 4.32 3nwhB1 PHE 81 HB2 -0.00 0.12 0.15 -0.04 3.15 3.38 3nwhB1 PHE 81 HB3 -0.00 -0.04 0.04 -0.04 3.06 3.02 3nwhB1 PHE 81 HD2 -0.00 0.03 0.03 -0.04 7.28 7.29 3nwhB1 PHE 81 HE2 -0.00 -0.01 -0.00 -0.04 7.38 7.32 3nwhB1 PHE 81 HZ -0.00 -0.01 0.00 -0.04 7.32 7.27 3nwhB1 GLN 82 H 0.09 0.45 -0.33 -0.55 8.47 8.14 3nwhB1 GLN 82 HA 0.07 0.02 0.43 -0.75 4.36 4.12 3nwhB1 GLN 82 HB2 0.04 0.13 0.20 -0.04 2.15 2.48 3nwhB1 GLN 82 HB3 0.03 -0.06 0.06 -0.04 2.02 2.00 3nwhB1 GLN 82 HG2 0.04 -0.06 0.04 -0.04 2.40 2.38 3nwhB1 GLN 82 HG3 0.07 0.08 0.05 -0.04 2.39 2.55 3nwhB1 GLN 82 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 3nwhB1 GLN 82 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.65 3nwhB1 ASP 83 H 0.02 0.74 0.07 -0.55 8.40 8.69 3nwhB1 ASP 83 HA 0.01 0.00 0.61 -0.75 4.63 4.50 3nwhB1 ASP 83 HB2 -0.01 0.13 0.16 -0.04 2.71 2.96 3nwhB1 ASP 83 HB3 -0.01 -0.06 0.06 -0.04 2.70 2.66 3nwhB1 VAL 84 H 0.03 0.52 -0.20 -0.55 8.24 8.03 3nwhB1 VAL 84 HA 0.02 -0.00 0.46 -0.75 4.13 3.85 3nwhB1 VAL 84 HB 0.07 0.11 0.22 -0.04 2.12 2.48 3nwhB1 VAL 84 HG13 0.09 -0.01 -0.10 -0.04 0.97 0.91 3nwhB1 VAL 84 HG23 -0.02 -0.01 0.04 -0.04 0.95 0.92 3nwhB1 GLU 85 H 0.06 0.42 -0.28 -0.55 8.60 8.25 3nwhB1 GLU 85 HA 0.04 0.02 0.48 -0.75 4.29 4.08 3nwhB1 GLU 85 HB2 0.05 0.17 0.22 -0.04 2.09 2.49 3nwhB1 GLU 85 HB3 0.03 0.01 0.08 -0.04 1.99 2.07 3nwhB1 GLU 85 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 3nwhB1 GLU 85 HG3 0.03 -0.01 0.06 -0.04 2.34 2.37 3nwhB1 ALA 86 H 0.02 0.57 -0.00 -0.55 8.40 8.44 3nwhB1 ALA 86 HA 0.01 -0.00 0.48 -0.75 4.34 4.07 3nwhB1 ALA 86 HB3 0.00 0.03 0.17 -0.04 1.41 1.57 3nwhB1 GLN 87 H 0.01 0.74 -0.12 -0.55 8.47 8.56 3nwhB1 GLN 87 HA 0.00 -0.02 0.32 -0.75 4.36 3.90 3nwhB1 GLN 87 HB2 0.01 0.11 0.19 -0.04 2.15 2.41 3nwhB1 GLN 87 HB3 0.01 -0.04 0.01 -0.04 2.02 1.95 3nwhB1 GLN 87 HG2 -0.00 -0.04 0.04 -0.04 2.40 2.35 3nwhB1 GLN 87 HG3 -0.00 -0.03 0.05 -0.04 2.39 2.37 3nwhB1 GLN 87 HE21 -0.01 -0.04 -0.06 -0.04 6.97 6.82 3nwhB1 GLN 87 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 3nwhB1 ALA 88 H 0.02 0.52 -0.23 -0.55 8.40 8.16 3nwhB1 ALA 88 HA 0.02 0.01 0.38 -0.75 4.34 4.00 3nwhB1 ALA 88 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 3nwhB1 ALA 89 H 0.02 0.48 -0.27 -0.55 8.40 8.08 3nwhB1 ALA 89 HA 0.03 0.01 0.46 -0.75 4.34 4.08 3nwhB1 ALA 89 HB3 0.02 0.04 0.16 -0.04 1.41 1.59 3nwhB1 THR 90 H 0.00 0.56 0.06 -0.55 8.28 8.35 3nwhB1 THR 90 HA -0.02 -0.01 0.52 -0.75 4.39 4.12 3nwhB1 THR 90 HB -0.01 0.20 0.17 -0.04 4.32 4.65 3nwhB1 THR 90 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.03 3nwhB1 CYS 91 H 0.02 0.33 -0.51 -0.55 8.50 7.80 3nwhB1 CYS 91 HA 0.04 -0.01 0.37 -0.75 4.58 4.22 3nwhB1 CYS 91 HB2 0.02 0.09 0.12 -0.04 2.97 3.16 3nwhB1 CYS 91 HB3 0.02 0.16 0.11 -0.04 2.97 3.22 3nwhB1 ASN 92 H 0.04 0.38 -0.23 -0.55 8.53 8.18 3nwhB1 ASN 92 HA 0.03 0.01 0.63 -0.75 4.76 4.68 3nwhB1 ASN 92 HB2 0.03 0.02 0.19 -0.04 2.88 3.08 3nwhB1 ASN 92 HB3 0.05 0.10 0.27 -0.04 2.79 3.17 3nwhB1 ASN 92 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 3nwhB1 ASN 92 HD22 0.03 0.00 0.01 -0.04 7.74 7.75 3nwhB1 HIS 93 H 0.13 0.42 0.07 -0.55 8.41 8.49 3nwhB1 HIS 93 HA 0.00 -0.02 0.41 -0.75 4.63 4.27 3nwhB1 HIS 93 HB2 0.00 -0.01 0.19 -0.04 3.26 3.40 3nwhB1 HIS 93 HB3 0.00 0.23 0.28 -0.04 3.20 3.67 3nwhB1 HIS 93 HD2 0.00 0.02 -0.14 -0.04 6.97 6.80 3nwhB1 HIS 93 HE1 0.00 -0.04 0.01 -0.04 7.75 7.68 3nwhB1 THR 94 H 0.15 0.61 -0.08 -0.55 8.28 8.41 3nwhB1 THR 94 HA 0.09 -0.05 0.29 -0.75 4.39 3.97 3nwhB1 THR 94 HB 0.05 0.09 0.06 -0.04 4.32 4.47 3nwhB1 THR 94 HG23 0.03 -0.04 -0.06 -0.04 1.22 1.12 3nwhB1 VAL 95 H 0.03 0.39 -0.40 -0.55 8.24 7.71 3nwhB1 VAL 95 HA 0.01 -0.04 0.33 -0.75 4.13 3.66 3nwhB1 VAL 95 HB 0.01 0.25 0.27 -0.04 2.12 2.61 3nwhB1 VAL 95 HG13 0.00 -0.02 0.14 -0.04 0.97 1.04 3nwhB1 VAL 95 HG23 0.01 -0.05 0.06 -0.04 0.95 0.93 3nwhB1 ALA 97 HA -0.05 -0.12 0.31 -0.75 4.34 3.72 3nwhB1 ALA 97 HB3 -0.06 -0.01 0.04 -0.04 1.41 1.34 3nwhB1 LEU 98 H -0.01 0.59 -0.70 -0.55 8.37 7.70 3nwhB1 LEU 98 HA 0.00 -0.06 0.31 -0.75 4.35 3.85 3nwhB1 LEU 98 HB2 0.00 0.31 0.14 -0.04 1.64 2.05 3nwhB1 LEU 98 HB3 0.00 0.01 0.16 -0.04 1.64 1.78 3nwhB1 LEU 98 HG 0.00 -0.09 0.09 -0.04 1.64 1.61 3nwhB1 LEU 98 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 3nwhB1 LEU 98 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3nwhB1 ALA 100 HA -0.01 -0.10 0.35 -0.75 4.34 3.82 3nwhB1 ALA 100 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 3nwhB1 SER 101 H -0.01 0.86 -0.64 -0.55 8.46 8.13 3nwhB1 SER 101 HA -0.00 -0.07 0.44 -0.75 4.49 4.10 3nwhB1 SER 101 HB2 -0.00 0.32 0.25 -0.04 3.95 4.48 3nwhB1 SER 101 HB3 -0.00 -0.09 0.04 -0.04 3.93 3.84 3nwhB1 LEU 102 H -0.00 0.76 0.27 -0.55 8.37 8.85 3nwhB1 LEU 102 HA -0.00 -0.01 0.43 -0.75 4.35 4.01 3nwhB1 LEU 102 HB2 -0.00 0.10 0.14 -0.04 1.64 1.84 3nwhB1 LEU 102 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.61 3nwhB1 LEU 102 HG -0.00 -0.05 -0.15 -0.04 1.64 1.40 3nwhB1 LEU 102 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 3nwhB1 LEU 102 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 3nwhB1 ASP 103 H -0.00 0.22 -0.22 -0.55 8.40 7.84 3nwhB1 ASP 103 HA -0.00 -0.02 0.37 -0.75 4.63 4.22 3nwhB1 ASP 103 HB2 -0.01 0.18 0.17 -0.04 2.71 3.02 3nwhB1 ASP 103 HB3 -0.00 -0.03 -0.01 -0.04 2.70 2.61 3nwhB1 