============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 4 1.000 12.161 -6.651 0.463 -99.200 -91.000 TYR 11 0.840 6.095 -2.861 -4.797 -99.200 -91.000 PHE 12 1.000 -2.608 -5.731 -2.855 -99.200 -91.000 TYR 15 0.840 0.773 0.118 6.494 -99.200 -91.000 PHE 40 1.000 -7.089 3.843 -6.974 -99.200 -91.000 HIS 48 0.900 -6.419 -8.915 11.331 -99.200 -91.000 HIS 54 0.900 -4.541 -5.568 7.819 -99.200 -91.000 HIS 56 0.900 -4.759 -5.563 3.201 -99.200 -91.000 PHE 61 1.000 4.418 2.507 -7.066 -99.200 -91.000 TYR 65 0.840 8.837 0.926 -5.570 -99.200 -91.000 PHE 72 1.000 8.085 4.313 -1.523 -99.200 -91.000 PHE 73 1.000 5.677 0.583 -0.331 -99.200 -91.000 HIS 83 0.900 9.976 5.905 13.182 -99.200 -91.000 PHE 84 1.000 3.023 2.938 13.554 -99.200 -91.000 HIS 85 0.900 8.897 -3.893 7.719 -99.200 -91.000 TYR 100 0.840 -7.669 -3.889 -1.652 -99.200 -91.000 TRP 110 1.040 -4.405 11.394 -4.014 -99.200 -91.000 TRP6 110 1.020 -3.103 11.287 -5.965 -99.200 -91.000 PHE 113 1.000 -6.574 -0.423 -9.972 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l5iA22 SER 4 HA 0.01 -0.13 0.20 -0.75 4.49 3.82 1l5iA22 SER 4 HB2 0.01 -0.01 0.06 -0.04 3.95 3.97 1l5iA22 SER 4 HB3 0.01 0.02 0.01 -0.04 3.93 3.93 1l5iA22 GLY 5 H 0.02 0.04 0.07 -0.55 8.43 8.01 1l5iA22 GLY 5 HA2 0.03 -0.04 0.34 -0.51 4.01 3.83 1l5iA22 GLY 5 HA3 0.03 0.08 0.47 -0.51 4.01 4.08 1l5iA22 ARG 6 H 0.03 0.13 0.07 -0.55 8.46 8.15 1l5iA22 ARG 6 HA 0.07 0.22 0.95 -0.75 4.34 4.83 1l5iA22 ARG 6 HB2 0.02 -0.04 -0.03 -0.04 1.90 1.81 1l5iA22 ARG 6 HB3 0.03 0.01 -0.15 -0.04 1.80 1.65 1l5iA22 ARG 6 HG2 0.04 -0.01 -0.03 -0.04 1.67 1.63 1l5iA22 ARG 6 HG3 0.03 0.21 -0.32 -0.04 1.67 1.55 1l5iA22 ARG 6 HD2 0.02 0.13 -0.16 -0.04 3.22 3.16 1l5iA22 ARG 6 HD3 0.01 -0.06 -0.09 -0.04 3.22 3.03 1l5iA22 PHE 7 H 0.22 0.20 0.07 -0.55 8.34 8.28 1l5iA22 PHE 7 HA 0.02 0.06 0.54 -0.75 4.62 4.48 1l5iA22 PHE 7 HB2 0.03 0.02 0.06 -0.04 3.15 3.22 1l5iA22 PHE 7 HB3 0.02 0.02 0.18 -0.04 3.06 3.24 1l5iA22 PHE 7 HD2 0.04 0.04 -0.11 -0.04 7.28 7.21 1l5iA22 PHE 7 HE2 0.08 -0.07 -0.14 -0.04 7.38 7.21 1l5iA22 PHE 7 HZ 0.14 -0.02 -0.04 -0.04 7.32 7.35 1l5iA22 SER 8 H -0.21 0.29 0.20 -0.55 8.46 8.19 1l5iA22 SER 8 HA -0.33 0.09 0.92 -0.75 4.49 4.41 1l5iA22 SER 8 HB2 -0.10 -0.00 -0.03 -0.04 3.95 3.77 1l5iA22 SER 8 HB3 -0.08 0.04 -0.19 -0.04 3.93 3.67 1l5iA22 ILE 9 H -0.40 0.26 -0.29 -0.55 8.25 7.27 1l5iA22 ILE 9 HA -0.18 0.19 0.91 -0.75 4.18 4.34 1l5iA22 ILE 9 HB 0.01 0.08 0.05 -0.04 1.89 1.99 1l5iA22 ILE 9 HG12 -0.19 0.03 -0.12 -0.04 1.49 1.17 1l5iA22 ILE 9 HG13 -0.91 -0.06 -0.26 -0.04 1.21 -0.07 1l5iA22 ILE 9 HG23 -0.07 -0.00 -0.19 -0.04 0.93 0.62 1l5iA22 ILE 9 HD13 0.25 -0.01 -0.13 -0.04 0.88 0.96 1l5iA22 LYS 10 H -0.11 0.24 0.08 -0.55 8.42 8.08 1l5iA22 LYS 10 HA -0.05 0.34 0.88 -0.75 4.32 4.74 1l5iA22 LYS 10 HB2 -0.07 -0.01 -0.12 -0.04 1.87 1.63 1l5iA22 LYS 10 HB3 -0.04 -0.01 -0.04 -0.04 1.79 1.66 1l5iA22 LYS 10 HG2 -0.05 0.08 -0.24 -0.04 1.46 1.21 1l5iA22 LYS 10 HG3 -0.07 -0.04 -0.20 -0.04 1.46 1.12 1l5iA22 LYS 10 HD2 -0.02 -0.02 -0.14 -0.04 1.69 1.47 1l5iA22 LYS 10 HD3 -0.02 0.04 -0.13 -0.04 1.68 1.53 1l5iA22 LYS 10 HE2 -0.04 -0.00 -0.09 -0.04 2.99 2.83 1l5iA22 LYS 10 HE3 -0.04 -0.01 -0.09 -0.04 2.99 2.82 1l5iA22 ALA 11 H -0.03 0.67 0.18 -0.55 8.40 8.68 1l5iA22 ALA 11 HA -0.04 0.09 0.52 -0.75 4.34 4.16 1l5iA22 ALA 11 HB3 -0.39 0.02 -0.15 -0.04 1.41 0.85 1l5iA22 LYS 12 H 0.05 0.24 0.22 -0.55 8.42 8.37 1l5iA22 LYS 12 HA 0.27 0.11 0.66 -0.75 4.32 4.60 1l5iA22 LYS 12 HB2 0.15 0.22 -0.03 -0.04 1.87 2.17 1l5iA22 LYS 12 HB3 0.10 -0.07 0.02 -0.04 1.79 1.79 1l5iA22 LYS 12 HG2 0.07 0.01 0.08 -0.04 1.46 1.58 1l5iA22 LYS 12 HG3 0.10 0.04 0.00 -0.04 1.46 1.57 1l5iA22 LYS 12 HD2 0.11 -0.06 -0.14 -0.04 1.69 1.55 1l5iA22 LYS 12 HD3 0.08 0.10 -0.04 -0.04 1.68 1.78 1l5iA22 LYS 12 HE2 0.05 0.03 0.03 -0.04 2.99 3.05 1l5iA22 LYS 12 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.92 1l5iA22 ASN 13 H 0.06 0.15 0.16 -0.55 8.53 8.35 1l5iA22 ASN 13 HA 0.19 0.35 1.30 -0.75 4.76 5.85 1l5iA22 ASN 13 HB2 0.05 -0.04 0.15 -0.04 2.88 2.99 1l5iA22 ASN 13 HB3 -0.01 0.03 0.06 -0.04 2.79 2.84 1l5iA22 ASN 13 HD21 0.07 0.38 0.18 -0.04 7.03 7.63 1l5iA22 ASN 13 HD22 0.08 -0.04 0.08 -0.04 7.74 7.82 1l5iA22 TYR 14 H 0.19 0.71 0.40 -0.55 8.29 9.05 1l5iA22 TYR 14 HA 0.11 0.35 1.14 -0.75 4.56 5.41 1l5iA22 TYR 14 HB2 0.51 0.01 0.05 -0.04 3.06 3.58 1l5iA22 TYR 14 HB3 0.14 -0.01 -0.10 -0.04 2.98 2.98 1l5iA22 TYR 14 HD2 0.42 -0.02 -0.21 -0.04 7.15 7.29 1l5iA22 TYR 14 HE2 -0.01 0.09 -0.08 -0.04 6.85 6.82 1l5iA22 PHE 15 H 0.23 0.52 0.38 -0.55 8.34 8.91 1l5iA22 PHE 15 HA -0.00 0.38 1.23 -0.75 4.62 5.47 1l5iA22 PHE 15 HB2 -0.02 -0.05 0.14 -0.04 3.15 3.18 1l5iA22 PHE 15 HB3 -0.00 0.02 -0.01 -0.04 3.06 3.03 1l5iA22 PHE 15 HD2 -0.16 0.05 -0.07 -0.04 7.28 7.05 1l5iA22 PHE 15 HE2 -0.69 -0.02 -0.13 -0.04 7.38 6.49 1l5iA22 PHE 15 