============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 13 1.000 4.416 17.138 71.797 -99.200 -91.000 HIS 21 0.900 11.143 19.509 65.500 -99.200 -91.000 PHE 22 1.000 5.918 17.355 60.320 -99.200 -91.000 PHE 36 1.000 -3.955 24.389 62.022 -99.200 -91.000 HIS 41 0.900 13.434 15.405 56.929 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mcbB1 VAL 53 HA -0.03 -0.10 0.18 -0.75 4.13 3.43 3mcbB1 VAL 53 HB -0.02 0.00 0.01 -0.04 2.12 2.07 3mcbB1 VAL 53 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.95 3mcbB1 VAL 53 HG23 -0.02 -0.02 -0.21 -0.04 0.95 0.66 3mcbB1 ASN 54 H -0.05 0.10 0.05 -0.55 8.53 8.08 3mcbB1 ASN 54 HA -0.04 0.19 0.84 -0.75 4.76 5.00 3mcbB1 ASN 54 HB2 -0.05 -0.01 0.09 -0.04 2.88 2.88 3mcbB1 ASN 54 HB3 -0.08 0.14 0.33 -0.04 2.79 3.13 3mcbB1 ASN 54 HD21 -0.07 -0.04 -0.01 -0.04 7.03 6.86 3mcbB1 ASN 54 HD22 -0.11 0.23 0.14 -0.04 7.74 7.96 3mcbB1 ASN 55 H -0.03 0.25 0.17 -0.55 8.53 8.38 3mcbB1 ASN 55 HA -0.03 0.14 0.66 -0.75 4.76 4.78 3mcbB1 ASN 55 HB2 -0.02 0.02 0.05 -0.04 2.88 2.89 3mcbB1 ASN 55 HB3 -0.01 -0.04 0.05 -0.04 2.79 2.75 3mcbB1 ASN 55 HD21 -0.00 -0.04 -0.06 -0.04 7.03 6.89 3mcbB1 ASN 55 HD22 -0.00 -0.06 -0.21 -0.04 7.74 7.42 3mcbB1 ILE 56 H -0.01 0.73 0.36 -0.55 8.25 8.78 3mcbB1 ILE 56 HA -0.00 0.13 1.00 -0.75 4.18 4.55 3mcbB1 ILE 56 HB 0.04 -0.03 0.09 -0.04 1.89 1.95 3mcbB1 ILE 56 HG12 -0.03 0.05 -0.17 -0.04 1.49 1.30 3mcbB1 ILE 56 HG13 -0.05 -0.01 -0.10 -0.04 1.21 1.01 3mcbB1 ILE 56 HG23 0.04 0.03 -0.10 -0.04 0.93 0.86 3mcbB1 ILE 56 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 3mcbB1 SER 57 H 0.00 0.13 0.12 -0.55 8.46 8.17 3mcbB1 SER 57 HA 0.01 0.09 0.44 -0.75 4.49 4.27 3mcbB1 SER 57 HB2 0.01 -0.02 0.11 -0.04 3.95 4.00 3mcbB1 SER 57 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 3mcbB1 GLY 58 H 0.01 0.14 0.16 -0.55 8.43 8.20 3mcbB1 GLY 58 HA2 0.01 0.05 0.28 -0.51 4.01 3.84 3mcbB1 GLY 58 HA3 0.01 0.02 0.22 -0.51 4.01 3.76 3mcbB1 ILE 59 H 0.01 0.12 -0.22 -0.55 8.25 7.62 3mcbB1 ILE 59 HA 0.02 0.04 0.64 -0.75 4.18 4.13 3mcbB1 ILE 59 HB 0.00 0.18 -0.00 -0.04 1.89 2.03 3mcbB1 ILE 59 HG12 0.02 0.16 -0.11 -0.04 1.49 1.52 3mcbB1 ILE 59 HG13 0.03 -0.06 -0.10 -0.04 1.21 1.04 3mcbB1 ILE 59 HG23 -0.01 -0.04 -0.27 -0.04 0.93 0.57 3mcbB1 ILE 59 HD13 0.04 -0.00 -0.12 -0.04 0.88 0.76 3mcbB1 GLU 60 H 0.01 0.14 0.20 -0.55 8.60 8.40 3mcbB1 GLU 60 HA 0.02 0.10 0.56 -0.75 4.29 4.22 3mcbB1 GLU 60 HB2 0.02 0.04 0.17 -0.04 2.09 2.28 3mcbB1 GLU 60 HB3 0.03 0.01 0.04 -0.04 1.99 2.03 3mcbB1 GLU 60 HG2 0.03 -0.01 0.02 -0.04 2.34 2.33 3mcbB1 GLU 60 HG3 0.03 -0.02 0.08 -0.04 2.34 2.39 3mcbB1 GLU 61 H 0.01 0.19 0.11 -0.55 8.60 8.36 3mcbB1 GLU 61 HA -0.04 0.25 0.67 -0.75 4.29 4.41 3mcbB1 GLU 61 HB2 -0.07 0.09 0.09 -0.04 2.09 2.16 3mcbB1 GLU 61 HB3 0.05 0.03 -0.22 -0.04 1.99 1.81 3mcbB1 GLU 61 HG2 0.05 -0.08 -0.06 -0.04 2.34 2.20 3mcbB1 GLU 61 HG3 0.04 -0.02 -0.34 -0.04 2.34 1.98 3mcbB1 VAL 62 H -0.06 0.54 0.29 -0.55 8.24 8.45 3mcbB1 VAL 62 HA -0.05 0.15 0.74 -0.75 4.13 4.22 3mcbB1 VAL 62 HB -0.18 -0.04 0.02 -0.04 2.12 1.88 3mcbB1 VAL 62 HG13 -0.17 -0.00 -0.17 -0.04 0.97 0.59 3mcbB1 VAL 62 HG23 -0.14 0.00 -0.22 -0.04 0.95 0.55 3mcbB1 ASN 63 H -0.02 0.24 0.11 -0.55 8.53 8.31 3mcbB1 ASN 63 HA -0.06 0.31 0.90 -0.75 4.76 5.15 3mcbB1 ASN 63 HB2 -0.07 0.02 0.04 -0.04 2.88 2.83 3mcbB1 ASN 63 HB3 -0.78 -0.03 -0.13 -0.04 2.79 1.81 3mcbB1 ASN 63 HD21 0.15 0.02 -0.17 -0.04 7.03 6.99 3mcbB1 ASN 63 HD22 0.10 0.03 -0.14 -0.04 7.74 7.69 3mcbB1 MET 64 H -0.13 0.53 0.15 -0.55 8.47 8.47 3mcbB1 MET 64 HA 0.01 0.20 0.98 -0.75 4.52 4.95 3mcbB1 MET 64 HB2 0.03 -0.12 0.21 -0.04 2.15 2.23 3mcbB1 MET 64 HB3 0.04 0.04 0.03 -0.04 2.03 2.10 3mcbB1 MET 64 HG2 0.02 0.07 -0.16 -0.04 2.63 2.52 3mcbB1 MET 64 HG3 0.17 0.03 -0.23 -0.04 2.56 2.49 3mcbB1 MET 64 HE3 -0.10 0.01 -0.09 -0.04 2.10 1.87 3mcbB1 PHE 65 H 0.27 0.22 0.09 -0.55 8.34 8.37 3mcbB1 PHE 65 HA 0.02 0.12 0.69 -0.75 4.62 4.70 3mcbB1 PHE 65 HB2 0.01 0.01 0.10 -0.04 3.15 3.22 3mcbB1 PHE 65 HB3 0.01 0.03 0.02 -0.04 3.06 3.08 3mcbB1 PHE 65 HD2 0.01 0.01 -0.05 -0.04 7.28 7.21 3mcbB1 PHE 65 HE2 0.01 0.04 -0.10 -0.04 7.38 7.28 3mcbB1 PHE 65 HZ 0.02 0.03 -0.12 -0.04 7.32 7.21 3mcbB1 THR 66 H 0.10 0.60 0.38 -0.55 8.28 8.82 3mcbB1 THR 66 HA 0.07 0.30 1.04 -0.75 4.39 5.04 3mcbB1 THR 66 HB 0.03 0.02 0.10 -0.04 4.32 4.42 3mcbB1 THR 66 HG23 0.01 0.07 -0.16 -0.04 1.22 1.10 3mcbB1 ASN 67 H 0.03 0.23 0.14 -0.55 8.53 8.39 3mcbB1 ASN 