============================================================================= 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 3 1.000 -5.095 -7.174 14.450 -99.200 -91.000 HIS 15 0.900 2.168 -10.134 8.842 -99.200 -91.000 TYR 20 0.840 10.980 -2.542 6.411 -99.200 -91.000 TYR 23 0.840 11.454 4.731 11.797 -99.200 -91.000 TRP 28 1.040 7.057 -0.419 12.665 -99.200 -91.000 TRP6 28 1.020 6.629 0.560 10.550 -99.200 -91.000 PHE 34 1.000 -1.591 7.825 20.380 -99.200 -91.000 PHE 38 1.000 -3.728 -0.544 19.091 -99.200 -91.000 TYR 53 0.840 -9.501 3.654 1.415 -99.200 -91.000 TRP 62 1.040 0.543 11.146 -1.729 -99.200 -91.000 TRP6 62 1.020 1.279 12.585 -3.451 -99.200 -91.000 TRP 63 1.040 1.319 6.234 0.290 -99.200 -91.000 TRP6 63 1.020 3.561 6.031 -0.421 -99.200 -91.000 TRP 108 1.040 1.603 5.843 8.733 -99.200 -91.000 TRP6 108 1.020 3.533 4.721 7.957 -99.200 -91.000 TRP 111 1.040 6.126 7.279 14.781 -99.200 -91.000 TRP6 111 1.020 7.895 8.640 14.002 -99.200 -91.000 TRP 123 1.040 2.615 2.873 22.571 -99.200 -91.000 TRP6 123 1.020 0.298 3.012 23.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jj1A1 LYS 1 HA -0.02 -0.03 0.19 -0.75 4.32 3.70 1jj1A1 LYS 1 HB2 -0.13 0.01 -0.00 -0.04 1.87 1.70 1jj1A1 LYS 1 HB3 -0.07 -0.02 0.03 -0.04 1.79 1.70 1jj1A1 LYS 1 HG2 -0.04 -0.04 0.00 -0.04 1.46 1.34 1jj1A1 LYS 1 HG3 -0.13 -0.03 -0.37 -0.04 1.46 0.89 1jj1A1 LYS 1 HD2 -0.22 -0.03 -0.02 -0.04 1.69 1.38 1jj1A1 LYS 1 HD3 -0.48 0.10 -0.01 -0.04 1.68 1.26 1jj1A1 LYS 1 HE2 -0.84 -0.02 -0.34 -0.04 2.99 1.75 1jj1A1 LYS 1 HE3 -0.32 0.03 -0.10 -0.04 2.99 2.55 1jj1A1 VAL 2 H -0.03 0.14 0.11 -0.55 8.24 7.91 1jj1A1 VAL 2 HA 0.12 0.26 1.05 -0.75 4.13 4.80 1jj1A1 VAL 2 HB 0.04 -0.08 0.13 -0.04 2.12 2.17 1jj1A1 VAL 2 HG13 0.13 0.05 -0.11 -0.04 0.97 1.00 1jj1A1 VAL 2 HG23 0.05 -0.01 -0.07 -0.04 0.95 0.87 1jj1A1 PHE 3 H 0.34 0.62 0.29 -0.55 8.34 9.04 1jj1A1 PHE 3 HA -0.03 0.03 0.59 -0.75 4.62 4.46 1jj1A1 PHE 3 HB2 -0.05 0.08 0.14 -0.04 3.15 3.29 1jj1A1 PHE 3 HB3 -0.20 0.02 -0.06 -0.04 3.06 2.78 1jj1A1 PHE 3 HD2 -0.04 -0.01 -0.10 -0.04 7.28 7.09 1jj1A1 PHE 3 HE2 -0.02 0.07 -0.03 -0.04 7.38 7.36 1jj1A1 PHE 3 HZ -0.02 -0.00 0.06 -0.04 7.32 7.32 1jj1A1 GLY 4 H 0.05 0.05 0.19 -0.55 8.43 8.18 1jj1A1 GLY 4 HA2 0.05 0.25 0.72 -0.51 4.01 4.51 1jj1A1 GLY 4 HA3 0.01 -0.00 0.35 -0.51 4.01 3.86 1jj1A1 ARG 5 H 0.00 0.22 0.13 -0.55 8.46 8.27 1jj1A1 ARG 5 HA -0.70 0.10 0.33 -0.75 4.34 3.32 1jj1A1 ARG 5 HB2 0.26 0.07 0.13 -0.04 1.90 2.32 1jj1A1 ARG 5 HB3 0.09 -0.07 0.15 -0.04 1.80 1.93 1jj1A1 ARG 5 HG2 0.14 0.06 -0.18 -0.04 1.67 1.65 1jj1A1 ARG 5 HG3 0.32 -0.04 0.03 -0.04 1.67 1.93 1jj1A1 ARG 5 HD2 0.37 0.08 0.04 -0.04 3.22 3.66 1jj1A1 ARG 5 HD3 0.53 -0.03 0.01 -0.04 3.22 3.68 1jj1A1 CYS 6 H -0.00 0.14 -0.06 -0.55 8.50 8.02 1jj1A1 CYS 6 HA 0.01 0.12 0.46 -0.75 4.58 4.41 1jj1A1 CYS 6 HB2 0.01 -0.01 0.06 -0.04 2.97 2.99 1jj1A1 CYS 6 HB3 0.01 -0.00 -0.00 -0.04 2.97 2.93 1jj1A1 GLU 7 H 0.00 0.07 -0.29 -0.55 8.60 7.83 1jj1A1 GLU 7 HA 0.05 0.09 0.45 -0.75 4.29 4.12 1jj1A1 GLU 7 HB2 0.03 0.02 0.12 -0.04 2.09 2.22 1jj1A1 GLU 7 HB3 0.11 -0.02 0.17 -0.04 1.99 2.21 1jj1A1 GLU 7 HG2 0.38 0.01 -0.19 -0.04 2.34 2.50 1jj1A1 GLU 7 HG3 0.08 0.02 0.06 -0.04 2.34 2.46 1jj1A1 LEU 8 H -0.07 0.56 -0.21 -0.55 8.37 8.10 1jj1A1 LEU 8 HA -0.34 0.04 0.50 -0.75 4.35 3.80 1jj1A1 LEU 8 HB2 -0.41 0.02 0.02 -0.04 1.64 1.23 1jj1A1 LEU 8 HB3 -0.43 0.17 0.08 -0.04 1.64 1.42 1jj1A1 LEU 8 HG -0.28 -0.06 -0.24 -0.04 1.64 1.02 1jj1A1 LEU 8 HD13 -0.81 -0.01 0.00 -0.04 0.93 0.07 1jj1A1 LEU 8 HD23 -0.23 0.02 -0.06 -0.04 0.89 0.57 1jj1A1 ALA 9 H -0.09 0.50 -0.09 -0.55 8.40 8.17 1jj1A1 ALA 9 HA -0.03 -0.02 0.34 -0.75 4.34 3.88 1jj1A1 ALA 9 HB3 0.02 0.05 0.07 -0.04 1.41 1.51 1jj1A1 ALA 10 H -0.01 0.52 -0.28 -0.55 8.40 8.08 1jj1A1 ALA 10 HA -0.01 -0.01 0.40 -0.75 4.34 3.97 1jj1A1 ALA 10 HB3 0.01 0.05 0.11 -0.04 1.41 1.53 1jj1A1 ALA 11 H -0.02 0.41 -0.18 -0.55 8.40 8.05 1jj1A1 ALA 11 HA 0.01 0.05 0.47 -0.75 4.34 4.12 1jj1A1 ALA 11 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1jj1A1 MET 12 H -0.10 0.74 -0.07 -0.55 8.47 8.49 1jj1A1 MET 12 HA -0.11 0.04 0.39 -0.75 4.52 4.09 1jj1A1 MET 12 HB2 -0.09 0.09 0.07 -0.04 2.15 2.18 1jj1A1 MET 12 HB3 -0.19 -0.09 -0.05 -0.04 2.03 1.66 1jj1A1 MET 12 HG2 -0.23 -0.03 -0.05 -0.04 2.63 2.28 1jj1A1 MET 12 HG3 -0.21 0.14 -0.01 -0.04 2.56 2.44 1jj1A1 MET 12 HE3 -0.14 0.03 -0.13 -0.04 2.10 1.82 1jj1A1 LYS 13 H -0.05 0.55 -0.25 -0.55 8.42 8.12 1jj1A1 LYS 13 HA -0.05 -0.14 0.47 -0.75 4.32 3.85 1jj1A1 LYS 13 HB2 -0.01 0.03 0.12 -0.04 1.87 1.98 1jj1A1 LYS 13 HB3 -0.03 0.15 0.15 -0.04 1.79 2.03 1jj1A1 LYS 13 HG2 -0.02 0.06 -0.13 -0.04 1.46 1.33 1jj1A1 LYS 13 HG3 -0.01 -0.08 0.07 -0.04 1.46 1.40 1jj1A1 LYS 13 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 1jj1A1 LYS 13 HD3 -0.00 -0.01 0.00 -0.04 1.68 