============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 51 1.000 51.592 53.436 -5.224 -99.200 -91.000 TYR 62 0.840 63.250 56.954 -12.355 -99.200 -91.000 TRP 63 1.040 58.742 66.390 -11.924 -99.200 -91.000 TRP6 63 1.020 58.182 67.834 -10.140 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n7sA1 GLY 27 HA2 -0.00 -0.07 0.23 -0.51 4.01 3.66 1n7sA1 GLY 27 HA3 -0.00 -0.08 0.14 -0.51 4.01 3.56 1n7sA1 SER 28 H -0.00 0.05 0.10 -0.55 8.46 8.06 1n7sA1 SER 28 HA -0.00 0.28 0.85 -0.75 4.49 4.87 1n7sA1 SER 28 HB2 -0.00 0.06 0.05 -0.04 3.95 4.02 1n7sA1 SER 28 HB3 -0.00 0.09 0.06 -0.04 3.93 4.04 1n7sA1 ASN 29 H -0.00 0.14 0.15 -0.55 8.53 8.28 1n7sA1 ASN 29 HA -0.00 0.11 0.38 -0.75 4.76 4.49 1n7sA1 ASN 29 HB2 -0.00 0.05 0.16 -0.04 2.88 3.05 1n7sA1 ASN 29 HB3 -0.00 -0.05 0.14 -0.04 2.79 2.84 1n7sA1 ASN 29 HD21 -0.00 0.04 0.01 -0.04 7.03 7.04 1n7sA1 ASN 29 HD22 -0.00 0.01 0.04 -0.04 7.74 7.75 1n7sA1 ARG 30 H -0.00 0.05 -0.17 -0.55 8.46 7.79 1n7sA1 ARG 30 HA -0.00 0.08 0.37 -0.75 4.34 4.04 1n7sA1 ARG 30 HB2 -0.00 0.01 0.07 -0.04 1.90 1.94 1n7sA1 ARG 30 HB3 -0.00 -0.02 0.01 -0.04 1.80 1.75 1n7sA1 ARG 30 HG2 -0.00 0.05 -0.04 -0.04 1.67 1.64 1n7sA1 ARG 30 HG3 -0.00 0.01 -0.20 -0.04 1.67 1.44 1n7sA1 ARG 30 HD2 -0.00 -0.04 0.04 -0.04 3.22 3.18 1n7sA1 ARG 30 HD3 -0.00 0.01 0.00 -0.04 3.22 3.19 1n7sA1 ARG 31 H -0.00 0.10 -0.37 -0.55 8.46 7.64 1n7sA1 ARG 31 HA -0.00 0.00 0.33 -0.75 4.34 3.91 1n7sA1 ARG 31 HB2 -0.00 0.06 0.09 -0.04 1.90 2.01 1n7sA1 ARG 31 HB3 -0.00 0.18 0.09 -0.04 1.80 2.03 1n7sA1 ARG 31 HG2 -0.00 0.06 0.02 -0.04 1.67 1.70 1n7sA1 ARG 31 HG3 -0.00 -0.05 -0.29 -0.04 1.67 1.29 1n7sA1 ARG 31 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 1n7sA1 ARG 31 HD3 -0.00 -0.09 0.09 -0.04 3.22 3.18 1n7sA1 LEU 32 H -0.00 0.53 -0.31 -0.55 8.37 8.05 1n7sA1 LEU 32 HA -0.00 0.03 0.44 -0.75 4.35 4.07 1n7sA1 LEU 32 HB2 -0.00 0.10 0.16 -0.04 1.64 1.86 1n7sA1 LEU 32 HB3 -0.00 -0.04 -0.01 -0.04 1.64 1.55 1n7sA1 LEU 32 HG -0.00 0.11 0.02 -0.04 1.64 1.72 1n7sA1 LEU 32 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.82 1n7sA1 LEU 32 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 1n7sA1 GLN 33 H -0.00 0.54 0.06 -0.55 8.47 8.53 1n7sA1 GLN 33 HA -0.00 0.02 0.45 -0.75 4.36 4.07 1n7sA1 GLN 33 HB2 -0.00 0.07 0.17 -0.04 2.15 2.35 1n7sA1 GLN 33 HB3 -0.00 -0.03 0.05 -0.04 2.02 2.00 1n7sA1 GLN 33 HG2 -0.00 -0.03 0.06 -0.04 2.40 2.39 1n7sA1 GLN 33 HG3 -0.00 0.14 0.12 -0.04 2.39 2.61 1n7sA1 GLN 33 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1n7sA1 GLN 33 