============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 7 0.840 86.487 20.820 218.332 -99.200 -91.000 HIS 13 0.900 92.823 27.485 224.707 -99.200 -91.000 TRP 16 1.040 91.593 26.317 228.742 -99.200 -91.000 TRP6 16 1.020 90.009 27.404 227.363 -99.200 -91.000 PHE 28 1.000 94.816 10.237 232.351 -99.200 -91.000 PHE 69 1.000 78.217 17.636 223.845 -99.200 -91.000 TYR 87 0.840 67.739 2.959 228.782 -99.200 -91.000 TYR 93 0.840 53.504 -0.453 228.273 -99.200 -91.000 TYR 111 0.840 73.222 11.304 242.543 -99.200 -91.000 PHE 119 1.000 64.730 14.199 229.187 -99.200 -91.000 TYR 127 0.840 57.245 7.983 230.263 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uc4M1 SER 37 HA -0.04 -0.08 0.19 -0.75 4.49 3.80 1uc4M1 SER 37 HB2 0.02 -0.01 0.03 -0.04 3.95 3.95 1uc4M1 SER 37 HB3 -0.00 -0.02 0.05 -0.04 3.93 3.91 1uc4M1 ALA 38 H 0.05 0.05 0.10 -0.55 8.40 8.06 1uc4M1 ALA 38 HA 0.27 0.06 0.48 -0.75 4.34 4.40 1uc4M1 ALA 38 HB3 0.29 0.02 0.07 -0.04 1.41 1.75 1uc4M1 ARG 39 H 0.19 0.11 0.17 -0.55 8.46 8.38 1uc4M1 ARG 39 HA 0.08 0.29 0.84 -0.75 4.34 4.79 1uc4M1 ARG 39 HB2 0.10 0.03 0.07 -0.04 1.90 2.06 1uc4M1 ARG 39 HB3 0.07 -0.16 0.13 -0.04 1.80 1.80 1uc4M1 ARG 39 HG2 0.05 0.00 0.00 -0.04 1.67 1.68 1uc4M1 ARG 39 HG3 0.05 0.02 0.02 -0.04 1.67 1.72 1uc4M1 ARG 39 HD2 0.08 0.00 -1.00 -0.04 3.22 2.25 1uc4M1 ARG 39 HD3 0.08 0.06 -0.08 -0.04 3.22 3.23 1uc4M1 VAL 40 H 0.05 0.25 0.14 -0.55 8.24 8.13 1uc4M1 VAL 40 HA 0.04 0.06 0.38 -0.75 4.13 3.86 1uc4M1 VAL 40 HB 0.02 0.01 0.07 -0.04 2.12 2.17 1uc4M1 VAL 40 HG13 -0.02 0.02 -0.05 -0.04 0.97 0.88 1uc4M1 VAL 40 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.88 1uc4M1 SER 41 H 0.07 0.04 -0.30 -0.55 8.46 7.72 1uc4M1 SER 41 HA 0.05 0.15 0.42 -0.75 4.49 4.35 1uc4M1 SER 41 HB2 0.05 0.05 0.06 -0.04 3.95 4.08 1uc4M1 SER 41 HB3 0.04 -0.00 0.06 -0.04 3.93 3.99 1uc4M1 ASP 42 H 0.12 0.48 -0.49 -0.55 8.40 7.96 1uc4M1 ASP 42 HA 0.07 0.17 0.62 -0.75 4.63 4.74 1uc4M1 ASP 42 HB2 0.20 0.10 0.04 -0.04 2.71 3.02 1uc4M1 ASP 42 HB3 0.02 -0.04 0.07 -0.04 2.70 2.71 1uc4M1 TYR 43 H 0.17 0.40 -0.31 -0.55 8.29 8.00 1uc4M1 TYR 43 HA -0.03 -0.16 0.53 -0.75 4.56 4.15 1uc4M1 TYR 43 HB2 0.03 -0.05 -0.03 -0.04 3.06 2.98 1uc4M1 TYR 43 HB3 0.01 0.22 0.13 -0.04 2.98 3.30 1uc4M1 TYR 43 HD2 0.01 0.04 -0.19 -0.04 7.15 6.97 1uc4M1 TYR 43 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 1uc4M1 PRO 44 HA -1.21 0.04 0.40 -0.51 4.44 3.16 1uc4M1 PRO 44 HB2 -0.32 -0.13 0.04 -0.04 2.28 1.83 1uc4M1 PRO 44 HB3 -0.63 0.04 0.10 -0.04 2.02 1.49 1uc4M1 PRO 44 HG2 -0.19 0.06 0.07 -0.04 2.03 1.93 1uc4M1 PRO 44 HG3 -0.42 0.06 0.02 -0.04 2.03 1.65 1uc4M1 PRO 44 HD2 -0.15 0.03 0.25 -0.04 3.68 3.76 1uc4M1 PRO 44 HD3 -0.02 0.26 0.36 -0.04 3.65 4.21 1uc4M1 LEU 45 H -0.25 0.15 0.15 -0.55 8.37 7.87 1uc4M1 LEU 45 HA -0.17 0.24 0.49 -0.75 4.35 4.16 1uc4M1 LEU 45 HB2 -0.05 -0.05 0.07 -0.04 1.64 1.57 1uc4M1 LEU 45 HB3 0.00 0.10 -0.02 -0.04 1.64 1.68 1uc4M1 LEU 45 HG 0.07 -0.07 0.02 -0.04 1.64 1.62 1uc4M1 LEU 45 HD13 0.15 0.00 -0.04 -0.04 0.93 1.00 1uc4M1 LEU 45 HD23 0.13 0.09 -0.05 -0.04 0.89 1.02 1uc4M1 ALA 46 H -0.18 0.03 -0.17 -0.55 8.40 7.53 1uc4M1 ALA 46 HA -0.09 0.08 0.32 -0.75 4.34 3.89 1uc4M1 ALA 46 HB3 -0.11 0.01 0.02 -0.04 1.41 1.29 1uc4M1 ASN 47 H -0.20 0.08 -0.49 -0.55 8.53 7.38 1uc4M1 ASN 47 HA -0.12 0.17 0.81 -0.75 4.76 4.87 1uc4M1 ASN 47 HB2 -0.16 0.06 0.04 -0.04 2.88 2.78 1uc4M1 ASN 47 HB3 -0.12 0.03 -0.02 -0.04 2.79 2.64 1uc4M1 ASN 47 HD21 -0.07 -0.02 -0.04 -0.04 7.03 6.85 1uc4M1 ASN 47 HD22 -0.08 0.04 -0.01 -0.04 7.74 7.65 1uc4M1 LYS 48 H -0.27 0.53 0.04 -0.55 8.42 8.17 1uc4M1 LYS 48 HA -0.38 0.11 0.67 -0.75 4.32 3.96 1uc4M1 LYS 48 HB2 -0.45 0.19 0.00 -0.04 1.87 1.58 1uc4M1 LYS 48 HB3 -0.82 -0.06 -0.03 -0.04 1.79 0.84 1uc4M1 LYS 48 HG2 -0.20 -0.09 -0.28 -0.04 1.46 0.84 1uc4M1 LYS 48 HG3 -0.15 0.04 -0.58 -0.04 1.46 0.73 1uc4M1 LYS 48 HD2 -0.20 0.02 -0.02 -0.04 1.69 1.45 1uc4M1 LYS 48 HD3 -0.21 -0.04 -0.10 -0.04 1.68 1.29 1uc4M1 LYS 48 HE2 -0.07 -0.08 -0.03 -0.04 2.99 2.76 1uc4M1 LYS 48 HE3 -0.09 -0.08 -0.09 -0.04 2.99 2.69 1uc4M1 HIS 49 H -0.40 0.27 0.06 -0.55 8.41 7.80 1uc4M1 HIS 49 HA -0.41 0.18 0.85 -0.75 4.63 4.50 1uc4M1 HIS 49 HB2 -1.43 -0.04 0.21 -0.04 3.26 1.97 1uc4M1 HIS 49 HB3 -2.21 -0.10 0.15 -0.04 3.20 0.99 1uc4M1 HIS 49 HD2 -0.96 0.08 0.02 -0.04 6.97 6.07 1uc4M1 HIS 49 HE1 -0.12 -0.01 -0.03 -0.04 7.75 7.55 1uc4M1 PRO 50 HA -0.03 0.02 0.36 -0.51 4.44 4.28 1uc4M1 PRO 50 HB2 -0.01 -0.03 0.03 -0.04 2.28 2.23 1uc4M1 PRO 50 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.02 1uc4M1 PRO 50 HG2 -0.07 0.02 -0.00 -0.04 2.03 1.94 1uc4M1 PRO 50 HG3 -0.09 0.37 -0.07 -0.04 2.03 2.19 1uc4M1 PRO 50 HD2 -0.09 0.05 0.01 -0.04 3.68 3.61 1uc4M1 PRO 50 HD3 -0.20 0.20 -0.62 -0.04 3.65 2.99 1uc4M1 GLU 51 H 0.05 0.14 -0.23 -0.55 8.60 8.01 1uc4M1 GLU 51 HA 0.11 0.07 0.42 -0.75 4.29 4.13 1uc4M1 GLU 51 HB2 0.16 0.04 0.04 -0.04 2.09 2.29 1uc4M1 GLU 51 HB3 0.11 -0.02 0.09 -0.04 1.99 2.12 1uc4M1 GLU 51 HG2 0.58 0.03 -0.10 -0.04 2.34 2.81 1uc4M1 GLU 51 HG3 0.26 0.02 -0.03 -0.04 2.34 2.56 1uc4M1 TRP 52 H 0.35 0.29 -0.30 -0.55 7.97 7.76 1uc4M1 TRP 52 HA 0.01 0.02 0.37 -0.75 4.62 4.26 1uc4M1 TRP 52 HB2 0.05 0.17 0.10 -0.04 3.23 3.51 1uc4M1 TRP 52 HB3 0.00 -0.09 0.05 -0.04 3.23 3.15 1uc4M1 TRP 52 HD1 0.02 -0.10 -0.09 -0.04 7.22 7.01 1uc4M1 