HZ -0.37 -0.05 -0.12 -0.04 7.32 6.74 1l5iA22 LEU 16 H 0.10 0.41 0.28 -0.55 8.37 8.61 1l5iA22 LEU 16 HA -0.17 0.46 0.97 -0.75 4.35 4.86 1l5iA22 LEU 16 HB2 0.12 -0.04 0.04 -0.04 1.64 1.71 1l5iA22 LEU 16 HB3 -0.42 0.01 -0.08 -0.04 1.64 1.12 1l5iA22 LEU 16 HG -0.41 0.05 -0.12 -0.04 1.64 1.12 1l5iA22 LEU 16 HD13 -1.25 0.03 -0.35 -0.04 0.93 -0.67 1l5iA22 LEU 16 HD23 -0.07 -0.02 -0.23 -0.04 0.89 0.52 1l5iA22 THR 17 H -0.20 0.21 0.30 -0.55 8.28 8.04 1l5iA22 THR 17 HA 0.14 0.35 1.11 -0.75 4.39 5.24 1l5iA22 THR 17 HB -0.05 -0.06 0.20 -0.04 4.32 4.36 1l5iA22 THR 17 HG23 -0.04 0.00 -0.03 -0.04 1.22 1.10 1l5iA22 TYR 18 H 0.35 0.51 0.22 -0.55 8.29 8.81 1l5iA22 TYR 18 HA -0.01 0.25 0.91 -0.75 4.56 4.95 1l5iA22 TYR 18 HB2 -0.09 -0.07 0.21 -0.04 3.06 3.07 1l5iA22 TYR 18 HB3 -0.11 0.02 -0.03 -0.04 2.98 2.83 1l5iA22 TYR 18 HD2 -0.02 0.12 -0.17 -0.04 7.15 7.04 1l5iA22 TYR 18 HE2 0.03 0.07 -0.17 -0.04 6.85 6.73 1l5iA22 PRO 19 HA -0.05 0.03 0.60 -0.51 4.44 4.51 1l5iA22 PRO 19 HB2 -0.03 0.04 -0.03 -0.04 2.28 2.22 1l5iA22 PRO 19 HB3 -0.07 -0.01 0.06 -0.04 2.02 1.97 1l5iA22 PRO 19 HG2 -0.04 0.05 0.09 -0.04 2.03 2.09 1l5iA22 PRO 19 HG3 -0.08 0.03 0.07 -0.04 2.03 2.01 1l5iA22 PRO 19 HD2 -0.01 0.11 0.22 -0.04 3.68 3.95 1l5iA22 PRO 19 HD3 -0.08 0.38 0.17 -0.04 3.65 4.07 1l5iA22 LYS 20 H -0.08 0.11 0.17 -0.55 8.42 8.06 1l5iA22 LYS 20 HA -0.05 0.12 0.38 -0.75 4.32 4.01 1l5iA22 LYS 20 HB2 0.01 0.05 -0.14 -0.04 1.87 1.74 1l5iA22 LYS 20 HB3 0.00 -0.01 0.19 -0.04 1.79 1.92 1l5iA22 LYS 20 HG2 -0.01 -0.00 0.05 -0.04 1.46 1.46 1l5iA22 LYS 20 HG3 -0.03 -0.05 0.04 -0.04 1.46 1.38 1l5iA22 LYS 20 HD2 0.00 0.03 -0.07 -0.04 1.69 1.62 1l5iA22 LYS 20 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 1l5iA22 LYS 20 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.90 1l5iA22 LYS 20 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1l5iA22 CYS 21 H -0.06 0.34 -0.35 -0.55 8.50 7.88 1l5iA22 CYS 21 HA -0.24 0.16 0.84 -0.75 4.58 4.60 1l5iA22 CYS 21 HB2 -0.02 0.07 -0.32 -0.04 2.97 2.65 1l5iA22 CYS 21 HB3 -0.13 0.02 -0.04 -0.04 2.97 2.78 1l5iA22 ASP 22 H -0.26 0.21 0.04 -0.55 8.40 7.83 1l5iA22 ASP 22 HA -0.12 0.18 0.48 -0.75 4.63 4.41 1l5iA22 ASP 22 HB2 -0.05 0.04 0.06 -0.04 2.71 2.71 1l5iA22 ASP 22 HB3 -0.06 -0.05 0.03 -0.04 2.70 2.58 1l5iA22 LEU 23 H -0.42 0.01 -0.75 -0.55 8.37 6.66 1l5iA22 LEU 23 HA -0.19 -0.00 0.43 -0.75 4.35 3.83 1l5iA22 LEU 23 HB2 -0.64 -0.00 -0.09 -0.04 1.64 0.86 1l5iA22 LEU 23 HB3 -0.45 0.03 -0.10 -0.04 1.64 1.08 1l5iA22 LEU 23 HG -0.20 0.07 -0.12 -0.04 1.64 1.34 1l5iA22 LEU 23 HD13 0.02 0.00 -0.09 -0.04 0.93 0.82 1l5iA22 LEU 23 HD23 -0.21 0.01 -0.17 -0.04 0.89 0.48 1l5iA22 THR 24 H -0.11 0.05 0.18 -0.55 8.28 7.85 1l5iA22 THR 24 HA -0.11 0.27 0.62 -0.75 4.39 4.41 1l5iA22 THR 24 HB -0.06 0.03 0.16 -0.04 4.32 4.41 1l5iA22 THR 24 HG23 -0.05 0.07 0.07 -0.04 1.22 1.27 1l5iA22 LYS 25 H -0.08 0.25 0.16 -0.55 8.42 8.20 1l5iA22 LYS 25 HA -0.12 0.16 0.41 -0.75 4.32 4.01 1l5iA22 LYS 25 HB2 -0.05 0.03 0.03 -0.04 1.87 1.84 1l5iA22 LYS 25 HB3 -0.07 0.09 0.02 -0.04 1.79 1.80 1l5iA22 LYS 25 HG2 -0.05 0.10 0.12 -0.04 1.46 1.59 1l5iA22 LYS 25 HG3 -0.05 -0.23 0.16 -0.04 1.46 1.29 1l5iA22 LYS 25 HD2 -0.02 -0.04 -0.10 -0.04 1.69 1.48 1l5iA22 LYS 25 HD3 -0.03 0.04 0.01 -0.04 1.68 1.67 1l5iA22 LYS 25 HE2 -0.02 0.21 -0.09 -0.04 2.99 3.05 1l5iA22 LYS 25 HE3 -0.03 -0.04 0.03 -0.04 2.99 2.91 1l5iA22 GLU 26 H -0.05 0.08 -0.12 -0.55 8.60 7.96 1l5iA22 GLU 26 HA -0.02 0.16 0.41 -0.75 4.29 4.08 1l5iA22 GLU 26 HB2 -0.03 -0.04 0.11 -0.04 2.09 2.08 1l5iA22 GLU 26 HB3 -0.02 0.08 -0.06 -0.04 1.99 1.94 1l5iA22 GLU 26 HG2 -0.00 0.02 0.02 -0.04 2.34 2.33 1l5iA22 GLU 26 HG3 -0.01 0.03 0.02 -0.04 2.34 2.34 1l5iA22 ASN 27 H -0.06 0.05 -0.22 -0.55 8.53 7.76 1l5iA22 ASN 27 HA -0.03 0.12 0.41 -0.75 4.76 4.51 1l5iA22 ASN 27 HB2 -0.06 0.08 0.05 -0.04 2.88 2.91 1l5iA22 ASN 27 HB3 -0.02 0.10 0.08 -0.04 2.79 2.91 1l5iA22 ASN 27 HD21 -0.02 0.04 -0.06 -0.04 7.03 6.95 1l5iA22 ASN 27 HD22 -0.02 0.06 -0.00 -0.04 7.74 7.74 1l5iA22 ALA 28 H -0.11 0.49 -0.22 -0.55 8.40 8.01 1l5iA22 ALA 28 HA -0.10 0.08 0.38 -0.75 4.34 3.94 1l5iA22 ALA 28 HB3 -0.23 0.01 -0.03 -0.04 1.41 1.13 1l5iA22 LEU 29 H -0.08 0.41 -0.45 -0.55 8.37 7.71 1l5iA22 LEU 29 HA -0.10 0.03 0.41 -0.75 4.35 3.93 1l5iA22 LEU 29 HB2 -0.04 -0.04 0.06 -0.04 1.64 1.58 1l5iA22 LEU 29 HB3 -0.04 0.01 0.25 -0.04 1.64 1.83 1l5iA22 LEU 29 HG 0.05 -0.05 -0.08 -0.04 1.64 1.51 1l5iA22 LEU 29 HD13 -0.00 0.01 -0.28 -0.04 0.93 0.62 1l5iA22 LEU 29 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 1l5iA22 SER 30 H -0.06 0.58 -0.12 -0.55 8.46 8.32 1l5iA22 SER 30 HA -0.09 0.05 0.42 -0.75 4.49 4.11 1l5iA22 SER 30 HB2 -0.04 0.04 0.16 -0.04 3.95 4.07 1l5iA22 SER 30 HB3 -0.04 -0.02 0.01 -0.04 3.93 3.85 1l5iA22 GLN 31 H -0.06 0.68 -0.11 -0.55 8.47 8.44 1l5iA22 GLN 31 HA -0.06 0.05 0.38 -0.75 