67 HA 0.03 0.16 0.60 -0.75 4.76 4.80 3mcbB1 ASN 67 HB2 0.02 0.04 0.21 -0.04 2.88 3.10 3mcbB1 ASN 67 HB3 0.02 0.04 0.11 -0.04 2.79 2.92 3mcbB1 ASN 67 HD21 0.01 0.02 0.01 -0.04 7.03 7.03 3mcbB1 ASN 67 HD22 0.01 0.03 0.04 -0.04 7.74 7.78 3mcbB1 GLN 68 H 0.03 -0.03 -0.70 -0.55 8.47 7.22 3mcbB1 GLN 68 HA 0.01 0.27 0.82 -0.75 4.36 4.72 3mcbB1 GLN 68 HB2 0.01 -0.07 -0.02 -0.04 2.15 2.04 3mcbB1 GLN 68 HB3 0.01 0.04 0.13 -0.04 2.02 2.17 3mcbB1 GLN 68 HG2 0.01 -0.08 -0.18 -0.04 2.40 2.10 3mcbB1 GLN 68 HG3 0.01 0.02 -0.03 -0.04 2.39 2.35 3mcbB1 GLN 68 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 3mcbB1 GLN 68 HE22 0.01 -0.04 -0.06 -0.04 7.69 7.56 3mcbB1 GLY 69 H 0.04 0.31 -0.05 -0.55 8.43 8.18 3mcbB1 GLY 69 HA2 0.04 0.06 0.34 -0.51 4.01 3.95 3mcbB1 GLY 69 HA3 0.02 0.10 0.47 -0.51 4.01 4.10 3mcbB1 THR 70 H 0.03 -0.00 -0.13 -0.55 8.28 7.64 3mcbB1 THR 70 HA 0.01 0.15 1.19 -0.75 4.39 4.97 3mcbB1 THR 70 HB -0.02 0.06 0.01 -0.04 4.32 4.33 3mcbB1 THR 70 HG23 -0.00 0.03 -0.22 -0.04 1.22 0.99 3mcbB1 VAL 71 H -0.04 0.68 0.32 -0.55 8.24 8.64 3mcbB1 VAL 71 HA -0.14 0.26 0.97 -0.75 4.13 4.47 3mcbB1 VAL 71 HB -0.11 -0.01 -0.04 -0.04 2.12 1.92 3mcbB1 VAL 71 HG13 -0.45 0.00 -0.33 -0.04 0.97 0.15 3mcbB1 VAL 71 HG23 -0.00 -0.02 -0.32 -0.04 0.95 0.56 3mcbB1 ILE 72 H -0.11 0.72 0.26 -0.55 8.25 8.57 3mcbB1 ILE 72 HA -0.14 0.12 0.81 -0.75 4.18 4.21 3mcbB1 ILE 72 HB 0.01 -0.03 0.18 -0.04 1.89 2.01 3mcbB1 ILE 72 HG12 -0.07 -0.01 -0.08 -0.04 1.49 1.29 3mcbB1 ILE 72 HG13 -0.04 0.00 -0.02 -0.04 1.21 1.11 3mcbB1 ILE 72 HG23 -0.31 0.00 -0.18 -0.04 0.93 0.41 3mcbB1 ILE 72 HD13 0.01 0.00 -0.04 -0.04 0.88 0.81 3mcbB1 HIS 73 H -0.13 0.82 0.33 -0.55 8.41 8.88 3mcbB1 HIS 73 HA -0.08 0.22 0.85 -0.75 4.63 4.87 3mcbB1 HIS 73 HB2 -0.12 -0.06 -0.04 -0.04 3.26 3.00 3mcbB1 HIS 73 HB3 -0.13 0.08 0.18 -0.04 3.20 3.29 3mcbB1 HIS 73 HD2 -0.03 -0.05 -0.22 -0.04 6.97 6.62 3mcbB1 HIS 73 HE1 0.01 -0.02 -0.11 -0.04 7.75 7.59 3mcbB1 PHE 74 H -0.18 0.72 0.36 -0.55 8.34 8.69 3mcbB1 PHE 74 HA -0.16 0.31 0.97 -0.75 4.62 4.99 3mcbB1 PHE 74 HB2 -0.17 -0.15 0.11 -0.04 3.15 2.90 3mcbB1 PHE 74 HB3 -0.10 0.06 -0.19 -0.04 3.06 2.78 3mcbB1 PHE 74 HD2 -0.09 0.09 -0.35 -0.04 7.28 6.88 3mcbB1 PHE 74 HE2 -0.06 0.04 -0.22 -0.04 7.38 7.09 3mcbB1 PHE 74 HZ -0.05 -0.01 -0.13 -0.04 7.32 7.08 3mcbB1 ASN 75 H -0.01 0.24 0.11 -0.55 8.53 8.33 3mcbB1 ASN 75 HA -0.05 0.21 1.06 -0.75 4.76 5.23 3mcbB1 ASN 75 HB2 0.12 -0.05 0.04 -0.04 2.88 2.96 3mcbB1 ASN 75 HB3 0.07 -0.01 0.10 -0.04 2.79 2.91 3mcbB1 ASN 75 HD21 0.09 -0.03 0.05 -0.04 7.03 7.10 3mcbB1 ASN 75 HD22 0.14 -0.01 0.10 -0.04 7.74 7.92 3mcbB1 ASN 76 H 0.01 0.68 0.14 -0.55 8.53 8.82 3mcbB1 ASN 76 HA 0.02 0.36 0.31 -0.75 4.76 4.70 3mcbB1 ASN 76 HB2 0.03 0.00 -0.06 -0.04 2.88 2.81 3mcbB1 ASN 76 HB3 0.02 -0.05 0.18 -0.04 2.79 2.90 3mcbB1 ASN 76 HD21 0.03 -0.03 0.01 -0.04 7.03 6.99 3mcbB1 ASN 76 HD22 0.03 -0.03 -0.04 -0.04 7.74 7.65 3mcbB1 PRO 77 HA 0.05 0.10 0.48 -0.51 4.44 4.56 3mcbB1 PRO 77 HB2 -0.10 0.06 -0.18 -0.04 2.28 2.03 3mcbB1 PRO 77 HB3 0.05 -0.05 -0.24 -0.04 2.02 1.73 3mcbB1 PRO 77 HG2 -0.07 0.01 -0.32 -0.04 2.03 1.61 3mcbB1 PRO 77 HG3 -0.09 -0.05 -0.26 -0.04 2.03 1.60 3mcbB1 PRO 77 HD2 -0.01 0.08 -0.37 -0.04 3.68 3.35 3mcbB1 PRO 77 HD3 0.02 0.05 -0.63 -0.04 3.65 3.05 3mcbB1 LYS 78 H 0.01 0.63 0.36 -0.55 8.42 8.86 3mcbB1 LYS 78 HA 0.00 0.11 0.82 -0.75 4.32 4.50 3mcbB1 LYS 78 HB2 0.01 0.03 0.12 -0.04 1.87 1.98 3mcbB1 LYS 78 HB3 0.00 -0.02 0.18 -0.04 1.79 1.91 3mcbB1 LYS 78 HG2 -0.01 -0.03 -0.17 -0.04 1.46 1.22 3mcbB1 LYS 78 HG3 -0.00 0.00 0.05 -0.04 1.46 1.47 3mcbB1 LYS 78 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 3mcbB1 LYS 78 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 3mcbB1 LYS 78 HE2 -0.00 0.00 -0.07 -0.04 2.99 2.88 3mcbB1 LYS 78 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.91 3mcbB1 VAL 79 H -0.00 0.27 0.19 -0.55 8.24 8.15 3mcbB1 VAL 79 HA -0.01 0.40 1.16 -0.75 4.13 4.94 3mcbB1 VAL 79 HB 0.04 0.06 0.06 -0.04 2.12 2.24 3mcbB1 VAL 79 HG13 0.18 -0.02 -0.17 -0.04 0.97 0.92 3mcbB1 VAL 79 HG23 -0.03 -0.00 -0.37 -0.04 0.95 0.51 3mcbB1 GLN 80 H -0.00 0.53 0.35 -0.55 8.47 8.80 3mcbB1 GLN 80 HA -0.06 0.24 0.82 -0.75 4.36 4.62 3mcbB1 GLN 80 HB2 -0.06 -0.00 -0.07 -0.04 2.15 1.97 3mcbB1 GLN 80 HB3 -0.03 -0.01 -0.16 -0.04 2.02 1.78 3mcbB1 GLN 80 HG2 -0.03 0.03 0.07 -0.04 2.40 2.43 3mcbB1 GLN 80 HG3 -0.05 -0.04 -0.15 -0.04 2.39 2.11 3mcbB1 GLN 80 HE21 -0.02 