============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 18 1.000 13.378 -29.198 -10.362 -99.200 -91.000 PHE 32 1.000 14.011 -23.984 -25.004 -99.200 -91.000 TRP 35 1.040 19.628 -16.720 -15.718 -99.200 -91.000 TRP6 35 1.020 21.825 -17.546 -15.579 -99.200 -91.000 PHE 79 1.000 17.089 -11.832 -22.506 -99.200 -91.000 HIS 89 0.900 9.489 -33.455 -0.512 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mjgA1 THR 6 HA 0.00 -0.09 0.21 -0.75 4.39 3.75 3mjgA1 THR 6 HB 0.00 -0.02 0.04 -0.04 4.32 4.29 3mjgA1 THR 6 HG23 0.00 -0.00 -0.27 -0.04 1.22 0.91 3mjgA1 ILE 7 H 0.00 0.14 0.10 -0.55 8.25 7.94 3mjgA1 ILE 7 HA 0.00 0.18 0.87 -0.75 4.18 4.47 3mjgA1 ILE 7 HB 0.00 -0.04 0.05 -0.04 1.89 1.86 3mjgA1 ILE 7 HG12 0.00 0.05 -0.05 -0.04 1.49 1.45 3mjgA1 ILE 7 HG13 0.00 -0.00 -0.19 -0.04 1.21 0.97 3mjgA1 ILE 7 HG23 0.00 -0.00 -0.25 -0.04 0.93 0.64 3mjgA1 ILE 7 HD13 0.00 -0.01 -0.04 -0.04 0.88 0.80 3mjgA1 ALA 8 H 0.00 0.16 0.06 -0.55 8.40 8.07 3mjgA1 ALA 8 HA 0.00 0.06 0.54 -0.75 4.34 4.18 3mjgA1 ALA 8 HB3 0.00 0.01 0.11 -0.04 1.41 1.48 3mjgA1 GLU 9 H 0.00 0.17 0.19 -0.55 8.60 8.41 3mjgA1 GLU 9 HA 0.00 0.06 0.45 -0.75 4.29 4.05 3mjgA1 GLU 9 HB2 0.00 -0.05 0.11 -0.04 2.09 2.11 3mjgA1 GLU 9 HB3 0.00 0.17 -0.03 -0.04 1.99 2.09 3mjgA1 GLU 9 HG2 0.00 -0.02 0.04 -0.04 2.34 2.31 3mjgA1 GLU 9 HG3 0.00 -0.00 0.06 -0.04 2.34 2.35 3mjgA1 PRO 10 HA 0.00 0.03 0.46 -0.51 4.44 4.42 3mjgA1 PRO 10 HB2 0.00 0.02 -0.02 -0.04 2.28 2.25 3mjgA1 PRO 10 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 3mjgA1 PRO 10 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 3mjgA1 PRO 10 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 3mjgA1 PRO 10 HD2 0.00 0.08 0.18 -0.04 3.68 3.89 3mjgA1 PRO 10 HD3 0.00 0.10 0.21 -0.04 3.65 3.92 3mjgA1 ALA 11 H 0.00 0.07 0.15 -0.55 8.40 8.07 3mjgA1 ALA 11 HA 0.00 0.07 0.48 -0.75 4.34 4.14 3mjgA1 ALA 11 HB3 0.00 0.00 0.04 -0.04 1.41 1.42 3mjgA1 MET 12 H 0.00 0.18 0.13 -0.55 8.47 8.23 3mjgA1 MET 12 HA 0.00 0.12 0.85 -0.75 4.52 4.74 3mjgA1 MET 12 HB2 0.00 -0.02 0.08 -0.04 2.15 2.17 3mjgA1 MET 12 HB3 0.00 0.03 0.02 -0.04 2.03 2.04 3mjgA1 MET 12 HG2 0.00 0.08 -0.08 -0.04 2.63 2.59 3mjgA1 MET 12 HG3 0.00 -0.02 -0.01 -0.04 2.56 2.48 3mjgA1 MET 12 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.04 3mjgA1 ILE 13 H 0.00 0.11 0.07 -0.55 8.25 7.88 3mjgA1 ILE 13 HA 0.00 0.03 0.32 -0.75 4.18 3.78 3mjgA1 ILE 13 HB 0.00 0.02 0.05 -0.04 1.89 1.92 3mjgA1 ILE 13 HG12 0.00 0.11 -0.32 -0.04 1.49 1.24 3mjgA1 ILE 13 HG13 0.00 -0.02 -0.02 -0.04 1.21 1.13 3mjgA1 ILE 13 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.75 3mjgA1 ILE 13 HD13 0.00 0.00 -0.17 -0.04 0.88 0.68 3mjgA1 ALA 14 H 0.00 0.11 0.14 -0.55 8.40 8.10 3mjgA1 ALA 14 HA 0.00 0.12 0.68 -0.75 4.34 4.39 3mjgA1 ALA 14 HB3 0.00 -0.00 0.15 -0.04 1.41 1.52 3mjgA1 GLU 15 H 0.00 0.18 0.05 -0.55 8.60 8.28 3mjgA1 GLU 15 HA 0.00 0.03 0.32 -0.75 4.29 3.89 3mjgA1 GLU 15 HB2 0.00 0.01 -0.08 -0.04 2.09 1.98 3mjgA1 GLU 15 HB3 0.00 0.02 0.01 -0.04 1.99 1.98 3mjgA1 GLU 15 HG2 0.00 0.09 0.05 -0.04 2.34 2.44 3mjgA1 GLU 15 HG3 0.00 0.00 0.01 -0.04 2.34 2.31 3mjgA1 CYS 16 H 0.00 0.07 0.11 -0.55 8.50 8.14 3mjgA1 CYS 16 HA 0.01 0.32 0.54 -0.75 4.58 4.69 3mjgA1 CYS 16 HB2 0.00 0.06 -0.15 -0.04 2.97 2.84 3mjgA1 CYS 16 HB3 0.00 -0.08 0.05 -0.04 2.97 2.90 3mjgA1 LYS 17 H 0.02 0.71 0.35 -0.55 8.42 8.95 3mjgA1 LYS 17 HA 0.01 -0.03 0.28 -0.75 4.32 3.83 3mjgA1 LYS 17 HB2 0.01 -0.09 0.12 -0.04 1.87 1.87 3mjgA1 LYS 17 HB3 0.01 0.08 -0.23 -0.04 1.79 1.61 3mjgA1 LYS 17 HG2 0.01 0.10 -0.29 -0.04 1.46 1.24 3mjgA1 LYS 17 HG3 0.01 0.13 -0.47 -0.04 1.46 1.09 3mjgA1 LYS 17 HD2 0.01 0.03 -0.04 -0.04 1.69 1.64 3mjgA1 LYS 17 HD3 0.00 -0.05 -0.09 -0.04 1.68 1.50 3mjgA1 LYS 17 HE2 0.00 -0.04 -0.08 -0.04 2.99 2.83 3mjgA1 LYS 17 HE3 0.00 0.03 -0.08 -0.04 2.99 2.91 3mjgA1 THR 18 H 0.02 0.12 0.03 -0.55 8.28 7.90 3mjgA1 THR 18 HA 0.03 0.21 0.46 -0.75 