4.36 3.98 1l5iA22 GLN 31 HB2 -0.05 0.01 0.15 -0.04 2.15 2.22 1l5iA22 GLN 31 HB3 -0.04 0.03 -0.07 -0.04 2.02 1.90 1l5iA22 GLN 31 HG2 -0.03 0.00 0.02 -0.04 2.40 2.35 1l5iA22 GLN 31 HG3 -0.03 -0.07 0.02 -0.04 2.39 2.27 1l5iA22 GLN 31 HE21 -0.01 -0.06 0.09 -0.04 6.97 6.95 1l5iA22 GLN 31 HE22 0.04 0.45 0.16 -0.04 7.69 8.29 1l5iA22 ILE 32 H -0.09 0.67 -0.19 -0.55 8.25 8.09 1l5iA22 ILE 32 HA -0.10 0.05 0.39 -0.75 4.18 3.76 1l5iA22 ILE 32 HB -0.10 0.10 0.16 -0.04 1.89 2.01 1l5iA22 ILE 32 HG12 -0.01 0.00 0.06 -0.04 1.49 1.51 1l5iA22 ILE 32 HG13 0.02 -0.12 -0.07 -0.04 1.21 0.99 1l5iA22 ILE 32 HG23 -0.06 -0.03 -0.16 -0.04 0.93 0.64 1l5iA22 ILE 32 HD13 0.13 -0.01 -0.08 -0.04 0.88 0.87 1l5iA22 THR 33 H -0.20 0.64 -0.24 -0.55 8.28 7.93 1l5iA22 THR 33 HA -0.48 -0.01 0.38 -0.75 4.39 3.52 1l5iA22 THR 33 HB -0.28 0.02 0.17 -0.04 4.32 4.18 1l5iA22 THR 33 HG23 -0.85 -0.04 -0.06 -0.04 1.22 0.22 1l5iA22 ASN 34 H -0.14 0.49 -0.38 -0.55 8.53 7.97 1l5iA22 ASN 34 HA -0.09 0.01 0.47 -0.75 4.76 4.39 1l5iA22 ASN 34 HB2 -0.06 0.08 0.11 -0.04 2.88 2.96 1l5iA22 ASN 34 HB3 -0.04 -0.12 0.09 -0.04 2.79 2.68 1l5iA22 ASN 34 HD21 -0.05 0.02 0.00 -0.04 7.03 6.96 1l5iA22 ASN 34 HD22 -0.04 -0.09 -0.03 -0.04 7.74 7.54 1l5iA22 LEU 35 H -0.09 0.16 -0.84 -0.55 8.37 7.05 1l5iA22 LEU 35 HA 0.05 -0.06 0.57 -0.75 4.35 4.15 1l5iA22 LEU 35 HB2 -0.12 0.03 0.31 -0.04 1.64 1.82 1l5iA22 LEU 35 HB3 0.01 -0.10 0.01 -0.04 1.64 1.52 1l5iA22 LEU 35 HG -0.41 -0.01 0.04 -0.04 1.64 1.22 1l5iA22 LEU 35 HD13 -0.07 -0.03 -0.05 -0.04 0.93 0.74 1l5iA22 LEU 35 HD23 -0.51 -0.04 -0.10 -0.04 0.89 0.20 1l5iA22 GLN 36 H 0.09 0.07 0.21 -0.55 8.47 8.29 1l5iA22 GLN 36 HA -0.03 0.14 0.52 -0.75 4.36 4.24 1l5iA22 GLN 36 HB2 -0.04 -0.02 0.11 -0.04 2.15 2.17 1l5iA22 GLN 36 HB3 -0.10 -0.01 0.01 -0.04 2.02 1.87 1l5iA22 GLN 36 HG2 -0.04 -0.02 0.04 -0.04 2.40 2.34 1l5iA22 GLN 36 HG3 -0.02 0.13 -0.03 -0.04 2.39 2.43 1l5iA22 GLN 36 HE21 -0.02 0.04 0.01 -0.04 6.97 6.96 1l5iA22 GLN 36 HE22 -0.02 -0.05 0.01 -0.04 7.69 7.59 1l5iA22 THR 37 H -0.14 0.26 0.14 -0.55 8.28 7.98 1l5iA22 THR 37 HA -0.76 0.18 0.63 -0.75 4.39 3.68 1l5iA22 THR 37 HB -0.62 0.12 -0.11 -0.04 4.32 3.67 1l5iA22 THR 37 HG23 0.11 0.05 -0.24 -0.04 1.22 1.10 1l5iA22 PRO 38 HA -0.13 0.15 0.53 -0.51 4.44 4.48 1l5iA22 PRO 38 HB2 -0.06 0.03 0.02 -0.04 2.28 2.23 1l5iA22 PRO 38 HB3 -0.10 0.04 0.10 -0.04 2.02 2.03 1l5iA22 PRO 38 HG2 0.02 -0.06 0.10 -0.04 2.03 2.05 1l5iA22 PRO 38 HG3 -0.05 0.10 0.10 -0.04 2.03 2.14 1l5iA22 PRO 38 HD2 -0.91 0.03 0.18 -0.04 3.68 2.93 1l5iA22 PRO 38 HD3 -0.73 0.20 0.18 -0.04 3.65 3.26 1l5iA22 THR 39 H -0.25 0.00 -0.25 -0.55 8.28 7.24 1l5iA22 THR 39 HA -0.01 0.22 0.79 -0.75 4.39 4.63 1l5iA22 THR 39 HB 0.00 0.07 -0.13 -0.04 4.32 4.21 1l5iA22 THR 39 HG23 -0.20 0.04 0.06 -0.04 1.22 1.08 1l5iA22 ASN 40 H 0.20 0.18 0.14 -0.55 8.53 8.51 1l5iA22 ASN 40 HA 0.09 0.16 0.40 -0.75 4.76 4.66 1l5iA22 ASN 40 HB2 0.07 0.25 0.05 -0.04 2.88 3.20 1l5iA22 ASN 40 HB3 0.11 -0.18 -0.12 -0.04 2.79 2.55 1l5iA22 ASN 40 HD21 0.10 0.08 0.01 -0.04 7.03 7.18 1l5iA22 ASN 40 HD22 0.07 0.03 0.06 -0.04 7.74 7.86 1l5iA22 LYS 41 H 0.10 0.25 0.12 -0.55 8.42 8.32 1l5iA22 LYS 41 HA -0.11 0.06 0.75 -0.75 4.32 4.26 1l5iA22 LYS 41 HB2 -0.03 0.04 0.12 -0.04 1.87 1.96 1l5iA22 LYS 41 HB3 -0.09 0.03 -0.12 -0.04 1.79 1.56 1l5iA22 LYS 41 HG2 -0.34 -0.06 -0.10 -0.04 1.46 0.92 1l5iA22 LYS 41 HG3 0.13 -0.11 -0.15 -0.04 1.46 1.29 1l5iA22 LYS 41 HD2 0.01 0.34 -0.02 -0.04 1.69 1.98 1l5iA22 LYS 41 HD3 -0.20 -0.02 -0.04 -0.04 1.68 1.39 1l5iA22 LYS 41 HE2 -0.10 0.35 -0.12 -0.04 2.99 3.09 1l5iA22 LYS 41 HE3 -0.19 -0.13 -0.15 -0.04 2.99 2.49 1l5iA22 LEU 42 H 0.01 0.41 0.35 -0.55 8.37 8.60 1l5iA22 LEU 42 HA 0.16 0.10 0.78 -0.75 4.35 4.64 1l5iA22 LEU 42 HB2 0.11 0.05 0.17 -0.04 1.64 1.93 1l5iA22 LEU 42 HB3 0.16 -0.03 0.12 -0.04 1.64 1.85 1l5iA22 LEU 42 HG 0.08 0.06 0.05 -0.04 1.64 1.79 1l5iA22 LEU 42 HD13 0.09 -0.03 -0.04 -0.04 0.93 0.90 1l5iA22 LEU 42 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.79 1l5iA22 PHE 43 H 0.22 0.28 0.31 -0.55 8.34 8.59 1l5iA22 PHE 43 HA 0.27 0.20 0.81 -0.75 4.62 5.13 1l5iA22 PHE 43 HB2 0.27 0.09 -0.73 -0.04 3.15 2.74 1l5iA22 PHE 43 HB3 0.38 -0.07 -0.04 -0.04 3.06 3.29 1l5iA22 PHE 43 HD2 0.06 -0.03 -0.32 -0.04 7.28 6.95 1l5iA22 PHE 43 HE2 -0.12 0.01 -0.13 -0.04 7.38 7.10 1l5iA22 PHE 43 HZ -0.03 0.01 -0.04 -0.04 7.32 7.22 1l5iA22 ILE 44 H -0.68 0.83 0.25 -0.55 8.25 8.10 1l5iA22 ILE 44 HA -0.32 0.14 0.93 -0.75 4.18 4.18 1l5iA22 ILE 44 HB -0.07 -0.05 0.04 -0.04 1.89 1.77 1l5iA22 ILE 44 HG12 -0.19 0.04 -0.20 -0.04 1.49 1.10 1l5iA22 ILE 44 HG13 -0.02 -0.16 -0.91 -0.04 1.21 0.07 1l5iA22 ILE 44 HG23 -0.16 0.00 -0.18 -0.04 0.93 0.56 1l5iA22 ILE 44 HD13 -0.52 0.03 -0.20 -0.04 0.88 0.15 1l5iA22 LYS 45 H -0.32 0.68 0.25 -0.55 8.42 8.49 1l5iA22 LYS 45 HA -0.26 0.24 1.13 -0.75 4.32 4.67 1l5iA22 LYS 