1.63 1jj1A1 LYS 13 HE2 -0.00 0.05 -0.01 -0.04 2.99 2.99 1jj1A1 LYS 13 HE3 0.01 -0.02 0.00 -0.04 2.99 2.95 1jj1A1 ARG 14 H -0.07 0.53 -0.13 -0.55 8.46 8.24 1jj1A1 ARG 14 HA -0.11 0.01 0.41 -0.75 4.34 3.89 1jj1A1 ARG 14 HB2 -0.10 0.04 0.18 -0.04 1.90 1.98 1jj1A1 ARG 14 HB3 -0.19 0.15 0.21 -0.04 1.80 1.93 1jj1A1 ARG 14 HG2 -0.43 -0.01 -0.10 -0.04 1.67 1.09 1jj1A1 ARG 14 HG3 -0.17 -0.02 0.08 -0.04 1.67 1.52 1jj1A1 ARG 14 HD2 -0.12 -0.03 0.01 -0.04 3.22 3.04 1jj1A1 ARG 14 HD3 -0.08 -0.01 0.02 -0.04 3.22 3.11 1jj1A1 HIS 15 H -0.07 0.32 -0.43 -0.55 8.41 7.69 1jj1A1 HIS 15 HA -0.11 0.15 0.69 -0.75 4.63 4.61 1jj1A1 HIS 15 HB2 -0.20 0.02 0.07 -0.04 3.26 3.11 1jj1A1 HIS 15 HB3 -0.20 -0.03 0.12 -0.04 3.20 3.05 1jj1A1 HIS 15 HD2 -0.09 0.04 -0.00 -0.04 6.97 6.87 1jj1A1 HIS 15 HE1 -0.04 -0.07 -0.03 -0.04 7.75 7.57 1jj1A1 GLY 16 H -0.09 0.48 -0.49 -0.55 8.43 7.79 1jj1A1 GLY 16 HA2 -0.05 0.02 0.30 -0.51 4.01 3.78 1jj1A1 GLY 16 HA3 -0.06 0.07 0.37 -0.51 4.01 3.87 1jj1A1 LEU 17 H -0.20 0.49 -0.01 -0.55 8.37 8.10 1jj1A1 LEU 17 HA -0.43 0.20 0.64 -0.75 4.35 4.01 1jj1A1 LEU 17 HB2 -0.48 0.03 -0.04 -0.04 1.64 1.10 1jj1A1 LEU 17 HB3 -1.48 -0.09 -0.03 -0.04 1.64 0.01 1jj1A1 LEU 17 HG -0.60 0.09 -0.13 -0.04 1.64 0.96 1jj1A1 LEU 17 HD13 -0.86 -0.04 -0.05 -0.04 0.93 -0.06 1jj1A1 LEU 17 HD23 -1.59 0.02 -0.06 -0.04 0.89 -0.78 1jj1A1 ASP 18 H -0.04 0.13 -0.12 -0.55 8.40 7.83 1jj1A1 ASP 18 HA 0.18 -0.09 0.45 -0.75 4.63 4.42 1jj1A1 ASP 18 HB2 0.05 -0.02 0.11 -0.04 2.71 2.81 1jj1A1 ASP 18 HB3 0.04 0.11 0.12 -0.04 2.70 2.93 1jj1A1 ASN 19 H 0.28 0.32 0.25 -0.55 8.53 8.85 1jj1A1 ASN 19 HA 0.18 -0.10 -0.29 -0.75 4.76 3.79 1jj1A1 ASN 19 HB2 0.08 -0.11 -0.24 -0.04 2.88 2.57 1jj1A1 ASN 19 HB3 0.08 0.25 0.16 -0.04 2.79 3.24 1jj1A1 ASN 19 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 1jj1A1 ASN 19 HD22 0.03 0.07 0.00 -0.04 7.74 7.79 1jj1A1 TYR 20 H 0.38 0.55 -0.37 -0.55 8.29 8.30 1jj1A1 TYR 20 HA 0.09 0.05 0.40 -0.75 4.56 4.34 1jj1A1 TYR 20 HB2 -0.08 0.17 0.12 -0.04 3.06 3.23 1jj1A1 TYR 20 HB3 0.17 -0.05 0.12 -0.04 2.98 3.18 1jj1A1 TYR 20 HD2 0.10 0.02 -0.07 -0.04 7.15 7.16 1jj1A1 TYR 20 HE2 0.03 0.07 0.01 -0.04 6.85 6.92 1jj1A1 ARG 21 H -0.40 0.18 0.21 -0.55 8.46 7.89 1jj1A1 ARG 21 HA -0.14 0.03 0.33 -0.75 4.34 3.81 1jj1A1 ARG 21 HB2 0.22 0.10 -0.31 -0.04 1.90 1.87 1jj1A1 ARG 21 HB3 0.16 -0.02 0.20 -0.04 1.80 2.10 1jj1A1 ARG 21 HG2 -0.60 -0.02 -0.05 -0.04 1.67 0.96 1jj1A1 ARG 21 HG3 0.03 0.03 -0.16 -0.04 1.67 1.53 1jj1A1 ARG 21 HD2 -0.02 -0.00 0.05 -0.04 3.22 3.21 1jj1A1 ARG 21 HD3 -0.14 -0.02 0.08 -0.04 3.22 3.10 1jj1A1 GLY 22 H 0.01 0.52 -0.42 -0.55 8.43 8.00 1jj1A1 GLY 22 HA2 -0.05 -0.00 0.22 -0.51 4.01 3.66 1jj1A1 GLY 22 HA3 -0.18 0.12 0.47 -0.51 4.01 3.91 1jj1A1 TYR 23 H 0.31 0.49 -0.61 -0.55 8.29 7.93 1jj1A1 TYR 23 HA 0.02 0.13 0.96 -0.75 4.56 4.91 1jj1A1 TYR 23 HB2 0.05 0.15 0.07 -0.04 3.06 3.30 1jj1A1 TYR 23 HB3 -0.40 -0.08 -0.03 -0.04 2.98 2.43 1jj1A1 TYR 23 HD2 -0.10 0.09 -0.08 -0.04 7.15 7.02 1jj1A1 TYR 23 HE2 -0.15 0.04 0.02 -0.04 6.85 6.72 1jj1A1 SER 24 H 0.13 0.19 0.13 -0.55 8.46 8.36 1jj1A1 SER 24 HA 0.18 0.03 0.44 -0.75 4.49 4.39 1jj1A1 SER 24 HB2 0.13 -0.03 0.10 -0.04 3.95 4.10 1jj1A1 SER 24 HB3 0.10 0.15 0.10 -0.04 3.93 4.24 1jj1A1 LEU 25 H 0.18 0.18 0.16 -0.55 8.37 8.35 1jj1A1 LEU 25 HA 0.38 0.14 0.25 -0.75 4.35 4.36 1jj1A1 LEU 25 HB2 0.13 0.00 0.15 -0.04 1.64 1.87 1jj1A1 LEU 25 HB3 0.14 0.05 -0.10 -0.04 1.64 1.69 1jj1A1 LEU 25 HG 0.06 -0.01 -0.01 -0.04 1.64 1.64 1jj1A1 LEU 25 HD13 0.05 0.05 -0.04 -0.04 0.93 0.95 1jj1A1 LEU 25 HD23 0.07 0.00 -0.09 -0.04 0.89 0.83 1jj1A1 GLY 26 H 0.18 0.08 -0.27 -0.55 8.43 7.87 1jj1A1 GLY 26 HA2 0.25 0.06 0.28 -0.51 4.01 4.10 1jj1A1 GLY 26 HA3 0.24 0.12 0.07 -0.51 4.01 3.93 1jj1A1 ASN 27 H 0.15 0.32 -0.41 -0.55 8.53 8.04 1jj1A1 ASN 27 HA 0.22 0.04 0.38 -0.75 4.76 4.64 1jj1A1 ASN 27 HB2 -0.18 0.26 0.01 -0.04 2.88 2.93 1jj1A1 ASN 27 HB3 -0.39 0.02 -0.09 -0.04 2.79 2.29 1jj1A1 ASN 27 HD21 0.22 0.04 0.04 -0.04 7.03 7.29 1jj1A1 ASN 27 HD22 0.17 0.01 0.05 -0.04 7.74 7.93 1jj1A1 TRP 28 H 0.04 0.31 -0.19 -0.55 7.97 7.59 1jj1A1 TRP 28 HA -0.30 0.05 0.38 -0.75 4.62 4.00 1jj1A1 TRP 28 HB2 -0.10 0.08 0.05 -0.04 3.23 3.22 1jj1A1 TRP 28 HB3 -0.22 -0.02 -0.04 -0.04 3.23 2.91 1jj1A1 TRP 28 HD1 -0.00 -0.09 -0.22 -0.04 7.22 6.86 1jj1A1 TRP 28 HE1 0.08 0.23 0.08 -0.04 10.20 10.56 1jj1A1 TRP 28 HE3 -0.56 -0.05 -0.03 -0.04 7.59 6.91 1jj1A1 TRP 28 HZ2 0.09 0.15 -0.04 -0.04 7.44 7.60 1jj1A1 TRP 28 HZ3 -0.70 -0.01 -0.07 -0.04 7.13 6.31 1jj1A1 TRP 28 HH2 -0.06 0.05 -0.11 -0.04 7.19 7.03 1jj1A1 VAL 29 H 0.13 0.41 -0.18 -0.55 8.24 8.04 1jj1A1 VAL 29 HA 0.03 0.04 0.39 -0.75 4.13 3.84 1jj1A1 VAL 29 HB 0.15 0.05 0.04 -0.04 2.12 2.32 1jj1A1 VAL 29 HG13 0.12 0.03 -0.09 -0.04 0.97 0.99 1jj1A1 VAL 29 HG23 0.07 0.03 -0.09 -0.04 0.95 0.91 1jj1A1 