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 1n7sA1 GLN 34 H -0.00 0.61 -0.12 -0.55 8.47 8.41 1n7sA1 GLN 34 HA -0.00 0.02 0.42 -0.75 4.36 4.04 1n7sA1 GLN 34 HB2 -0.00 0.03 0.07 -0.04 2.15 2.20 1n7sA1 GLN 34 HB3 -0.00 0.10 0.09 -0.04 2.02 2.17 1n7sA1 GLN 34 HG2 -0.00 0.00 -0.03 -0.04 2.40 2.33 1n7sA1 GLN 34 HG3 -0.00 -0.04 -0.07 -0.04 2.39 2.25 1n7sA1 GLN 34 HE21 -0.00 0.01 0.00 -0.04 6.97 6.94 1n7sA1 GLN 34 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.64 1n7sA1 THR 35 H -0.00 0.63 -0.08 -0.55 8.28 8.28 1n7sA1 THR 35 HA -0.00 0.00 0.47 -0.75 4.39 4.11 1n7sA1 THR 35 HB -0.00 0.08 0.16 -0.04 4.32 4.52 1n7sA1 THR 35 HG23 -0.00 -0.03 -0.00 -0.04 1.22 1.15 1n7sA1 GLN 36 H -0.00 0.64 -0.10 -0.55 8.47 8.47 1n7sA1 GLN 36 HA -0.00 0.00 0.48 -0.75 4.36 4.09 1n7sA1 GLN 36 HB2 -0.00 0.05 0.14 -0.04 2.15 2.30 1n7sA1 GLN 36 HB3 -0.00 0.12 0.19 -0.04 2.02 2.29 1n7sA1 GLN 36 HG2 -0.00 -0.01 0.00 -0.04 2.40 2.36 1n7sA1 GLN 36 HG3 -0.00 -0.03 -0.15 -0.04 2.39 2.17 1n7sA1 GLN 36 HE21 -0.00 0.01 0.03 -0.04 6.97 6.97 1n7sA1 GLN 36 HE22 -0.00 -0.06 0.06 -0.04 7.69 7.65 1n7sA1 ALA 37 H -0.00 0.54 -0.19 -0.55 8.40 8.20 1n7sA1 ALA 37 HA -0.00 -0.01 0.43 -0.75 4.34 4.00 1n7sA1 ALA 37 HB3 -0.00 0.04 0.12 -0.04 1.41 1.53 1n7sA1 GLN 38 H -0.00 0.46 -0.18 -0.55 8.47 8.20 1n7sA1 GLN 38 HA -0.00 0.01 0.47 -0.75 4.36 4.08 1n7sA1 GLN 38 HB2 -0.00 0.14 0.22 -0.04 2.15 2.47 1n7sA1 GLN 38 HB3 -0.00 -0.06 0.04 -0.04 2.02 1.96 1n7sA1 GLN 38 HG2 -0.00 -0.06 0.05 -0.04 2.40 2.35 1n7sA1 GLN 38 HG3 -0.00 0.34 0.10 -0.04 2.39 2.79 1n7sA1 GLN 38 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1n7sA1 GLN 38 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.63 1n7sA1 VAL 39 H -0.00 0.62 -0.06 -0.55 8.24 8.25 1n7sA1 VAL 39 HA -0.00 -0.01 0.45 -0.75 4.13 3.81 1n7sA1 VAL 39 HB -0.00 0.13 0.21 -0.04 2.12 2.42 1n7sA1 VAL 39 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.84 1n7sA1 VAL 39 HG23 -0.00 0.05 0.08 -0.04 0.95 1.04 1n7sA1 ASP 40 H -0.00 0.65 -0.08 -0.55 8.40 8.42 1n7sA1 ASP 40 HA -0.00 -0.01 0.40 -0.75 4.63 4.26 1n7sA1 ASP 40 HB2 -0.00 0.12 0.16 -0.04 2.71 2.95 1n7sA1 ASP 40 HB3 -0.00 -0.06 0.04 -0.04 2.70 2.65 1n7sA1 GLU 41 H -0.00 0.50 -0.29 -0.55 8.60 8.26 1n7sA1 GLU 41 HA -0.00 0.01 0.48 -0.75 4.29 4.02 1n7sA1 GLU 41 HB2 -0.00 0.06 0.16 -0.04 2.09 2.26 1n7sA1 GLU 41 HB3 -0.00 0.17 0.20 -0.04 1.99 2.32 1n7sA1 GLU 41 HG2 -0.00 -0.04 -0.15 -0.04 2.34 2.12 1n7sA1 GLU 41 HG3 -0.00 -0.05 0.08 -0.04 2.34 2.33 1n7sA1 VAL 42 H -0.00 0.50 -0.03 -0.55 8.24 8.16 1n7sA1 VAL 42 