45 HB2 -0.17 -0.05 -0.03 -0.04 1.87 1.58 1l5iA22 LYS 45 HB3 0.05 -0.03 0.16 -0.04 1.79 1.94 1l5iA22 LYS 45 HG2 -0.01 0.00 -0.09 -0.04 1.46 1.32 1l5iA22 LYS 45 HG3 -0.04 0.01 -0.20 -0.04 1.46 1.18 1l5iA22 LYS 45 HD2 0.05 0.06 0.14 -0.04 1.69 1.90 1l5iA22 LYS 45 HD3 0.34 -0.06 -0.01 -0.04 1.68 1.90 1l5iA22 LYS 45 HE2 -0.09 0.05 -0.12 -0.04 2.99 2.79 1l5iA22 LYS 45 HE3 0.01 -0.04 -0.15 -0.04 2.99 2.76 1l5iA22 ILE 46 H -0.06 0.59 0.25 -0.55 8.25 8.48 1l5iA22 ILE 46 HA 0.04 0.25 1.18 -0.75 4.18 4.89 1l5iA22 ILE 46 HB -0.04 -0.07 0.16 -0.04 1.89 1.91 1l5iA22 ILE 46 HG12 -0.03 0.03 -0.13 -0.04 1.49 1.32 1l5iA22 ILE 46 HG13 -0.07 -0.12 -0.59 -0.04 1.21 0.40 1l5iA22 ILE 46 HG23 -0.06 0.02 -0.04 -0.04 0.93 0.81 1l5iA22 ILE 46 HD13 -0.07 0.01 -0.17 -0.04 0.88 0.61 1l5iA22 CYS 47 H 0.10 0.55 0.22 -0.55 8.50 8.82 1l5iA22 CYS 47 HA -0.03 0.10 1.06 -0.75 4.58 4.96 1l5iA22 CYS 47 HB2 -0.13 0.04 -0.11 -0.04 2.97 2.73 1l5iA22 CYS 47 HB3 0.01 -0.05 -0.02 -0.04 2.97 2.87 1l5iA22 ARG 48 H -0.03 0.25 0.20 -0.55 8.46 8.33 1l5iA22 ARG 48 HA -0.10 0.09 1.09 -0.75 4.34 4.66 1l5iA22 ARG 48 HB2 -0.07 -0.10 0.11 -0.04 1.90 1.80 1l5iA22 ARG 48 HB3 -0.04 0.03 0.11 -0.04 1.80 1.86 1l5iA22 ARG 48 HG2 -0.09 0.12 0.10 -0.04 1.67 1.76 1l5iA22 ARG 48 HG3 -0.12 0.02 0.12 -0.04 1.67 1.65 1l5iA22 ARG 48 HD2 -0.06 -0.10 0.02 -0.04 3.22 3.03 1l5iA22 ARG 48 HD3 -0.05 -0.03 -0.05 -0.04 3.22 3.05 1l5iA22 GLU 49 H -0.13 0.55 0.23 -0.55 8.60 8.71 1l5iA22 GLU 49 HA 0.04 0.15 0.85 -0.75 4.29 4.57 1l5iA22 GLU 49 HB2 0.12 0.07 -0.25 -0.04 2.09 1.99 1l5iA22 GLU 49 HB3 0.18 -0.06 -0.08 -0.04 1.99 1.99 1l5iA22 GLU 49 HG2 0.18 -0.02 -0.08 -0.04 2.34 2.38 1l5iA22 GLU 49 HG3 0.26 -0.04 -0.29 -0.04 2.34 2.24 1l5iA22 LEU 50 H 0.06 0.19 0.14 -0.55 8.37 8.22 1l5iA22 LEU 50 HA 0.03 0.07 0.97 -0.75 4.35 4.66 1l5iA22 LEU 50 HB2 0.03 -0.01 0.10 -0.04 1.64 1.72 1l5iA22 LEU 50 HB3 0.04 0.09 -0.06 -0.04 1.64 1.67 1l5iA22 LEU 50 HG 0.00 0.02 -0.04 -0.04 1.64 1.58 1l5iA22 LEU 50 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.81 1l5iA22 LEU 50 HD23 -0.02 0.02 -0.24 -0.04 0.89 0.62 1l5iA22 HIS 51 H 0.10 0.55 0.26 -0.55 8.41 8.78 1l5iA22 HIS 51 HA 0.02 0.15 0.64 -0.75 4.63 4.69 1l5iA22 HIS 51 HB2 0.01 0.25 0.24 -0.04 3.26 3.71 1l5iA22 HIS 51 HB3 -0.01 -0.20 0.13 -0.04 3.20 3.08 1l5iA22 HIS 51 HD2 0.07 0.02 -0.36 -0.04 6.97 6.65 1l5iA22 HIS 51 HE1 -0.23 0.01 -0.03 -0.04 7.75 7.45 1l5iA22 GLU 52 H 0.02 0.20 0.18 -0.55 8.60 8.45 1l5iA22 GLU 52 HA 0.03 0.18 0.48 -0.75 4.29 4.22 1l5iA22 GLU 52 HB2 0.01 0.04 0.14 -0.04 2.09 2.24 1l5iA22 GLU 52 HB3 0.00 0.04 0.12 -0.04 1.99 2.12 1l5iA22 GLU 52 HG2 -0.04 -0.07 0.09 -0.04 2.34 2.28 1l5iA22 GLU 52 HG3 -0.01 0.04 -0.22 -0.04 2.34 2.10 1l5iA22 ASN 53 H 0.08 -0.02 -0.43 -0.55 8.53 7.61 1l5iA22 ASN 53 HA 0.02 0.20 0.57 -0.75 4.76 4.80 1l5iA22 ASN 53 HB2 0.08 -0.07 0.03 -0.04 2.88 2.87 1l5iA22 ASN 53 HB3 0.03 0.07 0.09 -0.04 2.79 2.94 1l5iA22 ASN 53 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 1l5iA22 ASN 53 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.71 1l5iA22 GLY 54 H 0.05 0.34 -0.49 -0.55 8.43 7.79 1l5iA22 GLY 54 HA2 0.02 0.05 0.21 -0.51 4.01 3.79 1l5iA22 GLY 54 HA3 0.02 0.14 0.53 -0.51 4.01 4.18 1l5iA22 GLU 55 H 0.06 -0.10 -0.29 -0.55 8.60 7.73 1l5iA22 GLU 55 HA -0.00 0.29 0.82 -0.75 4.29 4.64 1l5iA22 GLU 55 HB2 -0.03 0.04 0.03 -0.04 2.09 2.10 1l5iA22 GLU 55 HB3 0.02 0.07 -0.05 -0.04 1.99 1.98 1l5iA22 GLU 55 HG2 0.13 -0.20 0.04 -0.04 2.34 2.27 1l5iA22 GLU 55 HG3 -0.09 -0.01 -0.02 -0.04 2.34 2.18 1l5iA22 PRO 56 HA -0.05 0.01 0.63 -0.51 4.44 4.52 1l5iA22 PRO 56 HB2 -0.08 0.22 -0.12 -0.04 2.28 2.27 1l5iA22 PRO 56 HB3 -0.05 0.01 0.03 -0.04 2.02 1.97 1l5iA22 PRO 56 HG2 -0.05 -0.01 -0.24 -0.04 2.03 1.68 1l5iA22 PRO 56 HG3 -0.03 0.06 -0.01 -0.04 2.03 2.00 1l5iA22 PRO 56 HD2 -0.03 0.02 0.20 -0.04 3.68 3.83 1l5iA22 PRO 56 HD3 -0.02 0.34 0.29 -0.04 3.65 4.22 1l5iA22 HIS 57 H -0.07 0.40 0.43 -0.55 8.41 8.63 1l5iA22 HIS 57 HA -0.19 0.25 1.12 -0.75 4.63 5.05 1l5iA22 HIS 57 HB2 -0.68 -0.10 -0.01 -0.04 3.26 2.43 1l5iA22 HIS 57 HB3 -0.40 0.14 0.13 -0.04 3.20 3.02 1l5iA22 HIS 57 HD2 0.04 -0.03 -0.15 -0.04 6.97 6.78 1l5iA22 HIS 57 HE1 -0.52 -0.02 0.06 -0.04 7.75 7.22 1l5iA22 LEU 58 H -0.11 0.33 0.33 -0.55 8.37 8.37 1l5iA22 LEU 58 HA -0.29 0.11 1.10 -0.75 4.35 4.51 1l5iA22 LEU 58 HB2 -0.22 0.11 -0.11 -0.04 1.64 1.37 1l5iA22 LEU 58 HB3 -0.19 -0.10 0.04 -0.04 1.64 1.35 1l5iA22 LEU 58 HG -0.42 -0.03 -0.20 -0.04 1.64 0.95 1l5iA22 LEU 58 HD13 -0.11 0.00 -0.24 -0.04 0.93 0.54 1l5iA22 LEU 58 HD23 -0.16 -0.00 -0.03 -0.04 0.89 0.65 1l5iA22 HIS 59 H -0.05 0.60 0.41 -0.55 8.41 8.82 1l5iA22 HIS 59 HA 0.12 0.26 1.16 -0.75 4.63 5.42 1l5iA22 HIS 59 HB2 -0.00 0.03 0.03 -0.04 3.26 3.27 1l5iA22 HIS 59 HB3 0.29 -0.05 -0.00 -0.04 3.20 3.40 1l5iA22 HIS 59 HD2 0.29 -0.00 -0.11 -0.04 6.97 7.10 1l5iA22 HIS 