TRP 52 HE1 -0.11 0.00 -0.01 -0.04 10.20 10.04 1uc4M1 TRP 52 HE3 -0.01 -0.05 0.01 -0.04 7.59 7.50 1uc4M1 TRP 52 HZ2 -0.51 0.02 -0.02 -0.04 7.44 6.88 1uc4M1 TRP 52 HZ3 -0.05 -0.10 0.00 -0.04 7.13 6.95 1uc4M1 TRP 52 HH2 -0.26 0.01 -0.04 -0.04 7.19 6.86 1uc4M1 VAL 53 H 0.17 0.36 -0.41 -0.55 8.24 7.82 1uc4M1 VAL 53 HA 0.10 0.02 0.68 -0.75 4.13 4.17 1uc4M1 VAL 53 HB 0.06 0.12 0.07 -0.04 2.12 2.33 1uc4M1 VAL 53 HG13 0.02 -0.01 0.07 -0.04 0.97 1.00 1uc4M1 VAL 53 HG23 0.06 -0.01 -0.07 -0.04 0.95 0.89 1uc4M1 LYS 54 H 0.05 0.22 0.24 -0.55 8.42 8.38 1uc4M1 LYS 54 HA 0.10 0.06 0.33 -0.75 4.32 4.06 1uc4M1 LYS 54 HB2 0.06 0.29 -0.26 -0.04 1.87 1.91 1uc4M1 LYS 54 HB3 0.05 -0.04 -0.02 -0.04 1.79 1.74 1uc4M1 LYS 54 HG2 0.07 -0.51 0.32 -0.04 1.46 1.29 1uc4M1 LYS 54 HG3 0.06 0.26 0.22 -0.04 1.46 1.95 1uc4M1 LYS 54 HD2 0.03 -0.05 0.16 -0.04 1.69 1.79 1uc4M1 LYS 54 HD3 0.03 0.12 0.06 -0.04 1.68 1.86 1uc4M1 LYS 54 HE2 0.03 -0.02 0.03 -0.04 2.99 2.99 1uc4M1 LYS 54 HE3 0.03 0.06 0.22 -0.04 2.99 3.26 1uc4M1 THR 55 H 0.09 0.05 0.18 -0.55 8.28 8.05 1uc4M1 THR 55 HA 0.06 0.27 0.91 -0.75 4.39 4.87 1uc4M1 THR 55 HB 0.18 0.14 0.13 -0.04 4.32 4.74 1uc4M1 THR 55 HG23 0.14 -0.02 -0.27 -0.04 1.22 1.03 1uc4M1 ALA 56 H 0.06 0.17 0.08 -0.55 8.40 8.17 1uc4M1 ALA 56 HA 0.03 0.04 0.43 -0.75 4.34 4.09 1uc4M1 ALA 56 HB3 0.03 0.05 0.17 -0.04 1.41 1.62 1uc4M1 THR 57 H 0.06 0.02 -0.87 -0.55 8.28 6.94 1uc4M1 THR 57 HA 0.02 0.13 0.50 -0.75 4.39 4.28 1uc4M1 THR 57 HB 0.00 0.04 0.11 -0.04 4.32 4.43 1uc4M1 THR 57 HG23 0.02 0.10 -0.34 -0.04 1.22 0.95 1uc4M1 ASN 58 H 0.04 0.36 0.18 -0.55 8.53 8.56 1uc4M1 ASN 58 HA 0.04 -0.13 0.52 -0.75 4.76 4.44 1uc4M1 ASN 58 HB2 0.01 0.02 0.05 -0.04 2.88 2.93 1uc4M1 ASN 58 HB3 0.02 -0.01 0.06 -0.04 2.79 2.82 1uc4M1 ASN 58 HD21 -0.00 -0.02 0.05 -0.04 7.03 7.02 1uc4M1 ASN 58 HD22 0.00 -0.04 0.03 -0.04 7.74 7.69 1uc4M1 LYS 59 H 0.05 0.04 0.10 -0.55 8.42 8.06 1uc4M1 LYS 59 HA -0.00 0.12 0.43 -0.75 4.32 4.12 1uc4M1 LYS 59 HB2 -0.07 -0.14 0.22 -0.04 1.87 1.83 1uc4M1 LYS 59 HB3 -0.06 0.29 0.11 -0.04 1.79 2.09 1uc4M1 LYS 59 HG2 0.06 -0.10 -0.19 -0.04 1.46 1.19 1uc4M1 LYS 59 HG3 -0.27 0.07 -0.09 -0.04 1.46 1.13 1uc4M1 LYS 59 HD2 -0.00 0.02 -1.22 -0.04 1.69 0.45 1uc4M1 LYS 59 HD3 0.03 -0.06 -0.31 -0.04 1.68 1.30 1uc4M1 LYS 59 HE2 -0.06 0.00 -0.12 -0.04 2.99 2.77 1uc4M1 LYS 59 HE3 -0.24 -0.03 -0.09 -0.04 2.99 2.59 1uc4M1 THR 60 H -0.01 0.29 0.16 -0.55 8.28 8.17 1uc4M1 THR 60 HA 0.09 0.30 0.69 -0.75 4.39 4.72 1uc4M1 THR 60 HB 0.03 -0.10 0.00 -0.04 4.32 4.21 1uc4M1 THR 60 HG23 0.05 -0.15 0.05 -0.04 1.22 1.13 1uc4M1 LEU 61 H 0.11 0.30 0.08 -0.55 8.37 8.32 1uc4M1 LEU 61 HA 0.39 0.12 0.35 -0.75 4.35 4.46 1uc4M1 LEU 61 HB2 0.06 0.01 0.04 -0.04 1.64 1.71 1uc4M1 LEU 61 HB3 0.04 0.04 0.04 -0.04 1.64 1.73 1uc4M1 LEU 61 HG 0.06 0.03 -0.01 -0.04 1.64 1.69 1uc4M1 LEU 61 HD13 -0.01 0.01 0.01 -0.04 0.93 0.89 1uc4M1 LEU 61 HD23 -0.05 0.00 -0.06 -0.04 0.89 0.74 1uc4M1 ASP 62 H 0.08 0.03 -0.33 -0.55 8.40 7.62 1uc4M1 ASP 62 HA 0.05 0.14 0.38 -0.75 4.63 4.45 1uc4M1 ASP 62 HB2 0.02 -0.02 -0.01 -0.04 2.71 2.65 1uc4M1 ASP 62 HB3 0.02 0.04 -0.03 -0.04 2.70 2.69 1uc4M1 ASP 63 H 0.00 0.13 -0.30 -0.55 8.40 7.69 1uc4M1 ASP 63 HA -0.06 0.05 0.36 -0.75 4.63 4.23 1uc4M1 ASP 63 HB2 -0.26 0.08 0.05 -0.04 2.71 2.54 1uc4M1 ASP 63 HB3 -0.18 0.03 0.14 -0.04 2.70 2.65 1uc4M1 PHE 64 H 0.14 0.29 -1.16 -0.55 8.34 7.05 1uc4M1 PHE 64 HA -0.00 0.15 0.75 -0.75 4.62 4.76 1uc4M1 PHE 64 HB2 -0.01 0.29 0.12 -0.04 3.15 3.52 1uc4M1 PHE 64 HB3 -0.01 -0.06 0.12 -0.04 3.06 3.07 1uc4M1 PHE 64 HD2 -0.00 -0.03 -0.07 -0.04 7.28 7.14 1uc4M1 PHE 64 HE2 -0.00 -0.08 -0.30 -0.04 7.38 6.96 1uc4M1 PHE 64 HZ -0.00 0.32 -0.07 -0.04 7.32 7.53 1uc4M1 THR 65 H -0.00 0.22 -0.24 -0.55 8.28 7.71 1uc4M1 THR 65 HA 0.05 0.25 0.86 -0.75 4.39 4.80 1uc4M1 THR 65 HB 0.01 -0.10 0.12 -0.04 4.32 4.31 1uc4M1 THR 65 HG23 0.02 0.08 -0.07 -0.04 1.22 1.21 1uc4M1 LEU 66 H 0.02 0.21 0.15 -0.55 8.37 8.21 1uc4M1 LEU 66 HA 0.02 0.13 0.38 -0.75 4.35 4.13 1uc4M1 LEU 66 HB2 0.01 -0.03 0.16 -0.04 1.64 1.74 1uc4M1 LEU 66 HB3 0.01 0.04 -0.02 -0.04 1.64 1.63 1uc4M1 LEU 66 HG 0.02 0.02 0.07 -0.04 1.64 1.70 1uc4M1 LEU 66 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1uc4M1 LEU 66 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 1uc4M1 GLU 67 H 0.00 0.10 -0.17 -0.55 8.60 7.99 1uc4M1 GLU 67 HA -0.00 0.08 0.38 -0.75 4.29 3.99 1uc4M1 GLU 67 HB2 -0.00 0.04 0.09 -0.04 2.09 2.17 1uc4M1 GLU 67 HB3 -0.01 -0.04 0.05 -0.04 1.99 1.95 1uc4M1 GLU 67 HG2 -0.01 0.03 -0.30 -0.04 2.34 2.01 1uc4M1 GLU 67 HG3 -0.01 0.01 -0.00 -0.04 2.34 2.30 1uc4M1 ASN 68 H -0.02 0.14 -0.23 -0.55 8.53 7.88 1uc4M1 ASN 68 HA -0.03 0.02 0.41 -0.75 4.76 4.41 1uc4M1 ASN 68 HB2 -0.07 0.12 0.07 -0.04 2.88 2.97 1uc4M1 ASN 68 HB3 -0.09 -0.00 -0.05 -0.04 2.79 2.61 1uc4M1 ASN 68 HD21 -0.06 -0.02 0.00 -0.04 7.03 6.91 1uc4M1 ASN 68 HD22 -0.09 0.06 -0.03 -0.04 7.74 7.63 1uc4M1 VAL 69 H 0.00 0.30 -0.40 -0.55 8.24 7.60 1uc4M1 VAL 69 HA 0.01 0.24 0.56 -0.75 4.13 4.19 1uc4M1 VAL 69 HB 0.02 0.08 0.16 -0.04 2.12 2.34 1uc4M1 VAL 69 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.89 1uc4M1 VAL 69 HG23 0.06 0.07 -0.11 -0.04 0.95 0.94 1uc4M1 LEU 70 H 0.00 0.49 0.00 -0.55 8.37 8.32 1uc4M1 LEU 70 HA 0.00 0.08 0.54 -0.75 4.35 4.22 1uc4M1 LEU 70 HB2 -0.00 0.04 0.19 -0.04 1.64 