============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 37 0.840 -98.273 -1.474 -38.909 -99.200 -91.000 PHE 60 1.000 -79.577 4.619 -43.903 -99.200 -91.000 TYR 65 0.840 -99.162 11.097 -45.432 -99.200 -91.000 HIS 71 0.900 -102.542 2.479 -49.047 -99.200 -91.000 HIS 76 0.900 -93.479 -9.778 -48.480 -99.200 -91.000 TYR 94 0.840 -87.124 9.662 -45.326 -99.200 -91.000 HIS 95 0.900 -95.248 13.118 -48.195 -99.200 -91.000 TYR 116 0.840 -101.873 13.704 -54.296 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1mL1 ALA 1 HA -0.00 -0.03 0.11 -0.75 4.34 3.67 3i1mL1 ALA 1 HB3 -0.00 -0.03 0.10 -0.04 1.41 1.44 3i1mL1 THR 2 H -0.00 0.08 0.08 -0.55 8.28 7.89 3i1mL1 THR 2 HA -0.00 0.01 0.34 -0.75 4.39 3.98 3i1mL1 THR 2 HB 0.00 -0.21 0.06 -0.04 4.32 4.13 3i1mL1 THR 2 HG23 0.00 -0.06 0.06 -0.04 1.22 1.18 3i1mL1 VAL 3 H -0.00 0.13 0.18 -0.55 8.24 8.00 3i1mL1 VAL 3 HA -0.00 0.18 0.57 -0.75 4.13 4.13 3i1mL1 VAL 3 HB -0.00 0.06 -0.02 -0.04 2.12 2.12 3i1mL1 VAL 3 HG13 -0.00 0.03 0.07 -0.04 0.97 1.03 3i1mL1 VAL 3 HG23 -0.00 -0.05 0.13 -0.04 0.95 0.99 3i1mL1 ASN 4 H 0.00 0.05 -0.07 -0.55 8.53 7.97 3i1mL1 ASN 4 HA 0.00 0.10 0.33 -0.75 4.76 4.44 3i1mL1 ASN 4 HB2 0.00 -0.03 0.10 -0.04 2.88 2.91 3i1mL1 ASN 4 HB3 0.00 0.00 -0.04 -0.04 2.79 2.71 3i1mL1 ASN 4 HD21 0.00 0.03 -0.03 -0.04 7.03 6.99 3i1mL1 ASN 4 HD22 0.00 -0.01 -0.07 -0.04 7.74 7.62 3i1mL1 GLN 5 H 0.00 -0.05 -0.51 -0.55 8.47 7.36 3i1mL1 GLN 5 HA 0.00 0.02 0.44 -0.75 4.36 4.06 3i1mL1 GLN 5 HB2 0.00 0.15 -0.02 -0.04 2.15 2.24 3i1mL1 GLN 5 HB3 0.00 0.09 -0.12 -0.04 2.02 1.95 3i1mL1 GLN 5 HG2 0.00 0.02 0.01 -0.04 2.40 2.39 3i1mL1 GLN 5 HG3 0.00 -0.12 0.01 -0.04 2.39 2.24 3i1mL1 GLN 5 HE21 0.00 0.01 0.00 -0.04 6.97 6.94 3i1mL1 GLN 5 HE22 0.00 -0.00 -0.00 -0.04 7.69 7.65 3i1mL1 LEU 6 H 0.00 0.62 -0.05 -0.55 8.37 8.39 3i1mL1 LEU 6 HA 0.00 0.24 0.32 -0.75 4.35 4.15 3i1mL1 LEU 6 HB2 0.00 0.06 0.20 -0.04 1.64 1.85 3i1mL1 LEU 6 HB3 0.00 -0.08 -0.04 -0.04 1.64 1.48 3i1mL1 LEU 6 HG 0.00 -0.05 0.10 -0.04 1.64 1.64 3i1mL1 LEU 6 HD13 -0.00 0.05 -0.03 -0.04 0.93 0.90 3i1mL1 LEU 6 HD23 -0.00 -0.03 0.04 -0.04 0.89 0.85 3i1mL1 VAL 7 H 0.00 0.29 -0.59 -0.55 8.24 7.39 3i1mL1 VAL 7 HA 0.00 -0.00 0.22 -0.75 4.13 3.59 3i1mL1 VAL 7 HB 0.00 0.11 0.04 -0.04 2.12 2.24 3i1mL1 VAL 7 HG13 0.00 -0.03 -0.03 -0.04 0.97 0.87 3i1mL1 VAL 7 HG23 0.00 0.09 -0.04 -0.04 0.95 0.96 3i1mL1 ARG 8 H 0.00 0.27 -0.26 -0.55 8.46 7.92 3i1mL1 ARG 8 HA 0.00 0.02 0.61 -0.75 4.34 4.21 3i1mL1 ARG 8 HB2 0.00 0.04 0.19 -0.04 1.90 2.09 3i1mL1 ARG 8 HB3 0.00 -0.06 0.03 -0.04 1.80 1.73 3i1mL1 ARG 8 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 3i1mL1 ARG 8 HG3 0.00 0.16 0.09 -0.04 1.67 1.87 3i1mL1 ARG 8 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 3i1mL1 ARG 8 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 3i1mL1 LYS 9 H 0.00 0.35 0.02 -0.55 8.42 8.24 3i1mL1 LYS 9 HA 0.00 0.18 0.91 -0.75 4.32 4.66 3i1mL1 LYS 9 HB2 0.00 -0.07 0.02 -0.04 1.87 1.78 3i1mL1 LYS 9 HB3 0.00 -0.04 0.13 -0.04 1.79 1.84 3i1mL1 LYS 9 HG2 0.00 0.16 -0.39 -0.04 1.46 1.18 3i1mL1 LYS 9 HG3 0.00 -0.02 -0.05 -0.04 1.46 1.35 3i1mL1 LYS 9 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 3i1mL1 LYS 9 HD3 0.00 -0.02 -0.08 -0.04 1.68 1.54 3i1mL1 LYS 9 HE2 0.00 -0.05 -0.03 -0.04 2.99 2.88 3i1mL1 LYS 9 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 3i1mL1 PRO 10 HA 0.00 0.03 0.59 -0.51 4.44 4.55 3i1mL1 PRO 10 HB2 0.00 0.05 -0.02 -0.04 2.28 2.27 3i1mL1 PRO 10 HB3 0.00 0.00 0.08 -0.04 2.02 2.07 3i1mL1 PRO 10 HG2 0.00 -0.05 0.06 -0.04 2.03 1.99 3i1mL1 PRO 10 HG3 0.00 -0.02 0.05 -0.04 2.03 2.02 3i1mL1 PRO 10 HD2 0.00 0.11 0.23 -0.04 3.68 3.99 3i1mL1 PRO 10 HD3 0.00 0.28 -0.28 -0.04 3.65 3.61 3i1mL1 ARG 11 H 0.00 0.04 0.16 -0.55 8.46 8.12 3i1mL1 ARG 11 HA 0.00 0.05 0.41 -0.75 4.34 4.05 3i1mL1 ARG 11 HB2 -0.00 -0.04 0.04 -0.04 1.90 1.86 3i1mL1 ARG 11 HB3 -0.00 -0.01 0.04 -0.04 1.80 1.79 3i1mL1 ARG 11 HG2 -0.00 0.07 0.07 -0.04 1.67 1.77 3i1mL1 ARG 11 HG3 -0.00 -0.01 0.12 -0.04 1.67 1.73 3i1mL1 ARG 11 HD2 -0.00 -0.04 0.01 -0.04 3.22 3.16 3i1mL1 ARG 11 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 3i1mL1 ALA 12 H 0.00 0.20 0.18 -0.55 8.40 8.23 3i1mL1 ALA 12 HA 0.00 0.11 0.77 -0.75 4.34 4.47 3i1mL1 ALA 12 HB3 0.00 0.04 -0.04 -0.04 1.41 1.36 3i1mL1 ARG 13 H -0.00 0.14 0.10 -0.55 8.46 8.14 3i1mL1 ARG 13 HA -0.00 0.08 0.62 -0.75 4.34 4.29 3i1mL1 ARG 13 HB2 -0.00 -0.01 0.05 -0.04 1.90 1.90 3i1mL1 ARG 13 HB3 -0.00 -0.01 -0.00 -0.04 1.80 1.75 3i1mL1 ARG 13 HG2 -0.00 -0.02 -0.04 -0.04 1.67 1.57 3i1mL1 ARG 13 HG3 -0.00 0.16 -0.05 -0.04 1.67 1.74 3i1mL1 ARG 13 HD2 -0.00 -0.03 0.07 -0.04 3.22 3.22 3i1mL1 ARG 13 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 3i1mL1 LYS 14 H -0.00 0.10 0.16 -0.55 8.42 8.12 3i1mL1 LYS 14 HA 0.00 0.03 0.55 -0.75 4.32 4.15 