CYS 30 H -0.15 0.60 -0.16 -0.55 8.50 8.24 1jj1A1 CYS 30 HA -1.42 0.02 0.37 -0.75 4.58 2.79 1jj1A1 CYS 30 HB2 -0.40 0.05 0.15 -0.04 2.97 2.72 1jj1A1 CYS 30 HB3 -0.03 0.07 0.16 -0.04 2.97 3.14 1jj1A1 ALA 31 H -0.10 0.59 -0.19 -0.55 8.40 8.16 1jj1A1 ALA 31 HA 0.05 -0.04 0.28 -0.75 4.34 3.88 1jj1A1 ALA 31 HB3 -0.31 0.02 0.07 -0.04 1.41 1.15 1jj1A1 ALA 32 H -0.13 0.51 -0.20 -0.55 8.40 8.03 1jj1A1 ALA 32 HA -0.10 0.18 0.48 -0.75 4.34 4.14 1jj1A1 ALA 32 HB3 0.07 0.00 0.07 -0.04 1.41 1.50 1jj1A1 LYS 33 H -0.41 0.53 -0.30 -0.55 8.42 7.68 1jj1A1 LYS 33 HA -1.39 -0.07 0.43 -0.75 4.32 2.53 1jj1A1 LYS 33 HB2 -1.17 -0.02 0.08 -0.04 1.87 0.72 1jj1A1 LYS 33 HB3 -1.29 0.21 0.20 -0.04 1.79 0.87 1jj1A1 LYS 33 HG2 -1.27 -0.02 -0.04 -0.04 1.46 0.09 1jj1A1 LYS 33 HG3 -1.65 0.04 -0.32 -0.04 1.46 -0.52 1jj1A1 LYS 33 HD2 -0.96 -0.07 0.07 -0.04 1.69 0.69 1jj1A1 LYS 33 HD3 -0.78 -0.03 -0.02 -0.04 1.68 0.81 1jj1A1 LYS 33 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1jj1A1 LYS 33 HE3 -0.36 0.02 -0.06 -0.04 2.99 2.56 1jj1A1 PHE 34 H -0.35 0.47 -0.07 -0.55 8.34 7.84 1jj1A1 PHE 34 HA -0.14 0.15 0.60 -0.75 4.62 4.48 1jj1A1 PHE 34 HB2 -0.11 0.01 -0.04 -0.04 3.15 2.98 1jj1A1 PHE 34 HB3 -0.06 -0.03 0.04 -0.04 3.06 2.97 1jj1A1 PHE 34 HD2 -0.13 0.04 -0.07 -0.04 7.28 7.08 1jj1A1 PHE 34 HE2 0.07 -0.01 -0.06 -0.04 7.38 7.34 1jj1A1 PHE 34 HZ 0.29 -0.02 -0.03 -0.04 7.32 7.52 1jj1A1 GLU 35 H -0.06 0.43 -0.21 -0.55 8.60 8.22 1jj1A1 GLU 35 HA 0.09 0.03 0.58 -0.75 4.29 4.23 1jj1A1 GLU 35 HB2 -0.01 0.11 0.11 -0.04 2.09 2.26 1jj1A1 GLU 35 HB3 0.10 -0.01 -0.22 -0.04 1.99 1.81 1jj1A1 GLU 35 HG2 0.10 -0.01 -0.01 -0.04 2.34 2.38 1jj1A1 GLU 35 HG3 0.11 0.01 -0.10 -0.04 2.34 2.32 1jj1A1 SER 36 H -0.08 0.34 0.04 -0.55 8.46 8.21 1jj1A1 SER 36 HA -0.00 0.23 0.88 -0.75 4.49 4.84 1jj1A1 SER 36 HB2 0.03 0.02 0.08 -0.04 3.95 4.04 1jj1A1 SER 36 HB3 0.03 0.09 -0.20 -0.04 3.93 3.81 1jj1A1 ASN 37 H -0.24 0.30 0.00 -0.55 8.53 8.04 1jj1A1 ASN 37 HA -0.53 0.15 0.49 -0.75 4.76 4.11 1jj1A1 ASN 37 HB2 -0.12 0.01 -0.14 -0.04 2.88 2.59 1jj1A1 ASN 37 HB3 -0.07 0.10 0.19 -0.04 2.79 2.97 1jj1A1 ASN 37 HD21 -0.02 -0.05 0.03 -0.04 7.03 6.95 1jj1A1 ASN 37 HD22 -0.02 0.01 0.04 -0.04 7.74 7.72 1jj1A1 PHE 38 H -0.18 0.36 -0.16 -0.55 8.34 7.80 1jj1A1 PHE 38 HA -0.03 -0.02 0.17 -0.75 4.62 3.99 1jj1A1 PHE 38 HB2 0.04 0.26 0.02 -0.04 3.15 3.43 1jj1A1 PHE 38 HB3 0.11 -0.16 0.16 -0.04 3.06 3.13 1jj1A1 PHE 38 HD2 -0.04 0.05 -0.15 -0.04 7.28 7.11 1jj1A1 PHE 38 HE2 -0.07 0.07 -0.02 -0.04 7.38 7.32 1jj1A1 PHE 38 HZ -0.07 0.00 -0.04 -0.04 7.32 7.17 1jj1A1 ASN 39 H 0.07 0.34 -0.56 -0.55 8.53 7.83 1jj1A1 ASN 39 HA 0.13 0.18 0.91 -0.75 4.76 5.22 1jj1A1 ASN 39 HB2 0.05 0.18 0.04 -0.04 2.88 3.11 1jj1A1 ASN 39 HB3 0.05 -0.02 0.16 -0.04 2.79 2.94 1jj1A1 ASN 39 HD21 0.04 -0.03 -0.06 -0.04 7.03 6.94 1jj1A1 ASN 39 HD22 0.04 0.07 -0.02 -0.04 7.74 7.79 1jj1A1 THR 40 H 0.15 0.68 0.30 -0.55 8.28 8.86 1jj1A1 THR 40 HA 0.11 -0.15 0.40 -0.75 4.39 3.99 1jj1A1 THR 40 HB 0.11 0.13 -0.03 -0.04 4.32 4.49 1jj1A1 THR 40 HG23 0.32 -0.02 0.03 -0.04 1.22 1.50 1jj1A1 GLN 41 H 0.07 0.07 -0.40 -0.55 8.47 7.66 1jj1A1 GLN 41 HA 0.07 0.19 0.73 -0.75 4.36 4.60 1jj1A1 GLN 41 HB2 0.04 -0.02 -0.03 -0.04 2.15 2.10 1jj1A1 GLN 41 HB3 0.04 -0.03 0.05 -0.04 2.02 2.03 1jj1A1 GLN 41 HG2 0.05 0.04 -0.18 -0.04 2.40 2.27 1jj1A1 GLN 41 HG3 0.03 -0.01 -0.03 -0.04 2.39 2.34 1jj1A1 GLN 41 HE21 0.04 -0.01 0.07 -0.04 6.97 7.02 1jj1A1 GLN 41 HE22 0.05 0.04 -0.15 -0.04 7.69 7.58 1jj1A1 ALA 42 H 0.06 0.26 -0.28 -0.55 8.40 7.89 1jj1A1 ALA 42 HA 0.03 0.02 0.41 -0.75 4.34 4.04 1jj1A1 ALA 42 HB3 0.03 0.04 0.03 -0.04 1.41 1.47 1jj1A1 THR 43 H -0.01 0.27 0.27 -0.55 8.28 8.26 1jj1A1 THR 43 HA -0.12 0.41 0.87 -0.75 4.39 4.80 1jj1A1 THR 43 HB -0.27 -0.07 0.04 -0.04 4.32 3.97 1jj1A1 THR 43 HG23 0.03 0.04 -0.18 -0.04 1.22 1.06 1jj1A1 ASN 44 H -0.17 0.35 0.25 -0.55 8.53 8.42 1jj1A1 ASN 44 HA -0.04 0.13 0.80 -0.75 4.76 4.89 1jj1A1 ASN 44 HB2 -0.01 0.11 -0.12 -0.04 2.88 2.81 1jj1A1 ASN 44 HB3 -0.02 -0.08 0.05 -0.04 2.79 2.70 1jj1A1 ASN 44 HD21 0.00 -0.00 0.04 -0.04 7.03 7.02 1jj1A1 ASN 44 HD22 -0.01 0.03 0.10 -0.04 7.74 7.83 1jj1A1 ARG 45 H -0.04 0.17 0.15 -0.55 8.46 8.18 1jj1A1 ARG 45 HA -0.06 0.13 0.74 -0.75 4.34 4.39 1jj1A1 ARG 45 HB2 -0.03 -0.03 0.13 -0.04 1.90 1.93 1jj1A1 ARG 45 HB3 -0.02 0.04 -0.08 -0.04 1.80 1.70 1jj1A1 ARG 45 HG2 -0.04 -0.05 -0.04 -0.04 1.67 1.50 1jj1A1 ARG 45 HG3 -0.02 0.01 -0.02 -0.04 1.67 1.60 1jj1A1 ARG 45 HD2 -0.04 0.11 -0.04 -0.04 3.22 3.21 1jj1A1 ARG 45 HD3 -0.02 0.01 -0.11 -0.04 3.22 3.07 1jj1A1 ASN 46 H -0.03 0.64 0.30 -0.55 8.53 8.90 1jj1A1 ASN 46 HA -0.00 0.23 0.91 -0.75 4.76 5.14 1jj1A1 ASN 46 HB2 -0.01 -0.06 0.02 -0.04 2.88 2.78 1jj1A1 ASN 46 HB3 0.01 -0.09 0.09 -0.04 2.79 2.75 1jj1A1 ASN 46 HD21 0.03 0.04 -0.11 -0.04 7.03 6.94 1jj1A1 ASN 46 