HA -0.00 0.01 0.49 -0.75 4.13 3.87 1n7sA1 VAL 42 HB -0.00 0.09 0.14 -0.04 2.12 2.30 1n7sA1 VAL 42 HG13 -0.00 -0.02 0.01 -0.04 0.97 0.92 1n7sA1 VAL 42 HG23 -0.00 0.08 0.07 -0.04 0.95 1.06 1n7sA1 VAL 43 H -0.00 0.66 -0.11 -0.55 8.24 8.24 1n7sA1 VAL 43 HA -0.00 -0.01 0.42 -0.75 4.13 3.79 1n7sA1 VAL 43 HB -0.00 0.14 0.18 -0.04 2.12 2.40 1n7sA1 VAL 43 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 1n7sA1 VAL 43 HG23 -0.00 0.03 0.02 -0.04 0.95 0.97 1n7sA1 ASP 44 H -0.00 0.53 -0.20 -0.55 8.40 8.18 1n7sA1 ASP 44 HA -0.00 -0.01 0.42 -0.75 4.63 4.29 1n7sA1 ASP 44 HB2 -0.00 0.20 0.24 -0.04 2.71 3.11 1n7sA1 ASP 44 HB3 -0.00 -0.07 0.03 -0.04 2.70 2.63 1n7sA1 ILE 45 H -0.00 0.52 -0.08 -0.55 8.25 8.14 1n7sA1 ILE 45 HA -0.00 0.01 0.47 -0.75 4.18 3.90 1n7sA1 ILE 45 HB -0.00 0.09 0.21 -0.04 1.89 2.15 1n7sA1 ILE 45 HG12 -0.00 -0.05 0.06 -0.04 1.49 1.46 1n7sA1 ILE 45 HG13 -0.00 0.19 0.15 -0.04 1.21 1.51 1n7sA1 ILE 45 HG23 -0.00 -0.02 -0.06 -0.04 0.93 0.81 1n7sA1 ILE 45 HD13 -0.00 -0.03 -0.02 -0.04 0.88 0.79 1n7sA1 MET 46 H -0.00 0.76 -0.04 -0.55 8.47 8.64 1n7sA1 MET 46 HA -0.00 -0.02 0.46 -0.75 4.52 4.20 1n7sA1 MET 46 HB2 -0.00 0.13 0.16 -0.04 2.15 2.40 1n7sA1 MET 46 HB3 -0.00 -0.06 0.04 -0.04 2.03 1.97 1n7sA1 MET 46 HG2 -0.00 0.09 0.08 -0.04 2.63 2.76 1n7sA1 MET 46 HG3 -0.00 -0.02 0.01 -0.04 2.56 2.50 1n7sA1 MET 46 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 1n7sA1 ARG 47 H -0.00 0.56 -0.23 -0.55 8.46 8.23 1n7sA1 ARG 47 HA -0.00 0.01 0.47 -0.75 4.34 4.06 1n7sA1 ARG 47 HB2 -0.00 0.11 0.15 -0.04 1.90 2.11 1n7sA1 ARG 47 HB3 -0.00 0.10 0.16 -0.04 1.80 2.02 1n7sA1 ARG 47 HG2 -0.00 -0.04 -0.08 -0.04 1.67 1.51 1n7sA1 ARG 47 HG3 -0.00 -0.03 0.06 -0.04 1.67 1.66 1n7sA1 ARG 47 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.18 1n7sA1 ARG 47 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.15 1n7sA1 VAL 48 H -0.00 0.47 -0.10 -0.55 8.24 8.05 1n7sA1 VAL 48 HA -0.00 0.01 0.46 -0.75 4.13 3.85 1n7sA1 VAL 48 HB -0.00 0.18 0.22 -0.04 2.12 2.48 1n7sA1 VAL 48 HG13 -0.00 -0.02 -0.05 -0.04 0.97 0.86 1n7sA1 VAL 48 HG23 -0.00 0.04 0.10 -0.04 0.95 1.04 1n7sA1 ASN 49 H -0.00 0.57 -0.06 -0.55 8.53 8.49 1n7sA1 ASN 49 HA -0.00 -0.01 0.42 -0.75 4.76 4.42 1n7sA1 ASN 49 HB2 -0.00 0.09 0.20 -0.04 2.88 3.12 1n7sA1 ASN 49 HB3 -0.00 -0.05 -0.01 -0.04 2.79 2.69 1n7sA1 ASN 49 HD21 -0.00 -0.03 -0.05 -0.04 7.03 6.91 1n7sA1 ASN 49 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.65 1n7sA1 VAL 50 H -0.00 0.67 -0.16 -0.55 8.24 8.20 1n7sA1 VAL 50 HA -0.00 -0.01 0.44 -0.75 4.13 3.81 