0.03 -0.08 -0.04 6.97 6.85 3mcbB1 GLN 80 HE22 -0.03 -0.02 -0.12 -0.04 7.69 7.48 3mcbB1 ALA 81 H -0.17 0.62 0.31 -0.55 8.40 8.61 3mcbB1 ALA 81 HA -0.63 0.20 1.07 -0.75 4.34 4.22 3mcbB1 ALA 81 HB3 -0.77 0.00 -0.04 -0.04 1.41 0.56 3mcbB1 SER 82 H -0.36 0.85 0.22 -0.55 8.46 8.62 3mcbB1 SER 82 HA -0.14 0.15 0.65 -0.75 4.49 4.39 3mcbB1 SER 82 HB2 -0.09 0.13 0.06 -0.04 3.95 4.01 3mcbB1 SER 82 HB3 -0.09 0.05 0.13 -0.04 3.93 3.97 3mcbB1 LEU 83 H -0.12 0.22 0.04 -0.55 8.37 7.97 3mcbB1 LEU 83 HA -0.02 0.12 0.47 -0.75 4.35 4.16 3mcbB1 LEU 83 HB2 -0.03 -0.02 0.12 -0.04 1.64 1.66 3mcbB1 LEU 83 HB3 -0.00 0.07 0.05 -0.04 1.64 1.71 3mcbB1 LEU 83 HG -0.07 -0.02 0.04 -0.04 1.64 1.54 3mcbB1 LEU 83 HD13 0.02 0.02 0.01 -0.04 0.93 0.93 3mcbB1 LEU 83 HD23 0.05 0.01 -0.03 -0.04 0.89 0.89 3mcbB1 ALA 84 H -0.04 0.05 -0.12 -0.55 8.40 7.74 3mcbB1 ALA 84 HA -0.01 0.13 0.42 -0.75 4.34 4.12 3mcbB1 ALA 84 HB3 -0.02 0.01 0.05 -0.04 1.41 1.41 3mcbB1 ALA 85 H -0.04 0.01 -0.24 -0.55 8.40 7.59 3mcbB1 ALA 85 HA -0.01 0.16 0.60 -0.75 4.34 4.34 3mcbB1 ALA 85 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 3mcbB1 ASN 86 H -0.01 0.22 -0.61 -0.55 8.53 7.59 3mcbB1 ASN 86 HA 0.05 0.00 0.32 -0.75 4.76 4.37 3mcbB1 ASN 86 HB2 0.02 0.13 0.03 -0.04 2.88 3.03 3mcbB1 ASN 86 HB3 0.04 -0.07 0.22 -0.04 2.79 2.95 3mcbB1 ASN 86 HD21 0.02 -0.03 -0.01 -0.04 7.03 6.97 3mcbB1 ASN 86 HD22 0.02 -0.02 -0.05 -0.04 7.74 7.65 3mcbB1 THR 87 H -0.03 0.36 -0.01 -0.55 8.28 8.05 3mcbB1 THR 87 HA 0.08 0.21 0.83 -0.75 4.39 4.75 3mcbB1 THR 87 HB 0.01 0.03 -0.04 -0.04 4.32 4.28 3mcbB1 THR 87 HG23 0.01 0.07 -0.24 -0.04 1.22 1.01 3mcbB1 PHE 88 H 0.19 0.31 0.18 -0.55 8.34 8.46 3mcbB1 PHE 88 HA -0.03 0.19 0.83 -0.75 4.62 4.85 3mcbB1 PHE 88 HB2 -0.04 -0.03 0.04 -0.04 3.15 3.08 3mcbB1 PHE 88 HB3 -0.06 0.03 -0.07 -0.04 3.06 2.92 3mcbB1 PHE 88 HD2 -0.03 -0.01 -0.23 -0.04 7.28 6.97 3mcbB1 PHE 88 HE2 -0.02 0.00 -0.10 -0.04 7.38 7.23 3mcbB1 PHE 88 HZ -0.01 -0.00 -0.05 -0.04 7.32 7.21 3mcbB1 THR 89 H 0.03 0.76 0.30 -0.55 8.28 8.81 3mcbB1 THR 89 HA 0.01 0.18 0.96 -0.75 4.39 4.79 3mcbB1 THR 89 HB -0.02 -0.09 0.10 -0.04 4.32 4.28 3mcbB1 THR 89 HG23 -0.01 0.01 -0.20 -0.04 1.22 0.98 3mcbB1 ILE 90 H -0.07 0.22 0.10 -0.55 