HD22 0.02 -0.02 -0.00 -0.04 7.74 7.70 1jj1A1 THR 47 H 0.00 0.18 0.16 -0.55 8.28 8.08 1jj1A1 THR 47 HA -0.01 0.13 0.37 -0.75 4.39 4.13 1jj1A1 THR 47 HB -0.00 0.05 0.11 -0.04 4.32 4.43 1jj1A1 THR 47 HG23 0.00 0.01 0.09 -0.04 1.22 1.28 1jj1A1 ASP 48 H -0.01 -0.00 -0.30 -0.55 8.40 7.54 1jj1A1 ASP 48 HA -0.03 0.22 0.63 -0.75 4.63 4.70 1jj1A1 ASP 48 HB2 -0.06 0.09 0.16 -0.04 2.71 2.85 1jj1A1 ASP 48 HB3 -0.02 -0.00 0.05 -0.04 2.70 2.69 1jj1A1 GLY 49 H -0.03 0.42 -0.42 -0.55 8.43 7.86 1jj1A1 GLY 49 HA2 -0.02 0.05 0.33 -0.51 4.01 3.86 1jj1A1 GLY 49 HA3 -0.04 0.16 0.63 -0.51 4.01 4.25 1jj1A1 SER 50 H -0.05 -0.07 -0.40 -0.55 8.46 7.40 1jj1A1 SER 50 HA -0.03 0.15 0.57 -0.75 4.49 4.44 1jj1A1 SER 50 HB2 -0.04 -0.21 0.06 -0.04 3.95 3.72 1jj1A1 SER 50 HB3 -0.12 0.14 -0.05 -0.04 3.93 3.86 1jj1A1 THR 51 H 0.05 0.08 0.23 -0.55 8.28 8.10 1jj1A1 THR 51 HA -0.10 0.35 0.99 -0.75 4.39 4.87 1jj1A1 THR 51 HB -0.11 -0.09 0.00 -0.04 4.32 4.08 1jj1A1 THR 51 HG23 -0.65 0.03 -0.22 -0.04 1.22 0.34 1jj1A1 ASP 52 H -0.15 0.66 0.29 -0.55 8.40 8.65 1jj1A1 ASP 52 HA 0.10 0.15 0.48 -0.75 4.63 4.60 1jj1A1 ASP 52 HB2 -0.01 -0.02 0.07 -0.04 2.71 2.72 1jj1A1 ASP 52 HB3 0.08 0.08 -0.18 -0.04 2.70 2.64 1jj1A1 TYR 53 H 0.27 0.52 0.08 -0.55 8.29 8.61 1jj1A1 TYR 53 HA 0.06 0.34 1.19 -0.75 4.56 5.40 1jj1A1 TYR 53 HB2 0.08 -0.05 0.05 -0.04 3.06 3.10 1jj1A1 TYR 53 HB3 0.05 0.09 -0.14 -0.04 2.98 2.94 1jj1A1 TYR 53 HD2 0.05 0.14 -0.11 -0.04 7.15 7.19 1jj1A1 TYR 53 HE2 0.03 -0.03 -0.09 -0.04 6.85 6.72 1jj1A1 GLY 54 H 0.14 0.60 0.14 -0.55 8.43 8.76 1jj1A1 GLY 54 HA2 0.10 0.34 0.35 -0.51 4.01 4.29 1jj1A1 GLY 54 HA3 0.11 0.09 0.50 -0.51 4.01 4.21 1jj1A1 ILE 55 H 0.06 0.23 0.19 -0.55 8.25 8.18 1jj1A1 ILE 55 HA 0.06 0.17 0.18 -0.75 4.18 3.83 1jj1A1 ILE 55 HB 0.05 0.06 -0.06 -0.04 1.89 1.90 1jj1A1 ILE 55 HG12 -0.03 -0.03 -0.12 -0.04 1.49 1.27 1jj1A1 ILE 55 HG13 0.07 -0.05 -0.07 -0.04 1.21 1.12 1jj1A1 ILE 55 HG23 -0.06 0.00 -0.06 -0.04 0.93 0.77 1jj1A1 ILE 55 HD13 -0.06 0.01 -0.11 -0.04 0.88 0.68 1jj1A1 LEU 56 H 0.07 0.10 -0.32 -0.55 8.37 7.66 1jj1A1 LEU 56 HA -0.04 0.19 0.75 -0.75 4.35 4.49 1jj1A1 LEU 56 HB2 0.02 -0.05 -0.04 -0.04 1.64 1.52 1jj1A1 LEU 56 HB3 0.25 0.00 -0.04 -0.04 1.64 1.81 1jj1A1 LEU 56 HG -0.67 -0.01 -0.04 -0.04 1.64 0.88 1jj1A1 LEU 56 HD13 -0.23 0.01 -0.16 -0.04 0.93 0.51 1jj1A1 LEU 56 HD23 -0.13 -0.00 -0.11 -0.04 0.89 0.60 1jj1A1 GLN 57 H 0.13 0.50 -0.55 -0.55 8.47 7.99 1jj1A1 GLN 57 HA 0.15 0.05 -0.11 -0.75 4.36 3.69 1jj1A1 GLN 57 HB2 0.23 0.01 -0.33 -0.04 2.15 2.02 1jj1A1 GLN 57 HB3 0.14 -0.10 0.01 -0.04 2.02 2.03 1jj1A1 GLN 57 HG2 0.09 0.09 -0.42 -0.04 2.40 2.12 1jj1A1 GLN 57 HG3 0.09 0.12 -0.23 -0.04 2.39 2.33 1jj1A1 GLN 57 HE21 0.03 -0.01 -0.61 -0.04 6.97 6.34 1jj1A1 GLN 57 HE22 0.07 0.53 -0.26 -0.04 7.69 7.98 1jj1A1 ILE 58 H 0.22 0.43 -0.04 -0.55 8.25 8.30 1jj1A1 ILE 58 HA 0.18 0.10 0.55 -0.75 4.18 4.25 1jj1A1 ILE 58 HB 0.19 0.03 0.08 -0.04 1.89 2.15 1jj1A1 ILE 58 HG12 0.17 0.04 -0.10 -0.04 1.49 1.56 1jj1A1 ILE 58 HG13 0.24 -0.04 -0.24 -0.04 1.21 1.13 1jj1A1 ILE 58 HG23 0.18 -0.01 -0.18 -0.04 0.93 0.88 1jj1A1 ILE 58 HD13 0.09 0.01 -0.04 -0.04 0.88 0.90 1jj1A1 ASN 59 H 0.40 0.16 0.23 -0.55 8.53 8.78 1jj1A1 ASN 59 HA 0.23 0.31 0.71 -0.75 4.76 5.25 1jj1A1 ASN 59 HB2 0.26 0.18 0.13 -0.04 2.88 3.40 1jj1A1 ASN 59 HB3 0.47 -0.05 0.20 -0.04 2.79 3.37 1jj1A1 ASN 59 HD21 0.04 -0.04 -0.13 -0.04 7.03 6.86 1jj1A1 ASN 59 HD22 0.10 0.12 -0.15 -0.04 7.74 7.77 1jj1A1 SER 60 H 0.18 0.55 0.35 -0.55 8.46 8.99 1jj1A1 SER 60 HA 0.12 0.09 0.55 -0.75 4.49 4.50 1jj1A1 SER 60 HB2 0.10 -0.09 0.19 -0.04 3.95 4.11 1jj1A1 SER 60 HB3 0.40 0.12 0.17 -0.04 3.93 4.58 1jj1A1 ARG 61 H -0.13 0.02 -0.28 -0.55 8.46 7.52 1jj1A1 ARG 61 HA -0.35 0.22 0.59 -0.75 4.34 4.05 1jj1A1 ARG 61 HB2 -0.41 -0.04 0.01 -0.04 1.90 1.43 1jj1A1 ARG 61 HB3 -0.89 -0.07 0.05 -0.04 1.80 0.85 1jj1A1 ARG 61 HG2 -1.91 0.02 -0.19 -0.04 1.67 -0.45 1jj1A1 ARG 61 HG3 -0.69 0.19 -0.05 -0.04 1.67 1.08 1jj1A1 ARG 61 HD2 -0.41 -0.01 -0.02 -0.04 3.22 2.74 1jj1A1 ARG 61 HD3 -0.75 -0.06 -0.03 -0.04 3.22 2.33 1jj1A1 TRP 62 H -0.26 0.02 -0.03 -0.55 7.97 7.16 1jj1A1 TRP 62 HA -0.41 0.28 1.13 -0.75 4.62 4.86 1jj1A1 TRP 62 HB2 -1.92 0.01 0.05 -0.04 3.23 1.33 1jj1A1 TRP 62 HB3 -1.23 0.07 0.06 -0.04 3.23 2.09 1jj1A1 TRP 62 HD1 -0.10 -0.04 0.04 -0.04 7.22 7.08 1jj1A1 TRP 62 HE1 -0.05 0.01 -0.01 -0.04 10.20 10.10 1jj1A1 TRP 62 HE3 -0.32 0.00 0.01 -0.04 7.59 7.25 1jj1A1 TRP 62 HZ2 -0.06 -0.01 -0.02 -0.04 7.44 7.31 1jj1A1 TRP 62 HZ3 -0.13 0.03 -0.00 -0.04 7.13 6.99 1jj1A1 TRP 62 HH2 -0.08 0.01 -0.01 -0.04 7.19 7.07 1jj1A1 TRP 63 H 0.05 0.42 0.21 -0.55 7.97 8.10 1jj1A1 TRP 63 HA 0.10 0.11 1.06 -0.75 4.62 5.13 1jj1A1 TRP 63 HB2 0.09 0.06 0.02 -0.04 3.23 3.36 1jj1A1 TRP 63 HB3 0.07 0.03 -0.04 -0.04 3.23 3.25 1jj1A1 TRP 63 HD1 0.13 -0.10 0.18 -0.04 