1n7sA1 VAL 50 HB -0.00 0.14 0.19 -0.04 2.12 2.41 1n7sA1 VAL 50 HG13 -0.00 -0.02 -0.06 -0.04 0.97 0.84 1n7sA1 VAL 50 HG23 -0.00 0.07 0.08 -0.04 0.95 1.06 1n7sA1 ASP 51 H -0.00 0.49 -0.17 -0.55 8.40 8.17 1n7sA1 ASP 51 HA -0.00 0.01 0.49 -0.75 4.63 4.38 1n7sA1 ASP 51 HB2 -0.00 0.17 0.22 -0.04 2.71 3.05 1n7sA1 ASP 51 HB3 -0.00 -0.06 0.06 -0.04 2.70 2.66 1n7sA1 LYS 52 H -0.00 0.55 -0.11 -0.55 8.42 8.31 1n7sA1 LYS 52 HA -0.00 0.01 0.47 -0.75 4.32 4.05 1n7sA1 LYS 52 HB2 -0.00 0.14 0.20 -0.04 1.87 2.18 1n7sA1 LYS 52 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.74 1n7sA1 LYS 52 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.42 1n7sA1 LYS 52 HG3 -0.00 0.13 0.07 -0.04 1.46 1.62 1n7sA1 LYS 52 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.58 1n7sA1 LYS 52 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 1n7sA1 LYS 52 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1n7sA1 LYS 52 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 1n7sA1 VAL 53 H -0.00 0.57 -0.17 -0.55 8.24 8.09 1n7sA1 VAL 53 HA -0.00 0.02 0.56 -0.75 4.13 3.95 1n7sA1 VAL 53 HB -0.00 0.14 0.15 -0.04 2.12 2.37 1n7sA1 VAL 53 HG13 -0.00 0.07 -0.05 -0.04 0.97 0.94 1n7sA1 VAL 53 HG23 -0.00 -0.02 0.06 -0.04 0.95 0.95 1n7sA1 LEU 54 H -0.00 0.50 -0.19 -0.55 8.37 8.12 1n7sA1 LEU 54 HA -0.00 0.03 0.56 -0.75 4.35 4.18 1n7sA1 LEU 54 HB2 -0.00 0.15 0.22 -0.04 1.64 1.97 1n7sA1 LEU 54 HB3 -0.00 -0.06 0.08 -0.04 1.64 1.61 1n7sA1 LEU 54 HG -0.00 0.22 0.09 -0.04 1.64 1.91 1n7sA1 LEU 54 HD13 -0.00 -0.02 -0.01 -0.04 0.93 0.85 1n7sA1 LEU 54 HD23 -0.00 -0.02 0.03 -0.04 0.89 0.86 1n7sA1 GLU 55 H -0.00 0.42 -0.25 -0.55 8.60 8.22 1n7sA1 GLU 55 HA -0.00 0.03 0.51 -0.75 4.29 4.07 1n7sA1 GLU 55 HB2 -0.00 0.23 0.22 -0.04 2.09 2.51 1n7sA1 GLU 55 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.93 1n7sA1 GLU 55 HG2 -0.00 -0.06 0.05 -0.04 2.34 2.30 1n7sA1 GLU 55 HG3 -0.00 0.18 0.10 -0.04 2.34 2.58 1n7sA1 ARG 56 H -0.00 0.44 -0.11 -0.55 8.46 8.24 1n7sA1 ARG 56 HA -0.00 -0.00 0.44 -0.75 4.34 4.02 1n7sA1 ARG 56 HB2 -0.00 0.09 0.18 -0.04 1.90 2.13 1n7sA1 ARG 56 HB3 -0.00 0.18 0.19 -0.04 1.80 2.13 1n7sA1 ARG 56 HG2 -0.00 -0.04 -0.07 -0.04 1.67 1.52 1n7sA1 ARG 56 HG3 -0.00 -0.04 0.07 -0.04 1.67 1.66 1n7sA1 ARG 56 HD2 -0.00 0.01 0.02 -0.04 3.22 3.21 1n7sA1 ARG 56 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 1n7sA1 ASP 57 H -0.00 0.44 -0.39 -0.55 8.40 7.90 1n7sA1 ASP 57 HA -0.00 -0.01 0.39 -0.75 4.63 4.25 1n7sA1 ASP 57 HB2 -0.00 0.14 0.22 -0.04 2.71 3.03 1n7sA1 ASP 57 HB3 -0.00 0.15 0.15 -0.04 