ALA 104 H -0.00 0.70 -0.08 -0.55 8.40 8.47 3nwhB1 ALA 104 HA -0.00 -0.05 0.40 -0.75 4.34 3.94 3nwhB1 ALA 104 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 3nwhB1 GLU 105 H -0.00 0.70 -0.02 -0.55 8.60 8.74 3nwhB1 GLU 105 HA -0.00 -0.04 0.40 -0.75 4.29 3.89 3nwhB1 GLU 105 HB2 -0.00 -0.06 0.12 -0.04 2.09 2.10 3nwhB1 GLU 105 HB3 -0.00 0.20 0.23 -0.04 1.99 2.38 3nwhB1 GLU 105 HG2 -0.00 0.01 0.05 -0.04 2.34 2.36 3nwhB1 GLU 105 HG3 -0.00 0.04 -0.58 -0.04 2.34 1.75 3nwhB1 LYS 106 H -0.00 0.69 -0.07 -0.55 8.42 8.48 3nwhB1 LYS 106 HA -0.00 -0.04 0.38 -0.75 4.32 3.91 3nwhB1 LYS 106 HB2 -0.00 -0.06 0.09 -0.04 1.87 1.86 3nwhB1 LYS 106 HB3 -0.00 0.17 0.21 -0.04 1.79 2.13 3nwhB1 LYS 106 HG2 -0.00 -0.09 -0.21 -0.04 1.46 1.11 3nwhB1 LYS 106 HG3 -0.00 -0.04 -0.02 -0.04 1.46 1.35 3nwhB1 LYS 106 HD2 -0.00 -0.02 0.06 -0.04 1.69 1.68 3nwhB1 LYS 106 HD3 -0.00 -0.14 0.18 -0.04 1.68 1.68 3nwhB1 LYS 106 HE2 -0.00 -0.11 -0.09 -0.04 2.99 2.75 3nwhB1 LYS 106 HE3 -0.00 -0.04 -0.13 -0.04 2.99 2.77 3nwhB1 ALA 107 H -0.00 0.70 -0.01 -0.55 8.40 8.54 3nwhB1 ALA 107 HA -0.00 -0.06 0.41 -0.75 4.34 3.93 3nwhB1 ALA 107 HB3 -0.00 0.02 0.13 -0.04 1.41 1.52 3nwhB1 GLN 108 H -0.00 0.70 -0.09 -0.55 8.47 8.53 3nwhB1 GLN 108 HA -0.00 -0.05 0.39 -0.75 4.36 3.95 3nwhB1 GLN 108 HB2 -0.00 0.18 0.23 -0.04 2.15 2.51 3nwhB1 GLN 108 HB3 -0.00 -0.05 -0.01 -0.04 2.02 1.92 3nwhB1 GLN 108 HG2 -0.00 -0.06 0.04 -0.04 2.40 2.34 3nwhB1 GLN 108 HG3 -0.00 0.04 -0.02 -0.04 2.39 2.38 3nwhB1 GLN 108 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 3nwhB1 GLN 108 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.63 3nwhB1 GLY 109 H -0.00 0.70 0.03 -0.55 8.43 8.61 3nwhB1 GLY 109 HA2 -0.00 -0.01 0.34 -0.51 4.01 3.82 3nwhB1 GLY 109 HA3 -0.00 0.04 0.31 -0.51 4.01 3.85 3nwhB1 GLN 110 H -0.00 0.66 -0.21 -0.55 8.47 8.37 3nwhB1 GLN 110 HA -0.00 -0.03 0.44 -0.75 4.36 4.01 3nwhB1 GLN 110 HB2 -0.00 0.06 0.11 -0.04 2.15 2.28 3nwhB1 GLN 110 HB3 -0.00 0.12 0.22 -0.04 2.02 2.32 3nwhB1 GLN 110 HG2 -0.00 0.00 -0.00 -0.04 2.40 2.36 3nwhB1 GLN 110 HG3 -0.00 -0.08 -0.13 -0.04 2.39 2.13 3nwhB1 GLN 110 HE21 -0.00 -0.01 -0.00 -0.04 6.97 6.92 3nwhB1 GLN 110 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.65 3nwhB1 LYS 111 H -0.00 0.77 0.12 -0.55 8.42 8.76 3nwhB1 LYS 111 HA -0.00 -0.06 0.42 -0.75 4.32 3.92 3nwhB1 LYS 111 HB2 -0.00 0.17 0.19 -0.04 1.87 2.18 3nwhB1 LYS 111 HB3 -0.00 0.04 0.03 -0.04 1.79 1.82 3nwhB1 LYS 111 HG2 -0.00 -0.06 0.13 -0.04 1.46 1.49 3nwhB1 LYS 111 HG3 -0.00 0.00 0.06 -0.04 1.46 1.48 3nwhB1 LYS 111 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 3nwhB1 LYS 111 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 