============================================================================= 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 28.900 4.873 13.261 -99.200 -91.000 HIS 12 0.900 32.441 2.411 10.436 -99.200 -91.000 TYR 25 0.840 28.627 -2.191 -0.468 -99.200 -91.000 PHE 46 1.000 31.115 1.174 3.742 -99.200 -91.000 HIS 48 0.900 24.425 -2.515 3.471 -99.200 -91.000 TYR 73 0.840 26.358 2.112 24.859 -99.200 -91.000 TYR 76 0.840 18.852 -4.471 23.669 -99.200 -91.000 TYR 92 0.840 47.956 4.851 -1.361 -99.200 -91.000 TYR 97 0.840 39.353 -2.227 0.693 -99.200 -91.000 HIS 105 0.900 22.489 -9.698 17.675 -99.200 -91.000 TYR 115 0.840 26.407 7.804 24.921 -99.200 -91.000 HIS 119 0.900 35.667 2.017 17.386 -99.200 -91.000 PHE 120 1.000 30.761 -2.026 12.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1w4oA1 LYS 1 HA 0.01 -0.01 0.13 -0.75 4.32 3.70 1w4oA1 LYS 1 HB2 0.01 -0.01 -0.01 -0.04 1.87 1.82 1w4oA1 LYS 1 HB3 0.01 -0.26 0.10 -0.04 1.79 1.60 1w4oA1 LYS 1 HG2 0.01 0.02 0.03 -0.04 1.46 1.47 1w4oA1 LYS 1 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 1w4oA1 LYS 1 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 1w4oA1 LYS 1 HD3 0.01 0.04 0.03 -0.04 1.68 1.71 1w4oA1 LYS 1 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1w4oA1 LYS 1 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 1w4oA1 GLU 2 H 0.01 0.10 -0.03 -0.55 8.60 8.14 1w4oA1 GLU 2 HA 0.02 -0.04 0.38 -0.75 4.29 3.90 1w4oA1 GLU 2 HB2 0.01 0.37 0.28 -0.04 2.09 2.71 1w4oA1 GLU 2 HB3 0.01 -0.05 -0.13 -0.04 1.99 1.79 1w4oA1 GLU 2 HG2 0.03 0.10 -0.19 -0.04 2.34 2.24 1w4oA1 GLU 2 HG3 0.02 -0.09 0.01 -0.04 2.34 2.24 1w4oA1 THR 3 H 0.02 0.11 0.15 -0.55 8.28 8.01 1w4oA1 THR 3 HA 0.02 0.16 0.52 -0.75 4.39 4.33 1w4oA1 THR 3 HB 0.02 -0.03 0.18 -0.04 4.32 4.45 1w4oA1 THR 3 HG23 0.02 0.05 0.08 -0.04 1.22 1.32 1w4oA1 ALA 4 H 0.03 0.18 0.21 -0.55 8.40 8.27 1w4oA1 ALA 4 HA 0.05 0.16 0.47 -0.75 4.34 4.28 1w4oA1 ALA 4 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 1w4oA1 ALA 5 H 0.03 0.03 -0.10 -0.55 8.40 7.82 1w4oA1 ALA 5 HA 0.06 0.36 0.48 -0.75 4.34 4.48 1w4oA1 ALA 5 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1w4oA1 ALA 6 H 0.05 -0.02 -0.31 -0.55 8.40 7.58 1w4oA1 ALA 6 HA 0.07 0.05 0.41 -0.75 4.34 4.12 1w4oA1 ALA 6 HB3 0.03 0.04 0.09 -0.04 1.41 1.53 1w4oA1 LYS 7 H 0.06 0.51 -0.24 -0.55 8.42 8.20 1w4oA1 LYS 7 HA 0.01 0.06 0.41 -0.75 4.32 4.04 1w4oA1 LYS 7 HB2 0.03 0.04 0.05 -0.04 1.87 1.95 1w4oA1 LYS 7 HB3 0.07 0.12 0.14 -0.04 1.79 2.09 1w4oA1 LYS 7 HG2 0.01 -0.01 -0.17 -0.04 1.46 1.25 1w4oA1 LYS 7 HG3 -0.01 0.01 0.03 -0.04 1.46 1.45 1w4oA1 LYS 7 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 1w4oA1 LYS 7 HD3 0.05 -0.00 0.00 -0.04 1.68 1.69 1w4oA1 LYS 7 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1w4oA1 LYS 7 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 1w4oA1 PHE 8 H 0.22 0.47 -0.22 -0.55 8.34 8.27 1w4oA1 PHE 8 HA 0.12 0.00 0.31 -0.75 4.62 4.30 1w4oA1 PHE 8 HB2 0.09 -0.02 -0.11 -0.04 3.15 3.07 1w4oA1 PHE 8 HB3 0.05 0.22 0.11 -0.04 3.06 3.40 1w4oA1 PHE 8 HD2 0.11 -0.01 -0.37 -0.04 7.28 6.96 1w4oA1 PHE 8 HE2 0.02 -0.03 -0.25 -0.04 7.38 7.09 1w4oA1 PHE 8 HZ 0.08 -0.00 -0.13 -0.04 7.32 7.22 1w4oA1 GLU 9 H 0.20 0.44 -0.22 -0.55 8.60 8.48 1w4oA1 GLU 9 HA 0.08 -0.05 0.43 -0.75 4.29 4.00 1w4oA1 GLU 9 HB2 0.08 0.15 0.20 -0.04 2.09 2.48 1w4oA1 GLU 9 HB3 0.07 -0.05 0.03 -0.04 1.99 2.00 1w4oA1 GLU 9 HG2 0.18 -0.08 0.04 -0.04 2.34 2.43 1w4oA1 GLU 9 HG3 0.22 0.17 0.06 -0.04 2.34 2.76 1w4oA1 ARG 10 H 0.00 0.52 -0.09 -0.55 8.46 8.34 1w4oA1 ARG 10 HA -0.00 0.00 0.44 -0.75 4.34 4.02 1w4oA1 ARG 10 HB2 -0.00 -0.08 0.11 -0.04 1.90 1.89 1w4oA1 ARG 10 HB3 -0.03 0.05 0.18 -0.04 1.80 1.96 1w4oA1 ARG 10 HG2 -0.04 0.10 -0.18 -0.04 1.67 1.51 1w4oA1 ARG 10 HG3 -0.01 -0.07 0.09 -0.04 1.67 1.64 1w4oA1 ARG 10 HD2 -0.01 0.07 -0.02 -0.04 3.22 3.22 1w4oA1 ARG 10 HD3 -0.01 -0.09 0.00 -0.04 3.22 3.09 1w4oA1 GLN 11 H -0.22 0.58 -0.10 -0.55 8.47 8.18 1w4oA1 GLN 11 HA -0.30 0.13 0.70 -0.75 4.36 4.14 1w4oA1 GLN 11 HB2 -0.64 0.03 0.11 -0.04 2.15 1.61 1w4oA1 GLN 11 HB3 -1.02 -0.08 0.02 -0.04 2.02 0.89 1w4oA1 GLN 11 HG2 -0.23 0.01 0.01 -0.04 2.40 2.15 1w4oA1 GLN 11 HG3 -0.17 0.05 0.02 -0.04 2.39 2.25 1w4oA1 GLN 11 HE21 0.03 -0.06 -0.02 -0.04 6.97 6.88 1w4oA1 GLN 11 HE22 -0.18 0.04 -0.09 -0.04 7.69 7.42 1w4oA1 HIS 12 H -0.43 0.52 -0.03 -0.55 8.41 7.93 1w4oA1 HIS 12 HA -0.62 0.33 1.15 -0.75 4.63 4.73 1w4oA1 HIS 12 HB2 -1.30 0.04 0.02 -0.04 3.26 1.99 1w4oA1 HIS 12 HB3 -0.57 -0.12 0.14 -0.04 3.20 2.60 1w4oA1 HIS 12 HD2 -0.58 -0.04 -0.04 -0.04 6.97 6.27 1w4oA1 HIS 