2.70 2.96 1n7sA1 GLN 58 H -0.00 0.43 -0.17 -0.55 8.47 8.18 1n7sA1 GLN 58 HA -0.00 0.01 0.42 -0.75 4.36 4.04 1n7sA1 GLN 58 HB2 -0.00 0.10 0.16 -0.04 2.15 2.37 1n7sA1 GLN 58 HB3 -0.00 -0.05 0.07 -0.04 2.02 1.99 1n7sA1 GLN 58 HG2 -0.00 -0.06 0.07 -0.04 2.40 2.37 1n7sA1 GLN 58 HG3 -0.00 0.34 0.20 -0.04 2.39 2.89 1n7sA1 GLN 58 HE21 -0.00 -0.03 -0.00 -0.04 6.97 6.90 1n7sA1 GLN 58 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.65 1n7sA1 LYS 59 H -0.00 0.54 -0.10 -0.55 8.42 8.30 1n7sA1 LYS 59 HA -0.00 0.01 0.46 -0.75 4.32 4.04 1n7sA1 LYS 59 HB2 -0.00 0.09 0.19 -0.04 1.87 2.11 1n7sA1 LYS 59 HB3 -0.00 -0.06 0.04 -0.04 1.79 1.73 1n7sA1 LYS 59 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.41 1n7sA1 LYS 59 HG3 -0.00 0.26 0.10 -0.04 1.46 1.77 1n7sA1 LYS 59 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.64 1n7sA1 LYS 59 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 1n7sA1 LYS 59 HE2 -0.00 0.01 -0.08 -0.04 2.99 2.88 1n7sA1 LYS 59 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1n7sA1 LEU 60 H -0.00 0.77 -0.03 -0.55 8.37 8.56 1n7sA1 LEU 60 HA -0.00 -0.02 0.45 -0.75 4.35 4.02 1n7sA1 LEU 60 HB2 -0.00 0.13 0.15 -0.04 1.64 1.87 1n7sA1 LEU 60 HB3 -0.00 -0.06 0.03 -0.04 1.64 1.57 1n7sA1 LEU 60 HG -0.00 0.10 0.10 -0.04 1.64 1.79 1n7sA1 LEU 60 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 1n7sA1 LEU 60 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1n7sA1 SER 61 H -0.00 0.61 -0.16 -0.55 8.46 8.36 1n7sA1 SER 61 HA -0.00 0.01 0.47 -0.75 4.49 4.22 1n7sA1 SER 61 HB2 -0.00 0.11 0.16 -0.04 3.95 4.17 1n7sA1 SER 61 HB3 -0.00 0.08 0.15 -0.04 3.93 4.12 1n7sA1 GLU 62 H -0.00 0.50 -0.15 -0.55 8.60 8.40 1n7sA1 GLU 62 HA -0.00 0.01 0.51 -0.75 4.29 4.06 1n7sA1 GLU 62 HB2 -0.00 0.02 0.16 -0.04 2.09 2.23 1n7sA1 GLU 62 HB3 -0.00 0.18 0.24 -0.04 1.99 2.36 1n7sA1 GLU 62 HG2 -0.00 -0.00 0.01 -0.04 2.34 2.31 1n7sA1 GLU 62 HG3 -0.00 -0.03 -0.23 -0.04 2.34 2.03 1n7sA1 LEU 63 H -0.00 0.63 -0.01 -0.55 8.37 8.45 1n7sA1 LEU 63 HA -0.00 -0.01 0.47 -0.75 4.35 4.05 1n7sA1 LEU 63 HB2 -0.00 0.05 0.12 -0.04 1.64 1.76 1n7sA1 LEU 63 HB3 -0.00 0.08 0.15 -0.04 1.64 1.83 1n7sA1 LEU 63 HG -0.00 -0.02 -0.10 -0.04 1.64 1.48 1n7sA1 LEU 63 HD13 -0.00 -0.02 0.06 -0.04 0.93 0.92 1n7sA1 LEU 63 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 1n7sA1 ASP 64 H -0.00 0.61 -0.25 -0.55 8.40 8.22 1n7sA1 ASP 64 HA 0.00 -0.02 0.44 -0.75 4.63 4.29 1n7sA1 ASP 64 HB2 0.00 0.10 0.17 -0.04 2.71 2.94 1n7sA1 ASP 64 HB3 0.00 0.19 0.23 -0.04 2.70 3.08 1n7sA1 ASP 65 H -0.00 0.47 -0.13 -0.55 8.40 8.19 1n7sA1 ASP 65 HA 0.00 0.02 0.46 -0.75 4.63 4.36 1n7sA1 ASP 65 HB2 -0.00 0.13 0.22 -0.04 2.71 3.02 1n7sA1 ASP 65 HB3 0.00 -0.06 0.03 -0.04 2.70 2.63 1n7sA1 ARG 66 H -0.00 0.66 -0.01 -0.55 8.46 8.55 1n7sA1 ARG 66 HA -0.00 -0.00 0.44 -0.75 4.34 4.02 1n7sA1 ARG 66 HB2 -0.00 0.06 0.19 -0.04 1.90 2.10 1n7sA1 ARG 66 HB3 -0.00 -0.05 0.00 -0.04 1.80 1.70 1n7sA1 ARG 66 HG2 -0.00 -0.05 0.05 -0.04 1.67 1.62 1n7sA1 ARG 66 HG3 -0.00 0.19 0.08 -0.04 1.67 1.89 1n7sA1 ARG 66 HD2 -0.00 -0.01 -0.06 -0.04 3.22 3.11 1n7sA1 ARG 66 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1n7sA1 ALA 67 H 0.00 0.83 -0.08 -0.55 8.40 8.61 1n7sA1 ALA 67 HA 0.00 -0.01 0.51 -0.75 4.34 4.09 1n7sA1 ALA 67 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1n7sA1 ASP 68 H 0.00 0.49 -0.19 -0.55 8.40 8.16 1n7sA1 ASP 68 HA 0.00 0.01 0.52 -0.75 4.63 4.41 1n7sA1 ASP 68 HB2 0.00 0.18 0.20 -0.04 2.71 3.05 1n7sA1 ASP 68 HB3 0.00 0.06 0.12 -0.04 2.70 2.84 1n7sA1 ALA 69 H 0.00 0.53 -0.09 -0.55 8.40 8.29 1n7sA1 ALA 69 HA 0.01 0.02 0.46 -0.75 4.34 4.07 1n7sA1 ALA 69 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 1n7sA1 LEU 70 H 0.00 0.49 -0.25 -0.55 8.37 8.07 1n7sA1 LEU 70 HA 0.00 0.00 0.43 -0.75 4.35 4.03 1n7sA1 LEU 70 HB2 0.00 0.10 0.15 -0.04 1.64 1.85 1n7sA1 LEU 70 HB3 0.00 0.13 0.22 -0.04 1.64 1.96 1n7sA1 LEU 70 HG 0.01 -0.05 -0.13 -0.04 1.64 1.43 1n7sA1 LEU 70 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 1n7sA1 LEU 70 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.85 1n7sA1 GLN 71 H 0.01 0.58 -0.05 -0.55 8.47 8.46 1n7sA1 GLN 71 HA 0.02 0.01 0.45 -0.75 4.36 4.08 1n7sA1 GLN 71 HB2 0.01 -0.05 0.09 -0.04 2.15 2.16 1n7sA1 GLN 71 HB3 0.01 0.03 0.14 -0.04 2.02 2.16 1n7sA1 GLN 71 HG2 0.01 -0.05 0.08 -0.04 2.40 2.40 1n7sA1 GLN 71 HG3 0.01 0.25 0.26 -0.04 2.39 2.86 1n7sA1 GLN 71 HE21 0.01 -0.07 -0.02 -0.04 6.97 6.85 1n7sA1 GLN 71 HE22 0.01 0.19 0.12 -0.04 7.69 7.96 1n7sA1 ALA 72 H 0.01 0.44 -0.30 -0.55 8.40 8.00 1n7sA1 ALA 72 HA 0.02 0.01 0.44 -0.75 4.34 4.06 1n7sA1 ALA 72 HB3 0.01 0.04 0.13 -0.04 1.41 1.54 1n7sA1 GLY 73 H 0.02 0.60 -0.09 -0.55 8.43 8.41 1n7sA1 GLY 73 HA2 0.03 0.01 0.48 -0.51 4.01 4.02 1n7sA1 GLY 73 HA3 0.02 0.08 0.35 -0.51 4.01 3.95 1n7sA1 ALA 74 H 0.04 0.61 -0.14 -0.55 8.40 8.36 1n7sA1 ALA 74 HA 0.13 -0.01 0.45 -0.75 4.34 4.16 1n7sA1 ALA 74 HB3 0.05 0.03 0.12 -0.04 1.41 1.58 1n7sA1 SER 75 H 0.04 0.56 -0.17 -0.55 8.46 8.34 1n7sA1 SER 75 HA 0.02 -0.01 0.45 -0.75 4.49 4.20 1n7sA1 SER 75 HB2 0.02 0.06 0.16 -0.04 3.95 4.15 1n7sA1 SER 75 HB3 0.02 0.14 