4.39 4.33 3mjgA1 THR 18 HB 0.02 -0.03 -0.15 -0.04 4.32 4.12 3mjgA1 THR 18 HG23 0.06 -0.01 -0.48 -0.04 1.22 0.76 3mjgA1 ARG 19 H -0.00 0.58 0.31 -0.55 8.46 8.79 3mjgA1 ARG 19 HA -0.00 0.11 0.73 -0.75 4.34 4.42 3mjgA1 ARG 19 HB2 -0.00 0.04 -0.05 -0.04 1.90 1.85 3mjgA1 ARG 19 HB3 -0.00 0.01 0.01 -0.04 1.80 1.78 3mjgA1 ARG 19 HG2 0.00 0.06 -0.11 -0.04 1.67 1.58 3mjgA1 ARG 19 HG3 0.01 0.06 -0.47 -0.04 1.67 1.23 3mjgA1 ARG 19 HD2 0.00 -0.03 -0.11 -0.04 3.22 3.04 3mjgA1 ARG 19 HD3 0.00 -0.02 -0.05 -0.04 3.22 3.12 3mjgA1 THR 20 H -0.01 0.12 0.15 -0.55 8.28 7.99 3mjgA1 THR 20 HA -0.02 0.22 0.73 -0.75 4.39 4.57 3mjgA1 THR 20 HB -0.01 -0.02 0.14 -0.04 4.32 4.39 3mjgA1 THR 20 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.14 3mjgA1 GLU 21 H -0.02 0.61 0.45 -0.55 8.60 9.10 3mjgA1 GLU 21 HA -0.01 0.16 0.85 -0.75 4.29 4.54 3mjgA1 GLU 21 HB2 -0.02 -0.01 -0.08 -0.04 2.09 1.95 3mjgA1 GLU 21 HB3 0.00 -0.05 0.11 -0.04 1.99 2.02 3mjgA1 GLU 21 HG2 -0.01 0.03 -0.25 -0.04 2.34 2.07 3mjgA1 GLU 21 HG3 -0.04 0.09 -0.13 -0.04 2.34 2.22 3mjgA1 VAL 22 H 0.01 0.19 0.17 -0.55 8.24 8.06 3mjgA1 VAL 22 HA 0.02 0.24 1.02 -0.75 4.13 4.66 3mjgA1 VAL 22 HB -0.01 -0.03 0.10 -0.04 2.12 2.15 3mjgA1 VAL 22 HG13 -0.03 -0.01 -0.25 -0.04 0.97 0.64 3mjgA1 VAL 22 HG23 -0.01 -0.00 -0.15 -0.04 0.95 0.74 3mjgA1 PHE 23 H 0.12 0.91 0.37 -0.55 8.34 9.18 3mjgA1 PHE 23 HA -0.04 0.10 0.87 -0.75 4.62 4.79 3mjgA1 PHE 23 HB2 -0.05 -0.01 -0.08 -0.04 3.15 2.97 3mjgA1 PHE 23 HB3 -0.05 0.05 0.01 -0.04 3.06 3.03 3mjgA1 PHE 23 HD2 -0.04 -0.03 -0.09 -0.04 7.28 7.08 3mjgA1 PHE 23 HE2 -0.02 -0.03 -0.05 -0.04 7.38 7.24 3mjgA1 PHE 23 HZ -0.01 -0.03 0.02 -0.04 7.32 7.26 3mjgA1 GLU 24 H -0.49 0.16 0.15 -0.55 8.60 7.87 3mjgA1 GLU 24 HA -0.28 0.18 0.74 -0.75 4.29 4.18 3mjgA1 GLU 24 HB2 -0.20 -0.01 0.08 -0.04 2.09 1.93 3mjgA1 GLU 24 HB3 -0.31 -0.06 0.12 -0.04 1.99 1.71 3mjgA1 GLU 24 HG2 -0.19 0.04 -0.20 -0.04 2.34 1.94 3mjgA1 GLU 24 HG3 -0.15 0.06 -0.00 -0.04 2.34 2.20 3mjgA1 ILE 25 H -0.25 0.62 0.16 -0.55 8.25 8.23 3mjgA1 ILE 25 HA -0.26 0.06 0.61 -0.75 4.18 3.83 3mjgA1 ILE 25 HB -0.12 0.12 0.02 -0.04 1.89 1.87 3mjgA1 ILE 25 HG12 0.06 -0.02 -0.18 -0.04 1.49 1.31 3mjgA1 ILE 25 HG13 -0.10 -0.06 -0.27 -0.04 1.21 0.74 3mjgA1 ILE 25 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.66 3mjgA1 ILE 25 HD13 -0.05 0.00 -0.28 -0.04 0.88 0.51 3mjgA1 SER 26 H -0.19 0.22 0.01 -0.55 8.46 7.95 3mjgA1 SER 26 HA -0.09 0.17 0.57 -0.75 4.49 4.39 3mjgA1 SER 26 HB2 -0.07 0.03 0.11 -0.04 3.95 3.97 3mjgA1 SER 26 HB3 -0.12 0.12 0.07 -0.04 3.93 3.96 3mjgA1 ARG 27 H -0.04 0.18 0.16 -0.55 8.46 8.21 3mjgA1 ARG 27 HA 0.17 0.12 0.37 -0.75 4.34 4.25 3mjgA1 ARG 27 HB2 -0.10 -0.04 0.14 -0.04 1.90 1.86 3mjgA1 ARG 27 HB3 -0.15 0.11 0.03 -0.04 1.80 1.75 3mjgA1 ARG 27 HG2 -0.39 0.03 -0.07 -0.04 1.67 1.20 3mjgA1 ARG 27 HG3 -0.07 -0.01 0.05 -0.04 1.67 1.59 3mjgA1 ARG 27 HD2 -0.19 -0.01 0.12 -0.04 3.22 3.10 3mjgA1 ARG 27 HD3 -0.16 -0.06 0.10 -0.04 3.22 3.06 3mjgA1 ARG 28 H 0.01 0.03 -0.21 -0.55 8.46 7.74 3mjgA1 ARG 28 HA 0.05 0.11 0.20 -0.75 4.34 3.95 3mjgA1 ARG 28 HB2 0.00 0.01 0.06 -0.04 1.90 1.93 3mjgA1 ARG 28 HB3 0.01 -0.04 -0.02 -0.04 1.80 1.71 3mjgA1 ARG 28 HG2 0.03 0.01 -0.09 -0.04 1.67 1.58 3mjgA1 ARG 28 HG3 0.02 0.02 -0.00 -0.04 1.67 1.66 3mjgA1 ARG 28 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 3mjgA1 ARG 28 HD3 0.03 0.02 -0.20 -0.04 3.22 3.02 3mjgA1 LEU 29 H 0.03 0.22 -0.48 -0.55 8.37 7.60 3mjgA1 LEU 29 HA 0.04 0.11 0.54 -0.75 4.35 4.29 3mjgA1 LEU 29 HB2 0.07 0.01 0.09 -0.04 1.64 1.77 3mjgA1 LEU 29 HB3 0.07 -0.03 0.06 -0.04 1.64 1.69 3mjgA1 LEU 29 HG 0.02 0.30 -0.03 -0.04 1.64 1.89 3mjgA1 LEU 29 HD13 0.13 -0.01 0.03 -0.04 0.93 1.04 3mjgA1 LEU 29 HD23 -0.02 -0.16 0.04 -0.04 0.89 0.71 3mjgA1 ILE 30 H 0.10 0.55 -0.46 -0.55 8.25 7.89 3mjgA1 ILE 30 HA 0.01 0.18 0.90 -0.75 4.18 4.52 3mjgA1 ILE 30 HB 0.19 0.04 0.04 -0.04 1.89 2.12 3mjgA1 ILE 