1.82 1uc4M1 LEU 70 HB3 0.00 -0.02 0.04 -0.04 1.64 1.62 1uc4M1 LEU 70 HG 0.01 0.22 0.05 -0.04 1.64 1.87 1uc4M1 LEU 70 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.82 1uc4M1 LEU 70 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 1uc4M1 SER 71 H -0.01 0.52 0.08 -0.55 8.46 8.51 1uc4M1 SER 71 HA -0.01 0.06 0.41 -0.75 4.49 4.20 1uc4M1 SER 71 HB2 -0.01 -0.00 0.10 -0.04 3.95 3.99 1uc4M1 SER 71 HB3 -0.01 -0.01 0.11 -0.04 3.93 3.98 1uc4M1 ASN 72 H -0.01 0.06 -1.09 -0.55 8.53 6.96 1uc4M1 ASN 72 HA -0.01 0.17 0.24 -0.75 4.76 4.41 1uc4M1 ASN 72 HB2 -0.01 0.24 0.06 -0.04 2.88 3.13 1uc4M1 ASN 72 HB3 -0.00 -0.12 0.16 -0.04 2.79 2.78 1uc4M1 ASN 72 HD21 0.00 -0.06 -0.02 -0.04 7.03 6.91 1uc4M1 ASN 72 HD22 -0.00 0.00 -0.17 -0.04 7.74 7.53 1uc4M1 LYS 73 H -0.03 0.20 -0.12 -0.55 8.42 7.93 1uc4M1 LYS 73 HA -0.03 0.09 0.48 -0.75 4.32 4.11 1uc4M1 LYS 73 HB2 -0.05 -0.08 0.09 -0.04 1.87 1.80 1uc4M1 LYS 73 HB3 -0.05 -0.02 0.10 -0.04 1.79 1.78 1uc4M1 LYS 73 HG2 -0.03 0.04 -0.01 -0.04 1.46 1.43 1uc4M1 LYS 73 HG3 -0.02 0.00 -0.09 -0.04 1.46 1.31 1uc4M1 LYS 73 HD2 -0.03 -0.07 -0.02 -0.04 1.69 1.53 1uc4M1 LYS 73 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 1uc4M1 LYS 73 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 1uc4M1 LYS 73 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1uc4M1 VAL 74 H -0.04 0.36 -0.36 -0.55 8.24 7.66 1uc4M1 VAL 74 HA -0.08 0.11 0.65 -0.75 4.13 4.05 1uc4M1 VAL 74 HB -0.08 -0.07 -0.20 -0.04 2.12 1.73 1uc4M1 VAL 74 HG13 -0.14 -0.01 -0.23 -0.04 0.97 0.55 1uc4M1 VAL 74 HG23 -0.28 0.05 -0.21 -0.04 0.95 0.47 1uc4M1 THR 75 H 0.01 0.11 0.01 -0.55 8.28 7.86 1uc4M1 THR 75 HA 0.03 0.32 0.89 -0.75 4.39 4.87 1uc4M1 THR 75 HB 0.02 -0.13 0.21 -0.04 4.32 4.37 1uc4M1 THR 75 HG23 0.00 0.07 -0.18 -0.04 1.22 1.06 1uc4M1 ALA 76 H 0.03 0.23 0.15 -0.55 8.40 8.26 1uc4M1 ALA 76 HA 0.04 0.13 0.41 -0.75 4.34 4.17 1uc4M1 ALA 76 HB3 0.02 0.03 0.09 -0.04 1.41 1.52 1uc4M1 GLN 77 H 0.03 0.08 -0.20 -0.55 8.47 7.83 1uc4M1 GLN 77 HA 0.03 0.11 0.36 -0.75 4.36 4.10 1uc4M1 GLN 77 HB2 0.02 -0.01 0.08 -0.04 2.15 2.19 1uc4M1 GLN 77 HB3 0.02 -0.05 -0.01 -0.04 2.02 1.94 1uc4M1 GLN 77 HG2 0.02 0.12 -0.11 -0.04 2.40 2.39 1uc4M1 GLN 77 HG3 0.02 0.01 0.09 -0.04 2.39 2.47 1uc4M1 GLN 77 HE21 0.01 -0.01 0.02 -0.04 6.97 6.94 1uc4M1 GLN 77 HE22 0.01 0.08 0.05 -0.04 7.69 7.79 1uc4M1 ASP 78 H 0.06 0.27 -0.75 -0.55 8.40 7.43 1uc4M1 ASP 78 HA 0.09 0.11 0.40 -0.75 4.63 4.47 1uc4M1 ASP 78 HB2 0.11 0.20 -0.02 -0.04 2.71 2.96 1uc4M1 ASP 78 HB3 0.05 -0.03 -0.01 -0.04 2.70 2.66 1uc4M1 MET 79 H 0.09 0.45 -0.33 -0.55 8.47 8.13 1uc4M1 MET 79 HA 0.04 0.16 0.88 -0.75 4.52 4.84 1uc4M1 MET 79 HB2 0.04 0.02 0.17 -0.04 2.15 2.33 1uc4M1 MET 79 HB3 -0.04 -0.03 0.12 -0.04 2.03 2.04 1uc4M1 MET 79 HG2 0.22 0.01 -0.20 -0.04 2.63 2.61 1uc4M1 MET 79 HG3 0.25 0.06 -0.31 -0.04 2.56 2.52 1uc4M1 MET 79 HE3 0.05 -0.00 -0.09 -0.04 2.10 2.02 1uc4M1 ARG 80 H 0.04 0.07 -0.23 -0.55 8.46 7.78 1uc4M1 ARG 80 HA -0.02 0.16 0.96 -0.75 4.34 4.69 1uc4M1 ARG 80 HB2 0.01 -0.04 0.08 -0.04 1.90 1.92 1uc4M1 ARG 80 HB3 -0.00 0.09 0.04 -0.04 1.80 1.89 1uc4M1 ARG 80 HG2 0.00 0.03 -0.11 -0.04 1.67 1.54 1uc4M1 ARG 80 HG3 0.02 0.01 -0.29 -0.04 1.67 1.37 1uc4M1 ARG 80 HD2 0.01 -0.06 -0.04 -0.04 3.22 3.10 1uc4M1 ARG 80 HD3 0.01 0.05 0.03 -0.04 3.22 3.28 1uc4M1 ILE 81 H -0.04 0.13 0.11 -0.55 8.25 7.91 1uc4M1 ILE 81 HA -0.03 0.02 0.43 -0.75 4.18 3.84 1uc4M1 ILE 81 HB -0.06 0.01 0.11 -0.04 1.89 1.91 1uc4M1 ILE 81 HG12 -0.05 0.11 -0.08 -0.04 1.49 1.42 1uc4M1 ILE 81 HG13 -0.05 -0.05 0.10 -0.04 1.21 1.17 1uc4M1 ILE 81 HG23 -0.05 0.01 -0.05 -0.04 0.93 0.80 1uc4M1 ILE 81 HD13 -0.10 -0.01 -0.04 -0.04 0.88 0.69 1uc4M1 THR 82 H -0.01 0.05 0.21 -0.55 8.28 7.98 1uc4M1 THR 82 HA -0.00 0.36 0.79 -0.75 4.39 4.79 1uc4M1 THR 82 HB 0.01 0.02 0.10 -0.04 4.32 4.41 1uc4M1 THR 82 HG23 0.02 0.06 -0.20 -0.04 1.22 1.05 1uc4M1 PRO 83 HA -0.01 0.05 0.52 -0.51 4.44 4.49 1uc4M1 PRO 83 HB2 0.00 0.00 0.01 -0.04 2.28 2.26 1uc4M1 PRO 83 HB3 -0.00 0.41 0.21 -0.04 2.02 2.59 1uc4M1 PRO 83 HG2 0.00 -0.06 0.10 -0.04 2.03 2.04 1uc4M1 PRO 83 HG3 0.01 0.15 0.09 -0.04 2.03 2.23 1uc4M1 PRO 83 HD2 0.00 0.08 0.24 -0.04 3.68 3.96 1uc4M1 PRO 83 HD3 -0.00 0.27 0.19 -0.04 3.65 4.06 1uc4M1 GLU 84 H -0.00 0.16 -0.20 -0.55 8.60 8.01 1uc4M1 GLU 84 HA -0.01 0.11 0.40 -0.75 4.29 4.04 1uc4M1 GLU 84 HB2 0.00 -0.05 0.06 -0.04 2.09 2.06 1uc4M1 GLU 84 HB3 -0.01 0.10 -0.01 -0.04 1.99 2.02 1uc4M1 GLU 84 HG2 -0.01 0.07 0.02 -0.04 2.34 2.37 1uc4M1 GLU 84 HG3 -0.02 0.03 0.03 -0.04 2.34 2.34 1uc4M1 THR 85 H -0.00 0.11 -0.23 -0.55 8.28 7.62 1uc4M1 THR 85 HA 0.04 0.12 0.46 -0.75 4.39 4.26 1uc4M1 THR 85 HB -0.02 0.11 0.17 -0.04 4.32 4.53 1uc4M1 THR 85 HG23 -0.02 -0.00 -0.08 -0.04 1.22 1.08 1uc4M1 LEU 86 H -0.03 0.45 -0.13 -0.55 8.37 8.11 1uc4M1 LEU 86 HA -0.16 -0.00 0.42 -0.75 4.35 3.86 1uc4M1 LEU 86 HB2 -0.03 0.08 0.15 -0.04 1.64 1.79 1uc4M1 LEU 86 HB3 -0.04 0.09 0.03 -0.04 1.64 1.68 1uc4M1 LEU 86 HG -0.10 -0.00 -0.05 -0.04 1.64 1.44 1uc4M1 LEU 86 HD13 -0.05 -0.01 -0.27 -0.04 0.93 0.57 1uc4M1 LEU 86 HD23 -0.27 -0.02 -0.01 -0.04 0.89 0.55 1uc4M1 ARG 87 H 0.00 0.52 -0.28 -0.55 8.46 8.15 1uc4M1 ARG 87 HA 0.05 0.03 0.50 -0.75 4.34 4.16 1uc4M1 ARG 87 HB2 0.00 0.13 0.16 -0.04 1.90 2.15 1uc4M1 ARG 87 HB3 0.01 -0.04 0.05 -0.04 1.80 1.79 1uc4M1 ARG 87 HG2 0.02 -0.06 0.04 -0.04 1.67 1.64 1uc4M1 ARG 87 HG3 0.02 0.03 0.04 -0.04 1.67 1.71 1uc4M1 ARG 87 HD2 0.00 0.01 -0.09 -0.04 3.22 3.10 1uc4M1 ARG 87 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16 1uc4M1 LEU 88 H 0.03 0.35 -0.34 -0.55 8.37 7.86 1uc4M1 LEU 88 HA 0.07 0.03 0.55 -0.75 4.35 4.25 1uc4M1 LEU 88 HB2 0.10 0.18 0.25 -0.04 1.64 2.12 1uc4M1 LEU 88 HB3 0.20 -0.08 0.02 -0.04 1.64 1.74 1uc4M1 LEU 88 HG 0.02 0.26 0.11 -0.04 1.64 1.99 1uc4M1 LEU 88 HD13 0.20 -0.02 -0.02 -0.04 0.93 1.05 1uc4M1 LEU 88 HD23 -0.02 -0.02 0.04 -0.04 0.89 0.85 1uc4M1 GLN 89 H 0.04 0.57 -0.01 -0.55 8.47 8.52 1uc4M1 GLN 89 HA 0.14 -0.00 0.36 -0.75 4.36 4.11 1uc4M1 GLN 89 HB2 -0.21 0.13 0.12 -0.04 2.15 2.15 1uc4M1 GLN 89 HB3 -0.07 -0.04 0.02 -0.04 2.02 1.89 1uc4M1 GLN 89 HG2 -0.02 0.19 0.07 -0.04 2.40 2.60 1uc4M1 GLN 89 HG3 -0.16 -0.02 -0.01 -0.04 2.39 2.16 1uc4M1 GLN 89 HE21 0.06 -0.13 0.02 -0.04 6.97 6.88 1uc4M1 GLN 89 HE22 0.00 0.03 -0.00 -0.04 7.69 7.68 1uc4M1 ALA 90 H 0.14 0.43 -0.41 -0.55 8.40 8.01 1uc4M1 ALA 90 HA 0.32 -0.02 0.46 -0.75 4.34 4.34 1uc4M1 ALA 90 HB3 0.14 0.06 0.08 -0.04 1.41 1.64 1uc4M1 SER 91 H 0.10 0.44 -0.28 -0.55 8.46 8.16 1uc4M1 SER 91 HA 0.05 -0.01 0.44 -0.75 4.49 4.22 1uc4M1 SER 91 HB2 0.05 0.04 0.21 -0.04 3.95 4.21 1uc4M1 SER 91 HB3 0.09 0.11 0.23 -0.04 3.93 4.31 1uc4M1 ILE 92 H 0.12 0.38 -0.28 -0.55 8.25 7.93 1uc4M1 ILE 92 HA 0.07 0.01 0.28 -0.75 4.18 3.79 1uc4M1 ILE 92 HB 0.14 0.09 0.04 -0.04 1.89 2.12 1uc4M1 ILE 92 HG12 0.16 -0.01 -0.47 -0.04 1.49 1.13 1uc4M1 ILE 92 HG13 0.16 0.22 -0.16 -0.04 1.21 1.40 1uc4M1 ILE 92 HG23 0.01 -0.04 -0.24 -0.04 0.93 0.62 1uc4M1 ILE 92 HD13 0.26 -0.04 -0.20 -0.04 0.88 0.87 1uc4M1 ALA 93 H 0.12 0.60 -0.18 -0.55 8.40 8.39 1uc4M1 ALA 93 HA -0.01 0.01 0.37 -0.75 4.34 3.96 1uc4M1 ALA 93 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1uc4M1 LYS 94 H 0.03 0.58 -0.23 -0.55 8.42 8.23 1uc4M1 LYS 94 HA -0.02 -0.09 0.20 -0.75 4.32 3.65 1uc4M1 LYS 94 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 1uc4M1 LYS 94 HB3 0.02 0.19 0.13 -0.04 1.79 2.09 1uc4M1 LYS 94 HG2 0.00 0.02 -0.16 -0.04 1.46 1.28 1uc4M1 LYS 94 HG3 -0.00 -0.10 -0.01 -0.04 1.46 1.30 1uc4M1 LYS 94 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1uc4M1 LYS 94 HD3 0.01 0.06 -0.02 -0.04 1.68 1.69 1uc4M1 LYS 94 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 1uc4M1 LYS 94 HE3 0.00 0.02 -0.03 -0.04 2.99 2.93 1uc4M1 ASP 95 H 0.02 0.58 -0.15 -0.55 8.40 8.31 1uc4M1 ASP 95 HA 0.01 0.03 0.42 -0.75 4.63 4.34 1uc4M1 ASP 95 HB2 0.03 0.20 0.21 -0.04 2.71 3.12 1uc4M1 ASP 95 HB3 0.02 0.03 0.17 -0.04 2.70 2.89 1uc4M1 ALA 96 H -0.01 0.40 -0.51 -0.55 8.40 7.73 1uc4M1 ALA 96 HA -0.03 0.06 0.56 -0.75 4.34 4.18 1uc4M1 ALA 96 HB3 -0.06 -0.01 0.13 -0.04 1.41 1.42 1uc4M1 GLY 97 H -0.02 0.50 -0.63 -0.55 8.43 7.74 1uc4M1 GLY 97 HA2 -0.02 0.02 0.31 -0.51 4.01 3.81 1uc4M1 GLY 97 HA3 -0.02 0.06 0.47 -0.51 4.01 4.01 1uc4M1 ARG 98 H -0.04 0.64 -0.16 -0.55 8.46 8.36 1uc4M1 ARG 98 HA -0.05 0.14 0.90 -0.75 4.34 4.58 1uc4M1 ARG 98 HB2 -0.08 0.03 0.12 -0.04 1.90 1.93 1uc4M1 ARG 98 HB3 -0.09 -0.16 0.08 -0.04 1.80 1.58 1uc4M1 ARG 98 HG2 -0.05 0.07 -0.17 -0.04 1.67 1.48 1uc4M1 ARG 98 HG3 -0.05 0.20 -0.30 -0.04 1.67 1.48 1uc4M1 ARG 98 HD2 -0.06 -0.02 -0.01 -0.04 3.22 3.09 1uc4M1 ARG 98 HD3 -0.06 -0.08 -0.01 -0.04 3.22 3.03 1uc4M1 ASP 99 H -0.04 0.31 -0.07 -0.55 8.40 8.05 1uc4M1 ASP 99 HA -0.04 0.10 0.37 -0.75 4.63 4.31 1uc4M1 ASP 99 HB2 -0.03 0.01 0.07 -0.04 2.71 2.72 1uc4M1 ASP 99 HB3 -0.02 0.02 -0.01 -0.04 2.70 2.65 1uc4M1 ARG 100 H -0.06 0.16 -0.07 -0.55 8.46 7.94 1uc4M1 ARG 100 HA -0.06 0.11 0.44 -0.75 4.34 4.08 1uc4M1 ARG 100 HB2 -0.06 -0.01 0.11 -0.04 1.90 1.90 1uc4M1 ARG 100 HB3 -0.07 0.06 -0.08 -0.04 1.80 1.67 1uc4M1 ARG 100 HG2 -0.02 0.06 0.01 -0.04 1.67 1.68 1uc4M1 ARG 100 HG3 -0.02 0.03 0.02 -0.04 1.67 1.65 1uc4M1 ARG 100 HD2 -0.03 -0.06 0.02 -0.04 3.22 3.11 1uc4M1 ARG 100 HD3 -0.01 0.07 -0.00 -0.04 3.22 3.23 1uc4M1 LEU 101 H -0.14 0.11 -0.26 -0.55 8.37 7.54 1uc4M1 LEU 101 HA -0.33 0.05 0.34 -0.75 4.35 3.66 1uc4M1 LEU 101 HB2 -0.21 -0.00 0.07 -0.04 1.64 1.45 1uc4M1 LEU 101 HB3 -0.23 0.19 0.06 -0.04 1.64 1.61 1uc4M1 LEU 101 HG -0.92 -0.00 -0.20 -0.04 1.64 0.48 1uc4M1 LEU 101 HD13 -0.50 -0.01 0.02 -0.04 0.93 0.40 1uc4M1 LEU 101 HD23 -0.11 0.01 -0.01 -0.04 0.89 0.74 1uc4M1 ALA 102 H -0.16 0.38 -0.33 -0.55 8.40 7.75 1uc4M1 ALA 102 HA -0.10 -0.00 0.46 -0.75 4.34 3.94 1uc4M1 ALA 102 HB3 -0.03 0.04 0.09 -0.04 1.41 1.48 1uc4M1 MET 103 H -0.08 0.55 -0.12 -0.55 8.47 8.27 1uc4M1 MET 103 HA -0.02 -0.01 0.41 -0.75 4.52 4.14 1uc4M1 MET 103 HB2 -0.04 0.03 0.13 -0.04 2.15 2.24 1uc4M1 MET 103 HB3 -0.06 0.14 0.18 -0.04 2.03 2.26 1uc4M1 MET 103 HG2 -0.02 0.00 -0.02 -0.04 2.63 2.55 1uc4M1 MET 103 HG3 -0.06 -0.02 -0.18 -0.04 2.56 2.25 1uc4M1 MET 103 HE3 0.01 0.01 -0.01 -0.04 2.10 2.06 1uc4M1 ASN 104 H -0.15 0.58 -0.19 -0.55 8.53 8.23 1uc4M1 ASN 104 HA -0.09 -0.01 0.41 -0.75 4.76 4.32 1uc4M1 ASN 104 HB2 -0.13 -0.01 0.07 -0.04 2.88 2.77 1uc4M1 ASN 104 HB3 -0.28 0.21 0.21 -0.04 2.79 2.88 1uc4M1 ASN 104 HD21 0.06 -0.01 -0.06 -0.04 7.03 6.98 1uc4M1 ASN 104 HD22 -0.15 -0.00 -0.01 -0.04 7.74 7.54 1uc4M1 PHE 105 H -0.11 0.59 -0.08 -0.55 8.34 8.19 1uc4M1 PHE 105 HA -0.02 -0.02 0.38 -0.75 4.62 4.20 1uc4M1 PHE 105 HB2 -0.01 0.11 0.16 -0.04 3.15 3.38 1uc4M1 