============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 3 0.840 85.872 -38.609 30.834 -99.200 -91.000 TYR 20 0.840 81.654 -46.346 13.803 -99.200 -91.000 TYR 23 0.840 73.116 -42.515 14.740 -99.200 -91.000 TRP 28 1.040 78.674 -40.476 18.635 -99.200 -91.000 TRP6 28 1.020 78.213 -42.788 18.956 -99.200 -91.000 PHE 34 1.000 70.526 -35.476 29.091 -99.200 -91.000 PHE 38 1.000 78.921 -35.073 30.349 -99.200 -91.000 TYR 53 0.840 78.346 -53.655 34.444 -99.200 -91.000 TRP 62 1.040 70.820 -57.687 25.057 -99.200 -91.000 TRP6 62 1.020 69.484 -59.584 24.682 -99.200 -91.000 TRP 63 1.040 75.109 -54.661 24.135 -99.200 -91.000 TRP6 63 1.020 75.297 -55.209 21.859 -99.200 -91.000 HIS 77 0.900 82.607 -62.036 21.907 -99.200 -91.000 TRP 108 1.040 73.476 -45.979 24.494 -99.200 -91.000 TRP6 108 1.020 74.598 -46.530 22.500 -99.200 -91.000 TRP 111 1.040 70.613 -40.335 20.770 -99.200 -91.000 TRP6 111 1.020 69.172 -41.082 19.090 -99.200 -91.000 HIS 114 0.900 66.854 -36.205 28.868 -99.200 -91.000 TRP 123 1.040 74.263 -32.077 24.258 -99.200 -91.000 TRP6 123 1.020 74.235 -31.767 26.588 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jhlA1 LYS 1 HA -0.04 -0.04 0.23 -0.75 4.32 3.72 1jhlA1 LYS 1 HB2 -0.03 -0.03 0.08 -0.04 1.87 1.85 1jhlA1 LYS 1 HB3 0.02 -0.04 0.09 -0.04 1.79 1.82 1jhlA1 LYS 1 HG2 -0.32 0.03 -0.46 -0.04 1.46 0.67 1jhlA1 LYS 1 HG3 -0.16 0.00 0.02 -0.04 1.46 1.28 1jhlA1 LYS 1 HD2 -0.12 -0.05 0.00 -0.04 1.69 1.48 1jhlA1 LYS 1 HD3 -0.22 0.13 0.00 -0.04 1.68 1.55 1jhlA1 LYS 1 HE2 -0.80 0.01 -0.16 -0.04 2.99 2.00 1jhlA1 LYS 1 HE3 -0.27 0.01 -0.01 -0.04 2.99 2.67 1jhlA1 VAL 2 H -0.06 0.14 0.16 -0.55 8.24 7.93 1jhlA1 VAL 2 HA 0.10 0.47 1.07 -0.75 4.13 5.01 1jhlA1 VAL 2 HB 0.00 -0.10 0.12 -0.04 2.12 2.10 1jhlA1 VAL 2 HG13 0.10 0.06 0.01 -0.04 0.97 1.10 1jhlA1 VAL 2 HG23 0.03 -0.01 -0.01 -0.04 0.95 0.93 1jhlA1 TYR 3 H 0.21 0.57 0.28 -0.55 8.29 8.81 1jhlA1 TYR 3 HA -0.05 0.04 0.53 -0.75 4.56 4.32 1jhlA1 TYR 3 HB2 -0.04 0.00 0.04 -0.04 3.06 3.02 1jhlA1 TYR 3 HB3 -0.28 -0.03 -0.21 -0.04 2.98 2.42 1jhlA1 TYR 3 HD2 -0.05 -0.02 -0.20 -0.04 7.15 6.85 1jhlA1 TYR 3 HE2 -0.03 0.07 -0.08 -0.04 6.85 6.78 1jhlA1 GLY 4 H -0.06 0.12 0.18 -0.55 8.43 8.13 1jhlA1 GLY 4 HA2 -0.03 0.27 0.86 -0.51 4.01 4.61 1jhlA1 GLY 4 HA3 -0.04 0.03 0.34 -0.51 4.01 3.83 1jhlA1 ARG 5 H -0.14 0.24 0.09 -0.55 8.46 8.10 1jhlA1 ARG 5 HA -0.78 0.04 0.10 -0.75 4.34 2.95 1jhlA1 ARG 5 HB2 0.08 0.11 -0.01 -0.04 1.90 2.04 1jhlA1 ARG 5 HB3 0.07 0.06 0.11 -0.04 1.80 1.99 1jhlA1 ARG 5 HG2 0.16 0.02 0.12 -0.04 1.67 1.94 1jhlA1 ARG 5 HG3 0.05 -0.16 0.10 -0.04 1.67 1.62 1jhlA1 ARG 5 HD2 0.40 0.09 0.07 -0.04 3.22 3.73 1jhlA1 ARG 5 HD3 0.34 0.01 0.04 -0.04 3.22 3.56 1jhlA1 CYS 6 H -0.03 0.13 -0.11 -0.55 8.50 7.94 1jhlA1 CYS 6 HA 0.00 0.05 0.41 -0.75 4.58 4.29 1jhlA1 CYS 6 HB2 -0.01 -0.02 0.08 -0.04 2.97 2.98 1jhlA1 CYS 6 HB3 0.00 0.05 0.03 -0.04 2.97 3.01 1jhlA1 GLU 7 H -0.02 0.08 -0.14 -0.55 8.60 7.97 1jhlA1 GLU 7 HA 0.02 0.03 0.37 -0.75 4.29 3.97 1jhlA1 GLU 7 HB2 -0.00 -0.02 0.15 -0.04 2.09 2.18 1jhlA1 GLU 7 HB3 0.04 0.07 0.23 -0.04 1.99 2.29 1jhlA1 GLU 7 HG2 0.19 0.03 -0.08 -0.04 2.34 2.44 1jhlA1 GLU 7 HG3 0.02 0.02 0.05 -0.04 2.34 2.39 1jhlA1 LEU 8 H -0.06 0.51 -0.25 -0.55 8.37 8.03 1jhlA1 LEU 8 HA -0.26 0.02 0.41 -0.75 4.35 3.77 1jhlA1 LEU 8 HB2 -0.33 -0.04 -0.04 -0.04 1.64 1.18 1jhlA1 LEU 8 HB3 -0.30 0.15 0.11 -0.04 1.64 1.56 1jhlA1 LEU 8 HG -0.18 -0.02 -0.24 -0.04 1.64 1.15 1jhlA1 LEU 8 HD13 -0.56 -0.01 -0.03 -0.04 0.93 0.30 1jhlA1 LEU 8 HD23 -0.13 0.00 -0.06 -0.04 0.89 0.66 1jhlA1 ALA 9 H -0.08 0.77 0.11 -0.55 8.40 8.66 1jhlA1 ALA 9 HA -0.02 -0.07 0.29 -0.75 4.34 3.79 1jhlA1 ALA 9 HB3 0.03 0.01 0.11 -0.04 1.41 1.51 1jhlA1 ALA 10 H -0.02 0.76 0.01 -0.55 8.40 8.60 1jhlA1 ALA 10 HA -0.02 -0.06 0.25 -0.75 4.34 3.76 1jhlA1 ALA 10 HB3 -0.01 0.03 0.12 -0.04 1.41 1.52 1jhlA1 ALA 11 H -0.05 0.51 -0.30 -0.55 8.40 8.02 1jhlA1 ALA 11 HA -0.05 0.03 0.46 -0.75 4.34 4.03 1jhlA1 ALA 11 HB3 -0.06 0.03 0.14 -0.04 1.41 1.48 1jhlA1 MET 12 H -0.10 0.54 -0.00 -0.55 8.47 8.35 1jhlA1 MET 12 HA -0.20 0.08 0.54 -0.75 4.52 4.19 1jhlA1 MET 12 HB2 -0.10 0.06 0.02 -0.04 2.15 2.09 1jhlA1 MET 12 HB3 -0.25 -0.08 -0.10 -0.04 2.03 1.56 1jhlA1 MET 12 HG2 -0.20 -0.03 -0.08 -0.04 2.63 2.28 1jhlA1 MET 12 HG3 -0.15 0.30 -0.11 -0.04 2.56 2.56 1jhlA1 MET 12 HE3 -0.13 0.00 -0.12 -0.04 2.10 1.81 1jhlA1 LYS 13 H -0.07 0.65 -0.04 -0.55 8.42 8.41 1jhlA1 LYS 13 HA -0.08 -0.13 0.67 -0.75 4.32 4.03 1jhlA1 LYS 13 HB2 -0.02 0.03 0.02 -0.04 1.87 1.86 1jhlA1 LYS 13 HB3 -0.02 0.11 0.06 -0.04 1.79 1.90 1jhlA1 LYS 13 HG2 -0.02 0.05 -0.00 -0.04 1.46 1.45 1jhlA1 LYS 13 HG3 0.00 -0.13 0.04 -0.04 1.46 1.34 1jhlA1 LYS 13 HD2 0.01 -0.07 -0.05 -0.04 1.69 1.54 1jhlA1 LYS 13 HD3 -0.00 0.15 -0.06 -0.04 1.68 1.72 1jhlA1 LYS 13 HE2 0.01 