0.17 -0.04 3.93 4.22 1n7sA1 GLN 76 H 0.05 0.44 -0.21 -0.55 8.47 8.21 1n7sA1 GLN 76 HA 0.03 0.02 0.46 -0.75 4.36 4.12 1n7sA1 GLN 76 HB2 0.07 0.15 0.20 -0.04 2.15 2.52 1n7sA1 GLN 76 HB3 0.06 -0.06 0.03 -0.04 2.02 2.01 1n7sA1 GLN 76 HG2 0.03 0.20 0.11 -0.04 2.40 2.70 1n7sA1 GLN 76 HG3 0.03 -0.03 0.04 -0.04 2.39 2.39 1n7sA1 GLN 76 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.92 1n7sA1 GLN 76 HE22 0.02 0.05 -0.00 -0.04 7.69 7.71 1n7sA1 PHE 77 H 0.19 0.55 -0.08 -0.55 8.34 8.45 1n7sA1 PHE 77 HA -0.00 -0.00 0.48 -0.75 4.62 4.34 1n7sA1 PHE 77 HB2 -0.00 0.03 0.14 -0.04 3.15 3.27 1n7sA1 PHE 77 HB3 -0.01 0.11 0.19 -0.04 3.06 3.31 1n7sA1 PHE 77 HD2 -0.01 0.01 0.03 -0.04 7.28 7.27 1n7sA1 PHE 77 HE2 -0.01 0.00 -0.01 -0.04 7.38 7.32 1n7sA1 PHE 77 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 1n7sA1 GLU 78 H 0.02 0.70 -0.09 -0.55 8.60 8.68 1n7sA1 GLU 78 HA -0.29 -0.02 0.41 -0.75 4.29 3.64 1n7sA1 GLU 78 HB2 -0.04 0.05 0.13 -0.04 2.09 2.19 1n7sA1 GLU 78 HB3 -0.03 0.14 0.19 -0.04 1.99 2.24 1n7sA1 GLU 78 HG2 -0.07 -0.03 -0.16 -0.04 2.34 2.04 1n7sA1 GLU 78 HG3 -0.09 -0.04 0.05 -0.04 2.34 2.22 1n7sA1 THR 79 H -0.04 0.52 -0.20 -0.55 8.28 8.01 1n7sA1 THR 79 HA -0.05 0.01 0.47 -0.75 4.39 4.07 1n7sA1 THR 79 HB -0.00 0.14 0.20 -0.04 4.32 4.61 1n7sA1 THR 79 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.09 1n7sA1 SER 80 H -0.03 0.54 -0.06 -0.55 8.46 8.36 1n7sA1 SER 80 HA -0.00 0.01 0.46 -0.75 4.49 4.20 1n7sA1 SER 80 HB2 0.05 0.10 0.20 -0.04 3.95 4.26 1n7sA1 SER 80 HB3 0.06 -0.05 0.03 -0.04 3.93 3.93 1n7sA1 ALA 81 H -0.32 0.77 -0.07 -0.55 8.40 8.23 1n7sA1 ALA 81 HA -0.15 -0.01 0.47 -0.75 4.34 3.90 1n7sA1 ALA 81 HB3 -0.50 0.02 0.10 -0.04 1.41 0.99 1n7sA1 ALA 82 H -0.12 0.57 -0.19 -0.55 8.40 8.11 1n7sA1 ALA 82 HA -0.06 -0.01 0.46 -0.75 4.34 3.97 1n7sA1 ALA 82 HB3 -0.05 0.04 0.14 -0.04 1.41 1.50 1n7sA1 LYS 83 H -0.03 0.54 -0.14 -0.55 8.42 8.24 1n7sA1 LYS 83 HA 0.00 0.01 0.49 -0.75 4.32 4.06 1n7sA1 LYS 83 HB2 0.01 0.14 0.19 -0.04 1.87 2.17 1n7sA1 LYS 83 HB3 0.01 -0.05 0.04 -0.04 1.79 1.74 1n7sA1 LYS 83 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.40 1n7sA1 LYS 83 HG3 -0.01 0.22 0.09 -0.04 1.46 1.72 1n7sA1 LYS 83 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1n7sA1 LYS 83 HD3 0.00 -0.03 0.01 -0.04 1.68 1.63 1n7sA1 LYS 83 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.93 1n7sA1 LYS 83 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 1n7sA1 LEU 84 H 0.01 0.51 -0.16 -0.55 8.37 8.19 1n7sA1 LEU 84 HA 0.18 0.02 0.45 -0.75 4.35 4.24 1n7sA1 LEU 