59 HE1 0.05 -0.03 -0.07 -0.04 7.75 7.66 1l5iA22 ILE 60 H 0.41 0.40 0.36 -0.55 8.25 8.86 1l5iA22 ILE 60 HA 0.13 0.26 1.04 -0.75 4.18 4.86 1l5iA22 ILE 60 HB 0.25 -0.05 0.08 -0.04 1.89 2.14 1l5iA22 ILE 60 HG12 0.04 0.07 0.03 -0.04 1.49 1.59 1l5iA22 ILE 60 HG13 0.15 -0.06 -0.57 -0.04 1.21 0.69 1l5iA22 ILE 60 HG23 0.05 0.00 -0.16 -0.04 0.93 0.79 1l5iA22 ILE 60 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.66 1l5iA22 LEU 61 H -0.01 0.77 0.33 -0.55 8.37 8.92 1l5iA22 LEU 61 HA -0.49 0.30 1.08 -0.75 4.35 4.48 1l5iA22 LEU 61 HB2 -0.43 -0.00 -0.15 -0.04 1.64 1.02 1l5iA22 LEU 61 HB3 0.03 -0.02 0.13 -0.04 1.64 1.74 1l5iA22 LEU 61 HG -0.74 -0.05 -0.07 -0.04 1.64 0.74 1l5iA22 LEU 61 HD13 -0.10 -0.02 -0.17 -0.04 0.93 0.59 1l5iA22 LEU 61 HD23 -1.41 0.02 -0.03 -0.04 0.89 -0.57 1l5iA22 ILE 62 H -0.14 0.56 0.35 -0.55 8.25 8.48 1l5iA22 ILE 62 HA -0.13 0.28 1.13 -0.75 4.18 4.71 1l5iA22 ILE 62 HB 0.01 -0.04 0.08 -0.04 1.89 1.90 1l5iA22 ILE 62 HG12 -0.10 0.04 -0.07 -0.04 1.49 1.31 1l5iA22 ILE 62 HG13 -0.05 -0.19 -0.42 -0.04 1.21 0.50 1l5iA22 ILE 62 HG23 -0.50 0.02 0.03 -0.04 0.93 0.44 1l5iA22 ILE 62 HD13 0.19 0.01 -0.11 -0.04 0.88 0.94 1l5iA22 GLN 63 H -0.06 0.44 0.31 -0.55 8.47 8.61 1l5iA22 GLN 63 HA 0.13 0.35 1.22 -0.75 4.36 5.31 1l5iA22 GLN 63 HB2 0.18 0.09 0.02 -0.04 2.15 2.39 1l5iA22 GLN 63 HB3 0.30 -0.02 -0.09 -0.04 2.02 2.16 1l5iA22 GLN 63 HG2 0.78 0.00 -0.01 -0.04 2.40 3.13 1l5iA22 GLN 63 HG3 0.29 -0.17 0.35 -0.04 2.39 2.81 1l5iA22 GLN 63 HE21 0.11 0.18 -0.38 -0.04 6.97 6.84 1l5iA22 GLN 63 HE22 0.00 0.02 -0.10 -0.04 7.69 7.57 1l5iA22 PHE 64 H 0.46 0.62 0.38 -0.55 8.34 9.24 1l5iA22 PHE 64 HA 0.11 0.08 1.04 -0.75 4.62 5.10 1l5iA22 PHE 64 HB2 0.17 0.21 0.25 -0.04 3.15 3.73 1l5iA22 PHE 64 HB3 0.07 -0.20 0.30 -0.04 3.06 3.20 1l5iA22 PHE 64 HD2 0.17 0.08 -0.12 -0.04 7.28 7.36 1l5iA22 PHE 64 HE2 0.24 0.04 -0.16 -0.04 7.38 7.46 1l5iA22 PHE 64 HZ 0.17 0.04 -0.12 -0.04 7.32 7.37 1l5iA22 GLU 65 H 0.20 0.30 0.20 -0.55 8.60 8.75 1l5iA22 GLU 65 HA 0.10 0.07 0.39 -0.75 4.29 4.09 1l5iA22 GLU 65 HB2 0.10 0.02 0.05 -0.04 2.09 2.22 1l5iA22 GLU 65 HB3 0.09 -0.01 -0.02 -0.04 1.99 2.01 1l5iA22 GLU 65 HG2 0.05 0.00 0.10 -0.04 2.34 2.46 1l5iA22 GLU 65 HG3 0.05 0.01 0.01 -0.04 2.34 2.37 1l5iA22 GLY 66 H 0.17 0.03 -0.15 -0.55 8.43 7.94 1l5iA22 GLY 66 HA2 0.08 0.19 0.84 -0.51 4.01 4.61 1l5iA22 GLY 66 HA3 0.07 0.04 0.18 -0.51 4.01 3.79 1l5iA22 LYS 67 H 0.07 0.13 0.04 -0.55 8.42 8.10 1l5iA22 LYS 67 HA 0.13 0.05 0.02 -0.75 4.32 3.76 1l5iA22 LYS 67 HB2 0.04 -0.00 0.06 -0.04 1.87 1.93 1l5iA22 LYS 67 HB3 0.03 0.02 -0.21 -0.04 1.79 1.58 1l5iA22 LYS 67 HG2 0.06 -0.10 -0.17 -0.04 1.46 1.20 1l5iA22 LYS 67 HG3 0.05 0.02 -0.02 -0.04 1.46 1.47 1l5iA22 LYS 67 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 1l5iA22 LYS 67 HD3 0.00 0.05 -0.18 -0.04 1.68 1.51 1l5iA22 LYS 67 HE2 0.02 -0.08 0.03 -0.04 2.99 2.92 1l5iA22 LYS 67 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1l5iA22 TYR 68 H 0.25 0.47 0.36 -0.55 8.29 8.81 1l5iA22 TYR 68 HA -0.15 0.05 0.65 -0.75 4.56 4.37 1l5iA22 TYR 68 HB2 -0.81 -0.05 0.10 -0.04 3.06 2.26 1l5iA22 TYR 68 HB3 -0.18 0.11 0.20 -0.04 2.98 3.06 1l5iA22 TYR 68 HD2 -0.49 -0.06 -0.03 -0.04 7.15 6.53 1l5iA22 TYR 68 HE2 -0.35 0.03 -0.06 -0.04 6.85 6.43 1l5iA22 ASN 69 H 0.05 0.16 0.16 -0.55 8.53 8.35 1l5iA22 ASN 69 HA -0.19 0.32 0.97 -0.75 4.76 5.11 1l5iA22 ASN 69 HB2 -0.06 0.02 0.10 -0.04 2.88 2.91 1l5iA22 ASN 69 HB3 -0.09 -0.04 0.19 -0.04 2.79 2.82 1l5iA22 ASN 69 HD21 -0.06 -0.00 -0.11 -0.04 7.03 6.81 1l5iA22 ASN 69 HD22 -0.05 0.01 -0.05 -0.04 7.74 7.61 1l5iA22 CYS 70 H -0.25 0.72 0.19 -0.55 8.50 8.61 1l5iA22 CYS 70 HA -0.37 0.20 0.91 -0.75 4.58 4.56 1l5iA22 CYS 70 HB2 -1.23 0.04 -0.08 -0.04 2.97 1.66 1l5iA22 CYS 70 HB3 0.08 -0.04 0.13 -0.04 2.97 3.11 1l5iA22 THR 71 H -0.09 0.33 -0.22 -0.55 8.28 7.76 1l5iA22 THR 71 HA -0.28 0.15 0.83 -0.75 4.39 4.34 1l5iA22 THR 71 HB -0.12 -0.12 0.09 -0.04 4.32 4.13 1l5iA22 THR 71 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.14 1l5iA22 ASN 72 H 0.29 0.13 -0.70 -0.55 8.53 7.70 1l5iA22 ASN 72 HA 0.22 0.16 0.56 -0.75 4.76 4.94 1l5iA22 ASN 72 HB2 0.09 0.13 -0.26 -0.04 2.88 2.80 1l5iA22 ASN 72 HB3 0.11 -0.09 0.07 -0.04 2.79 2.84 1l5iA22 ASN 72 HD21 0.05 -0.01 -0.04 -0.04 7.03 6.99 1l5iA22 ASN 72 HD22 0.03 0.05 -0.05 -0.04 7.74 7.73 1l5iA22 GLN 73 H -0.04 0.25 0.03 -0.55 8.47 8.17 1l5iA22 GLN 73 HA 0.18 0.08 0.56 -0.75 4.36 4.43 1l5iA22 GLN 73 HB2 -0.14 0.11 0.14 -0.04 2.15 2.22 1l5iA22 GLN 73 HB3 -0.31 0.00 0.11 -0.04 2.02 1.78 1l5iA22 GLN 73 HG2 -0.25 -0.02 -0.02 -0.04 2.40 2.07 1l5iA22 GLN 73 HG3 -0.82 0.05 0.11 -0.04 2.39 1.69 1l5iA22 GLN 73 HE21 -0.17 0.00 0.02 -0.04 6.97 6.78 1l5iA22 GLN 73 HE22 -0.20 0.05 0.03 -0.04 7.69 7.53 1l5iA22 ARG 74 H 0.11 0.34 -0.56 -0.55 8.46 7.80 1l5iA22 ARG 74 HA -0.00 0.28 0.95 -0.75 4.34 4.81 1l5iA22 