12 HE1 -0.27 -0.04 0.07 -0.04 7.75 7.46 1w4oA1 MET 13 H -0.05 0.56 0.15 -0.55 8.47 8.57 1w4oA1 MET 13 HA 0.04 0.14 1.16 -0.75 4.52 5.11 1w4oA1 MET 13 HB2 0.05 0.21 0.25 -0.04 2.15 2.62 1w4oA1 MET 13 HB3 0.07 -0.13 0.07 -0.04 2.03 2.00 1w4oA1 MET 13 HG2 0.06 0.04 -0.10 -0.04 2.63 2.58 1w4oA1 MET 13 HG3 0.16 -0.08 0.02 -0.04 2.56 2.63 1w4oA1 MET 13 HE3 0.10 -0.00 -0.11 -0.04 2.10 2.04 1w4oA1 ASP 14 H 0.07 0.56 0.14 -0.55 8.40 8.62 1w4oA1 ASP 14 HA 0.07 0.07 0.53 -0.75 4.63 4.55 1w4oA1 ASP 14 HB2 0.05 0.18 -0.17 -0.04 2.71 2.73 1w4oA1 ASP 14 HB3 0.13 -0.01 -0.11 -0.04 2.70 2.68 1w4oA1 SER 15 H 0.07 0.15 0.06 -0.55 8.46 8.20 1w4oA1 SER 15 HA 0.10 0.15 0.40 -0.75 4.49 4.39 1w4oA1 SER 15 HB2 0.05 -0.01 -0.01 -0.04 3.95 3.93 1w4oA1 SER 15 HB3 0.05 -0.06 -0.04 -0.04 3.93 3.83 1w4oA1 SER 16 H 0.07 0.01 -0.44 -0.55 8.46 7.56 1w4oA1 SER 16 HA 0.02 0.08 0.38 -0.75 4.49 4.22 1w4oA1 SER 16 HB2 0.03 -0.01 -0.00 -0.04 3.95 3.93 1w4oA1 SER 16 HB3 0.01 0.01 -0.05 -0.04 3.93 3.86 1w4oA1 THR 17 H 0.05 0.18 -0.18 -0.55 8.28 7.79 1w4oA1 THR 17 HA -0.06 0.19 0.94 -0.75 4.39 4.70 1w4oA1 THR 17 HB -0.21 0.01 0.01 -0.04 4.32 4.09 1w4oA1 THR 17 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 1w4oA1 SER 18 H -0.11 0.12 0.13 -0.55 8.46 8.06 1w4oA1 SER 18 HA -0.05 0.18 0.49 -0.75 4.49 4.36 1w4oA1 SER 18 HB2 -0.04 0.01 0.08 -0.04 3.95 3.95 1w4oA1 SER 18 HB3 -0.04 0.01 0.10 -0.04 3.93 3.96 1w4oA1 ALA 19 H -0.30 0.14 -0.10 -0.55 8.40 7.59 1w4oA1 ALA 19 HA -0.45 0.13 0.35 -0.75 4.34 3.61 1w4oA1 ALA 19 HB3 -0.12 0.04 -0.14 -0.04 1.41 1.14 1w4oA1 ALA 20 H -0.31 0.18 -0.02 -0.55 8.40 7.71 1w4oA1 ALA 20 HA -0.62 0.06 0.45 -0.75 4.34 3.48 1w4oA1 ALA 20 HB3 -0.54 0.01 -0.01 -0.04 1.41 0.83 1w4oA1 SER 21 H -0.16 0.20 0.28 -0.55 8.46 8.24 1w4oA1 SER 21 HA -0.06 0.10 0.76 -0.75 4.49 4.53 1w4oA1 SER 21 HB2 -0.08 0.04 0.03 -0.04 3.95 3.91 1w4oA1 SER 21 HB3 -0.05 0.00 0.14 -0.04 3.93 3.97 1w4oA1 SER 22 H -0.01 0.13 0.09 -0.55 8.46 8.12 1w4oA1 SER 22 HA 0.01 0.01 0.44 -0.75 4.49 4.19 1w4oA1 SER 22 HB2 0.03 0.25 0.35 -0.04 3.95 4.54 1w4oA1 SER 22 HB3 0.02 -0.05 0.09 -0.04 3.93 3.95 1w4oA1 SER 23 H 0.02 0.18 0.15 -0.55 8.46 8.27 1w4oA1 SER 23 HA 0.05 0.11 0.40 -0.75 4.49 4.30 1w4oA1 SER 23 HB2 0.04 0.03 0.23 -0.04 3.95 4.21 1w4oA1 SER 23 HB3 0.03 0.05 0.19 -0.04 3.93 4.15 1w4oA1 ASN 24 H 0.05 0.10 -0.67 -0.55 8.53 7.47 1w4oA1 ASN 24 HA 0.05 0.20 0.82 -0.75 4.76 5.08 1w4oA1 ASN 24 HB2 0.02 0.02 0.10 -0.04 2.88 2.97 1w4oA1 ASN 24 HB3 0.02 0.01 -0.01 -0.04 2.79 2.78 1w4oA1 ASN 24 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 1w4oA1 ASN 24 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 1w4oA1 TYR 25 H 0.16 0.44 -0.14 -0.55 8.29 8.20 1w4oA1 TYR 25 HA -0.05 0.06 0.33 -0.75 4.56 4.15 1w4oA1 TYR 25 HB2 -0.03 0.19 0.03 -0.04 3.06 3.21 1w4oA1 TYR 25 HB3 -0.01 -0.06 0.00 -0.04 2.98 2.87 1w4oA1 TYR 25 HD2 -0.03 0.00 -0.12 -0.04 7.15 6.96 1w4oA1 TYR 25 HE2 -0.04 0.04 -0.12 -0.04 6.85 6.69 1w4oA1 CYS 26 H 0.15 0.15 -0.24 -0.55 8.50 8.01 1w4oA1 CYS 26 HA -0.22 0.08 0.31 -0.75 4.58 4.00 1w4oA1 CYS 26 HB2 0.13 0.03 -0.21 -0.04 2.97 2.88 1w4oA1 CYS 26 HB3 -0.02 0.04 -0.21 -0.04 2.97 2.74 1w4oA1 ASN 27 H 0.05 0.15 -0.24 -0.55 8.53 7.94 1w4oA1 ASN 27 HA 0.17 0.07 0.33 -0.75 4.76 4.58 1w4oA1 ASN 27 HB2 0.03 0.07 0.12 -0.04 2.88 3.05 1w4oA1 ASN 27 HB3 0.05 0.06 0.03 -0.04 2.79 2.89 1w4oA1 ASN 27 HD21 0.06 0.02 0.10 -0.04 7.03 7.16 1w4oA1 ASN 27 HD22 0.04 -0.01 0.08 -0.04 7.74 7.81 1w4oA1 GLN 28 H -0.08 0.37 -0.29 -0.55 8.47 7.92 1w4oA1 GLN 28 HA -0.07 0.08 0.52 -0.75 4.36 4.14 1w4oA1 GLN 28 HB2 -0.16 0.08 0.12 -0.04 2.15 2.15 1w4oA1 GLN 28 HB3 -0.10 -0.03 0.01 -0.04 2.02 1.86 1w4oA1 GLN 28 HG2 -0.04 -0.02 -0.02 -0.04 2.40 2.28 1w4oA1 GLN 28 HG3 -0.04 0.13 0.05 -0.04 2.39 2.49 1w4oA1 GLN 28 HE21 -0.02 -0.02 -0.03 -0.04 6.97 6.86 1w4oA1 GLN 28 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.61 1w4oA1 MET 29 H -0.39 0.69 0.10 -0.55 8.47 8.32 1w4oA1 MET 29 HA -0.35 0.02 0.40 -0.75 4.52 3.84 1w4oA1 MET 29 HB2 -0.88 0.01 0.04 -0.04 2.15 1.28 1w4oA1 MET 29 HB3 -1.12 0.05 -0.10 -0.04 2.03 0.82 1w4oA1 MET 29 HG2 -0.91 0.02 0.04 -0.04 2.63 1.73 1w4oA1 MET 29 HG3 -1.98 -0.06 -0.08 -0.04 2.56 0.40 1w4oA1 MET 29 HE3 -0.69 0.01 -0.06 -0.04 2.10 1.31 1w4oA1 MET 30 H -0.22 0.66 -0.13 -0.55 8.47 8.23 1w4oA1 MET 30 HA -0.03 0.08 0.32 -0.75 4.52 4.15 1w4oA1 MET 30 HB2 -0.27 0.11 -0.03 -0.04 2.15 1.92 1w4oA1 MET 30 HB3 -0.27 -0.04 -0.16 -0.04 2.03 1.52 1w4oA1 MET 30 HG2 -0.32 -0.03 -0.02 -0.04 2.63 2.22 1w4oA1 MET 30 HG3 -1.51 -0.05 -0.18 -0.04 2.56 0.78 1w4oA1 MET 