============================================================================= 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. HIS 3 0.900 22.434 10.941 -6.595 -99.200 -91.000 TYR 9 0.840 8.089 -2.356 2.114 -99.200 -91.000 TYR 30 0.840 -10.323 -2.731 -4.705 -99.200 -91.000 PHE 53 1.000 0.775 -2.755 -1.992 -99.200 -91.000 PHE 73 1.000 -9.335 1.275 3.352 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n5hA7 GLY 26 HA2 0.03 -0.06 0.20 -0.51 4.01 3.67 1n5hA7 GLY 26 HA3 0.04 -0.05 0.13 -0.51 4.01 3.62 1n5hA7 SER 27 H 0.03 0.15 0.10 -0.55 8.46 8.19 1n5hA7 SER 27 HA 0.05 0.13 0.91 -0.75 4.49 4.83 1n5hA7 SER 27 HB2 0.01 0.01 0.12 -0.04 3.95 4.04 1n5hA7 SER 27 HB3 0.01 0.06 0.03 -0.04 3.93 3.98 1n5hA7 HIS 28 H 0.11 0.16 0.10 -0.55 8.41 8.24 1n5hA7 HIS 28 HA 0.00 0.21 0.82 -0.75 4.63 4.90 1n5hA7 HIS 28 HB2 0.00 0.01 -0.08 -0.04 3.26 3.15 1n5hA7 HIS 28 HB3 0.00 -0.02 0.11 -0.04 3.20 3.25 1n5hA7 HIS 28 HD2 0.00 -0.03 0.08 -0.04 6.97 6.98 1n5hA7 HIS 28 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 1n5hA7 MET 29 H 0.02 0.25 -0.06 -0.55 8.47 8.13 1n5hA7 MET 29 HA 0.01 0.06 0.51 -0.75 4.52 4.34 1n5hA7 MET 29 HB2 0.02 -0.05 0.06 -0.04 2.15 2.14 1n5hA7 MET 29 HB3 0.05 0.15 -0.25 -0.04 2.03 1.93 1n5hA7 MET 29 HG2 0.04 -0.14 -0.03 -0.04 2.63 2.47 1n5hA7 MET 29 HG3 0.02 0.02 -0.21 -0.04 2.56 2.35 1n5hA7 MET 29 HE3 0.02 0.00 -0.02 -0.04 2.10 2.06 1n5hA7 GLN 30 H 0.00 0.06 0.07 -0.55 8.47 8.05 1n5hA7 GLN 30 HA -0.00 -0.05 0.33 -0.75 4.36 3.89 1n5hA7 GLN 30 HB2 0.01 -0.02 -0.64 -0.04 2.15 1.46 1n5hA7 GLN 30 HB3 -0.00 0.09 0.07 -0.04 2.02 2.13 1n5hA7 GLN 30 HG2 -0.00 0.02 0.04 -0.04 2.40 2.41 1n5hA7 GLN 30 HG3 0.00 -0.05 0.10 -0.04 2.39 2.40 1n5hA7 GLN 30 HE21 0.01 -0.02 0.01 -0.04 6.97 6.92 1n5hA7 GLN 30 HE22 0.01 0.02 -0.02 -0.04 7.69 7.65 1n5hA7 ALA 31 H -0.01 0.04 0.10 -0.55 8.40 7.99 1n5hA7 ALA 31 HA -0.01 -0.08 0.34 -0.75 4.34 3.84 1n5hA7 ALA 31 HB3 -0.01 0.08 0.03 -0.04 1.41 1.47 1n5hA7 LEU 32 H -0.00 -0.02 -0.13 -0.55 8.37 7.67 1n5hA7 LEU 32 HA -0.00 0.39 0.66 -0.75 4.35 4.64 1n5hA7 LEU 32 HB2 -0.01 0.10 -0.57 -0.04 1.64 1.11 1n5hA7 LEU 32 HB3 -0.00 -0.09 0.08 -0.04 1.64 1.58 1n5hA7 LEU 32 HG -0.01 0.14 -0.05 -0.04 1.64 1.68 1n5hA7 LEU 32 HD13 -0.04 -0.00 -0.12 -0.04 0.93 0.73 1n5hA7 LEU 32 HD23 0.00 -0.03 -0.13 -0.04 0.89 0.69 1n5hA7 SER 33 H 0.01 0.39 0.10 -0.55 8.46 8.41 1n5hA7 SER 33 HA 0.05 0.15 0.49 -0.75 4.49 4.43 1n5hA7 SER 33 HB2 0.03 0.26 0.12 -0.04 3.95 4.31 1n5hA7 SER 33 HB3 0.01 -0.10 -0.20 -0.04 3.93 3.60 1n5hA7 TYR 34 H 0.17 0.21 0.16 -0.55 8.29 8.27 1n5hA7 TYR 34 HA 0.02 0.21 0.48 -0.75 4.56 4.51 1n5hA7 TYR 34 HB2 0.02 0.25 0.05 -0.04 3.06 3.34 1n5hA7 TYR 34 HB3 0.02 -0.09 0.10 -0.04 2.98 2.97 1n5hA7 TYR 34 HD2 0.03 0.04 -0.06 -0.04 7.15 7.12 1n5hA7 TYR 34 HE2 0.06 0.10 -0.03 -0.04 6.85 6.94 1n5hA7 ARG 35 H 0.11 0.07 -0.10 -0.55 8.46 7.99 1n5hA7 ARG 35 HA -0.07 0.14 0.42 -0.75 4.34 4.07 1n5hA7 ARG 35 HB2 0.08 0.02 0.10 -0.04 1.90 2.05 1n5hA7 ARG 35 HB3 0.01 -0.01 0.00 -0.04 1.80 1.77 1n5hA7 ARG 35 HG2 0.01 0.03 -0.03 -0.04 1.67 1.63 1n5hA7 ARG 35 HG3 -0.02 -0.01 0.03 -0.04 1.67 1.63 1n5hA7 ARG 35 HD2 0.08 0.01 -0.00 -0.04 3.22 3.27 1n5hA7 ARG 35 HD3 0.06 0.01 0.00 -0.04 3.22 3.25 1n5hA7 GLU 36 H -0.02 0.03 -0.36 -0.55 8.60 7.70 1n5hA7 GLU 36 HA -0.05 0.07 0.40 -0.75 4.29 3.96 1n5hA7 GLU 36 HB2 -0.01 -0.08 0.03 -0.04 2.09 1.99 1n5hA7 GLU 36 HB3 -0.02 0.15 0.02 -0.04 1.99 2.09 1n5hA7 GLU 36 HG2 -0.02 -0.05 0.00 -0.04 2.34 2.23 1n5hA7 GLU 36 HG3 -0.03 0.04 0.03 -0.04 2.34 2.34 1n5hA7 ALA 37 H -0.09 0.40 -0.22 -0.55 8.40 7.95 1n5hA7 ALA 37 HA -0.06 0.07 0.38 -0.75 4.34 3.98 1n5hA7 ALA 37 HB3 -0.09 0.06 0.09 -0.04 1.41 1.42 1n5hA7 VAL 38 H -0.26 0.43 -0.23 -0.55 8.24 7.63 1n5hA7 VAL 38 HA -0.20 0.04 0.37 -0.75 4.13 3.58 1n5hA7 VAL 38 HB -0.25 0.09 0.13 -0.04 2.12 2.05 1n5hA7 VAL 38 HG13 -0.47 -0.03 -0.07 -0.04 0.97 0.36 1n5hA7 VAL 38 HG23 -0.50 -0.01 0.03 -0.04 0.95 0.42 1n5hA7 LEU 39 H -0.15 0.42 -0.30 -0.55 8.37 7.80 1n5hA7 LEU 39 HA -0.15 -0.00 0.38 -0.75 4.35 3.83 1n5hA7 LEU 39 HB2 -0.09 