ARG 74 HB2 0.05 0.00 -0.06 -0.04 1.90 1.85 1l5iA22 ARG 74 HB3 0.03 0.06 0.00 -0.04 1.80 1.84 1l5iA22 ARG 74 HG2 -0.03 0.08 -0.35 -0.04 1.67 1.33 1l5iA22 ARG 74 HG3 0.01 -0.04 -0.16 -0.04 1.67 1.44 1l5iA22 ARG 74 HD2 0.01 0.02 -0.02 -0.04 3.22 3.19 1l5iA22 ARG 74 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.14 1l5iA22 PHE 75 H 0.20 0.13 0.16 -0.55 8.34 8.28 1l5iA22 PHE 75 HA -0.08 0.18 0.56 -0.75 4.62 4.52 1l5iA22 PHE 75 HB2 -0.10 0.01 0.11 -0.04 3.15 3.13 1l5iA22 PHE 75 HB3 -0.13 -0.03 0.19 -0.04 3.06 3.05 1l5iA22 PHE 75 HD2 -0.47 -0.06 0.00 -0.04 7.28 6.71 1l5iA22 PHE 75 HE2 -0.51 -0.10 -0.12 -0.04 7.38 6.62 1l5iA22 PHE 75 HZ -0.25 0.03 -0.23 -0.04 7.32 6.83 1l5iA22 PHE 76 H 0.09 0.01 -0.13 -0.55 8.34 7.76 1l5iA22 PHE 76 HA -0.43 0.21 0.46 -0.75 4.62 4.11 1l5iA22 PHE 76 HB2 0.01 -0.04 -0.05 -0.04 3.15 3.02 1l5iA22 PHE 76 HB3 -0.04 0.01 0.01 -0.04 3.06 3.00 1l5iA22 PHE 76 HD2 -0.02 0.01 -0.07 -0.04 7.28 7.16 1l5iA22 PHE 76 HE2 -0.08 -0.00 -0.11 -0.04 7.38 7.14 1l5iA22 PHE 76 HZ 0.29 -0.01 -0.12 -0.04 7.32 7.43 1l5iA22 ASP 77 H -0.00 0.11 -1.09 -0.55 8.40 6.87 1l5iA22 ASP 77 HA 0.09 0.11 0.44 -0.75 4.63 4.51 1l5iA22 ASP 77 HB2 -0.01 0.24 0.08 -0.04 2.71 2.98 1l5iA22 ASP 77 HB3 -0.03 -0.05 -0.06 -0.04 2.70 2.51 1l5iA22 LEU 78 H 0.19 0.39 0.35 -0.55 8.37 8.76 1l5iA22 LEU 78 HA 0.03 0.16 0.88 -0.75 4.35 4.67 1l5iA22 LEU 78 HB2 0.38 0.01 0.08 -0.04 1.64 2.07 1l5iA22 LEU 78 HB3 0.16 -0.05 -0.06 -0.04 1.64 1.65 1l5iA22 LEU 78 HG 0.08 0.10 -0.37 -0.04 1.64 1.41 1l5iA22 LEU 78 HD13 0.30 0.03 -0.09 -0.04 0.93 1.13 1l5iA22 LEU 78 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 1l5iA22 VAL 79 H -0.01 0.21 0.16 -0.55 8.24 8.06 1l5iA22 VAL 79 HA -0.22 0.13 1.08 -0.75 4.13 4.37 1l5iA22 VAL 79 HB -0.30 0.07 0.01 -0.04 2.12 1.86 1l5iA22 VAL 79 HG13 -1.04 0.02 -0.34 -0.04 0.97 -0.43 1l5iA22 VAL 79 HG23 -0.12 0.02 -0.20 -0.04 0.95 0.61 1l5iA22 SER 80 H -0.11 0.74 0.35 -0.55 8.46 8.90 1l5iA22 SER 80 HA 0.24 0.10 0.73 -0.75 4.49 4.81 1l5iA22 SER 80 HB2 0.55 0.02 0.10 -0.04 3.95 4.57 1l5iA22 SER 80 HB3 0.10 0.19 0.35 -0.04 3.93 4.53 1l5iA22 PRO 81 HA 0.02 0.17 0.45 -0.51 4.44 4.57 1l5iA22 PRO 81 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 1l5iA22 PRO 81 HB3 0.01 0.07 0.09 -0.04 2.02 2.14 1l5iA22 PRO 81 HG2 0.01 -0.02 0.06 -0.04 2.03 2.04 1l5iA22 PRO 81 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 1l5iA22 PRO 81 HD2 0.06 -0.02 0.26 -0.04 3.68 3.94 1l5iA22 PRO 81 HD3 0.07 0.40 0.40 -0.04 3.65 4.48 1l5iA22 THR 82 H 0.06 -0.07 -0.36 -0.55 8.28 7.35 1l5iA22 THR 82 HA 0.02 0.24 0.86 -0.75 4.39 4.76 1l5iA22 THR 82 HB 0.02 0.02 0.04 -0.04 4.32 4.36 1l5iA22 THR 82 HG23 0.02 -0.01 -0.15 -0.04 1.22 1.03 1l5iA22 ARG 83 H 0.06 0.02 -0.13 -0.55 8.46 7.86 1l5iA22 ARG 83 HA 0.03 0.24 0.91 -0.75 4.34 4.75 1l5iA22 ARG 83 HB2 0.06 -0.00 -0.14 -0.04 1.90 1.78 1l5iA22 ARG 83 HB3 0.09 -0.04 0.01 -0.04 1.80 1.81 1l5iA22 ARG 83 HG2 0.02 -0.03 -0.08 -0.04 1.67 1.54 1l5iA22 ARG 83 HG3 0.03 0.06 0.05 -0.04 1.67 1.76 1l5iA22 ARG 83 HD2 0.09 -0.03 -0.07 -0.04 3.22 3.17 1l5iA22 ARG 83 HD3 0.04 0.03 -0.07 -0.04 3.22 3.18 1l5iA22 SER 84 H 0.01 0.16 0.06 -0.55 8.46 8.14 1l5iA22 SER 84 HA 0.02 0.19 0.49 -0.75 4.49 4.44 1l5iA22 SER 84 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.02 1l5iA22 SER 84 HB3 -0.04 -0.00 0.24 -0.04 3.93 4.09 1l5iA22 ALA 85 H -0.04 0.66 -0.27 -0.55 8.40 8.21 1l5iA22 ALA 85 HA -0.14 0.18 0.95 -0.75 4.34 4.58 1l5iA22 ALA 85 HB3 -0.09 -0.02 -0.07 -0.04 1.41 1.19 1l5iA22 HIS 86 H -0.17 0.18 0.16 -0.55 8.41 8.04 1l5iA22 HIS 86 HA -0.45 0.12 0.98 -0.75 4.63 4.52 1l5iA22 HIS 86 HB2 -0.13 -0.02 0.05 -0.04 3.26 3.13 1l5iA22 HIS 86 HB3 -0.10 0.08 -0.07 -0.04 3.20 3.07 1l5iA22 HIS 86 HD2 -0.05 0.02 -0.08 -0.04 6.97 6.81 1l5iA22 HIS 86 HE1 -0.05 0.01 -0.13 -0.04 7.75 7.53 1l5iA22 PHE 87 H -0.04 0.79 0.37 -0.55 8.34 8.90 1l5iA22 PHE 87 HA 0.11 0.13 0.97 -0.75 4.62 5.08 1l5iA22 PHE 87 HB2 0.17 0.07 0.08 -0.04 3.15 3.42 1l5iA22 PHE 87 HB3 0.16 -0.02 -0.04 -0.04 3.06 3.12 1l5iA22 PHE 87 HD2 0.06 0.09 -0.26 -0.04 7.28 7.13 1l5iA22 PHE 87 HE2 0.02 -0.01 -0.20 -0.04 7.38 7.15 1l5iA22 PHE 87 HZ 0.02 -0.05 -0.09 -0.04 7.32 7.16 1l5iA22 HIS 88 H 0.24 0.18 0.09 -0.55 8.41 8.38 1l5iA22 HIS 88 HA 0.06 0.23 0.99 -0.75 4.63 5.16 1l5iA22 HIS 88 HB2 0.03 0.01 -0.00 -0.04 3.26 3.26 1l5iA22 HIS 88 HB3 0.03 -0.04 0.16 -0.04 3.20 3.30 1l5iA22 HIS 88 HD2 -0.03 -0.04 0.02 -0.04 6.97 6.87 1l5iA22 HIS 88 HE1 -0.08 -0.10 0.06 -0.04 7.75 7.58 1l5iA22 PRO 89 HA -0.36 0.28 0.55 -0.51 4.44 4.40 1l5iA22 PRO 89 HB2 -0.63 -0.07 -0.14 -0.04 2.28 1.40 1l5iA22 PRO 89 HB3 -1.99 -0.03 -0.19 -0.04 2.02 -0.23 1l5iA22 PRO 89 HG2 -0.02 -0.03 -0.03 -0.04 2.03 1.91 1l5iA22 PRO 89 HG3 0.06 0.05 0.03 -0.04 2.03 2.12 1l5iA22 PRO 89 HD2 0.22 0.02 0.08 -0.04 3.68 3.96 1l5iA22 PRO 89 HD3 0.19 0.32 0.13 -0.04 