3i1mL1 LYS 14 HB2 -0.00 0.10 0.04 -0.04 1.87 1.97 3i1mL1 LYS 14 HB3 -0.00 -0.00 0.12 -0.04 1.79 1.87 3i1mL1 LYS 14 HG2 -0.00 -0.05 0.16 -0.04 1.46 1.54 3i1mL1 LYS 14 HG3 -0.00 0.00 0.11 -0.04 1.46 1.53 3i1mL1 LYS 14 HD2 -0.00 -0.00 0.04 -0.04 1.69 1.69 3i1mL1 LYS 14 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 3i1mL1 LYS 14 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 3i1mL1 LYS 14 HE3 -0.00 0.04 0.00 -0.04 2.99 2.99 3i1mL1 VAL 15 H 0.00 0.07 0.17 -0.55 8.24 7.93 3i1mL1 VAL 15 HA -0.00 0.08 0.35 -0.75 4.13 3.81 3i1mL1 VAL 15 HB 0.00 -0.02 -0.10 -0.04 2.12 1.96 3i1mL1 VAL 15 HG13 0.00 -0.03 0.05 -0.04 0.97 0.95 3i1mL1 VAL 15 HG23 0.00 0.01 0.08 -0.04 0.95 1.00 3i1mL1 ALA 16 H -0.00 0.16 0.10 -0.55 8.40 8.11 3i1mL1 ALA 16 HA -0.00 0.18 0.92 -0.75 4.34 4.68 3i1mL1 ALA 16 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 3i1mL1 LYS 17 H -0.00 0.19 0.09 -0.55 8.42 8.14 3i1mL1 LYS 17 HA -0.00 0.08 0.81 -0.75 4.32 4.45 3i1mL1 LYS 17 HB2 0.00 0.04 0.05 -0.04 1.87 1.92 3i1mL1 LYS 17 HB3 0.00 -0.01 0.04 -0.04 1.79 1.78 3i1mL1 LYS 17 HG2 0.00 -0.00 0.02 -0.04 1.46 1.44 3i1mL1 LYS 17 HG3 -0.01 -0.05 0.13 -0.04 1.46 1.50 3i1mL1 LYS 17 HD2 -0.01 0.03 -0.30 -0.04 1.69 1.37 3i1mL1 LYS 17 HD3 -0.00 0.02 -0.09 -0.04 1.68 1.57 3i1mL1 LYS 17 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 3i1mL1 LYS 17 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3i1mL1 SER 18 H -0.01 0.11 0.09 -0.55 8.46 8.10 3i1mL1 SER 18 HA -0.03 0.11 0.35 -0.75 4.49 4.18 3i1mL1 SER 18 HB2 -0.03 0.06 0.05 -0.04 3.95 4.00 3i1mL1 SER 18 HB3 -0.02 0.06 0.06 -0.04 3.93 3.99 3i1mL1 ASN 19 H -0.05 0.17 0.09 -0.55 8.53 8.19 3i1mL1 ASN 19 HA -0.06 0.21 0.76 -0.75 4.76 4.92 3i1mL1 ASN 19 HB2 -0.05 0.02 0.10 -0.04 2.88 2.91 3i1mL1 ASN 19 HB3 -0.09 -0.02 0.16 -0.04 2.79 2.81 3i1mL1 ASN 19 HD21 -0.05 -0.02 0.04 -0.04 7.03 6.96 3i1mL1 ASN 19 HD22 -0.08 -0.03 0.09 -0.04 7.74 7.68 3i1mL1 VAL 20 H -0.06 0.05 -0.77 -0.55 8.24 6.91 3i1mL1 VAL 20 HA -0.27 0.12 0.50 -0.75 4.13 3.72 3i1mL1 VAL 20 HB -0.01 0.05 0.13 -0.04 2.12 2.24 3i1mL1 VAL 20 HG13 -0.49 0.03 0.12 -0.04 0.97 0.58 3i1mL1 VAL 20 HG23 -0.07 -0.03 -0.11 -0.04 0.95 0.71 3i1mL1 PRO 21 HA -0.06 0.19 0.28 -0.51 4.44 4.33 3i1mL1 PRO 21 HB2 -0.13 0.00 -0.03 -0.04 2.28 2.09 3i1mL1 PRO 21 HB3 -0.04 0.03 0.02 -0.04 2.02 1.99 3i1mL1 PRO 21 HG2 0.00 0.05 -0.03 -0.04 2.03 2.00 3i1mL1 PRO 21 HG3 -0.02 0.20 -0.07 -0.04 2.03 2.10 3i1mL1 PRO 21 HD2 0.10 0.07 0.02 -0.04 3.68 3.83 3i1mL1 PRO 21 HD3 -0.03 0.16 -0.16 -0.04 3.65 3.58 3i1mL1 ALA 22 H 0.05 0.09 -0.26 -0.55 8.40 7.73 3i1mL1 ALA 22 HA -0.95 -0.07 0.52 -0.75 4.34 3.09 3i1mL1 ALA 22 HB3 -0.26 -0.00 0.00 -0.04 1.41 1.11 3i1mL1 LEU 23 H -0.64 0.00 0.25 -0.55 8.37 7.44 3i1mL1 LEU 23 HA -0.08 0.15 0.18 -0.75 4.35 3.85 3i1mL1 LEU 23 HB2 0.32 -0.02 0.18 -0.04 1.64 2.08 3i1mL1 LEU 23 HB3 0.10 0.02 0.06 -0.04 1.64 1.78 3i1mL1 LEU 23 HG 0.08 -0.26 0.19 -0.04 1.64 1.62 3i1mL1 LEU 23 HD13 0.23 0.03 0.09 -0.04 0.93 1.24 3i1mL1 LEU 23 HD23 0.14 0.03 0.07 -0.04 0.89 1.09 3i1mL1 GLU 24 H 0.04 0.13 0.10 -0.55 8.60 8.32 3i1mL1 GLU 24 HA 0.02 0.02 0.31 -0.75 4.29 3.89 3i1mL1 GLU 24 HB2 0.02 0.10 -0.41 -0.04 2.09 1.75 3i1mL1 GLU 24 HB3 0.02 0.06 -0.05 -0.04 1.99 1.98 3i1mL1 GLU 24 HG2 0.03 0.03 0.03 -0.04 2.34 2.39 3i1mL1 GLU 24 HG3 0.05 -0.11 -0.01 -0.04 2.34 2.23 3i1mL1 ALA 25 H -0.01 0.28 -0.82 -0.55 8.40 7.30 3i1mL1 ALA 25 HA -0.00 0.06 0.34 -0.75 4.34 3.97 3i1mL1 ALA 25 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 3i1mL1 CYS 26 H 0.00 0.28 0.06 -0.55 8.50 8.29 3i1mL1 CYS 26 HA 0.00 0.19 0.77 -0.75 4.58 4.79 3i1mL1 CYS 26 HB2 0.01 0.02 0.05 -0.04 2.97 3.01 3i1mL1 CYS 26 HB3 0.01 0.01 -0.05 -0.04 2.97 2.90 3i1mL1 PRO 27 HA 0.00 0.07 0.36 -0.51 4.44 4.36 3i1mL1 PRO 27 HB2 0.00 0.02 0.00 -0.04 2.28 2.27 3i1mL1 PRO 27 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 3i1mL1 PRO 27 HG2 0.00 0.01 0.09 -0.04 2.03 2.09 3i1mL1 PRO 27 HG3 -0.00 0.03 0.09 -0.04 2.03 2.12 3i1mL1 PRO 27 HD2 0.00 0.11 0.21 -0.04 3.68 3.96 3i1mL1 PRO 27 HD3 0.00 0.14 0.25 -0.04 3.65 4.01 3i1mL1 GLN 28 H 0.01 0.23 -0.13 -0.55 8.47 8.03 3i1mL1 GLN 28 HA 0.02 0.08 0.26 -0.75 4.36 3.98 3i1mL1 GLN 28 HB2 0.02 0.42 0.24 -0.04 2.15 2.78 3i1mL1 GLN 28 HB3 0.02 0.20 0.39 -0.04 2.02 2.59 3i1mL1 GLN 28 HG2 0.01 -0.09 -0.24 -0.04 2.40 2.03 3i1mL1 GLN 28 HG3 0.01 -0.02 -0.14 -0.04 2.39 2.20 3i1mL1 GLN 28 HE21 -0.00 -0.04 -0.08 -0.04 6.97 6.81 3i1mL1 GLN 28 HE22 0.00 0.01 -0.08 -0.04 7.69 7.58 3i1mL1 LYS 29 H -0.00 0.50 0.18 -0.55 8.42 8.54 3i1mL1 LYS 29 HA 0.00 0.14 0.70 -0.75 4.32 4.41 3i1mL1 LYS 29 HB2 -0.03 -0.04 -0.06 -0.04 1.87 1.71 3i1mL1 LYS 29 HB3 -0.00 -0.09 0.03 -0.04 1.79 1.68 3i1mL1 LYS 29 HG2 0.00 0.29 -0.10 -0.04 1.46 1.61 3i1mL1 LYS 29 HG3 -0.01 0.12 -0.31 -0.04 1.46 1.22 3i1mL1 LYS 