0.11 0.16 -0.04 1.64 1.78 1n5hA7 LEU 39 HB3 -0.07 0.14 0.16 -0.04 1.64 1.82 1n5hA7 LEU 39 HG -0.07 -0.05 0.06 -0.04 1.64 1.54 1n5hA7 LEU 39 HD13 -0.04 -0.01 -0.01 -0.04 0.93 0.83 1n5hA7 LEU 39 HD23 -0.04 -0.00 -0.14 -0.04 0.89 0.67 1n5hA7 ARG 40 H -0.08 0.46 -0.23 -0.55 8.46 8.06 1n5hA7 ARG 40 HA -0.04 0.02 0.48 -0.75 4.34 4.04 1n5hA7 ARG 40 HB2 -0.04 0.13 0.15 -0.04 1.90 2.10 1n5hA7 ARG 40 HB3 -0.03 0.00 -0.04 -0.04 1.80 1.70 1n5hA7 ARG 40 HG2 -0.04 -0.05 0.00 -0.04 1.67 1.54 1n5hA7 ARG 40 HG3 -0.03 0.03 0.00 -0.04 1.67 1.64 1n5hA7 ARG 40 HD2 -0.02 0.05 -0.01 -0.04 3.22 3.21 1n5hA7 ARG 40 HD3 -0.02 -0.05 0.04 -0.04 3.22 3.14 1n5hA7 ALA 41 H -0.08 0.60 -0.14 -0.55 8.40 8.24 1n5hA7 ALA 41 HA 0.02 0.01 0.36 -0.75 4.34 3.98 1n5hA7 ALA 41 HB3 0.06 0.02 0.04 -0.04 1.41 1.49 1n5hA7 VAL 42 H -0.21 0.72 -0.22 -0.55 8.24 7.98 1n5hA7 VAL 42 HA -0.07 0.03 0.39 -0.75 4.13 3.72 1n5hA7 VAL 42 HB -0.23 0.16 0.19 -0.04 2.12 2.20 1n5hA7 VAL 42 HG13 -0.07 -0.03 -0.07 -0.04 0.97 0.75 1n5hA7 VAL 42 HG23 -0.84 -0.02 -0.02 -0.04 0.95 0.02 1n5hA7 ASP 43 H -0.06 0.42 -0.21 -0.55 8.40 7.99 1n5hA7 ASP 43 HA -0.00 -0.00 0.47 -0.75 4.63 4.34 1n5hA7 ASP 43 HB2 -0.04 0.20 0.21 -0.04 2.71 3.05 1n5hA7 ASP 43 HB3 -0.02 0.05 0.03 -0.04 2.70 2.72 1n5hA7 ARG 44 H -0.01 0.54 -0.19 -0.55 8.46 8.26 1n5hA7 ARG 44 HA 0.01 0.02 0.43 -0.75 4.34 4.05 1n5hA7 ARG 44 HB2 0.01 0.23 0.18 -0.04 1.90 2.28 1n5hA7 ARG 44 HB3 0.02 -0.06 -0.05 -0.04 1.80 1.67 1n5hA7 ARG 44 HG2 0.01 -0.06 -0.03 -0.04 1.67 1.55 1n5hA7 ARG 44 HG3 0.00 -0.04 -0.01 -0.04 1.67 1.58 1n5hA7 ARG 44 HD2 -0.00 0.15 -0.21 -0.04 3.22 3.11 1n5hA7 ARG 44 HD3 0.00 -0.03 -0.21 -0.04 3.22 2.95 1n5hA7 LEU 45 H 0.05 0.57 -0.27 -0.55 8.37 8.17 1n5hA7 LEU 45 HA 0.05 -0.00 0.39 -0.75 4.35 4.03 1n5hA7 LEU 45 HB2 0.16 0.06 0.09 -0.04 1.64 1.90 1n5hA7 LEU 45 HB3 0.12 0.13 0.19 -0.04 1.64 2.03 1n5hA7 LEU 45 HG 0.05 -0.05 -0.02 -0.04 1.64 1.58 1n5hA7 LEU 45 HD13 0.18 -0.02 -0.09 -0.04 0.93 0.96 1n5hA7 LEU 45 HD23 0.09 -0.00 -0.25 -0.04 0.89 0.68 1n5hA7 ASN 46 H 0.05 0.41 -0.26 -0.55 8.53 8.19 1n5hA7 ASN 46 HA 0.07 0.00 0.45 -0.75 4.76 4.54 1n5hA7 ASN 46 HB2 0.11 -0.19 0.14 -0.04 2.88 2.90 1n5hA7 ASN 46 HB3 0.06 0.21 0.22 -0.04 2.79 3.23 1n5hA7 ASN 46 HD21 0.02 -0.06 0.01 -0.04 7.03 6.95 1n5hA7 ASN 46 HD22 0.02 0.10 0.24 -0.04 7.74 8.05 1n5hA7 GLU 47 H 0.03 0.37 -0.17 -0.55 8.60 8.29 1n5hA7 GLU 47 HA 0.02 0.02 0.47 -0.75 4.29 4.04 1n5hA7 GLU 47 HB2 0.01 0.11 0.17 -0.04 2.09 2.34 1n5hA7 GLU 47 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 1n5hA7 GLU 47 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 1n5hA7 GLU 47 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 1n5hA7 GLN 48 H 0.02 0.52 -0.12 -0.55 8.47 8.35 1n5hA7 GLN 48 HA 0.01 -0.01 0.45 -0.75 4.36 4.06 1n5hA7 GLN 48 HB2 0.02 0.31 0.22 -0.04 2.15 2.65 1n5hA7 GLN 48 HB3 0.01 -0.04 0.00 -0.04 2.02 1.95 1n5hA7 GLN 48 HG2 0.01 -0.03 0.09 -0.04 2.40 2.42 1n5hA7 GLN 48 HG3 0.01 -0.01 0.06 -0.04 2.39 2.41 1n5hA7 GLN 48 HE21 0.01 0.15 0.02 -0.04 6.97 7.11 1n5hA7 GLN 48 HE22 0.02 -0.12 -0.00 -0.04 7.69 7.55 1n5hA7 SER 49 H 0.02 0.26 -0.38 -0.55 8.46 7.81 1n5hA7 SER 49 HA -0.00 0.02 0.51 -0.75 4.49 4.26 1n5hA7 SER 49 HB2 -0.01 0.12 0.14 -0.04 3.95 4.16 1n5hA7 SER 49 HB3 0.01 0.09 0.10 -0.04 3.93 4.09 1n5hA7 SER 50 H 0.00 0.11 0.08 -0.55 8.46 8.10 1n5hA7 SER 50 HA 0.02 0.24 0.84 -0.75 4.49 4.83 1n5hA7 SER 50 HB2 0.00 -0.03 0.15 -0.04 3.95 4.03 1n5hA7 SER 50 HB3 0.01 -0.01 0.18 -0.04 3.93 4.07 1n5hA7 GLU 51 H 0.03 0.22 -0.13 -0.55 8.60 8.17 1n5hA7 GLU 51 HA 0.03 0.16 0.65 -0.75 4.29 4.38 1n5hA7 GLU 51 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 1n5hA7 GLU 51 HB3 0.11 0.02 -0.03 -0.04 1.99 2.06 1n5hA7 GLU 51 HG2 0.07 0.03 0.09 -0.04 2.34 2.50 1n5hA7 GLU 51 HG3 0.01 -0.01 0.02 -0.04 2.34 2.33 1n5hA7 ALA 52 H 0.04 0.10 -0.12 -0.55 8.40 7.88 1n5hA7 ALA 52 HA 0.03 0.03 0.28 -0.75 4.34 3.94 1n5hA7 ALA 52 HB3 0.03 0.05 0.00 -0.04 1.41 1.45 1n5hA7 ASN 53 H 0.10 0.13 -0.13 -0.55 8.53 8.09 1n5hA7 ASN 53 HA 0.03 0.08 0.72 -0.75 4.76 4.84 