7.22 7.38 1jj1A1 TRP 63 HE1 -0.04 0.05 0.04 -0.04 10.20 10.21 1jj1A1 TRP 63 HE3 0.05 -0.04 -0.17 -0.04 7.59 7.39 1jj1A1 TRP 63 HZ2 -0.25 0.03 -0.00 -0.04 7.44 7.17 1jj1A1 TRP 63 HZ3 -0.00 0.10 -0.15 -0.04 7.13 7.04 1jj1A1 TRP 63 HH2 -0.11 0.09 0.00 -0.04 7.19 7.13 1jj1A1 CYS 64 H 0.18 0.26 0.11 -0.55 8.50 8.50 1jj1A1 CYS 64 HA 0.08 0.23 0.88 -0.75 4.58 5.02 1jj1A1 CYS 64 HB2 -0.02 0.06 -0.32 -0.04 2.97 2.64 1jj1A1 CYS 64 HB3 0.10 0.04 -0.29 -0.04 2.97 2.78 1jj1A1 ASN 65 H -0.01 0.60 0.28 -0.55 8.53 8.85 1jj1A1 ASN 65 HA -0.02 0.21 1.02 -0.75 4.76 5.22 1jj1A1 ASN 65 HB2 -0.01 0.08 -0.04 -0.04 2.88 2.87 1jj1A1 ASN 65 HB3 -0.02 0.03 0.10 -0.04 2.79 2.86 1jj1A1 ASN 65 HD21 -0.02 0.05 -0.08 -0.04 7.03 6.94 1jj1A1 ASN 65 HD22 -0.02 0.02 -0.08 -0.04 7.74 7.62 1jj1A1 ASP 66 H -0.02 0.20 0.25 -0.55 8.40 8.30 1jj1A1 ASP 66 HA -0.07 0.18 1.01 -0.75 4.63 5.00 1jj1A1 ASP 66 HB2 0.05 0.09 0.15 -0.04 2.71 2.96 1jj1A1 ASP 66 HB3 -0.09 -0.01 -0.02 -0.04 2.70 2.54 1jj1A1 GLY 67 H -0.02 0.02 0.09 -0.55 8.43 7.98 1jj1A1 GLY 67 HA2 -0.02 0.06 0.33 -0.51 4.01 3.87 1jj1A1 GLY 67 HA3 -0.01 0.15 0.37 -0.51 4.01 4.01 1jj1A1 ARG 68 H 0.01 -0.04 -0.45 -0.55 8.46 7.42 1jj1A1 ARG 68 HA -0.01 0.25 0.88 -0.75 4.34 4.71 1jj1A1 ARG 68 HB2 0.00 0.00 0.16 -0.04 1.90 2.02 1jj1A1 ARG 68 HB3 0.01 0.05 -0.07 -0.04 1.80 1.74 1jj1A1 ARG 68 HG2 0.04 -0.04 -0.11 -0.04 1.67 1.52 1jj1A1 ARG 68 HG3 0.03 0.05 -0.18 -0.04 1.67 1.53 1jj1A1 ARG 68 HD2 0.03 0.02 -0.02 -0.04 3.22 3.21 1jj1A1 ARG 68 HD3 0.07 -0.03 -0.03 -0.04 3.22 3.18 1jj1A1 THR 69 H -0.02 -0.05 -0.05 -0.55 8.28 7.60 1jj1A1 THR 69 HA -0.04 0.40 0.91 -0.75 4.39 4.90 1jj1A1 THR 69 HB -0.06 -0.04 0.09 -0.04 4.32 4.27 1jj1A1 THR 69 HG23 -0.12 0.03 -0.39 -0.04 1.22 0.70 1jj1A1 PRO 70 HA -0.07 -0.01 0.46 -0.51 4.44 4.31 1jj1A1 PRO 70 HB2 -0.08 0.05 0.07 -0.04 2.28 2.28 1jj1A1 PRO 70 HB3 -0.06 0.00 0.08 -0.04 2.02 2.01 1jj1A1 PRO 70 HG2 -0.05 0.06 0.09 -0.04 2.03 2.09 1jj1A1 PRO 70 HG3 -0.04 0.03 0.04 -0.04 2.03 2.01 1jj1A1 PRO 70 HD2 -0.07 0.17 0.22 -0.04 3.68 3.95 1jj1A1 PRO 70 HD3 -0.05 0.34 0.30 -0.04 3.65 4.21 1jj1A1 GLY 71 H -0.09 0.10 0.19 -0.55 8.43 8.09 1jj1A1 GLY 71 HA2 -0.11 0.02 0.33 -0.51 4.01 3.74 1jj1A1 GLY 71 HA3 -0.18 0.05 0.43 -0.51 4.01 3.81 1jj1A1 SER 72 H -0.12 0.10 -0.10 -0.55 8.46 7.79 1jj1A1 SER 72 HA -0.24 0.27 0.52 -0.75 4.49 4.29 1jj1A1 SER 72 HB2 -0.10 0.09 0.14 -0.04 3.95 4.04 1jj1A1 SER 72 HB3 -0.08 -0.06 0.08 -0.04 3.93 3.83 1jj1A1 ARG 73 H -0.16 0.23 0.22 -0.55 8.46 8.20 1jj1A1 ARG 73 HA -0.05 0.19 0.86 -0.75 4.34 4.59 1jj1A1 ARG 73 HB2 -0.05 -0.02 0.24 -0.04 1.90 2.03 1jj1A1 ARG 73 HB3 -0.02 -0.03 0.07 -0.04 1.80 1.79 1jj1A1 ARG 73 HG2 -0.09 0.22 -0.05 -0.04 1.67 1.71 1jj1A1 ARG 73 HG3 0.24 -0.07 0.05 -0.04 1.67 1.85 1jj1A1 ARG 73 HD2 0.02 -0.03 0.04 -0.04 3.22 3.20 1jj1A1 ARG 73 HD3 -0.01 0.06 -0.04 -0.04 3.22 3.18 1jj1A1 ASN 74 H -0.06 -0.01 -0.24 -0.55 8.53 7.67 1jj1A1 ASN 74 HA 0.04 -0.09 -0.27 -0.75 4.76 3.69 1jj1A1 ASN 74 HB2 -0.01 -0.05 -0.30 -0.04 2.88 2.49 1jj1A1 ASN 74 HB3 0.00 0.21 -0.13 -0.04 2.79 2.83 1jj1A1 ASN 74 HD21 0.01 -0.02 -0.13 -0.04 7.03 6.84 1jj1A1 ASN 74 HD22 0.01 0.09 -0.07 -0.04 7.74 7.72 1jj1A1 LEU 75 H -0.02 0.73 0.11 -0.55 8.37 8.65 1jj1A1 LEU 75 HA 0.07 0.14 0.40 -0.75 4.35 4.20 1jj1A1 LEU 75 HB2 -0.11 0.04 0.09 -0.04 1.64 1.62 1jj1A1 LEU 75 HB3 0.27 -0.01 0.01 -0.04 1.64 1.87 1jj1A1 LEU 75 HG -0.05 -0.02 0.02 -0.04 1.64 1.56 1jj1A1 LEU 75 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 1jj1A1 LEU 75 HD23 -0.31 -0.03 0.03 -0.04 0.89 0.54 1jj1A1 CYS 76 H 0.24 0.39 -0.15 -0.55 8.50 8.43 1jj1A1 CYS 76 HA 0.17 0.19 0.80 -0.75 4.58 4.98 1jj1A1 CYS 76 HB2 0.22 0.28 0.06 -0.04 2.97 3.50 1jj1A1 CYS 76 HB3 0.11 -0.05 0.02 -0.04 2.97 3.01 1jj1A1 ASN 77 H 0.09 0.33 -0.32 -0.55 8.53 8.09 1jj1A1 ASN 77 HA 0.04 0.04 0.31 -0.75 4.76 4.39 1jj1A1 ASN 77 HB2 0.04 0.06 -0.11 -0.04 2.88 2.83 1jj1A1 ASN 77 HB3 0.04 0.10 0.07 -0.04 2.79 2.96 1jj1A1 ASN 77 HD21 0.01 -0.05 0.02 -0.04 7.03 6.97 1jj1A1 ASN 77 HD22 0.02 0.01 0.04 -0.04 7.74 7.77 1jj1A1 ILE 78 H 0.04 0.13 -0.01 -0.55 8.25 7.86 1jj1A1 ILE 78 HA 0.01 0.20 0.71 -0.75 4.18 4.34 1jj1A1 ILE 78 HB 0.00 -0.00 0.01 -0.04 1.89 1.86 1jj1A1 ILE 78 HG12 0.07 -0.02 -0.27 -0.04 1.49 1.23 1jj1A1 ILE 78 HG13 0.03 -0.14 -0.34 -0.04 1.21 0.72 1jj1A1 ILE 78 HG23 0.02 0.09 -0.25 -0.04 0.93 0.75 1jj1A1 ILE 78 HD13 0.03 -0.01 -0.19 -0.04 0.88 0.67 1jj1A1 PRO 79 HA -0.05 0.23 0.74 -0.51 4.44 4.85 1jj1A1 PRO 79 HB2 -0.05 -0.10 0.09 -0.04 2.28 2.17 1jj1A1 PRO 79 HB3 -0.03 0.11 0.13 -0.04 2.02 2.19 1jj1A1 PRO 79 HG2 -0.03 -0.11 0.10 -0.04 2.03 1.95 1jj1A1 PRO 79 HG3 -0.02 0.12 0.07 -0.04 2.03 2.16 1jj1A1 PRO 79 HD2 -0.01 0.15 0.24 -0.04 3.68 4.02 1jj1A1 PRO 79 HD3 -0.01 0.19 0.10 -0.04 3.65 3.89 1jj1A1 CYS 80 H -0.16 0.58 0.13 -0.55 8.50 