30 HG12 0.02 0.05 -0.17 -0.04 1.49 1.35 3mjgA1 ILE 30 HG13 0.06 -0.00 -0.32 -0.04 1.21 0.90 3mjgA1 ILE 30 HG23 -0.20 -0.02 -0.19 -0.04 0.93 0.48 3mjgA1 ILE 30 HD13 0.06 -0.02 -0.22 -0.04 0.88 0.66 3mjgA1 ASP 31 H 0.17 0.59 -0.04 -0.55 8.40 8.57 3mjgA1 ASP 31 HA 0.02 0.01 0.50 -0.75 4.63 4.40 3mjgA1 ASP 31 HB2 -0.22 0.20 -0.15 -0.04 2.71 2.49 3mjgA1 ASP 31 HB3 -0.08 -0.00 -0.03 -0.04 2.70 2.54 3mjgA1 ARG 32 H 0.05 0.17 0.10 -0.55 8.46 8.23 3mjgA1 ARG 32 HA 0.07 0.15 0.65 -0.75 4.34 4.45 3mjgA1 ARG 32 HB2 0.04 0.16 0.11 -0.04 1.90 2.17 3mjgA1 ARG 32 HB3 0.03 -0.01 0.04 -0.04 1.80 1.82 3mjgA1 ARG 32 HG2 0.02 -0.01 0.09 -0.04 1.67 1.73 3mjgA1 ARG 32 HG3 0.03 -0.04 0.10 -0.04 1.67 1.72 3mjgA1 ARG 32 HD2 0.03 0.05 0.01 -0.04 3.22 3.26 3mjgA1 ARG 32 HD3 0.02 0.00 0.01 -0.04 3.22 3.21 3mjgA1 THR 33 H 0.06 -0.00 -0.18 -0.55 8.28 7.61 3mjgA1 THR 33 HA 0.03 0.16 0.63 -0.75 4.39 4.46 3mjgA1 THR 33 HB 0.03 0.02 0.02 -0.04 4.32 4.34 3mjgA1 THR 33 HG23 0.02 -0.01 0.00 -0.04 1.22 1.19 3mjgA1 ASN 34 H 0.13 0.16 -0.10 -0.55 8.53 8.16 3mjgA1 ASN 34 HA 0.05 0.23 0.70 -0.75 4.76 4.98 3mjgA1 ASN 34 HB2 0.06 0.02 -0.21 -0.04 2.88 2.71 3mjgA1 ASN 34 HB3 0.13 -0.06 -0.04 -0.04 2.79 2.78 3mjgA1 ASN 34 HD21 0.03 0.02 0.02 -0.04 7.03 7.06 3mjgA1 ASN 34 HD22 0.04 0.02 -0.01 -0.04 7.74 7.75 3mjgA1 ALA 35 H 0.03 0.14 0.10 -0.55 8.40 8.12 3mjgA1 ALA 35 HA -0.17 0.28 0.90 -0.75 4.34 4.60 3mjgA1 ALA 35 HB3 -0.07 0.02 0.07 -0.04 1.41 1.39 3mjgA1 ASN 36 H 0.14 0.08 -0.10 -0.55 8.53 8.12 3mjgA1 ASN 36 HA 0.02 0.15 0.62 -0.75 4.76 4.80 3mjgA1 ASN 36 HB2 0.08 0.04 0.26 -0.04 2.88 3.22 3mjgA1 ASN 36 HB3 0.06 -0.01 0.12 -0.04 2.79 2.91 3mjgA1 ASN 36 HD21 0.13 0.01 -0.08 -0.04 7.03 7.05 3mjgA1 ASN 36 HD22 0.18 0.03 0.04 -0.04 7.74 7.95 3mjgA1 PHE 37 H -0.26 0.46 -0.36 -0.55 8.34 7.63 3mjgA1 PHE 37 HA -0.01 0.16 0.52 -0.75 4.62 4.53 3mjgA1 PHE 37 HB2 -0.02 -0.02 -0.08 -0.04 3.15 2.99 3mjgA1 PHE 37 HB3 -0.01 0.12 -0.21 -0.04 3.06 2.92 3mjgA1 PHE 37 HD2 -0.01 0.02 -0.42 -0.04 7.28 6.83 3mjgA1 PHE 37 HE2 -0.01 0.03 -0.17 -0.04 7.38 7.19 3mjgA1 PHE 37 HZ -0.01 0.12 -0.01 -0.04 7.32 7.38 3mjgA1 LEU 38 H 0.22 0.44 0.35 -0.55 8.37 8.84 3mjgA1 LEU 38 HA -0.10 0.15 0.88 -0.75 4.35 4.53 3mjgA1 LEU 38 HB2 0.03 -0.03 -0.01 -0.04 1.64 1.60 3mjgA1 LEU 38 HB3 0.05 0.03 0.09 -0.04 1.64 1.77 3mjgA1 LEU 38 HG -0.02 -0.03 -0.27 -0.04 1.64 1.28 3mjgA1 LEU 38 HD13 -0.01 -0.01 -0.07 -0.04 0.93 0.80 3mjgA1 LEU 38 HD23 -0.04 0.03 -0.00 -0.04 0.89 0.83 3mjgA1 VAL 39 H 0.07 0.24 0.20 -0.55 8.24 8.21 3mjgA1 VAL 39 HA 0.15 0.43 1.09 -0.75 4.13 5.04 3mjgA1 VAL 39 HB 0.07 0.06 -0.10 -0.04 2.12 2.11 3mjgA1 VAL 39 HG13 0.27 -0.02 -0.29 -0.04 0.97 0.88 3mjgA1 VAL 39 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 3mjgA1 TRP 40 H 0.17 0.57 0.34 -0.55 7.97 8.50 3mjgA1 TRP 40 HA -0.02 0.05 0.71 -0.75 4.62 4.61 3mjgA1 TRP 40 HB2 -0.05 0.00 -0.15 -0.04 3.23 2.99 3mjgA1 TRP 40 HB3 -0.05 -0.02 0.08 -0.04 3.23 3.20 3mjgA1 TRP 40 HD1 0.01 -0.01 -0.15 -0.04 7.22 7.04 3mjgA1 TRP 40 HE1 0.02 -0.00 -0.00 -0.04 10.20 10.17 3mjgA1 TRP 40 HE3 -0.02 0.05 0.04 -0.04 7.59 7.62 3mjgA1 TRP 40 HZ2 0.01 -0.00 0.03 -0.04 7.44 7.44 3mjgA1 TRP 40 HZ3 -0.01 -0.00 0.05 -0.04 7.13 7.12 3mjgA1 TRP 40 HH2 0.00 -0.01 0.04 -0.04 7.19 7.18 3mjgA1 PRO 41 HA -2.24 0.07 0.42 -0.51 4.44 2.18 3mjgA1 PRO 41 HB2 -0.60 0.08 0.14 -0.04 2.28 1.86 3mjgA1 PRO 41 HB3 -0.77 -0.00 0.16 -0.04 2.02 1.36 3mjgA1 PRO 41 HG2 -0.26 0.01 -0.10 -0.04 2.03 1.64 3mjgA1 PRO 41 HG3 -0.21 0.03 0.08 -0.04 2.03 1.90 3mjgA1 PRO 41 HD2 -0.12 0.12 0.47 -0.04 3.68 4.11 3mjgA1 PRO 41 HD3 -0.16 0.08 0.21 -0.04 3.65 3.75 3mjgA1 PRO 42 HA -0.17 0.23 0.62 -0.51 4.44 4.61 3mjgA1 PRO 42 HB2 -0.13 -0.02 0.06 -0.04 2.28 2.15 3mjgA1 PRO 42 HB3 -0.10 0.06 0.16 -0.04 2.02 2.09 3mjgA1 PRO 42 HG2 -0.26 0.02 0.09 -0.04 2.03 1.85 3mjgA1 PRO 42 HG3 -0.16 0.03 0.11 -0.04 2.03 1.96 3mjgA1 PRO 42 HD2 -1.04 