============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 10 1.040 12.584 12.514 53.057 -99.200 -91.000 TRP6 10 1.020 13.758 14.376 52.193 -99.200 -91.000 PHE 23 1.000 7.613 11.525 31.028 -99.200 -91.000 HIS 41 0.900 -7.774 15.760 40.035 -99.200 -91.000 TYR 56 0.840 3.606 -7.762 42.246 -99.200 -91.000 HIS 61 0.900 -7.291 -1.192 46.168 -99.200 -91.000 PHE 62 1.000 -3.451 3.034 39.725 -99.200 -91.000 HIS 70 0.900 -7.091 4.321 31.640 -99.200 -91.000 PHE 75 1.000 4.498 -3.198 40.651 -99.200 -91.000 TYR 79 0.840 14.727 -7.392 48.060 -99.200 -91.000 TYR 90 0.840 9.940 -5.636 39.329 -99.200 -91.000 HIS 105 0.900 8.876 9.892 26.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nhmA1 PRO 19 HA 0.11 -0.06 0.23 -0.51 4.44 4.21 3nhmA1 PRO 19 HB2 0.41 -0.05 -0.12 -0.04 2.28 2.48 3nhmA1 PRO 19 HB3 0.18 0.03 -0.01 -0.04 2.02 2.17 3nhmA1 PRO 19 HG2 0.29 -0.01 0.01 -0.04 2.03 2.27 3nhmA1 PRO 19 HG3 0.14 -0.01 0.03 -0.04 2.03 2.15 3nhmA1 PRO 19 HD2 -0.00 0.23 0.21 -0.04 3.68 4.07 3nhmA1 PRO 19 HD3 0.01 -0.03 0.06 -0.04 3.65 3.65 3nhmA1 LYS 20 H 0.09 0.13 0.14 -0.55 8.42 8.23 3nhmA1 LYS 20 HA 0.08 0.31 0.84 -0.75 4.32 4.80 3nhmA1 LYS 20 HB2 0.06 -0.09 0.26 -0.04 1.87 2.07 3nhmA1 LYS 20 HB3 0.05 0.06 0.03 -0.04 1.79 1.90 3nhmA1 LYS 20 HG2 0.04 0.05 0.02 -0.04 1.46 1.53 3nhmA1 LYS 20 HG3 0.06 -0.07 -0.01 -0.04 1.46 1.40 3nhmA1 LYS 20 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.63 3nhmA1 LYS 20 HD3 0.06 0.04 0.01 -0.04 1.68 1.75 3nhmA1 LYS 20 HE2 0.06 -0.04 -0.10 -0.04 2.99 2.86 3nhmA1 LYS 20 HE3 0.04 -0.05 -0.08 -0.04 2.99 2.86 3nhmA1 VAL 21 H 0.04 0.56 0.18 -0.55 8.24 8.48 3nhmA1 VAL 21 HA -0.05 0.30 1.04 -0.75 4.13 4.67 3nhmA1 VAL 21 HB -0.06 -0.06 -0.07 -0.04 2.12 1.90 3nhmA1 VAL 21 HG13 -0.15 -0.01 -0.33 -0.04 0.97 0.44 3nhmA1 VAL 21 HG23 -0.36 0.02 -0.27 -0.04 0.95 0.30 3nhmA1 LEU 22 H -0.02 0.66 0.35 -0.55 8.37 8.83 3nhmA1 LEU 22 HA 0.01 0.14 0.93 -0.75 4.35 4.68 3nhmA1 LEU 22 HB2 0.06 0.07 0.00 -0.04 1.64 1.73 3nhmA1 LEU 22 HB3 0.05 0.00 0.17 -0.04 1.64 1.82 3nhmA1 LEU 22 HG 0.02 -0.08 -0.39 -0.04 1.64 1.15 3nhmA1 LEU 22 HD13 0.04 0.01 -0.20 -0.04 0.93 0.73 3nhmA1 LEU 22 HD23 0.15 0.00 -0.09 -0.04 0.89 0.91 3nhmA1 ILE 23 H -0.01 0.79 0.34 -0.55 8.25 8.82 3nhmA1 ILE 23 HA -0.05 0.26 1.10 -0.75 4.18 4.73 3nhmA1 ILE 23 HB -0.02 -0.01 0.21 -0.04 1.89 2.04 3nhmA1 ILE 23 HG12 -0.06 -0.02 -0.16 -0.04 1.49 1.20 3nhmA1 ILE 23 HG13 -0.04 0.01 -0.32 -0.04 1.21 0.82 3nhmA1 ILE 23 HG23 -0.04 -0.03 -0.18 -0.04 0.93 0.64 3nhmA1 ILE 23 HD13 -0.02 -0.02 -0.20 -0.04 0.88 0.60 3nhmA1 VAL 24 H -0.06 0.87 0.40 -0.55 8.24 8.89 3nhmA1 VAL 24 HA -0.02 0.32 0.92 -0.75 4.13 4.59 3nhmA1 VAL 24 HB -0.09 0.01 0.18 -0.04 2.12 2.19 3nhmA1 VAL 24 HG13 -0.04 -0.04 -0.39 -0.04 0.97 0.46 3nhmA1 VAL 24 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.71 3nhmA1 GLU 25 H -0.02 0.64 0.18 -0.55 8.60 8.85 3nhmA1 GLU 25 HA -0.06 -0.08 0.57 -0.75 4.29 3.97 3nhmA1 GLU 25 HB2 -0.06 0.09 -0.08 -0.04 2.09 2.00 3nhmA1 GLU 25 HB3 -0.03 0.05 -0.21 -0.04 1.99 1.76 3nhmA1 GLU 25 HG2 -0.05 0.10 -0.04 -0.04 2.34 2.31 3nhmA1 GLU 25 HG3 -0.03 0.02 -0.26 -0.04 2.34 2.04 3nhmA1 ASN 26 H -0.03 0.09 0.12 -0.55 8.53 8.16 3nhmA1 ASN 26 HA 0.02 0.32 0.58 -0.75 4.76 4.93 3nhmA1 ASN 26 HB2 -0.01 -0.05 0.14 -0.04 2.88 2.93 3nhmA1 ASN 26 HB3 0.02 -0.02 0.07 -0.04 2.79 2.82 3nhmA1 ASN 26 HD21 -0.01 0.30 -0.03 -0.04 7.03 7.25 3nhmA1 ASN 26 HD22 -0.00 -0.02 0.17 -0.04 7.74 7.84 3nhmA1 SER 27 H -0.02 0.04 -0.10 -0.55 8.46 7.83 3nhmA1 SER 27 HA 0.01 0.07 0.64 -0.75 4.49 4.46 3nhmA1 SER 27 HB2 -0.07 0.02 0.09 -0.04 3.95 3.95 3nhmA1 SER 27 HB3 -0.08 0.04 0.11 -0.04 3.93 3.95 3nhmA1 TRP 28 H 0.25 0.16 0.23 -0.55 7.97 8.06 3nhmA1 TRP 28 HA -0.01 0.14 0.35 -0.75 4.62 4.34 3nhmA1 TRP 28 HB2 -0.01 0.02 0.06 -0.04 3.23 3.26 3nhmA1 TRP 28 HB3 -0.01 0.06 0.14 -0.04 3.23 3.38 3nhmA1 TRP 28 HD1 -0.01 0.04 0.11 -0.04 7.22 7.32 3nhmA1 TRP 28 HE1 -0.01 0.02 0.02 -0.04 10.20 10.19 3nhmA1 TRP 28 HE3 -0.01 0.00 -0.26 -0.04 7.59 7.29 3nhmA1 TRP 28 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.39 3nhmA1 TRP 28 HZ3 -0.01 0.02 -0.07 -0.04 7.13 7.04 