1n5hA7 ASN 53 HB2 0.12 0.13 -0.44 -0.04 2.88 2.65 1n5hA7 ASN 53 HB3 0.30 -0.05 -0.15 -0.04 2.79 2.85 1n5hA7 ASN 53 HD21 0.05 0.02 -0.03 -0.04 7.03 7.02 1n5hA7 ASN 53 HD22 -0.02 -0.01 0.00 -0.04 7.74 7.66 1n5hA7 LEU 54 H -0.02 0.42 0.21 -0.55 8.37 8.43 1n5hA7 LEU 54 HA 0.10 0.11 0.68 -0.75 4.35 4.49 1n5hA7 LEU 54 HB2 -0.04 0.27 0.21 -0.04 1.64 2.04 1n5hA7 LEU 54 HB3 -0.03 -0.09 -0.00 -0.04 1.64 1.48 1n5hA7 LEU 54 HG 0.01 0.02 -0.21 -0.04 1.64 1.42 1n5hA7 LEU 54 HD13 -0.03 -0.03 -0.14 -0.04 0.93 0.70 1n5hA7 LEU 54 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 1n5hA7 TYR 55 H 0.20 0.18 0.04 -0.55 8.29 8.16 1n5hA7 TYR 55 HA 0.12 0.24 0.71 -0.75 4.56 4.87 1n5hA7 TYR 55 HB2 0.07 0.01 0.03 -0.04 3.06 3.12 1n5hA7 TYR 55 HB3 0.10 -0.03 -0.05 -0.04 2.98 2.96 1n5hA7 TYR 55 HD2 0.06 0.03 -0.50 -0.04 7.15 6.70 1n5hA7 TYR 55 HE2 0.04 0.14 -0.08 -0.04 6.85 6.90 1n5hA7 ARG 56 H 0.11 0.22 -0.01 -0.55 8.46 8.22 1n5hA7 ARG 56 HA 0.06 -0.01 0.36 -0.75 4.34 4.00 1n5hA7 ARG 56 HB2 -0.19 0.05 0.00 -0.04 1.90 1.72 1n5hA7 ARG 56 HB3 -0.33 0.03 -0.05 -0.04 1.80 1.41 1n5hA7 ARG 56 HG2 0.04 -0.05 -0.03 -0.04 1.67 1.59 1n5hA7 ARG 56 HG3 -0.11 -0.09 -0.23 -0.04 1.67 1.20 1n5hA7 ARG 56 HD2 -0.95 0.01 -0.11 -0.04 3.22 2.13 1n5hA7 ARG 56 HD3 -0.08 0.06 -0.09 -0.04 3.22 3.07 1n5hA7 LEU 57 H 0.06 0.07 0.09 -0.55 8.37 8.04 1n5hA7 LEU 57 HA 0.15 0.07 0.42 -0.75 4.35 4.24 1n5hA7 LEU 57 HB2 -0.17 -0.01 0.05 -0.04 1.64 1.48 1n5hA7 LEU 57 HB3 -0.01 -0.02 0.06 -0.04 1.64 1.63 1n5hA7 LEU 57 HG 0.09 0.12 -0.12 -0.04 1.64 1.70 1n5hA7 LEU 57 HD13 -0.47 -0.01 -0.13 -0.04 0.93 0.28 1n5hA7 LEU 57 HD23 0.04 -0.02 -0.60 -0.04 0.89 0.27 1n5hA7 LEU 58 H 0.10 0.67 0.56 -0.55 8.37 9.15 1n5hA7 LEU 58 HA -0.09 0.09 0.56 -0.75 4.35 4.16 1n5hA7 LEU 58 HB2 -0.32 -0.06 -0.04 -0.04 1.64 1.18 1n5hA7 LEU 58 HB3 -0.09 -0.03 -0.02 -0.04 1.64 1.46 1n5hA7 LEU 58 HG -0.19 0.00 -0.14 -0.04 1.64 1.28 1n5hA7 LEU 58 HD13 -1.05 0.00 -0.05 -0.04 0.93 -0.20 1n5hA7 LEU 58 HD23 -0.20 -0.02 -0.14 -0.04 0.89 0.49 1n5hA7 GLU 59 H 0.06 0.37 0.24 -0.55 8.60 8.73 1n5hA7 GLU 59 HA 0.05 0.16 0.70 -0.75 4.29 4.45 1n5hA7 GLU 59 HB2 0.01 -0.08 -0.18 -0.04 2.09 1.79 1n5hA7 GLU 59 HB3 0.04 0.01 -0.11 -0.04 1.99 1.89 1n5hA7 GLU 59 HG2 0.02 0.20 0.06 -0.04 2.34 2.57 1n5hA7 GLU 59 HG3 0.01 -0.01 -0.06 -0.04 2.34 2.24 1n5hA7 LEU 60 H 0.08 0.18 0.15 -0.55 8.37 8.23 1n5hA7 LEU 60 HA 0.23 0.09 0.99 -0.75 4.35 4.90 1n5hA7 LEU 60 HB2 0.09 -0.02 -0.01 -0.04 1.64 1.66 1n5hA7 LEU 60 HB3 0.12 -0.03 0.11 -0.04 1.64 1.80 1n5hA7 LEU 60 HG 0.33 0.31 -0.10 -0.04 1.64 2.13 1n5hA7 LEU 60 HD13 0.17 0.03 0.06 -0.04 0.93 1.16 1n5hA7 LEU 60 HD23 0.22 -0.03 -0.06 -0.04 0.89 0.99 1n5hA7 ASP 61 H 0.22 0.62 0.42 -0.55 8.40 9.11 1n5hA7 ASP 61 HA 0.07 0.10 0.66 -0.75 4.63 4.70 1n5hA7 ASP 61 HB2 0.07 -0.08 -0.15 -0.04 2.71 2.50 1n5hA7 ASP 61 HB3 0.10 0.08 -0.01 -0.04 2.70 2.82 1n5hA7 GLN 62 H 0.01 0.11 0.03 -0.55 8.47 8.08 1n5hA7 GLN 62 HA -0.18 0.19 0.88 -0.75 4.36 4.50 1n5hA7 GLN 62 HB2 -0.03 -0.02 -0.01 -0.04 2.15 2.05 1n5hA7 GLN 62 HB3 -0.04 -0.02 0.22 -0.04 2.02 2.13 1n5hA7 GLN 62 HG2 -0.17 0.09 0.01 -0.04 2.40 2.29 1n5hA7 GLN 62 HG3 -0.08 -0.05 -0.00 -0.04 2.39 2.22 1n5hA7 GLN 62 HE21 -0.06 0.08 0.00 -0.04 6.97 6.95 1n5hA7 GLN 62 HE22 -0.04 -0.05 -0.01 -0.04 7.69 7.55 1n5hA7 PRO 63 HA -0.03 0.03 0.41 -0.51 4.44 4.34 1n5hA7 PRO 63 HB2 0.00 0.22 0.07 -0.04 2.28 2.53 1n5hA7 PRO 63 HB3 0.02 -0.11 0.01 -0.04 2.02 1.90 1n5hA7 PRO 63 HG2 -0.03 0.06 -0.03 -0.04 2.03 1.99 1n5hA7 PRO 63 HG3 0.18 -0.13 0.15 -0.04 2.03 2.19 1n5hA7 PRO 63 HD2 -0.43 0.04 0.17 -0.04 3.68 3.41 1n5hA7 PRO 63 HD3 0.06 0.11 -0.42 -0.04 3.65 3.36 1n5hA7 PRO 64 HA -0.04 -0.01 0.43 -0.51 4.44 4.31 1n5hA7 PRO 64 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.24 1n5hA7 PRO 64 HB3 -0.02 -0.00 0.10 -0.04 2.02 2.06 1n5hA7 PRO 64 HG2 -0.01 0.08 0.08 -0.04 2.03 2.14 1n5hA7 PRO 64 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 1n5hA7 PRO 64 HD2 -0.01 0.17 0.19 -0.04 3.68 3.99 1n5hA7 PRO 64 HD3 -0.02 0.10 0.17 -0.04 3.65 3.86 1n5hA7 LYS 65 H -0.03 0.05 0.14 -0.55 8.42 8.02 1n5hA7 LYS 65 HA -0.02 -0.11 0.36 -0.75 4.32 3.80 1n5hA7 LYS 65 HB2 0.00 0.25 -0.03 -0.04 1.87 2.05 1n5hA7 LYS 65 HB3 0.00 0.10 0.15 -0.04 1.79 2.00 1n5hA7 LYS 65 HG2 -0.01 -0.12 -0.17 -0.04 1.46 1.12 1n5hA7 LYS 65 HG3 -0.00 0.04 -0.06 -0.04 1.46 1.40 1n5hA7 LYS 65 HD2 -0.00 0.05 0.01 -0.04 1.69 1.70 1n5hA7 LYS 65 HD3 -0.01 -0.07 0.09 -0.04 1.68 1.65 1n5hA7 LYS 65 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1n5hA7 LYS 65 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1n5hA7 ALA 66 H -0.07 -0.05 0.02 -0.55 8.40 7.75 1n5hA7 ALA 66 HA 0.02 0.30 0.73 -0.75 4.34 4.63 1n5hA7 ALA 66 HB3 -0.49 0.02 -0.04 -0.04 1.41 0.86 1n5hA7 ASP 67 H -0.04 -0.01 0.05 -0.55 8.40 7.86 1n5hA7 ASP 67 HA 0.04 0.20 0.75 -0.75 4.63 4.88 1n5hA7 ASP 67 HB2 -0.02 -0.01 0.08 -0.04 2.71 2.72 1n5hA7 ASP 67 HB3 0.01 0.02 0.18 -0.04 2.70 2.87 1n5hA7 GLU 68 H 0.01 0.24 -0.37 -0.55 8.60 7.93 1n5hA7 GLU 68 HA 0.00 0.13 0.84 -0.75 4.29 4.52 1n5hA7 GLU 68 HB2 -0.01 -0.15 -0.01 -0.04 2.09 1.88 1n5hA7 GLU 68 HB3 0.00 0.08 -0.07 -0.04 1.99 1.96 1n5hA7 GLU 68 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.28 1n5hA7 GLU 68 HG3 -0.00 0.02 0.06 -0.04 2.34 2.38 1n5hA7 ASP 69 H 0.01 0.10 0.04 -0.55 8.40 8.00 1n5hA7 ASP 69 HA 0.01 -0.02 0.37 -0.75 4.63 4.23 1n5hA7 ASP 69 HB2 0.01 0.32 -0.01 -0.04 2.71 2.99 1n5hA7 ASP 69 HB3 0.01 -0.07 0.08 -0.04 2.70 2.68 1n5hA7 PRO 70 HA 0.02 0.17 0.29 -0.51 4.44 4.40 1n5hA7 PRO 70 HB2 -0.01 0.04 -0.14 -0.04 2.28 2.13 1n5hA7 PRO 70 HB3 0.00 0.05 -0.07 -0.04 2.02 1.97 1n5hA7 PRO 70 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.03 1n5hA7 PRO 70 HG3 -0.01 0.08 0.00 -0.04 2.03 2.07 1n5hA7 PRO 70 HD2 0.00 0.07 0.18 -0.04 3.68 3.90 1n5hA7 PRO 70 HD3 0.00 0.10 0.06 -0.04 3.65 3.77 1n5hA7 GLY 71 H -0.00 0.08 -0.05 -0.55 8.43 7.91 1n5hA7 GLY 71 HA2 -0.01 -0.02 0.39 -0.51 4.01 3.86 1n5hA7 GLY 71 HA3 -0.00 -0.00 0.28 -0.51 4.01 3.77 1n5hA7 THR 72 H 0.01 -0.07 -0.43 -0.55 8.28 7.24 1n5hA7 THR 72 HA 0.01 0.01 0.41 -0.75 4.39 4.07 1n5hA7 THR 72 HB 0.01 0.21 0.01 -0.04 4.32 4.51 1n5hA7 THR 72 HG23 0.01 -0.03 0.02 -0.04 1.22 1.17 1n5hA7 PRO 73 HA 0.02 -0.00 0.05 -0.51 4.44 4.00 1n5hA7 PRO 73 HB2 0.02 0.00 -0.16 -0.04 2.28 2.10 1n5hA7 PRO 73 HB3 0.01 0.03 -0.03 -0.04 2.02 1.99 1n5hA7 PRO 73 HG2 0.01 0.04 -0.02 -0.04 2.03 2.03 1n5hA7 PRO 73 HG3 0.01 0.02 0.03 -0.04 2.03 2.04 1n5hA7 PRO 73 HD2 0.01 0.05 0.18 -0.04 3.68 3.89 1n5hA7 PRO 73 HD3 0.01 0.11 0.16 -0.04 3.65 3.90 1n5hA7 LYS 74 H 0.04 -0.04 -0.12 -0.55 8.42 7.74 1n5hA7 LYS 74 HA 0.06 0.32 0.86 -0.75 4.32 4.80 1n5hA7 LYS 74 HB2 0.07 0.04 -0.11 -0.04 1.87 1.83 1n5hA7 LYS 74 HB3 0.12 -0.13 0.16 -0.04 1.79 1.90 1n5hA7 LYS 74 HG2 0.23 -0.12 0.04 -0.04 1.46 1.56 1n5hA7 LYS 74 HG3 0.14 0.19 0.14 -0.04 1.46 1.90 1n5hA7 LYS 74 HD2 0.06 -0.32 -0.35 -0.04 1.69 1.04 1n5hA7 LYS 74 HD3 0.05 0.20 0.02 -0.04 1.68 1.91 1n5hA7 LYS 74 HE2 0.07 -0.09 -0.13 -0.04 2.99 2.80 1n5hA7 LYS 74 HE3 0.05 -0.21 -0.32 -0.04 2.99 2.47 1n5hA7 PRO 75 HA 0.05 0.15 0.52 -0.51 4.44 4.64 1n5hA7 PRO 75 HB2 0.03 -0.04 0.12 -0.04 2.28 2.35 1n5hA7 PRO 75 HB3 0.02 -0.06 0.05 -0.04 2.02 1.99 1n5hA7 PRO 75 HG2 0.03 0.21 0.14 -0.04 2.03 2.37 1n5hA7 PRO 75 HG3 0.02 -0.08 0.07 -0.04 2.03 1.99 1n5hA7 PRO 75 HD2 0.05 0.44 0.28 -0.04 3.68 4.41 1n5hA7 PRO 75 HD3 0.03 0.03 0.05 -0.04 3.65 3.73 1n5hA7 VAL 76 H 0.09 0.47 0.59 -0.55 8.24 8.84 1n5hA7 VAL 76 HA 0.45 0.08 0.64 -0.75 4.13 4.55 1n5hA7 VAL 76 HB 0.10 -0.02 0.08 -0.04 2.12 2.25 1n5hA7 VAL 76 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 1n5hA7 VAL 76 HG23 0.02 -0.01 -0.07 -0.04 0.95 0.85 1n5hA7 SER 77 H 0.33 0.22 0.19 -0.55 8.46 8.66 1n5hA7 SER 77 HA -0.29 0.25 0.78 -0.75 4.49 4.47 1n5hA7 SER 77 HB2 0.05 -0.06 -0.04 -0.04 3.95 3.87 1n5hA7 SER 77 HB3 -0.05 -0.03 -0.10 -0.04 3.93 3.71 1n5hA7 PHE 78 H -0.68 0.44 0.15 -0.55 8.34 7.70 1n5hA7 PHE 78 HA 0.04 0.03 0.74 -0.75 4.62 4.68 1n5hA7 PHE 78 HB2 0.03 0.10 0.05 -0.04 3.15 3.29 1n5hA7 PHE 78 HB3 0.04 -0.01 0.03 -0.04 3.06 3.07 1n5hA7 PHE 78 HD2 0.00 -0.02 -0.33 -0.04 7.28 6.90 1n5hA7 PHE 78 HE2 -0.02 -0.00 -0.12 -0.04 7.38 7.20 1n5hA7 PHE 78 HZ -0.01 0.02 -0.24 -0.04 7.32 7.05 1n5hA7 THR 79 H 0.18 0.70 0.34 -0.55 8.28 8.95 1n5hA7 THR 79 HA 0.07 0.20 0.94 -0.75 4.39 4.84 1n5hA7 THR 79 HB 0.03 0.06 -0.05 -0.04 4.32 4.31 1n5hA7 THR 79 HG23 0.02 0.03 -0.22 -0.04 1.22 1.01 1n5hA7 VAL 80 H 0.12 0.67 0.43 -0.55 8.24 8.92 1n5hA7 VAL 80 HA 0.18 0.08 1.02 -0.75 4.13 4.65 1n5hA7 VAL 80 HB 0.33 0.12 -0.23 -0.04 2.12 2.31 1n5hA7 VAL 80 HG13 0.33 -0.03 -0.31 -0.04 0.97 0.92 1n5hA7 VAL 80 HG23 0.15 0.02 0.05 -0.04 0.95 1.12 1n5hA7 LYS 81 H 0.22 0.53 0.13 -0.55 8.42 8.74 1n5hA7 LYS 81 HA 0.13 0.23 0.96 -0.75 4.32 4.89 1n5hA7 LYS 81 HB2 -0.17 0.01 -0.11 -0.04 1.87 1.56 1n5hA7 LYS 81 HB3 -0.57 -0.04 -0.06 -0.04 1.79 1.07 1n5hA7 LYS 81 HG2 -0.66 -0.08 -0.19 -0.04 1.46 0.49 1n5hA7 LYS 81 HG3 0.10 0.17 -0.63 -0.04 1.46 1.06 1n5hA7 LYS 81 HD2 -0.15 -0.08 -0.19 -0.04 1.69 1.23 1n5hA7 LYS 81 HD3 -0.03 -0.09 -0.57 -0.04 1.68 0.96 1n5hA7 LYS 81 HE2 -0.00 -0.04 -0.26 -0.04 2.99 2.64 1n5hA7 LYS 81 HE3 -0.01 0.19 -0.14 -0.04 2.99 2.99 1n5hA7 GLU 82 H -0.00 0.38 0.11 -0.55 8.60 8.55 1n5hA7 GLU 82 HA -1.25 0.13 0.47 -0.75 4.29 2.89 1n5hA7 GLU 82 HB2 -0.12 0.02 0.23 -0.04 2.09 2.19 1n5hA7 GLU 82 HB3 -0.11 -0.06 0.16 -0.04 1.99 1.94 1n5hA7 GLU 82 HG2 -0.28 0.14 0.06 -0.04 2.34 2.23 1n5hA7 GLU 82 HG3 -0.36 0.00 0.05 -0.04 2.34 1.99 1n5hA7 THR 83 H -0.29 0.54 0.41 -0.55 8.28 8.39 1n5hA7 THR 83 HA 0.01 0.02 0.82 -0.75 4.39 4.49 1n5hA7 THR 83 HB -0.16 -0.01 0.14 -0.04 4.32 4.24 1n5hA7 THR 83 HG23 -0.22 0.07 0.07 -0.04 1.22 1.10 1n5hA7 VAL 84 H -0.07 0.17 -0.06 -0.55 8.24 7.72 1n5hA7 VAL 84 HA -0.04 0.15 0.49 -0.75 4.13 3.98 1n5hA7 VAL 84 HB -0.03 0.05 0.17 -0.04 2.12 2.28 1n5hA7 VAL 84 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.78 1n5hA7 VAL 84 HG23 -0.05 0.00 0.03 -0.04 0.95 0.89 1n5hA7 CYS 85 H -0.06 0.35 -0.70 -0.55 8.50 7.54 1n5hA7 CYS 85 HA -0.03 0.21 0.79 -0.75 4.58 4.80 1n5hA7 CYS 85 HB2 -0.06 -0.11 -0.03 -0.04 2.97 2.73 1n5hA7 CYS 85 HB3 -0.04 0.06 -0.06 -0.04 2.97 2.89 1n5hA7 PRO 86 HA 0.00 0.08 0.54 -0.51 4.44 4.55 1n5hA7 PRO 86 HB2 0.00 0.16 -0.03 -0.04 2.28 2.37 1n5hA7 PRO 86 HB3 0.00 0.02 0.11 -0.04 2.02 2.10 1n5hA7 PRO 86 HG2 -0.00 0.06 -0.05 -0.04 2.03 2.00 1n5hA7 PRO 86 HG3 -0.01 0.01 0.02 -0.04 2.03 2.01 1n5hA7 PRO 86 HD2 -0.02 0.09 0.15 -0.04 3.68 3.86 1n5hA7 PRO 86 HD3 -0.02 0.12 -0.02 -0.04 3.65 3.70 1n5hA7 ARG 87 H 0.02 0.32 -0.18 -0.55 8.46 8.06 1n5hA7 ARG 87 HA 0.01 -0.03 0.49 -0.75 4.34 4.06 1n5hA7 ARG 87 HB2 0.03 -0.17 -0.18 -0.04 1.90 1.55 1n5hA7 ARG 87 HB3 0.02 0.08 -0.10 -0.04 1.80 1.75 1n5hA7 ARG 87 HG2 0.02 0.07 -0.03 -0.04 1.67 1.69 1n5hA7 ARG 87 HG3 0.02 -0.04 -0.14 -0.04 1.67 1.47 1n5hA7 ARG 87 HD2 0.05 0.06 -0.17 -0.04 3.22 3.12 1n5hA7 ARG 87 HD3 0.06 -0.10 -0.49 -0.04 3.22 2.65 1n5hA7 PRO 88 HA 0.01 -0.02 0.34 -0.51 4.44 4.26 1n5hA7 PRO 88 HB2 0.00 0.12 -0.08 -0.04 2.28 2.28 1n5hA7 PRO 88 HB3 0.01 0.01 0.05 -0.04 2.02 2.05 1n5hA7 PRO 88 HG2 0.00 0.02 0.05 -0.04 2.03 2.06 1n5hA7 PRO 88 HG3 0.00 0.01 0.05 -0.04 2.03 2.06 1n5hA7 PRO 88 HD2 0.00 0.06 0.18 -0.04 3.68 3.88 1n5hA7 PRO 88 HD3 0.01 0.10 0.29 -0.04 3.65 4.01 1n5hA7 THR 89 H 0.00 0.05 0.05 -0.55 8.28 7.84 1n5hA7 THR 89 HA -0.01 0.15 0.65 -0.75 4.39 4.43 1n5hA7 THR 89 HB -0.01 0.15 -0.04 -0.04 4.32 4.38 1n5hA7 THR 89 HG23 -0.02 -0.07 -0.02 -0.04 1.22 1.07 1n5hA7 ARG 90 H -0.01 0.09 0.12 -0.55 8.46 8.11 1n5hA7 ARG 90 HA -0.01 0.06 0.38 -0.75 4.34 4.02 1n5hA7 ARG 90 HB2 -0.01 0.01 0.14 -0.04 1.90 2.00 1n5hA7 ARG 90 HB3 -0.01 -0.06 0.11 -0.04 1.80 1.80 1n5hA7 ARG 90 HG2 -0.01 0.03 0.05 -0.04 1.67 1.70 1n5hA7 ARG 90 HG3 -0.01 -0.02 0.02 -0.04 1.67 1.62 1n5hA7 ARG 90 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.09 1n5hA7 ARG 90 HD3 -0.01 0.04 -0.34 -0.04 3.22 2.86 1n5hA7 GLN 91 H -0.02 0.01 -0.09 -0.55 8.47 7.82 1n5hA7 GLN 91 HA -0.01 0.21 0.80 -0.75 4.36 4.60 1n5hA7 GLN 91 HB2 -0.02 -0.09 -0.01 -0.04 2.15 1.99 1n5hA7 GLN 91 HB3 -0.03 0.04 0.05 -0.04 2.02 2.04 1n5hA7 GLN 91 HG2 -0.02 0.03 0.10 -0.04 2.40 2.47 1n5hA7 GLN 91 HG3 -0.02 0.02 -0.08 -0.04 2.39 2.27 1n5hA7 GLN 91 HE21 -0.03 0.00 0.02 -0.04 6.97 6.93 1n5hA7 GLN 91 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 1n5hA7 PRO 92 HA -0.02 0.17 0.38 -0.51 4.44 4.47 1n5hA7 PRO 92 HB2 -0.03 -0.09 0.07 -0.04 2.28 2.19 1n5hA7 PRO 92 HB3 -0.02 0.10 0.13 -0.04 2.02 2.18 1n5hA7 PRO 92 HG2 -0.03 -0.08 0.05 -0.04 2.03 1.93 1n5hA7 PRO 92 HG3 -0.03 0.10 0.08 -0.04 2.03 2.14 1n5hA7 PRO 92 HD2 -0.02 0.08 0.20 -0.04 3.68 3.89 1n5hA7 PRO 92 HD3 -0.02 0.20 0.16 -0.04 3.65 3.95 1n5hA7 PRO 93 HA -0.06 0.12 0.30 -0.51 4.44 4.29 1n5hA7 PRO 93 HB2 -0.06 0.01 -0.05 -0.04 2.28 2.14 1n5hA7 PRO 93 HB3 -0.02 -0.01 0.01 -0.04 2.02 1.96 1n5hA7 PRO 93 HG2 -0.02 0.03 -0.09 -0.04 2.03 1.91 1n5hA7 PRO 93 HG3 0.02 0.06 -0.07 -0.04 2.03 2.00 1n5hA7 PRO 93 HD2 -0.02 0.10 0.18 -0.04 3.68 3.90 1n5hA7 PRO 93 HD3 -0.00 0.20 0.15 -0.04 3.65 3.95 1n5hA7 GLU 94 H -0.06 0.03 -0.77 -0.55 8.60 7.25 1n5hA7 GLU 94 HA -0.10 0.10 0.39 -0.75 4.29 3.93 1n5hA7 GLU 94 HB2 -0.05 -0.03 0.04 -0.04 2.09 2.01 1n5hA7 GLU 94 HB3 -0.05 0.00 -0.01 -0.04 1.99 1.90 1n5hA7 GLU 94 HG2 -0.06 0.04 0.06 -0.04 2.34 2.35 1n5hA7 GLU 94 HG3 -0.04 -0.02 -0.01 -0.04 2.34 2.23 1n5hA7 LEU 95 H -0.06 0.25 -0.24 -0.55 8.37 7.77 1n5hA7 LEU 95 HA -0.06 0.11 0.50 -0.75 4.35 4.15 1n5hA7 LEU 95 HB2 -0.04 -0.01 0.11 -0.04 1.64 1.65 1n5hA7 LEU 95 HB3 -0.04 -0.04 0.03 -0.04 1.64 1.55 1n5hA7 LEU 95 HG -0.04 0.04 -0.02 -0.04 1.64 1.58 1n5hA7 LEU 95 HD13 -0.06 -0.06 -0.34 -0.04 0.93 0.43 1n5hA7 LEU 95 HD23 -0.03 -0.04 -0.04 -0.04 0.89 0.73 1n5hA7 CYS 96 H -0.13 0.23 -0.75 -0.55 8.50 7.31 1n5hA7 CYS 96 HA -0.09 0.14 0.74 -0.75 4.58 4.62 1n5hA7 CYS 96 HB2 -0.14 0.14 0.03 -0.04 2.97 2.95 1n5hA7 CYS 96 HB3 -0.12 -0.16 0.02 -0.04 2.97 2.67 1n5hA7 ASP 97 H -0.12 0.01 0.09 -0.55 8.40 7.83 1n5hA7 ASP 97 HA -0.19 0.25 0.71 -0.75 4.63 4.64 1n5hA7 ASP 97 HB2 -0.05 -0.05 0.09 -0.04 2.71 2.65 1n5hA7 ASP 97 HB3 -0.02 -0.07 0.17 -0.04 2.70 2.74 1n5hA7 PHE 98 H 0.06 0.18 0.14 -0.55 8.34 8.17 1n5hA7 PHE 98 HA -0.05 0.25 0.86 -0.75 4.62 4.92 1n5hA7 PHE 98 HB2 -0.01 -0.05 0.07 -0.04 3.15 3.12 1n5hA7 PHE 98 HB3 -0.02 -0.00 -0.14 -0.04 3.06 2.86 1n5hA7 PHE 98 HD2 -0.03 0.04 -0.11 -0.04 7.28 7.14 1n5hA7 PHE 98 HE2 -0.00 0.08 -0.02 -0.04 7.38 7.39 1n5hA7 PHE 98 HZ 0.01 0.06 -0.81 -0.04 7.32 6.54 1n5hA7 LYS 99 H 0.13 0.79 0.23 -0.55 8.42 9.01 1n5hA7 LYS 99 HA 0.04 0.05 0.62 -0.75 4.32 4.28 1n5hA7 LYS 99 HB2 0.00 0.19 0.12 -0.04 1.87 2.14 1n5hA7 LYS 99 HB3 0.01 -0.08 -0.03 -0.04 1.79 1.65 1n5hA7 LYS 99 HG2 0.00 -0.02 -0.16 -0.04 1.46 1.24 1n5hA7 LYS 99 HG3 -0.00 -0.14 -0.43 -0.04 1.46 0.84 1n5hA7 LYS 99 HD2 -0.03 -0.01 -0.26 -0.04 1.69 1.36 1n5hA7 LYS 99 HD3 -0.04 0.06 -0.28 -0.04 1.68 1.37 1n5hA7 LYS 99 HE2 -0.01 0.03 -0.09 -0.04 2.99 2.88 1n5hA7 LYS 99 HE3 -0.00 -0.06 -0.12 -0.04 2.99 2.76 1n5hA7 GLU 100 H 0.04 0.26 0.16 -0.55 8.60 8.51 1n5hA7 GLU 100 HA -0.01 0.07 0.29 -0.75 4.29 3.89 1n5hA7 GLU 100 HB2 0.01 0.04 0.13 -0.04 2.09 2.23 1n5hA7 GLU 100 HB3 0.01 -0.02 0.07 -0.04 1.99 2.00 1n5hA7 GLU 100 HG2 -0.01 0.03 0.10 -0.04 2.34 2.42 1n5hA7 GLU 100 HG3 -0.00 -0.00 0.04 -0.04 2.34 2.33 1n5hA7 ASN 101 H 0.01 -0.03 -0.51 -0.55 8.53 7.46 1n5hA7 ASN 101 HA 0.01 0.11 0.50 -0.75 4.76 4.62 1n5hA7 ASN 101 HB2 0.01 0.01 0.10 -0.04 2.88 2.96 1n5hA7 ASN 101 HB3 0.01 -0.05 0.02 -0.04 2.79 2.73 1n5hA7 ASN 101 HD21 0.01 0.01 -0.09 -0.04 7.03 6.92 1n5hA7 ASN 101 HD22 0.01 -0.00 -0.13 -0.04 7.74 7.57 1n5hA7 GLY 102 H 0.01 0.63 -0.42 -0.55 8.43 8.11 1n5hA7 GLY 102 HA2 0.02 0.06 0.61 -0.51 4.01 4.19 1n5hA7 GLY 102 HA3 0.00 0.02 0.34 -0.51 4.01 3.86 1n5hA7 ARG 103 H 0.10 0.07 0.17 -0.55 8.46 8.25 1n5hA7 ARG 103 HA 0.06 0.12 0.57 -0.75 4.34 4.33 1n5hA7 ARG 103 HB2 0.06 0.02 0.06 -0.04 1.90 2.01 1n5hA7 ARG 103 HB3 0.08 0.02 0.11 -0.04 1.80 1.97 1n5hA7 ARG 103 HG2 0.30 -0.06 0.10 -0.04 1.67 1.98 1n5hA7 ARG 103 HG3 0.19 0.00 -0.33 -0.04 1.67 1.50 1n5hA7 ARG 103 HD2 0.09 0.02 0.00 -0.04 3.22 3.29 1n5hA7 ARG 103 HD3 0.07 -0.00 -0.05 -0.04 3.22 3.19 1n5hA7 VAL 104 H 