3nwhB1 LYS 111 HE2 -0.00 -0.04 0.05 -0.04 2.99 2.96 3nwhB1 LYS 111 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 3nwhB1 LYS 112 H -0.00 0.44 -0.79 -0.55 8.42 7.52 3nwhB1 LYS 112 HA -0.00 0.04 0.85 -0.75 4.32 4.45 3nwhB1 LYS 112 HB2 -0.00 0.11 0.11 -0.04 1.87 2.05 3nwhB1 LYS 112 HB3 -0.00 -0.09 0.22 -0.04 1.79 1.88 3nwhB1 LYS 112 HG2 -0.00 -0.03 -0.17 -0.04 1.46 1.21 3nwhB1 LYS 112 HG3 -0.00 0.12 -0.05 -0.04 1.46 1.48 3nwhB1 LYS 112 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.63 3nwhB1 LYS 112 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 3nwhB1 LYS 112 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 3nwhB1 LYS 112 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 3nwhB1 VAL 113 H -0.00 0.22 -0.16 -0.55 8.24 7.75 3nwhB1 VAL 113 HA -0.01 0.14 0.94 -0.75 4.13 4.45 3nwhB1 VAL 113 HB -0.00 0.04 0.24 -0.04 2.12 2.36 3nwhB1 VAL 113 HG13 -0.00 -0.03 -0.02 -0.04 0.97 0.87 3nwhB1 VAL 113 HG23 -0.00 0.33 -0.03 -0.04 0.95 1.21 3nwhB1 GLU 114 H -0.00 0.54 0.26 -0.55 8.60 8.85 3nwhB1 GLU 114 HA -0.01 0.05 0.55 -0.75 4.29 4.13 3nwhB1 GLU 114 HB2 -0.00 0.10 0.13 -0.04 2.09 2.28 3nwhB1 GLU 114 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 3nwhB1 GLU 114 HG2 -0.00 -0.01 0.06 -0.04 2.34 2.34 3nwhB1 GLU 114 HG3 -0.00 0.01 0.06 -0.04 2.34 2.36 3nwhB1 GLU 115 H -0.01 0.13 -0.23 -0.55 8.60 7.95 3nwhB1 GLU 115 HA -0.01 0.12 0.70 -0.75 4.29 4.35 3nwhB1 GLU 115 HB2 -0.00 0.06 0.18 -0.04 2.09 2.29 3nwhB1 GLU 115 HB3 -0.01 -0.00 -0.02 -0.04 1.99 1.92 3nwhB1 GLU 115 HG2 -0.00 -0.05 0.08 -0.04 2.34 2.33 3nwhB1 GLU 115 HG3 -0.00 -0.01 0.08 -0.04 2.34 2.37 3nwhB1 LEU 116 H -0.01 0.13 -0.34 -0.55 8.37 7.61 3nwhB1 LEU 116 HA -0.01 0.04 0.33 -0.75 4.35 3.96 3nwhB1 LEU 116 HB2 -0.01 0.13 0.18 -0.04 1.64 1.89 3nwhB1 LEU 116 HB3 -0.01 -0.04 0.01 -0.04 1.64 1.56 3nwhB1 LEU 116 HG -0.01 0.15 0.05 -0.04 1.64 1.80 3nwhB1 LEU 116 HD13 -0.01 -0.00 0.05 -0.04 0.93 0.93 3nwhB1 LEU 116 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 3nwhB1 GLU 117 H -0.01 0.57 -0.08 -0.55 8.60 8.53 3nwhB1 GLU 117 HA -0.02 0.03 0.67 -0.75 4.29 4.21 3nwhB1 GLU 117 HB2 -0.02 -0.03 0.17 -0.04 2.09 2.16 3nwhB1 GLU 117 HB3 -0.01 0.02 0.07 -0.04 1.99 2.03 3nwhB1 GLU 117 HG2 -0.01 0.10 0.10 -0.04 2.34 2.49 3nwhB1 GLU 117 HG3 -0.01 -0.00 -0.04 -0.04 2.34 2.25 3nwhB1 GLY 118 H -0.02 0.33 -0.51 -0.55 8.43 7.68 3nwhB1 GLY 118 HA2 -0.03 0.06 0.70 -0.51 4.01 4.22 3nwhB1 GLY 118 HA3 -0.02 0.14 0.31 -0.51 4.01 3.92 3nwhB1 GLU 119 H -0.02 0.37 -0.10 -0.55 8.60 8.31 3nwhB1 GLU 119 HA -0.03 0.02 0.56 -0.75 4.29 4.09 3nwhB1 GLU 119 HB2 -0.02 0.24 0.29 -0.04 2.09 2.57 3nwhB1 GLU 119 