3nhmA1 TRP 28 HH2 -0.00 0.02 -0.03 -0.04 7.19 7.13 3nhmA1 THR 29 H -1.04 0.04 -0.17 -0.55 8.28 6.56 3nhmA1 THR 29 HA -0.89 0.11 0.24 -0.75 4.39 3.10 3nhmA1 THR 29 HB -0.57 0.03 0.08 -0.04 4.32 3.83 3nhmA1 THR 29 HG23 -1.78 0.01 0.02 -0.04 1.22 -0.57 3nhmA1 ARG 31 HA -0.02 -0.08 0.21 -0.75 4.34 3.70 3nhmA1 ARG 31 HB2 0.03 0.16 -0.04 -0.04 1.90 2.01 3nhmA1 ARG 31 HB3 0.08 0.02 -0.00 -0.04 1.80 1.86 3nhmA1 ARG 31 HG2 0.03 -0.05 -0.14 -0.04 1.67 1.46 3nhmA1 ARG 31 HG3 0.01 0.02 -0.07 -0.04 1.67 1.59 3nhmA1 ARG 31 HD2 0.07 -0.03 -0.18 -0.04 3.22 3.05 3nhmA1 ARG 31 HD3 0.03 -0.11 -0.28 -0.04 3.22 2.82 3nhmA1 GLU 32 H 0.02 0.65 -0.77 -0.55 8.60 7.96 3nhmA1 GLU 32 HA 0.06 0.01 0.42 -0.75 4.29 4.03 3nhmA1 GLU 32 HB2 0.21 0.12 0.08 -0.04 2.09 2.47 3nhmA1 GLU 32 HB3 0.03 0.07 0.08 -0.04 1.99 2.12 3nhmA1 GLU 32 HG2 0.20 -0.03 -0.02 -0.04 2.34 2.45 3nhmA1 GLU 32 HG3 0.07 -0.04 -0.04 -0.04 2.34 2.29 3nhmA1 THR 33 H -0.06 0.40 0.36 -0.55 8.28 8.44 3nhmA1 THR 33 HA -0.02 0.05 0.45 -0.75 4.39 4.11 3nhmA1 THR 33 HB -0.07 -0.04 -0.00 -0.04 4.32 4.17 3nhmA1 THR 33 HG23 -0.04 -0.01 -0.16 -0.04 1.22 0.97 3nhmA1 LEU 34 H -0.03 0.17 -0.21 -0.55 8.37 7.75 3nhmA1 LEU 34 HA -0.02 0.04 0.38 -0.75 4.35 3.99 3nhmA1 LEU 34 HB2 -0.03 0.12 0.01 -0.04 1.64 1.71 3nhmA1 LEU 34 HB3 -0.04 0.02 -0.09 -0.04 1.64 1.49 3nhmA1 LEU 34 HG -0.05 -0.03 -0.06 -0.04 1.64 1.47 3nhmA1 LEU 34 HD13 -0.06 0.01 -0.10 -0.04 0.93 0.74 3nhmA1 LEU 34 HD23 -0.04 -0.01 -0.11 -0.04 0.89 0.69 3nhmA1 ARG 35 H 0.00 0.48 -0.21 -0.55 8.46 8.17 3nhmA1 ARG 35 HA 0.02 0.03 0.28 -0.75 4.34 3.91 3nhmA1 ARG 35 HB2 0.02 0.07 0.04 -0.04 1.90 1.99 3nhmA1 ARG 35 HB3 0.03 0.05 0.13 -0.04 1.80 1.96 3nhmA1 ARG 35 HG2 0.03 -0.01 -0.23 -0.04 1.67 1.41 3nhmA1 ARG 35 HG3 0.02 0.00 -0.09 -0.04 1.67 1.57 3nhmA1 ARG 35 HD2 0.03 0.04 -0.06 -0.04 3.22 3.19 3nhmA1 ARG 35 HD3 0.03 -0.03 -0.10 -0.04 3.22 3.08 3nhmA1 LEU 36 H 0.02 0.54 -0.12 -0.55 8.37 8.25 3nhmA1 LEU 36 HA 0.03 0.04 0.43 -0.75 4.35 4.09 3nhmA1 LEU 36 HB2 0.01 0.07 0.14 -0.04 1.64 1.83 3nhmA1 LEU 36 HB3 0.02 -0.05 0.03 -0.04 1.64 1.60 3nhmA1 LEU 36 HG 0.03 0.10 0.11 -0.04 1.64 1.84 3nhmA1 LEU 36 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.88 3nhmA1 LEU 36 HD23 0.03 -0.01 0.01 -0.04 0.89 0.87 3nhmA1 LEU 37 H 0.01 0.50 -0.19 -0.55 8.37 8.15 3nhmA1 LEU 37 HA 0.02 0.02 0.45 -0.75 4.35 4.09 3nhmA1 LEU 37 HB2 0.01 0.12 0.18 -0.04 1.64 1.90 3nhmA1 LEU 37 HB3 0.02 -0.08 -0.01 -0.04 1.64 1.53 3nhmA1 LEU 37 HG 0.01 -0.06 0.05 -0.04 1.64 1.60 3nhmA1 LEU 37 HD13 -0.00 0.10 0.04 -0.04 0.93 1.03 3nhmA1 LEU 37 HD23 -0.01 -0.04 -0.05 -0.04 0.89 0.76 3nhmA1 LEU 38 H 0.04 0.60 -0.22 -0.55 8.37 8.25 3nhmA1 LEU 38 HA 0.16 0.05 0.67 -0.75 4.35 4.48 3nhmA1 LEU 38 HB2 0.06 0.12 -0.01 -0.04 1.64 1.76 3nhmA1 LEU 38 HB3 0.17 -0.07 -0.00 -0.04 1.64 1.70 3nhmA1 LEU 38 HG 0.00 0.10 -0.02 -0.04 1.64 1.68 3nhmA1 LEU 38 HD13 -0.11 -0.02 -0.18 -0.04 0.93 0.57 3nhmA1 LEU 38 HD23 0.00 -0.02 -0.14 -0.04 0.89 0.70 3nhmA1 SER 39 H 0.06 0.35 -0.19 -0.55 8.46 8.13 3nhmA1 SER 39 HA 0.07 0.23 0.45 -0.75 4.49 4.49 3nhmA1 SER 39 HB2 0.03 0.08 0.11 -0.04 3.95 4.13 3nhmA1 SER 39 HB3 0.03 -0.06 0.11 -0.04 3.93 3.97 3nhmA1 GLY 40 H 0.05 0.11 -0.66 -0.55 8.43 7.39 3nhmA1 GLY 40 HA2 -0.00 0.02 0.40 -0.51 4.01 3.92 3nhmA1 GLY 40 HA3 0.00 -0.03 0.27 -0.51 4.01 3.75 3nhmA1 GLU 41 H -0.08 0.17 -0.01 -0.55 8.60 8.13 3nhmA1 GLU 41 HA -0.18 0.22 0.92 -0.75 4.29 4.50 3nhmA1 GLU 41 HB2 -0.47 0.00 0.15 -0.04 2.09 1.74 3nhmA1 GLU 41 HB3 -0.17 -0.03 -0.02 -0.04 1.99 1.73 3nhmA1 GLU 41 HG2 -0.16 -0.02 0.07 -0.04 2.34 2.19 3nhmA1 GLU 41 HG3 -0.76 0.01 -0.05 -0.04 2.34 1.50 3nhmA1 PHE 42 H 0.02 0.34 -0.11 -0.55 8.34 8.03 3nhmA1 PHE 42 HA 0.01 0.27 0.90 -0.75 4.62 5.04 3nhmA1 PHE 42 HB2 -0.02 0.04 -0.07 -0.04 3.15 3.05 3nhmA1 PHE 42 HB3 -0.02 -0.02 -0.10 -0.04 3.06 2.88 3nhmA1 PHE 42 HD2 -0.04 0.06 -0.03 -0.04 7.28 7.22 3nhmA1 PHE 42 HE2 -0.17 -0.05 -0.08 -0.04 7.38 7.04 3nhmA1 PHE 42 HZ -1.14 -0.04 -0.08 -0.04 7.32 6.02 3nhmA1 ASP 43 H 0.17 0.77 0.21 -0.55 8.40 9.00 3nhmA1 ASP 43 HA 0.06 0.10 0.70 -0.75 4.63 4.73 3nhmA1 ASP 43 HB2 0.05 0.02 -0.01 -0.04 