0.09 0.27 -0.04 3.68 2.96 3mjgA1 PRO 42 HD3 -0.94 0.13 0.23 -0.04 3.65 3.02 3mjgA1 CYS 43 H -0.29 0.23 -0.04 -0.55 8.50 7.86 3mjgA1 CYS 43 HA -0.16 0.13 0.82 -0.75 4.58 4.62 3mjgA1 CYS 43 HB2 -0.11 -0.05 -0.11 -0.04 2.97 2.66 3mjgA1 CYS 43 HB3 -0.10 0.07 -0.05 -0.04 2.97 2.86 3mjgA1 VAL 44 H -0.01 0.74 0.37 -0.55 8.24 8.78 3mjgA1 VAL 44 HA -0.04 0.11 0.75 -0.75 4.13 4.18 3mjgA1 VAL 44 HB 0.01 0.02 0.11 -0.04 2.12 2.22 3mjgA1 VAL 44 HG13 -0.04 -0.01 -0.22 -0.04 0.97 0.66 3mjgA1 VAL 44 HG23 0.14 0.00 -0.18 -0.04 0.95 0.88 3mjgA1 GLU 45 H -0.01 0.11 0.18 -0.55 8.60 8.33 3mjgA1 GLU 45 HA 0.01 0.31 0.92 -0.75 4.29 4.77 3mjgA1 GLU 45 HB2 -0.01 -0.04 0.11 -0.04 2.09 2.12 3mjgA1 GLU 45 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 3mjgA1 GLU 45 HG2 -0.01 0.06 -0.04 -0.04 2.34 2.31 3mjgA1 GLU 45 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.25 3mjgA1 VAL 46 H -0.01 0.55 0.37 -0.55 8.24 8.60 3mjgA1 VAL 46 HA -0.05 0.12 0.65 -0.75 4.13 4.10 3mjgA1 VAL 46 HB -0.15 0.19 0.13 -0.04 2.12 2.25 3mjgA1 VAL 46 HG13 -0.13 -0.02 -0.22 -0.04 0.97 0.56 3mjgA1 VAL 46 HG23 -0.04 -0.02 -0.23 -0.04 0.95 0.61 3mjgA1 GLN 47 H -0.08 0.16 0.24 -0.55 8.47 8.24 3mjgA1 GLN 47 HA -0.05 0.18 0.75 -0.75 4.36 4.50 3mjgA1 GLN 47 HB2 -0.03 -0.08 0.23 -0.04 2.15 2.22 3mjgA1 GLN 47 HB3 -0.01 0.05 0.02 -0.04 2.02 2.04 3mjgA1 GLN 47 HG2 -0.02 -0.04 -0.04 -0.04 2.40 2.25 3mjgA1 GLN 47 HG3 -0.01 0.05 -0.02 -0.04 2.39 2.37 3mjgA1 GLN 47 HE21 -0.01 -0.05 -0.20 -0.04 6.97 6.67 3mjgA1 GLN 47 HE22 -0.00 0.03 -0.18 -0.04 7.69 7.50 3mjgA1 ARG 48 H -0.06 0.60 0.30 -0.55 8.46 8.74 3mjgA1 ARG 48 HA -0.50 0.03 0.77 -0.75 4.34 3.88 3mjgA1 ARG 48 HB2 -0.10 0.03 -0.02 -0.04 1.90 1.76 3mjgA1 ARG 48 HB3 -0.17 0.10 -0.00 -0.04 1.80 1.69 3mjgA1 ARG 48 HG2 -0.19 -0.10 -0.62 -0.04 1.67 0.73 3mjgA1 ARG 48 HG3 -0.16 -0.01 -0.13 -0.04 1.67 1.33 3mjgA1 ARG 48 HD2 -0.76 -0.06 0.02 -0.04 3.22 2.37 3mjgA1 ARG 48 HD3 -0.79 0.24 0.25 -0.04 3.22 2.88 3mjgA1 CYS 49 H 0.55 0.07 0.06 -0.55 8.50 8.63 3mjgA1 CYS 49 HA 0.08 0.17 0.29 -0.75 4.58 4.37 3mjgA1 CYS 49 HB2 0.16 0.02 -0.09 -0.04 2.97 3.02 3mjgA1 CYS 49 HB3 0.06 0.02 -0.26 -0.04 2.97 2.75 3mjgA1 SER 50 H 0.03 0.56 0.38 -0.55 8.46 8.88 3mjgA1 SER 50 HA 0.02 0.09 0.52 -0.75 4.49 4.36 3mjgA1 SER 50 HB2 0.01 -0.10 0.09 -0.04 3.95 3.91 3mjgA1 SER 50 HB3 0.01 0.10 -0.17 -0.04 3.93 3.83 3mjgA1 GLY 51 H 0.01 0.08 0.15 -0.55 8.43 8.13 3mjgA1 GLY 51 HA2 0.01 -0.04 0.27 -0.51 4.01 3.74 3mjgA1 GLY 51 HA3 0.01 0.41 0.57 -0.51 4.01 4.49 3mjgA1 CYS 52 H 0.00 0.52 0.17 -0.55 8.50 8.65 3mjgA1 CYS 52 HA 0.01 0.19 1.01 -0.75 4.58 5.03 3mjgA1 CYS 52 HB2 0.00 -0.01 0.02 -0.04 2.97 2.95 3mjgA1 CYS 52 HB3 0.00 0.03 0.14 -0.04 2.97 3.10 3mjgA1 CYS 53 H 0.00 0.20 0.10 -0.55 8.50 8.25 3mjgA1 CYS 53 HA 0.00 0.18 0.82 -0.75 4.58 4.83 3mjgA1 CYS 53 HB2 0.00 0.26 -0.10 -0.04 2.97 3.09 3mjgA1 CYS 53 HB3 0.00 -0.15 0.04 -0.04 2.97 2.82 3mjgA1 ASN 54 H 0.00 0.09 0.10 -0.55 8.53 8.17 3mjgA1 ASN 54 HA 0.00 0.11 0.42 -0.75 4.76 4.54 3mjgA1 ASN 54 HB2 -0.00 -0.08 0.13 -0.04 2.88 2.88 3mjgA1 ASN 54 HB3 0.00 0.03 -0.00 -0.04 2.79 2.78 3mjgA1 ASN 54 HD21 -0.00 0.02 0.01 -0.04 7.03 7.03 3mjgA1 ASN 54 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 3mjgA1 ASN 55 H 0.00 0.01 -0.09 -0.55 8.53 7.91 3mjgA1 ASN 55 HA 0.00 0.31 0.89 -0.75 4.76 5.20 3mjgA1 ASN 55 HB2 -0.00 0.01 -0.02 -0.04 2.88 2.83 3mjgA1 ASN 55 HB3 -0.00 -0.35 0.16 -0.04 2.79 2.56 3mjgA1 ASN 55 HD21 -0.00 0.07 -0.07 -0.04 7.03 6.99 3mjgA1 ASN 55 HD22 -0.00 -0.03 -0.08 -0.04 7.74 7.59 3mjgA1 ARG 56 H 0.00 0.16 0.17 -0.55 8.46 8.24 3mjgA1 ARG 56 HA 0.00 0.26 0.74 -0.75 4.34 4.58 3mjgA1 ARG 56 HB2 0.00 -0.02 0.09 -0.04 1.90 1.93 3mjgA1 ARG 56 HB3 0.00 0.04 0.13 -0.04 1.80 1.93 3mjgA1 ARG 56 HG2 0.00 -0.03 -0.01 -0.04 1.67 1.59 3mjgA1 ARG 56 HG3 0.00 0.02 0.03 -0.04 1.67 1.68 3mjgA1 ARG 56 HD2 0.00 0.00 0.06 -0.04 3.22 3.25 3mjgA1 ARG 