29 HD2 0.02 0.05 -0.19 -0.04 1.69 1.53 3i1mL1 LYS 29 HD3 0.02 -0.19 -0.08 -0.04 1.68 1.39 3i1mL1 LYS 29 HE2 0.01 0.02 0.06 -0.04 2.99 3.05 3i1mL1 LYS 29 HE3 0.02 0.06 -0.04 -0.04 2.99 2.98 3i1mL1 ARG 30 H -0.00 0.13 0.18 -0.55 8.46 8.22 3i1mL1 ARG 30 HA -0.01 0.31 0.88 -0.75 4.34 4.77 3i1mL1 ARG 30 HB2 0.00 0.00 0.09 -0.04 1.90 1.95 3i1mL1 ARG 30 HB3 0.00 -0.08 0.17 -0.04 1.80 1.85 3i1mL1 ARG 30 HG2 -0.00 0.07 -0.19 -0.04 1.67 1.50 3i1mL1 ARG 30 HG3 -0.00 0.10 0.03 -0.04 1.67 1.76 3i1mL1 ARG 30 HD2 0.00 0.00 -0.04 -0.04 3.22 3.14 3i1mL1 ARG 30 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.15 3i1mL1 GLY 31 H -0.01 0.51 0.29 -0.55 8.43 8.67 3i1mL1 GLY 31 HA2 -0.01 0.14 0.93 -0.51 4.01 4.56 3i1mL1 GLY 31 HA3 -0.02 -0.06 0.15 -0.51 4.01 3.57 3i1mL1 VAL 32 H -0.02 0.30 0.22 -0.55 8.24 8.20 3i1mL1 VAL 32 HA 0.00 0.28 1.10 -0.75 4.13 4.76 3i1mL1 VAL 32 HB 0.01 -0.08 -0.10 -0.04 2.12 1.90 3i1mL1 VAL 32 HG13 0.06 0.02 -0.06 -0.04 0.97 0.94 3i1mL1 VAL 32 HG23 0.01 0.06 -0.19 -0.04 0.95 0.78 3i1mL1 CYS 33 H -0.04 -0.21 0.12 -0.55 8.50 7.83 3i1mL1 CYS 33 HA -0.06 -0.20 0.84 -0.75 4.58 4.41 3i1mL1 CYS 33 HB2 -0.10 0.07 -0.11 -0.04 2.97 2.79 3i1mL1 CYS 33 HB3 -0.07 -0.17 -0.07 -0.04 2.97 2.61 3i1mL1 THR 34 H -0.07 -0.19 -0.05 -0.55 8.28 7.42 3i1mL1 THR 34 HA -0.11 0.09 0.53 -0.75 4.39 4.15 3i1mL1 THR 34 HB -0.08 -0.11 0.06 -0.04 4.32 4.15 3i1mL1 THR 34 HG23 -0.05 0.00 -0.06 -0.04 1.22 1.07 3i1mL1 ARG 35 H -0.17 0.09 0.05 -0.55 8.46 7.87 3i1mL1 ARG 35 HA -0.34 0.26 0.92 -0.75 4.34 4.42 3i1mL1 ARG 35 HB2 -0.86 -0.11 -0.05 -0.04 1.90 0.83 3i1mL1 ARG 35 HB3 -0.93 0.06 -0.01 -0.04 1.80 0.88 3i1mL1 ARG 35 HG2 -0.11 -0.18 -0.21 -0.04 1.67 1.14 3i1mL1 ARG 35 HG3 0.05 -0.03 -0.06 -0.04 1.67 1.59 3i1mL1 ARG 35 HD2 0.05 -0.03 -0.08 -0.04 3.22 3.11 3i1mL1 ARG 35 HD3 0.01 0.03 -0.07 -0.04 3.22 3.16 3i1mL1 VAL 36 H -0.36 0.19 0.06 -0.55 8.24 7.59 3i1mL1 VAL 36 HA -0.20 0.15 1.04 -0.75 4.13 4.36 3i1mL1 VAL 36 HB -0.09 -0.11 0.12 -0.04 2.12 2.00 3i1mL1 VAL 36 HG13 0.06 0.09 -0.11 -0.04 0.97 0.96 3i1mL1 VAL 36 HG23 -0.11 0.03 -0.32 -0.04 0.95 0.51 3i1mL1 TYR 37 H -0.02 0.30 0.01 -0.55 8.29 8.04 3i1mL1 TYR 37 HA -0.00 0.22 0.83 -0.75 4.56 4.85 3i1mL1 TYR 37 HB2 -0.02 -0.08 -0.14 -0.04 3.06 2.78 3i1mL1 TYR 37 HB3 -0.01 0.02 0.03 -0.04 2.98 2.98 3i1mL1 TYR 37 HD2 -0.01 0.05 -0.08 -0.04 7.15 7.07 3i1mL1 TYR 37 HE2 -0.01 0.00 -0.05 -0.04 6.85 6.75 3i1mL1 THR 38 H 0.12 0.26 0.18 -0.55 8.28 8.29 3i1mL1 THR 38 HA 0.03 0.18 0.52 -0.75 4.39 4.37 3i1mL1 THR 38 HB 0.01 0.14 -0.27 -0.04 4.32 4.16 3i1mL1 THR 38 HG23 0.04 0.02 -0.20 -0.04 1.22 1.04 3i1mL1 THR 39 H 0.01 0.56 0.18 -0.55 8.28 8.48 3i1mL1 THR 39 HA -0.00 0.19 0.87 -0.75 4.39 4.70 3i1mL1 THR 39 HB 0.00 -0.07 0.20 -0.04 4.32 4.42 3i1mL1 THR 39 HG23 0.00 -0.02 -0.24 -0.04 1.22 0.92 3i1mL1 THR 40 H 0.01 0.19 0.23 -0.55 8.28 8.16 3i1mL1 THR 40 HA 0.02 0.20 0.87 -0.75 4.39 4.73 3i1mL1 THR 40 HB 0.01 0.03 0.15 -0.04 4.32 4.47 3i1mL1 THR 40 HG23 0.00 0.01 -0.02 -0.04 1.22 1.18 3i1mL1 PRO 41 HA 0.03 0.32 0.66 -0.51 4.44 4.94 3i1mL1 PRO 41 HB2 0.03 -0.11 0.10 -0.04 2.28 2.27 3i1mL1 PRO 41 HB3 0.05 -0.06 -0.16 -0.04 2.02 1.81 3i1mL1 PRO 41 HG2 0.03 0.15 -0.46 -0.04 2.03 1.70 3i1mL1 PRO 41 HG3 0.04 -0.03 -0.18 -0.04 2.03 1.82 3i1mL1 PRO 41 HD2 0.02 0.09 0.14 -0.04 3.68 3.89 3i1mL1 PRO 41 HD3 0.03 0.12 0.16 -0.04 3.65 3.92 3i1mL1 LYS 42 H 0.02 0.09 0.26 -0.55 8.42 8.24 3i1mL1 LYS 42 HA 0.01 0.07 0.45 -0.75 4.32 4.10 3i1mL1 LYS 42 HB2 0.01 -0.07 0.18 -0.04 1.87 1.96 3i1mL1 LYS 42 HB3 0.01 0.00 -0.06 -0.04 1.79 1.70 3i1mL1 LYS 42 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 3i1mL1 LYS 42 HG3 0.02 0.09 0.01 -0.04 1.46 1.53 3i1mL1 LYS 42 HD2 0.01 -0.00 -0.03 -0.04 1.69 1.63 3i1mL1 LYS 42 HD3 0.01 -0.13 -0.08 -0.04 1.68 1.44 3i1mL1 LYS 42 HE2 0.01 0.03 -0.06 -0.04 2.99 2.93 3i1mL1 LYS 42 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 3i1mL1 LYS 43 H 0.01 0.09 0.17 -0.55 8.42 8.13 3i1mL1 LYS 43 HA 0.01 0.02 0.40 -0.75 4.32 4.00 3i1mL1 LYS 43 HB2 0.01 0.03 0.05 -0.04 1.87 1.91 3i1mL1 LYS 43 HB3 0.01 -0.00 0.08 -0.04 1.79 1.83 3i1mL1 LYS 43 HG2 0.00 0.00 0.04 -0.04 1.46 1.46 3i1mL1 LYS 43 HG3 0.01 0.01 0.11 -0.04 1.46 1.55 3i1mL1 LYS 43 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 3i1mL1 LYS 43 HD3 0.01 -0.17 -0.04 -0.04 1.68 1.43 3i1mL1 LYS 43 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 3i1mL1 LYS 43 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 3i1mL1 PRO 44 HA 0.01 -0.00 0.26 -0.51 4.44 4.19 3i1mL1 PRO 44 HB2 0.01 0.00 0.05 -0.04 2.28 2.30 3i1mL1 PRO 44 HB3 0.01 -0.04 0.14 -0.04 2.02 2.08 3i1mL1 PRO 44 HG2 0.01 -0.01 0.19 -0.04 2.03 2.17 3i1mL1 PRO 44 HG3 0.01 -0.03 0.10 -0.04 2.03 2.07 3i1mL1 PRO 44 HD2 0.01 0.12 -0.10 -0.04 3.68 3.66 3i1mL1 PRO 44 HD3 0.01 0.00 0.15 -0.04 3.65 3.77 3i1mL1 ASN 45 H 0.01 0.23 -0.04 -0.55 8.53 8.18 3i1mL1 ASN 45 HA 0.01 0.06 0.36 -0.75 4.76 4.44 3i1mL1 ASN 45 HB2 0.02 -0.00 -0.01 -0.04 2.88 2.85 3i1mL1 ASN 45 HB3 0.02 -0.07 0.04 -0.04 2.79 2.75 3i1mL1 ASN 45 HD21 0.01 -0.01 0.02 -0.04 7.03 7.01 3i1mL1 ASN 45 HD22 0.02 -0.02 0.01 -0.04 7.74 7.71 3i1mL1 SER 46 H 0.02 0.20 0.15 -0.55 8.46 8.28 3i1mL1 SER 46 HA 0.02 0.08 0.30 -0.75 4.49 4.12 3i1mL1 SER 46 HB2 0.01 0.25 0.05 -0.04 3.95 4.22 3i1mL1 SER 46 HB3 0.01 -0.06 0.01 -0.04 3.93 3.85 3i1mL1 ALA 47 H 0.02 0.37 0.24 -0.55 8.40 8.48 3i1mL1 ALA 47 HA 0.02 0.09 0.41 -0.75 4.34 4.10 3i1mL1 ALA 47 HB3 0.04 0.03 -0.02 -0.04 1.41 1.41 3i1mL1 LEU 48 H 0.02 0.18 -0.01 -0.55 8.37 8.01 3i1mL1 LEU 48 HA 0.01 0.27 0.78 -0.75 4.35 4.65 3i1mL1 LEU 48 HB2 0.01 -0.07 0.02 -0.04 1.64 1.56 3i1mL1 LEU 48 HB3 0.00 0.01 0.20 -0.04 1.64 1.81 3i1mL1 LEU 48 HG 0.00 0.03 -0.07 -0.04 1.64 1.56 3i1mL1 LEU 48 HD13 0.00 0.03 -0.12 -0.04 0.93 0.81 3i1mL1 LEU 48 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 3i1mL1 ARG 49 H 0.03 0.50 0.07 -0.55 8.46 8.51 3i1mL1 ARG 49 HA 0.01 0.03 0.42 -0.75 4.34 4.05 3i1mL1 ARG 49 HB2 0.07 0.07 -0.03 -0.04 1.90 1.97 3i1mL1 ARG 49 HB3 0.05 0.02 -0.17 -0.04 1.80 1.66 3i1mL1 ARG 49 HG2 0.18 0.00 -0.13 -0.04 1.67 1.68 3i1mL1 ARG 49 HG3 0.35 0.02 -0.05 -0.04 1.67 1.94 3i1mL1 ARG 49 HD2 0.10 0.05 -0.12 -0.04 3.22 3.22 3i1mL1 ARG 49 HD3 0.07 -0.11 -0.19 -0.04 3.22 2.95 3i1mL1 LYS 50 H -0.19 0.14 0.22 -0.55 8.42 8.03 3i1mL1 LYS 50 HA -0.04 0.20 0.90 -0.75 4.32 4.62 3i1mL1 LYS 50 HB2 -0.10 0.04 0.23 -0.04 1.87 2.01 3i1mL1 LYS 50 HB3 0.04 0.08 0.07 -0.04 1.79 1.94 3i1mL1 LYS 50 HG2 0.05 -0.02 0.05 -0.04 1.46 1.49 3i1mL1 LYS 50 HG3 0.05 0.06 0.05 -0.04 1.46 1.58 3i1mL1 LYS 50 HD2 -0.01 0.12 -0.09 -0.04 1.69 1.67 3i1mL1 LYS 50 HD3 -0.03 -0.10 0.17 -0.04 1.68 1.68 3i1mL1 LYS 50 HE2 -0.03 -0.06 0.06 -0.04 2.99 2.92 3i1mL1 LYS 50 HE3 -0.03 -0.02 0.03 -0.04 2.99 2.93 3i1mL1 VAL 51 H -0.03 0.59 0.25 -0.55 8.24 8.50 3i1mL1 VAL 51 HA -0.16 0.18 0.97 -0.75 4.13 4.36 3i1mL1 VAL 51 HB 0.01 -0.12 -0.00 -0.04 2.12 1.96 3i1mL1 VAL 51 HG13 -0.00 0.03 -0.29 -0.04 0.97 0.67 3i1mL1 VAL 51 HG23 0.02 0.00 -0.32 -0.04 0.95 0.61 3i1mL1 CYS 52 H -0.03 0.23 0.17 -0.55 8.50 8.32 3i1mL1 CYS 52 HA -0.10 0.06 0.48 -0.75 4.58 4.27 3i1mL1 CYS 52 HB2 -0.12 0.17 -0.01 -0.04 2.97 2.97 3i1mL1 CYS 52 HB3 -0.13 0.16 0.24 -0.04 2.97 3.21 3i1mL1 ARG 53 H -0.07 0.19 0.17 -0.55 8.46 8.21 3i1mL1 ARG 53 HA -0.01 0.03 0.47 -0.75 4.34 4.07 3i1mL1 ARG 53 HB2 -0.05 -0.03 0.16 -0.04 1.90 1.94 3i1mL1 ARG 53 HB3 -0.01 -0.02 -0.07 -0.04 1.80 1.65 3i1mL1 ARG 53 HG2 0.04 0.00 -0.05 -0.04 1.67 1.62 3i1mL1 ARG 53 HG3 0.07 -0.02 0.01 -0.04 1.67 1.69 3i1mL1 ARG 53 HD2 0.09 0.03 -0.03 -0.04 3.22 3.27 3i1mL1 ARG 53 HD3 0.13 0.01 -0.02 -0.04 3.22 3.30 3i1mL1 VAL 54 H -0.03 0.31 0.00 -0.55 8.24 7.97 3i1mL1 VAL 54 HA -0.05 -0.03 1.03 -0.75 4.13 4.33 3i1mL1 VAL 54 HB -0.07 0.11 0.13 -0.04 2.12 2.25 3i1mL1 VAL 54 HG13 -0.04 -0.05 -0.22 -0.04 0.97 0.61 3i1mL1 VAL 54 HG23 -0.06 0.13 -0.36 -0.04 0.95 0.63 3i1mL1 ARG 55 H -0.03 0.13 0.13 -0.55 8.46 8.14 3i1mL1 ARG 55 HA -0.00 0.16 0.80 -0.75 4.34 4.54 3i1mL1 ARG 55 HB2 -0.01 -0.04 0.07 -0.04 1.90 1.88 3i1mL1 ARG 55 HB3 -0.01 -0.02 0.08 -0.04 1.80 1.82 3i1mL1 ARG 55 HG2 0.00 0.17 -0.17 -0.04 1.67 1.63 3i1mL1 ARG 55 HG3 0.00 0.10 -0.09 -0.04 1.67 1.64 3i1mL1 ARG 55 HD2 -0.00 -0.03 -0.04 -0.04 3.22 3.10 3i1mL1 ARG 55 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.18 3i1mL1 LEU 56 H 0.03 0.81 0.29 -0.55 8.37 8.95 3i1mL1 LEU 56 HA -0.01 0.13 0.65 -0.75 4.35 4.37 3i1mL1 LEU 56 HB2 0.08 -0.07 0.01 -0.04 1.64 1.62 3i1mL1 LEU 56 HB3 0.02 -0.09 0.03 -0.04 1.64 1.57 3i1mL1 LEU 56 HG -0.04 0.08 -0.05 -0.04 1.64 1.60 3i1mL1 LEU 56 HD13 -0.12 -0.02 -0.11 -0.04 0.93 0.63 3i1mL1 LEU 56 HD23 -0.07 -0.00 -0.35 -0.04 0.89 0.43 3i1mL1 THR 57 H 0.01 0.51 0.29 -0.55 8.28 8.54 3i1mL1 THR 57 HA 0.01 0.11 0.47 -0.75 4.39 4.23 3i1mL1 THR 57 HB 0.01 0.06 0.15 -0.04 4.32 4.50 3i1mL1 THR 57 HG23 0.02 0.03 0.15 -0.04 1.22 1.37 3i1mL1 ASN 58 H 0.06 0.04 -0.15 -0.55 8.53 7.93 3i1mL1 ASN 58 HA 0.04 0.19 0.44 -0.75 4.76 4.67 3i1mL1 ASN 58 HB2 0.13 0.04 0.14 -0.04 2.88 3.15 3i1mL1 ASN 58 HB3 0.09 0.03 0.04 -0.04 2.79 2.90 3i1mL1 ASN 58 HD21 0.09 -0.18 -0.12 -0.04 7.03 6.78 3i1mL1 ASN 58 HD22 0.15 0.04 -0.06 -0.04 7.74 7.84 3i1mL1 GLY 59 H 0.04 0.33 -0.76 -0.55 8.43 7.50 3i1mL1 GLY 59 HA2 -0.04 0.08 0.23 -0.51 4.01 3.78 3i1mL1 GLY 59 HA3 -0.11 0.16 0.58 -0.51 4.01 4.13 3i1mL1 PHE 60 H 0.20 0.04 -0.32 -0.55 8.34 7.71 3i1mL1 PHE 60 HA -0.01 0.09 0.42 -0.75 4.62 4.37 3i1mL1 PHE 60 HB2 -0.05 -0.09 0.01 -0.04 3.15 2.98 3i1mL1 PHE 60 HB3 -0.04 0.04 -0.07 -0.04 3.06 2.96 3i1mL1 PHE 60 HD2 -0.00 -0.02 -0.05 -0.04 7.28 7.17 3i1mL1 PHE 60 HE2 0.01 0.02 0.03 -0.04 7.38 7.41 3i1mL1 PHE 60 HZ 0.01 0.03 0.05 -0.04 7.32 7.37 3i1mL1 GLU 61 H 0.10 0.21 0.16 -0.55 8.60 8.52 3i1mL1 GLU 61 HA 0.02 0.20 0.92 -0.75 4.29 4.67 3i1mL1 GLU 61 HB2 0.01 0.08 0.01 -0.04 2.09 2.15 3i1mL1 GLU 61 HB3 0.02 0.01 0.15 -0.04 1.99 2.14 3i1mL1 GLU 61 HG2 0.01 -0.02 -0.28 -0.04 2.34 2.01 3i1mL1 GLU 61 HG3 -0.01 -0.09 -0.37 -0.04 2.34 1.83 3i1mL1 VAL 62 H -0.04 0.56 0.15 -0.55 8.24 8.36 3i1mL1 VAL 62 HA 0.02 0.22 1.07 -0.75 4.13 4.69 3i1mL1 VAL 62 HB -0.07 -0.03 -0.17 -0.04 2.12 1.81 3i1mL1 VAL 62 HG13 -0.42 -0.00 -0.09 -0.04 0.97 0.42 3i1mL1 VAL 62 HG23 0.08 0.07 -0.00 -0.04 0.95 1.05 3i1mL1 THR 63 H 0.05 0.18 0.17 -0.55 8.28 8.13 3i1mL1 THR 63 HA 0.01 0.23 0.79 -0.75 4.39 4.66 3i1mL1 THR 63 HB 0.05 -0.04 -0.01 -0.04 4.32 4.28 3i1mL1 THR 63 HG23 0.08 0.00 0.00 -0.04 1.22 1.26 3i1mL1 SER 64 H -0.00 0.62 0.26 -0.55 8.46 8.80 3i1mL1 SER 64 HA 0.12 0.14 0.94 -0.75 4.49 4.93 3i1mL1 SER 64 HB2 0.01 -0.07 -0.22 -0.04 3.95 3.64 3i1mL1 SER 64 HB3 -0.02 0.07 -0.09 -0.04 3.93 3.85 3i1mL1 TYR 65 H 0.05 0.64 0.37 -0.55 8.29 8.80 3i1mL1 TYR 65 HA -0.09 0.21 0.81 -0.75 4.56 4.74 3i1mL1 TYR 65 HB2 -0.27 -0.02 -0.01 -0.04 3.06 2.73 3i1mL1 TYR 65 HB3 -0.79 -0.06 0.06 -0.04 2.98 2.15 3i1mL1 TYR 65 HD2 -0.12 -0.10 -0.28 -0.04 7.15 6.61 3i1mL1 TYR 65 HE2 0.04 -0.08 -0.15 -0.04 6.85 6.62 3i1mL1 ILE 66 H -0.60 0.61 0.13 -0.55 8.25 7.84 3i1mL1 ILE 66 HA -0.01 0.07 0.92 -0.75 4.18 4.41 3i1mL1 ILE 66 HB -0.17 0.00 0.09 -0.04 1.89 1.78 3i1mL1 ILE 66 HG12 -0.19 -0.03 -0.35 -0.04 1.49 0.88 3i1mL1 ILE 66 HG13 -0.21 -0.05 -0.37 -0.04 1.21 0.54 3i1mL1 ILE 66 HG23 -0.29 0.04 -0.14 -0.04 0.93 0.50 3i1mL1 ILE 66 HD13 -0.42 0.02 -0.18 -0.04 0.88 0.26 3i1mL1 GLY 67 H 0.27 0.03 0.00 -0.55 8.43 8.18 3i1mL1 GLY 67 HA2 0.60 0.05 0.27 -0.51 4.01 4.41 3i1mL1 GLY 67 HA3 0.45 -0.04 0.28 -0.51 4.01 4.19 3i1mL1 GLY 68 H 0.29 0.02 0.12 -0.55 8.43 8.31 3i1mL1 GLY 68 HA2 -0.18 -0.03 0.34 -0.51 4.01 3.62 3i1mL1 GLY 68 HA3 0.07 0.20 0.56 -0.51 4.01 4.33 3i1mL1 GLU 69 H -0.08 0.13 0.13 -0.55 8.60 8.23 3i1mL1 GLU 69 HA -0.00 0.12 0.89 -0.75 4.29 4.55 3i1mL1 GLU 69 HB2 -0.04 0.02 0.24 -0.04 2.09 2.26 3i1mL1 GLU 69 HB3 -0.02 0.02 0.09 -0.04 1.99 2.03 3i1mL1 GLU 69 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.32 3i1mL1 GLU 69 HG3 -0.06 -0.07 0.02 -0.04 2.34 2.19 3i1mL1 GLY 70 H -0.00 0.19 -0.01 -0.55 8.43 8.06 3i1mL1 GLY 70 HA2 -0.08 -0.01 0.37 -0.51 4.01 3.78 3i1mL1 GLY 70 HA3 -0.02 0.12 0.60 -0.51 4.01 4.20 3i1mL1 HIS 71 H -0.20 0.28 0.16 -0.55 8.41 8.10 3i1mL1 HIS 71 HA 0.01 0.02 0.38 -0.75 4.63 4.28 3i1mL1 HIS 71 HB2 0.01 -0.10 -0.01 -0.04 3.26 3.12 3i1mL1 HIS 71 HB3 0.01 0.21 -0.36 -0.04 3.20 3.02 3i1mL1 HIS 71 HD2 -0.04 0.06 -0.15 -0.04 6.97 6.80 3i1mL1 HIS 71 HE1 -0.03 0.20 -0.04 -0.04 7.75 7.84 3i1mL1 ASN 72 H 0.15 0.04 0.09 -0.55 8.53 8.26 3i1mL1 ASN 72 HA 0.06 0.13 0.59 -0.75 4.76 4.79 3i1mL1 ASN 72 HB2 0.05 0.01 0.07 -0.04 2.88 2.98 3i1mL1 ASN 72 HB3 0.05 0.02 0.10 -0.04 2.79 2.92 3i1mL1 ASN 72 HD21 0.03 0.53 0.26 -0.04 7.03 7.80 3i1mL1 ASN 72 HD22 0.04 -0.01 0.14 -0.04 7.74 7.86 3i1mL1 LEU 73 H 0.06 0.06 0.08 -0.55 8.37 8.02 3i1mL1 LEU 73 HA 0.00 -0.03 0.33 -0.75 4.35 3.90 3i1mL1 LEU 73 HB2 -0.14 -0.06 -0.56 -0.04 1.64 0.85 3i1mL1 LEU 73 HB3 -0.16 0.09 -0.15 -0.04 1.64 1.38 3i1mL1 LEU 73 HG -0.25 0.02 -0.16 -0.04 1.64 1.21 3i1mL1 LEU 73 HD13 -0.06 0.01 -0.16 -0.04 0.93 0.67 3i1mL1 LEU 73 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 3i1mL1 GLN 74 H 0.00 0.07 -0.04 -0.55 8.47 7.96 3i1mL1 GLN 74 HA -0.02 0.22 0.62 -0.75 4.36 4.42 3i1mL1 GLN 74 HB2 -0.00 -0.05 0.19 -0.04 2.15 2.25 3i1mL1 GLN 74 HB3 0.02 0.14 -0.26 -0.04 2.02 1.88 3i1mL1 GLN 74 HG2 0.01 -0.02 -0.24 -0.04 2.40 2.12 3i1mL1 GLN 74 HG3 0.01 -0.02 0.02 -0.04 2.39 2.36 3i1mL1 GLN 74 HE21 0.03 -0.01 -0.12 -0.04 6.97 6.83 3i1mL1 GLN 74 HE22 0.02 -0.07 -0.12 -0.04 7.69 7.48 3i1mL1 GLU 75 H -0.04 0.08 0.12 -0.55 8.60 8.21 3i1mL1 GLU 75 HA -0.15 0.05 0.45 -0.75 4.29 3.88 3i1mL1 GLU 75 HB2 0.07 -0.25 0.13 -0.04 2.09 2.00 3i1mL1 GLU 75 HB3 -0.09 0.04 0.11 -0.04 1.99 2.02 3i1mL1 GLU 75 HG2 0.01 -0.05 0.09 -0.04 2.34 2.35 3i1mL1 GLU 75 HG3 0.04 0.00 0.07 -0.04 2.34 2.41 3i1mL1 HIS 76 H 0.09 -0.15 -0.02 -0.55 8.41 7.79 3i1mL1 HIS 76 HA -0.03 0.37 0.93 -0.75 4.63 5.14 3i1mL1 HIS 76 HB2 -0.01 -0.18 0.22 -0.04 3.26 3.25 3i1mL1 HIS 76 HB3 -0.02 0.02 0.09 -0.04 3.20 3.25 3i1mL1 HIS 76 HD2 -0.01 -0.06 0.04 -0.04 6.97 6.89 3i1mL1 HIS 76 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.66 3i1mL1 SER 77 H 0.11 -0.06 0.11 -0.55 8.46 8.07 3i1mL1 SER 77 HA 0.03 -0.13 0.43 -0.75 4.49 4.07 3i1mL1 SER 77 HB2 -0.02 0.22 0.00 -0.04 3.95 4.12 3i1mL1 SER 77 HB3 0.00 -0.08 -0.04 -0.04 3.93 3.77 3i1mL1 VAL 78 H 0.01 0.05 0.17 -0.55 8.24 7.91 3i1mL1 VAL 78 HA 0.00 0.39 0.92 -0.75 4.13 4.69 3i1mL1 VAL 