2.71 2.74 3nhmA1 ASP 43 HB3 0.07 -0.06 0.11 -0.04 2.70 2.78 3nhmA1 CYS 44 H 0.06 0.23 0.05 -0.55 8.50 8.30 3nhmA1 CYS 44 HA 0.03 0.28 0.88 -0.75 4.58 5.02 3nhmA1 CYS 44 HB2 0.03 -0.05 0.04 -0.04 2.97 2.96 3nhmA1 CYS 44 HB3 0.01 0.01 -0.04 -0.04 2.97 2.91 3nhmA1 THR 45 H 0.01 0.81 0.51 -0.55 8.28 9.07 3nhmA1 THR 45 HA 0.01 0.11 0.80 -0.75 4.39 4.56 3nhmA1 THR 45 HB 0.02 -0.06 0.07 -0.04 4.32 4.31 3nhmA1 THR 45 HG23 0.01 0.01 -0.04 -0.04 1.22 1.16 3nhmA1 THR 46 H 0.01 0.22 0.18 -0.55 8.28 8.14 3nhmA1 THR 46 HA 0.01 0.29 1.08 -0.75 4.39 5.02 3nhmA1 THR 46 HB 0.02 -0.02 -0.14 -0.04 4.32 4.14 3nhmA1 THR 46 HG23 0.03 -0.02 -0.18 -0.04 1.22 1.01 3nhmA1 ALA 47 H 0.01 0.79 0.37 -0.55 8.40 9.02 3nhmA1 ALA 47 HA 0.02 0.10 0.78 -0.75 4.34 4.48 3nhmA1 ALA 47 HB3 0.02 -0.01 -0.14 -0.04 1.41 1.24 3nhmA1 ALA 48 H 0.02 0.14 0.13 -0.55 8.40 8.14 3nhmA1 ALA 48 HA 0.03 0.39 0.47 -0.75 4.34 4.48 3nhmA1 ALA 48 HB3 0.03 0.00 0.10 -0.04 1.41 1.51 3nhmA1 ASP 49 H 0.01 0.16 -0.16 -0.55 8.40 7.86 3nhmA1 ASP 49 HA -0.01 0.18 0.40 -0.75 4.63 4.44 3nhmA1 ASP 49 HB2 0.00 -0.10 0.13 -0.04 2.71 2.70 3nhmA1 ASP 49 HB3 0.00 0.25 -0.08 -0.04 2.70 2.83 3nhmA1 GLY 50 H -0.01 0.22 0.09 -0.55 8.43 8.18 3nhmA1 GLY 50 HA2 -0.00 0.14 0.32 -0.51 4.01 3.95 3nhmA1 GLY 50 HA3 0.01 0.16 0.31 -0.51 4.01 3.98 3nhmA1 ALA 51 H 0.00 0.09 -0.08 -0.55 8.40 7.87 3nhmA1 ALA 51 HA -0.03 0.13 0.34 -0.75 4.34 4.03 3nhmA1 ALA 51 HB3 -0.00 0.02 0.04 -0.04 1.41 1.42 3nhmA1 SER 52 H 0.00 0.02 -0.28 -0.55 8.46 7.66 3nhmA1 SER 52 HA 0.01 0.09 0.43 -0.75 4.49 4.27 3nhmA1 SER 52 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 3nhmA1 SER 52 HB3 0.01 -0.09 0.09 -0.04 3.93 3.89 3nhmA1 GLY 53 H 0.02 0.48 -0.16 -0.55 8.43 8.22 3nhmA1 GLY 53 HA2 0.05 0.02 0.31 -0.51 4.01 3.88 3nhmA1 GLY 53 HA3 0.04 0.05 0.23 -0.51 4.01 3.82 3nhmA1 LEU 54 H 0.05 0.71 -0.08 -0.55 8.37 8.50 3nhmA1 LEU 54 HA 0.17 0.06 0.39 -0.75 4.35 4.21 3nhmA1 LEU 54 HB2 0.04 -0.02 0.05 -0.04 1.64 1.68 3nhmA1 LEU 54 HB3 -0.04 0.07 0.11 -0.04 1.64 1.74 3nhmA1 LEU 54 HG -0.09 -0.00 -0.22 -0.04 1.64 1.28 3nhmA1 LEU 54 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.85 3nhmA1 LEU 54 HD23 -0.45 -0.01 -0.05 -0.04 0.89 0.34 3nhmA1 GLN 55 H 0.01 0.39 -0.20 -0.55 8.47 8.12 3nhmA1 GLN 55 HA -0.01 0.02 0.36 -0.75 4.36 3.97 3nhmA1 GLN 55 HB2 0.01 0.08 0.15 -0.04 2.15 2.35 3nhmA1 GLN 55 HB3 0.00 -0.03 0.01 -0.04 2.02 1.96 3nhmA1 GLN 55 HG2 -0.02 -0.04 0.02 -0.04 2.40 2.32 3nhmA1 GLN 55 HG3 -0.01 0.41 0.15 -0.04 2.39 2.90 3nhmA1 GLN 55 HE21 -0.00 -0.04 -0.04 -0.04 6.97 6.85 3nhmA1 GLN 55 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.62 3nhmA1 GLN 56 H 0.03 0.47 -0.13 -0.55 8.47 8.30 3nhmA1 GLN 56 HA 0.07 -0.01 0.37 -0.75 4.36 4.03 3nhmA1 GLN 56 HB2 0.05 0.08 0.06 -0.04 2.15 2.31 3nhmA1 GLN 56 HB3 0.05 -0.00 -0.02 -0.04 2.02 2.01 3nhmA1 GLN 56 HG2 0.03 -0.05 0.01 -0.04 2.40 2.36 3nhmA1 GLN 56 HG3 0.03 0.12 0.09 -0.04 2.39 2.58 3nhmA1 GLN 56 HE21 0.02 0.02 -0.00 -0.04 6.97 6.97 3nhmA1 GLN 56 HE22 0.02 -0.04 -0.12 -0.04 7.69 7.51 3nhmA1 ALA 57 H 0.06 0.47 -0.27 -0.55 8.40 8.12 3nhmA1 ALA 57 HA 0.06 0.14 0.23 -0.75 4.34 4.01 3nhmA1 ALA 57 HB3 0.00 -0.00 0.04 -0.04 1.41 1.41 3nhmA1 LEU 58 H -0.05 0.54 -0.11 -0.55 8.37 8.20 3nhmA1 LEU 58 HA -0.09 -0.00 0.28 -0.75 4.35 3.78 3nhmA1 LEU 58 HB2 -0.04 0.08 0.12 -0.04 1.64 1.75 3nhmA1 LEU 58 HB3 -0.05 -0.06 -0.03 -0.04 1.64 1.45 3nhmA1 LEU 58 HG -0.11 0.07 0.03 -0.04 1.64 1.59 3nhmA1 LEU 58 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.75 3nhmA1 LEU 58 HD23 -0.08 -0.01 -0.02 -0.04 0.89 0.73 3nhmA1 ALA 59 H -0.01 0.37 -0.34 -0.55 8.40 7.87 3nhmA1 ALA 59 HA -0.13 -0.06 0.38 -0.75 4.34 3.78 3nhmA1 ALA 59 HB3 0.06 -0.01 0.06 -0.04 1.41 1.48 3nhmA1 HIS 60 H 0.09 0.58 -0.23 -0.55 8.41 8.30 3nhmA1 HIS 60 HA 0.01 0.11 0.69 -0.75 4.63 4.68 3nhmA1 HIS 60 HB2 0.01 -0.05 0.09 -0.04 3.26 3.28 3nhmA1 HIS 60 HB3 0.02 -0.03 0.01 -0.04 3.20 3.16 3nhmA1 HIS 60 HD2 0.01 -0.03 0.00 -0.04 6.97 6.91 3nhmA1 HIS 60 HE1 0.00 -0.09 -0.07 -0.04 7.75 7.56 3nhmA1 PRO 61 HA 0.00 0.03 0.48 -0.51 4.44 4.44 3nhmA1 PRO 61 HB2 0.07 -0.08 0.11 -0.04 2.28 2.33 3nhmA1 PRO 