HB3 -0.02 -0.03 0.00 -0.04 1.99 1.91 3nwhB1 GLU 119 HG2 -0.01 -0.05 0.06 -0.04 2.34 2.30 3nwhB1 GLU 119 HG3 -0.01 0.03 0.04 -0.04 2.34 2.36 3nwhB1 ILE 120 H -0.03 0.39 -0.03 -0.55 8.25 8.03 3nwhB1 ILE 120 HA -0.03 0.03 0.25 -0.75 4.18 3.67 3nwhB1 ILE 120 HB -0.03 0.03 0.16 -0.04 1.89 2.00 3nwhB1 ILE 120 HG12 -0.02 -0.02 0.04 -0.04 1.49 1.45 3nwhB1 ILE 120 HG13 -0.02 0.06 0.05 -0.04 1.21 1.25 3nwhB1 ILE 120 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.71 3nwhB1 ILE 120 HD13 -0.01 -0.00 -0.00 -0.04 0.88 0.82 3nwhB1 THR 121 H -0.08 0.34 -0.28 -0.55 8.28 7.71 3nwhB1 THR 121 HA -0.16 0.04 0.46 -0.75 4.39 3.98 3nwhB1 THR 121 HB -0.31 -0.04 0.05 -0.04 4.32 3.98 3nwhB1 THR 121 HG23 -0.06 0.04 0.08 -0.04 1.22 1.24 3nwhB1 THR 122 H -0.14 0.46 -0.18 -0.55 8.28 7.87 3nwhB1 THR 122 HA -0.15 -0.03 0.41 -0.75 4.39 3.86 3nwhB1 THR 122 HB -0.05 0.17 0.26 -0.04 4.32 4.66 3nwhB1 THR 122 HG23 -0.00 -0.03 -0.10 -0.04 1.22 1.05 3nwhB1 LEU 123 H -0.06 0.59 -0.19 -0.55 8.37 8.16 3nwhB1 LEU 123 HA -0.01 -0.03 0.43 -0.75 4.35 3.99 3nwhB1 LEU 123 HB2 -0.03 0.15 0.09 -0.04 1.64 1.82 3nwhB1 LEU 123 HB3 -0.01 -0.06 0.02 -0.04 1.64 1.55 3nwhB1 LEU 123 HG -0.02 0.16 0.03 -0.04 1.64 1.77 3nwhB1 LEU 123 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 3nwhB1 LEU 123 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 3nwhB1 ASN 124 H -0.08 0.45 -0.12 -0.55 8.53 8.23 3nwhB1 ASN 124 HA 0.00 -0.02 0.43 -0.75 4.76 4.42 3nwhB1 ASN 124 HB2 -0.08 0.07 0.27 -0.04 2.88 3.10 3nwhB1 ASN 124 HB3 0.02 -0.04 0.06 -0.04 2.79 2.78 3nwhB1 ASN 124 HD21 -0.01 -0.05 -0.01 -0.04 7.03 6.92 3nwhB1 ASN 124 HD22 -0.04 0.04 -0.06 -0.04 7.74 7.64 3nwhB1 HIS 125 H -0.10 0.65 -0.12 -0.55 8.41 8.30 3nwhB1 HIS 125 HA -0.00 -0.01 0.44 -0.75 4.63 4.31 3nwhB1 HIS 125 HB2 -0.00 0.17 0.26 -0.04 3.26 3.66 3nwhB1 HIS 125 HB3 -0.00 -0.06 0.04 -0.04 3.20 3.14 3nwhB1 HIS 125 HD2 -0.00 -0.05 -0.06 -0.04 6.97 6.81 3nwhB1 HIS 125 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 3nwhB1 LYS 126 H 0.10 0.54 0.13 -0.55 8.42 8.64 3nwhB1 LYS 126 HA 0.04 -0.04 0.44 -0.75 4.32 4.00 3nwhB1 LYS 126 HB2 0.02 0.08 0.18 -0.04 1.87 2.11 3nwhB1 LYS 126 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 3nwhB1 LYS 126 HG2 0.03 -0.05 0.09 -0.04 1.46 1.48 3nwhB1 LYS 126 HG3 0.04 0.10 0.13 -0.04 1.46 1.70 3nwhB1 LYS 126 HD2 0.01 0.01 -0.03 -0.04 1.69 1.63 3nwhB1 LYS 126 HD3 0.01 -0.02 0.01 -0.04 1.68 1.64 3nwhB1 LYS 126 HE2 0.02 -0.02 0.01 -0.04 2.99 2.97 3nwhB1 LYS 126 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 3nwhB1 LEU 127 H 0.03 0.80 -0.25 -0.55 8.37 8.40 3nwhB1 LEU 127 HA 0.02 -0.06 0.43 -0.75 4.35 3.98 3nwhB1 LEU 