8.25 7.95 3mcbB1 ILE 90 HA -0.11 0.33 1.06 -0.75 4.18 4.70 3mcbB1 ILE 90 HB -0.41 -0.03 0.03 -0.04 1.89 1.44 3mcbB1 ILE 90 HG12 -0.31 -0.00 -0.15 -0.04 1.49 0.99 3mcbB1 ILE 90 HG13 -0.10 0.08 -0.33 -0.04 1.21 0.82 3mcbB1 ILE 90 HG23 -0.75 0.00 -0.24 -0.04 0.93 -0.10 3mcbB1 ILE 90 HD13 -0.10 -0.02 -0.22 -0.04 0.88 0.50 3mcbB1 THR 91 H -0.07 0.76 0.27 -0.55 8.28 8.69 3mcbB1 THR 91 HA 0.01 0.16 0.97 -0.75 4.39 4.78 3mcbB1 THR 91 HB -0.00 -0.03 0.13 -0.04 4.32 4.38 3mcbB1 THR 91 HG23 0.03 -0.00 -0.12 -0.04 1.22 1.09 3mcbB1 GLY 92 H 0.13 0.32 0.17 -0.55 8.43 8.50 3mcbB1 GLY 92 HA2 0.11 0.03 0.29 -0.51 4.01 3.94 3mcbB1 GLY 92 HA3 0.16 0.15 0.55 -0.51 4.01 4.37 3mcbB1 HIS 93 H 0.20 0.19 0.13 -0.55 8.41 8.38 3mcbB1 HIS 93 HA 0.01 0.04 0.60 -0.75 4.63 4.52 3mcbB1 HIS 93 HB2 0.01 -0.02 0.13 -0.04 3.26 3.34 3mcbB1 HIS 93 HB3 0.00 0.01 0.17 -0.04 3.20 3.34 3mcbB1 HIS 93 HD2 -0.01 -0.04 0.05 -0.04 6.97 6.92 3mcbB1 HIS 93 HE1 -0.03 -0.05 -0.05 -0.04 7.75 7.57 3mcbB1 ALA 94 H -0.37 0.12 0.22 -0.55 8.40 7.83 3mcbB1 ALA 94 HA -0.96 0.27 0.78 -0.75 4.34 3.68 3mcbB1 ALA 94 HB3 -0.61 -0.02 -0.02 -0.04 1.41 0.72 3mcbB1 GLU 95 H -0.40 0.63 0.27 -0.55 8.60 8.56 3mcbB1 GLU 95 HA -0.20 0.11 0.82 -0.75 4.29 4.26 3mcbB1 GLU 95 HB2 -0.02 0.04 -0.08 -0.04 2.09 1.98 3mcbB1 GLU 95 HB3 -0.01 0.05 0.13 -0.04 1.99 2.12 3mcbB1 GLU 95 HG2 -0.03 -0.03 -0.29 -0.04 2.34 1.95 3mcbB1 GLU 95 HG3 -0.02 0.01 0.01 -0.04 2.34 2.29 3mcbB1 THR 96 H -0.11 0.17 0.12 -0.55 8.28 7.92 3mcbB1 THR 96 HA -0.10 0.26 0.95 -0.75 4.39 4.75 3mcbB1 THR 96 HB -0.06 0.00 0.12 -0.04 4.32 4.34 3mcbB1 THR 96 HG23 -0.04 -0.01 -0.18 -0.04 1.22 0.94 3mcbB1 LYS 97 H -0.06 0.66 0.41 -0.55 8.42 8.87 3mcbB1 LYS 97 HA -0.04 0.17 0.91 -0.75 4.32 4.61 3mcbB1 LYS 97 HB2 -0.07 -0.01 -0.03 -0.04 1.87 1.73 3mcbB1 LYS 97 HB3 -0.05 0.03 -0.01 -0.04 1.79 1.72 3mcbB1 LYS 97 HG2 -0.06 0.02 -0.11 -0.04 1.46 1.27 3mcbB1 LYS 97 HG3 -0.07 -0.00 -0.42 -0.04 1.46 0.92 3mcbB1 LYS 97 HD2 -0.20 0.00 -0.10 -0.04 1.69 1.35 3mcbB1 LYS 97 HD3 -0.14 -0.00 -0.13 -0.04 1.68 1.37 3mcbB1 LYS 97 HE2 -0.29 0.01 -0.09 -0.04 2.99 2.57 3mcbB1 LYS 97 HE3 -0.12 0.02 -0.08 -0.04 2.99 2.77 3mcbB1 GLN 98 H -0.02 0.16 0.17 -0.55 8.47 8.23 3mcbB1 