61 HB3 0.02 0.08 0.10 -0.04 2.02 2.18 3nhmA1 PRO 61 HG2 0.01 -0.07 0.08 -0.04 2.03 2.01 3nhmA1 PRO 61 HG3 -0.04 0.05 0.01 -0.04 2.03 2.01 3nhmA1 PRO 61 HD2 0.01 -0.04 0.13 -0.04 3.68 3.74 3nhmA1 PRO 61 HD3 -0.05 0.24 -0.20 -0.04 3.65 3.60 3nhmA1 PRO 62 HA 0.07 0.04 0.54 -0.51 4.44 4.58 3nhmA1 PRO 62 HB2 0.05 0.02 0.02 -0.04 2.28 2.33 3nhmA1 PRO 62 HB3 0.07 -0.01 -0.04 -0.04 2.02 2.00 3nhmA1 PRO 62 HG2 0.15 0.03 -0.17 -0.04 2.03 2.00 3nhmA1 PRO 62 HG3 0.18 -0.06 -0.04 -0.04 2.03 2.06 3nhmA1 PRO 62 HD2 0.04 0.07 0.19 -0.04 3.68 3.93 3nhmA1 PRO 62 HD3 0.09 0.17 0.19 -0.04 3.65 4.06 3nhmA1 ASP 63 H 0.05 0.41 0.34 -0.55 8.40 8.66 3nhmA1 ASP 63 HA 0.05 0.15 0.60 -0.75 4.63 4.68 3nhmA1 ASP 63 HB2 0.06 0.04 0.11 -0.04 2.71 2.88 3nhmA1 ASP 63 HB3 0.06 0.02 0.11 -0.04 2.70 2.84 3nhmA1 VAL 64 H 0.01 0.26 0.11 -0.55 8.24 8.07 3nhmA1 VAL 64 HA -0.02 0.29 0.53 -0.75 4.13 4.18 3nhmA1 VAL 64 HB -0.05 0.14 -0.18 -0.04 2.12 1.99 3nhmA1 VAL 64 HG13 -0.15 -0.04 -0.19 -0.04 0.97 0.55 3nhmA1 VAL 64 HG23 -0.09 0.01 -0.16 -0.04 0.95 0.67 3nhmA1 LEU 65 H -0.07 0.68 0.28 -0.55 8.37 8.72 3nhmA1 LEU 65 HA -0.06 0.18 1.13 -0.75 4.35 4.84 3nhmA1 LEU 65 HB2 -0.14 0.04 -0.05 -0.04 1.64 1.45 3nhmA1 LEU 65 HB3 -0.25 0.05 0.09 -0.04 1.64 1.49 3nhmA1 LEU 65 HG -0.19 -0.04 -0.47 -0.04 1.64 0.90 3nhmA1 LEU 65 HD13 -0.13 0.03 -0.06 -0.04 0.93 0.73 3nhmA1 LEU 65 HD23 -0.81 -0.02 -0.16 -0.04 0.89 -0.14 3nhmA1 ILE 66 H -0.09 0.88 0.42 -0.55 8.25 8.91 3nhmA1 ILE 66 HA -0.08 0.23 1.01 -0.75 4.18 4.59 3nhmA1 ILE 66 HB -0.08 -0.03 0.12 -0.04 1.89 1.86 3nhmA1 ILE 66 HG12 -0.12 0.03 -0.16 -0.04 1.49 1.20 3nhmA1 ILE 66 HG13 -0.13 0.02 -0.34 -0.04 1.21 0.71 3nhmA1 ILE 66 HG23 -0.08 -0.02 -0.16 -0.04 0.93 0.62 3nhmA1 ILE 66 HD13 -0.15 -0.01 -0.18 -0.04 0.88 0.50 3nhmA1 SER 67 H -0.04 0.73 0.42 -0.55 8.46 9.02 3nhmA1 SER 67 HA -0.12 0.35 1.10 -0.75 4.49 5.06 3nhmA1 SER 67 HB2 -0.15 -0.00 -0.13 -0.04 3.95 3.64 3nhmA1 SER 67 HB3 -0.11 -0.01 -0.02 -0.04 3.93 3.74 3nhmA1 ASP 68 H -0.17 0.26 0.27 -0.55 8.40 8.20 3nhmA1 ASP 68 HA -0.22 0.45 0.83 -0.75 4.63 4.93 3nhmA1 ASP 68 HB2 -0.11 0.04 0.23 -0.04 2.71 2.83 3nhmA1 ASP 68 HB3 -0.12 -0.05 0.09 -0.04 2.70 2.57 3nhmA1 VAL 69 H -0.21 0.10 0.20 -0.55 8.24 7.78 3nhmA1 VAL 69 HA -0.52 0.11 0.96 -0.75 4.13 3.93 3nhmA1 VAL 69 HB -0.03 -0.09 0.21 -0.04 2.12 2.16 3nhmA1 VAL 69 HG13 0.13 0.01 -0.08 -0.04 0.97 0.99 3nhmA1 VAL 69 HG23 -0.51 0.04 -0.09 -0.04 0.95 0.34 3nhmA1 ASN 70 H -0.01 0.06 0.15 -0.55 8.53 8.19 3nhmA1 ASN 70 HA 0.00 0.23 0.49 -0.75 4.76 4.72 3nhmA1 ASN 70 HB2 0.08 -0.06 0.19 -0.04 2.88 3.04 3nhmA1 ASN 70 HB3 0.05 0.11 0.11 -0.04 2.79 3.01 3nhmA1 ASN 70 HD21 -0.05 0.05 0.03 -0.04 7.03 7.01 3nhmA1 ASN 70 HD22 0.17 0.01 0.06 -0.04 7.74 7.94 3nhmA1 ASP 72 HA 0.01 -0.01 0.25 -0.75 4.63 4.12 3nhmA1 ASP 72 HB2 0.01 -0.00 0.13 -0.04 2.71 2.81 3nhmA1 ASP 72 HB3 0.01 -0.11 0.13 -0.04 2.70 2.68 3nhmA1 GLY 73 H 0.00 0.02 0.09 -0.55 8.43 8.00 3nhmA1 GLY 73 HA2 0.01 0.24 0.77 -0.51 4.01 4.52 3nhmA1 GLY 73 HA3 0.01 -0.04 0.26 -0.51 4.01 3.73 3nhmA1 ASP 75 HA -0.03 0.04 0.03 -0.75 4.63 3.92 3nhmA1 ASP 75 HB2 0.03 0.06 0.20 -0.04 2.71 2.96 3nhmA1 ASP 75 HB3 0.02 0.08 0.30 -0.04 2.70 3.07 3nhmA1 GLY 76 H -0.16 0.63 0.33 -0.55 8.43 8.69 3nhmA1 GLY 76 HA2 -0.33 0.06 0.42 -0.51 4.01 3.65 3nhmA1 GLY 76 HA3 -0.78 0.06 0.45 -0.51 4.01 3.23 3nhmA1 TYR 77 H 0.18 0.11 -0.10 -0.55 8.29 7.93 3nhmA1 TYR 77 HA 0.32 0.11 0.37 -0.75 4.56 4.61 3nhmA1 TYR 77 HB2 0.08 -0.04 0.04 -0.04 3.06 3.10 3nhmA1 TYR 77 HB3 0.10 0.10 -0.02 -0.04 2.98 3.12 3nhmA1 TYR 77 HD2 0.11 0.12 0.00 -0.04 7.15 7.34 3nhmA1 TYR 77 HE2 0.18 0.02 -0.01 -0.04 6.85 7.00 3nhmA1 ALA 78 H 0.13 0.20 -0.25 -0.55 8.40 7.93 3nhmA1 ALA 78 HA 0.08 0.06 0.44 -0.75 4.34 4.17 3nhmA1 ALA 78 HB3 0.08 0.05 0.07 -0.04 1.41 1.58 3nhmA1 LEU 79 H 0.07 0.51 -0.12 -0.55 8.37 8.27 3nhmA1 LEU 79 HA 0.21 -0.01 0.40 -0.75 4.35 4.19 3nhmA1 LEU 79 HB2 0.01 -0.11 0.06 -0.04 1.64 1.56 3nhmA1 LEU 79 HB3 -0.04 0.18 0.15 -0.04 1.64 1.89 3nhmA1 LEU 79 HG -0.20 0.08 -0.33 -0.04 1.64 1.14 3nhmA1 LEU 79 HD13 0.14 -0.03 -0.01 -0.04 0.93 0.99 3nhmA1 LEU 79 HD23 -0.12 -0.03 -0.08 -0.04 0.89 0.62 3nhmA1 CYS 80 H 0.10 0.63 -0.10 -0.55 8.50 8.59 3nhmA1 CYS 80 HA -0.02 0.05 0.36 -0.75 4.58 4.21 3nhmA1 CYS 80 HB2 0.19 -0.01 -0.02 -0.04 2.97 3.09 3nhmA1 CYS 80 HB3 0.11 0.10 0.01 -0.04 2.97 3.15 3nhmA1 GLY 81 H 0.12 0.59 -0.24 -0.55 8.43 8.36 3nhmA1 GLY 81 HA2 0.07 0.02 0.37 -0.51 4.01 3.96 3nhmA1 GLY 81 HA3 0.04 0.01 0.31 -0.51 4.01 3.86 3nhmA1 HIS 82 H 0.19 0.52 -0.21 -0.55 8.41 8.36 3nhmA1 HIS 82 HA 0.08 -0.01 0.40 -0.75 4.63 4.35 3nhmA1 HIS 82 HB2 0.18 0.15 0.16 -0.04 3.26 3.71 3nhmA1 HIS 82 HB3 0.12 -0.04 -0.06 -0.04 3.20 3.17 3nhmA1 HIS 82 HD2 0.07 0.02 -0.12 -0.04 6.97 6.90 3nhmA1 HIS 82 HE1 0.03 -0.03 -0.03 -0.04 7.75 7.68 3nhmA1 PHE 83 H 0.46 0.45 -0.20 -0.55 8.34 8.50 3nhmA1 PHE 83 HA 0.05 -0.06 0.31 -0.75 4.62 4.17 3nhmA1 PHE 83 HB2 0.04 0.05 0.17 -0.04 3.15 3.37 3nhmA1 PHE 83 HB3 0.00 0.16 -0.14 -0.04 3.06 3.04 3nhmA1 PHE 83 HD2 0.01 0.13 -0.04 -0.04 7.28 7.33 3nhmA1 PHE 83 HE2 -0.02 -0.03 -0.12 -0.04 7.38 7.17 3nhmA1 PHE 83 HZ -0.01 -0.03 -0.09 -0.04 7.32 7.15 3nhmA1 ARG 84 H 0.18 0.56 -0.15 -0.55 8.46 8.50 3nhmA1 ARG 84 HA 0.09 0.12 0.40 -0.75 4.34 4.18 3nhmA1 ARG 84 HB2 0.07 0.04 0.06 -0.04 1.90 2.03 3nhmA1 ARG 84 HB3 0.05 -0.05 0.03 -0.04 1.80 1.79 3nhmA1 ARG 84 HG2 0.08 0.24 -0.03 -0.04 1.67 1.93 3nhmA1 ARG 84 HG3 0.05 -0.13 -0.02 -0.04 1.67 1.52 3nhmA1 ARG 84 HD2 0.05 0.02 0.03 -0.04 3.22 3.28 3nhmA1 ARG 84 HD3 0.09 0.05 -0.10 -0.04 3.22 3.23 3nhmA1 SER 85 H 0.08 0.31 -0.43 -0.55 8.46 7.88 3nhmA1 SER 85 HA 0.03 0.06 0.56 -0.75 4.49 4.39 3nhmA1 SER 85 HB2 0.02 -0.13 0.06 -0.04 3.95 3.87 3nhmA1 SER 85 HB3 0.02 0.03 0.08 -0.04 3.93 4.02 3nhmA1 GLU 86 H 0.04 0.50 -0.10 -0.55 8.60 8.50 3nhmA1 GLU 86 HA 0.01 0.07 0.60 -0.75 4.29 4.22 3nhmA1 GLU 86 HB2 -0.09 0.09 0.16 -0.04 2.09 2.21 3nhmA1 GLU 86 HB3 -0.06 -0.14 0.03 -0.04 1.99 1.77 3nhmA1 GLU 86 HG2 0.06 0.22 0.03 -0.04 2.34 2.60 3nhmA1 GLU 86 HG3 -0.06 -0.05 -0.04 -0.04 2.34 2.15 3nhmA1 PRO 87 HA 0.02 0.11 0.39 -0.51 4.44 4.45 3nhmA1 PRO 87 HB2 -0.01 -0.02 0.08 -0.04 2.28 2.29 3nhmA1 PRO 87 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 3nhmA1 PRO 87 HG2 0.00 -0.02 0.12 -0.04 2.03 2.09 3nhmA1 PRO 87 HG3 0.01 0.10 0.14 -0.04 2.03 2.23 3nhmA1 PRO 87 HD2 -0.00 0.01 0.25 -0.04 3.68 3.90 3nhmA1 PRO 87 HD3 0.01 0.39 0.44 -0.04 3.65 4.45 3nhmA1 THR 88 H -0.02 0.04 -0.37 -0.55 8.28 7.39 3nhmA1 THR 88 HA 0.02 0.13 0.52 -0.75 4.39 4.31 3nhmA1 THR 88 HB -0.02 -0.05 0.06 -0.04 4.32 4.26 3nhmA1 THR 88 HG23 -0.07 -0.01 -0.08 -0.04 1.22 1.02 3nhmA1 LEU 89 H -0.03 0.51 -0.17 -0.55 8.37 8.13 3nhmA1 LEU 89 HA -0.12 0.21 0.92 -0.75 4.35 4.60 3nhmA1 LEU 89 HB2 -0.44 0.15 0.04 -0.04 1.64 1.34 3nhmA1 LEU 89 HB3 -0.85 -0.04 0.07 -0.04 1.64 0.78 3nhmA1 LEU 89 HG -0.24 -0.15 -0.25 -0.04 1.64 0.96 3nhmA1 LEU 89 HD13 -0.79 -0.02 -0.12 -0.04 0.93 -0.04 3nhmA1 LEU 89 HD23 -0.23 0.10 -0.34 -0.04 0.89 0.38 3nhmA1 LYS 90 H 0.06 0.26 0.03 -0.55 8.42 8.22 3nhmA1 LYS 90 HA 0.07 0.11 0.31 -0.75 4.32 4.05 3nhmA1 LYS 90 HB2 0.05 0.12 -0.08 -0.04 1.87 1.92 3nhmA1 LYS 90 HB3 0.09 -0.04 0.06 -0.04 1.79 1.86 3nhmA1 LYS 90 HG2 0.07 -0.05 -0.24 -0.04 1.46 1.20 3nhmA1 LYS 90 HG3 0.06 0.02 0.06 -0.04 1.46 1.56 3nhmA1 LYS 90 HD2 0.04 -0.09 -0.02 -0.04 1.69 1.58 3nhmA1 LYS 90 HD3 0.04 0.09 -0.02 -0.04 1.68 1.74 3nhmA1 LYS 90 HE2 0.04 0.07 0.03 -0.04 2.99 3.08 3nhmA1 LYS 90 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 3nhmA1 HIS 91 H 0.39 0.05 -0.44 -0.55 8.41 7.86 3nhmA1 HIS 91 HA 0.03 0.07 0.46 -0.75 4.63 4.43 3nhmA1 HIS 91 HB2 0.02 0.02 0.04 -0.04 3.26 3.30 3nhmA1 HIS 91 HB3 0.01 -0.06 0.01 -0.04 3.20 3.12 3nhmA1 HIS 91 HD2 0.02 -0.01 -0.13 -0.04 6.97 6.80 3nhmA1 HIS 91 HE1 -0.02 0.34 0.01 -0.04 7.75 8.04 3nhmA1 ILE 92 H -0.41 0.37 -0.28 -0.55 8.25 7.37 3nhmA1 ILE 92 HA -0.23 0.13 0.41 -0.75 4.18 3.73 3nhmA1 ILE 92 HB 0.17 -0.02 0.06 -0.04 1.89 2.05 3nhmA1 ILE 92 HG12 -0.48 0.09 -0.00 -0.04 1.49 1.05 3nhmA1 ILE 92 HG13 -0.67 -0.10 0.07 -0.04 1.21 0.47 3nhmA1 ILE 92 HG23 0.07 0.02 -0.36 -0.04 0.93 0.61 3nhmA1 ILE 92 HD13 -0.09 -0.02 0.03 -0.04 0.88 0.76 3nhmA1 PRO 93 HA -0.04 0.02 0.51 -0.51 4.44 4.43 3nhmA1 PRO 93 HB2 -0.04 -0.10 -0.00 -0.04 2.28 2.09 3nhmA1 PRO 93 HB3 -0.02 0.07 0.15 -0.04 2.02 2.18 3nhmA1 PRO 93 HG2 -0.03 -0.15 0.21 -0.04 2.03 2.02 3nhmA1 PRO 93 HG3 -0.01 0.04 0.01 -0.04 2.03 2.03 3nhmA1 PRO 93 HD2 -0.04 0.26 0.30 -0.04 3.68 4.16 3nhmA1 PRO 93 HD3 -0.01 0.23 0.31 -0.04 3.65 4.14 3nhmA1 VAL 94 H -0.10 0.10 0.28 -0.55 8.24 7.97 3nhmA1 VAL 94 HA -0.13 0.25 1.08 -0.75 4.13 4.58 3nhmA1 VAL 94 HB -0.22 -0.06 0.14 -0.04 2.12 1.93 3nhmA1 VAL 94 HG13 -0.19 -0.04 -0.24 -0.04 0.97 0.47 3nhmA1 VAL 94 HG23 -0.21 0.08 -0.17 -0.04 0.95 0.61 3nhmA1 ILE 95 H -0.09 0.82 0.38 -0.55 8.25 8.81 3nhmA1 ILE 95 HA -0.11 0.21 1.05 -0.75 4.18 4.57 3nhmA1 ILE 95 HB -0.08 -0.04 0.12 -0.04 1.89 1.86 3nhmA1 ILE 95 HG12 -0.08 0.02 -0.24 -0.04 1.49 1.15 3nhmA1 ILE 95 HG13 -0.09 0.09 -0.23 -0.04 1.21 0.93 3nhmA1 ILE 95 HG23 -0.05 -0.02 -0.24 -0.04 0.93 0.57 3nhmA1 ILE 95 HD13 -0.10 -0.01 -0.21 -0.04 0.88 0.52 3nhmA1 PHE 96 H -0.08 0.56 0.35 -0.55 8.34 8.62 3nhmA1 PHE 96 HA -0.29 0.35 0.96 -0.75 4.62 4.89 3nhmA1 PHE 96 HB2 -0.59 0.04 0.22 -0.04 3.15 2.78 3nhmA1 PHE 96 HB3 -0.84 -0.07 -0.04 -0.04 3.06 2.07 3nhmA1 PHE 96 HD2 -0.30 0.03 -0.24 -0.04 7.28 6.72 3nhmA1 PHE 96 HE2 -1.18 0.02 -0.16 -0.04 7.38 6.01 3nhmA1 PHE 96 HZ -0.46 0.07 -0.49 -0.04 7.32 6.40 3nhmA1 VAL 97 H -0.19 0.79 0.35 -0.55 8.24 8.63 3nhmA1 VAL 97 HA -0.12 0.39 1.00 -0.75 4.13 4.64 3nhmA1 VAL 97 HB -0.10 -0.00 0.04 -0.04 2.12 2.01 3nhmA1 VAL 97 HG13 -0.07 -0.02 -0.17 -0.04 0.97 0.67 3nhmA1 VAL 97 HG23 -0.07 -0.00 -0.24 -0.04 0.95 0.60 3nhmA1 SER 98 H -0.08 0.61 0.31 -0.55 8.46 8.75 3nhmA1 SER 98 HA -0.07 0.12 0.98 -0.75 4.49 4.77 3nhmA1 SER 98 HB2 -0.11 -0.09 0.01 -0.04 3.95 3.71 3nhmA1 SER 98 HB3 0.10 0.27 0.07 -0.04 3.93 4.34 3nhmA1 GLY 99 H -0.03 0.10 0.25 -0.55 8.43 8.21 3nhmA1 GLY 99 HA2 -0.12 0.17 0.65 -0.51 4.01 4.21 3nhmA1 GLY 99 HA3 -0.27 0.03 0.36 -0.51 4.01 3.63 3nhmA1 TYR 100 H 0.13 -0.05 -0.01 -0.55 8.29 7.81 3nhmA1 TYR 100 HA 0.05 0.19 0.86 -0.75 4.56 4.91 3nhmA1 TYR 100 HB2 0.09 -0.07 0.07 -0.04 3.06 3.11 3nhmA1 TYR 100 HB3 0.06 0.13 0.01 -0.04 2.98 3.13 3nhmA1 TYR 100 HD2 0.03 -0.04 0.04 -0.04 7.15 7.14 3nhmA1 TYR 100 HE2 0.01 0.01 0.00 -0.04 6.85 6.83 3nhmA1 ALA 101 H 0.15 0.12 0.02 -0.55 8.40 8.14 3nhmA1 ALA 101 HA 0.04 0.14 0.16 -0.75 4.34 3.92 3nhmA1 ALA 101 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 3nhmA1 PRO 107 HA -0.01 -0.11 0.25 -0.51 4.44 4.06 3nhmA1 PRO 107 HB2 -0.01 -0.11 -0.04 -0.04 2.28 2.07 3nhmA1 PRO 107 HB3 -0.02 0.00 0.05 -0.04 2.02 2.02 3nhmA1 PRO 107 HG2 -0.02 0.00 0.05 -0.04 2.03 2.03 3nhmA1 PRO 107 HG3 -0.03 0.00 0.02 -0.04 2.03 1.97 3nhmA1 PRO 107 HD2 -0.05 0.04 0.05 -0.04 3.68 3.68 3nhmA1 PRO 107 HD3 -0.04 -0.02 0.05 -0.04 3.65 3.60 3nhmA1 ALA 108 H -0.00 0.09 0.09 -0.55 8.40 8.04 3nhmA1 ALA 108 HA 0.01 0.17 0.39 -0.75 4.34 4.16 3nhmA1 ALA 108 HB3 0.00 -0.00 0.08 -0.04 1.41 1.45 3nhmA1 ASP 109 H 0.00 -0.04 -0.26 -0.55 8.40 7.55 3nhmA1 ASP 109 HA 0.01 0.19 0.64 -0.75 4.63 4.72 3nhmA1 ASP 109 HB2 0.01 0.03 0.08 -0.04 2.71 2.78 3nhmA1 ASP 109 HB3 0.00 -0.06 0.02 -0.04 2.70 2.62 3nhmA1 GLN 110 H 0.01 0.22 -0.35 -0.55 8.47 7.81 3nhmA1 GLN 110 HA 0.03 0.14 0.73 -0.75 4.36 4.51 3nhmA1 GLN 110 HB2 0.01 0.10 0.04 -0.04 2.15 2.26 3nhmA1 GLN 110 HB3 0.04 0.07 0.01 -0.04 2.02 2.11 3nhmA1 GLN 110 HG2 -0.00 -0.14 -0.10 -0.04 2.40 2.12 3nhmA1 GLN 110 HG3 -0.02 -0.04 -0.02 -0.04 2.39 2.27 3nhmA1 GLN 110 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 3nhmA1 GLN 110 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.64 3nhmA1 PRO 111 HA 0.05 0.12 0.44 -0.51 4.44 4.55 3nhmA1 PRO 111 HB2 0.08 -0.00 -0.21 -0.04 2.28 2.11 3nhmA1 PRO 111 HB3 0.07 0.08 -0.03 -0.04 2.02 2.09 3nhmA1 PRO 111 HG2 0.24 -0.07 0.04 -0.04 2.03 2.21 3nhmA1 PRO 111 HG3 0.12 0.02 0.07 -0.04 2.03 2.19 3nhmA1 PRO 111 HD2 0.09 -0.01 0.17 -0.04 3.68 3.89 3nhmA1 PRO 111 HD3 0.06 0.17 0.17 -0.04 3.65 4.01 3nhmA1 VAL 112 H 0.01 0.29 0.15 -0.55 8.24 8.15 3nhmA1 VAL 112 HA 0.12 0.10 0.78 -0.75 4.13 4.39 3nhmA1 VAL 112 HB 0.03 0.02 0.03 -0.04 2.12 2.15 3nhmA1 VAL 112 HG13 0.09 0.02 -0.24 -0.04 0.97 0.79 3nhmA1 VAL 112 HG23 -0.00 0.00 -0.05 -0.04 0.95 0.86 3nhmA1 PRO 113 HA -0.47 0.08 0.49 -0.51 4.44 4.03 3nhmA1 PRO 113 HB2 -0.55 0.18 0.08 -0.04 2.28 1.95 3nhmA1 PRO 113 HB3 -2.05 -0.05 -0.01 -0.04 2.02 -0.13 3nhmA1 PRO 113 HG2 -0.11 0.03 -0.12 -0.04 2.03 1.79 3nhmA1 PRO 113 HG3 -0.19 -0.05 -0.02 -0.04 2.03 1.73 3nhmA1 PRO 113 HD2 -0.00 0.11 0.16 -0.04 3.68 3.90 3nhmA1 PRO 113 HD3 -0.56 0.08 0.08 -0.04 3.65 3.20 3nhmA1 ASP 114 H -0.20 0.43 0.40 -0.55 8.40 8.48 3nhmA1 ASP 114 HA -0.06 0.12 0.61 -0.75 4.63 4.54 3nhmA1 ASP 114 HB2 -0.08 0.06 0.20 -0.04 2.71 2.85 3nhmA1 ASP 114 HB3 -0.04 -0.02 0.13 -0.04 2.70 2.74 3nhmA1 ALA 115 H -0.13 0.32 0.20 -0.55 8.40 8.24 3nhmA1 ALA 115 HA 0.01 0.12 0.57 -0.75 4.34 4.28 3nhmA1 ALA 115 HB3 -0.02 0.01 -0.05 -0.04 1.41 1.31 3nhmA1 TYR 116 H 0.12 0.27 0.11 -0.55 8.29 8.23 3nhmA1 TYR 116 HA 0.03 0.15 0.97 -0.75 4.56 4.96 3nhmA1 TYR 116 HB2 -0.02 0.05 -0.26 -0.04 3.06 2.79 3nhmA1 TYR 116 HB3 0.02 -0.01 0.07 -0.04 2.98 3.02 3nhmA1 TYR 116 HD2 0.08 0.02 -0.34 -0.04 7.15 6.88 3nhmA1 TYR 116 HE2 0.22 0.04 -0.09 -0.04 6.85 6.98 3nhmA1 LEU 117 H -0.01 0.91 0.37 -0.55 8.37 9.09 3nhmA1 LEU 117 HA 0.13 0.16 0.97 -0.75 4.35 4.85 3nhmA1 LEU 117 HB2 -0.01 0.02 0.05 -0.04 1.64 1.67 3nhmA1 LEU 117 HB3 0.02 -0.01 -0.09 -0.04 1.64 1.52 3nhmA1 LEU 117 HG 0.02 -0.02 -0.25 -0.04 1.64 1.35 3nhmA1 LEU 117 HD13 -0.01 -0.00 -0.16 -0.04 0.93 0.72 3nhmA1 LEU 117 HD23 0.04 0.06 -0.05 -0.04 0.89 0.90 3nhmA1 VAL 118 H 0.10 0.17 0.09 -0.55 8.24 8.05 3nhmA1 VAL 118 HA 0.11 0.23 0.84 -0.75 4.13 4.56 3nhmA1 VAL 118 HB 0.05 -0.02 0.04 -0.04 2.12 2.15 3nhmA1 VAL 118 HG13 0.03 0.06 -0.27 -0.04 0.97 0.76 3nhmA1 VAL 118 HG23 0.17 -0.00 -0.21 -0.04 0.95 0.86 3nhmA1 LYS 119 H -0.01 0.65 0.19 -0.55 8.42 8.70 3nhmA1 LYS 119 HA -0.02 -0.14 0.18 -0.75 4.32 3.59 3nhmA1 LYS 119 HB2 -0.06 -0.01 -0.05 -0.04 1.87 1.71 3nhmA1 LYS 119 HB3 -0.05 -0.02 -0.00 -0.04 1.79 1.67 3nhmA1 LYS 119 HG2 -0.05 -0.03 -0.10 -0.04 1.46 1.24 3nhmA1 LYS 119 HG3 -0.05 0.05 -0.19 -0.04 1.46 1.24 3nhmA1 LYS 119 HD2 -0.07 -0.09 -0.22 -0.04 1.69 1.27 3nhmA1 LYS 119 HD3 -0.07 0.01 -0.08 -0.04 1.68 1.50 3nhmA1 LYS 119 HE2 -0.07 0.02 -0.12 -0.04 2.99 2.78 3nhmA1 LYS 119 HE3 -0.08 0.11 -0.34 -0.04 2.99 2.64 3nhmA1 PRO 120 HA -0.04 -0.06 0.35 -0.51 4.44 4.19 3nhmA1 PRO 120 HB2 -0.02 0.03 0.00 -0.04 2.28 2.25 3nhmA1 PRO 120 HB3 -0.03 0.02 0.03 -0.04 2.02 1.99 3nhmA1 PRO 120 HG2 -0.03 0.03 0.07 -0.04 2.03 2.06 3nhmA1 PRO 120 HG3 -0.04 -0.00 0.02 -0.04 2.03 1.96 3nhmA1 PRO 120 HD2 -0.02 0.06 0.27 -0.04 3.68 3.96 3nhmA1 PRO 120 HD3 -0.03 0.17 0.33 -0.04 3.65 4.07 3nhmA1 VAL 121 H -0.03 0.09 0.05 -0.55 8.24 7.81 3nhmA1 VAL 121 HA -0.01 0.23 0.70 -0.75 4.13 4.30 3nhmA1 VAL 121 HB -0.03 -0.02 -0.03 -0.04 2.12 2.00 3nhmA1 VAL 121 HG13 -0.01 0.02 -0.26 -0.04 0.97 0.67 3nhmA1 VAL 121 HG23 -0.02 -0.00 -0.29 -0.04 0.95 0.60 3nhmA1 LYS 122 H -0.00 0.19 0.13 -0.55 8.42 8.18 3nhmA1 LYS 122 HA -0.00 0.16 0.50 -0.75 4.32 4.22 3nhmA1 LYS 122 HB2 0.01 -0.12 0.19 -0.04 1.87 1.90 3nhmA1 LYS 122 HB3 0.00 0.03 0.07 -0.04 1.79 1.86 3nhmA1 LYS 122 HG2 -0.00 0.05 0.01 -0.04 1.46 1.48 3nhmA1 LYS 122 HG3 0.00 0.07 0.11 -0.04 1.46 1.60 3nhmA1 LYS 122 HD2 0.01 -0.03 0.06 -0.04 1.69 1.68 3nhmA1 LYS 122 HD3 0.00 -0.01 0.03 -0.04 1.68 1.67 3nhmA1 LYS 122 HE2 0.00 0.01 0.02 -0.04 2.99 2.97 3nhmA1 LYS 122 HE3 0.00 0.07 0.04 -0.04 2.99 3.06 3nhmA1 PRO 123 HA 0.00 0.03 0.31 -0.51 4.44 4.27 3nhmA1 PRO 123 HB2 0.01 0.04 0.09 -0.04 2.28 2.38 3nhmA1 PRO 123 HB3 0.01 0.06 0.05 -0.04 2.02 2.11 3nhmA1 PRO 123 HG2 -0.00 0.04 0.09 -0.04 2.03 2.11 3nhmA1 PRO 123 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 3nhmA1 PRO 123 HD2 -0.00 0.07 0.21 -0.04 3.68 3.91 3nhmA1 PRO 123 HD3 -0.01 0.30 0.35 -0.04 3.65 4.26 3nhmA1 PRO 124 HA 0.04 0.09 0.41 -0.51 4.44 4.48 3nhmA1 PRO 124 HB2 0.02 0.02 -0.02 -0.04 2.28 2.25 3nhmA1 PRO 124 HB3 0.03 0.06 0.05 -0.04 2.02 2.12 3nhmA1 PRO 124 HG2 0.01 0.06 0.02 -0.04 2.03 2.08 3nhmA1 PRO 124 HG3 0.02 0.07 0.03 -0.04 2.03 2.11 3nhmA1 PRO 124 HD2 0.01 0.01 -0.18 -0.04 3.68 3.48 3nhmA1 PRO 124 HD3 0.01 0.14 0.07 -0.04 3.65 3.84 3nhmA1 VAL 125 H 0.02 0.24 -0.23 -0.55 8.24 7.71 