30 HE3 -0.28 0.01 -0.14 -0.04 2.10 1.64 1w4oA1 LYS 31 H -0.06 0.34 -0.34 -0.55 8.42 7.80 1w4oA1 LYS 31 HA 0.01 -0.06 0.46 -0.75 4.32 3.98 1w4oA1 LYS 31 HB2 0.02 0.08 0.12 -0.04 1.87 2.05 1w4oA1 LYS 31 HB3 -0.03 0.10 0.16 -0.04 1.79 1.98 1w4oA1 LYS 31 HG2 -0.01 -0.01 -0.15 -0.04 1.46 1.25 1w4oA1 LYS 31 HG3 0.01 -0.05 0.03 -0.04 1.46 1.41 1w4oA1 LYS 31 HD2 0.01 0.03 0.02 -0.04 1.69 1.71 1w4oA1 LYS 31 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 1w4oA1 LYS 31 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1w4oA1 LYS 31 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 1w4oA1 SER 32 H -0.09 0.59 -0.07 -0.55 8.46 8.35 1w4oA1 SER 32 HA -0.05 -0.02 0.38 -0.75 4.49 4.05 1w4oA1 SER 32 HB2 -0.11 0.07 0.12 -0.04 3.95 3.99 1w4oA1 SER 32 HB3 -0.15 0.08 0.15 -0.04 3.93 3.98 1w4oA1 ARG 33 H -0.05 0.51 -0.28 -0.55 8.46 8.08 1w4oA1 ARG 33 HA -0.02 0.10 0.67 -0.75 4.34 4.33 1w4oA1 ARG 33 HB2 0.06 -0.01 0.07 -0.04 1.90 1.97 1w4oA1 ARG 33 HB3 0.01 0.07 0.16 -0.04 1.80 2.00 1w4oA1 ARG 33 HG2 -0.08 -0.03 0.02 -0.04 1.67 1.55 1w4oA1 ARG 33 HG3 0.19 0.08 0.05 -0.04 1.67 1.96 1w4oA1 ARG 33 HD2 0.01 0.06 0.13 -0.04 3.22 3.38 1w4oA1 ARG 33 HD3 -0.03 -0.03 -0.10 -0.04 3.22 3.02 1w4oA1 ASN 34 H -0.01 0.47 -0.61 -0.55 8.53 7.83 1w4oA1 ASN 34 HA 0.01 0.01 0.36 -0.75 4.76 4.39 1w4oA1 ASN 34 HB2 -0.01 0.18 -0.20 -0.04 2.88 2.81 1w4oA1 ASN 34 HB3 0.00 -0.11 0.26 -0.04 2.79 2.90 1w4oA1 ASN 34 HD21 -0.00 -0.04 -0.00 -0.04 7.03 6.94 1w4oA1 ASN 34 HD22 -0.01 0.02 -0.13 -0.04 7.74 7.59 1w4oA1 LEU 35 H -0.01 0.68 -0.02 -0.55 8.37 8.47 1w4oA1 LEU 35 HA -0.01 0.15 0.77 -0.75 4.35 4.51 1w4oA1 LEU 35 HB2 -0.05 0.04 0.07 -0.04 1.64 1.66 1w4oA1 LEU 35 HB3 -0.05 -0.09 0.16 -0.04 1.64 1.62 1w4oA1 LEU 35 HG -0.03 0.05 -0.18 -0.04 1.64 1.45 1w4oA1 LEU 35 HD13 -0.16 -0.01 0.01 -0.04 0.93 0.73 1w4oA1 LEU 35 HD23 -0.09 0.01 -0.11 -0.04 0.89 0.65 1w4oA1 THR 36 H 0.05 0.06 -0.20 -0.55 8.28 7.64 1w4oA1 THR 36 HA 0.12 0.54 1.05 -0.75 4.39 5.35 1w4oA1 THR 36 HB 0.19 -0.04 0.10 -0.04 4.32 4.53 1w4oA1 THR 36 HG23 0.21 -0.01 -0.33 -0.04 1.22 1.05 1w4oA1 LYS 37 H 0.06 0.15 -0.10 -0.55 8.42 7.99 1w4oA1 LYS 37 HA 0.14 0.17 0.62 -0.75 4.32 4.50 1w4oA1 LYS 37 HB2 0.04 0.03 0.12 -0.04 1.87 2.02 1w4oA1 LYS 37 HB3 0.05 0.03 -0.03 -0.04 1.79 1.80 1w4oA1 LYS 37 HG2 0.03 0.02 0.04 -0.04 1.46 1.50 1w4oA1 LYS 37 HG3 0.05 0.00 0.06 -0.04 1.46 1.53 1w4oA1 LYS 37 HD2 0.06 0.00 -0.17 -0.04 1.69 1.54 1w4oA1 LYS 37 HD3 0.03 0.02 0.00 -0.04 1.68 1.69 1w4oA1 LYS 37 HE2 0.02 -0.00 0.02 -0.04 2.99 2.98 1w4oA1 LYS 37 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 1w4oA1 ASP 38 H 0.03 0.07 -0.03 -0.55 8.40 7.93 1w4oA1 ASP 38 HA 0.03 0.16 0.70 -0.75 4.63 4.76 1w4oA1 ASP 38 HB2 -0.03 -0.01 0.03 -0.04 2.71 2.66 1w4oA1 ASP 38 HB3 -0.05 -0.00 -0.02 -0.04 2.70 2.58 1w4oA1 ARG 39 H -0.06 0.18 -0.16 -0.55 8.46 7.87 1w4oA1 ARG 39 HA -1.11 0.09 0.26 -0.75 4.34 2.83 1w4oA1 ARG 39 HB2 -0.27 -0.06 0.10 -0.04 1.90 1.63 1w4oA1 ARG 39 HB3 -0.30 0.15 -0.19 -0.04 1.80 1.42 1w4oA1 ARG 39 HG2 -0.09 -0.07 -0.30 -0.04 1.67 1.17 1w4oA1 ARG 39 HG3 -0.07 0.04 -0.67 -0.04 1.67 0.93 1w4oA1 ARG 39 HD2 -0.07 0.04 -0.07 -0.04 3.22 3.08 1w4oA1 ARG 39 HD3 -0.08 -0.02 -0.09 -0.04 3.22 2.98 1w4oA1 CYS 40 H -0.08 0.15 0.05 -0.55 8.50 8.07 1w4oA1 CYS 40 HA 0.16 0.17 0.81 -0.75 4.58 4.97 1w4oA1 CYS 40 HB2 0.01 0.00 0.07 -0.04 2.97 3.00 1w4oA1 CYS 40 HB3 0.02 0.07 -0.11 -0.04 2.97 2.91 1w4oA1 LYS 41 H 0.14 0.48 0.19 -0.55 8.42 8.67 1w4oA1 LYS 41 HA 0.04 0.03 0.47 -0.75 4.32 4.11 1w4oA1 LYS 41 HB2 0.02 0.10 0.17 -0.04 1.87 2.12 1w4oA1 LYS 41 HB3 0.03 -0.04 0.09 -0.04 1.79 1.82 1w4oA1 LYS 41 HG2 0.02 0.02 -0.17 -0.04 1.46 1.29 1w4oA1 LYS 41 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 1w4oA1 LYS 41 HD2 -0.05 -0.01 0.04 -0.04 1.69 1.63 1w4oA1 LYS 41 HD3 -0.10 -0.01 -0.01 -0.04 1.68 1.52 1w4oA1 LYS 41 HE2 0.00 0.14 0.10 -0.04 2.99 3.19 1w4oA1 LYS 41 HE3 0.01 -0.05 0.05 -0.04 2.99 2.95 1w4oA1 PRO 42 HA 0.07 0.00 0.42 -0.51 4.44 4.42 1w4oA1 PRO 42 HB2 0.04 -0.05 0.18 -0.04 2.28 2.41 1w4oA1 PRO 42 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 1w4oA1 PRO 42 HG2 0.02 -0.00 0.13 -0.04 2.03 2.13 1w4oA1 PRO 42 HG3 0.02 0.07 0.15 -0.04 2.03 2.23 1w4oA1 PRO 42 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 1w4oA1 PRO 42 HD3 0.03 0.23 0.37 -0.04 3.65 4.24 1w4oA1 VAL 43 H 0.06 0.19 0.05 -0.55 8.24 7.98 1w4oA1 VAL 43 HA 0.08 0.40 1.10 -0.75 4.13 4.96 1w4oA1 VAL 43 HB 0.04 -0.03 0.06 -0.04 2.12 2.16 1w4oA1 VAL 43 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 1w4oA1 VAL 43 HG23 0.05 -0.02 -0.13 -0.04 0.95 0.81 1w4oA1 ASN 44 H -0.04 0.48 0.31 -0.55 8.53 8.74 1w4oA1 ASN 44 HA -0.12 0.07 0.62 -0.75 4.76 4.57 1w4oA1 ASN 44 HB2 -0.16 0.07 -0.22 -0.04 2.88 2.53 1w4oA1 ASN 44 HB3 -0.26 -0.06 -0.04 -0.04 2.79 2.39 1w4oA1 ASN 44 HD21 -1.40 0.69 0.02 -0.04 7.03 6.30 1w4oA1 ASN 44 HD22 -1.06 -0.20 -0.24 -0.04 7.74 6.20 1w4oA1 THR 45 H -0.37 0.20 0.15 -0.55 8.28 7.71 1w4oA1 THR 45 HA -0.28 0.29 1.14 -0.75 4.39 4.78 1w4oA1 THR 45 HB -1.65 -0.02 0.01 -0.04 4.32 2.62 1w4oA1 THR 45 HG23 -0.41 0.00 -0.26 -0.04 1.22 0.51 1w4oA1 PHE 46 H -0.06 0.51 0.34 -0.55 8.34 8.57 1w4oA1 PHE 46 HA -0.18 0.28 0.80 -0.75 4.62 4.77 1w4oA1 PHE 46 HB2 -0.02 -0.10 0.05 -0.04 3.15 3.05 1w4oA1 PHE 46 HB3 -0.11 -0.01 -0.20 -0.04 3.06 2.70 1w4oA1 PHE 46 HD2 -0.03 -0.03 -0.29 -0.04 7.28 6.89 1w4oA1 PHE 46 HE2 -0.19 0.04 -0.19 -0.04 7.38 6.99 1w4oA1 PHE 46 HZ -0.21 0.01 -0.21 -0.04 7.32 6.87 1w4oA1 VAL 47 H -0.05 0.78 0.30 -0.55 8.24 8.72 1w4oA1 VAL 47 HA -0.15 0.16 1.04 -0.75 4.13 4.43 1w4oA1 VAL 47 HB 0.04 0.00 0.18 -0.04 2.12 2.30 1w4oA1 VAL 47 HG13 0.07 -0.03 -0.17 -0.04 0.97 0.79 1w4oA1 VAL 47 HG23 0.07 0.02 -0.14 -0.04 0.95 0.85 1w4oA1 HIS 48 H -0.10 0.81 0.26 -0.55 8.41 8.84 1w4oA1 HIS 48 HA 0.04 0.29 0.65 -0.75 4.63 4.85 1w4oA1 HIS 48 HB2 -0.01 -0.03 0.17 -0.04 3.26 3.36 1w4oA1 HIS 48 HB3 -0.01 0.29 0.16 -0.04 3.20 3.60 1w4oA1 HIS 48 HD2 -0.06 -0.02 -0.40 -0.04 6.97 6.44 1w4oA1 HIS 48 HE1 -0.10 -0.04 -0.21 -0.04 7.75 7.36 1w4oA1 GLU 49 H 0.08 0.40 -0.16 -0.55 8.60 8.37 1w4oA1 GLU 49 HA 0.07 0.15 0.71 -0.75 4.29 4.46 1w4oA1 GLU 49 HB2 0.07 0.01 -0.12 -0.04 2.09 2.02 1w4oA1 GLU 49 HB3 0.06 -0.11 0.09 -0.04 1.99 1.99 1w4oA1 GLU 49 HG2 0.07 0.01 -0.48 -0.04 2.34 1.89 1w4oA1 GLU 49 HG3 0.06 -0.00 -0.09 -0.04 2.34 2.26 1w4oA1 SER 50 H 0.05 0.12 0.15 -0.55 8.46 8.23 1w4oA1 SER 50 HA 0.05 0.15 0.49 -0.75 4.49 4.43 1w4oA1 SER 50 HB2 0.04 -0.00 0.17 -0.04 3.95 4.12 1w4oA1 SER 50 HB3 0.04 0.14 0.16 -0.04 3.93 4.23 1w4oA1 LEU 51 H 0.05 0.19 0.21 -0.55 8.37 8.27 1w4oA1 LEU 51 HA 0.08 0.16 0.47 -0.75 4.35 4.31 1w4oA1 LEU 51 HB2 0.06 0.07 0.15 -0.04 1.64 1.87 1w4oA1 LEU 51 HB3 0.04 -0.03 0.13 -0.04 1.64 1.75 1w4oA1 LEU 51 HG 0.04 -0.01 -0.17 -0.04 1.64 1.46 1w4oA1 LEU 51 HD13 0.10 0.01 0.06 -0.04 0.93 1.06 1w4oA1 LEU 51 HD23 0.05 0.02 -0.01 -0.04 0.89 0.91 1w4oA1 ALA 52 H 0.04 0.07 -0.10 -0.55 8.40 7.86 1w4oA1 ALA 52 HA 0.02 0.14 0.41 -0.75 4.34 4.16 1w4oA1 ALA 52 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1w4oA1 ASP 53 H 0.04 0.01 -0.35 -0.55 8.40 7.55 1w4oA1 ASP 53 HA 0.03 0.09 0.35 -0.75 4.63 4.35 1w4oA1 ASP 53 HB2 0.05 0.03 0.08 -0.04 2.71 2.83 1w4oA1 ASP 53 HB3 0.05 0.06 -0.07 -0.04 2.70 2.70 1w4oA1 VAL 54 H 0.06 0.38 -0.25 -0.55 8.24 7.88 1w4oA1 VAL 54 HA 0.05 0.06 0.43 -0.75 4.13 3.92 1w4oA1 VAL 54 HB 0.13 0.05 0.07 -0.04 2.12 2.32 1w4oA1 VAL 54 HG13 0.22 0.00 -0.12 -0.04 0.97 1.04 1w4oA1 VAL 54 HG23 0.11 0.05 -0.08 -0.04 0.95 0.98 1w4oA1 GLN 55 H 0.02 0.59 -0.10 -0.55 8.47 8.42 1w4oA1 GLN 55 HA -0.09 0.03 0.42 -0.75 4.36 3.96 1w4oA1 GLN 55 HB2 -0.00 0.03 0.16 -0.04 2.15 2.30 1w4oA1 GLN 55 HB3 -0.04 -0.00 0.03 -0.04 2.02 1.97 1w4oA1 GLN 55 HG2 -0.05 -0.02 0.07 -0.04 2.40 2.35 1w4oA1 GLN 55 HG3 0.01 0.08 0.10 -0.04 2.39 2.54 1w4oA1 GLN 55 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 1w4oA1 GLN 55 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 1w4oA1 ALA 56 H -0.00 0.41 -0.43 -0.55 8.40 7.83 1w4oA1 ALA 56 HA -0.02 0.03 0.35 -0.75 4.34 3.95 1w4oA1 ALA 56 HB3 0.02 0.04 0.07 -0.04 1.41 1.49 1w4oA1 VAL 57 H -0.04 0.46 -0.58 -0.55 8.24 7.54 1w4oA1 VAL 57 HA -0.06 -0.03 0.35 -0.75 4.13 3.64 1w4oA1 VAL 57 HB -0.06 0.18 0.02 -0.04 2.12 2.22 1w4oA1 VAL 57 HG13 -0.04 -0.03 -0.26 -0.04 0.97 0.60 1w4oA1 VAL 57 HG23 -0.00 -0.00 0.06 -0.04 0.95 0.97 1w4oA1 CYS 58 H -0.15 0.48 -0.40 -0.55 8.50 7.88 1w4oA1 CYS 58 HA -0.59 0.04 0.20 -0.75 4.58 3.47 1w4oA1 CYS 58 HB2 -0.18 0.17 0.01 -0.04 2.97 2.94 1w4oA1 CYS 58 HB3 -0.34 -0.06 -0.07 -0.04 2.97 2.45 1w4oA1 SER 59 H -0.11 0.37 -0.66 -0.55 8.46 7.52 1w4oA1 SER 59 HA -0.08 0.18 0.83 -0.75 4.49 4.66 1w4oA1 SER 59 HB2 0.01 -0.06 0.15 -0.04 3.95 4.01 1w4oA1 SER 59 HB3 -0.02 -0.05 -0.05 -0.04 3.93 3.77 1w4oA1 GLN 60 H -0.06 0.46 -0.31 -0.55 8.47 8.02 1w4oA1 GLN 60 HA 0.10 0.13 0.79 -0.75 4.36 4.63 1w4oA1 GLN 60 HB2 -0.21 0.15 0.13 -0.04 2.15 2.18 1w4oA1 GLN 60 HB3 -0.97 -0.13 0.27 -0.04 2.02 1.15 1w4oA1 GLN 60 HG2 0.21 -0.01 -0.02 -0.04 2.40 2.54 1w4oA1 GLN 60 HG3 0.01 0.15 -0.16 -0.04 2.39 2.35 1w4oA1 GLN 60 HE21 0.06 -0.04 -0.11 -0.04 6.97 6.83 1w4oA1 GLN 60 HE22 0.06 0.12 -0.23 -0.04 7.69 7.59 1w4oA1 LYS 61 H -0.73 0.28 0.17 -0.55 8.42 7.59 1w4oA1 LYS 61 HA 0.03 0.04 0.47 -0.75 4.32 4.11 1w4oA1 LYS 61 HB2 -0.16 -0.03 0.10 -0.04 1.87 1.74 1w4oA1 LYS 61 HB3 -0.20 0.01 0.19 -0.04 1.79 1.75 1w4oA1 LYS 61 HG2 -0.05 0.06 -0.37 -0.04 1.46 1.06 1w4oA1 LYS 61 HG3 0.04 0.00 -0.03 -0.04 1.46 1.44 1w4oA1 LYS 61 HD2 0.06 -0.01 -0.03 -0.04 1.69 1.66 1w4oA1 LYS 61 HD3 -0.06 -0.03 -0.07 -0.04 1.68 1.47 1w4oA1 LYS 61 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.86 1w4oA1 LYS 61 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1w4oA1 ASN 62 H 0.04 0.12 0.25 -0.55 8.53 8.40 1w4oA1 ASN 62 HA -0.52 0.24 0.59 -0.75 4.76 4.31 1w4oA1 ASN 62 HB2 0.05 0.03 0.16 -0.04 2.88 3.08 1w4oA1 ASN 62 HB3 -0.05 -0.10 0.17 -0.04 2.79 2.77 1w4oA1 ASN 62 HD21 -0.07 0.03 0.03 -0.04 7.03 6.98 1w4oA1 ASN 62 HD22 -0.03 -0.09 0.01 -0.04 7.74 7.59 1w4oA1 VAL 63 H -0.35 0.81 0.31 -0.55 8.24 8.47 1w4oA1 VAL 63 HA -0.10 0.10 0.75 -0.75 4.13 4.12 1w4oA1 VAL 63 HB -0.09 -0.04 -0.02 -0.04 2.12 1.94 1w4oA1 VAL 63 HG13 -0.09 0.03 -0.34 -0.04 0.97 0.53 1w4oA1 VAL 63 HG23 -0.14 0.01 -0.40 -0.04 0.95 0.38 1w4oA1 ALA 64 H -0.07 0.09 0.08 -0.55 8.40 7.95 1w4oA1 ALA 64 HA -0.08 0.08 0.51 -0.75 4.34 4.10 1w4oA1 ALA 64 HB3 -0.04 0.01 0.04 -0.04 1.41 1.37 1w4oA1 CYS 65 H -0.05 0.67 0.21 -0.55 8.50 8.78 1w4oA1 CYS 65 HA -0.03 0.12 0.47 -0.75 4.58 4.38 1w4oA1 CYS 65 HB2 -0.02 -0.12 0.01 -0.04 2.97 2.80 1w4oA1 CYS 65 HB3 0.01 -0.08 0.02 -0.04 2.97 2.87 1w4oA1 LYS 66 H 0.02 0.16 0.08 -0.55 8.42 8.12 1w4oA1 LYS 66 HA -0.00 0.14 0.33 -0.75 4.32 4.03 1w4oA1 LYS 66 HB2 0.04 -0.02 0.10 -0.04 1.87 1.94 1w4oA1 LYS 66 HB3 0.02 0.04 0.01 -0.04 1.79 1.82 1w4oA1 LYS 66 HG2 0.00 0.02 -0.00 -0.04 1.46 1.44 1w4oA1 LYS 66 HG3 0.00 -0.04 -0.01 -0.04 1.46 1.37 1w4oA1 LYS 66 HD2 0.04 0.15 0.04 -0.04 1.69 1.88 1w4oA1 LYS 66 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 1w4oA1 LYS 66 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.92 1w4oA1 LYS 66 HE3 0.00 -0.03 -0.05 -0.04 2.99 2.88 1w4oA1 ASN 67 H -0.01 -0.00 -0.25 -0.55 8.53 7.73 1w4oA1 ASN 67 HA -0.01 0.22 0.58 -0.75 4.76 4.79 1w4oA1 ASN 67 HB2 -0.03 0.05 0.13 -0.04 2.88 2.99 1w4oA1 ASN 67 HB3 -0.03 0.03 0.04 -0.04 2.79 2.79 1w4oA1 ASN 67 HD21 -0.09 -0.01 -0.04 -0.04 7.03 6.84 1w4oA1 ASN 67 HD22 -0.09 0.07 -0.02 -0.04 7.74 7.66 1w4oA1 GLY 68 H -0.02 0.43 -0.55 -0.55 8.43 7.75 1w4oA1 GLY 68 HA2 -0.02 0.07 0.25 -0.51 4.01 3.80 1w4oA1 GLY 68 HA3 -0.02 0.17 0.72 -0.51 4.01 4.37 1w4oA1 GLN 69 H -0.03 -0.04 -0.29 -0.55 8.47 7.57 1w4oA1 GLN 69 HA -0.02 0.15 0.48 -0.75 4.36 4.21 1w4oA1 GLN 69 HB2 -0.03 -0.07 0.01 -0.04 2.15 2.03 1w4oA1 GLN 69 HB3 -0.01 -0.06 0.07 -0.04 2.02 1.97 1w4oA1 GLN 69 HG2 -0.01 0.05 -0.00 -0.04 2.40 2.40 1w4oA1 GLN 69 HG3 -0.02 0.05 -0.10 -0.04 2.39 2.27 1w4oA1 GLN 69 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.92 1w4oA1 GLN 69 HE22 -0.01 0.01 -0.00 -0.04 7.69 7.65 1w4oA1 THR 70 H -0.01 0.15 0.16 -0.55 8.28 8.03 1w4oA1 THR 70 HA -0.06 0.20 0.86 -0.75 4.39 4.63 1w4oA1 THR 70 HB -0.04 0.05 0.14 -0.04 4.32 4.42 1w4oA1 THR 70 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.15 1w4oA1 ASN 71 H -0.01 -0.01 -0.16 -0.55 8.53 7.79 1w4oA1 ASN 71 HA -0.00 0.31 0.83 -0.75 4.76 5.14 1w4oA1 ASN 71 HB2 0.24 0.20 0.30 -0.04 2.88 3.57 1w4oA1 ASN 71 HB3 0.13 -0.04 0.09 -0.04 2.79 2.92 1w4oA1 ASN 71 HD21 0.02 -0.08 -0.06 -0.04 7.03 6.87 1w4oA1 ASN 71 HD22 0.05 0.57 0.13 -0.04 7.74 8.45 1w4oA1 CYS 72 H -0.25 0.33 -0.33 -0.55 8.50 7.71 1w4oA1 CYS 72 HA -0.05 0.27 1.01 -0.75 4.58 5.06 1w4oA1 CYS 72 HB2 -0.13 0.19 -0.30 -0.04 2.97 2.69 1w4oA1 CYS 72 HB3 -0.12 -0.02 -0.25 -0.04 2.97 2.54 1w4oA1 TYR 73 H 0.01 0.53 0.30 -0.55 8.29 8.57 1w4oA1 TYR 73 HA -0.09 0.36 0.88 -0.75 4.56 4.96 1w4oA1 TYR 73 HB2 -0.11 -0.12 -0.15 -0.04 3.06 2.64 1w4oA1 TYR 73 HB3 -0.11 0.07 -0.23 -0.04 2.98 2.68 1w4oA1 TYR 73 HD2 -0.06 0.04 -0.37 -0.04 7.15 6.73 1w4oA1 TYR 73 HE2 0.06 -0.02 -0.11 -0.04 6.85 6.74 1w4oA1 GLN 74 H -0.09 0.74 0.25 -0.55 8.47 8.81 1w4oA1 GLN 74 HA -0.08 0.32 1.02 -0.75 4.36 4.86 1w4oA1 GLN 74 HB2 -0.10 -0.06 -0.08 -0.04 2.15 1.88 1w4oA1 GLN 74 HB3 -0.13 -0.02 0.06 -0.04 2.02 1.90 1w4oA1 GLN 74 HG2 -0.12 0.21 -0.22 -0.04 2.40 2.23 1w4oA1 GLN 74 HG3 -0.05 -0.03 -0.15 -0.04 2.39 2.12 1w4oA1 GLN 74 HE21 -0.17 -0.05 -0.06 -0.04 6.97 6.65 1w4oA1 GLN 74 HE22 -0.31 0.11 -0.09 -0.04 7.69 7.36 1w4oA1 SER 75 H -0.03 0.50 0.31 -0.55 8.46 8.69 1w4oA1 SER 75 HA -0.12 -0.01 0.54 -0.75 4.49 4.16 1w4oA1 SER 75 HB2 0.06 -0.03 0.12 -0.04 3.95 4.05 1w4oA1 SER 75 HB3 0.02 0.00 0.18 -0.04 3.93 