PHE 105 HB3 -0.00 0.05 0.05 -0.04 3.06 3.12 1uc4M1 PHE 105 HD2 -0.00 -0.04 -0.28 -0.04 7.28 6.91 1uc4M1 PHE 105 HE2 0.00 -0.00 -0.07 -0.04 7.38 7.27 1uc4M1 PHE 105 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.23 1uc4M1 GLU 106 H 0.07 0.51 -0.30 -0.55 8.60 8.34 1uc4M1 GLU 106 HA 0.05 0.02 0.46 -0.75 4.29 4.07 1uc4M1 GLU 106 HB2 0.01 0.16 0.20 -0.04 2.09 2.42 1uc4M1 GLU 106 HB3 0.01 -0.08 0.02 -0.04 1.99 1.90 1uc4M1 GLU 106 HG2 0.05 0.18 0.02 -0.04 2.34 2.56 1uc4M1 GLU 106 HG3 0.02 -0.04 -0.03 -0.04 2.34 2.24 1uc4M1 ARG 107 H -0.01 0.61 -0.05 -0.55 8.46 8.46 1uc4M1 ARG 107 HA -0.03 -0.08 0.44 -0.75 4.34 3.91 1uc4M1 ARG 107 HB2 -0.09 0.18 0.15 -0.04 1.90 2.09 1uc4M1 ARG 107 HB3 -0.13 -0.06 0.01 -0.04 1.80 1.59 1uc4M1 ARG 107 HG2 -0.10 -0.16 -0.05 -0.04 1.67 1.32 1uc4M1 ARG 107 HG3 -0.09 0.25 0.05 -0.04 1.67 1.83 1uc4M1 ARG 107 HD2 -0.47 -0.04 -0.07 -0.04 3.22 2.60 1uc4M1 ARG 107 HD3 -0.30 -0.01 -0.09 -0.04 3.22 2.78 1uc4M1 ALA 108 H 0.03 0.52 -0.24 -0.55 8.40 8.17 1uc4M1 ALA 108 HA -0.01 0.02 0.39 -0.75 4.34 3.98 1uc4M1 ALA 108 HB3 0.04 0.04 0.06 -0.04 1.41 1.50 1uc4M1 ALA 109 H 0.02 0.59 -0.15 -0.55 8.40 8.32 1uc4M1 ALA 109 HA -0.01 -0.05 0.37 -0.75 4.34 3.89 1uc4M1 ALA 109 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 1uc4M1 GLU 110 H 0.00 0.36 -0.32 -0.55 8.60 8.10 1uc4M1 GLU 110 HA 0.01 0.08 0.46 -0.75 4.29 4.09 1uc4M1 GLU 110 HB2 -0.00 0.15 0.19 -0.04 2.09 2.38 1uc4M1 GLU 110 HB3 0.02 -0.08 0.03 -0.04 1.99 1.91 1uc4M1 GLU 110 HG2 0.02 0.08 0.08 -0.04 2.34 2.48 1uc4M1 GLU 110 HG3 0.01 0.23 0.11 -0.04 2.34 2.65 1uc4M1 LEU 111 H -0.02 0.49 -0.08 -0.55 8.37 8.21 1uc4M1 LEU 111 HA -0.08 -0.02 0.41 -0.75 4.35 3.91 1uc4M1 LEU 111 HB2 -0.04 0.09 0.14 -0.04 1.64 1.79 1uc4M1 LEU 111 HB3 -0.06 -0.04 0.09 -0.04 1.64 1.59 1uc4M1 LEU 111 HG -0.04 0.17 0.08 -0.04 1.64 1.81 1uc4M1 LEU 111 HD13 -0.04 -0.03 -0.07 -0.04 0.93 0.75 1uc4M1 LEU 111 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 1uc4M1 THR 112 H -0.03 0.37 -0.50 -0.55 8.28 7.58 1uc4M1 THR 112 HA -0.04 0.01 0.37 -0.75 4.39 3.97 1uc4M1 THR 112 HB -0.02 -0.01 0.08 -0.04 4.32 4.33 1uc4M1 THR 112 HG23 -0.03 0.00 -0.08 -0.04 1.22 1.07 1uc4M1 ALA 113 H -0.04 0.39 -0.33 -0.55 8.40 7.88 1uc4M1 ALA 113 HA 0.01 0.06 0.56 -0.75 4.34 4.22 1uc4M1 ALA 113 HB3 0.09 0.01 0.14 -0.04 1.41 1.61 1uc4M1 VAL 114 H -0.19 0.35 -0.28 -0.55 8.24 7.57 1uc4M1 VAL 114 HA -0.82 0.11 0.64 -0.75 4.13 3.30 1uc4M1 VAL 114 HB -0.21 0.08 0.11 -0.04 2.12 2.06 1uc4M1 VAL 114 HG13 -0.28 -0.00 -0.15 -0.04 0.97 0.49 1uc4M1 VAL 114 HG23 -0.51 -0.01 -0.02 -0.04 0.95 0.37 1uc4M1 PRO 115 HA -0.03 0.10 0.44 -0.51 4.44 4.45 1uc4M1 PRO 115 HB2 0.01 -0.18 0.09 -0.04 2.28 2.15 1uc4M1 PRO 115 HB3 0.02 0.03 0.12 -0.04 2.02 2.14 1uc4M1 PRO 115 HG2 0.10 0.03 0.11 -0.04 2.03 2.22 1uc4M1 PRO 115 HG3 0.05 0.14 0.10 -0.04 2.03 2.29 1uc4M1 PRO 115 HD2 -0.11 -0.01 0.21 -0.04 3.68 3.73 1uc4M1 PRO 115 HD3 -0.17 0.39 0.35 -0.04 3.65 4.19 1uc4M1 ASP 116 H -0.01 0.20 0.19 -0.55 8.40 8.22 1uc4M1 ASP 116 HA -0.02 0.14 0.37 -0.75 4.63 4.36 1uc4M1 ASP 116 HB2 -0.00 -0.06 0.16 -0.04 2.71 2.77 1uc4M1 ASP 116 HB3 -0.00 0.02 0.01 -0.04 2.70 2.69 1uc4M1 ASP 117 H 0.01 0.12 -0.12 -0.55 8.40 7.85 1uc4M1 ASP 117 HA 0.02 0.07 0.40 -0.75 4.63 4.37 1uc4M1 ASP 117 HB2 0.02 0.05 -0.02 -0.04 2.71 2.72 1uc4M1 ASP 117 HB3 0.02 0.03 0.08 -0.04 2.70 2.79 1uc4M1 ARG 118 H 0.00 0.21 -0.31 -0.55 8.46 7.81 1uc4M1 ARG 118 HA 0.03 0.04 0.47 -0.75 4.34 4.12 1uc4M1 ARG 118 HB2 0.03 -0.04 0.08 -0.04 1.90 1.93 1uc4M1 ARG 118 HB3 -0.05 0.19 0.06 -0.04 1.80 1.95 1uc4M1 ARG 118 HG2 0.08 0.04 -0.01 -0.04 1.67 1.73 1uc4M1 ARG 118 HG3 -0.01 -0.00 -0.13 -0.04 1.67 1.49 1uc4M1 ARG 118 HD2 0.04 -0.08 0.11 -0.04 3.22 3.24 1uc4M1 ARG 118 HD3 0.06 0.00 0.02 -0.04 3.22 3.26 1uc4M1 ILE 119 H -0.02 0.54 -0.20 -0.55 8.25 8.02 1uc4M1 ILE 119 HA -0.00 0.00 0.35 -0.75 4.18 3.78 1uc4M1 ILE 119 HB -0.01 0.20 0.18 -0.04 1.89 2.21 1uc4M1 ILE 119 HG12 -0.06 0.14 -0.25 -0.04 1.49 1.28 1uc4M1 ILE 119 HG13 -0.05 0.01 -0.06 -0.04 1.21 1.07 1uc4M1 ILE 119 HG23 -0.00 -0.02 -0.15 -0.04 0.93 0.71 1uc4M1 ILE 119 HD13 -0.06 0.00 -0.01 -0.04 0.88 0.77 1uc4M1 LEU 120 H 0.03 0.48 -0.14 -0.55 8.37 8.19 1uc4M1 LEU 120 HA 0.14 0.02 0.41 -0.75 4.35 4.16 1uc4M1 LEU 120 HB2 0.05 0.14 0.12 -0.04 1.64 1.90 1uc4M1 LEU 120 HB3 0.08 -0.03 0.03 -0.04 1.64 1.67 1uc4M1 LEU 120 HG 0.03 0.09 0.04 -0.04 1.64 1.76 1uc4M1 LEU 120 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.87 1uc4M1 LEU 120 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.90 1uc4M1 GLU 121 H 0.04 0.34 -0.36 -0.55 8.60 8.08 1uc4M1 GLU 121 HA 0.03 0.03 0.44 -0.75 4.29 4.03 1uc4M1 GLU 121 HB2 0.03 0.10 0.25 -0.04 2.09 2.44 1uc4M1 GLU 121 HB3 0.03 -0.04 -0.03 -0.04 1.99 1.91 1uc4M1 GLU 121 HG2 0.03 -0.03 0.03 -0.04 2.34 2.32 1uc4M1 GLU 121 HG3 0.03 0.06 0.04 -0.04 2.34 2.43 1uc4M1 ILE 122 H 0.05 0.62 -0.05 -0.55 8.25 8.33 1uc4M1 ILE 122 HA 0.04 0.01 0.42 -0.75 4.18 3.90 1uc4M1 ILE 122 HB 0.06 0.10 0.12 -0.04 1.89 2.12 1uc4M1 ILE 122 HG12 0.04 -0.06 0.00 -0.04 1.49 1.44 1uc4M1 ILE 122 HG13 0.04 0.13 0.06 -0.04 1.21 1.40 1uc4M1 ILE 122 HG23 0.07 -0.02 -0.12 -0.04 0.93 0.82 1uc4M1 ILE 122 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.78 1uc4M1 TYR 123 H 0.17 0.56 -0.16 -0.55 8.29 8.31 1uc4M1 TYR 123 HA 