3nhmA1 VAL 125 HA 0.03 0.05 0.42 -0.75 4.13 3.87 3nhmA1 VAL 125 HB 0.01 0.08 0.13 -0.04 2.12 2.30 3nhmA1 VAL 125 HG13 0.02 0.00 -0.08 -0.04 0.97 0.87 3nhmA1 VAL 125 HG23 0.01 -0.01 0.04 -0.04 0.95 0.95 3nhmA1 LEU 126 H 0.00 0.43 -0.18 -0.55 8.37 8.08 3nhmA1 LEU 126 HA -0.02 0.00 0.28 -0.75 4.35 3.85 3nhmA1 LEU 126 HB2 -0.02 -0.05 -0.08 -0.04 1.64 1.44 3nhmA1 LEU 126 HB3 -0.01 0.15 0.04 -0.04 1.64 1.78 3nhmA1 LEU 126 HG -0.08 0.04 -0.30 -0.04 1.64 1.26 3nhmA1 LEU 126 HD13 -0.07 -0.02 -0.10 -0.04 0.93 0.70 3nhmA1 LEU 126 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.66 3nhmA1 ILE 127 H 0.03 0.55 -0.14 -0.55 8.25 8.15 3nhmA1 ILE 127 HA 0.04 0.03 0.31 -0.75 4.18 3.80 3nhmA1 ILE 127 HB 0.11 0.07 0.13 -0.04 1.89 2.16 3nhmA1 ILE 127 HG12 0.06 0.27 0.08 -0.04 1.49 1.86 3nhmA1 ILE 127 HG13 0.09 -0.06 -0.05 -0.04 1.21 1.16 3nhmA1 ILE 127 HG23 0.28 -0.01 -0.11 -0.04 0.93 1.05 3nhmA1 ILE 127 HD13 0.17 0.00 -0.04 -0.04 0.88 0.97 3nhmA1 ALA 128 H 0.08 0.53 -0.15 -0.55 8.40 8.32 3nhmA1 ALA 128 HA 0.20 -0.00 0.37 -0.75 4.34 4.15 3nhmA1 ALA 128 HB3 0.07 0.02 0.10 -0.04 1.41 1.55 3nhmA1 GLN 129 H 0.02 0.55 -0.25 -0.55 8.47 8.24 3nhmA1 GLN 129 HA 0.02 -0.01 0.42 -0.75 4.36 4.03 3nhmA1 GLN 129 HB2 -0.02 0.15 0.16 -0.04 2.15 2.40 3nhmA1 GLN 129 HB3 -0.03 -0.04 -0.10 -0.04 2.02 1.81 3nhmA1 GLN 129 HG2 0.01 0.05 -0.02 -0.04 2.40 2.40 3nhmA1 GLN 129 HG3 0.00 -0.07 -0.08 -0.04 2.39 2.20 3nhmA1 GLN 129 HE21 0.02 0.02 0.00 -0.04 6.97 6.96 3nhmA1 GLN 129 HE22 0.02 -0.02 -0.02 -0.04 7.69 7.63 3nhmA1 LEU 130 H -0.08 0.61 -0.09 -0.55 8.37 8.25 3nhmA1 LEU 130 HA -0.14 -0.01 0.32 -0.75 4.35 3.77 3nhmA1 LEU 130 HB2 -0.33 0.19 0.15 -0.04 1.64 1.61 3nhmA1 LEU 130 HB3 -0.60 -0.01 -0.10 -0.04 1.64 0.89 3nhmA1 LEU 130 HG -0.25 0.07 -0.08 -0.04 1.64 1.34 3nhmA1 LEU 130 HD13 -0.87 -0.02 -0.14 -0.04 0.93 -0.14 3nhmA1 LEU 130 HD23 -0.29 -0.01 -0.16 -0.04 0.89 0.39 3nhmA1 HIS 131 H 0.02 0.52 -0.14 -0.55 8.41 8.27 3nhmA1 HIS 131 HA 0.14 0.03 0.37 -0.75 4.63 4.42 3nhmA1 HIS 131 HB2 0.09 0.09 0.13 -0.04 3.26 3.53 3nhmA1 HIS 131 HB3 0.07 -0.04 -0.02 -0.04 3.20 3.17 3nhmA1 HIS 131 HD2 0.11 -0.05 -0.17 -0.04 6.97 6.82 3nhmA1 HIS 131 HE1 -0.27 0.07 -0.01 -0.04 7.75 7.49 3nhmA1 ALA 132 H 0.11 0.53 -0.18 -0.55 8.40 8.31 3nhmA1 ALA 132 HA 0.07 -0.00 0.44 -0.75 4.34 4.09 3nhmA1 ALA 132 HB3 0.04 0.01 0.13 -0.04 1.41 1.55 3nhmA1 LEU 133 H 0.02 0.67 0.00 -0.55 8.37 8.51 3nhmA1 LEU 133 HA 0.01 -0.01 0.40 -0.75 4.35 4.00 3nhmA1 LEU 133 HB2 -0.03 0.09 0.11 -0.04 1.64 1.77 3nhmA1 LEU 133 HB3 -0.02 -0.02 -0.01 -0.04 1.64 1.55 3nhmA1 LEU 133 HG -0.02 0.17 0.03 -0.04 1.64 1.77 3nhmA1 LEU 133 HD13 -0.06 -0.04 -0.22 -0.04 0.93 0.57 3nhmA1 LEU 133 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.77 3nhmA1 LEU 134 H 0.04 0.75 -0.07 -0.55 8.37 8.54 3nhmA1 LEU 134 HA 0.04 0.08 0.42 -0.75 4.35 4.14 3nhmA1 LEU 134 HB2 0.13 0.04 0.09 -0.04 1.64 1.86 3nhmA1 LEU 134 HB3 0.11 -0.06 -0.01 -0.04 1.64 1.64 3nhmA1 LEU 134 HG -0.01 0.08 -0.00 -0.04 1.64 1.67 3nhmA1 LEU 134 HD13 0.16 -0.04 -0.19 -0.04 0.93 0.81 3nhmA1 LEU 134 HD23 0.04 -0.00 -0.14 -0.04 0.89 0.74 3nhmA1 ALA 135 H 0.08 0.50 -0.33 -0.55 8.40 8.10 3nhmA1 ALA 135 HA 0.06 -0.01 0.49 -0.75 4.34 4.12 3nhmA1 ALA 135 HB3 0.06 -0.01 0.14 -0.04 1.41 1.56 3nhmA1 ARG 136 H 0.04 0.61 0.02 -0.55 8.46 8.58 3nhmA1 ARG 136 HA 0.03 -0.03 0.43 -0.75 4.34 4.01 3nhmA1 ARG 136 HB2 0.02 -0.08 0.11 -0.04 1.90 1.91 3nhmA1 ARG 136 HB3 0.02 0.08 0.23 -0.04 1.80 2.08 3nhmA1 ARG 136 HG2 0.01 -0.07 -0.00 -0.04 1.67 1.57 3nhmA1 ARG 136 HG3 0.02 0.07 -0.22 -0.04 1.67 1.50 3nhmA1 ARG 136 HD2 0.02 0.04 0.10 -0.04 3.22 3.34 3nhmA1 ARG 136 HD3 0.02 -0.08 0.02 -0.04 3.22 3.14 3nhmA1 ALA 137 H 0.03 0.64 0.04 -0.55 8.40 8.57 3nhmA1 ALA 137 HA 0.04 -0.03 0.38 -0.75 4.34 3.98 3nhmA1 ALA 137 HB3 0.05 0.01 0.14 -0.04 1.41 1.57 3nhmA1 GLU 138 H 0.05 0.25 -0.70 -0.55 8.60 7.65 3nhmA1 GLU 138 HA 0.05 0.04 0.35 -0.75 4.29 3.96 3nhmA1 GLU 138 HB2 0.05 0.16 0.11 -0.04 2.09 2.38 3nhmA1 GLU 138 HB3 0.04 0.08 0.14 -0.04 1.99 2.21 3nhmA1 GLU 138 HG2 0.03 -0.05 0.07 -0.04 2.34 2.35 3nhmA1 GLU 138 HG3 0.04 -0.03 0.04 -0.04 2.34 2.35