127 HB2 0.01 -0.03 0.10 -0.04 1.64 1.67 3nwhB1 LEU 127 HB3 0.02 0.14 0.18 -0.04 1.64 1.94 3nwhB1 LEU 127 HG 0.01 -0.01 -0.21 -0.04 1.64 1.39 3nwhB1 LEU 127 HD13 0.01 -0.03 0.03 -0.04 0.93 0.90 3nwhB1 LEU 127 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 3nwhB1 GLN 128 H 0.05 0.83 0.11 -0.55 8.47 8.92 3nwhB1 GLN 128 HA 0.02 -0.05 0.46 -0.75 4.36 4.03 3nwhB1 GLN 128 HB2 0.07 0.25 0.35 -0.04 2.15 2.79 3nwhB1 GLN 128 HB3 0.02 -0.07 0.03 -0.04 2.02 1.97 3nwhB1 GLN 128 HG2 0.02 -0.06 0.08 -0.04 2.40 2.40 3nwhB1 GLN 128 HG3 0.04 -0.00 0.07 -0.04 2.39 2.46 3nwhB1 GLN 128 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 3nwhB1 GLN 128 HE22 0.00 -0.02 0.00 -0.04 7.69 7.64 3nwhB1 ASP 129 H 0.03 0.61 -0.26 -0.55 8.40 8.23 3nwhB1 ASP 129 HA 0.00 0.03 0.56 -0.75 4.63 4.47 3nwhB1 ASP 129 HB2 0.02 0.14 0.16 -0.04 2.71 2.99 3nwhB1 ASP 129 HB3 0.01 -0.08 0.01 -0.04 2.70 2.60 3nwhB1 ALA 130 H 0.01 0.73 0.16 -0.55 8.40 8.76 3nwhB1 ALA 130 HA 0.01 -0.01 0.50 -0.75 4.34 4.08 3nwhB1 ALA 130 HB3 0.01 0.01 0.14 -0.04 1.41 1.54 3nwhB1 SER 131 H 0.01 0.63 -0.21 -0.55 8.46 8.35 3nwhB1 SER 131 HA 0.01 0.01 0.51 -0.75 4.49 4.25 3nwhB1 SER 131 HB2 0.01 0.16 0.05 -0.04 3.95 4.12 3nwhB1 SER 131 HB3 0.01 -0.07 0.07 -0.04 3.93 3.89 3nwhB1 ALA 132 H 0.01 0.27 -0.46 -0.55 8.40 7.66 3nwhB1 ALA 132 HA 0.00 0.04 0.58 -0.75 4.34 4.20 3nwhB1 ALA 132 HB3 -0.00 0.06 0.19 -0.04 1.41 1.62 3nwhB1 GLU 133 H 0.00 0.62 0.07 -0.55 8.60 8.74 3nwhB1 GLU 133 HA 0.00 -0.00 0.41 -0.75 4.29 3.95 3nwhB1 GLU 133 HB2 0.00 0.10 0.24 -0.04 2.09 2.39 3nwhB1 GLU 133 HB3 0.00 0.00 -0.00 -0.04 1.99 1.95 3nwhB1 GLU 133 HG2 0.00 0.02 0.06 -0.04 2.34 2.38 3nwhB1 GLU 133 HG3 0.00 -0.00 0.03 -0.04 2.34 2.34 3nwhB1 VAL 134 H 0.00 0.62 -0.08 -0.55 8.24 8.23 3nwhB1 VAL 134 HA 0.00 -0.03 0.44 -0.75 4.13 3.79 3nwhB1 VAL 134 HB 0.00 0.13 0.16 -0.04 2.12 2.37 3nwhB1 VAL 134 HG13 0.00 -0.02 -0.05 -0.04 0.97 0.86 3nwhB1 VAL 134 HG23 0.00 0.05 0.09 -0.04 0.95 1.05 3nwhB1 GLU 135 H 0.00 0.41 -0.46 -0.55 8.60 8.00 3nwhB1 GLU 135 HA 0.00 -0.02 0.39 -0.75 4.29 3.90 3nwhB1 GLU 135 HB2 0.00 0.15 0.24 -0.04 2.09 2.44 3nwhB1 GLU 135 HB3 0.00 -0.07 0.00 -0.04 1.99 1.87 3nwhB1 GLU 135 HG2 0.00 0.07 0.08 -0.04 2.34 2.45 3nwhB1 GLU 135 HG3 0.00 -0.06 0.05 -0.04 2.34 2.29 3nwhB1 ARG 136 H 0.00 0.69 0.10 -0.55 8.46 8.69 3nwhB1 ARG 136 HA -0.00 -0.01 0.49 -0.75 4.34 4.07 3nwhB1 ARG 136 HB2 -0.00 0.03 0.13 -0.04 1.90 2.02 3nwhB1 ARG 136 HB3 0.00 0.09 0.18 -0.04 1.80 2.03 3nwhB1 ARG 136 HG2 -0.00 -0.04 -0.03 -0.04 1.67 1.56 3nwhB1 ARG 136 HG3 -0.00 -0.02 0.06 -0.04 1.67 1.67 3nwhB1 ARG 136 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.16 