0.04 0.01 0.37 -0.75 4.56 4.23 1uc4M1 TYR 123 HB2 0.02 -0.01 0.07 -0.04 3.06 3.10 1uc4M1 TYR 123 HB3 0.02 0.07 0.15 -0.04 2.98 3.18 1uc4M1 TYR 123 HD2 0.03 -0.00 -0.01 -0.04 7.15 7.12 1uc4M1 TYR 123 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.77 1uc4M1 ASN 124 H -0.01 0.54 -0.15 -0.55 8.53 8.37 1uc4M1 ASN 124 HA -0.40 0.01 0.40 -0.75 4.76 4.02 1uc4M1 ASN 124 HB2 -0.03 0.12 0.17 -0.04 2.88 3.10 1uc4M1 ASN 124 HB3 -0.06 -0.03 0.00 -0.04 2.79 2.65 1uc4M1 ASN 124 HD21 0.08 -0.13 0.01 -0.04 7.03 6.95 1uc4M1 ASN 124 HD22 0.05 0.27 0.01 -0.04 7.74 8.02 1uc4M1 ALA 125 H -0.03 0.47 -0.26 -0.55 8.40 8.03 1uc4M1 ALA 125 HA -0.01 -0.01 0.31 -0.75 4.34 3.87 1uc4M1 ALA 125 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 1uc4M1 LEU 126 H -0.04 0.38 -0.46 -0.55 8.37 7.71 1uc4M1 LEU 126 HA 0.09 0.01 0.57 -0.75 4.35 4.27 1uc4M1 LEU 126 HB2 0.06 0.17 0.10 -0.04 1.64 1.92 1uc4M1 LEU 126 HB3 0.12 -0.09 0.08 -0.04 1.64 1.70 1uc4M1 LEU 126 HG 0.03 0.13 -0.00 -0.04 1.64 1.76 1uc4M1 LEU 126 HD13 0.16 -0.04 -0.06 -0.04 0.93 0.95 1uc4M1 LEU 126 HD23 -0.12 -0.03 -0.02 -0.04 0.89 0.69 1uc4M1 ARG 127 H -0.12 0.39 -0.34 -0.55 8.46 7.84 1uc4M1 ARG 127 HA -0.09 0.03 0.54 -0.75 4.34 4.07 1uc4M1 ARG 127 HB2 -0.14 0.10 0.09 -0.04 1.90 1.91 1uc4M1 ARG 127 HB3 -0.12 -0.05 0.11 -0.04 1.80 1.70 1uc4M1 ARG 127 HG2 -0.39 -0.07 -0.01 -0.04 1.67 1.17 1uc4M1 ARG 127 HG3 -0.51 0.22 0.13 -0.04 1.67 1.47 1uc4M1 ARG 127 HD2 -0.80 -0.08 -0.09 -0.04 3.22 2.20 1uc4M1 ARG 127 HD3 -0.24 0.01 0.04 -0.04 3.22 3.00 1uc4M1 PRO 128 HA -0.48 0.10 0.48 -0.51 4.44 4.04 1uc4M1 PRO 128 HB2 -0.21 -0.02 0.06 -0.04 2.28 2.07 1uc4M1 PRO 128 HB3 -0.72 0.04 0.08 -0.04 2.02 1.37 1uc4M1 PRO 128 HG2 -0.15 -0.00 0.09 -0.04 2.03 1.93 1uc4M1 PRO 128 HG3 -0.27 0.06 0.11 -0.04 2.03 1.89 1uc4M1 PRO 128 HD2 -0.10 0.07 0.18 -0.04 3.68 3.79 1uc4M1 PRO 128 HD3 -0.11 0.12 0.25 -0.04 3.65 3.87 1uc4M1 TYR 129 H -0.47 0.55 0.10 -0.55 8.29 7.92 1uc4M1 TYR 129 HA -0.02 -0.05 -0.33 -0.75 4.56 3.41 1uc4M1 TYR 129 HB2 -0.03 0.18 -0.08 -0.04 3.06 3.10 1uc4M1 TYR 129 HB3 -0.02 -0.19 0.08 -0.04 2.98 2.81 1uc4M1 TYR 129 HD2 -0.03 0.13 -0.23 -0.04 7.15 6.98 1uc4M1 TYR 129 HE2 -0.04 0.15 -0.12 -0.04 6.85 6.80 1uc4M1 ARG 130 H 0.01 0.40 -0.26 -0.55 8.46 8.06 1uc4M1 ARG 130 HA 0.04 0.11 0.75 -0.75 4.34 4.49 1uc4M1 ARG 130 HB2 0.00 0.22 0.08 -0.04 1.90 2.16 1uc4M1 ARG 130 HB3 0.00 -0.15 -0.02 -0.04 1.80 1.60 1uc4M1 ARG 130 HG2 -0.02 0.17 -0.41 -0.04 1.67 1.38 1uc4M1 ARG 130 HG3 -0.05 0.21 -0.00 -0.04 1.67 1.78 1uc4M1 ARG 130 HD2 0.00 -0.10 -0.04 -0.04 3.22 3.05 1uc4M1 ARG 130 HD3 0.03 0.02 -0.18 -0.04 3.22 3.05 1uc4M1 SER 131 H 0.06 0.18 0.12 -0.55 8.46 8.28 1uc4M1 SER 131 HA 0.03 0.24 1.10 -0.75 4.49 5.11 1uc4M1 SER 131 HB2 0.04 0.04 -0.01 -0.04 3.95 3.99 1uc4M1 SER 131 HB3 0.02 -0.17 0.11 -0.04 3.93 3.85 1uc4M1 THR 132 H 0.02 0.09 0.20 -0.55 8.28 8.05 1uc4M1 THR 132 HA 0.04 0.23 0.75 -0.75 4.39 4.66 1uc4M1 THR 132 HB 0.02 -0.02 0.16 -0.04 4.32 4.44 1uc4M1 THR 132 HG23 0.02 0.07 0.01 -0.04 1.22 1.28 1uc4M1 LYS 133 H 0.02 0.23 0.16 -0.55 8.42 8.28 1uc4M1 LYS 133 HA -0.00 0.15 0.40 -0.75 4.32 4.11 1uc4M1 LYS 133 HB2 0.02 0.09 0.14 -0.04 1.87 2.08 1uc4M1 LYS 133 HB3 0.01 -0.04 0.14 -0.04 1.79 1.85 1uc4M1 LYS 133 HG2 -0.01 -0.06 -0.18 -0.04 1.46 1.17 1uc4M1 LYS 133 HG3 -0.01 0.07 -0.01 -0.04 1.46 1.47 1uc4M1 LYS 133 HD2 0.00 0.05 0.01 -0.04 1.69 1.71 1uc4M1 LYS 133 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.60 1uc4M1 LYS 133 HE2 -0.01 -0.04 -0.06 -0.04 2.99 2.83 1uc4M1 LYS 133 HE3 -0.01 0.03 -0.13 -0.04 2.99 2.83 1uc4M1 GLU 134 H 0.01 0.12 -0.08 -0.55 8.60 8.10 1uc4M1 GLU 134 HA -0.00 0.09 0.37 -0.75 4.29 3.99 1uc4M1 GLU 134 HB2 0.00 0.03 0.10 -0.04 2.09 2.19 1uc4M1 GLU 134 HB3 0.01 -0.00 0.03 -0.04 1.99 1.99 1uc4M1 GLU 134 HG2 0.00 0.05 -0.01 -0.04 2.34 2.34 1uc4M1 GLU 134 HG3 0.00 0.01 -0.12 -0.04 2.34 2.19 1uc4M1 GLU 135 H 0.01 0.06 -0.29 -0.55 8.60 7.83 1uc4M1 GLU 135 HA 0.01 0.07 0.41 -0.75 4.29 4.03 1uc4M1 GLU 135 HB2 0.01 0.01 0.14 -0.04 2.09 2.21 1uc4M1 GLU 135 HB3 0.01 0.08 0.06 -0.04 1.99 2.10 1uc4M1 GLU 135 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 1uc4M1 GLU 135 HG3 0.01 -0.11 0.07 -0.04 2.34 2.26 1uc4M1 LEU 136 H -0.01 0.40 -0.28 -0.55 8.37 7.94 1uc4M1 LEU 136 HA -0.03 0.09 0.51 -0.75 4.35 4.17 1uc4M1 LEU 136 HB2 -0.06 0.11 0.18 -0.04 1.64 1.82 1uc4M1 LEU 136 HB3 -0.11 0.00 -0.01 -0.04 1.64 1.48 1uc4M1 LEU 136 HG -0.02 0.03 -0.04 -0.04 1.64 1.56 1uc4M1 LEU 136 HD13 -0.17 0.00 -0.10 -0.04 0.93 0.62 1uc4M1 LEU 136 HD23 -0.06 0.05 -0.11 -0.04 0.89 0.74 1uc4M1 LEU 137 H -0.02 0.52 -0.00 -0.55 8.37 8.32 1uc4M1 LEU 137 HA -0.02 0.02 0.42 -0.75 4.35 4.02 1uc4M1 LEU 137 HB2 -0.01 0.09 0.12 -0.04 1.64 1.79 1uc4M1 LEU 137 HB3 -0.01 -0.03 0.05 -0.04 1.64 1.61 1uc4M1 LEU 137 HG -0.02 0.19 0.04 -0.04 1.64 1.80 1uc4M1 LEU 137 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1uc4M1 LEU 137 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 1uc4M1 ALA 138 H -0.00 0.43 -0.36 -0.55 8.40 7.93 1uc4M1 ALA 138 HA 0.01 0.01 0.43 -0.75 4.34 4.03 1uc4M1 ALA 138 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 1uc4M1 ILE 139 H 0.01 0.37 -0.30 -0.55 8.25 7.78 1uc4M1 ILE 139 HA 0.04 0.02 0.44 -0.75 4.18 3.92 1uc4M1 ILE 139 HB 0.01 0.19 0.21 -0.04 1.89 2.26 1uc4M1 ILE 139 