3.65 4.26 1l5iA22 ASN 90 H -0.26 0.37 0.37 -0.55 8.53 8.47 1l5iA22 ASN 90 HA -0.10 0.13 0.72 -0.75 4.76 4.75 1l5iA22 ASN 90 HB2 -0.11 0.05 0.28 -0.04 2.88 3.07 1l5iA22 ASN 90 HB3 -0.03 0.00 0.03 -0.04 2.79 2.75 1l5iA22 ASN 90 HD21 -0.03 -0.03 -0.01 -0.04 7.03 6.91 1l5iA22 ASN 90 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.65 1l5iA22 ILE 91 H 0.12 0.16 0.20 -0.55 8.25 8.18 1l5iA22 ILE 91 HA -0.00 0.18 0.72 -0.75 4.18 4.31 1l5iA22 ILE 91 HB 0.44 -0.02 0.12 -0.04 1.89 2.40 1l5iA22 ILE 91 HG12 0.04 -0.01 -0.11 -0.04 1.49 1.38 1l5iA22 ILE 91 HG13 0.11 0.10 -0.17 -0.04 1.21 1.21 1l5iA22 ILE 91 HG23 0.43 -0.00 -0.15 -0.04 0.93 1.17 1l5iA22 ILE 91 HD13 0.40 -0.00 -0.04 -0.04 0.88 1.20 1l5iA22 GLN 92 H 0.18 0.29 0.29 -0.55 8.47 8.69 1l5iA22 GLN 92 HA 0.11 0.16 0.92 -0.75 4.36 4.79 1l5iA22 GLN 92 HB2 0.13 0.15 0.06 -0.04 2.15 2.46 1l5iA22 GLN 92 HB3 0.09 -0.04 -0.10 -0.04 2.02 1.94 1l5iA22 GLN 92 HG2 0.05 -0.01 0.04 -0.04 2.40 2.44 1l5iA22 GLN 92 HG3 0.07 0.06 -0.32 -0.04 2.39 2.15 1l5iA22 GLN 92 HE21 0.02 0.02 -0.07 -0.04 6.97 6.89 1l5iA22 GLN 92 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.56 1l5iA22 GLY 93 H -0.02 0.19 0.11 -0.55 8.43 8.15 1l5iA22 GLY 93 HA2 -0.42 0.29 0.85 -0.51 4.01 4.21 1l5iA22 GLY 93 HA3 -0.25 -0.01 0.25 -0.51 4.01 3.49 1l5iA22 ALA 94 H -0.04 0.62 0.21 -0.55 8.40 8.65 1l5iA22 ALA 94 HA 0.06 0.04 0.63 -0.75 4.34 4.31 1l5iA22 ALA 94 HB3 0.15 -0.00 -0.01 -0.04 1.41 1.51 1l5iA22 LYS 95 H 0.01 0.14 0.14 -0.55 8.42 8.16 1l5iA22 LYS 95 HA -0.00 0.07 0.41 -0.75 4.32 4.04 1l5iA22 LYS 95 HB2 0.01 0.01 0.25 -0.04 1.87 2.10 1l5iA22 LYS 95 HB3 0.01 -0.01 0.21 -0.04 1.79 1.96 1l5iA22 LYS 95 HG2 -0.02 0.04 0.05 -0.04 1.46 1.49 1l5iA22 LYS 95 HG3 -0.01 0.04 0.13 -0.04 1.46 1.58 1l5iA22 LYS 95 HD2 -0.00 -0.02 0.08 -0.04 1.69 1.71 1l5iA22 LYS 95 HD3 -0.01 0.00 0.07 -0.04 1.68 1.70 1l5iA22 LYS 95 HE2 -0.02 0.03 0.06 -0.04 2.99 3.02 1l5iA22 LYS 95 HE3 -0.01 -0.01 0.06 -0.04 2.99 2.99 1l5iA22 SER 96 H 0.02 0.17 0.18 -0.55 8.46 8.28 1l5iA22 SER 96 HA 0.04 0.27 1.01 -0.75 4.49 5.06 1l5iA22 SER 96 HB2 0.02 0.04 -0.03 -0.04 3.95 3.94 1l5iA22 SER 96 HB3 0.02 -0.01 0.07 -0.04 3.93 3.97 1l5iA22 SER 97 H 0.06 0.26 0.09 -0.55 8.46 8.31 1l5iA22 SER 97 HA 0.04 0.03 0.38 -0.75 4.49 4.18 1l5iA22 SER 97 HB2 0.05 0.09 -0.43 -0.04 3.95 3.61 1l5iA22 SER 97 HB3 0.05 -0.24 -0.01 -0.04 3.93 3.69 1l5iA22 SER 98 H 0.05 0.21 0.19 -0.55 8.46 8.37 1l5iA22 SER 98 HA 0.11 0.24 0.68 -0.75 4.49 4.77 1l5iA22 SER 98 HB2 0.08 0.00 0.14 -0.04 3.95 4.13 1l5iA22 SER 98 HB3 0.06 0.14 0.20 -0.04 3.93 4.29 1l5iA22 ASP 99 H 0.07 0.08 -0.33 -0.55 8.40 7.67 1l5iA22 ASP 99 HA 0.07 0.06 0.27 -0.75 4.63 4.28 1l5iA22 ASP 99 HB2 0.04 0.02 0.05 -0.04 2.71 2.77 1l5iA22 ASP 99 HB3 0.06 0.04 -0.10 -0.04 2.70 2.66 1l5iA22 VAL 100 H 0.17 0.15 -0.83 -0.55 8.24 7.18 1l5iA22 VAL 100 HA 0.24 0.10 0.37 -0.75 4.13 4.08 1l5iA22 VAL 100 HB 0.21 0.04 -0.05 -0.04 2.12 2.28 1l5iA22 VAL 100 HG13 0.25 0.01 -0.09 -0.04 0.97 1.10 1l5iA22 VAL 100 HG23 0.41 0.00 0.00 -0.04 0.95 1.32 1l5iA22 LYS 101 H 0.21 0.33 0.03 -0.55 8.42 8.44 1l5iA22 LYS 101 HA 0.18 0.06 0.36 -0.75 4.32 4.16 1l5iA22 LYS 101 HB2 0.21 -0.02 0.19 -0.04 1.87 2.22 1l5iA22 LYS 101 HB3 0.12 0.00 0.10 -0.04 1.79 1.97 1l5iA22 LYS 101 HG2 0.19 0.00 0.02 -0.04 1.46 1.62 1l5iA22 LYS 101 HG3 0.12 -0.02 -0.00 -0.04 1.46 1.52 1l5iA22 LYS 101 HD2 0.06 -0.00 -0.10 -0.04 1.69 1.61 1l5iA22 LYS 101 HD3 0.07 0.02 -0.43 -0.04 1.68 1.30 1l5iA22 LYS 101 HE2 0.04 -0.03 -0.08 -0.04 2.99 2.88 1l5iA22 LYS 101 HE3 0.07 0.01 -0.05 -0.04 2.99 2.97 1l5iA22 SER 102 H 0.11 0.28 -0.24 -0.55 8.46 8.08 1l5iA22 SER 102 HA 0.06 0.05 0.32 -0.75 4.49 4.17 1l5iA22 SER 102 HB2 0.09 0.11 0.08 -0.04 3.95 4.19 1l5iA22 SER 102 HB3 0.06 0.03 -0.04 -0.04 3.93 3.94 1l5iA22 TYR 103 H 0.22 0.47 -0.20 -0.55 8.29 8.23 1l5iA22 TYR 103 HA 0.01 0.04 0.38 -0.75 4.56 4.23 1l5iA22 TYR 103 HB2 0.02 -0.05 0.07 -0.04 3.06 3.07 1l5iA22 TYR 103 HB3 0.08 0.08 0.18 -0.04 2.98 3.27 1l5iA22 TYR 103 HD2 -0.02 0.02 -0.14 -0.04 7.15 6.98 1l5iA22 TYR 103 HE2 -0.09 -0.01 -0.13 -0.04 6.85 6.57 1l5iA22 ILE 104 H 0.13 0.54 -0.30 -0.55 8.25 8.07 1l5iA22 ILE 104 HA -0.14 0.04 0.35 -0.75 4.18 3.67 1l5iA22 ILE 104 HB -0.07 0.05 0.12 -0.04 1.89 1.95 1l5iA22 ILE 104 HG12 0.02 -0.03 -0.05 -0.04 1.49 1.38 1l5iA22 ILE 104 HG13 0.10 0.04 -0.07 -0.04 1.21 1.24 1l5iA22 ILE 104 HG23 -0.11 -0.03 -0.13 -0.04 0.93 0.63 1l5iA22 ILE 104 HD13 -1.43 -0.05 -0.17 -0.04 0.88 -0.81 1l5iA22 ASP 105 H -0.00 0.42 -0.30 -0.55 8.40 7.97 1l5iA22 ASP 105 HA -0.02 0.01 0.43 -0.75 4.63 4.29 1l5iA22 ASP 105 HB2 0.01 -0.09 0.06 -0.04 2.71 2.66 1l5iA22 ASP 105 HB3 0.01 0.14 0.18 -0.04 2.70 2.99 1l5iA22 LYS 106 H -0.08 0.27 -0.47 -0.55 8.42 7.58 1l5iA22 LYS 106 HA -0.04 0.01 0.49 -0.75 4.32 4.02 1l5iA22 LYS 106 HB2 -0.14 0.12 0.21 -0.04 1.87 2.03 1l5iA22 