0.05 -0.03 -0.04 2.99 2.99 1jhlA1 LYS 13 HE3 0.03 -0.09 -0.01 -0.04 2.99 2.88 1jhlA1 ARG 14 H -0.05 0.75 0.11 -0.55 8.46 8.72 1jhlA1 ARG 14 HA -0.04 0.03 0.57 -0.75 4.34 4.15 1jhlA1 ARG 14 HB2 -0.03 0.10 0.22 -0.04 1.90 2.15 1jhlA1 ARG 14 HB3 -0.05 0.01 0.18 -0.04 1.80 1.90 1jhlA1 ARG 14 HG2 -0.03 -0.01 -0.01 -0.04 1.67 1.58 1jhlA1 ARG 14 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.65 1jhlA1 ARG 14 HD2 -0.03 -0.01 0.00 -0.04 3.22 3.14 1jhlA1 ARG 14 HD3 -0.02 -0.03 -0.00 -0.04 3.22 3.13 1jhlA1 MET 15 H -0.11 0.29 -0.48 -0.55 8.47 7.62 1jhlA1 MET 15 HA -0.09 0.11 0.51 -0.75 4.52 4.29 1jhlA1 MET 15 HB2 -0.13 0.30 0.21 -0.04 2.15 2.49 1jhlA1 MET 15 HB3 -0.20 -0.03 0.09 -0.04 2.03 1.85 1jhlA1 MET 15 HG2 -0.15 -0.01 0.06 -0.04 2.63 2.50 1jhlA1 MET 15 HG3 -0.10 0.02 0.04 -0.04 2.56 2.48 1jhlA1 MET 15 HE3 -0.12 -0.01 -0.07 -0.04 2.10 1.87 1jhlA1 GLY 16 H -0.10 0.38 -0.78 -0.55 8.43 7.39 1jhlA1 GLY 16 HA2 -0.06 0.03 0.25 -0.51 4.01 3.72 1jhlA1 GLY 16 HA3 -0.08 0.04 0.42 -0.51 4.01 3.89 1jhlA1 LEU 17 H -0.24 0.50 0.09 -0.55 8.37 8.17 1jhlA1 LEU 17 HA -0.34 0.18 0.58 -0.75 4.35 4.02 1jhlA1 LEU 17 HB2 -0.57 0.11 -0.06 -0.04 1.64 1.08 1jhlA1 LEU 17 HB3 -0.91 -0.11 -0.05 -0.04 1.64 0.53 1jhlA1 LEU 17 HG -3.15 -0.06 -0.03 -0.04 1.64 -1.64 1jhlA1 LEU 17 HD13 -0.84 0.02 -0.08 -0.04 0.93 -0.02 1jhlA1 LEU 17 HD23 -0.75 -0.01 -0.07 -0.04 0.89 0.01 1jhlA1 ASP 18 H -0.09 0.09 -0.13 -0.55 8.40 7.73 1jhlA1 ASP 18 HA 0.18 -0.08 0.27 -0.75 4.63 4.25 1jhlA1 ASP 18 HB2 0.04 -0.05 0.09 -0.04 2.71 2.74 1jhlA1 ASP 18 HB3 0.03 0.11 0.12 -0.04 2.70 2.91 1jhlA1 ASN 19 H 0.35 0.53 0.34 -0.55 8.53 9.20 1jhlA1 ASN 19 HA 0.20 -0.03 -0.34 -0.75 4.76 3.83 1jhlA1 ASN 19 HB2 0.09 -0.09 -0.69 -0.04 2.88 2.14 1jhlA1 ASN 19 HB3 0.06 0.07 0.00 -0.04 2.79 2.88 1jhlA1 ASN 19 HD21 0.01 0.02 -0.06 -0.04 7.03 6.97 1jhlA1 ASN 19 HD22 0.02 0.03 0.00 -0.04 7.74 7.75 1jhlA1 TYR 20 H 0.28 0.42 -0.62 -0.55 8.29 7.82 1jhlA1 TYR 20 HA 0.04 0.03 0.43 -0.75 4.56 4.31 1jhlA1 TYR 20 HB2 -0.07 0.28 0.06 -0.04 3.06 3.29 1jhlA1 TYR 20 HB3 -0.01 0.04 0.11 -0.04 2.98 3.08 1jhlA1 TYR 20 HD2 0.07 0.01 -0.08 -0.04 7.15 7.11 1jhlA1 TYR 20 HE2 0.03 0.03 -0.03 -0.04 6.85 6.84 1jhlA1 ARG 21 H -0.49 0.16 0.16 -0.55 8.46 7.74 1jhlA1 ARG 21 HA -0.19 0.03 0.26 -0.75 4.34 3.69 1jhlA1 ARG 21 HB2 -0.20 -0.03 -0.23 -0.04 1.90 1.39 1jhlA1 ARG 21 HB3 0.16 0.02 0.10 -0.04 1.80 2.04 1jhlA1 ARG 21 HG2 0.05 0.17 -0.02 -0.04 1.67 1.83 1jhlA1 ARG 21 HG3 -0.06 -0.04 0.10 -0.04 1.67 1.63 1jhlA1 ARG 21 HD2 -0.16 -0.04 0.06 -0.04 3.22 3.04 1jhlA1 ARG 21 HD3 -0.25 -0.00 0.02 -0.04 3.22 2.95 1jhlA1 GLY 22 H -0.07 0.38 -0.59 -0.55 8.43 7.60 1jhlA1 GLY 22 HA2 -0.10 0.01 0.21 -0.51 4.01 3.63 1jhlA1 GLY 22 HA3 -0.29 0.08 0.49 -0.51 4.01 3.77 1jhlA1 TYR 23 H 0.15 0.56 -0.46 -0.55 8.29 7.99 1jhlA1 TYR 23 HA -0.01 0.03 0.80 -0.75 4.56 4.62 1jhlA1 TYR 23 HB2 0.16 0.21 0.12 -0.04 3.06 3.51 1jhlA1 TYR 23 HB3 -0.56 -0.08 0.04 -0.04 2.98 2.34 1jhlA1 TYR 23 HD2 -0.07 0.02 -0.02 -0.04 7.15 7.04 1jhlA1 TYR 23 HE2 -0.08 0.02 0.04 -0.04 6.85 6.79 1jhlA1 SER 24 H 0.17 0.16 0.14 -0.55 8.46 8.39 1jhlA1 SER 24 HA 0.23 0.07 0.49 -0.75 4.49 4.52 1jhlA1 SER 24 HB2 0.14 -0.08 0.13 -0.04 3.95 4.10 1jhlA1 SER 24 HB3 0.12 0.16 0.09 -0.04 3.93 4.26 1jhlA1 LEU 25 H 0.19 0.17 0.12 -0.55 8.37 8.30 1jhlA1 LEU 25 HA 0.46 0.16 0.08 -0.75 4.35 4.29 1jhlA1 LEU 25 HB2 0.14 0.01 0.13 -0.04 1.64 1.88 1jhlA1 LEU 25 HB3 0.16 0.04 -0.10 -0.04 1.64 1.70 1jhlA1 LEU 25 HG 0.07 0.02 -0.01 -0.04 1.64 1.67 1jhlA1 LEU 25 HD13 0.05 0.03 -0.09 -0.04 0.93 0.89 1jhlA1 LEU 25 HD23 0.07 0.01 -0.16 -0.04 0.89 0.78 1jhlA1 GLY 26 H 0.19 0.08 -0.11 -0.55 8.43 8.04 1jhlA1 GLY 26 HA2 0.29 0.06 0.29 -0.51 4.01 4.14 1jhlA1 GLY 26 HA3 0.24 0.03 0.06 -0.51 4.01 3.84 1jhlA1 ASN 27 H 0.11 0.13 -0.59 -0.55 8.53 7.64 1jhlA1 ASN 27 HA 0.11 -0.01 0.17 -0.75 4.76 4.28 1jhlA1 ASN 27 HB2 -0.37 0.30 0.03 -0.04 2.88 2.80 1jhlA1 ASN 27 HB3 -0.65 0.03 -0.03 -0.04 2.79 2.11 1jhlA1 ASN 27 HD21 0.23 0.04 0.04 -0.04 7.03 7.30 1jhlA1 ASN 27 HD22 0.14 -0.06 0.02 -0.04 7.74 7.80 1jhlA1 TRP 28 H -0.25 0.40 0.01 -0.55 7.97 7.57 1jhlA1 TRP 28 HA -0.31 0.03 0.45 -0.75 4.62 4.04 1jhlA1 TRP 28 HB2 -0.08 0.05 0.04 -0.04 3.23 3.20 1jhlA1 TRP 28 HB3 -0.18 -0.03 -0.03 -0.04 3.23 2.95 1jhlA1 TRP 28 HD1 0.01 -0.13 -0.19 -0.04 7.22 6.86 1jhlA1 TRP 28 HE1 0.09 0.45 0.05 -0.04 10.20 10.75 1jhlA1 TRP 28 HE3 -0.41 -0.06 -0.01 -0.04 7.59 7.07 1jhlA1 TRP 28 HZ2 0.18 0.14 -0.00 -0.04 7.44 7.72 1jhlA1 TRP 28 HZ3 -0.44 -0.00 -0.08 -0.04 7.13 6.57 1jhlA1 TRP 28 HH2 0.02 0.04 -0.09 -0.04 7.19 7.13 1jhlA1 VAL 29 H 0.14 0.42 -0.24 -0.55 8.24 8.01 1jhlA1 VAL 29 HA 0.04 0.02 0.36 -0.75 4.13 3.80 1jhlA1 VAL 29 HB 0.19 0.07 -0.00 -0.04 2.12 2.34 1jhlA1 VAL 29 HG13 0.16 0.02 -0.07 -0.04 0.97 1.04 1jhlA1 VAL 29 