GLN 98 HA -0.00 0.21 0.84 -0.75 4.36 4.65 3mcbB1 GLN 98 HB2 -0.01 -0.10 0.19 -0.04 2.15 2.19 3mcbB1 GLN 98 HB3 0.00 -0.00 0.14 -0.04 2.02 2.11 3mcbB1 GLN 98 HG2 -0.01 -0.01 0.09 -0.04 2.40 2.43 3mcbB1 GLN 98 HG3 -0.01 0.04 0.07 -0.04 2.39 2.45 3mcbB1 GLN 98 HE21 0.00 0.08 0.03 -0.04 6.97 7.03 3mcbB1 GLN 98 HE22 0.00 -0.06 0.07 -0.04 7.69 7.66 3mcbB1 LEU 99 H 0.03 0.79 0.30 -0.55 8.37 8.94 3mcbB1 LEU 99 HA 0.06 0.05 0.23 -0.75 4.35 3.93 3mcbB1 LEU 99 HB2 0.10 0.01 -0.12 -0.04 1.64 1.59 3mcbB1 LEU 99 HB3 0.05 0.00 0.06 -0.04 1.64 1.71 3mcbB1 LEU 99 HG 0.07 -0.01 -0.23 -0.04 1.64 1.42 3mcbB1 LEU 99 HD13 0.24 -0.00 -0.10 -0.04 0.93 1.03 3mcbB1 LEU 99 HD23 0.07 0.01 -0.06 -0.04 0.89 0.86 3mcbB1 THR 100 H 0.02 0.10 -0.35 -0.55 8.28 7.49 3mcbB1 THR 100 HA 0.01 0.06 0.38 -0.75 4.39 4.10 3mcbB1 THR 100 HB 0.01 -0.05 0.06 -0.04 4.32 4.30 3mcbB1 THR 100 HG23 -0.00 0.02 -0.20 -0.04 1.22 1.00 3mcbB1 GLU 101 H -0.01 0.26 -0.15 -0.55 8.60 8.16 3mcbB1 GLU 101 HA -0.01 0.06 0.44 -0.75 4.29 4.03 3mcbB1 GLU 101 HB2 -0.03 0.06 0.01 -0.04 2.09 2.09 3mcbB1 GLU 101 HB3 -0.03 0.02 0.10 -0.04 1.99 2.04 3mcbB1 GLU 101 HG2 -0.02 0.04 0.08 -0.04 2.34 2.40 3mcbB1 GLU 101 HG3 -0.01 -0.10 0.14 -0.04 2.34 2.33 3mcbB1 MET 102 H -0.00 0.35 -0.57 -0.55 8.47 7.70 3mcbB1 MET 102 HA -0.03 0.19 0.66 -0.75 4.52 4.59 3mcbB1 MET 102 HB2 0.03 0.06 -0.02 -0.04 2.15 2.18 3mcbB1 MET 102 HB3 -0.01 -0.07 0.06 -0.04 2.03 1.96 3mcbB1 MET 102 HG2 -0.09 0.03 -0.21 -0.04 2.63 2.32 3mcbB1 MET 102 HG3 -0.04 0.07 -0.18 -0.04 2.56 2.37 3mcbB1 MET 102 HE3 -0.11 -0.00 -0.10 -0.04 2.10 1.85 3mcbB1 LEU 103 H 0.01 0.35 -0.23 -0.55 8.37 7.95 3mcbB1 LEU 103 HA 0.02 -0.10 0.55 -0.75 4.35 4.06 3mcbB1 LEU 103 HB2 0.01 0.14 0.09 -0.04 1.64 1.84 3mcbB1 LEU 103 HB3 0.01 -0.02 0.08 -0.04 1.64 1.66 3mcbB1 LEU 103 HG 0.02 0.13 -0.03 -0.04 1.64 1.72 3mcbB1 LEU 103 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 3mcbB1 LEU 103 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 3mcbB1 PRO 104 HA 0.01 0.04 0.40 -0.51 4.44 4.38 3mcbB1 PRO 104 HB2 0.01 0.04 -0.03 -0.04 2.28 2.25 3mcbB1 PRO 104 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 3mcbB1 PRO 104 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 