3nwhB1 ARG 136 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.18 3nwhB1 LEU 137 H 0.00 0.61 -0.31 -0.55 8.37 8.12 3nwhB1 LEU 137 HA 0.00 0.01 0.27 -0.75 4.35 3.87 3nwhB1 LEU 137 HB2 0.00 0.13 0.11 -0.04 1.64 1.84 3nwhB1 LEU 137 HB3 0.00 -0.05 -0.01 -0.04 1.64 1.54 3nwhB1 LEU 137 HG 0.00 0.06 -0.02 -0.04 1.64 1.65 3nwhB1 LEU 137 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.83 3nwhB1 LEU 137 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 3nwhB1 ARG 138 H 0.00 0.60 0.06 -0.55 8.46 8.57 3nwhB1 ARG 138 HA 0.00 0.03 0.57 -0.75 4.34 4.19 3nwhB1 ARG 138 HB2 0.00 0.13 0.24 -0.04 1.90 2.23 3nwhB1 ARG 138 HB3 0.00 -0.03 0.03 -0.04 1.80 1.77 3nwhB1 ARG 138 HG2 0.00 -0.04 0.06 -0.04 1.67 1.65 3nwhB1 ARG 138 HG3 0.00 -0.03 0.07 -0.04 1.67 1.67 3nwhB1 ARG 138 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 3nwhB1 ARG 138 HD3 0.00 0.10 -0.02 -0.04 3.22 3.26 3nwhB1 ARG 139 H 0.00 0.54 -0.07 -0.55 8.46 8.38 3nwhB1 ARG 139 HA 0.00 -0.01 0.37 -0.75 4.34 3.95 3nwhB1 ARG 139 HB2 0.00 -0.03 0.14 -0.04 1.90 1.97 3nwhB1 ARG 139 HB3 -0.00 0.22 0.20 -0.04 1.80 2.18 3nwhB1 ARG 139 HG2 -0.00 0.00 -0.19 -0.04 1.67 1.44 3nwhB1 ARG 139 HG3 -0.00 -0.06 0.05 -0.04 1.67 1.62 3nwhB1 ARG 139 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 3nwhB1 ARG 139 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.14 3nwhB1 GLU 140 H 0.00 0.41 -0.29 -0.55 8.60 8.18 3nwhB1 GLU 140 HA -0.00 0.02 0.42 -0.75 4.29 3.98 3nwhB1 GLU 140 HB2 -0.00 0.04 0.12 -0.04 2.09 2.21 3nwhB1 GLU 140 HB3 0.00 0.08 0.14 -0.04 1.99 2.17 3nwhB1 GLU 140 HG2 0.00 -0.01 -0.19 -0.04 2.34 2.10 3nwhB1 GLU 140 HG3 -0.00 -0.06 0.08 -0.04 2.34 2.31 3nwhB1 ASN 141 H 0.00 0.47 -0.18 -0.55 8.53 8.28 3nwhB1 ASN 141 HA 0.00 0.01 0.43 -0.75 4.76 4.45 3nwhB1 ASN 141 HB2 0.00 0.20 0.26 -0.04 2.88 3.29 3nwhB1 ASN 141 HB3 0.00 -0.07 0.00 -0.04 2.79 2.68 3nwhB1 ASN 141 HD21 0.00 -0.05 0.00 -0.04 7.03 6.94 3nwhB1 ASN 141 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 3nwhB1 GLN 142 H 0.00 0.47 -0.14 -0.55 8.47 8.25 3nwhB1 GLN 142 HA 0.00 0.02 0.45 -0.75 4.36 4.08 3nwhB1 GLN 142 HB2 0.00 0.15 0.15 -0.04 2.15 2.40 3nwhB1 GLN 142 HB3 0.00 -0.03 -0.02 -0.04 2.02 1.93 3nwhB1 GLN 142 HG2 0.00 0.12 0.07 -0.04 2.40 2.54 3nwhB1 GLN 142 HG3 0.00 -0.02 0.02 -0.04 2.39 2.34 3nwhB1 GLN 142 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 3nwhB1 GLN 142 HE22 0.00 0.02 -0.01 -0.04 7.69 7.66 3nwhB1 VAL 143 H -0.00 0.39 -0.20 -0.55 8.24 7.88 3nwhB1 VAL 143 HA -0.00 -0.00 0.36 -0.75 4.13 3.73 3nwhB1 VAL 143 HB -0.00 0.18 0.20 -0.04 2.12 2.45 3nwhB1 VAL 143 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 3nwhB1 VAL 