LYS 106 HB3 -0.07 -0.05 0.12 -0.04 1.79 1.76 1l5iA22 LYS 106 HG2 -0.01 -0.05 -0.01 -0.04 1.46 1.36 1l5iA22 LYS 106 HG3 -0.01 0.06 -0.02 -0.04 1.46 1.44 1l5iA22 LYS 106 HD2 0.04 -0.09 -0.19 -0.04 1.69 1.41 1l5iA22 LYS 106 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.60 1l5iA22 LYS 106 HE2 0.05 -0.06 -0.05 -0.04 2.99 2.90 1l5iA22 LYS 106 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1l5iA22 ASP 107 H -0.05 0.56 0.11 -0.55 8.40 8.47 1l5iA22 ASP 107 HA -0.08 0.13 0.46 -0.75 4.63 4.38 1l5iA22 ASP 107 HB2 -0.02 -0.06 -0.02 -0.04 2.71 2.56 1l5iA22 ASP 107 HB3 -0.03 -0.12 0.09 -0.04 2.70 2.60 1l5iA22 GLY 108 H -0.03 -0.03 0.04 -0.55 8.43 7.87 1l5iA22 GLY 108 HA2 -0.02 -0.04 0.37 -0.51 4.01 3.82 1l5iA22 GLY 108 HA3 -0.02 0.22 0.66 -0.51 4.01 4.36 1l5iA22 ASP 109 H -0.01 0.14 0.20 -0.55 8.40 8.17 1l5iA22 ASP 109 HA -0.01 0.02 0.39 -0.75 4.63 4.28 1l5iA22 ASP 109 HB2 -0.01 0.25 -0.18 -0.04 2.71 2.73 1l5iA22 ASP 109 HB3 -0.02 -0.04 0.33 -0.04 2.70 2.94 1l5iA22 VAL 110 H -0.02 -0.08 -0.07 -0.55 8.24 7.52 1l5iA22 VAL 110 HA -0.03 0.17 1.05 -0.75 4.13 4.57 1l5iA22 VAL 110 HB -0.04 0.31 0.26 -0.04 2.12 2.60 1l5iA22 VAL 110 HG13 -0.05 -0.05 -0.15 -0.04 0.97 0.67 1l5iA22 VAL 110 HG23 -0.04 -0.05 -0.19 -0.04 0.95 0.63 1l5iA22 LEU 111 H -0.02 0.56 0.37 -0.55 8.37 8.73 1l5iA22 LEU 111 HA 0.02 0.16 0.95 -0.75 4.35 4.72 1l5iA22 LEU 111 HB2 -0.00 -0.07 -0.01 -0.04 1.64 1.52 1l5iA22 LEU 111 HB3 -0.00 -0.00 0.06 -0.04 1.64 1.65 1l5iA22 LEU 111 HG 0.04 0.01 0.06 -0.04 1.64 1.71 1l5iA22 LEU 111 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.82 1l5iA22 LEU 111 HD23 0.11 0.02 -0.19 -0.04 0.89 0.79 1l5iA22 GLU 112 H 0.06 0.21 0.21 -0.55 8.60 8.54 1l5iA22 GLU 112 HA 0.03 0.27 1.14 -0.75 4.29 4.97 1l5iA22 GLU 112 HB2 0.10 -0.04 0.11 -0.04 2.09 2.22 1l5iA22 GLU 112 HB3 0.30 0.06 0.03 -0.04 1.99 2.33 1l5iA22 GLU 112 HG2 0.16 0.04 -0.07 -0.04 2.34 2.44 1l5iA22 GLU 112 HG3 0.07 0.12 -0.53 -0.04 2.34 1.95 1l5iA22 TRP 113 H 0.00 0.64 0.36 -0.55 7.97 8.43 1l5iA22 TRP 113 HA 0.04 0.13 0.92 -0.75 4.62 4.96 1l5iA22 TRP 113 HB2 -0.05 -0.03 -0.16 -0.04 3.23 2.94 1l5iA22 TRP 113 HB3 -0.10 -0.01 0.04 -0.04 3.23 3.11 1l5iA22 TRP 113 HD1 -0.01 -0.02 -0.00 -0.04 7.22 7.15 1l5iA22 TRP 113 HE1 0.00 -0.01 0.00 -0.04 10.20 10.16 1l5iA22 TRP 113 HE3 0.01 -0.06 -0.75 -0.04 7.59 6.75 1l5iA22 TRP 113 HZ2 0.01 -0.00 0.00 -0.04 7.44 7.41 1l5iA22 TRP 113 HZ3 0.04 0.10 -0.10 -0.04 7.13 7.13 1l5iA22 TRP 113 HH2 0.02 0.02 0.01 -0.04 7.19 7.20 1l5iA22 GLY 114 H -0.90 0.09 0.16 -0.55 8.43 7.23 1l5iA22 GLY 114 HA2 -0.35 0.03 0.40 -0.51 4.01 3.58 1l5iA22 GLY 114 HA3 0.49 0.20 0.58 -0.51 4.01 4.76 1l5iA22 THR 115 H 0.18 0.44 0.24 -0.55 8.28 8.59 1l5iA22 THR 115 HA -0.05 0.12 0.95 -0.75 4.39 4.65 1l5iA22 THR 115 HB 0.00 -0.00 0.12 -0.04 4.32 4.40 1l5iA22 THR 115 HG23 -0.05 -0.00 -0.10 -0.04 1.22 1.03 1l5iA22 PHE 116 H -0.52 0.14 0.06 -0.55 8.34 7.47 1l5iA22 PHE 116 HA -0.10 0.09 0.47 -0.75 4.62 4.33 1l5iA22 PHE 116 HB2 -1.98 0.04 -0.01 -0.04 3.15 1.15 1l5iA22 PHE 116 HB3 -0.54 -0.01 -0.06 -0.04 3.06 2.42 1l5iA22 PHE 116 HD2 0.10 -0.02 -0.16 -0.04 7.28 7.17 1l5iA22 PHE 116 HE2 0.09 -0.05 -0.12 -0.04 7.38 7.26 1l5iA22 PHE 116 HZ 0.09 -0.07 -0.10 -0.04 7.32 7.20 1l5iA22 GLN 117 H -0.82 0.15 0.07 -0.55 8.47 7.31 1l5iA22 GLN 117 HA -0.20 0.18 0.81 -0.75 4.36 4.40 1l5iA22 GLN 117 HB2 -0.30 -0.03 0.11 -0.04 2.15 1.89 1l5iA22 GLN 117 HB3 -0.15 0.04 -0.02 -0.04 2.02 1.84 1l5iA22 GLN 117 HG2 -0.18 -0.05 0.03 -0.04 2.40 2.16 1l5iA22 GLN 117 HG3 -0.09 0.02 -0.01 -0.04 2.39 2.26 1l5iA22 GLN 117 HE21 -0.01 0.19 -0.07 -0.04 6.97 7.03 1l5iA22 GLN 117 HE22 -0.02 -0.03 -0.15 -0.04 7.69 7.45 1l5iA22 ILE 118 H -0.13 0.24 0.07 -0.55 8.25 7.89 1l5iA22 ILE 118 HA -0.06 0.04 0.59 -0.75 4.18 4.00 1l5iA22 ILE 118 HB -0.02 0.02 0.14 -0.04 1.89 1.99 1l5iA22 ILE 118 HG12 0.03 0.02 -0.16 -0.04 1.49 1.34 1l5iA22 ILE 118 HG13 0.02 0.03 -0.02 -0.04 1.21 1.20 1l5iA22 ILE 118 HG23 0.03 -0.00 -0.08 -0.04 0.93 0.83 1l5iA22 ILE 118 HD13 0.20 0.00 -0.08 -0.04 0.88 0.97 1l5iA22 ASP 119 H -0.04 0.30 0.29 -0.55 8.40 8.40 1l5iA22 ASP 119 HA -0.02 0.14 0.54 -0.75 4.63 4.53 1l5iA22 ASP 119 HB2 -0.03 -0.01 0.07 -0.04 2.71 2.70 1l5iA22 ASP 119 HB3 -0.05 0.11 -0.07 -0.04 2.70 2.65 1l5iA22 GLY 120 H -0.00 0.37 0.16 -0.55 8.43 8.41 1l5iA22 GLY 120 HA2 0.01 0.03 0.32 -0.51 4.01 3.86 1l5iA22 GLY 120 HA3 0.02 -0.02 0.45 -0.51 4.01 3.95 1l5iA22 ARG 121 H 0.02 0.06 0.05 -0.55 8.46 8.04 1l5iA22 ARG 121 HA 0.01 0.26 0.59 -0.75 4.34 4.43 1l5iA22 ARG 121 HB2 0.01 -0.05 0.06 -0.04 1.90 1.89 1l5iA22 ARG 121 HB3 0.01 0.03 0.08 -0.04 1.80 1.89 1l5iA22 ARG 121 HG2 0.01 0.05 0.05 -0.04 1.67 1.74 1l5iA22 ARG 121 HG3 0.01 0.00 0.01 -0.04 1.67 1.65 1l5iA22 ARG 121 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 1l5iA22 ARG 121 HD3 0.01 -0.01 0.03 -0.04 3.22 3.20