78 HB 0.00 -0.12 0.21 -0.04 2.12 2.18 3i1mL1 VAL 78 HG13 0.00 0.04 -0.05 -0.04 0.97 0.92 3i1mL1 VAL 78 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.89 3i1mL1 ILE 79 H -0.01 0.39 0.18 -0.55 8.25 8.26 3i1mL1 ILE 79 HA -0.01 0.22 0.94 -0.75 4.18 4.57 3i1mL1 ILE 79 HB -0.02 -0.05 -0.02 -0.04 1.89 1.76 3i1mL1 ILE 79 HG12 -0.03 0.00 -0.20 -0.04 1.49 1.22 3i1mL1 ILE 79 HG13 -0.03 -0.08 -0.36 -0.04 1.21 0.70 3i1mL1 ILE 79 HG23 -0.04 0.06 -0.39 -0.04 0.93 0.53 3i1mL1 ILE 79 HD13 -0.05 0.03 -0.21 -0.04 0.88 0.60 3i1mL1 LEU 80 H -0.00 0.23 -0.05 -0.55 8.37 7.99 3i1mL1 LEU 80 HA -0.00 0.19 0.97 -0.75 4.35 4.76 3i1mL1 LEU 80 HB2 0.00 -0.01 -0.22 -0.04 1.64 1.37 3i1mL1 LEU 80 HB3 0.01 0.01 0.12 -0.04 1.64 1.74 3i1mL1 LEU 80 HG 0.01 0.05 -0.18 -0.04 1.64 1.48 3i1mL1 LEU 80 HD13 -0.00 0.05 -0.26 -0.04 0.93 0.67 3i1mL1 LEU 80 HD23 0.00 -0.01 -0.13 -0.04 0.89 0.72 3i1mL1 ILE 81 H -0.02 0.37 0.20 -0.55 8.25 8.26 3i1mL1 ILE 81 HA 0.03 0.15 0.47 -0.75 4.18 4.08 3i1mL1 ILE 81 HB -0.06 -0.03 0.01 -0.04 1.89 1.77 3i1mL1 ILE 81 HG12 0.06 -0.18 0.06 -0.04 1.49 1.40 3i1mL1 ILE 81 HG13 -0.05 0.03 -0.13 -0.04 1.21 1.01 3i1mL1 ILE 81 HG23 -0.09 0.10 -0.02 -0.04 0.93 0.88 3i1mL1 ILE 81 HD13 -0.66 0.01 -0.11 -0.04 0.88 0.07 3i1mL1 ARG 82 H 0.13 0.05 0.44 -0.55 8.46 8.53 3i1mL1 ARG 82 HA 0.05 0.25 1.13 -0.75 4.34 5.01 3i1mL1 ARG 82 HB2 0.03 0.02 0.03 -0.04 1.90 1.94 3i1mL1 ARG 82 HB3 0.08 0.03 0.13 -0.04 1.80 2.00 3i1mL1 ARG 82 HG2 0.02 0.20 -0.10 -0.04 1.67 1.74 3i1mL1 ARG 82 HG3 0.01 0.06 0.09 -0.04 1.67 1.78 3i1mL1 ARG 82 HD2 -0.04 0.00 0.02 -0.04 3.22 3.16 3i1mL1 ARG 82 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 3i1mL1 GLY 83 H 0.25 -0.25 0.37 -0.55 8.43 8.25 3i1mL1 GLY 83 HA2 0.02 0.09 0.58 -0.51 4.01 4.19 3i1mL1 GLY 83 HA3 0.03 0.25 0.80 -0.51 4.01 4.59 3i1mL1 GLY 84 H -0.13 0.15 0.19 -0.55 8.43 8.09 3i1mL1 GLY 84 HA2 -0.10 -0.06 0.44 -0.51 4.01 3.78 3i1mL1 GLY 84 HA3 -0.14 0.17 0.79 -0.51 4.01 4.32 3i1mL1 ARG 85 H -0.06 0.05 0.11 -0.55 8.46 8.01 3i1mL1 ARG 85 HA 0.00 0.15 0.48 -0.75 4.34 4.23 3i1mL1 ARG 85 HB2 -0.03 0.06 0.20 -0.04 1.90 2.10 3i1mL1 ARG 85 HB3 -0.07 0.02 0.13 -0.04 1.80 1.85 3i1mL1 ARG 85 HG2 -0.04 -0.00 0.03 -0.04 1.67 1.62 3i1mL1 ARG 85 HG3 -0.02 -0.06 -0.35 -0.04 1.67 1.20 3i1mL1 ARG 85 HD2 -0.02 -0.04 -0.05 -0.04 3.22 3.07 3i1mL1 ARG 85 HD3 -0.03 0.05 0.01 -0.04 3.22 3.21 3i1mL1 VAL 86 H 0.01 0.35 0.06 -0.55 8.24 8.11 3i1mL1 VAL 86 HA -0.02 0.17 0.71 -0.75 4.13 4.23 3i1mL1 VAL 86 HB 0.04 0.04 0.16 -0.04 2.12 2.31 3i1mL1 VAL 86 HG13 -0.06 -0.03 -0.10 -0.04 0.97 0.74 3i1mL1 VAL 86 HG23 -0.14 0.02 -0.35 -0.04 0.95 0.44 3i1mL1 LYS 87 H -0.01 0.19 -0.04 -0.55 8.42 8.00 3i1mL1 LYS 87 HA 0.00 -0.00 0.23 -0.75 4.32 3.80 3i1mL1 LYS 87 HB2 -0.00 0.04 0.02 -0.04 1.87 1.89 3i1mL1 LYS 87 HB3 -0.01 0.00 0.07 -0.04 1.79 1.81 3i1mL1 LYS 87 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.46 3i1mL1 LYS 87 HG3 -0.01 0.02 0.15 -0.04 1.46 1.59 3i1mL1 LYS 87 HD2 -0.01 0.00 0.02 -0.04 1.69 1.66 3i1mL1 LYS 87 HD3 -0.01 0.02 0.02 -0.04 1.68 1.67 3i1mL1 LYS 87 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 3i1mL1 LYS 87 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 3i1mL1 ASP 88 H 0.02 0.13 0.06 -0.55 8.40 8.06 3i1mL1 ASP 88 HA 0.02 -0.03 0.58 -0.75 4.63 4.45 3i1mL1 ASP 88 HB2 0.02 0.02 -1.08 -0.04 2.71 1.62 3i1mL1 ASP 88 HB3 0.05 0.01 -0.28 -0.04 2.70 2.44 3i1mL1 LEU 89 H 0.04 0.88 0.22 -0.55 8.37 8.97 3i1mL1 LEU 89 HA 0.05 0.24 0.79 -0.75 4.35 4.68 3i1mL1 LEU 89 HB2 0.10 0.06 0.19 -0.04 1.64 1.95 3i1mL1 LEU 89 HB3 0.08 -0.03 -0.02 -0.04 1.64 1.63 3i1mL1 LEU 89 HG 0.16 -0.01 -0.17 -0.04 1.64 1.58 3i1mL1 LEU 89 HD13 0.06 0.04 -0.23 -0.04 0.93 0.76 3i1mL1 LEU 89 HD23 0.14 -0.05 -0.33 -0.04 0.89 0.61 3i1mL1 PRO 90 HA 0.02 0.01 0.53 -0.51 4.44 4.50 3i1mL1 PRO 90 HB2 0.02 0.06 0.01 -0.04 2.28 2.32 3i1mL1 PRO 90 HB3 0.02 0.02 0.06 -0.04 2.02 2.07 3i1mL1 PRO 90 HG2 0.02 0.08 0.04 -0.04 2.03 2.13 3i1mL1 PRO 90 HG3 0.02 -0.01 -0.02 -0.04 2.03 1.97 3i1mL1 PRO 90 HD2 0.03 0.14 0.17 -0.04 3.68 3.98 3i1mL1 PRO 90 HD3 0.03 0.38 -0.09 -0.04 3.65 3.92 3i1mL1 GLY 91 H 0.02 0.16 0.11 -0.55 8.43 8.17 3i1mL1 GLY 91 HA2 0.04 0.00 0.31 -0.51 4.01 3.85 3i1mL1 GLY 91 HA3 0.04 0.19 0.70 -0.51 4.01 4.43 3i1mL1 VAL 92 H 0.05 0.36 -0.44 -0.55 8.24 7.66 3i1mL1 VAL 92 HA 0.11 0.16 0.68 -0.75 4.13 4.33 3i1mL1 VAL 92 HB 0.08 0.06 0.13 -0.04 2.12 2.35 3i1mL1 VAL 92 HG13 0.12 0.00 -0.23 -0.04 0.97 0.83 3i1mL1 VAL 92 HG23 0.08 0.00 -0.25 -0.04 0.95 0.74 3i1mL1 ARG 93 H 0.19 0.25 0.24 -0.55 8.46 8.58 3i1mL1 ARG 93 HA -0.11 0.08 0.86 -0.75 4.34 4.42 3i1mL1 ARG 93 HB2 -0.59 -0.02 0.03 -0.04 1.90 1.27 3i1mL1 ARG 93 HB3 -0.42 0.14 0.17 -0.04 1.80 1.65 3i1mL1 ARG 93 HG2 -0.05 -0.03 -0.49 -0.04 1.67 1.06 3i1mL1 ARG 93 HG3 0.01 0.16 -0.28 -0.04 1.67 