HG23 0.12 0.03 -0.17 -0.04 0.95 0.89 1jhlA1 CYS 30 H -0.19 0.65 0.08 -0.55 8.50 8.49 1jhlA1 CYS 30 HA -1.36 0.03 0.49 -0.75 4.58 2.99 1jhlA1 CYS 30 HB2 -0.70 -0.03 0.09 -0.04 2.97 2.29 1jhlA1 CYS 30 HB3 -0.11 0.03 0.09 -0.04 2.97 2.94 1jhlA1 ALA 31 H -0.12 0.58 -0.24 -0.55 8.40 8.07 1jhlA1 ALA 31 HA 0.04 0.01 0.11 -0.75 4.34 3.74 1jhlA1 ALA 31 HB3 -0.26 0.00 0.03 -0.04 1.41 1.15 1jhlA1 ALA 32 H -0.14 0.43 -0.21 -0.55 8.40 7.93 1jhlA1 ALA 32 HA -0.11 0.15 0.43 -0.75 4.34 4.05 1jhlA1 ALA 32 HB3 0.02 0.00 0.07 -0.04 1.41 1.47 1jhlA1 LYS 33 H -0.33 0.48 -0.23 -0.55 8.42 7.79 1jhlA1 LYS 33 HA -1.14 -0.12 0.44 -0.75 4.32 2.74 1jhlA1 LYS 33 HB2 -1.03 -0.04 0.10 -0.04 1.87 0.86 1jhlA1 LYS 33 HB3 -1.07 0.23 0.18 -0.04 1.79 1.09 1jhlA1 LYS 33 HG2 -1.32 -0.02 -0.03 -0.04 1.46 0.04 1jhlA1 LYS 33 HG3 -2.04 0.05 -0.33 -0.04 1.46 -0.90 1jhlA1 LYS 33 HD2 -1.48 -0.08 0.05 -0.04 1.69 0.14 1jhlA1 LYS 33 HD3 -0.55 -0.03 -0.01 -0.04 1.68 1.05 1jhlA1 LYS 33 HE2 -0.70 0.03 -0.06 -0.04 2.99 2.22 1jhlA1 LYS 33 HE3 -0.53 0.00 0.02 -0.04 2.99 2.45 1jhlA1 PHE 34 H -0.35 0.40 -0.13 -0.55 8.34 7.70 1jhlA1 PHE 34 HA -0.23 0.14 0.69 -0.75 4.62 4.46 1jhlA1 PHE 34 HB2 -0.19 0.01 0.01 -0.04 3.15 2.95 1jhlA1 PHE 34 HB3 -0.12 -0.05 0.03 -0.04 3.06 2.88 1jhlA1 PHE 34 HD2 -0.44 0.08 -0.02 -0.04 7.28 6.86 1jhlA1 PHE 34 HE2 -0.27 -0.04 -0.04 -0.04 7.38 6.99 1jhlA1 PHE 34 HZ 0.08 -0.03 -0.04 -0.04 7.32 7.29 1jhlA1 GLU 35 H -0.04 0.57 -0.04 -0.55 8.60 8.55 1jhlA1 GLU 35 HA 0.10 -0.00 0.51 -0.75 4.29 4.13 1jhlA1 GLU 35 HB2 -0.01 0.18 0.20 -0.04 2.09 2.42 1jhlA1 GLU 35 HB3 0.11 -0.07 -0.06 -0.04 1.99 1.94 1jhlA1 GLU 35 HG2 0.18 -0.11 -0.04 -0.04 2.34 2.34 1jhlA1 GLU 35 HG3 0.26 -0.01 -0.09 -0.04 2.34 2.46 1jhlA1 SER 36 H -0.06 0.55 0.24 -0.55 8.46 8.64 1jhlA1 SER 36 HA -0.01 0.31 1.09 -0.75 4.49 5.12 1jhlA1 SER 36 HB2 0.03 -0.03 0.03 -0.04 3.95 3.94 1jhlA1 SER 36 HB3 0.03 0.18 -0.20 -0.04 3.93 3.91 1jhlA1 ASN 37 H -0.26 0.25 -0.15 -0.55 8.53 7.82 1jhlA1 ASN 37 HA -0.58 0.06 0.42 -0.75 4.76 3.91 1jhlA1 ASN 37 HB2 -0.17 0.04 -0.25 -0.04 2.88 2.46 1jhlA1 ASN 37 HB3 -0.10 0.11 0.14 -0.04 2.79 2.89 1jhlA1 ASN 37 HD21 -0.13 -0.07 0.03 -0.04 7.03 6.82 1jhlA1 ASN 37 HD22 -0.17 -0.01 0.06 -0.04 7.74 7.58 1jhlA1 PHE 38 H -0.16 0.16 -0.20 -0.55 8.34 7.59 1jhlA1 PHE 38 HA -0.00 -0.06 0.18 -0.75 4.62 3.98 1jhlA1 PHE 38 HB2 0.02 0.22 -0.02 -0.04 3.15 3.33 1jhlA1 PHE 38 HB3 0.13 -0.17 0.18 -0.04 3.06 3.16 1jhlA1 PHE 38 HD2 -0.04 0.06 -0.08 -0.04 7.28 7.19 1jhlA1 PHE 38 HE2 -0.06 0.06 0.02 -0.04 7.38 7.36 1jhlA1 PHE 38 HZ 0.03 0.02 -0.00 -0.04 7.32 7.32 1jhlA1 ASN 39 H 0.10 0.15 -0.32 -0.55 8.53 7.91 1jhlA1 ASN 39 HA 0.13 0.34 1.10 -0.75 4.76 5.57 1jhlA1 ASN 39 HB2 0.05 0.20 -0.21 -0.04 2.88 2.88 1jhlA1 ASN 39 HB3 0.05 0.00 0.09 -0.04 2.79 2.89 1jhlA1 ASN 39 HD21 0.03 -0.03 -0.08 -0.04 7.03 6.91 1jhlA1 ASN 39 HD22 0.04 0.06 -0.05 -0.04 7.74 7.74 1jhlA1 THR 40 H 0.18 0.62 0.18 -0.55 8.28 8.71 1jhlA1 THR 40 HA 0.09 -0.23 0.43 -0.75 4.39 3.93 1jhlA1 THR 40 HB 0.10 0.21 0.01 -0.04 4.32 4.59 1jhlA1 THR 40 HG23 0.21 -0.04 -0.07 -0.04 1.22 1.28 1jhlA1 GLY 41 H 0.07 0.11 -0.50 -0.55 8.43 7.57 1jhlA1 GLY 41 HA2 0.07 0.13 0.51 -0.51 4.01 4.21 1jhlA1 GLY 41 HA3 0.05 0.02 0.22 -0.51 4.01 3.79 1jhlA1 ALA 42 H 0.06 0.38 -0.25 -0.55 8.40 8.04 1jhlA1 ALA 42 HA 0.03 0.03 0.46 -0.75 4.34 4.10 1jhlA1 ALA 42 HB3 0.03 0.03 -0.00 -0.04 1.41 1.43 1jhlA1 THR 43 H -0.00 0.22 0.22 -0.55 8.28 8.17 1jhlA1 THR 43 HA -0.14 0.35 0.79 -0.75 4.39 4.64 1jhlA1 THR 43 HB -0.02 -0.03 0.05 -0.04 4.32 4.28 1jhlA1 THR 43 HG23 -0.11 -0.03 -0.08 -0.04 1.22 0.96 1jhlA1 ASN 44 H -0.17 0.27 0.26 -0.55 8.53 8.34 1jhlA1 ASN 44 HA -0.04 0.09 0.43 -0.75 4.76 4.49 1jhlA1 ASN 44 HB2 -0.01 0.19 -0.09 -0.04 2.88 2.93 1jhlA1 ASN 44 HB3 -0.01 -0.11 -0.05 -0.04 2.79 2.58 1jhlA1 ASN 44 HD21 0.00 0.00 0.06 -0.04 7.03 7.05 1jhlA1 ASN 44 HD22 -0.01 0.06 0.15 -0.04 7.74 7.91 1jhlA1 ARG 45 H -0.03 0.30 0.12 -0.55 8.46 8.29 1jhlA1 ARG 45 HA -0.05 0.10 0.72 -0.75 4.34 4.36 1jhlA1 ARG 45 HB2 -0.02 0.01 0.11 -0.04 1.90 1.96 1jhlA1 ARG 45 HB3 -0.03 0.06 -0.02 -0.04 1.80 1.77 1jhlA1 ARG 45 HG2 -0.08 0.01 -0.35 -0.04 1.67 1.21 1jhlA1 ARG 45 HG3 -0.05 -0.02 -0.24 -0.04 1.67 1.32 1jhlA1 ARG 45 HD2 -0.02 0.03 -0.07 -0.04 3.22 3.11 1jhlA1 ARG 45 HD3 -0.03 0.03 -0.12 -0.04 3.22 3.06 1jhlA1 ASN 46 H -0.02 0.61 0.26 -0.55 8.53 8.83 1jhlA1 ASN 46 HA 0.00 0.22 0.87 -0.75 4.76 5.10 1jhlA1 ASN 46 HB2 -0.00 -0.04 0.11 -0.04 2.88 2.90 1jhlA1 ASN 46 HB3 0.01 -0.08 0.17 -0.04 2.79 2.85 1jhlA1 ASN 46 HD21 0.05 0.04 -0.04 -0.04 7.03 7.03 1jhlA1 ASN 46 HD22 0.04 -0.05 0.00 -0.04 7.74 7.69 1jhlA1 THR 47 H 0.01 0.18 0.15 -0.55 8.28 8.07 1jhlA1 THR 47 HA -0.00 0.12 0.41 -0.75 4.39 4.16 1jhlA1 THR 47 HB 0.00 0.06 0.06 -0.04 4.32 4.40 1jhlA1 THR 47 HG23 0.00 