0.05 0.15 0.18 -0.55 8.24 8.07 1n5hA7 VAL 104 HA 0.13 0.35 1.08 -0.75 4.13 4.93 1n5hA7 VAL 104 HB 0.01 -0.07 0.04 -0.04 2.12 2.07 1n5hA7 VAL 104 HG13 0.00 0.02 -0.11 -0.04 0.97 0.84 1n5hA7 VAL 104 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.76 1n5hA7 LYS 105 H 0.07 0.58 0.36 -0.55 8.42 8.88 1n5hA7 LYS 105 HA -0.01 -0.14 0.91 -0.75 4.32 4.33 1n5hA7 LYS 105 HB2 -0.06 -0.12 0.02 -0.04 1.87 1.67 1n5hA7 LYS 105 HB3 -0.04 0.10 -0.23 -0.04 1.79 1.57 1n5hA7 LYS 105 HG2 -0.04 0.08 0.07 -0.04 1.46 1.53 1n5hA7 LYS 105 HG3 -0.06 -0.02 -0.13 -0.04 1.46 1.21 1n5hA7 LYS 105 HD2 -0.21 0.02 -0.10 -0.04 1.69 1.36 1n5hA7 LYS 105 HD3 -0.18 -0.00 -0.12 -0.04 1.68 1.35 1n5hA7 LYS 105 HE2 -0.72 0.02 -0.14 -0.04 2.99 2.11 1n5hA7 LYS 105 HE3 -0.82 0.01 -0.12 -0.04 2.99 2.02 1n5hA7 GLN 106 H -0.03 0.02 0.11 -0.55 8.47 8.02 1n5hA7 GLN 106 HA -0.04 0.37 1.05 -0.75 4.36 4.98 1n5hA7 GLN 106 HB2 -0.02 0.02 -0.07 -0.04 2.15 2.03 1n5hA7 GLN 106 HB3 -0.05 -0.03 0.09 -0.04 2.02 1.99 1n5hA7 GLN 106 HG2 -0.10 0.00 -0.27 -0.04 2.40 1.99 1n5hA7 GLN 106 HG3 -0.09 0.13 -0.36 -0.04 2.39 2.03 1n5hA7 GLN 106 HE21 -0.03 0.01 -0.12 -0.04 6.97 6.79 1n5hA7 GLN 106 HE22 -0.01 0.01 -0.15 -0.04 7.69 7.51 1n5hA7 CYS 107 H -0.24 0.41 0.24 -0.55 8.50 8.36 1n5hA7 CYS 107 HA -0.16 0.17 0.55 -0.75 4.58 4.39 1n5hA7 CYS 107 HB2 -0.18 0.01 0.10 -0.04 2.97 2.86 1n5hA7 CYS 107 HB3 -0.22 0.03 -0.15 -0.04 2.97 2.59 1n5hA7 VAL 108 H -0.15 0.80 0.37 -0.55 8.24 8.71 1n5hA7 VAL 108 HA -0.24 0.28 1.12 -0.75 4.13 4.53 1n5hA7 VAL 108 HB -0.07 0.07 0.04 -0.04 2.12 2.12 1n5hA7 VAL 108 HG13 -0.12 -0.01 -0.18 -0.04 0.97 0.61 1n5hA7 VAL 108 HG23 -0.07 0.04 0.12 -0.04 0.95 1.00 1n5hA7 GLY 109 H -0.06 0.74 0.37 -0.55 8.43 8.93 1n5hA7 GLY 109 HA2 -0.02 0.07 0.65 -0.51 4.01 4.20 1n5hA7 GLY 109 HA3 -0.02 0.08 0.37 -0.51 4.01 3.93 1n5hA7 THR 110 H 0.01 0.34 0.23 -0.55 8.28 8.32 1n5hA7 THR 110 HA 0.04 0.34 0.85 -0.75 4.39 4.86 1n5hA7 THR 110 HB 0.02 -0.04 -0.16 -0.04 4.32 4.09 1n5hA7 THR 110 HG23 0.01 0.03 -0.25 -0.04 1.22 0.97 1n5hA7 VAL 111 H 0.04 0.72 0.33 -0.55 8.24 8.79 1n5hA7 VAL 111 HA 0.02 0.12 0.82 -0.75 4.13 4.33 1n5hA7 VAL 111 HB 0.01 0.06 0.01 -0.04 2.12 2.17 1n5hA7 VAL 111 HG13 0.03 -0.01 -0.28 -0.04 0.97 0.67 1n5hA7 VAL 111 HG23 0.03 0.01 0.00 -0.04 0.95 0.95 1n5hA7 THR 112 H 0.01 0.12 0.10 -0.55 8.28 7.97 1n5hA7 THR 112 HA 0.02 0.43 0.38 -0.75 4.39 4.46 1n5hA7 THR 112 HB 0.01 0.03 0.01 -0.04 4.32 4.33 1n5hA7 THR 112 HG23 0.00 -0.10 -0.12 -0.04 1.22 0.96 1n5hA7 LEU 113 H 0.02 0.73 0.24 -0.55 8.37 8.81 1n5hA7 LEU 113 HA 0.02 0.08 0.46 -0.75 4.35 4.15 1n5hA7 LEU 113 HB2 0.03 0.18 0.07 -0.04 1.64 1.88 1n5hA7 LEU 113 HB3 0.01 -0.12 -0.01 -0.04 1.64 1.47 1n5hA7 LEU 113 HG 0.02 -0.14 0.00 -0.04 1.64 1.48 1n5hA7 LEU 113 HD13 0.08 0.06 -0.25 -0.04 0.93 0.78 1n5hA7 LEU 113 HD23 0.03 -0.02 -0.23 -0.04 0.89 0.63 1n5hA7 ASP 114 H -0.00 0.08 -0.24 -0.55 8.40 7.69 1n5hA7 ASP 114 HA -0.02 0.36 0.93 -0.75 4.63 5.15 1n5hA7 ASP 114 HB2 -0.03 -0.07 -0.03 -0.04 2.71 2.54 1n5hA7 ASP 114 HB3 -0.04 0.05 -0.06 -0.04 2.70 2.60 1n5hA7 GLN 115 H -0.01 0.05 -0.03 -0.55 8.47 7.94 1n5hA7 GLN 115 HA -0.01 0.14 0.46 -0.75 4.36 4.20 1n5hA7 GLN 115 HB2 0.00 -0.01 0.18 -0.04 2.15 2.29 1n5hA7 GLN 115 HB3 0.00 0.03 0.13 -0.04 2.02 2.14 1n5hA7 GLN 115 HG2 0.00 0.03 0.02 -0.04 2.40 2.41 1n5hA7 GLN 115 HG3 -0.01 -0.04 -0.06 -0.04 2.39 2.23 1n5hA7 GLN 115 HE21 0.00 -0.00 0.02 -0.04 6.97 6.95 1n5hA7 GLN 115 HE22 0.00 0.00 0.04 -0.04 7.69 7.69 1n5hA7 ILE 116 H -0.01 0.56 -0.29 -0.55 8.25 7.97 1n5hA7 ILE 116 HA -0.00 0.04 0.31 -0.75 4.18 3.77 1n5hA7 ILE 116 HB -0.01 -0.00 0.14 -0.04 1.89 1.97 1n5hA7 ILE 116 HG12 -0.02 -0.08 -0.10 -0.04 1.49 1.26 1n5hA7 ILE 116 HG13 -0.01 0.02 -0.36 -0.04 1.21 0.82 1n5hA7 ILE 116 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.75 1n5hA7 ILE 116 HD13 -0.01 0.08 -0.04 -0.04 0.88 0.86 1n5hA7 LYS 117 H 0.00 0.24 0.31 -0.55 8.42 8.42 1n5hA7 LYS 117 HA 0.00 0.11 0.78 -0.75 4.32 4.46 1n5hA7 LYS 117 HB2 0.00 0.09 -0.03 -0.04 1.87 1.89 1n5hA7 LYS 117 HB3 0.00 0.10 0.03 -0.04 