4.09 1w4oA1 TYR 76 H -0.05 0.09 0.23 -0.55 8.29 8.01 1w4oA1 TYR 76 HA 0.02 0.11 0.51 -0.75 4.56 4.44 1w4oA1 TYR 76 HB2 0.05 -0.05 0.14 -0.04 3.06 3.16 1w4oA1 TYR 76 HB3 0.04 0.00 0.04 -0.04 2.98 3.03 1w4oA1 TYR 76 HD2 0.01 0.01 0.06 -0.04 7.15 7.19 1w4oA1 TYR 76 HE2 0.01 0.06 0.03 -0.04 6.85 6.92 1w4oA1 SER 77 H 0.18 -0.00 -0.05 -0.55 8.46 8.05 1w4oA1 SER 77 HA 0.17 0.16 0.76 -0.75 4.49 4.82 1w4oA1 SER 77 HB2 0.08 -0.03 0.01 -0.04 3.95 3.97 1w4oA1 SER 77 HB3 0.06 0.08 0.07 -0.04 3.93 4.10 1w4oA1 THR 78 H -0.07 0.08 0.08 -0.55 8.28 7.82 1w4oA1 THR 78 HA -0.39 0.10 0.17 -0.75 4.39 3.51 1w4oA1 THR 78 HB -0.19 -0.01 -0.32 -0.04 4.32 3.76 1w4oA1 THR 78 HG23 -0.48 0.01 -0.07 -0.04 1.22 0.64 1w4oA1 MET 79 H -0.05 0.74 0.24 -0.55 8.47 8.86 1w4oA1 MET 79 HA 0.02 0.15 0.85 -0.75 4.52 4.79 1w4oA1 MET 79 HB2 0.05 0.03 0.01 -0.04 2.15 2.19 1w4oA1 MET 79 HB3 0.05 0.01 -0.04 -0.04 2.03 2.01 1w4oA1 MET 79 HG2 0.04 0.02 -0.14 -0.04 2.63 2.51 1w4oA1 MET 79 HG3 0.04 0.08 -0.38 -0.04 2.56 2.25 1w4oA1 MET 79 HE3 0.05 0.00 -0.17 -0.04 2.10 1.94 1w4oA1 SER 80 H 0.05 0.19 0.15 -0.55 8.46 8.30 1w4oA1 SER 80 HA 0.05 0.14 0.82 -0.75 4.49 4.75 1w4oA1 SER 80 HB2 0.04 -0.07 0.19 -0.04 3.95 4.07 1w4oA1 SER 80 HB3 0.10 0.12 0.32 -0.04 3.93 4.43 1w4oA1 ILE 81 H 0.06 0.68 0.53 -0.55 8.25 8.96 1w4oA1 ILE 81 HA -0.12 0.20 1.08 -0.75 4.18 4.59 1w4oA1 ILE 81 HB -0.06 0.03 0.02 -0.04 1.89 1.83 1w4oA1 ILE 81 HG12 0.03 0.08 -0.02 -0.04 1.49 1.53 1w4oA1 ILE 81 HG13 0.02 -0.05 -0.32 -0.04 1.21 0.82 1w4oA1 ILE 81 HG23 0.05 -0.00 -0.33 -0.04 0.93 0.60 1w4oA1 ILE 81 HD13 0.07 -0.01 -0.20 -0.04 0.88 0.69 1w4oA1 THR 82 H -0.08 0.61 0.32 -0.55 8.28 8.58 1w4oA1 THR 82 HA 0.04 0.28 1.08 -0.75 4.39 5.04 1w4oA1 THR 82 HB 0.21 -0.01 0.09 -0.04 4.32 4.57 1w4oA1 THR 82 HG23 0.08 -0.00 -0.22 -0.04 1.22 1.03 1w4oA1 ASP 83 H 0.04 0.71 0.34 -0.55 8.40 8.94 1w4oA1 ASP 83 HA -0.03 0.16 0.87 -0.75 4.63 4.87 1w4oA1 ASP 83 HB2 0.03 -0.01 0.14 -0.04 2.71 2.82 1w4oA1 ASP 83 HB3 0.02 0.02 -0.06 -0.04 2.70 2.65 1w4oA1 CYS 84 H 0.00 0.58 0.32 -0.55 8.50 8.85 1w4oA1 CYS 84 HA 0.12 0.23 0.98 -0.75 4.58 5.17 1w4oA1 CYS 84 HB2 -0.06 0.13 0.20 -0.04 2.97 3.19 1w4oA1 CYS 84 HB3 -0.14 -0.03 -0.08 -0.04 2.97 2.67 1w4oA1 ARG 85 H 0.18 0.44 0.25 -0.55 8.46 8.77 1w4oA1 ARG 85 HA 0.17 0.37 1.16 -0.75 4.34 5.28 1w4oA1 ARG 85 HB2 0.07 -0.05 -0.07 -0.04 1.90 1.81 1w4oA1 ARG 85 HB3 0.08 -0.09 0.10 -0.04 1.80 1.85 1w4oA1 ARG 85 HG2 0.05 0.22 -0.05 -0.04 1.67 1.85 1w4oA1 ARG 85 HG3 0.05 -0.03 0.02 -0.04 1.67 1.66 1w4oA1 ARG 85 HD2 0.03 -0.00 -0.04 -0.04 3.22 3.17 1w4oA1 ARG 85 HD3 0.04 -0.06 -0.05 -0.04 3.22 3.11 1w4oA1 GLU 86 H 0.10 0.64 0.32 -0.55 8.60 9.11 1w4oA1 GLU 86 HA -0.48 0.12 0.66 -0.75 4.29 3.84 1w4oA1 GLU 86 HB2 -0.44 0.02 0.05 -0.04 2.09 1.68 1w4oA1 GLU 86 HB3 -0.08 -0.02 0.21 -0.04 1.99 2.07 1w4oA1 GLU 86 HG2 -0.11 0.09 -0.18 -0.04 2.34 2.10 1w4oA1 GLU 86 HG3 -0.26 -0.05 0.08 -0.04 2.34 2.07 1w4oA1 THR 87 H -0.17 0.41 0.27 -0.55 8.28 8.24 1w4oA1 THR 87 HA -0.03 0.13 0.52 -0.75 4.39 4.26 1w4oA1 THR 87 HB -0.02 -0.13 0.14 -0.04 4.32 4.27 1w4oA1 THR 87 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.05 1w4oA1 GLY 88 H -0.02 0.09 0.17 -0.55 8.43 8.12 1w4oA1 GLY 88 HA2 -0.02 0.20 0.51 -0.51 4.01 4.19 1w4oA1 GLY 88 HA3 -0.01 0.01 0.34 -0.51 4.01 3.84 1w4oA1 SER 89 H -0.02 0.00 -0.01 -0.55 8.46 7.89 1w4oA1 SER 89 HA -0.01 0.13 0.39 -0.75 4.49 4.24 1w4oA1 SER 89 HB2 -0.01 0.04 0.08 -0.04 3.95 4.02 1w4oA1 SER 89 HB3 -0.01 -0.03 0.08 -0.04 3.93 3.92 1w4oA1 SER 90 H -0.05 -0.01 -0.88 -0.55 8.46 6.97 1w4oA1 SER 90 HA -0.05 0.04 0.38 -0.75 4.49 4.10 1w4oA1 SER 90 HB2 -0.15 -0.09 0.16 -0.04 3.95 3.83 1w4oA1 SER 90 HB3 -0.11 0.33 0.06 -0.04 3.93 4.17 1w4oA1 LYS 91 H -0.02 0.35 0.07 -0.55 8.42 8.27 1w4oA1 LYS 91 HA 0.02 0.09 0.76 -0.75 4.32 4.44 1w4oA1 LYS 91 HB2 -0.00 -0.04 0.08 -0.04 1.87 1.87 1w4oA1 LYS 91 HB3 0.02 0.04 -0.02 -0.04 1.79 1.78 1w4oA1 LYS 91 HG2 -0.01 0.19 -0.59 -0.04 1.46 1.02 1w4oA1 LYS 91 HG3 -0.00 -0.09 -0.07 -0.04 1.46 1.26 1w4oA1 LYS 91 HD2 0.01 -0.08 0.02 -0.04 1.69 1.60 1w4oA1 LYS 91 HD3 0.01 0.15 0.16 -0.04 1.68 1.96 1w4oA1 LYS 91 HE2 -0.01 0.13 -0.07 -0.04 2.99 3.01 1w4oA1 LYS 91 HE3 0.00 -0.10 -0.03 -0.04 2.99 2.82 1w4oA1 TYR 92 H 0.15 0.13 -0.01 -0.55 8.29 8.01 1w4oA1 TYR 92 HA -0.01 -0.02 0.14 -0.75 4.56 3.92 1w4oA1 TYR 92 HB2 -0.01 -0.06 0.05 -0.04 3.06 3.01 1w4oA1 TYR 92 HB3 -0.01 0.02 0.05 -0.04 2.98 3.00 1w4oA1 TYR 92 HD2 0.01 -0.04 -0.15 -0.04 7.15 6.92 1w4oA1 TYR 92 HE2 0.01 0.12 -0.20 -0.04 6.85 6.74 1w4oA1 PRO 93 HA -0.62 0.05 0.29 -0.51 4.44 