0.02 0.07 -0.04 1.22 1.28 1jhlA1 ASP 48 H -0.01 0.03 -0.23 -0.55 8.40 7.65 1jhlA1 ASP 48 HA -0.02 0.13 0.25 -0.75 4.63 4.24 1jhlA1 ASP 48 HB2 -0.07 -0.04 -0.04 -0.04 2.71 2.51 1jhlA1 ASP 48 HB3 -0.05 0.06 0.12 -0.04 2.70 2.79 1jhlA1 GLY 49 H -0.02 0.40 -0.59 -0.55 8.43 7.67 1jhlA1 GLY 49 HA2 -0.02 0.02 0.26 -0.51 4.01 3.76 1jhlA1 GLY 49 HA3 -0.03 0.11 0.61 -0.51 4.01 4.18 1jhlA1 SER 50 H -0.04 0.13 -0.11 -0.55 8.46 7.90 1jhlA1 SER 50 HA -0.03 0.14 0.80 -0.75 4.49 4.64 1jhlA1 SER 50 HB2 -0.07 -0.06 -0.12 -0.04 3.95 3.66 1jhlA1 SER 50 HB3 -0.08 -0.13 -0.15 -0.04 3.93 3.53 1jhlA1 THR 51 H -0.00 0.13 0.17 -0.55 8.28 8.03 1jhlA1 THR 51 HA -0.13 0.45 0.98 -0.75 4.39 4.94 1jhlA1 THR 51 HB -0.12 -0.06 0.09 -0.04 4.32 4.19 1jhlA1 THR 51 HG23 -0.61 0.03 -0.08 -0.04 1.22 0.52 1jhlA1 ASP 52 H -0.18 0.56 0.36 -0.55 8.40 8.59 1jhlA1 ASP 52 HA 0.06 0.20 0.52 -0.75 4.63 4.65 1jhlA1 ASP 52 HB2 -0.04 -0.04 -0.07 -0.04 2.71 2.52 1jhlA1 ASP 52 HB3 0.06 -0.04 -0.37 -0.04 2.70 2.32 1jhlA1 TYR 53 H 0.24 0.47 0.07 -0.55 8.29 8.52 1jhlA1 TYR 53 HA 0.06 0.29 1.03 -0.75 4.56 5.18 1jhlA1 TYR 53 HB2 0.08 -0.03 0.06 -0.04 3.06 3.13 1jhlA1 TYR 53 HB3 0.06 0.08 -0.16 -0.04 2.98 2.92 1jhlA1 TYR 53 HD2 0.05 0.16 -0.12 -0.04 7.15 7.21 1jhlA1 TYR 53 HE2 0.02 -0.03 -0.08 -0.04 6.85 6.72 1jhlA1 GLY 54 H 0.14 0.68 0.18 -0.55 8.43 8.88 1jhlA1 GLY 54 HA2 0.10 0.15 0.24 -0.51 4.01 3.98 1jhlA1 GLY 54 HA3 0.11 0.16 0.33 -0.51 4.01 4.10 1jhlA1 ILE 55 H 0.07 0.23 0.19 -0.55 8.25 8.18 1jhlA1 ILE 55 HA 0.04 -0.02 0.21 -0.75 4.18 3.66 1jhlA1 ILE 55 HB 0.02 0.07 0.08 -0.04 1.89 2.03 1jhlA1 ILE 55 HG12 -0.16 -0.00 -0.06 -0.04 1.49 1.23 1jhlA1 ILE 55 HG13 -0.02 -0.03 -0.06 -0.04 1.21 1.06 1jhlA1 ILE 55 HG23 -0.04 0.01 0.00 -0.04 0.93 0.86 1jhlA1 ILE 55 HD13 0.11 -0.02 -0.20 -0.04 0.88 0.73 1jhlA1 LEU 56 H 0.07 0.14 -0.15 -0.55 8.37 7.88 1jhlA1 LEU 56 HA 0.00 0.16 0.80 -0.75 4.35 4.56 1jhlA1 LEU 56 HB2 0.04 -0.05 0.05 -0.04 1.64 1.64 1jhlA1 LEU 56 HB3 0.21 0.01 0.15 -0.04 1.64 1.97 1jhlA1 LEU 56 HG -0.14 -0.04 -0.18 -0.04 1.64 1.25 1jhlA1 LEU 56 HD13 -0.14 -0.00 -0.06 -0.04 0.93 0.68 1jhlA1 LEU 56 HD23 -0.75 0.02 -0.09 -0.04 0.89 0.03 1jhlA1 GLN 57 H 0.13 0.37 -0.37 -0.55 8.47 8.05 1jhlA1 GLN 57 HA 0.16 0.17 -0.10 -0.75 4.36 3.83 1jhlA1 GLN 57 HB2 0.22 -0.08 -0.00 -0.04 2.15 2.24 1jhlA1 GLN 57 HB3 0.12 -0.11 -0.02 -0.04 2.02 1.97 1jhlA1 GLN 57 HG2 0.09 0.09 -0.29 -0.04 2.40 2.26 1jhlA1 GLN 57 HG3 0.09 0.05 -0.14 -0.04 2.39 2.35 1jhlA1 GLN 57 HE21 0.02 0.01 -0.70 -0.04 6.97 6.26 1jhlA1 GLN 57 HE22 0.08 0.58 -0.43 -0.04 7.69 7.88 1jhlA1 ILE 58 H 0.22 0.41 -0.18 -0.55 8.25 8.14 1jhlA1 ILE 58 HA 0.17 0.07 0.77 -0.75 4.18 4.43 1jhlA1 ILE 58 HB 0.20 0.03 0.13 -0.04 1.89 2.21 1jhlA1 ILE 58 HG12 0.07 -0.00 0.03 -0.04 1.49 1.55 1jhlA1 ILE 58 HG13 0.23 0.18 -0.02 -0.04 1.21 1.56 1jhlA1 ILE 58 HG23 0.21 -0.02 -0.09 -0.04 0.93 0.98 1jhlA1 ILE 58 HD13 0.09 -0.02 0.03 -0.04 0.88 0.93 1jhlA1 ASN 59 H 0.35 0.18 0.27 -0.55 8.53 8.79 1jhlA1 ASN 59 HA 0.18 0.27 0.65 -0.75 4.76 5.11 1jhlA1 ASN 59 HB2 0.20 0.16 0.09 -0.04 2.88 3.29 1jhlA1 ASN 59 HB3 0.46 -0.02 0.17 -0.04 2.79 3.36 1jhlA1 ASN 59 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.96 1jhlA1 ASN 59 HD22 0.19 0.11 -0.02 -0.04 7.74 7.98 1jhlA1 SER 60 H 0.10 0.44 0.20 -0.55 8.46 8.65 1jhlA1 SER 60 HA 0.06 0.02 0.73 -0.75 4.49 4.54 1jhlA1 SER 60 HB2 0.06 -0.11 0.24 -0.04 3.95 4.09 1jhlA1 SER 60 HB3 0.28 0.06 0.09 -0.04 3.93 4.32 1jhlA1 ARG 61 H -0.34 0.10 -0.17 -0.55 8.46 7.50 1jhlA1 ARG 61 HA -0.51 0.09 0.43 -0.75 4.34 3.59 1jhlA1 ARG 61 HB2 -1.28 -0.06 0.03 -0.04 1.90 0.55 1jhlA1 ARG 61 HB3 -2.22 0.12 -0.08 -0.04 1.80 -0.42 1jhlA1 ARG 61 HG2 -0.37 -0.05 -0.09 -0.04 1.67 1.12 1jhlA1 ARG 61 HG3 -0.38 -0.02 -0.04 -0.04 1.67 1.19 1jhlA1 ARG 61 HD2 -0.69 0.04 -0.02 -0.04 3.22 2.50 1jhlA1 ARG 61 HD3 -0.30 0.06 -0.02 -0.04 3.22 2.92 1jhlA1 TRP 62 H -0.44 -0.03 -0.10 -0.55 7.97 6.85 1jhlA1 TRP 62 HA -0.41 0.27 0.87 -0.75 4.62 4.60 1jhlA1 TRP 62 HB2 -1.74 0.01 0.11 -0.04 3.23 1.56 1jhlA1 TRP 62 HB3 -1.08 0.09 -0.01 -0.04 3.23 2.19 1jhlA1 TRP 62 HD1 -0.12 0.00 0.02 -0.04 7.22 7.08 1jhlA1 TRP 62 HE1 -0.04 0.02 -0.03 -0.04 10.20 10.11 1jhlA1 TRP 62 HE3 -0.24 0.04 -0.08 -0.04 7.59 7.27 1jhlA1 TRP 62 HZ2 -0.05 -0.01 -0.04 -0.04 7.44 7.30 1jhlA1 TRP 62 HZ3 -0.10 0.06 -0.03 -0.04 7.13 7.01 1jhlA1 TRP 62 HH2 -0.06 0.01 -0.03 -0.04 7.19 7.07 1jhlA1 TRP 63 H -0.22 0.33 0.24 -0.55 7.97 7.78 1jhlA1 TRP 63 HA 0.05 -0.01 -0.02 -0.75 4.62 3.89 1jhlA1 TRP 63 HB2 0.08 0.17 0.10 -0.04 3.23 3.54 1jhlA1 TRP 63 HB3 0.05 0.01 -0.02 -0.04 3.23 3.23 1jhlA1 TRP 63 HD1 0.13 -0.02 0.22 -0.04 7.22 7.50 1jhlA1 TRP 63 HE1 0.07 0.05 0.05 -0.04 10.20 10.33 1jhlA1 TRP 63 HE3 0.01 -0.08 -0.15 -0.04 7.59 7.34 1jhlA1 TRP 63 HZ2 -0.17 0.04 -0.03 -0.04 7.44 7.25 