8.51 1jj1A1 CYS 80 HA -0.21 0.10 0.31 -0.75 4.58 4.04 1jj1A1 CYS 80 HB2 -0.72 0.03 -0.06 -0.04 2.97 2.17 1jj1A1 CYS 80 HB3 -1.68 0.06 -0.09 -0.04 2.97 1.21 1jj1A1 SER 81 H -0.16 0.11 -0.22 -0.55 8.46 7.65 1jj1A1 SER 81 HA -0.08 0.13 0.34 -0.75 4.49 4.12 1jj1A1 SER 81 HB2 -0.02 0.06 0.02 -0.04 3.95 3.97 1jj1A1 SER 81 HB3 -0.05 0.03 0.07 -0.04 3.93 3.93 1jj1A1 ALA 82 H -0.06 0.28 -0.53 -0.55 8.40 7.55 1jj1A1 ALA 82 HA -0.01 0.08 0.39 -0.75 4.34 4.04 1jj1A1 ALA 82 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 1jj1A1 LEU 83 H -0.05 0.49 -0.55 -0.55 8.37 7.72 1jj1A1 LEU 83 HA 0.01 0.01 0.59 -0.75 4.35 4.21 1jj1A1 LEU 83 HB2 0.04 0.18 -0.04 -0.04 1.64 1.78 1jj1A1 LEU 83 HB3 0.08 -0.05 0.02 -0.04 1.64 1.64 1jj1A1 LEU 83 HG -0.01 0.04 -0.13 -0.04 1.64 1.49 1jj1A1 LEU 83 HD13 0.09 -0.02 -0.10 -0.04 0.93 0.86 1jj1A1 LEU 83 HD23 0.02 -0.01 -0.29 -0.04 0.89 0.56 1jj1A1 LEU 84 H 0.02 0.36 -0.48 -0.55 8.37 7.73 1jj1A1 LEU 84 HA 0.08 0.39 0.91 -0.75 4.35 4.97 1jj1A1 LEU 84 HB2 0.05 0.05 0.14 -0.04 1.64 1.84 1jj1A1 LEU 84 HB3 0.08 -0.00 0.20 -0.04 1.64 1.88 1jj1A1 LEU 84 HG 0.13 -0.03 -0.13 -0.04 1.64 1.58 1jj1A1 LEU 84 HD13 0.18 -0.02 -0.02 -0.04 0.93 1.03 1jj1A1 LEU 84 HD23 0.21 0.03 -0.09 -0.04 0.89 1.00 1jj1A1 SER 85 H 0.03 0.13 -0.46 -0.55 8.46 7.62 1jj1A1 SER 85 HA 0.03 0.16 0.81 -0.75 4.49 4.74 1jj1A1 SER 85 HB2 0.01 0.04 0.04 -0.04 3.95 4.00 1jj1A1 SER 85 HB3 0.02 0.16 0.11 -0.04 3.93 4.18 1jj1A1 SER 86 H 0.03 0.13 0.15 -0.55 8.46 8.22 1jj1A1 SER 86 HA 0.07 0.16 0.42 -0.75 4.49 4.39 1jj1A1 SER 86 HB2 0.01 -0.06 0.08 -0.04 3.95 3.94 1jj1A1 SER 86 HB3 -0.03 -0.02 0.03 -0.04 3.93 3.87 1jj1A1 ASP 87 H 0.04 0.02 -0.15 -0.55 8.40 7.76 1jj1A1 ASP 87 HA 0.09 0.09 0.56 -0.75 4.63 4.62 1jj1A1 ASP 87 HB2 0.03 0.05 0.09 -0.04 2.71 2.84 1jj1A1 ASP 87 HB3 0.02 0.01 0.13 -0.04 2.70 2.81 1jj1A1 ILE 88 H 0.02 0.19 0.12 -0.55 8.25 8.03 1jj1A1 ILE 88 HA -0.06 0.25 0.54 -0.75 4.18 4.14 1jj1A1 ILE 88 HB -0.23 -0.06 0.10 -0.04 1.89 1.67 1jj1A1 ILE 88 HG12 -0.11 0.01 0.03 -0.04 1.49 1.37 1jj1A1 ILE 88 HG13 -0.48 0.01 -0.30 -0.04 1.21 0.40 1jj1A1 ILE 88 HG23 -0.19 0.05 -0.03 -0.04 0.93 0.71 1jj1A1 ILE 88 HD13 -0.26 0.01 -0.17 -0.04 0.88 0.42 1jj1A1 THR 89 H -0.14 0.08 -0.39 -0.55 8.28 7.28 1jj1A1 THR 89 HA -0.52 0.09 0.31 -0.75 4.39 3.51 1jj1A1 THR 89 HB -0.06 -0.01 0.05 -0.04 4.32 4.26 1jj1A1 THR 89 HG23 -0.03 0.03 -0.13 -0.04 1.22 1.05 1jj1A1 ALA 90 H -0.07 0.19 -0.12 -0.55 8.40 7.85 1jj1A1 ALA 90 HA -0.06 0.09 0.39 -0.75 4.34 4.01 1jj1A1 ALA 90 HB3 -0.03 0.05 -0.01 -0.04 1.41 1.38 1jj1A1 SER 91 H -0.08 0.16 -0.27 -0.55 8.46 7.72 1jj1A1 SER 91 HA -0.02 0.05 0.42 -0.75 4.49 4.18 1jj1A1 SER 91 HB2 -0.10 0.11 0.12 -0.04 3.95 4.04 1jj1A1 SER 91 HB3 -0.04 -0.06 -0.01 -0.04 3.93 3.77 1jj1A1 VAL 92 H -0.22 0.60 -0.08 -0.55 8.24 7.99 1jj1A1 VAL 92 HA -0.29 -0.00 0.44 -0.75 4.13 3.52 1jj1A1 VAL 92 HB -0.37 0.09 0.11 -0.04 2.12 1.91 1jj1A1 VAL 92 HG13 -0.35 0.01 -0.15 -0.04 0.97 0.43 1jj1A1 VAL 92 HG23 -0.36 0.01 -0.04 -0.04 0.95 0.51 1jj1A1 ASN 93 H -0.16 0.59 -0.08 -0.55 8.53 8.33 1jj1A1 ASN 93 HA -0.16 0.05 0.39 -0.75 4.76 4.28 1jj1A1 ASN 93 HB2 -0.07 0.06 0.15 -0.04 2.88 2.98 1jj1A1 ASN 93 HB3 -0.05 0.01 0.00 -0.04 2.79 2.71 1jj1A1 ASN 93 HD21 -0.03 -0.05 -0.04 -0.04 7.03 6.87 1jj1A1 ASN 93 HD22 -0.04 -0.03 -0.07 -0.04 7.74 7.56 1jj1A1 CYS 94 H -0.07 0.44 -0.27 -0.55 8.50 8.06 1jj1A1 CYS 94 HA -0.02 0.10 0.51 -0.75 4.58 4.42 1jj1A1 CYS 94 HB2 0.02 0.07 0.05 -0.04 2.97 3.06 1jj1A1 CYS 94 HB3 -0.00 0.06 0.10 -0.04 2.97 3.09 1jj1A1 ALA 95 H -0.07 0.61 -0.11 -0.55 8.40 8.29 1jj1A1 ALA 95 HA 0.20 -0.05 0.38 -0.75 4.34 4.12 1jj1A1 ALA 95 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1jj1A1 LYS 96 H -0.19 0.57 -0.33 -0.55 8.42 7.92 1jj1A1 LYS 96 HA -0.14 -0.02 0.40 -0.75 4.32 3.80 1jj1A1 LYS 96 HB2 -0.23 0.20 0.10 -0.04 1.87 1.90 1jj1A1 LYS 96 HB3 -0.26 -0.05 -0.02 -0.04 1.79 1.42 1jj1A1 LYS 96 HG2 -1.70 -0.07 -0.01 -0.04 1.46 -0.36 1jj1A1 LYS 96 HG3 -0.65 0.09 -0.01 -0.04 1.46 0.86 1jj1A1 LYS 96 HD2 -0.33 -0.02 -0.05 -0.04 1.69 1.26 1jj1A1 LYS 96 HD3 -0.50 -0.05 -0.02 -0.04 1.68 1.08 1jj1A1 LYS 96 HE2 -0.70 0.01 -0.09 -0.04 2.99 2.17 1jj1A1 LYS 96 HE3 -0.48 -0.05 -0.11 -0.04 2.99 2.31 1jj1A1 LYS 97 H -0.05 0.34 -0.32 -0.55 8.42 7.83 1jj1A1 LYS 97 HA 0.06 0.06 0.49 -0.75 4.32 4.18 1jj1A1 LYS 97 HB2 -0.01 0.11 0.15 -0.04 1.87 2.08 1jj1A1 LYS 97 HB3 0.10 -0.02 0.01 -0.04 1.79 1.84 1jj1A1 LYS 97 HG2 0.05 -0.05 0.03 -0.04 1.46 1.45 1jj1A1 LYS 97 HG3 0.01 0.18 0.11 -0.04 1.46 1.72 1jj1A1 LYS 97 HD2 0.07 -0.07 0.08 -0.04 1.69 1.73 1jj1A1 LYS 97 HD3 0.11 0.08 0.07 -0.04 1.68 1.90 1jj1A1 LYS 97 HE2 0.05 0.08 0.00 -0.04 2.99 3.08 1jj1A1 LYS 97 HE3 0.05 -0.05 0.01 -0.04 2.99 2.95 1jj1A1 ILE 98 H -0.24 0.46 -0.10 -0.55 8.25 7.82 1jj1A1 ILE 98 HA -0.78 0.04 0.39 -0.75 4.18 3.08 1jj1A1 ILE 98 HB -0.36 0.09 0.17 -0.04 1.89 1.75 1jj1A1 ILE 98 HG12 -3.44 -0.06 -0.02 -0.04 1.49 -2.07 1jj1A1 ILE 98 HG13 -0.94 0.22 -0.01 -0.04 1.21 0.44 1jj1A1 ILE 98 HG23 -1.05 -0.01 -0.15 -0.04 0.93 -0.32 1jj1A1 ILE 98 HD13 -0.85 -0.03 -0.08 -0.04 0.88 -0.13 1jj1A1 VAL 99 H 0.11 0.63 -0.07 -0.55 8.24 8.36 1jj1A1 VAL 99 HA -0.02 0.13 0.31 -0.75 4.13 3.80 1jj1A1 VAL 99 HB 0.47 0.02 0.01 -0.04 2.12 2.58 1jj1A1 VAL 99 HG13 0.50 0.04 -0.12 -0.04 0.97 1.34 1jj1A1 VAL 99 HG23 -0.01 -0.03 -0.17 -0.04 0.95 0.70 1jj1A1 SER 100 H 0.09 0.34 -0.66 -0.55 8.46 7.69 1jj1A1 SER 100 HA 0.07 0.04 0.61 -0.75 4.49 4.45 1jj1A1 SER 100 HB2 0.10 0.17 0.10 -0.04 3.95 4.28 1jj1A1 SER 100 HB3 0.07 -0.07 0.17 -0.04 3.93 4.06 1jj1A1 ASP 101 H 0.02 0.48 -0.47 -0.55 8.40 7.88 1jj1A1 ASP 101 HA 0.06 0.14 0.57 -0.75 4.63 4.65 1jj1A1 ASP 101 HB2 0.14 0.13 0.20 -0.04 2.71 3.14 1jj1A1 ASP 101 HB3 0.05 -0.05 0.15 -0.04 2.70 2.80 1jj1A1 GLY 102 H 0.03 0.19 -0.57 -0.55 8.43 7.53 1jj1A1 GLY 102 HA2 0.02 0.03 0.31 -0.51 4.01 3.86 1jj1A1 GLY 102 HA3 0.01 0.16 0.53 -0.51 4.01 4.21 1jj1A1 ASN 103 H -0.01 0.16 -0.48 -0.55 8.53 7.65 1jj1A1 ASN 103 HA 0.00 0.18 0.67 -0.75 4.76 4.86 1jj1A1 ASN 103 HB2 -0.04 -0.10 -0.04 -0.04 2.88 2.65 1jj1A1 ASN 103 HB3 -0.04 0.05 -0.04 -0.04 2.79 2.72 1jj1A1 ASN 103 HD21 -0.08 0.04 -0.03 -0.04 7.03 6.92 1jj1A1 ASN 103 HD22 -0.08 -0.02 -0.06 -0.04 7.74 7.53 1jj1A1 GLY 104 H 0.01 0.11 -0.13 -0.55 8.43 7.87 1jj1A1 GLY 104 HA2 0.04 0.23 0.36 -0.51 4.01 4.13 1jj1A1 GLY 104 HA3 0.08 0.04 0.44 -0.51 4.01 4.06 1jj1A1 MET 105 H -0.67 0.18 0.15 -0.55 8.47 7.59 1jj1A1 MET 105 HA -0.24 0.17 0.63 -0.75 4.52 4.32 1jj1A1 MET 105 HB2 -2.67 0.02 0.07 -0.04 2.15 -0.47 1jj1A1 MET 105 HB3 -1.82 -0.03 0.13 -0.04 2.03 0.27 1jj1A1 MET 105 HG2 -1.24 0.05 -0.06 -0.04 2.63 1.34 1jj1A1 MET 105 HG3 -2.50 0.04 -0.04 -0.04 2.56 0.02 1jj1A1 MET 105 HE3 -1.57 -0.01 -0.12 -0.04 2.10 0.36 1jj1A1 ASN 106 H -0.07 0.47 -0.41 -0.55 8.53 7.97 1jj1A1 ASN 106 HA 0.38 0.05 0.39 -0.75 4.76 4.83 1jj1A1 ASN 106 HB2 0.06 0.27 0.07 -0.04 2.88 3.24 1jj1A1 ASN 106 HB3 0.11 -0.03 0.04 -0.04 2.79 2.86 1jj1A1 ASN 106 HD21 0.23 -0.06 0.01 -0.04 7.03 7.18 1jj1A1 ASN 106 HD22 0.12 0.30 0.08 -0.04 7.74 8.20 1jj1A1 ALA 107 H -0.18 0.22 -0.63 -0.55 8.40 7.26 1jj1A1 ALA 107 HA -0.19 0.05 0.28 -0.75 4.34 3.73 1jj1A1 ALA 107 HB3 -0.73 0.00 -0.05 -0.04 1.41 0.59 1jj1A1 TRP 108 H 0.16 0.43 -0.58 -0.55 7.97 7.44 1jj1A1 TRP 108 HA 0.04 0.17 0.83 -0.75 4.62 4.91 1jj1A1 TRP 108 HB2 -0.03 0.10 0.17 -0.04 3.23 3.43 1jj1A1 TRP 108 HB3 0.06 -0.14 0.03 -0.04 3.23 3.15 1jj1A1 TRP 108 HD1 0.02 0.03 -0.02 -0.04 7.22 7.21 1jj1A1 TRP 108 HE1 -0.03 0.27 -0.04 -0.04 10.20 10.36 1jj1A1 TRP 108 HE3 -0.45 0.04 0.04 -0.04 7.59 7.18 1jj1A1 TRP 108 HZ2 -0.11 -0.03 -0.03 -0.04 7.44 7.22 1jj1A1 TRP 108 HZ3 -0.34 0.01 -0.07 -0.04 7.13 6.69 1jj1A1 TRP 108 HH2 -0.02 0.10 0.05 -0.04 7.19 7.29 1jj1A1 VAL 109 H 0.14 0.26 0.08 -0.55 8.24 8.17 1jj1A1 VAL 109 HA 0.13 0.14 0.36 -0.75 4.13 4.01 1jj1A1 VAL 109 HB 0.08 0.07 0.10 -0.04 2.12 2.33 1jj1A1 VAL 109 HG13 0.10 0.02 0.00 -0.04 0.97 1.05 1jj1A1 VAL 109 HG23 0.05 0.01 -0.04 -0.04 0.95 0.93 1jj1A1 ALA 110 H 0.19 0.15 -0.17 -0.55 8.40 8.03 1jj1A1 ALA 110 HA 0.04 0.10 0.33 -0.75 4.34 4.06 1jj1A1 ALA 110 HB3 0.16 0.04 -0.13 -0.04 1.41 1.43 1jj1A1 TRP 111 H 0.37 0.19 -0.39 -0.55 7.97 7.59 1jj1A1 TRP 111 HA -0.02 0.02 0.38 -0.75 4.62 4.24 1jj1A1 TRP 111 HB2 -0.08 -0.06 0.09 -0.04 3.23 3.14 1jj1A1 TRP 111 HB3 0.07 0.33 0.15 -0.04 3.23 3.74 1jj1A1 TRP 111 HD1 -0.20 0.08 0.03 -0.04 7.22 7.09 1jj1A1 TRP 111 HE1 -0.10 -0.07 -0.06 -0.04 10.20 9.92 1jj1A1 TRP 111 HE3 0.01 0.21 -0.30 -0.04 7.59 7.47 1jj1A1 TRP 111 HZ2 0.13 -0.02 -0.03 -0.04 7.44 7.48 1jj1A1 TRP 111 HZ3 0.03 0.04 -0.16 -0.04 7.13 7.00 1jj1A1 TRP 111 HH2 0.14 0.04 -0.03 -0.04 7.19 7.31 1jj1A1 ARG 112 H 0.30 0.47 -0.10 -0.55 8.46 8.59 1jj1A1 ARG 112 HA -0.31 -0.04 0.40 -0.75 4.34 3.63 1jj1A1 ARG 112 HB2 0.26 0.09 0.14 -0.04 1.90 2.34 1jj1A1 ARG 112 HB3 0.07 0.12 0.19 -0.04 1.80 2.14 1jj1A1 ARG 112 HG2 -0.01 0.01 -0.06 -0.04 1.67 1.56 1jj1A1 ARG 112 HG3 0.13 -0.06 0.04 -0.04 1.67 1.73 1jj1A1 ARG 112 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 1jj1A1 ARG 112 HD3 0.06 -0.03 -0.01 -0.04 3.22 3.20 1jj1A1 ASN 113 H -0.05 0.63 -0.09 -0.55 8.53 8.47 1jj1A1 ASN 113 HA -0.12 0.10 0.50 -0.75 4.76 4.48 1jj1A1 ASN 113 HB2 -0.08 0.01 0.06 -0.04 2.88 2.82 1jj1A1 ASN 113 HB3 -0.10 -0.03 0.01 -0.04 2.79 2.63 1jj1A1 ASN 113 HD21 0.00 -0.05 -0.04 -0.04 7.03 6.90 1jj1A1 ASN 113 HD22 -0.02 -0.02 -0.08 -0.04 7.74 7.59 1jj1A1 ARG 114 H -0.24 0.40 -0.12 -0.55 8.46 7.94 1jj1A1 ARG 114 HA -0.27 0.26 1.03 -0.75 4.34 4.61 1jj1A1 ARG 114 HB2 -0.81 0.04 0.02 -0.04 1.90 1.11 1jj1A1 ARG 114 HB3 -0.91 -0.06 0.09 -0.04 1.80 0.88 1jj1A1 