1.53 3i1mL1 ARG 93 HD2 -0.12 0.14 -0.01 -0.04 3.22 3.19 3i1mL1 ARG 93 HD3 -0.03 -0.06 -0.07 -0.04 3.22 3.01 3i1mL1 TYR 94 H 0.27 0.13 0.19 -0.55 8.29 8.33 3i1mL1 TYR 94 HA 0.11 0.22 0.74 -0.75 4.56 4.87 3i1mL1 TYR 94 HB2 0.03 0.04 -0.02 -0.04 3.06 3.07 3i1mL1 TYR 94 HB3 0.04 -0.33 0.26 -0.04 2.98 2.90 3i1mL1 TYR 94 HD2 0.00 0.04 -0.02 -0.04 7.15 7.13 3i1mL1 TYR 94 HE2 -0.04 0.03 -0.09 -0.04 6.85 6.71 3i1mL1 HIS 95 H 0.29 0.07 0.28 -0.55 8.41 8.50 3i1mL1 HIS 95 HA 0.15 0.19 1.00 -0.75 4.63 5.21 3i1mL1 HIS 95 HB2 0.02 0.12 0.08 -0.04 3.26 3.44 3i1mL1 HIS 95 HB3 0.05 -0.06 0.04 -0.04 3.20 3.19 3i1mL1 HIS 95 HD2 -0.00 0.25 -0.54 -0.04 6.97 6.63 3i1mL1 HIS 95 HE1 -0.34 -0.04 -0.09 -0.04 7.75 7.24 3i1mL1 THR 96 H 0.13 0.32 0.18 -0.55 8.28 8.36 3i1mL1 THR 96 HA 0.05 0.17 0.71 -0.75 4.39 4.57 3i1mL1 THR 96 HB -0.01 -0.01 0.00 -0.04 4.32 4.26 3i1mL1 THR 96 HG23 -0.02 -0.03 -0.29 -0.04 1.22 0.84 3i1mL1 VAL 97 H 0.05 0.30 0.06 -0.55 8.24 8.10 3i1mL1 VAL 97 HA 0.02 -0.08 0.28 -0.75 4.13 3.59 3i1mL1 VAL 97 HB 0.01 -0.01 0.15 -0.04 2.12 2.23 3i1mL1 VAL 97 HG13 0.00 -0.02 -0.18 -0.04 0.97 0.74 3i1mL1 VAL 97 HG23 0.01 0.02 0.04 -0.04 0.95 0.99 3i1mL1 ARG 98 H 0.04 -0.07 0.05 -0.55 8.46 7.92 3i1mL1 ARG 98 HA 0.04 0.05 0.50 -0.75 4.34 4.18 3i1mL1 ARG 98 HB2 0.10 -0.24 0.09 -0.04 1.90 1.81 3i1mL1 ARG 98 HB3 0.11 0.17 0.01 -0.04 1.80 2.05 3i1mL1 ARG 98 HG2 0.11 -0.14 0.06 -0.04 1.67 1.66 3i1mL1 ARG 98 HG3 0.24 -0.01 -0.02 -0.04 1.67 1.83 3i1mL1 ARG 98 HD2 0.05 0.03 0.01 -0.04 3.22 3.27 3i1mL1 ARG 98 HD3 0.11 0.11 -0.05 -0.04 3.22 3.34 3i1mL1 GLY 99 H 0.03 0.18 0.21 -0.55 8.43 8.30 3i1mL1 GLY 99 HA2 0.03 0.05 0.09 -0.51 4.01 3.67 3i1mL1 GLY 99 HA3 0.03 0.09 0.72 -0.51 4.01 4.35 3i1mL1 ALA 100 H 0.02 0.29 0.17 -0.55 8.40 8.33 3i1mL1 ALA 100 HA 0.01 0.15 0.94 -0.75 4.34 4.69 3i1mL1 ALA 100 HB3 0.01 0.00 -0.03 -0.04 1.41 1.35 3i1mL1 LEU 101 H 0.01 0.13 0.12 -0.55 8.37 8.08 3i1mL1 LEU 101 HA 0.00 0.00 0.34 -0.75 4.35 3.95 3i1mL1 LEU 101 HB2 0.00 0.16 -0.18 -0.04 1.64 1.58 3i1mL1 LEU 101 HB3 0.00 0.07 0.39 -0.04 1.64 2.05 3i1mL1 LEU 101 HG 0.00 -0.02 -0.03 -0.04 1.64 1.55 3i1mL1 LEU 101 HD13 0.00 -0.01 -0.04 -0.04 0.93 0.84 3i1mL1 LEU 101 HD23 0.00 -0.00 -0.32 -0.04 0.89 0.53 3i1mL1 ASP 102 H 0.00 0.72 0.38 -0.55 8.40 8.95 3i1mL1 ASP 102 HA 0.01 0.11 0.56 -0.75 4.63 4.56 3i1mL1 ASP 102 HB2 0.00 0.18 0.13 -0.04 2.71 2.98 3i1mL1 ASP 102 HB3 0.01 -0.08 0.20 -0.04 2.70 2.79 3i1mL1 CYS 103 H 0.01 0.40 -0.47 -0.55 8.50 7.89 3i1mL1 CYS 103 HA 0.01 0.00 0.81 -0.75 4.58 4.65 3i1mL1 CYS 103 HB2 -0.00 -0.07 0.05 -0.04 2.97 2.91 3i1mL1 CYS 103 HB3 0.01 -0.08 0.23 -0.04 2.97 3.09 3i1mL1 SER 104 H 0.04 -0.01 0.16 -0.55 8.46 8.10 3i1mL1 SER 104 HA 0.03 0.06 0.34 -0.75 4.49 4.17 3i1mL1 SER 104 HB2 0.04 -0.01 0.11 -0.04 3.95 4.05 3i1mL1 SER 104 HB3 0.06 -0.20 0.14 -0.04 3.93 3.89 3i1mL1 GLY 105 H 0.04 0.07 0.16 -0.55 8.43 8.15 3i1mL1 GLY 105 HA2 0.07 0.18 0.76 -0.51 4.01 4.51 3i1mL1 GLY 105 HA3 0.05 0.20 0.44 -0.51 4.01 4.20 3i1mL1 VAL 106 H 0.11 0.42 0.08 -0.55 8.24 8.30 3i1mL1 VAL 106 HA 0.05 0.06 0.28 -0.75 4.13 3.78 3i1mL1 VAL 106 HB 0.04 -0.00 0.04 -0.04 2.12 2.15 3i1mL1 VAL 106 HG13 -0.06 0.02 0.01 -0.04 0.97 0.91 3i1mL1 VAL 106 HG23 0.15 0.03 0.06 -0.04 0.95 1.15 3i1mL1 LYS 107 H 0.01 0.20 0.20 -0.55 8.42 8.27 3i1mL1 LYS 107 HA 0.01 0.10 0.53 -0.75 4.32 4.21 3i1mL1 LYS 107 HB2 0.01 0.02 0.11 -0.04 1.87 1.97 3i1mL1 LYS 107 HB3 -0.00 0.03 0.19 -0.04 1.79 1.96 3i1mL1 LYS 107 HG2 -0.00 -0.02 -0.14 -0.04 1.46 1.25 3i1mL1 LYS 107 HG3 0.00 -0.02 0.03 -0.04 1.46 1.44 3i1mL1 LYS 107 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 3i1mL1 LYS 107 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 3i1mL1 LYS 107 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 3i1mL1 LYS 107 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3i1mL1 ASP 108 H 0.01 0.21 0.17 -0.55 8.40 8.23 3i1mL1 ASP 108 HA 0.00 0.03 0.31 -0.75 4.63 4.22 3i1mL1 ASP 108 HB2 -0.01 0.25 -0.29 -0.04 2.71 2.62 3i1mL1 ASP 108 HB3 -0.01 -0.04 0.05 -0.04 2.70 2.66 3i1mL1 ARG 109 H -0.01 0.18 -0.91 -0.55 8.46 7.17 3i1mL1 ARG 109 HA -0.03 -0.07 0.35 -0.75 4.34 3.84 3i1mL1 ARG 109 HB2 -0.02 0.08 -0.17 -0.04 1.90 1.75 3i1mL1 ARG 109 HB3 0.02 0.02 -0.18 -0.04 1.80 1.62 3i1mL1 ARG 109 HG2 -0.12 -0.04 -0.01 -0.04 1.67 1.47 3i1mL1 ARG 109 HG3 -0.20 -0.00 -0.06 -0.04 1.67 1.36 3i1mL1 ARG 109 HD2 0.02 -0.04 -0.35 -0.04 3.22 2.81 3i1mL1 ARG 109 HD3 -0.04 -0.21 0.01 -0.04 3.22 2.94 3i1mL1 LYS 110 H -0.00 0.02 0.20 -0.55 8.42 8.08 3i1mL1 LYS 110 HA 0.02 0.24 0.87 -0.75 4.32 4.69 3i1mL1 LYS 110 HB2 0.00 -0.04 0.06 -0.04 1.87 1.85 3i1mL1 LYS 110 HB3 0.01 -0.05 0.11 -0.04 1.79 1.81 3i1mL1 LYS 110 HG2 0.01 0.10 -0.30 -0.04 1.46 1.23 3i1mL1 LYS 110 HG3 0.00 0.21 -0.02 -0.04 1.46 1.61 3i1mL1 LYS 110 HD2 0.00 -0.05 