1jhlA1 TRP 63 HZ3 -0.00 0.11 -0.19 -0.04 7.13 7.01 1jhlA1 TRP 63 HH2 -0.08 0.09 -0.07 -0.04 7.19 7.09 1jhlA1 CYS 64 H 0.10 0.23 0.05 -0.55 8.50 8.33 1jhlA1 CYS 64 HA 0.03 0.14 0.84 -0.75 4.58 4.84 1jhlA1 CYS 64 HB2 -0.01 0.08 -0.14 -0.04 2.97 2.85 1jhlA1 CYS 64 HB3 0.07 0.07 -0.26 -0.04 2.97 2.81 1jhlA1 ASN 65 H -0.00 0.34 0.20 -0.55 8.53 8.52 1jhlA1 ASN 65 HA -0.03 0.30 1.37 -0.75 4.76 5.65 1jhlA1 ASN 65 HB2 -0.02 0.10 0.10 -0.04 2.88 3.02 1jhlA1 ASN 65 HB3 -0.01 0.05 0.19 -0.04 2.79 2.98 1jhlA1 ASN 65 HD21 -0.04 0.00 0.18 -0.04 7.03 7.14 1jhlA1 ASN 65 HD22 -0.05 0.17 0.28 -0.04 7.74 8.09 1jhlA1 ASP 66 H -0.01 0.31 0.18 -0.55 8.40 8.33 1jhlA1 ASP 66 HA -0.08 0.08 0.66 -0.75 4.63 4.53 1jhlA1 ASP 66 HB2 0.13 0.05 0.08 -0.04 2.71 2.93 1jhlA1 ASP 66 HB3 0.11 0.05 0.11 -0.04 2.70 2.94 1jhlA1 GLY 67 H -0.02 0.13 0.07 -0.55 8.43 8.07 1jhlA1 GLY 67 HA2 -0.01 0.06 0.33 -0.51 4.01 3.88 1jhlA1 GLY 67 HA3 -0.00 0.23 0.64 -0.51 4.01 4.37 1jhlA1 ARG 68 H 0.02 0.14 -0.54 -0.55 8.46 7.53 1jhlA1 ARG 68 HA -0.01 0.16 0.58 -0.75 4.34 4.32 1jhlA1 ARG 68 HB2 0.02 0.03 0.02 -0.04 1.90 1.93 1jhlA1 ARG 68 HB3 0.04 -0.06 0.03 -0.04 1.80 1.77 1jhlA1 ARG 68 HG2 -0.00 0.09 0.13 -0.04 1.67 1.85 1jhlA1 ARG 68 HG3 0.01 0.00 0.04 -0.04 1.67 1.68 1jhlA1 ARG 68 HD2 0.05 -0.03 -0.02 -0.04 3.22 3.18 1jhlA1 ARG 68 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.13 1jhlA1 THR 69 H -0.03 -0.07 -0.14 -0.55 8.28 7.50 1jhlA1 THR 69 HA -0.06 0.43 1.19 -0.75 4.39 5.19 1jhlA1 THR 69 HB -0.11 0.09 0.17 -0.04 4.32 4.43 1jhlA1 THR 69 HG23 -0.19 -0.06 -0.14 -0.04 1.22 0.78 1jhlA1 PRO 70 HA -0.05 0.10 0.45 -0.51 4.44 4.42 1jhlA1 PRO 70 HB2 -0.05 0.04 0.05 -0.04 2.28 2.29 1jhlA1 PRO 70 HB3 -0.04 0.03 0.09 -0.04 2.02 2.07 1jhlA1 PRO 70 HG2 -0.07 0.02 0.06 -0.04 2.03 2.00 1jhlA1 PRO 70 HG3 -0.04 0.05 0.08 -0.04 2.03 2.08 1jhlA1 PRO 70 HD2 -0.07 0.13 0.27 -0.04 3.68 3.97 1jhlA1 PRO 70 HD3 -0.04 0.24 0.09 -0.04 3.65 3.89 1jhlA1 GLY 71 H -0.15 0.04 -0.26 -0.55 8.43 7.51 1jhlA1 GLY 71 HA2 -0.11 0.20 0.75 -0.51 4.01 4.33 1jhlA1 GLY 71 HA3 -0.22 -0.06 0.32 -0.51 4.01 3.54 1jhlA1 SER 72 H -0.14 0.21 -0.26 -0.55 8.46 7.73 1jhlA1 SER 72 HA -0.25 0.47 0.35 -0.75 4.49 4.31 1jhlA1 SER 72 HB2 -0.10 0.16 0.20 -0.04 3.95 4.17 1jhlA1 SER 72 HB3 -0.07 -0.03 -0.10 -0.04 3.93 3.69 1jhlA1 LYS 73 H -0.14 0.10 0.26 -0.55 8.42 8.10 1jhlA1 LYS 73 HA -0.01 0.19 0.76 -0.75 4.32 4.49 1jhlA1 LYS 73 HB2 -0.08 -0.01 0.05 -0.04 1.87 1.78 1jhlA1 LYS 73 HB3 -0.01 -0.02 0.11 -0.04 1.79 1.84 1jhlA1 LYS 73 HG2 0.06 0.16 0.08 -0.04 1.46 1.72 1jhlA1 LYS 73 HG3 0.18 -0.08 0.04 -0.04 1.46 1.55 1jhlA1 LYS 73 HD2 0.06 -0.07 0.02 -0.04 1.69 1.65 1jhlA1 LYS 73 HD3 0.02 0.06 0.06 -0.04 1.68 1.78 1jhlA1 LYS 73 HE2 0.05 -0.09 -0.02 -0.04 2.99 2.89 1jhlA1 LYS 73 HE3 -0.02 0.38 -0.14 -0.04 2.99 3.17 1jhlA1 ASN 74 H -0.11 -0.05 -0.11 -0.55 8.53 7.71 1jhlA1 ASN 74 HA -0.06 -0.16 -0.35 -0.75 4.76 3.43 1jhlA1 ASN 74 HB2 -0.02 -0.05 -0.21 -0.04 2.88 2.56 1jhlA1 ASN 74 HB3 0.02 0.21 -0.17 -0.04 2.79 2.81 1jhlA1 ASN 74 HD21 0.07 0.05 0.03 -0.04 7.03 7.13 1jhlA1 ASN 74 HD22 0.07 0.09 0.02 -0.04 7.74 7.88 1jhlA1 LEU 75 H -0.14 0.28 0.03 -0.55 8.37 8.00 1jhlA1 LEU 75 HA -0.37 0.19 0.21 -0.75 4.35 3.63 1jhlA1 LEU 75 HB2 -0.23 -0.13 -0.09 -0.04 1.64 1.16 1jhlA1 LEU 75 HB3 0.14 0.03 -0.05 -0.04 1.64 1.72 1jhlA1 LEU 75 HG -0.22 -0.01 -0.15 -0.04 1.64 1.22 1jhlA1 LEU 75 HD13 -0.47 -0.02 -0.07 -0.04 0.93 0.33 1jhlA1 LEU 75 HD23 -0.02 0.04 -0.06 -0.04 0.89 0.80 1jhlA1 CYS 76 H 0.15 0.56 0.06 -0.55 8.50 8.72 1jhlA1 CYS 76 HA 0.10 0.17 0.79 -0.75 4.58 4.89 1jhlA1 CYS 76 HB2 0.14 -0.02 -0.02 -0.04 2.97 3.02 1jhlA1 CYS 76 HB3 0.08 0.01 0.05 -0.04 2.97 3.07 1jhlA1 HIS 77 H -0.24 0.23 -0.39 -0.55 8.41 7.46 1jhlA1 HIS 77 HA 0.04 0.05 0.40 -0.75 4.63 4.37 1jhlA1 HIS 77 HB2 0.05 0.14 0.12 -0.04 3.26 3.53 1jhlA1 HIS 77 HB3 0.03 -0.10 0.14 -0.04 3.20 3.23 1jhlA1 HIS 77 HD2 0.05 -0.01 -0.12 -0.04 6.97 6.85 1jhlA1 HIS 77 HE1 0.02 0.00 -0.00 -0.04 7.75 7.73 1jhlA1 ILE 78 H 0.05 0.17 0.14 -0.55 8.25 8.06 1jhlA1 ILE 78 HA 0.05 0.21 0.55 -0.75 4.18 4.23 1jhlA1 ILE 78 HB 0.01 0.01 -0.07 -0.04 1.89 1.80 1jhlA1 ILE 78 HG12 0.01 -0.09 -0.62 -0.04 1.49 0.75 1jhlA1 ILE 78 HG13 0.03 0.01 -0.28 -0.04 1.21 0.93 1jhlA1 ILE 78 HG23 0.04 0.06 -0.22 -0.04 0.93 0.77 1jhlA1 ILE 78 HD13 0.08 -0.03 -0.25 -0.04 0.88 0.64 1jhlA1 PRO 79 HA -0.03 0.28 0.77 -0.51 4.44 4.95 1jhlA1 PRO 79 HB2 -0.05 -0.10 0.04 -0.04 2.28 2.13 1jhlA1 PRO 79 HB3 -0.02 0.11 0.11 -0.04 2.02 2.18 1jhlA1 PRO 79 HG2 -0.02 -0.16 0.16 -0.04 2.03 1.97 1jhlA1 PRO 79 HG3 -0.01 0.12 0.07 -0.04 2.03 2.17 1jhlA1 PRO 79 HD2 0.01 0.13 0.21 -0.04 3.68 3.98 1jhlA1 PRO 79 HD3 0.01 0.19 0.08 -0.04 3.65 3.89 1jhlA1 CYS 80 H -0.12 0.62 0.14 -0.55 8.50 8.59 1jhlA1 CYS 80 HA -0.20 0.02 0.30 -0.75 