3mcbB1 PRO 104 HG3 0.00 0.05 0.05 -0.04 2.03 2.09 3mcbB1 PRO 104 HD2 0.00 0.03 0.23 -0.04 3.68 3.90 3mcbB1 PRO 104 HD3 0.00 0.22 0.44 -0.04 3.65 4.27 3mcbB1 SER 105 H 0.01 0.30 -0.12 -0.55 8.46 8.10 3mcbB1 SER 105 HA 0.02 0.04 0.15 -0.75 4.49 3.94 3mcbB1 SER 105 HB2 0.02 -0.00 0.07 -0.04 3.95 4.00 3mcbB1 SER 105 HB3 0.01 0.01 0.07 -0.04 3.93 3.98 3mcbB1 ILE 106 H 0.04 0.39 -0.24 -0.55 8.25 7.89 3mcbB1 ILE 106 HA 0.09 0.09 0.44 -0.75 4.18 4.04 3mcbB1 ILE 106 HB 0.07 0.15 0.00 -0.04 1.89 2.08 3mcbB1 ILE 106 HG12 0.26 -0.03 -0.09 -0.04 1.49 1.59 3mcbB1 ILE 106 HG13 0.41 -0.05 -0.04 -0.04 1.21 1.49 3mcbB1 ILE 106 HG23 0.10 -0.02 -0.31 -0.04 0.93 0.66 3mcbB1 ILE 106 HD13 0.17 0.01 -0.04 -0.04 0.88 0.97 3mcbB1 LEU 107 H 0.03 0.55 -0.26 -0.55 8.37 8.13 3mcbB1 LEU 107 HA -0.01 -0.02 0.27 -0.75 4.35 3.84 3mcbB1 LEU 107 HB2 0.00 0.13 0.11 -0.04 1.64 1.84 3mcbB1 LEU 107 HB3 -0.01 -0.02 0.00 -0.04 1.64 1.57 3mcbB1 LEU 107 HG 0.01 0.01 0.11 -0.04 1.64 1.73 3mcbB1 LEU 107 HD13 -0.00 -0.01 0.04 -0.04 0.93 0.92 3mcbB1 LEU 107 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.83 3mcbB1 ASN 108 H 0.02 0.28 -0.33 -0.55 8.53 7.95 3mcbB1 ASN 108 HA -0.01 0.12 0.44 -0.75 4.76 4.55 3mcbB1 ASN 108 HB2 0.01 -0.00 0.13 -0.04 2.88 2.98 3mcbB1 ASN 108 HB3 0.01 -0.05 0.06 -0.04 2.79 2.77 3mcbB1 ASN 108 HD21 0.03 -0.01 -0.02 -0.04 7.03 6.98 3mcbB1 ASN 108 HD22 0.02 -0.04 0.00 -0.04 7.74 7.68 3mcbB1 GLN 109 H 0.02 0.46 -0.42 -0.55 8.47 7.98 3mcbB1 GLN 109 HA 0.01 0.20 0.92 -0.75 4.36 4.73 3mcbB1 GLN 109 HB2 0.23 0.04 0.03 -0.04 2.15 2.41 3mcbB1 GLN 109 HB3 0.17 -0.05 0.11 -0.04 2.02 2.21 3mcbB1 GLN 109 HG2 0.07 0.05 -0.13 -0.04 2.40 2.34 3mcbB1 GLN 109 HG3 0.09 -0.02 -0.15 -0.04 2.39 2.27 3mcbB1 GLN 109 HE21 0.10 -0.04 -0.09 -0.04 6.97 6.90 3mcbB1 GLN 109 HE22 0.08 0.03 -0.08 -0.04 7.69 7.68 3mcbB1 LEU 110 H -0.10 0.26 -0.18 -0.55 8.37 7.81 3mcbB1 LEU 110 HA -0.35 0.15 0.55 -0.75 4.35 3.94 3mcbB1 LEU 110 HB2 -0.12 0.09 0.10 -0.04 1.64 1.66 3mcbB1 LEU 110 HB3 -0.21 -0.03 0.04 -0.04 1.64 1.39 3mcbB1 LEU 110 HG -0.14 0.11 -0.05 -0.04 1.64 1.51 3mcbB1 LEU 110 HD13 -0.09 -0.02 -0.08 -0.04 0.93 0.71 3mcbB1 LEU 110 HD23 -0.81 -0.01 -0.23 -0.04 0.89 -0.21