0.00 -0.04 1.69 1.61 3i1mL1 LYS 110 HD3 0.01 -0.05 0.01 -0.04 1.68 1.60 3i1mL1 LYS 110 HE2 0.00 0.01 0.00 -0.04 2.99 2.96 3i1mL1 LYS 110 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 3i1mL1 GLN 111 H 0.01 0.09 0.04 -0.55 8.47 8.06 3i1mL1 GLN 111 HA 0.02 0.16 0.99 -0.75 4.36 4.77 3i1mL1 GLN 111 HB2 0.01 -0.02 0.10 -0.04 2.15 2.20 3i1mL1 GLN 111 HB3 0.02 0.03 -0.04 -0.04 2.02 1.99 3i1mL1 GLN 111 HG2 0.01 0.07 -0.02 -0.04 2.40 2.42 3i1mL1 GLN 111 HG3 0.01 -0.02 -0.13 -0.04 2.39 2.21 3i1mL1 GLN 111 HE21 0.01 0.01 -0.01 -0.04 6.97 6.93 3i1mL1 GLN 111 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 3i1mL1 ALA 112 H 0.04 0.15 0.10 -0.55 8.40 8.15 3i1mL1 ALA 112 HA 0.05 -0.03 0.33 -0.75 4.34 3.94 3i1mL1 ALA 112 HB3 0.09 0.07 0.10 -0.04 1.41 1.64 3i1mL1 ARG 113 H 0.06 0.06 -0.20 -0.55 8.46 7.82 3i1mL1 ARG 113 HA 0.13 0.18 0.12 -0.75 4.34 4.01 3i1mL1 ARG 113 HB2 0.04 -0.05 -0.09 -0.04 1.90 1.76 3i1mL1 ARG 113 HB3 0.05 0.05 -0.10 -0.04 1.80 1.77 3i1mL1 ARG 113 HG2 0.04 0.10 -0.55 -0.04 1.67 1.21 3i1mL1 ARG 113 HG3 0.04 -0.15 -0.43 -0.04 1.67 1.09 3i1mL1 ARG 113 HD2 0.03 0.16 -0.20 -0.04 3.22 3.16 3i1mL1 ARG 113 HD3 0.02 -0.04 -0.07 -0.04 3.22 3.10 3i1mL1 SER 114 H 0.04 -0.08 -0.26 -0.55 8.46 7.62 3i1mL1 SER 114 HA 0.02 0.05 0.29 -0.75 4.49 4.10 3i1mL1 SER 114 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 3i1mL1 SER 114 HB3 0.01 -0.07 0.02 -0.04 3.93 3.85 3i1mL1 LYS 115 H -0.01 0.04 -0.21 -0.55 8.42 7.70 3i1mL1 LYS 115 HA -0.15 0.06 0.69 -0.75 4.32 4.18 3i1mL1 LYS 115 HB2 -0.29 0.13 -0.02 -0.04 1.87 1.64 3i1mL1 LYS 115 HB3 -0.43 -0.04 0.07 -0.04 1.79 1.35 3i1mL1 LYS 115 HG2 -0.11 0.02 0.00 -0.04 1.46 1.33 3i1mL1 LYS 115 HG3 -0.05 -0.13 0.02 -0.04 1.46 1.25 3i1mL1 LYS 115 HD2 0.00 0.02 0.03 -0.04 1.69 1.71 3i1mL1 LYS 115 HD3 -0.11 0.01 0.00 -0.04 1.68 1.54 3i1mL1 LYS 115 HE2 -0.06 0.02 -0.01 -0.04 2.99 2.90 3i1mL1 LYS 115 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.88 3i1mL1 TYR 116 H -0.24 0.06 0.10 -0.55 8.29 7.66 3i1mL1 TYR 116 HA 0.05 -0.07 0.31 -0.75 4.56 4.10 3i1mL1 TYR 116 HB2 0.03 0.37 0.27 -0.04 3.06 3.69 3i1mL1 TYR 116 HB3 0.04 -0.13 0.13 -0.04 2.98 2.98 3i1mL1 TYR 116 HD2 0.05 0.24 -0.17 -0.04 7.15 7.23 3i1mL1 TYR 116 HE2 0.07 -0.07 -0.07 -0.04 6.85 6.73 3i1mL1 GLY 117 H 0.04 0.08 -0.67 -0.55 8.43 7.33 3i1mL1 GLY 117 HA2 0.04 -0.01 0.29 -0.51 4.01 3.82 3i1mL1 GLY 117 HA3 0.04 0.10 0.29 -0.51 4.01 3.93 3i1mL1 VAL 118 H 0.06 0.33 -0.13 -0.55 8.24 7.95 3i1mL1 VAL 118 HA 0.04 0.13 0.86 -0.75 4.13 4.41 3i1mL1 VAL 118 HB 0.05 -0.13 -0.09 -0.04 2.12 1.92 3i1mL1 VAL 118 HG13 0.03 0.04 -0.15 -0.04 0.97 0.84 3i1mL1 VAL 118 HG23 0.06 0.02 -0.24 -0.04 0.95 0.76 3i1mL1 LYS 119 H 0.02 0.14 0.06 -0.55 8.42 8.10 3i1mL1 LYS 119 HA 0.02 0.04 0.55 -0.75 4.32 4.18 3i1mL1 LYS 119 HB2 0.02 0.00 0.09 -0.04 1.87 1.94 3i1mL1 LYS 119 HB3 0.01 0.07 -0.03 -0.04 1.79 1.81 3i1mL1 LYS 119 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 3i1mL1 LYS 119 HG3 0.02 0.01 -0.10 -0.04 1.46 1.35 3i1mL1 LYS 119 HD2 0.02 0.02 0.00 -0.04 1.69 1.68 3i1mL1 LYS 119 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 3i1mL1 LYS 119 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 3i1mL1 LYS 119 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 3i1mL1 ARG 120 H 0.01 0.07 0.13 -0.55 8.46 8.12 3i1mL1 ARG 120 HA 0.01 0.11 0.41 -0.75 4.34 4.12 3i1mL1 ARG 120 HB2 0.01 -0.02 0.16 -0.04 1.90 2.01 3i1mL1 ARG 120 HB3 0.01 -0.08 -0.02 -0.04 1.80 1.67 3i1mL1 ARG 120 HG2 0.01 0.03 0.10 -0.04 1.67 1.76 3i1mL1 ARG 120 HG3 0.01 -0.00 0.06 -0.04 1.67 1.70 3i1mL1 ARG 120 HD2 0.01 0.04 0.02 -0.04 3.22 3.24 3i1mL1 ARG 120 HD3 0.01 0.01 0.03 -0.04 3.22 3.23 3i1mL1 PRO 121 HA 0.01 0.14 0.43 -0.51 4.44 4.51 3i1mL1 PRO 121 HB2 0.01 0.02 0.17 -0.04 2.28 2.44 3i1mL1 PRO 121 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 3i1mL1 PRO 121 HG2 0.01 -0.05 -0.06 -0.04 2.03 1.89 3i1mL1 PRO 121 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 3i1mL1 PRO 121 HD2 0.01 -0.02 0.17 -0.04 3.68 3.80 3i1mL1 PRO 121 HD3 0.01 0.27 0.10 -0.04 3.65 4.00 3i1mL1 LYS 122 H 0.01 0.39 -0.62 -0.55 8.42 7.64 3i1mL1 LYS 122 HA 0.01 -0.07 0.28 -0.75 4.32 3.78 3i1mL1 LYS 122 HB2 0.00 0.09 0.10 -0.04 1.87 2.02 3i1mL1 LYS 122 HB3 0.00 -0.02 0.04 -0.04 1.79 1.78 3i1mL1 LYS 122 HG2 0.01 0.01 0.01 -0.04 1.46 1.44 3i1mL1 LYS 122 HG3 0.01 -0.04 -0.24 -0.04 1.46 1.14 3i1mL1 LYS 122 HD2 0.00 0.02 -0.04 -0.04 1.69 1.63 3i1mL1 LYS 122 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.60 3i1mL1 LYS 122 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 3i1mL1 LYS 122 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.93 3i1mL1 ALA 123 H 0.01 -0.01 -0.11 -0.55 8.40 7.73 3i1mL1 ALA 123 HA 0.00 0.12 0.03 -0.75 4.34 3.74 3i1mL1 ALA 123 HB3 0.00 0.00 0.03 -0.04 1.41 1.41