1.79 1.89 1n5hA7 LYS 117 HG2 0.00 -0.06 0.03 -0.04 1.46 1.40 1n5hA7 LYS 117 HG3 0.00 0.12 -0.39 -0.04 1.46 1.15 1n5hA7 LYS 117 HD2 0.00 -0.04 -0.11 -0.04 1.69 1.51 1n5hA7 LYS 117 HD3 0.00 0.02 -0.06 -0.04 1.68 1.60 1n5hA7 LYS 117 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1n5hA7 LYS 117 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.91 1n5hA7 ASP 118 H 0.00 0.09 0.13 -0.55 8.40 8.07 1n5hA7 ASP 118 HA 0.01 0.11 0.45 -0.75 4.63 4.44 1n5hA7 ASP 118 HB2 0.00 0.00 0.08 -0.04 2.71 2.76 1n5hA7 ASP 118 HB3 0.01 -0.02 0.08 -0.04 2.70 2.73 1n5hA7 PRO 119 HA 0.01 0.04 0.35 -0.51 4.44 4.33 1n5hA7 PRO 119 HB2 0.00 0.07 -0.07 -0.04 2.28 2.25 1n5hA7 PRO 119 HB3 0.00 0.04 0.09 -0.04 2.02 2.11 1n5hA7 PRO 119 HG2 0.00 0.02 -0.01 -0.04 2.03 2.00 1n5hA7 PRO 119 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1n5hA7 PRO 119 HD2 0.00 0.10 0.24 -0.04 3.68 3.98 1n5hA7 PRO 119 HD3 0.00 0.09 0.24 -0.04 3.65 3.94 1n5hA7 LEU 120 H 0.01 0.14 0.08 -0.55 8.37 8.05 1n5hA7 LEU 120 HA 0.02 0.19 0.64 -0.75 4.35 4.44 1n5hA7 LEU 120 HB2 0.02 -0.02 0.03 -0.04 1.64 1.63 1n5hA7 LEU 120 HB3 0.03 -0.00 0.15 -0.04 1.64 1.77 1n5hA7 LEU 120 HG 0.04 0.01 -0.25 -0.04 1.64 1.40 1n5hA7 LEU 120 HD13 0.04 0.02 -0.08 -0.04 0.93 0.86 1n5hA7 LEU 120 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.87 1n5hA7 ASP 121 H 0.01 0.31 0.12 -0.55 8.40 8.29 1n5hA7 ASP 121 HA -0.00 0.08 0.48 -0.75 4.63 4.43 1n5hA7 ASP 121 HB2 0.00 0.03 0.30 -0.04 2.71 3.00 1n5hA7 ASP 121 HB3 -0.00 -0.02 0.15 -0.04 2.70 2.79 1n5hA7 ILE 122 H -0.01 0.47 0.20 -0.55 8.25 8.36 1n5hA7 ILE 122 HA -0.04 0.25 0.90 -0.75 4.18 4.54 1n5hA7 ILE 122 HB -0.08 -0.03 -0.46 -0.04 1.89 1.28 1n5hA7 ILE 122 HG12 0.03 -0.03 -0.17 -0.04 1.49 1.29 1n5hA7 ILE 122 HG13 -0.00 0.12 0.07 -0.04 1.21 1.35 1n5hA7 ILE 122 HG23 0.01 -0.03 -0.58 -0.04 0.93 0.30 1n5hA7 ILE 122 HD13 -0.03 -0.03 -0.27 -0.04 0.88 0.51 1n5hA7 THR 123 H -0.07 0.93 0.36 -0.55 8.28 8.95 1n5hA7 THR 123 HA -0.04 0.14 0.96 -0.75 4.39 4.69 1n5hA7 THR 123 HB -0.04 0.01 0.14 -0.04 4.32 4.38 1n5hA7 THR 123 HG23 -0.03 0.02 -0.02 -0.04 1.22 1.15 1n5hA7 CYS 124 H -0.05 0.17 0.18 -0.55 8.50 8.24 1n5hA7 CYS 124 HA -0.09 0.37 0.83 -0.75 4.58 4.94 1n5hA7 CYS 124 HB2 -0.07 0.04 0.07 -0.04 2.97 2.97 1n5hA7 CYS 124 HB3 -0.07 -0.07 -0.10 -0.04 2.97 2.70 1n5hA7 ASN 125 H -0.06 0.25 0.13 -0.55 8.53 8.31 1n5hA7 ASN 125 HA -0.03 0.19 0.74 -0.75 4.76 4.90 1n5hA7 ASN 125 HB2 -0.03 0.01 0.15 -0.04 2.88 2.97 1n5hA7 ASN 125 HB3 -0.04 0.06 -0.25 -0.04 2.79 2.52 1n5hA7 ASN 125 HD21 -0.02 0.02 0.04 -0.04 7.03 7.03 1n5hA7 ASN 125 HD22 -0.03 -0.03 -0.04 -0.04 7.74 7.60 1n5hA7 GLU 126 H -0.03 0.08 0.00 -0.55 8.60 8.10 1n5hA7 GLU 126 HA -0.01 0.09 0.58 -0.75 4.29 4.19 1n5hA7 GLU 126 HB2 -0.02 -0.05 -0.11 -0.04 2.09 1.87 1n5hA7 GLU 126 HB3 -0.01 0.05 0.17 -0.04 1.99 2.17 1n5hA7 GLU 126 HG2 -0.00 -0.02 0.03 -0.04 2.34 2.31 1n5hA7 GLU 126 HG3 0.00 0.28 0.14 -0.04 2.34 2.72 1n5hA7 VAL 127 H -0.01 -0.08 0.08 -0.55 8.24 7.67 1n5hA7 VAL 127 HA -0.01 0.24 0.95 -0.75 4.13 4.56 1n5hA7 VAL 127 HB -0.02 -0.13 0.01 -0.04 2.12 1.94 1n5hA7 VAL 127 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.75 1n5hA7 VAL 127 HG23 -0.02 0.00 -0.27 -0.04 0.95 0.62 1n5hA7 GLN 128 H -0.01 0.27 0.13 -0.55 8.47 8.32 1n5hA7 GLN 128 HA -0.01 0.14 0.79 -0.75 4.36 4.53 1n5hA7 GLN 128 HB2 -0.00 0.02 -0.07 -0.04 2.15 2.06 1n5hA7 GLN 128 HB3 -0.01 -0.01 -0.07 -0.04 2.02 1.89 1n5hA7 GLN 128 HG2 -0.00 0.07 -0.11 -0.04 2.40 2.32 1n5hA7 GLN 128 HG3 -0.00 0.04 -0.04 -0.04 2.39 2.34 1n5hA7 GLN 128 HE21 -0.01 0.07 -0.01 -0.04 6.97 6.97 1n5hA7 GLN 128 HE22 -0.02 -0.05 -0.01 -0.04 7.69 7.56 1n5hA7 GLY 129 H -0.01 0.13 -0.06 -0.55 8.43 7.93 1n5hA7 GLY 129 HA2 -0.01 0.06 0.36 -0.51 4.01 3.91 1n5hA7 GLY 129 HA3 -0.00 0.09 0.35 -0.51 4.01 3.94 1n5hA7 VAL 130 H -0.01 0.10 0.00 -0.55 8.24 7.78 1n5hA7 VAL 130 HA -0.01 0.18 0.37 -0.75 4.13 3.92 1n5hA7 VAL 130 HB -0.02 0.11 -0.39 -0.04 2.12 1.77 1n5hA7 VAL 130 HG13 -0.05 -0.01 -0.05 -0.04 0.97 0.82 1n5hA7 VAL 130 HG23 -0.02 0.02 0.01 -0.04 0.95 0.91