ARG 114 HG2 -0.31 0.13 -0.32 -0.04 1.67 1.13 1jj1A1 ARG 114 HG3 -0.31 -0.05 -0.22 -0.04 1.67 1.06 1jj1A1 ARG 114 HD2 -0.27 -0.02 -0.05 -0.04 3.22 2.84 1jj1A1 ARG 114 HD3 -0.80 -0.01 -0.03 -0.04 3.22 2.34 1jj1A1 CYS 115 H -0.44 0.44 0.10 -0.55 8.50 8.05 1jj1A1 CYS 115 HA -0.06 0.15 0.94 -0.75 4.58 4.86 1jj1A1 CYS 115 HB2 -0.96 0.06 0.17 -0.04 2.97 2.19 1jj1A1 CYS 115 HB3 -0.09 -0.12 -0.01 -0.04 2.97 2.70 1jj1A1 LYS 116 H -1.17 0.61 0.19 -0.55 8.42 7.49 1jj1A1 LYS 116 HA -0.62 -0.12 0.40 -0.75 4.32 3.23 1jj1A1 LYS 116 HB2 -1.99 -0.05 0.09 -0.04 1.87 -0.12 1jj1A1 LYS 116 HB3 -0.64 0.26 0.17 -0.04 1.79 1.55 1jj1A1 LYS 116 HG2 -0.22 0.03 -0.20 -0.04 1.46 1.03 1jj1A1 LYS 116 HG3 -0.22 -0.09 0.03 -0.04 1.46 1.13 1jj1A1 LYS 116 HD2 -0.25 -0.05 0.01 -0.04 1.69 1.36 1jj1A1 LYS 116 HD3 -0.17 0.09 0.01 -0.04 1.68 1.57 1jj1A1 LYS 116 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1jj1A1 LYS 116 HE3 0.18 -0.04 -0.01 -0.04 2.99 3.08 1jj1A1 GLY 117 H -0.08 0.04 0.21 -0.55 8.43 8.05 1jj1A1 GLY 117 HA2 -0.03 -0.04 0.37 -0.51 4.01 3.80 1jj1A1 GLY 117 HA3 -0.08 0.12 0.46 -0.51 4.01 4.00 1jj1A1 THR 118 H -0.06 0.51 -0.23 -0.55 8.28 7.95 1jj1A1 THR 118 HA -0.00 0.21 0.82 -0.75 4.39 4.67 1jj1A1 THR 118 HB 0.05 -0.16 0.07 -0.04 4.32 4.25 1jj1A1 THR 118 HG23 -0.05 0.09 -0.25 -0.04 1.22 0.96 1jj1A1 ASP 119 H 0.04 0.22 0.08 -0.55 8.40 8.19 1jj1A1 ASP 119 HA 0.05 0.10 0.61 -0.75 4.63 4.64 1jj1A1 ASP 119 HB2 0.01 0.10 0.13 -0.04 2.71 2.91 1jj1A1 ASP 119 HB3 -0.00 0.05 0.24 -0.04 2.70 2.95 1jj1A1 VAL 120 H 0.14 0.53 0.02 -0.55 8.24 8.38 1jj1A1 VAL 120 HA 0.49 0.16 0.31 -0.75 4.13 4.34 1jj1A1 VAL 120 HB 0.30 -0.10 -0.35 -0.04 2.12 1.93 1jj1A1 VAL 120 HG13 0.22 0.06 -0.09 -0.04 0.97 1.12 1jj1A1 VAL 120 HG23 0.18 0.02 -0.06 -0.04 0.95 1.04 1jj1A1 GLN 121 H 0.11 0.15 -0.36 -0.55 8.47 7.83 1jj1A1 GLN 121 HA 0.14 -0.01 0.40 -0.75 4.36 4.14 1jj1A1 GLN 121 HB2 0.07 0.01 0.06 -0.04 2.15 2.25 1jj1A1 GLN 121 HB3 0.05 0.07 -0.03 -0.04 2.02 2.07 1jj1A1 GLN 121 HG2 0.04 0.02 -0.06 -0.04 2.40 2.35 1jj1A1 GLN 121 HG3 0.07 -0.05 0.04 -0.04 2.39 2.41 1jj1A1 GLN 121 HE21 0.04 0.06 -0.01 -0.04 6.97 7.01 1jj1A1 GLN 121 HE22 0.05 -0.05 -0.01 -0.04 7.69 7.65 1jj1A1 ALA 122 H 0.00 0.45 -0.38 -0.55 8.40 7.92 1jj1A1 ALA 122 HA -0.09 0.02 0.38 -0.75 4.34 3.89 1jj1A1 ALA 122 HB3 -0.30 0.03 0.09 -0.04 1.41 1.19 1jj1A1 TRP 123 H 0.11 0.34 -0.42 -0.55 7.97 7.46 1jj1A1 TRP 123 HA 0.07 0.10 0.37 -0.75 4.62 4.41 1jj1A1 TRP 123 HB2 0.09 0.11 0.13 -0.04 3.23 3.52 1jj1A1 TRP 123 HB3 0.10 -0.07 0.03 -0.04 3.23 3.25 1jj1A1 TRP 123 HD1 0.10 -0.02 0.11 -0.04 7.22 7.37 1jj1A1 TRP 123 HE1 0.15 0.06 -0.04 -0.04 10.20 10.33 1jj1A1 TRP 123 HE3 0.16 -0.04 -0.01 -0.04 7.59 7.66 1jj1A1 TRP 123 HZ2 0.24 0.06 -0.03 -0.04 7.44 7.66 1jj1A1 TRP 123 HZ3 0.05 -0.02 -0.03 -0.04 7.13 7.10 1jj1A1 TRP 123 HH2 -0.15 0.03 -0.04 -0.04 7.19 6.99 1jj1A1 ILE 124 H 0.13 0.43 -0.43 -0.55 8.25 7.82 1jj1A1 ILE 124 HA 0.11 0.21 0.95 -0.75 4.18 4.70 1jj1A1 ILE 124 HB 0.08 -0.03 0.06 -0.04 1.89 1.96 1jj1A1 ILE 124 HG12 0.12 0.06 0.07 -0.04 1.49 1.70 1jj1A1 ILE 124 HG13 0.07 0.08 -0.22 -0.04 1.21 1.10 1jj1A1 ILE 124 HG23 0.15 -0.03 -0.25 -0.04 0.93 0.76 1jj1A1 ILE 124 HD13 0.09 -0.05 -0.03 -0.04 0.88 0.84 1jj1A1 ARG 125 H 0.02 0.26 -0.03 -0.55 8.46 8.15 1jj1A1 ARG 125 HA 0.02 0.04 0.57 -0.75 4.34 4.21 1jj1A1 ARG 125 HB2 -0.03 0.10 0.16 -0.04 1.90 2.08 1jj1A1 ARG 125 HB3 -0.01 0.00 0.03 -0.04 1.80 1.77 1jj1A1 ARG 125 HG2 0.01 -0.01 0.01 -0.04 1.67 1.64 1jj1A1 ARG 125 HG3 0.00 0.09 -0.08 -0.04 1.67 1.64 1jj1A1 ARG 125 HD2 -0.01 0.02 -0.00 -0.04 3.22 3.18 1jj1A1 ARG 125 HD3 -0.00 -0.02 -0.04 -0.04 3.22 3.12 1jj1A1 GLY 126 H 0.01 0.16 0.16 -0.55 8.43 8.21 1jj1A1 GLY 126 HA2 0.00 0.00 0.33 -0.51 4.01 3.83 1jj1A1 GLY 126 HA3 0.00 0.14 0.60 -0.51 4.01 4.24 1jj1A1 CYS 127 H 0.02 0.31 -0.49 -0.55 8.50 7.79 1jj1A1 CYS 127 HA 0.02 0.07 0.59 -0.75 4.58 4.50 1jj1A1 CYS 127 HB2 0.03 0.16 0.01 -0.04 2.97 3.14 1jj1A1 CYS 127 HB3 0.02 -0.03 -0.08 -0.04 2.97 2.84 1jj1A1 ARG 128 H 0.01 0.13 0.08 -0.55 8.46 8.13 1jj1A1 ARG 128 HA 0.01 0.15 0.67 -0.75 4.34 4.41 1jj1A1 ARG 128 HB2 0.01 -0.05 0.20 -0.04 1.90 2.01 1jj1A1 ARG 128 HB3 0.00 0.02 0.09 -0.04 1.80 1.86 1jj1A1 ARG 128 HG2 0.00 0.04 0.01 -0.04 1.67 1.68 1jj1A1 ARG 128 HG3 0.01 0.02 -0.04 -0.04 1.67 1.62 1jj1A1 ARG 128 HD2 0.00 -0.02 0.02 -0.04 3.22 3.19 1jj1A1 ARG 128 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 1jj1A1 LEU 129 H 0.01 0.30 -0.04 -0.55 8.37 8.10 1jj1A1 LEU 129 HA 0.01 0.26 0.73 -0.75 4.35 4.59 1jj1A1 LEU 129 HB2 0.02 0.03 -0.01 -0.04 1.64 1.64 1jj1A1 LEU 129 HB3 0.01 0.01 -0.01 -0.04 1.64 1.61 1jj1A1 LEU 129 HG 0.02 -0.04 -0.51 -0.04 1.64 1.07 1jj1A1 LEU 129 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.84 1jj1A1 LEU 129 HD23 0.01 0.06 -0.23 -0.04 0.89 0.69