56 HD3 0.00 0.08 0.02 -0.04 3.22 3.28 3mjgA1 ASN 57 H -0.00 -0.02 -0.10 -0.55 8.53 7.87 3mjgA1 ASN 57 HA -0.00 0.28 0.84 -0.75 4.76 5.13 3mjgA1 ASN 57 HB2 -0.00 0.08 0.18 -0.04 2.88 3.09 3mjgA1 ASN 57 HB3 -0.00 0.01 0.05 -0.04 2.79 2.81 3mjgA1 ASN 57 HD21 -0.00 0.01 -0.01 -0.04 7.03 6.98 3mjgA1 ASN 57 HD22 -0.00 0.03 0.01 -0.04 7.74 7.74 3mjgA1 VAL 58 H -0.00 0.22 -0.63 -0.55 8.24 7.27 3mjgA1 VAL 58 HA -0.00 0.32 0.76 -0.75 4.13 4.45 3mjgA1 VAL 58 HB -0.00 -0.04 -0.20 -0.04 2.12 1.84 3mjgA1 VAL 58 HG13 -0.00 0.01 -0.34 -0.04 0.97 0.60 3mjgA1 VAL 58 HG23 -0.00 0.01 -0.12 -0.04 0.95 0.80 3mjgA1 GLN 59 H -0.00 0.57 0.21 -0.55 8.47 8.70 3mjgA1 GLN 59 HA 0.00 0.10 0.75 -0.75 4.36 4.46 3mjgA1 GLN 59 HB2 0.00 0.05 -0.31 -0.04 2.15 1.86 3mjgA1 GLN 59 HB3 -0.00 0.01 -0.06 -0.04 2.02 1.93 3mjgA1 GLN 59 HG2 0.00 0.10 -0.23 -0.04 2.40 2.24 3mjgA1 GLN 59 HG3 0.00 -0.01 0.05 -0.04 2.39 2.39 3mjgA1 GLN 59 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 3mjgA1 GLN 59 HE22 0.01 0.05 -0.04 -0.04 7.69 7.66 3mjgA1 CYS 60 H 0.00 0.18 0.06 -0.55 8.50 8.19 3mjgA1 CYS 60 HA -0.00 0.11 0.48 -0.75 4.58 4.42 3mjgA1 CYS 60 HB2 0.01 -0.04 -0.20 -0.04 2.97 2.70 3mjgA1 CYS 60 HB3 0.01 0.06 0.01 -0.04 2.97 3.01 3mjgA1 ARG 61 H -0.01 0.56 0.35 -0.55 8.46 8.80 3mjgA1 ARG 61 HA -0.02 0.18 0.81 -0.75 4.34 4.55 3mjgA1 ARG 61 HB2 -0.03 -0.00 0.01 -0.04 1.90 1.83 3mjgA1 ARG 61 HB3 -0.05 0.06 0.02 -0.04 1.80 1.79 3mjgA1 ARG 61 HG2 -0.01 0.08 -0.15 -0.04 1.67 1.55 3mjgA1 ARG 61 HG3 -0.01 -0.07 -0.74 -0.04 1.67 0.81 3mjgA1 ARG 61 HD2 -0.01 -0.00 -0.12 -0.04 3.22 3.05 3mjgA1 ARG 61 HD3 -0.02 0.01 -0.07 -0.04 3.22 3.10 3mjgA1 PRO 62 HA -0.13 0.11 0.73 -0.51 4.44 4.64 3mjgA1 PRO 62 HB2 -0.45 -0.03 -0.07 -0.04 2.28 1.70 3mjgA1 PRO 62 HB3 -1.02 -0.04 0.10 -0.04 2.02 1.03 3mjgA1 PRO 62 HG2 -0.26 0.05 0.07 -0.04 2.03 1.85 3mjgA1 PRO 62 HG3 -0.64 0.06 0.05 -0.04 2.03 1.46 3mjgA1 PRO 62 HD2 -0.10 0.13 0.21 -0.04 3.68 3.87 3mjgA1 PRO 62 HD3 -0.13 0.14 0.14 -0.04 3.65 3.77 3mjgA1 THR 63 H -0.07 0.70 0.33 -0.55 8.28 8.68 3mjgA1 THR 63 HA -0.05 0.16 0.64 -0.75 4.39 4.38 3mjgA1 THR 63 HB -0.03 -0.07 -0.35 -0.04 4.32 3.82 3mjgA1 THR 63 HG23 -0.02 0.00 -0.16 -0.04 1.22 1.00 3mjgA1 GLN 64 H -0.08 0.12 0.05 -0.55 8.47 8.02 3mjgA1 GLN 64 HA -0.04 0.13 0.50 -0.75 4.36 4.19 3mjgA1 GLN 64 HB2 -0.02 0.06 -0.02 -0.04 2.15 2.14 3mjgA1 GLN 64 HB3 -0.02 0.19 0.04 -0.04 2.02 2.19 3mjgA1 GLN 64 HG2 -0.02 -0.13 -0.25 -0.04 2.40 1.96 3mjgA1 GLN 64 HG3 -0.01 -0.18 0.00 -0.04 2.39 2.17 3mjgA1 GLN 64 HE21 -0.01 0.01 -0.08 -0.04 6.97 6.86 3mjgA1 GLN 64 HE22 -0.01 0.08 -0.15 -0.04 7.69 7.56 3mjgA1 VAL 65 H -0.04 0.23 0.15 -0.55 8.24 8.03 3mjgA1 VAL 65 HA 0.03 0.24 1.20 -0.75 4.13 4.86 3mjgA1 VAL 65 HB 0.08 0.12 0.11 -0.04 2.12 2.39 3mjgA1 VAL 65 HG13 -0.17 -0.01 -0.13 -0.04 0.97 0.61 3mjgA1 VAL 65 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.73 3mjgA1 GLN 66 H 0.03 0.58 0.32 -0.55 8.47 8.86 3mjgA1 GLN 66 HA -0.00 0.15 0.89 -0.75 4.36 4.64 3mjgA1 GLN 66 HB2 0.00 -0.00 -0.15 -0.04 2.15 1.96 3mjgA1 GLN 66 HB3 -0.00 -0.05 0.02 -0.04 2.02 1.95 3mjgA1 GLN 66 HG2 -0.01 0.16 -0.23 -0.04 2.40 2.28 3mjgA1 GLN 66 HG3 -0.00 -0.00 0.01 -0.04 2.39 2.35 3mjgA1 GLN 66 HE21 -0.00 -0.01 -0.06 -0.04 6.97 6.85 3mjgA1 GLN 66 HE22 -0.00 -0.00 -0.05 -0.04 7.69 7.59 3mjgA1 LEU 67 H -0.01 0.20 0.18 -0.55 8.37 8.19 3mjgA1 LEU 67 HA -0.03 0.33 0.98 -0.75 4.35 4.87 3mjgA1 LEU 67 HB2 -0.01 -0.02 0.10 -0.04 1.64 1.67 3mjgA1 LEU 67 HB3 -0.02 0.03 -0.02 -0.04 1.64 1.59 3mjgA1 LEU 67 HG -0.01 -0.05 -0.08 -0.04 1.64 1.46 3mjgA1 LEU 67 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.83 3mjgA1 LEU 67 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69 3mjgA1 ARG 68 H -0.03 0.66 0.35 -0.55 8.46 8.88 3mjgA1 ARG 68 HA -0.01 0.16 0.83 -0.75 4.34 4.57 3mjgA1 ARG 68 HB2 -0.01 -0.00 -0.09 -0.04 1.90 1.76 3mjgA1 ARG 68 HB3 -0.02 -0.02 -0.05 -0.04 