84 HB2 0.03 0.15 0.21 -0.04 1.64 1.98 1n7sA1 LEU 84 HB3 0.15 -0.05 0.01 -0.04 1.64 1.70 1n7sA1 LEU 84 HG 0.06 0.18 0.05 -0.04 1.64 1.89 1n7sA1 LEU 84 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.90 1n7sA1 LEU 84 HD23 0.19 -0.02 0.01 -0.04 0.89 1.02 1n7sA1 LYS 85 H 0.01 0.58 -0.11 -0.55 8.42 8.34 1n7sA1 LYS 85 HA 0.09 -0.01 0.43 -0.75 4.32 4.08 1n7sA1 LYS 85 HB2 -0.10 -0.00 0.12 -0.04 1.87 1.85 1n7sA1 LYS 85 HB3 -0.01 0.17 0.22 -0.04 1.79 2.12 1n7sA1 LYS 85 HG2 0.22 -0.00 -0.27 -0.04 1.46 1.37 1n7sA1 LYS 85 HG3 -0.21 -0.05 0.03 -0.04 1.46 1.18 1n7sA1 LYS 85 HD2 -0.25 -0.03 -0.02 -0.04 1.69 1.35 1n7sA1 LYS 85 HD3 -0.24 -0.01 0.01 -0.04 1.68 1.40 1n7sA1 LYS 85 HE2 -0.01 0.09 0.07 -0.04 2.99 3.10 1n7sA1 LYS 85 HE3 0.10 -0.01 -0.03 -0.04 2.99 3.01 1n7sA1 ARG 86 H 0.05 0.59 -0.11 -0.55 8.46 8.43 1n7sA1 ARG 86 HA 0.11 -0.01 0.40 -0.75 4.34 4.08 1n7sA1 ARG 86 HB2 0.02 0.08 0.18 -0.04 1.90 2.14 1n7sA1 ARG 86 HB3 0.02 -0.04 0.04 -0.04 1.80 1.77 1n7sA1 ARG 86 HG2 0.07 -0.06 0.04 -0.04 1.67 1.69 1n7sA1 ARG 86 HG3 0.04 0.15 0.07 -0.04 1.67 1.89 1n7sA1 ARG 86 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 1n7sA1 ARG 86 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.16 1n7sA1 LYS 87 H -0.01 0.38 -0.37 -0.55 8.42 7.86 1n7sA1 LYS 87 HA -0.15 0.07 0.64 -0.75 4.32 4.13 1n7sA1 LYS 87 HB2 -0.17 -0.02 0.09 -0.04 1.87 1.72 1n7sA1 LYS 87 HB3 -0.33 0.07 0.17 -0.04 1.79 1.66 1n7sA1 LYS 87 HG2 -1.28 0.01 -0.15 -0.04 1.46 -0.01 1n7sA1 LYS 87 HG3 -0.36 -0.04 0.07 -0.04 1.46 1.09 1n7sA1 LYS 87 HD2 -0.16 -0.02 -0.00 -0.04 1.69 1.46 1n7sA1 LYS 87 HD3 -0.30 -0.00 -0.02 -0.04 1.68 1.31 1n7sA1 LYS 87 HE2 -0.23 -0.00 -0.02 -0.04 2.99 2.70 1n7sA1 LYS 87 HE3 -0.16 -0.01 0.00 -0.04 2.99 2.78 1n7sA1 TYR 88 H 0.12 0.47 0.00 -0.55 8.29 8.33 1n7sA1 TYR 88 HA 0.07 0.23 1.07 -0.75 4.56 5.18 1n7sA1 TYR 88 HB2 0.07 0.08 0.05 -0.04 3.06 3.21 1n7sA1 TYR 88 HB3 0.07 -0.06 0.09 -0.04 2.98 3.04 1n7sA1 TYR 88 HD2 0.03 0.07 0.05 -0.04 7.15 7.27 1n7sA1 TYR 88 HE2 0.02 -0.03 -0.01 -0.04 6.85 6.79 1n7sA1 TRP 89 H 0.32 0.57 0.02 -0.55 7.97 8.33 1n7sA1 TRP 89 HA 0.05 0.14 0.60 -0.75 4.62 4.66 1n7sA1 TRP 89 HB2 0.04 -0.06 0.10 -0.04 3.23 3.26 1n7sA1 TRP 89 HB3 0.02 0.13 0.11 -0.04 3.23 3.45 1n7sA1 TRP 89 HD1 0.02 0.03 0.05 -0.04 7.22 7.28 1n7sA1 TRP 89 HE1 0.01 -0.03 0.01 -0.04 10.20 10.15 1n7sA1 TRP 89 HE3 0.00 0.06 -0.03 -0.04 7.59 7.58 1n7sA1 TRP 89 HZ2 0.00 -0.02 0.00 -0.04 7.44 7.38 1n7sA1 TRP 89 HZ3 -0.00 -0.01 -0.01 -0.04 7.13 7.06 1n7sA1 TRP 89 HH2 -0.00 -0.02 -0.00 -0.04 7.19 7.12