4.58 3.95 1jhlA1 CYS 80 HB2 -0.37 0.01 0.18 -0.04 2.97 2.75 1jhlA1 CYS 80 HB3 -1.45 0.06 -0.05 -0.04 2.97 1.49 1jhlA1 SER 81 H -0.18 0.09 -0.38 -0.55 8.46 7.44 1jhlA1 SER 81 HA -0.11 0.08 0.31 -0.75 4.49 4.02 1jhlA1 SER 81 HB2 -0.03 0.04 -0.11 -0.04 3.95 3.81 1jhlA1 SER 81 HB3 -0.04 0.04 0.04 -0.04 3.93 3.93 1jhlA1 ALA 82 H -0.06 0.66 -0.18 -0.55 8.40 8.28 1jhlA1 ALA 82 HA -0.01 0.05 0.50 -0.75 4.34 4.13 1jhlA1 ALA 82 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 1jhlA1 LEU 83 H -0.05 0.36 -0.18 -0.55 8.37 7.96 1jhlA1 LEU 83 HA 0.02 -0.04 0.31 -0.75 4.35 3.89 1jhlA1 LEU 83 HB2 -0.00 0.30 0.05 -0.04 1.64 1.95 1jhlA1 LEU 83 HB3 0.09 -0.03 0.02 -0.04 1.64 1.68 1jhlA1 LEU 83 HG -0.00 -0.03 -0.11 -0.04 1.64 1.46 1jhlA1 LEU 83 HD13 0.08 -0.01 -0.08 -0.04 0.93 0.88 1jhlA1 LEU 83 HD23 0.04 -0.03 -0.24 -0.04 0.89 0.62 1jhlA1 LEU 84 H 0.02 0.19 -0.91 -0.55 8.37 7.12 1jhlA1 LEU 84 HA 0.09 0.34 0.75 -0.75 4.35 4.77 1jhlA1 LEU 84 HB2 0.05 0.09 -0.03 -0.04 1.64 1.71 1jhlA1 LEU 84 HB3 0.08 -0.01 0.15 -0.04 1.64 1.82 1jhlA1 LEU 84 HG 0.23 0.01 -0.06 -0.04 1.64 1.78 1jhlA1 LEU 84 HD13 0.08 0.01 -0.12 -0.04 0.93 0.85 1jhlA1 LEU 84 HD23 0.14 -0.00 -0.02 -0.04 0.89 0.96 1jhlA1 SER 85 H 0.03 0.32 -0.09 -0.55 8.46 8.18 1jhlA1 SER 85 HA 0.03 0.13 0.79 -0.75 4.49 4.69 1jhlA1 SER 85 HB2 0.02 0.07 0.20 -0.04 3.95 4.19 1jhlA1 SER 85 HB3 0.02 0.08 0.17 -0.04 3.93 4.15 1jhlA1 SER 86 H 0.04 0.14 0.16 -0.55 8.46 8.24 1jhlA1 SER 86 HA 0.08 0.17 0.42 -0.75 4.49 4.41 1jhlA1 SER 86 HB2 0.02 -0.05 0.12 -0.04 3.95 4.01 1jhlA1 SER 86 HB3 0.02 -0.03 0.03 -0.04 3.93 3.91 1jhlA1 ASP 87 H 0.05 0.02 -0.48 -0.55 8.40 7.44 1jhlA1 ASP 87 HA 0.09 0.14 0.63 -0.75 4.63 4.74 1jhlA1 ASP 87 HB2 0.03 0.05 -0.05 -0.04 2.71 2.70 1jhlA1 ASP 87 HB3 0.02 -0.01 0.13 -0.04 2.70 2.81 1jhlA1 ILE 88 H -0.01 0.22 0.08 -0.55 8.25 7.99 1jhlA1 ILE 88 HA -0.03 0.13 0.05 -0.75 4.18 3.58 1jhlA1 ILE 88 HB -0.13 -0.07 0.09 -0.04 1.89 1.73 1jhlA1 ILE 88 HG12 -0.14 0.01 0.08 -0.04 1.49 1.40 1jhlA1 ILE 88 HG13 -0.11 0.04 -0.10 -0.04 1.21 1.00 1jhlA1 ILE 88 HG23 -0.20 0.02 0.00 -0.04 0.93 0.71 1jhlA1 ILE 88 HD13 -0.23 -0.00 -0.12 -0.04 0.88 0.48 1jhlA1 THR 89 H -0.03 0.23 -0.42 -0.55 8.28 7.52 1jhlA1 THR 89 HA -0.07 0.07 0.08 -0.75 4.39 3.71 1jhlA1 THR 89 HB -0.02 0.00 0.10 -0.04 4.32 4.36 1jhlA1 THR 89 HG23 -0.04 0.02 -0.06 -0.04 1.22 1.11 1jhlA1 ALA 90 H -0.02 0.19 -0.07 -0.55 8.40 7.95 1jhlA1 ALA 90 HA -0.02 0.11 0.37 -0.75 4.34 4.04 1jhlA1 ALA 90 HB3 0.00 0.04 -0.05 -0.04 1.41 1.36 1jhlA1 SER 91 H -0.02 0.17 -0.19 -0.55 8.46 7.88 1jhlA1 SER 91 HA 0.02 0.03 0.40 -0.75 4.49 4.19 1jhlA1 SER 91 HB2 -0.04 0.12 0.17 -0.04 3.95 4.15 1jhlA1 SER 91 HB3 0.01 -0.08 0.09 -0.04 3.93 3.90 1jhlA1 VAL 92 H -0.09 0.60 -0.17 -0.55 8.24 8.03 1jhlA1 VAL 92 HA -0.18 -0.04 0.27 -0.75 4.13 3.43 1jhlA1 VAL 92 HB -0.15 0.12 0.06 -0.04 2.12 2.10 1jhlA1 VAL 92 HG13 -0.30 0.00 -0.10 -0.04 0.97 0.54 1jhlA1 VAL 92 HG23 -0.22 -0.02 -0.05 -0.04 0.95 0.62 1jhlA1 ASN 93 H -0.08 0.48 -0.00 -0.55 8.53 8.38 1jhlA1 ASN 93 HA -0.14 0.04 0.15 -0.75 4.76 4.06 1jhlA1 ASN 93 HB2 -0.03 -0.00 0.09 -0.04 2.88 2.89 1jhlA1 ASN 93 HB3 -0.05 -0.00 0.09 -0.04 2.79 2.79 1jhlA1 ASN 93 HD21 -0.10 -0.03 0.01 -0.04 7.03 6.87 1jhlA1 ASN 93 HD22 -0.14 -0.02 -0.09 -0.04 7.74 7.44 1jhlA1 CYS 94 H -0.04 0.50 -0.37 -0.55 8.50 8.05 1jhlA1 CYS 94 HA 0.00 0.07 0.61 -0.75 4.58 4.50 1jhlA1 CYS 94 HB2 0.03 0.00 0.05 -0.04 2.97 3.01 1jhlA1 CYS 94 HB3 0.01 0.16 0.20 -0.04 2.97 3.30 1jhlA1 ALA 95 H -0.01 0.85 0.17 -0.55 8.40 8.87 1jhlA1 ALA 95 HA 0.21 -0.07 0.39 -0.75 4.34 4.12 1jhlA1 ALA 95 HB3 0.07 0.00 0.07 -0.04 1.41 1.51 1jhlA1 LYS 96 H -0.10 0.60 -0.47 -0.55 8.42 7.89 1jhlA1 LYS 96 HA 0.06 -0.02 0.58 -0.75 4.32 4.18 1jhlA1 LYS 96 HB2 -0.16 0.24 0.01 -0.04 1.87 1.92 1jhlA1 LYS 96 HB3 -0.28 -0.07 -0.03 -0.04 1.79 1.37 1jhlA1 LYS 96 HG2 -0.61 -0.12 -0.07 -0.04 1.46 0.62 1jhlA1 LYS 96 HG3 -0.35 0.37 -0.08 -0.04 1.46 1.37 1jhlA1 LYS 96 HD2 -0.43 0.00 -0.05 -0.04 1.69 1.17 1jhlA1 LYS 96 HD3 -1.43 -0.05 -0.05 -0.04 1.68 0.10 1jhlA1 LYS 96 HE2 -0.61 -0.05 -0.18 -0.04 2.99 2.11 1jhlA1 LYS 96 HE3 -0.37 -0.07 -0.18 -0.04 2.99 2.33 1jhlA1 LYS 97 H -0.03 0.41 0.07 -0.55 8.42 8.32 1jhlA1 LYS 97 HA 0.06 0.01 0.60 -0.75 4.32 4.24 1jhlA1 LYS 97 HB2 0.01 0.08 0.26 -0.04 1.87 2.18 1jhlA1 LYS 97 HB3 0.08 -0.10 -0.11 -0.04 1.79 1.61 1jhlA1 LYS 97 HG2 0.15 0.10 0.04 -0.04 1.46 1.71 1jhlA1 LYS 97 HG3 0.13 -0.05 0.07 -0.04 1.46 1.56 1jhlA1 LYS 97 HD2 0.04 0.12 0.15 -0.04 1.69 1.96 1jhlA1 LYS 97 HD3 0.08 0.02 0.08 -0.04 1.68 1.82 1jhlA1 LYS 97 HE2 0.06 -0.05 0.02 -0.04 2.99 2.98 1jhlA1 LYS 97 HE3 0.08 -0.03 0.02 -0.04 2.99 3.01 1jhlA1 ILE 98 H -0.25 0.41 -0.19 -0.55 8.25 7.66 1jhlA1 ILE 98 HA -0.62 0.01 0.36 -0.75 4.18 3.17 1jhlA1 ILE 98 HB -0.16 0.14 0.17 -0.04 