HG12 0.03 -0.07 0.02 -0.04 1.49 1.43 1uc4M1 ILE 139 HG13 0.01 0.27 0.14 -0.04 1.21 1.60 1uc4M1 ILE 139 HG23 0.04 -0.02 -0.11 -0.04 0.93 0.80 1uc4M1 ILE 139 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.81 1uc4M1 ALA 140 H 0.01 0.49 -0.15 -0.55 8.40 8.21 1uc4M1 ALA 140 HA 0.04 -0.01 0.43 -0.75 4.34 4.04 1uc4M1 ALA 140 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1uc4M1 ASP 141 H 0.01 0.63 -0.09 -0.55 8.40 8.40 1uc4M1 ASP 141 HA 0.01 -0.01 0.37 -0.75 4.63 4.25 1uc4M1 ASP 141 HB2 0.01 0.11 0.14 -0.04 2.71 2.93 1uc4M1 ASP 141 HB3 0.00 -0.04 0.02 -0.04 2.70 2.64 1uc4M1 ASP 142 H 0.03 0.53 -0.30 -0.55 8.40 8.11 1uc4M1 ASP 142 HA -0.00 -0.01 0.42 -0.75 4.63 4.28 1uc4M1 ASP 142 HB2 0.03 0.07 0.13 -0.04 2.71 2.90 1uc4M1 ASP 142 HB3 0.07 0.14 0.15 -0.04 2.70 3.02 1uc4M1 LEU 143 H 0.08 0.63 -0.10 -0.55 8.37 8.43 1uc4M1 LEU 143 HA 0.28 0.01 0.37 -0.75 4.35 4.26 1uc4M1 LEU 143 HB2 0.07 0.13 0.19 -0.04 1.64 2.00 1uc4M1 LEU 143 HB3 0.09 -0.06 -0.03 -0.04 1.64 1.60 1uc4M1 LEU 143 HG 0.09 0.16 0.00 -0.04 1.64 1.85 1uc4M1 LEU 143 HD13 0.06 -0.05 -0.21 -0.04 0.93 0.70 1uc4M1 LEU 143 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.85 1uc4M1 GLU 144 H 0.05 0.59 -0.18 -0.55 8.60 8.51 1uc4M1 GLU 144 HA 0.05 -0.09 0.26 -0.75 4.29 3.75 1uc4M1 GLU 144 HB2 0.03 -0.02 -0.01 -0.04 2.09 2.04 1uc4M1 GLU 144 HB3 0.02 0.10 0.10 -0.04 1.99 2.17 1uc4M1 GLU 144 HG2 0.01 0.05 -0.26 -0.04 2.34 2.10 1uc4M1 GLU 144 HG3 0.02 -0.08 -0.09 -0.04 2.34 2.15 1uc4M1 SER 145 H 0.00 0.70 0.05 -0.55 8.46 8.66 1uc4M1 SER 145 HA -0.02 0.09 0.54 -0.75 4.49 4.34 1uc4M1 SER 145 HB2 -0.03 -0.03 0.05 -0.04 3.95 3.91 1uc4M1 SER 145 HB3 -0.01 -0.04 0.10 -0.04 3.93 3.94 1uc4M1 ARG 146 H -0.09 0.57 0.01 -0.55 8.46 8.41 1uc4M1 ARG 146 HA -0.21 0.15 0.77 -0.75 4.34 4.30 1uc4M1 ARG 146 HB2 -0.23 -0.09 0.09 -0.04 1.90 1.63 1uc4M1 ARG 146 HB3 -0.40 0.21 0.14 -0.04 1.80 1.71 1uc4M1 ARG 146 HG2 -1.62 0.04 -0.20 -0.04 1.67 -0.15 1uc4M1 ARG 146 HG3 -0.43 -0.02 0.09 -0.04 1.67 1.27 1uc4M1 ARG 146 HD2 -0.29 -0.02 -0.03 -0.04 3.22 2.85 1uc4M1 ARG 146 HD3 -0.28 -0.02 -0.01 -0.04 3.22 2.87 1uc4M1 TYR 147 H -0.01 0.22 -0.12 -0.55 8.29 7.83 1uc4M1 TYR 147 HA 0.01 0.26 0.98 -0.75 4.56 5.05 1uc4M1 TYR 147 HB2 0.01 0.06 0.11 -0.04 3.06 3.20 1uc4M1 TYR 147 HB3 0.01 -0.01 0.08 -0.04 2.98 3.02 1uc4M1 TYR 147 HD2 0.01 0.01 -0.07 -0.04 7.15 7.06 1uc4M1 TYR 147 HE2 0.01 0.00 -0.02 -0.04 6.85 6.80 1uc4M1 GLN 148 H 0.04 0.24 -0.16 -0.55 8.47 8.05 1uc4M1 GLN 148 HA 0.03 0.17 0.39 -0.75 4.36 4.20 1uc4M1 GLN 148 HB2 0.05 0.18 0.23 -0.04 2.15 2.58 1uc4M1 GLN 148 HB3 0.03 -0.11 0.21 -0.04 2.02 2.11 1uc4M1 GLN 148 HG2 0.03 0.01 -0.62 -0.04 2.40 1.77 1uc4M1 GLN 148 HG3 0.02 -0.04 -0.09 -0.04 2.39 2.23 1uc4M1 GLN 148 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.94 1uc4M1 GLN 148 HE22 -0.02 0.03 -0.31 -0.04 7.69 7.35 1uc4M1 ALA 149 H 0.11 0.51 -0.31 -0.55 8.40 8.16 1uc4M1 ALA 149 HA 0.04 0.10 0.60 -0.75 4.34 4.33 1uc4M1 ALA 149 HB3 0.07 0.01 -0.01 -0.04 1.41 1.44 1uc4M1 LYS 150 H 0.03 0.53 -0.02 -0.55 8.42 8.40 1uc4M1 LYS 150 HA 0.03 0.07 0.33 -0.75 4.32 3.99 1uc4M1 LYS 150 HB2 0.02 0.04 0.14 -0.04 1.87 2.02 1uc4M1 LYS 150 HB3 0.02 0.00 -0.06 -0.04 1.79 1.72 1uc4M1 LYS 150 HG2 0.02 0.04 0.01 -0.04 1.46 1.48 1uc4M1 LYS 150 HG3 0.02 -0.02 -0.01 -0.04 1.46 1.41 1uc4M1 LYS 150 HD2 0.03 -0.17 -0.31 -0.04 1.69 1.20 1uc4M1 LYS 150 HD3 0.02 0.22 0.00 -0.04 1.68 1.89 1uc4M1 LYS 150 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1uc4M1 LYS 150 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.86 1uc4M1 ILE 151 H 0.02 0.17 -0.05 -0.55 8.25 7.85 1uc4M1 ILE 151 HA 0.04 0.10 0.41 -0.75 4.18 3.97 1uc4M1 ILE 151 HB 0.00 -0.02 0.06 -0.04 1.89 1.89 1uc4M1 ILE 151 HG12 0.02 0.03 0.02 -0.04 1.49 1.51 1uc4M1 ILE 151 HG13 0.02 -0.05 0.07 -0.04 1.21 1.21 1uc4M1 ILE 151 HG23 -0.01 0.02 -0.11 -0.04 0.93 0.79 1uc4M1 ILE 151 HD13 0.00 0.03 -0.05 -0.04 0.88 0.83 1uc4M1 CYS 152 H 0.02 0.11 -0.22 -0.55 8.50 7.87 1uc4M1 CYS 152 HA 0.06 0.06 0.35 -0.75 4.58 4.29 1uc4M1 CYS 152 HB2 0.04 0.08 0.02 -0.04 2.97 3.06 1uc4M1 CYS 152 HB3 0.05 0.04 -0.03 -0.04 2.97 2.98 1uc4M1 ALA 153 H 0.06 0.50 -0.30 -0.55 8.40 8.11 1uc4M1 ALA 153 HA 0.06 -0.00 0.44 -0.75 4.34 4.09 1uc4M1 ALA 153 HB3 0.04 0.03 0.07 -0.04 1.41 1.50 1uc4M1 ALA 154 H 0.06 0.60 -0.12 -0.55 8.40 8.39 1uc4M1 ALA 154 HA 0.03 -0.01 0.43 -0.75 4.34 4.03 1uc4M1 ALA 154 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 1uc4M1 PHE 155 H 0.20 0.50 -0.23 -0.55 8.34 8.27 1uc4M1 PHE 155 HA -0.01 -0.01 0.37 -0.75 4.62 4.21 1uc4M1 PHE 155 HB2 -0.00 0.03 0.09 -0.04 3.15 3.22 1uc4M1 PHE 155 HB3 -0.00 0.22 0.16 -0.04 3.06 3.39 1uc4M1 PHE 155 HD2 0.00 0.01 -0.07 -0.04 7.28 7.19 1uc4M1 PHE 155 HE2 0.02 0.01 -0.04 -0.04 7.38 7.32 1uc4M1 PHE 155 HZ 0.02 0.01 -0.04 -0.04 7.32 7.28 1uc4M1 VAL 156 H 0.10 0.51 -0.19 -0.55 8.24 8.12 1uc4M1 VAL 156 HA -0.13 0.06 0.47 -0.75 4.13 3.76 1uc4M1 VAL 156 HB 0.01 0.07 0.16 -0.04 2.12 2.32 1uc4M1 VAL 156 HG13 -0.05 -0.02 -0.10 -0.04 0.97 0.76 1uc4M1 VAL 156 HG23 0.09 0.07 -0.02 -0.04 0.95 1.05 1uc4M1 ARG 157 H -0.03 0.59 -0.05 -0.55 8.46 8.42 1uc4M1 ARG 157 HA -0.07 -0.02 0.40 -0.75 4.34 3.90 1uc4M1 ARG 157 HB2 -0.02 0.12 0.16 -0.04 1.90 2.11 1uc4M1 ARG 157 HB3 -0.03 -0.06 0.03 -0.04 1.80 1.70 1uc4M1 ARG 157 HG2 -0.02 -0.08 0.05 -0.04 1.67 1.58 1uc4M1 ARG 157 HG3 -0.00 0.30 0.04 -0.04 1.67 1.96 1uc4M1 ARG 157 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.15 1uc4M1 ARG 157 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 1uc4M1 GLU 158 H -0.09 0.68 -0.15 -0.55 8.60 8.50 1uc4M1 GLU 158 HA -0.08 -0.03 0.39 -0.75 4.29 3.82 1uc4M1 GLU 158 HB2 -0.06 0.01 0.09 -0.04 2.09 2.09 1uc4M1 GLU 158 HB3 -0.20 0.20 0.15 -0.04 1.99 2.09 1uc4M1 GLU 158 HG2 -0.14 0.01 -0.23 -0.04 2.34 1.94 1uc4M1 GLU 158 HG3 -0.06 -0.06 0.02 -0.04 2.34 2.20 1uc4M1 ALA 159 H -0.30 0.43 -0.28 -0.55 8.40 7.71 1uc4M1 ALA 159 HA -0.26 -0.00 0.39 -0.75 4.34 3.71 1uc4M1 ALA 159 HB3 -0.61 0.06 0.11 -0.04 1.41 0.92 1uc4M1 ALA 160 H -0.26 0.59 -0.12 -0.55 8.40 8.06 1uc4M1 ALA 160 HA -0.25 -0.01 0.35 -0.75 4.34 3.68 1uc4M1 ALA 160 HB3 -0.10 0.02 0.10 -0.04 1.41 1.39 1uc4M1 THR 161 H -0.09 0.53 -0.16 -0.55 8.28 8.01 1uc4M1 THR 161 HA -0.01 -0.01 0.45 -0.75 4.39 4.06 1uc4M1 THR 161 HB -0.04 0.14 0.16 -0.04 4.32 4.54 1uc4M1 THR 161 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 1uc4M1 LEU 162 H -0.03 0.52 -0.07 -0.55 8.37 8.24 1uc4M1 LEU 162 HA 0.03 0.00 0.49 -0.75 4.35 4.12 1uc4M1 LEU 162 HB2 0.07 0.12 0.12 -0.04 1.64 1.90 1uc4M1 LEU 162 HB3 0.05 -0.04 0.05 -0.04 1.64 1.66 1uc4M1 LEU 162 HG -0.02 0.16 0.10 -0.04 1.64 1.83 1uc4M1 LEU 162 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1uc4M1 LEU 162 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 1uc4M1 TYR 163 H 0.17 0.62 -0.22 -0.55 8.29 8.31 1uc4M1 TYR 163 HA -0.05 0.04 0.36 -0.75 4.56 4.16 1uc4M1 TYR 163 HB2 -0.04 0.11 0.07 -0.04 3.06 3.16 1uc4M1 TYR 163 HB3 -0.04 -0.13 -0.17 -0.04 2.98 2.59 1uc4M1 TYR 163 HD2 -0.07 -0.09 -0.13 -0.04 7.15 6.82 1uc4M1 TYR 163 HE2 -0.09 0.04 -0.05 -0.04 6.85 6.72 1uc4M1 VAL 164 H 0.08 0.42 -0.26 -0.55 8.24 7.94 1uc4M1 VAL 164 HA 0.05 -0.02 0.46 -0.75 4.13 3.87 1uc4M1 VAL 164 HB 0.02 0.17 0.20 -0.04 2.12 2.48 1uc4M1 VAL 164 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.88 1uc4M1 VAL 164 HG23 0.03 0.07 0.11 -0.04 0.95 1.12 1uc4M1 GLU 165 H 0.03 0.33 -0.07 -0.55 8.60 8.35 1uc4M1 GLU 165 HA 0.01 0.04 0.44 -0.75 4.29 4.03 1uc4M1 GLU 165 HB2 0.02 0.06 0.15 -0.04 2.09 2.28 1uc4M1 GLU 165 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 1uc4M1 GLU 165 HG2 0.01 -0.04 0.05 -0.04 2.34 2.32 1uc4M1 GLU 165 HG3 0.01 0.15 0.13 -0.04 2.34 2.60 1uc4M1 ARG 166 H 0.02 0.61 -0.11 -0.55 8.46 8.42 1uc4M1 ARG 166 HA -0.01 0.12 0.68 -0.75 4.34 4.38 1uc4M1 ARG 166 HB2 -0.05 0.04 0.04 -0.04 1.90 1.89 1uc4M1 ARG 166 HB3 -0.05 -0.03 0.13 -0.04 1.80 1.80 1uc4M1 ARG 166 HG2 0.00 0.03 0.03 -0.04 1.67 1.69 1uc4M1 ARG 166 HG3 -0.02 -0.05 0.00 -0.04 1.67 1.56 1uc4M1 ARG 166 HD2 -0.00 0.06 -0.20 -0.04 3.22 3.04 1uc4M1 ARG 166 HD3 -0.00 -0.05 -0.04 -0.04 3.22 3.08 1uc4M1 LYS 167 H 0.01 0.23 -0.75 -0.55 8.42 7.35 1uc4M1 LYS 167 HA 0.03 0.00 0.41 -0.75 4.32 4.00 1uc4M1 LYS 167 HB2 0.03 0.08 -0.05 -0.04 1.87 1.88 1uc4M1 LYS 167 HB3 0.06 -0.04 0.20 -0.04 1.79 1.96 1uc4M1 LYS 167 HG2 0.02 0.00 0.08 -0.04 1.46 1.53 1uc4M1 LYS 167 HG3 0.02 0.11 -0.12 -0.04 1.46 1.43 1uc4M1 LYS 167 HD2 0.02 -0.01 0.00 -0.04 1.69 1.66 1uc4M1 LYS 167 HD3 0.02 -0.02 0.05 -0.04 1.68 1.69 1uc4M1 LYS 167 HE2 0.01 0.05 0.03 -0.04 2.99 3.04 1uc4M1 LYS 167 HE3 0.01 -0.06 0.03 -0.04 2.99 2.93 1uc4M1 LYS 168 H -0.07 0.47 0.05 -0.55 8.42 8.31 1uc4M1 LYS 168 HA -0.33 0.22 0.89 -0.75 4.32 4.35 1uc4M1 LYS 168 HB2 -0.73 -0.03 0.04 -0.04 1.87 1.11 1uc4M1 LYS 168 HB3 -0.67 -0.10 0.18 -0.04 1.79 1.17 1uc4M1 LYS 168 HG2 -0.24 0.12 -0.38 -0.04 1.46 0.93 1uc4M1 LYS 168 HG3 -0.41 -0.05 -0.05 -0.04 1.46 0.90 1uc4M1 LYS 168 HD2 -0.44 -0.12 0.03 -0.04 1.69 1.12 1uc4M1 LYS 168 HD3 -0.26 0.21 -0.01 -0.04 1.68 1.58 1uc4M1 LYS 168 HE2 -0.10 0.24 -0.01 -0.04 2.99 3.09 1uc4M1 LYS 168 HE3 -0.15 -0.10 -0.01 -0.04 2.99 2.69 1uc4M1 LEU 169 H 0.05 0.14 -0.12 -0.55 8.37 7.88 1uc4M1 LEU 169 HA 0.08 0.18 0.79 -0.75 4.35 4.65 1uc4M1 LEU 169 HB2 0.07 0.02 -0.01 -0.04 1.64 1.68 1uc4M1 LEU 169 HB3 0.07 0.07 0.19 -0.04 1.64 1.93 1uc4M1 LEU 169 HG 0.11 0.00 -0.29 -0.04 1.64 1.42 1uc4M1 LEU 169 HD13 0.05 -0.05 -0.01 -0.04 0.93 0.88 1uc4M1 LEU 169 HD23 0.16 0.01 -0.25 -0.04 0.89 0.78 1uc4M1 LYS 170 H 0.08 0.59 0.02 -0.55 8.42 8.55 1uc4M1 LYS 170 HA 0.13 0.16 0.32 -0.75 4.32 4.18 1uc4M1 LYS 170 HB2 0.06 0.05 -0.40 -0.04 1.87 1.54 1uc4M1 LYS 170 HB3 0.05 -0.12 -0.12 -0.04 1.79 1.55 1uc4M1 LYS 170 HG2 0.03 -0.04 -0.20 -0.04 1.46 1.21 1uc4M1 LYS 170 HG3 0.04 0.14 0.01 -0.04 1.46 1.62 1uc4M1 LYS 170 HD2 0.02 -0.11 -0.09 -0.04 1.69 1.48 1uc4M1 LYS 170 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.60 1uc4M1 LYS 170 HE2 0.03 0.10 0.03 -0.04 2.99 3.11 1uc4M1 LYS 170 HE3 0.04 -0.05 -0.25 -0.04 2.99 2.69 1uc4M1 GLY 171 H 0.03 0.14 0.19 -0.55 8.43 8.24 1uc4M1 GLY 171 HA2 -0.02 0.00 0.36 -0.51 4.01 3.84 1uc4M1 GLY 171 HA3 0.01 0.14 0.67 -0.51 4.01 4.32 1uc4M1 ASP 172 H 0.12 0.52 -0.15 -0.55 8.40 8.35 1uc4M1 ASP 172 HA 0.01 0.14 0.63 -0.75 4.63 4.66 1uc4M1 ASP 172 HB2 0.27 0.05 -0.10 -0.04 2.71 2.90 1uc4M1 ASP 172 HB3 0.13 0.11 0.14 -0.04 2.70 3.04 1uc4M1 ASP 173 H -0.33 -0.07 -0.35 -0.55 8.40 7.11 1uc4M1 ASP 173 HA -0.37 0.25 0.51 -0.75 4.63 4.26 1uc4M1 ASP 173 HB2 -0.59 0.02 0.03 -0.04 2.71 2.13 1uc4M1 ASP 173 HB3 -2.33 0.03 -0.04 -0.04 2.70 0.33