1.80 1.67 3mjgA1 ARG 68 HG2 -0.01 0.10 -0.45 -0.04 1.67 1.27 3mjgA1 ARG 68 HG3 -0.01 0.00 0.05 -0.04 1.67 1.68 3mjgA1 ARG 68 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.12 3mjgA1 ARG 68 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 3mjgA1 PRO 69 HA 0.00 0.23 0.78 -0.51 4.44 4.95 3mjgA1 PRO 69 HB2 0.01 0.01 -0.00 -0.04 2.28 2.26 3mjgA1 PRO 69 HB3 0.00 0.00 0.04 -0.04 2.02 2.02 3mjgA1 PRO 69 HG2 0.00 0.02 0.13 -0.04 2.03 2.15 3mjgA1 PRO 69 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 3mjgA1 PRO 69 HD2 -0.00 0.09 0.27 -0.04 3.68 4.00 3mjgA1 PRO 69 HD3 -0.00 0.13 0.12 -0.04 3.65 3.86 3mjgA1 VAL 70 H 0.01 0.59 0.44 -0.55 8.24 8.74 3mjgA1 VAL 70 HA 0.01 0.14 0.76 -0.75 4.13 4.29 3mjgA1 VAL 70 HB 0.01 0.01 0.09 -0.04 2.12 2.18 3mjgA1 VAL 70 HG13 0.00 0.01 -0.19 -0.04 0.97 0.75 3mjgA1 VAL 70 HG23 0.02 0.03 -0.15 -0.04 0.95 0.81 3mjgA1 GLN 71 H 0.02 0.14 0.17 -0.55 8.47 8.25 3mjgA1 GLN 71 HA 0.02 0.25 0.99 -0.75 4.36 4.87 3mjgA1 GLN 71 HB2 0.03 -0.04 0.03 -0.04 2.15 2.12 3mjgA1 GLN 71 HB3 0.03 -0.03 0.17 -0.04 2.02 2.15 3mjgA1 GLN 71 HG2 0.05 0.10 -0.21 -0.04 2.40 2.30 3mjgA1 GLN 71 HG3 0.03 -0.05 0.03 -0.04 2.39 2.37 3mjgA1 GLN 71 HE21 0.05 -0.02 -0.04 -0.04 6.97 6.92 3mjgA1 GLN 71 HE22 0.07 0.03 -0.10 -0.04 7.69 7.65 3mjgA1 VAL 72 H 0.03 0.85 0.48 -0.55 8.24 9.06 3mjgA1 VAL 72 HA 0.04 0.20 1.00 -0.75 4.13 4.62 3mjgA1 VAL 72 HB 0.02 0.12 0.04 -0.04 2.12 2.26 3mjgA1 VAL 72 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.72 3mjgA1 VAL 72 HG23 0.03 0.01 -0.31 -0.04 0.95 0.64 3mjgA1 ARG 73 H 0.11 0.82 0.40 -0.55 8.46 9.24 3mjgA1 ARG 73 HA 0.06 0.28 1.15 -0.75 4.34 5.07 3mjgA1 ARG 73 HB2 0.15 -0.10 0.15 -0.04 1.90 2.06 3mjgA1 ARG 73 HB3 -0.00 0.00 0.00 -0.04 1.80 1.76 3mjgA1 ARG 73 HG2 0.17 -0.02 -0.15 -0.04 1.67 1.62 3mjgA1 ARG 73 HG3 0.25 -0.04 -0.04 -0.04 1.67 1.80 3mjgA1 ARG 73 HD2 0.12 0.10 -0.07 -0.04 3.22 3.33 3mjgA1 ARG 73 HD3 0.13 -0.01 -0.15 -0.04 3.22 3.15 3mjgA1 LYS 74 H 0.00 0.65 0.27 -0.55 8.42 8.79 3mjgA1 LYS 74 HA 0.07 0.24 0.89 -0.75 4.32 4.78 3mjgA1 LYS 74 HB2 -0.08 -0.01 -0.07 -0.04 1.87 1.67 3mjgA1 LYS 74 HB3 -0.07 -0.04 0.06 -0.04 1.79 1.69 3mjgA1 LYS 74 HG2 -0.15 -0.02 -0.24 -0.04 1.46 1.01 3mjgA1 LYS 74 HG3 -0.33 0.02 -0.07 -0.04 1.46 1.04 3mjgA1 LYS 74 HD2 -0.40 0.03 -0.12 -0.04 1.69 1.16 3mjgA1 LYS 74 HD3 -0.24 -0.02 -0.10 -0.04 1.68 1.28 3mjgA1 LYS 74 HE2 -0.55 0.00 -0.17 -0.04 2.99 2.23 3mjgA1 LYS 74 HE3 -1.93 -0.01 -0.18 -0.04 2.99 0.82 3mjgA1 ILE 75 H 0.10 0.81 0.28 -0.55 8.25 8.88 3mjgA1 ILE 75 HA -0.17 0.32 1.04 -0.75 4.18 4.62 3mjgA1 ILE 75 HB -0.06 -0.10 0.07 -0.04 1.89 1.76 3mjgA1 ILE 75 HG12 -0.86 0.01 -0.20 -0.04 1.49 0.40 3mjgA1 ILE 75 HG13 -0.21 -0.02 -0.54 -0.04 1.21 0.41 3mjgA1 ILE 75 HG23 -0.21 -0.01 -0.26 -0.04 0.93 0.41 3mjgA1 ILE 75 HD13 -0.15 -0.01 -0.19 -0.04 0.88 0.48 3mjgA1 GLU 76 H 0.02 0.69 0.30 -0.55 8.60 9.07 3mjgA1 GLU 76 HA 0.11 0.22 0.93 -0.75 4.29 4.80 3mjgA1 GLU 76 HB2 0.04 -0.03 0.13 -0.04 2.09 2.20 3mjgA1 GLU 76 HB3 0.06 0.05 0.11 -0.04 1.99 2.17 3mjgA1 GLU 76 HG2 0.08 0.09 -0.02 -0.04 2.34 2.45 3mjgA1 GLU 76 HG3 0.02 -0.06 -0.18 -0.04 2.34 2.08 3mjgA1 ILE 77 H 0.05 0.20 0.14 -0.55 8.25 8.09 3mjgA1 ILE 77 HA 0.05 0.13 1.01 -0.75 4.18 4.62 3mjgA1 ILE 77 HB 0.03 -0.06 -0.11 -0.04 1.89 1.70 3mjgA1 ILE 77 HG12 0.01 0.01 -0.06 -0.04 1.49 1.41 3mjgA1 ILE 77 HG13 0.03 0.03 0.00 -0.04 1.21 1.22 3mjgA1 ILE 77 HG23 0.02 0.01 -0.22 -0.04 0.93 0.71 3mjgA1 ILE 77 HD13 0.03 -0.01 0.01 -0.04 0.88 0.87 3mjgA1 VAL 78 H 0.04 0.70 0.07 -0.55 8.24 8.50 3mjgA1 VAL 78 HA 0.02 -0.01 0.55 -0.75 4.13 3.94 3mjgA1 VAL 78 HB 0.03 0.10 -0.17 -0.04 2.12 2.04 3mjgA1 VAL 78 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 3mjgA1 VAL 78 HG23 0.02 -0.02 -0.06 -0.04 0.95 0.85 3mjgA1 ARG 79 H 0.02 0.10 0.07 -0.55 8.46 8.09 3mjgA1 ARG 79 HA 0.01 0.00 0.38 -0.75 4.34 3.98 3mjgA1 ARG 79 HB2 0.01 -0.03 -0.17 -0.04 1.90 1.67 3mjgA1 ARG 79 HB3 0.01 0.22 0.31 -0.04 1.80 2.29 3mjgA1 ARG 79 HG2 0.01 0.00 0.02 -0.04 1.67 1.66 3mjgA1 ARG 79 HG3 0.01 -0.02 0.04 -0.04 1.67 1.65 3mjgA1 ARG 79 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 3mjgA1 ARG 79 HD3 0.01 0.02 0.06 -0.04 3.22 3.26 3mjgA1 LYS 80 H 0.01 0.07 0.00 -0.55 8.42 7.95 3mjgA1 LYS 80 HA 0.01 -0.01 0.30 -0.75 4.32 3.87 3mjgA1 LYS 80 HB2 0.01 -0.08 -0.13 -0.04 1.87 1.62 3mjgA1 LYS 80 HB3 0.01 0.24 0.03 -0.04 1.79 2.02 3mjgA1 LYS 80 HG2 0.00 -0.03 0.08 -0.04 1.46 1.47 3mjgA1 LYS 80 HG3 0.00 -0.02 -0.00 -0.04 1.46 1.40 3mjgA1 LYS 80 HD2 0.00 0.03 -0.08 -0.04 1.69 1.59 3mjgA1 LYS 80 HD3 0.01 0.03 -0.15 -0.04 1.68 1.53 3mjgA1 LYS 80 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 3mjgA1 LYS 80 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 3mjgA1 LYS 81 H 0.02 0.50 -1.18 -0.55 8.42 7.21 3mjgA1 LYS 81 HA 0.03 0.16 0.81 -0.75 4.32 4.56 3mjgA1 LYS 81 HB2 0.02 0.00 0.08 -0.04 1.87 1.93 3mjgA1 LYS 81 HB3 0.01 -0.02 0.08 -0.04 1.79 1.82 3mjgA1 LYS 81 HG2 0.02 0.49 0.21 -0.04 1.46 2.14 3mjgA1 LYS 81 HG3 0.03 -0.06 -0.22 -0.04 1.46 1.17 3mjgA1 LYS 81 HD2 0.01 -0.03 0.06 -0.04 1.69 1.69 3mjgA1 LYS 81 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 3mjgA1 LYS 81 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 3mjgA1 LYS 81 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 3mjgA1 PRO 82 HA 0.08 0.04 0.91 -0.51 4.44 4.96 3mjgA1 PRO 82 HB2 0.14 0.05 -0.13 -0.04 2.28 2.30 3mjgA1 PRO 82 HB3 0.09 -0.03 -0.11 -0.04 2.02 1.92 3mjgA1 PRO 82 HG2 0.49 0.01 -0.03 -0.04 2.03 2.46 3mjgA1 PRO 82 HG3 0.27 0.02 -0.02 -0.04 2.03 2.26 3mjgA1 PRO 82 HD2 0.07 0.08 0.23 -0.04 3.68 4.02 3mjgA1 PRO 82 HD3 0.07 0.23 0.12 -0.04 3.65 4.03 3mjgA1 ILE 83 H 0.10 1.46 0.43 -0.55 8.25 9.70 3mjgA1 ILE 83 HA 0.16 0.12 0.93 -0.75 4.18 4.64 3mjgA1 ILE 83 HB 0.06 -0.07 0.15 -0.04 1.89 2.00 3mjgA1 ILE 83 HG12 0.06 0.03 -0.15 -0.04 1.49 1.39 3mjgA1 ILE 83 HG13 0.06 -0.02 -0.27 -0.04 1.21 0.95 3mjgA1 ILE 83 HG23 0.06 0.01 -0.10 -0.04 0.93 0.86 3mjgA1 ILE 83 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.76 3mjgA1 PHE 84 H 0.39 0.15 0.14 -0.55 8.34 8.46 3mjgA1 PHE 84 HA 0.02 0.18 0.80 -0.75 4.62 4.87 3mjgA1 PHE 84 HB2 0.00 -0.02 0.11 -0.04 3.15 3.21 3mjgA1 PHE 84 HB3 0.02 0.01 -0.03 -0.04 3.06 3.02 3mjgA1 PHE 84 HD2 0.00 -0.05 -0.22 -0.04 7.28 6.97 3mjgA1 PHE 84 HE2 -0.05 -0.00 -0.10 -0.04 7.38 7.19 3mjgA1 PHE 84 HZ -0.08 -0.01 -0.07 -0.04 7.32 7.12 3mjgA1 LYS 85 H 0.03 0.46 0.37 -0.55 8.42 8.72 3mjgA1 LYS 85 HA 0.06 0.07 0.74 -0.75 4.32 4.45 3mjgA1 LYS 85 HB2 -0.02 0.01 0.06 -0.04 1.87 1.89 3mjgA1 LYS 85 HB3 -0.00 0.03 0.10 -0.04 1.79 1.88 3mjgA1 LYS 85 HG2 0.04 0.08 -0.06 -0.04 1.46 1.48 3mjgA1 LYS 85 HG3 0.03 0.01 -0.54 -0.04 1.46 0.93 3mjgA1 LYS 85 HD2 0.00 -0.03 -0.08 -0.04 1.69 1.54 3mjgA1 LYS 85 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.52 3mjgA1 LYS 85 HE2 -0.02 0.03 0.02 -0.04 2.99 2.99 3mjgA1 LYS 85 HE3 0.00 -0.01 0.01 -0.04 2.99 2.96 3mjgA1 LYS 86 H 0.03 0.12 0.20 -0.55 8.42 8.23 3mjgA1 LYS 86 HA 0.04 0.27 0.92 -0.75 4.32 4.80 3mjgA1 LYS 86 HB2 0.03 -0.03 0.12 -0.04 1.87 1.95 3mjgA1 LYS 86 HB3 0.03 0.02 0.07 -0.04 1.79 1.86 3mjgA1 LYS 86 HG2 0.06 0.06 -0.04 -0.04 1.46 1.50 3mjgA1 LYS 86 HG3 0.06 -0.05 -0.04 -0.04 1.46 1.38 3mjgA1 LYS 86 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.67 3mjgA1 LYS 86 HD3 0.04 0.01 -0.01 -0.04 1.68 1.67 3mjgA1 LYS 86 HE2 0.06 0.02 -0.05 -0.04 2.99 2.98 3mjgA1 LYS 86 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.95 3mjgA1 ALA 87 H 0.02 0.58 0.38 -0.55 8.40 8.83 3mjgA1 ALA 87 HA -0.01 0.07 0.64 -0.75 4.34 4.29 3mjgA1 ALA 87 HB3 -0.02 0.03 -0.10 -0.04 1.41 1.28 3mjgA1 THR 88 H 0.00 0.17 0.18 -0.55 8.28 8.08 3mjgA1 THR 88 HA 0.02 0.32 1.04 -0.75 4.39 5.01 3mjgA1 THR 88 HB 0.01 -0.02 0.11 -0.04 4.32 4.37 3mjgA1 THR 88 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 