1.89 2.00 1jhlA1 ILE 98 HG12 -2.47 -0.07 -0.04 -0.04 1.49 -1.13 1jhlA1 ILE 98 HG13 -0.70 0.14 -0.10 -0.04 1.21 0.50 1jhlA1 ILE 98 HG23 -0.81 -0.00 -0.14 -0.04 0.93 -0.06 1jhlA1 ILE 98 HD13 -0.73 -0.02 -0.01 -0.04 0.88 0.08 1jhlA1 VAL 99 H 0.20 0.57 0.05 -0.55 8.24 8.51 1jhlA1 VAL 99 HA 0.06 0.04 0.06 -0.75 4.13 3.53 1jhlA1 VAL 99 HB 0.30 -0.10 0.05 -0.04 2.12 2.33 1jhlA1 VAL 99 HG13 0.40 0.03 -0.05 -0.04 0.97 1.31 1jhlA1 VAL 99 HG23 0.55 0.04 -0.14 -0.04 0.95 1.35 1jhlA1 SER 100 H 0.10 0.34 -0.88 -0.55 8.46 7.48 1jhlA1 SER 100 HA 0.08 0.03 0.63 -0.75 4.49 4.48 1jhlA1 SER 100 HB2 0.11 0.17 0.07 -0.04 3.95 4.25 1jhlA1 SER 100 HB3 0.09 -0.11 0.11 -0.04 3.93 3.98 1jhlA1 ASP 101 H 0.04 0.77 0.06 -0.55 8.40 8.72 1jhlA1 ASP 101 HA 0.05 0.05 0.83 -0.75 4.63 4.80 1jhlA1 ASP 101 HB2 0.11 0.12 0.20 -0.04 2.71 3.10 1jhlA1 ASP 101 HB3 0.07 -0.06 -0.00 -0.04 2.70 2.67 1jhlA1 GLY 102 H 0.02 0.18 0.15 -0.55 8.43 8.23 1jhlA1 GLY 102 HA2 0.01 -0.02 0.34 -0.51 4.01 3.84 1jhlA1 GLY 102 HA3 0.00 0.02 0.37 -0.51 4.01 3.90 1jhlA1 ASP 103 H 0.01 0.08 0.33 -0.55 8.40 8.27 1jhlA1 ASP 103 HA -0.00 0.02 0.40 -0.75 4.63 4.29 1jhlA1 ASP 103 HB2 -0.04 0.10 -0.41 -0.04 2.71 2.33 1jhlA1 ASP 103 HB3 -0.07 -0.03 -0.15 -0.04 2.70 2.41 1jhlA1 GLY 104 H -0.00 0.53 0.17 -0.55 8.43 8.58 1jhlA1 GLY 104 HA2 0.09 0.32 0.37 -0.51 4.01 4.28 1jhlA1 GLY 104 HA3 0.08 0.03 0.28 -0.51 4.01 3.89 1jhlA1 MET 105 H -0.60 0.18 0.18 -0.55 8.47 7.67 1jhlA1 MET 105 HA -0.21 0.14 0.45 -0.75 4.52 4.15 1jhlA1 MET 105 HB2 -2.33 0.02 0.12 -0.04 2.15 -0.09 1jhlA1 MET 105 HB3 -2.76 -0.03 0.08 -0.04 2.03 -0.73 1jhlA1 MET 105 HG2 -0.83 0.02 0.03 -0.04 2.63 1.80 1jhlA1 MET 105 HG3 -1.27 0.04 -0.02 -0.04 2.56 1.27 1jhlA1 MET 105 HE3 -1.33 -0.00 -0.18 -0.04 2.10 0.54 1jhlA1 ASN 106 H -0.10 0.35 -0.52 -0.55 8.53 7.71 1jhlA1 ASN 106 HA 0.37 0.03 0.29 -0.75 4.76 4.69 1jhlA1 ASN 106 HB2 0.05 0.26 0.02 -0.04 2.88 3.16 1jhlA1 ASN 106 HB3 0.10 -0.02 0.02 -0.04 2.79 2.84 1jhlA1 ASN 106 HD21 0.23 -0.02 0.01 -0.04 7.03 7.22 1jhlA1 ASN 106 HD22 0.15 0.02 0.06 -0.04 7.74 7.93 1jhlA1 ALA 107 H -0.15 0.35 -0.44 -0.55 8.40 7.61 1jhlA1 ALA 107 HA -0.14 0.07 0.49 -0.75 4.34 4.01 1jhlA1 ALA 107 HB3 -0.45 0.01 -0.01 -0.04 1.41 0.92 1jhlA1 TRP 108 H 0.14 0.45 -0.50 -0.55 7.97 7.51 1jhlA1 TRP 108 HA 0.04 0.17 0.79 -0.75 4.62 4.86 1jhlA1 TRP 108 HB2 -0.02 0.17 0.16 -0.04 3.23 3.50 1jhlA1 TRP 108 HB3 0.09 -0.17 -0.04 -0.04 3.23 3.07 1jhlA1 TRP 108 HD1 0.03 -0.06 -0.08 -0.04 7.22 7.07 1jhlA1 TRP 108 HE1 -0.01 0.43 -0.12 -0.04 10.20 10.46 1jhlA1 TRP 108 HE3 -0.44 0.02 -0.01 -0.04 7.59 7.12 1jhlA1 TRP 108 HZ2 -0.09 0.00 0.01 -0.04 7.44 7.32 1jhlA1 TRP 108 HZ3 -0.25 -0.00 -0.07 -0.04 7.13 6.76 1jhlA1 TRP 108 HH2 -0.05 0.12 0.10 -0.04 7.19 7.33 1jhlA1 VAL 109 H 0.15 0.26 0.01 -0.55 8.24 8.11 1jhlA1 VAL 109 HA 0.11 0.13 0.26 -0.75 4.13 3.88 1jhlA1 VAL 109 HB 0.12 -0.01 0.12 -0.04 2.12 2.31 1jhlA1 VAL 109 HG13 0.06 0.01 -0.06 -0.04 0.97 0.94 1jhlA1 VAL 109 HG23 0.06 0.03 0.03 -0.04 0.95 1.03 1jhlA1 ALA 110 H 0.22 0.16 -0.15 -0.55 8.40 8.08 1jhlA1 ALA 110 HA 0.13 0.10 0.24 -0.75 4.34 4.06 1jhlA1 ALA 110 HB3 0.21 0.04 -0.11 -0.04 1.41 1.52 1jhlA1 TRP 111 H 0.36 0.37 -0.51 -0.55 7.97 7.63 1jhlA1 TRP 111 HA -0.03 0.07 0.51 -0.75 4.62 4.42 1jhlA1 TRP 111 HB2 -0.04 -0.05 0.05 -0.04 3.23 3.14 1jhlA1 TRP 111 HB3 0.08 0.36 0.15 -0.04 3.23 3.79 1jhlA1 TRP 111 HD1 -0.23 0.05 0.02 -0.04 7.22 7.02 1jhlA1 TRP 111 HE1 -0.20 -0.08 -0.04 -0.04 10.20 9.84 1jhlA1 TRP 111 HE3 -0.01 0.17 -0.33 -0.04 7.59 7.37 1jhlA1 TRP 111 HZ2 -0.06 -0.02 -0.05 -0.04 7.44 7.27 1jhlA1 TRP 111 HZ3 -0.02 0.04 -0.13 -0.04 7.13 6.98 1jhlA1 TRP 111 HH2 0.02 0.04 -0.03 -0.04 7.19 7.17 1jhlA1 ARG 112 H 0.23 0.45 0.05 -0.55 8.46 8.64 1jhlA1 ARG 112 HA -0.53 -0.01 0.55 -0.75 4.34 3.59 1jhlA1 ARG 112 HB2 0.02 0.01 0.07 -0.04 1.90 1.97 1jhlA1 ARG 112 HB3 0.29 -0.06 0.10 -0.04 1.80 2.09 1jhlA1 ARG 112 HG2 0.21 0.12 -0.01 -0.04 1.67 1.95 1jhlA1 ARG 112 HG3 0.07 0.09 0.15 -0.04 1.67 1.95 1jhlA1 ARG 112 HD2 0.05 -0.03 -0.00 -0.04 3.22 3.20 1jhlA1 ARG 112 HD3 0.13 -0.07 0.05 -0.04 3.22 3.29 1jhlA1 LYS 113 H -0.05 0.43 -0.03 -0.55 8.42 8.22 1jhlA1 LYS 113 HA -0.16 0.16 0.69 -0.75 4.32 4.25 1jhlA1 LYS 113 HB2 -0.07 -0.01 0.04 -0.04 1.87 1.79 1jhlA1 LYS 113 HB3 -0.18 -0.00 -0.04 -0.04 1.79 1.53 1jhlA1 LYS 113 HG2 -0.07 0.01 -0.02 -0.04 1.46 1.33 1jhlA1 LYS 113 HG3 -0.04 -0.09 -0.07 -0.04 1.46 1.22 1jhlA1 LYS 113 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 1jhlA1 LYS 113 HD3 -0.01 -0.03 -0.09 -0.04 1.68 1.51 1jhlA1 LYS 113 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.87 1jhlA1 LYS 113 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.89 1jhlA1 HIS 114 H -0.11 0.30 -0.29 -0.55 8.41 7.77 1jhlA1 HIS 114 HA -0.31 0.28 1.14 -0.75 4.63 4.98 1jhlA1 