143 HG23 -0.00 0.05 0.10 -0.04 0.95 1.06 3nwhB1 LEU 144 H 0.00 0.44 -0.17 -0.55 8.37 8.10 3nwhB1 LEU 144 HA -0.00 -0.01 0.32 -0.75 4.35 3.91 3nwhB1 LEU 144 HB2 0.00 0.15 0.20 -0.04 1.64 1.95 3nwhB1 LEU 144 HB3 0.00 -0.04 0.01 -0.04 1.64 1.57 3nwhB1 LEU 144 HG -0.00 0.18 0.08 -0.04 1.64 1.86 3nwhB1 LEU 144 HD13 0.00 -0.02 0.00 -0.04 0.93 0.87 3nwhB1 LEU 144 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.83 3nwhB1 SER 145 H 0.00 0.60 -0.09 -0.55 8.46 8.43 3nwhB1 SER 145 HA 0.00 0.02 0.58 -0.75 4.49 4.33 3nwhB1 SER 145 HB2 0.00 -0.06 0.06 -0.04 3.95 3.91 3nwhB1 SER 145 HB3 0.00 -0.02 0.11 -0.04 3.93 3.97 3nwhB1 VAL 146 H 0.00 0.62 -0.11 -0.55 8.24 8.19 3nwhB1 VAL 146 HA 0.00 0.03 0.61 -0.75 4.13 4.01 3nwhB1 VAL 146 HB -0.00 0.14 0.21 -0.04 2.12 2.44 3nwhB1 VAL 146 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.83 3nwhB1 VAL 146 HG23 0.00 0.03 0.02 -0.04 0.95 0.96 3nwhB1 ARG 147 H -0.00 0.69 0.03 -0.55 8.46 8.63 3nwhB1 ARG 147 HA -0.00 0.01 0.44 -0.75 4.34 4.04 3nwhB1 ARG 147 HB2 -0.00 0.16 0.14 -0.04 1.90 2.16 3nwhB1 ARG 147 HB3 -0.00 -0.05 -0.00 -0.04 1.80 1.71 3nwhB1 ARG 147 HG2 -0.00 -0.04 0.04 -0.04 1.67 1.64 3nwhB1 ARG 147 HG3 -0.00 0.01 0.04 -0.04 1.67 1.68 3nwhB1 ARG 147 HD2 -0.00 0.01 -0.09 -0.04 3.22 3.09 3nwhB1 ARG 147 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 3nwhB1 ILE 148 H 0.00 0.18 -0.80 -0.55 8.25 7.08 3nwhB1 ILE 148 HA 0.00 0.06 0.52 -0.75 4.18 4.00 3nwhB1 ILE 148 HB 0.00 0.10 0.19 -0.04 1.89 2.14 3nwhB1 ILE 148 HG12 0.00 -0.06 0.03 -0.04 1.49 1.42 3nwhB1 ILE 148 HG13 0.00 0.05 -0.03 -0.04 1.21 1.19 3nwhB1 ILE 148 HG23 0.00 -0.01 -0.12 -0.04 0.93 0.76 3nwhB1 ILE 148 HD13 0.00 -0.02 -0.04 -0.04 0.88 0.78 3nwhB1 ALA 149 H 0.00 0.32 -0.05 -0.55 8.40 8.12 3nwhB1 ALA 149 HA 0.00 0.04 0.56 -0.75 4.34 4.19 3nwhB1 ALA 149 HB3 0.00 0.02 0.15 -0.04 1.41 1.54 3nwhB1 ASP 150 H 0.00 0.17 -0.51 -0.55 8.40 7.51 3nwhB1 ASP 150 HA -0.00 0.03 0.29 -0.75 4.63 4.20 3nwhB1 ASP 150 HB2 -0.00 0.08 0.04 -0.04 2.71 2.79 3nwhB1 ASP 150 HB3 -0.00 -0.06 0.01 -0.04 2.70 2.61 3nwhB1 LYS 151 H -0.00 0.20 -0.57 -0.55 8.42 7.51 3nwhB1 LYS 151 HA -0.00 0.22 0.77 -0.75 4.32 4.56 3nwhB1 LYS 151 HB2 -0.00 0.06 0.07 -0.04 1.87 1.95 3nwhB1 LYS 151 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.74 3nwhB1 LYS 151 HG2 -0.00 0.03 -0.44 -0.04 1.46 1.01 3nwhB1 LYS 151 HG3 -0.00 0.21 -0.03 -0.04 1.46 1.60 3nwhB1 LYS 151 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 3nwhB1 LYS 151 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 3nwhB1 LYS 151 HE2 -0.00 -0.00 -0.03 -0.04 2.99 2.91 3nwhB1 LYS 151 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95