3mjgA1 VAL 89 H 0.02 0.68 0.43 -0.55 8.24 8.83 3mjgA1 VAL 89 HA 0.04 0.18 0.87 -0.75 4.13 4.47 3mjgA1 VAL 89 HB 0.05 0.04 -0.16 -0.04 2.12 2.01 3mjgA1 VAL 89 HG13 0.05 0.02 -0.10 -0.04 0.97 0.89 3mjgA1 VAL 89 HG23 0.13 0.01 -0.16 -0.04 0.95 0.88 3mjgA1 THR 90 H 0.04 0.19 0.12 -0.55 8.28 8.08 3mjgA1 THR 90 HA -0.01 0.23 0.88 -0.75 4.39 4.74 3mjgA1 THR 90 HB -0.00 -0.02 0.13 -0.04 4.32 4.39 3mjgA1 THR 90 HG23 -0.02 0.00 -0.19 -0.04 1.22 0.97 3mjgA1 LEU 91 H -0.04 0.70 0.36 -0.55 8.37 8.85 3mjgA1 LEU 91 HA -0.25 0.14 0.89 -0.75 4.35 4.37 3mjgA1 LEU 91 HB2 -0.05 0.04 0.07 -0.04 1.64 1.65 3mjgA1 LEU 91 HB3 -0.12 0.03 -0.05 -0.04 1.64 1.45 3mjgA1 LEU 91 HG 0.01 0.00 -0.22 -0.04 1.64 1.40 3mjgA1 LEU 91 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 3mjgA1 LEU 91 HD23 -0.02 0.03 -0.14 -0.04 0.89 0.71 3mjgA1 GLU 92 H -0.33 0.19 0.18 -0.55 8.60 8.09 3mjgA1 GLU 92 HA -0.07 0.30 1.07 -0.75 4.29 4.84 3mjgA1 GLU 92 HB2 -0.10 -0.01 -0.01 -0.04 2.09 1.93 3mjgA1 GLU 92 HB3 -0.18 -0.02 0.12 -0.04 1.99 1.87 3mjgA1 GLU 92 HG2 0.05 0.03 -0.27 -0.04 2.34 2.11 3mjgA1 GLU 92 HG3 0.02 -0.01 -0.03 -0.04 2.34 2.28 3mjgA1 ASP 93 H -0.02 0.59 0.39 -0.55 8.40 8.81 3mjgA1 ASP 93 HA -0.11 0.24 1.03 -0.75 4.63 5.03 3mjgA1 ASP 93 HB2 -0.02 0.04 0.08 -0.04 2.71 2.77 3mjgA1 ASP 93 HB3 -0.01 0.06 -0.05 -0.04 2.70 2.66 3mjgA1 HIS 94 H -0.01 0.41 0.17 -0.55 8.41 8.43 3mjgA1 HIS 94 HA -0.03 0.19 1.05 -0.75 4.63 5.09 3mjgA1 HIS 94 HB2 -0.02 -0.06 -0.11 -0.04 3.26 3.03 3mjgA1 HIS 94 HB3 -0.02 -0.02 0.01 -0.04 3.20 3.13 3mjgA1 HIS 94 HD2 -0.04 0.11 -0.46 -0.04 6.97 6.54 3mjgA1 HIS 94 HE1 -0.02 0.09 0.03 -0.04 7.75 7.81 3mjgA1 LEU 95 H 0.04 0.77 0.37 -0.55 8.37 9.00 3mjgA1 LEU 95 HA 0.03 0.17 0.88 -0.75 4.35 4.68 3mjgA1 LEU 95 HB2 0.01 0.06 0.04 -0.04 1.64 1.70 3mjgA1 LEU 95 HB3 0.01 -0.01 0.01 -0.04 1.64 1.60 3mjgA1 LEU 95 HG 0.01 0.00 -0.06 -0.04 1.64 1.55 3mjgA1 LEU 95 HD13 0.02 0.04 -0.43 -0.04 0.93 0.52 3mjgA1 LEU 95 HD23 0.00 0.00 -0.17 -0.04 0.89 0.69 3mjgA1 ALA 96 H 0.01 0.18 0.23 -0.55 8.40 8.27 3mjgA1 ALA 96 HA 0.01 0.11 0.46 -0.75 4.34 4.17 3mjgA1 ALA 96 HB3 -0.00 0.06 -0.03 -0.04 1.41 1.39 3mjgA1 CYS 97 H -0.00 0.35 0.18 -0.55 8.50 8.48 3mjgA1 CYS 97 HA -0.03 0.08 0.98 -0.75 4.58 4.86 3mjgA1 CYS 97 HB2 0.01 0.07 -0.43 -0.04 2.97 2.57 3mjgA1 CYS 97 HB3 -0.00 0.08 -0.19 -0.04 2.97 2.82 3mjgA1 LYS 98 H -0.02 0.57 0.25 -0.55 8.42 8.67 3mjgA1 LYS 98 HA -0.01 0.09 0.49 -0.75 4.32 4.14 3mjgA1 LYS 98 HB2 -0.01 0.02 0.08 -0.04 1.87 1.92 3mjgA1 LYS 98 HB3 -0.01 0.08 -0.16 -0.04 1.79 1.65 3mjgA1 LYS 98 HG2 -0.02 -0.02 -0.20 -0.04 1.46 1.17 3mjgA1 LYS 98 HG3 -0.02 -0.03 -0.38 -0.04 1.46 1.00 3mjgA1 LYS 98 HD2 -0.01 -0.03 -0.11 -0.04 1.69 1.49 3mjgA1 LYS 98 HD3 -0.01 0.17 -0.15 -0.04 1.68 1.65 3mjgA1 LYS 98 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 3mjgA1 LYS 98 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 3mjgA1 CYS 99 H -0.00 0.15 0.12 -0.55 8.50 8.22 3mjgA1 CYS 99 HA -0.00 0.11 0.45 -0.75 4.58 4.39 3mjgA1 CYS 99 HB2 -0.00 0.01 0.14 -0.04 2.97 3.07 3mjgA1 CYS 99 HB3 -0.00 -0.03 -0.09 -0.04 2.97 2.80 3mjgA1 GLU 100 H -0.01 0.79 0.31 -0.55 8.60 9.15 3mjgA1 GLU 100 HA -0.01 0.10 0.79 -0.75 4.29 4.42 3mjgA1 GLU 100 HB2 -0.02 0.02 -0.06 -0.04 2.09 2.00 3mjgA1 GLU 100 HB3 -0.01 0.03 0.08 -0.04 1.99 2.05 3mjgA1 GLU 100 HG2 -0.01 0.25 -0.22 -0.04 2.34 2.31 3mjgA1 GLU 100 HG3 -0.01 -0.04 -0.00 -0.04 2.34 2.24 3mjgA1 THR 101 H -0.01 0.12 0.14 -0.55 8.28 7.99 3mjgA1 THR 101 HA -0.00 0.15 0.59 -0.75 4.39 4.36 3mjgA1 THR 101 HB -0.00 -0.04 0.12 -0.04 4.32 4.35 3mjgA1 THR 101 HG23 -0.01 -0.01 0.08 -0.04 1.22 1.24 3mjgA1 VAL 102 H -0.00 0.57 0.09 -0.55 8.24 8.35 3mjgA1 VAL 102 HA -0.00 0.27 0.84 -0.75 4.13 4.49 3mjgA1 VAL 102 HB -0.00 0.05 -0.28 -0.04 2.12 1.85 3mjgA1 VAL 102 HG13 -0.00 -0.01 -0.22 -0.04 0.97 0.69 3mjgA1 VAL 102 HG23 -0.00 -0.00 -0.05 -0.04 0.95 0.86