HIS 114 HB2 -0.45 0.48 0.17 -0.04 3.26 3.43 1jhlA1 HIS 114 HB3 -0.83 -0.09 -0.12 -0.04 3.20 2.11 1jhlA1 HIS 114 HD2 -0.22 -0.04 0.00 -0.04 6.97 6.67 1jhlA1 HIS 114 HE1 -0.18 -0.02 -0.02 -0.04 7.75 7.48 1jhlA1 CYS 115 H -0.46 0.38 -0.04 -0.55 8.50 7.83 1jhlA1 CYS 115 HA -0.15 0.22 1.02 -0.75 4.58 4.91 1jhlA1 CYS 115 HB2 -1.18 0.04 0.13 -0.04 2.97 1.92 1jhlA1 CYS 115 HB3 -0.14 -0.15 0.03 -0.04 2.97 2.67 1jhlA1 LYS 116 H -1.13 0.63 0.20 -0.55 8.42 7.56 1jhlA1 LYS 116 HA -0.62 -0.12 0.24 -0.75 4.32 3.07 1jhlA1 LYS 116 HB2 -1.37 -0.08 0.15 -0.04 1.87 0.53 1jhlA1 LYS 116 HB3 -0.49 0.29 0.24 -0.04 1.79 1.79 1jhlA1 LYS 116 HG2 -0.18 0.04 -0.12 -0.04 1.46 1.16 1jhlA1 LYS 116 HG3 -0.15 -0.08 0.05 -0.04 1.46 1.23 1jhlA1 LYS 116 HD2 -0.06 -0.02 0.04 -0.04 1.69 1.61 1jhlA1 LYS 116 HD3 -0.09 0.04 -0.00 -0.04 1.68 1.59 1jhlA1 LYS 116 HE2 0.04 0.00 -0.00 -0.04 2.99 2.99 1jhlA1 LYS 116 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1jhlA1 GLY 117 H -0.11 0.05 0.26 -0.55 8.43 8.08 1jhlA1 GLY 117 HA2 -0.04 -0.08 0.31 -0.51 4.01 3.69 1jhlA1 GLY 117 HA3 -0.09 0.13 0.27 -0.51 4.01 3.81 1jhlA1 THR 118 H -0.07 0.54 0.02 -0.55 8.28 8.22 1jhlA1 THR 118 HA -0.01 0.16 0.69 -0.75 4.39 4.48 1jhlA1 THR 118 HB 0.02 -0.05 0.08 -0.04 4.32 4.33 1jhlA1 THR 118 HG23 -0.06 0.11 -0.29 -0.04 1.22 0.94 1jhlA1 ASP 119 H 0.03 0.20 0.09 -0.55 8.40 8.18 1jhlA1 ASP 119 HA 0.06 0.09 0.61 -0.75 4.63 4.64 1jhlA1 ASP 119 HB2 0.02 0.10 0.12 -0.04 2.71 2.91 1jhlA1 ASP 119 HB3 0.01 0.03 0.26 -0.04 2.70 2.96 1jhlA1 VAL 120 H 0.14 0.29 0.20 -0.55 8.24 8.31 1jhlA1 VAL 120 HA 0.43 0.18 0.26 -0.75 4.13 4.25 1jhlA1 VAL 120 HB 0.29 -0.13 -0.20 -0.04 2.12 2.04 1jhlA1 VAL 120 HG13 0.19 0.08 -0.06 -0.04 0.97 1.15 1jhlA1 VAL 120 HG23 0.18 -0.01 -0.06 -0.04 0.95 1.01 1jhlA1 ASN 121 H 0.10 0.14 -0.36 -0.55 8.53 7.87 1jhlA1 ASN 121 HA 0.13 -0.04 0.41 -0.75 4.76 4.51 1jhlA1 ASN 121 HB2 0.05 0.03 0.04 -0.04 2.88 2.96 1jhlA1 ASN 121 HB3 0.03 0.07 -0.12 -0.04 2.79 2.73 1jhlA1 ASN 121 HD21 0.08 0.04 0.01 -0.04 7.03 7.12 1jhlA1 ASN 121 HD22 0.10 -0.09 -0.01 -0.04 7.74 7.69 1jhlA1 VAL 122 H -0.03 0.38 -0.26 -0.55 8.24 7.79 1jhlA1 VAL 122 HA -0.14 0.03 0.43 -0.75 4.13 3.69 1jhlA1 VAL 122 HB -0.15 0.11 0.15 -0.04 2.12 2.19 1jhlA1 VAL 122 HG13 -0.74 0.00 -0.15 -0.04 0.97 0.05 1jhlA1 VAL 122 HG23 -0.20 0.00 0.08 -0.04 0.95 0.79 1jhlA1 TRP 123 H 0.02 0.37 -0.45 -0.55 7.97 7.36 1jhlA1 TRP 123 HA 0.07 0.17 0.60 -0.75 4.62 4.71 1jhlA1 TRP 123 HB2 0.09 0.07 0.11 -0.04 3.23 3.46 1jhlA1 TRP 123 HB3 0.10 -0.06 0.01 -0.04 3.23 3.24 1jhlA1 TRP 123 HD1 0.09 0.07 0.13 -0.04 7.22 7.47 1jhlA1 TRP 123 HE1 0.11 0.06 -0.06 -0.04 10.20 10.27 1jhlA1 TRP 123 HE3 0.17 -0.06 0.00 -0.04 7.59 7.66 1jhlA1 TRP 123 HZ2 0.28 0.06 -0.04 -0.04 7.44 7.70 1jhlA1 TRP 123 HZ3 0.06 -0.01 -0.02 -0.04 7.13 7.12 1jhlA1 TRP 123 HH2 0.03 0.04 -0.03 -0.04 7.19 7.18 1jhlA1 ILE 124 H 0.09 0.44 -0.12 -0.55 8.25 8.12 1jhlA1 ILE 124 HA 0.11 0.23 0.98 -0.75 4.18 4.74 1jhlA1 ILE 124 HB 0.08 -0.01 0.05 -0.04 1.89 1.97 1jhlA1 ILE 124 HG12 0.14 -0.19 -0.05 -0.04 1.49 1.35 1jhlA1 ILE 124 HG13 0.14 0.09 0.07 -0.04 1.21 1.47 1jhlA1 ILE 124 HG23 0.15 -0.02 -0.24 -0.04 0.93 0.77 1jhlA1 ILE 124 HD13 0.08 0.00 -0.03 -0.04 0.88 0.88 1jhlA1 ARG 125 H -0.00 0.18 -0.09 -0.55 8.46 8.00 1jhlA1 ARG 125 HA 0.01 0.01 0.47 -0.75 4.34 4.07 1jhlA1 ARG 125 HB2 -0.05 0.10 0.15 -0.04 1.90 2.06 1jhlA1 ARG 125 HB3 -0.03 0.03 0.04 -0.04 1.80 1.80 1jhlA1 ARG 125 HG2 -0.00 -0.01 0.02 -0.04 1.67 1.64 1jhlA1 ARG 125 HG3 0.00 0.06 0.00 -0.04 1.67 1.70 1jhlA1 ARG 125 HD2 -0.07 0.04 0.03 -0.04 3.22 3.18 1jhlA1 ARG 125 HD3 -0.03 0.02 -0.01 -0.04 3.22 3.15 1jhlA1 GLY 126 H 0.00 0.19 0.16 -0.55 8.43 8.24 1jhlA1 GLY 126 HA2 -0.00 -0.00 0.33 -0.51 4.01 3.83 1jhlA1 GLY 126 HA3 -0.00 0.15 0.48 -0.51 4.01 4.12 1jhlA1 CYS 127 H 0.02 0.31 -0.82 -0.55 8.50 7.46 1jhlA1 CYS 127 HA 0.01 0.02 0.45 -0.75 4.58 4.31 1jhlA1 CYS 127 HB2 0.03 0.10 -0.02 -0.04 2.97 3.04 1jhlA1 CYS 127 HB3 0.02 0.00 -0.08 -0.04 2.97 2.87 1jhlA1 ARG 128 H 0.01 0.20 0.14 -0.55 8.46 8.25 1jhlA1 ARG 128 HA 0.01 0.10 0.70 -0.75 4.34 4.39 1jhlA1 ARG 128 HB2 0.00 0.02 0.13 -0.04 1.90 2.01 1jhlA1 ARG 128 HB3 0.00 0.01 0.08 -0.04 1.80 1.86 1jhlA1 ARG 128 HG2 0.01 -0.03 0.05 -0.04 1.67 1.65 1jhlA1 ARG 128 HG3 0.01 0.05 0.05 -0.04 1.67 1.73 1jhlA1 ARG 128 HD2 0.00 -0.00 0.02 -0.04 3.22 3.19 1jhlA1 ARG 128 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 1jhlA1 LEU 129 H 0.01 0.16 -0.10 -0.55 8.37 7.90 1jhlA1 LEU 129 HA 0.01 0.32 0.89 -0.75 4.35 4.81 1jhlA1 LEU 129 HB2 0.02 0.02 -0.01 -0.04 1.64 1.63 1jhlA1 LEU 129 HB3 0.01 0.01 -0.01 -0.04 1.64 1.61 1jhlA1 LEU 129 HG 0.02 -0.03 -0.53 -0.04 1.64 1.07 1jhlA1 LEU 129 HD13 0.04 0.03 -0.09 -0.04 0.93 0.86 1jhlA1 LEU 129 HD23 0.02 -0.00 -0.13 -0.04 0.89 0.74