3.65 1w4oA1 PRO 93 HB2 -0.30 0.03 0.07 -0.04 2.28 2.04 1w4oA1 PRO 93 HB3 -0.87 0.06 0.08 -0.04 2.02 1.25 1w4oA1 PRO 93 HG2 -0.18 0.02 -0.00 -0.04 2.03 1.82 1w4oA1 PRO 93 HG3 -0.23 0.02 0.06 -0.04 2.03 1.83 1w4oA1 PRO 93 HD2 -0.16 0.12 0.41 -0.04 3.68 4.00 1w4oA1 PRO 93 HD3 -0.35 0.08 0.10 -0.04 3.65 3.44 1w4oA1 ASN 94 H -0.08 0.41 -0.04 -0.55 8.53 8.27 1w4oA1 ASN 94 HA -0.02 0.10 0.56 -0.75 4.76 4.64 1w4oA1 ASN 94 HB2 -0.03 0.12 0.20 -0.04 2.88 3.13 1w4oA1 ASN 94 HB3 -0.02 -0.05 0.10 -0.04 2.79 2.78 1w4oA1 ASN 94 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.93 1w4oA1 ASN 94 HD22 -0.02 -0.02 0.00 -0.04 7.74 7.66 1w4oA1 CYS 95 H 0.05 0.52 -0.16 -0.55 8.50 8.36 1w4oA1 CYS 95 HA -0.04 -0.05 0.24 -0.75 4.58 3.97 1w4oA1 CYS 95 HB2 0.21 0.02 0.01 -0.04 2.97 3.17 1w4oA1 CYS 95 HB3 0.03 0.01 -0.12 -0.04 2.97 2.84 1w4oA1 ALA 96 H -0.21 0.14 0.17 -0.55 8.40 7.95 1w4oA1 ALA 96 HA 0.02 0.17 0.88 -0.75 4.34 4.66 1w4oA1 ALA 96 HB3 -0.04 0.00 -0.02 -0.04 1.41 1.30 1w4oA1 TYR 97 H 0.16 0.18 0.11 -0.55 8.29 8.19 1w4oA1 TYR 97 HA 0.03 0.26 1.00 -0.75 4.56 5.09 1w4oA1 TYR 97 HB2 0.03 -0.16 -0.28 -0.04 3.06 2.62 1w4oA1 TYR 97 HB3 0.05 0.03 -0.23 -0.04 2.98 2.79 1w4oA1 TYR 97 HD2 0.02 -0.06 -0.55 -0.04 7.15 6.52 1w4oA1 TYR 97 HE2 0.02 0.22 -0.21 -0.04 6.85 6.84 1w4oA1 LYS 98 H 0.15 0.85 0.32 -0.55 8.42 9.18 1w4oA1 LYS 98 HA 0.08 0.08 0.77 -0.75 4.32 4.50 1w4oA1 LYS 98 HB2 0.05 -0.03 0.07 -0.04 1.87 1.92 1w4oA1 LYS 98 HB3 0.07 0.06 0.19 -0.04 1.79 2.07 1w4oA1 LYS 98 HG2 0.06 0.00 -0.33 -0.04 1.46 1.15 1w4oA1 LYS 98 HG3 0.05 -0.01 0.02 -0.04 1.46 1.47 1w4oA1 LYS 98 HD2 0.03 0.00 -0.05 -0.04 1.69 1.63 1w4oA1 LYS 98 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 1w4oA1 LYS 98 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.94 1w4oA1 LYS 98 HE3 0.04 0.04 -0.03 -0.04 2.99 3.00 1w4oA1 THR 99 H 0.08 0.18 0.21 -0.55 8.28 8.21 1w4oA1 THR 99 HA 0.13 0.30 0.93 -0.75 4.39 4.99 1w4oA1 THR 99 HB 0.09 -0.03 0.14 -0.04 4.32 4.49 1w4oA1 THR 99 HG23 0.13 0.02 -0.21 -0.04 1.22 1.12 1w4oA1 THR 100 H 0.08 0.65 0.28 -0.55 8.28 8.74 1w4oA1 THR 100 HA 0.03 0.16 1.05 -0.75 4.39 4.88 1w4oA1 THR 100 HB 0.04 -0.05 0.14 -0.04 4.32 4.41 1w4oA1 THR 100 HG23 0.03 0.01 -0.13 -0.04 1.22 1.08 1w4oA1 GLN 101 H 0.01 0.17 0.17 -0.55 8.47 8.26 1w4oA1 GLN 101 HA 0.01 0.24 1.00 -0.75 4.36 4.86 1w4oA1 GLN 101 HB2 -0.05 0.01 0.12 -0.04 2.15 2.18 1w4oA1 GLN 101 HB3 -0.02 -0.02 0.15 -0.04 2.02 2.09 1w4oA1 GLN 101 HG2 -0.05 -0.03 -0.04 -0.04 2.40 2.24 1w4oA1 GLN 101 HG3 -0.01 0.02 -0.24 -0.04 2.39 2.11 1w4oA1 GLN 101 HE21 0.09 -0.00 0.10 -0.04 6.97 7.12 1w4oA1 GLN 101 HE22 0.00 -0.03 0.02 -0.04 7.69 7.64 1w4oA1 ALA 102 H 0.02 0.65 0.45 -0.55 8.40 8.97 1w4oA1 ALA 102 HA 0.01 0.07 0.51 -0.75 4.34 4.17 1w4oA1 ALA 102 HB3 0.02 0.03 -0.12 -0.04 1.41 1.29 1w4oA1 ASN 103 H 0.00 0.22 0.12 -0.55 8.53 8.33 1w4oA1 ASN 103 HA -0.00 0.36 0.95 -0.75 4.76 5.31 1w4oA1 ASN 103 HB2 -0.02 -0.03 0.16 -0.04 2.88 2.96 1w4oA1 ASN 103 HB3 -0.03 -0.00 -0.06 -0.04 2.79 2.65 1w4oA1 ASN 103 HD21 -0.01 0.02 -0.10 -0.04 7.03 6.91 1w4oA1 ASN 103 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 1w4oA1 LYS 104 H -0.01 0.58 0.27 -0.55 8.42 8.70 1w4oA1 LYS 104 HA -0.10 0.16 0.80 -0.75 4.32 4.44 1w4oA1 LYS 104 HB2 0.04 -0.03 -0.15 -0.04 1.87 1.69 1w4oA1 LYS 104 HB3 0.04 0.19 0.05 -0.04 1.79 2.03 1w4oA1 LYS 104 HG2 0.01 0.10 -0.15 -0.04 1.46 1.38 1w4oA1 LYS 104 HG3 0.01 -0.19 -0.70 -0.04 1.46 0.54 1w4oA1 LYS 104 HD2 0.03 -0.01 -0.16 -0.04 1.69 1.51 1w4oA1 LYS 104 HD3 0.05 -0.01 -0.21 -0.04 1.68 1.46 1w4oA1 LYS 104 HE2 0.06 -0.02 -0.40 -0.04 2.99 2.59 1w4oA1 LYS 104 HE3 0.04 -0.04 -0.11 -0.04 2.99 2.84 1w4oA1 HIS 105 H 0.03 0.61 0.17 -0.55 8.41 8.68 1w4oA1 HIS 105 HA 0.02 0.16 0.64 -0.75 4.63 4.69 1w4oA1 HIS 105 HB2 -0.00 -0.11 0.11 -0.04 3.26 3.22 1w4oA1 HIS 105 HB3 -0.02 0.13 0.03 -0.04 3.20 3.30 1w4oA1 HIS 105 HD2 0.02 -0.03 0.04 -0.04 6.97 6.95 1w4oA1 HIS 105 HE1 0.06 0.16 -0.12 -0.04 7.75 7.80 1w4oA1 ILE 106 H 0.06 0.13 0.26 -0.55 8.25 8.16 1w4oA1 ILE 106 HA -0.01 0.22 1.04 -0.75 4.18 4.67 1w4oA1 ILE 106 HB -0.06 0.04 0.03 -0.04 1.89 1.86 1w4oA1 ILE 106 HG12 0.05 -0.02 0.10 -0.04 1.49 1.58 1w4oA1 ILE 106 HG13 -0.03 -0.01 -0.13 -0.04 1.21 1.00 1w4oA1 ILE 106 HG23 0.19 0.01 -0.10 -0.04 0.93 0.99 1w4oA1 ILE 106 HD13 0.12 0.01 -0.08 -0.04 0.88 0.88 1w4oA1 ILE 107 H -0.50 0.72 0.37 -0.55 8.25 8.29 1w4oA1 ILE 107 HA -0.16 0.46 1.02 -0.75 4.18 4.75 1w4oA1 ILE 107 HB -0.24 -0.15 0.07 -0.04 1.89 1.53 1w4oA1 ILE 107 HG12 -0.10 0.06 -0.24 -0.04 1.49 1.17 1w4oA1 ILE 107 HG13 -0.10 -0.04 -0.56 -0.04 1.21 0.47 1w4oA1 ILE 107 HG23 -0.13 -0.00 -0.30 -0.04 0.93 0.45 1w4oA1 ILE 107 HD13 -0.07 -0.00 -0.25 -0.04 0.88 0.51 1w4oA1 VAL 108 H -0.12 0.65 0.31 -0.55 8.24 8.53 1w4oA1 VAL 108 HA -0.27 0.04 1.19 -0.75 4.13 4.34 1w4oA1 VAL 108 HB -0.18 0.05 0.12 -0.04 2.12 2.07 1w4oA1 VAL 108 HG13 -0.05 -0.03 -0.17 -0.04 0.97 0.68 1w4oA1 VAL 108 HG23 -0.11 0.03 -0.13 -0.04 0.95 0.69 1w4oA1 ALA 109 H -0.00 0.59 0.37 -0.55 8.40 8.81 1w4oA1 ALA 109 HA 0.05 0.36 0.95 -0.75 4.34 4.95 1w4oA1 ALA 109 HB3 0.15 -0.04 0.01 -0.04 1.41 1.49 1w4oA1 CYS 110 H 0.03 0.64 0.32 -0.55 8.50 8.95 1w4oA1 CYS 110 HA -0.32 0.20 1.04 -0.75 4.58 4.76 1w4oA1 CYS 110 HB2 -0.97 0.04 -0.07 -0.04 2.97 1.94 1w4oA1 CYS 110 HB3 -1.04 0.00 -0.24 -0.04 2.97 1.65 1w4oA1 GLU 111 H -0.34 0.64 0.34 -0.55 8.60 8.69 1w4oA1 GLU 111 HA 0.16 0.10 0.47 -0.75 4.29 4.27 1w4oA1 GLU 111 HB2 0.05 -0.08 0.13 -0.04 2.09 2.15 1w4oA1 GLU 111 HB3 0.05 0.13 0.13 -0.04 1.99 2.26 1w4oA1 GLU 111 HG2 -0.05 -0.06 -0.38 -0.04 2.34 1.82 1w4oA1 GLU 111 HG3 -0.02 -0.01 -0.14 -0.04 2.34 2.13 1w4oA1 GLY 112 H 0.15 0.09 0.13 -0.55 8.43 8.25 1w4oA1 GLY 112 HA2 0.06 -0.02 0.32 -0.51 4.01 3.87 1w4oA1 GLY 112 HA3 0.04 0.17 0.60 -0.51 4.01 4.31 1w4oA1 ASN 113 H 0.04 0.19 0.05 -0.55 8.53 8.26 1w4oA1 ASN 113 HA 0.06 0.03 0.55 -0.75 4.76 4.64 1w4oA1 ASN 113 HB2 0.02 0.01 -0.11 -0.04 2.88 2.77 1w4oA1 ASN 113 HB3 0.02 -0.01 0.14 -0.04 2.79 2.90 1w4oA1 ASN 113 HD21 -0.00 0.00 -0.03 -0.04 7.03 6.96 1w4oA1 ASN 113 HD22 0.00 -0.02 -0.01 -0.04 7.74 7.68 1w4oA1 PRO 114 HA 0.04 0.04 0.30 -0.51 4.44 4.31 1w4oA1 PRO 114 HB2 0.01 0.10 -0.14 -0.04 2.28 2.21 1w4oA1 PRO 114 HB3 0.01 0.02 0.06 -0.04 2.02 2.07 1w4oA1 PRO 114 HG2 0.01 0.00 -0.05 -0.04 2.03 1.95 1w4oA1 PRO 114 HG3 0.01 0.02 0.02 -0.04 2.03 2.05 1w4oA1 PRO 114 HD2 0.01 0.11 0.20 -0.04 3.68 3.96 1w4oA1 PRO 114 HD3 0.01 0.08 0.29 -0.04 3.65 4.00 1w4oA1 TYR 115 H 0.12 0.09 0.03 -0.55 8.29 7.99 1w4oA1 TYR 115 HA -0.05 0.20 0.28 -0.75 4.56 4.23 1w4oA1 TYR 115 HB2 -0.06 -0.04 0.10 -0.04 3.06 3.02 1w4oA1 TYR 115 HB3 -0.10 -0.02 0.12 -0.04 2.98 2.94 1w4oA1 TYR 115 HD2 -0.14 0.10 -0.12 -0.04 7.15 6.95 1w4oA1 TYR 115 HE2 -0.24 0.04 -0.05 -0.04 6.85 6.55 1w4oA1 VAL 116 H -0.17 0.50 0.25 -0.55 8.24 8.28 1w4oA1 VAL 116 HA -0.21 0.23 0.92 -0.75 4.13 4.32 1w4oA1 VAL 116 HB -0.13 0.05 0.07 -0.04 2.12 2.06 1w4oA1 VAL 116 HG13 -0.04 -0.03 -0.32 -0.04 0.97 0.53 1w4oA1 VAL 116 HG23 -0.07 0.03 -0.04 -0.04 0.95 0.83 1w4oA1 PRO 117 HA -0.42 0.23 0.57 -0.51 4.44 4.31 1w4oA1 PRO 117 HB2 -1.84 -0.01 -0.01 -0.04 2.28 0.37 1w4oA1 PRO 117 HB3 -1.02 0.03 0.00 -0.04 2.02 0.98 1w4oA1 PRO 117 HG2 -0.35 0.00 -0.14 -0.04 2.03 1.51 1w4oA1 PRO 117 HG3 -0.34 0.09 -0.04 -0.04 2.03 1.70 1w4oA1 PRO 117 HD2 -0.26 0.06 0.17 -0.04 3.68 3.61 1w4oA1 PRO 117 HD3 -0.23 0.18 0.25 -0.04 3.65 3.81 1w4oA1 VAL 118 H -0.19 0.59 0.44 -0.55 8.24 8.54 1w4oA1 VAL 118 HA 0.06 0.19 0.77 -0.75 4.13 4.39 1w4oA1 VAL 118 HB 0.05 -0.06 0.06 -0.04 2.12 2.12 1w4oA1 VAL 118 HG13 -0.06 0.01 -0.26 -0.04 0.97 0.62 1w4oA1 VAL 118 HG23 -0.00 0.02 -0.21 -0.04 0.95 0.71 1w4oA1 HIS 119 H 0.06 0.21 0.26 -0.55 8.41 8.39 1w4oA1 HIS 119 HA 0.29 0.14 0.61 -0.75 4.63 4.91 1w4oA1 HIS 119 HB2 0.08 0.16 -0.03 -0.04 3.26 3.44 1w4oA1 HIS 119 HB3 0.03 -0.10 -0.09 -0.04 3.20 3.00 1w4oA1 HIS 119 HD2 -0.02 -0.12 -0.18 -0.04 6.97 6.61 1w4oA1 HIS 119 HE1 0.05 0.04 -0.01 -0.04 7.75 7.79 1w4oA1 PHE 120 H -0.08 0.25 0.14 -0.55 8.34 8.10 1w4oA1 PHE 120 HA -0.20 0.11 0.91 -0.75 4.62 4.69 1w4oA1 PHE 120 HB2 -1.24 0.03 0.07 -0.04 3.15 1.97 1w4oA1 PHE 120 HB3 -0.75 0.01 0.17 -0.04 3.06 2.45 1w4oA1 PHE 120 HD2 -0.23 0.01 -0.23 -0.04 7.28 6.78 1w4oA1 PHE 120 HE2 -0.09 -0.05 -0.23 -0.04 7.38 6.97 1w4oA1 PHE 120 HZ -0.07 -0.03 -0.20 -0.04 7.32 6.98 1w4oA1 ASP 121 H -0.62 0.58 0.39 -0.55 8.40 8.21 1w4oA1 ASP 121 HA -0.25 0.14 0.73 -0.75 4.63 4.50 1w4oA1 ASP 121 HB2 -0.09 -0.06 -0.12 -0.04 2.71 2.40 1w4oA1 ASP 121 HB3 -0.17 0.04 -0.07 -0.04 2.70 2.46 1w4oA1 ALA 122 H -0.58 0.45 0.31 -0.55 8.40 8.03 1w4oA1 ALA 122 HA 0.05 0.11 0.40 -0.75 4.34 4.14 1w4oA1 ALA 122 HB3 -0.04 0.05 -0.08 -0.04 1.41 1.29 1w4oA1 SER 123 H 0.06 0.31 0.17 -0.55 8.46 8.46 1w4oA1 SER 123 HA 0.03 0.31 0.90 -0.75 4.49 4.97 1w4oA1 SER 123 HB2 0.12 0.04 -0.08 -0.04 3.95 3.98 1w4oA1 SER 123 HB3 0.29 -0.03 -0.16 -0.04 3.93 4.00 1w4oA1 VAL 124 H 0.08 0.69 0.13 -0.55 8.24 8.58 1w4oA1 VAL 124 HA 0.05 0.23 0.64 -0.75 4.13 4.29 1w4oA1 VAL 124 HB 0.03 0.02 0.03 -0.04 2.12 2.16 1w4oA1 VAL 124 HG13 0.00 0.01 -0.35 -0.04 0.97 0.58 1w4oA1 VAL 124 HG23 0.05 0.02 -0.05 -0.04 0.95 0.92