============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 6 1.040 35.573 -0.037 13.800 -99.200 -91.000 TRP6 6 1.020 35.176 -2.024 14.986 -99.200 -91.000 TYR 7 0.840 38.472 -2.027 6.608 -99.200 -91.000 PHE 14 1.000 32.424 3.053 11.424 -99.200 -91.000 TYR 28 0.840 29.553 5.353 6.164 -99.200 -91.000 TYR 35 0.840 28.967 11.711 2.053 -99.200 -91.000 TYR 41 0.840 32.598 5.515 24.082 -99.200 -91.000 TRP 56 1.040 27.793 6.045 12.976 -99.200 -91.000 TRP6 56 1.020 28.141 3.843 13.742 -99.200 -91.000 TRP 60 1.040 23.715 9.742 3.694 -99.200 -91.000 TRP6 60 1.020 25.788 8.622 3.841 -99.200 -91.000 TYR 64 0.840 34.113 18.238 -3.563 -99.200 -91.000 HIS 68 0.900 18.426 18.233 -0.708 -99.200 -91.000 TRP 73 1.040 24.866 2.971 10.436 -99.200 -91.000 TRP6 73 1.020 25.254 5.004 9.305 -99.200 -91.000 TYR 77 0.840 33.950 -2.923 20.948 -99.200 -91.000 PHE 89 1.000 20.180 0.768 7.194 -99.200 -91.000 TRP 101 1.040 2.682 7.561 2.309 -99.200 -91.000 TRP6 101 1.020 3.258 5.528 1.252 -99.200 -91.000 HIS 108 0.900 20.237 -6.819 8.597 -99.200 -91.000 PHE 111 1.000 29.345 -0.592 10.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1swnB1 GLY 16 HA2 -0.02 -0.06 0.12 -0.51 4.01 3.54 1swnB1 GLY 16 HA3 0.07 -0.00 0.17 -0.51 4.01 3.74 1swnB1 ILE 17 H -0.26 0.10 0.04 -0.55 8.25 7.58 1swnB1 ILE 17 HA 0.10 0.14 0.50 -0.75 4.18 4.16 1swnB1 ILE 17 HB -0.40 -0.05 -0.00 -0.04 1.89 1.40 1swnB1 ILE 17 HG12 -0.54 -0.03 -0.13 -0.04 1.49 0.76 1swnB1 ILE 17 HG13 -1.19 0.04 -0.18 -0.04 1.21 -0.16 1swnB1 ILE 17 HG23 -0.31 -0.01 -0.29 -0.04 0.93 0.28 1swnB1 ILE 17 HD13 -0.53 0.01 -0.07 -0.04 0.88 0.24 1swnB1 THR 18 H -0.09 0.00 -0.04 -0.55 8.28 7.60 1swnB1 THR 18 HA -0.03 0.05 0.30 -0.75 4.39 3.95 1swnB1 THR 18 HB -0.04 0.00 0.10 -0.04 4.32 4.34 1swnB1 THR 18 HG23 -0.04 0.04 -0.07 -0.04 1.22 1.11 1swnB1 GLY 19 H -0.01 0.54 0.40 -0.55 8.43 8.82 1swnB1 GLY 19 HA2 -0.10 -0.05 0.35 -0.51 4.01 3.71 1swnB1 GLY 19 HA3 -0.16 0.21 0.79 -0.51 4.01 4.34 1swnB1 THR 20 H -0.31 0.19 0.20 -0.55 8.28 7.80 1swnB1 THR 20 HA -0.29 0.21 0.95 -0.75 4.39 4.51 1swnB1 THR 20 HB -0.26 0.01 0.17 -0.04 4.32 4.20 1swnB1 THR 20 HG23 -0.53 0.00 -0.15 -0.04 1.22 0.50 1swnB1 TRP 21 H -0.54 0.69 0.42 -0.55 7.97 7.99 1swnB1 TRP 21 HA -0.33 0.35 0.99 -0.75 4.62 4.89 1swnB1 TRP 21 HB2 -1.78 -0.07 -0.03 -0.04 3.23 1.31 1swnB1 TRP 21 HB3 -0.38 -0.10 -0.08 -0.04 3.23 2.62 1swnB1 TRP 21 HD1 -0.68 0.03 -0.38 -0.04 7.22 6.15 1swnB1 TRP 21 HE1 -0.23 0.50 -0.22 -0.04 10.20 10.21 1swnB1 TRP 21 HE3 0.09 -0.11 -0.58 -0.04 7.59 6.96 1swnB1 TRP 21 HZ2 -0.05 0.13 -0.08 -0.04 7.44 7.40 1swnB1 TRP 21 HZ3 0.15 0.04 -0.33 -0.04 7.13 6.94 1swnB1 TRP 21 HH2 0.36 0.01 -0.28 -0.04 7.19 7.24 1swnB1 TYR 22 H 0.28 0.51 0.34 -0.55 8.29 8.87 1swnB1 TYR 22 HA 0.11 0.26 0.96 -0.75 4.56 5.14 1swnB1 TYR 22 HB2 0.05 -0.11 0.02 -0.04 3.06 2.98 1swnB1 TYR 22 HB3 0.05 0.09 0.02 -0.04 2.98 3.10 1swnB1 TYR 22 HD2 -0.05 0.06 -0.14 -0.04 7.15 6.98 1swnB1 TYR 22 HE2 -0.10 0.06 -0.08 -0.04 6.85 6.69 1swnB1 ASN 23 H 0.28 0.34 0.14 -0.55 8.53 8.74 1swnB1 ASN 23 HA 0.10 0.39 1.13 -0.75 4.76 5.62 1swnB1 ASN 23 HB2 -0.12 -0.04 0.19 -0.04 2.88 2.87 1swnB1 ASN 23 HB3 -0.04 0.03 -0.08 -0.04 2.79 2.65 1swnB1 ASN 23 HD21 0.19 0.04 -0.08 -0.04 7.03 7.14 1swnB1 ASN 23 HD22 0.12 0.07 -0.06 -0.04 7.74 7.83 1swnB1 GLN 24 H 0.03 0.15 0.22 -0.55 8.47 8.33 1swnB1 GLN 24 HA 0.06 0.18 0.40 -0.75 4.36 4.25 1swnB1 GLN 24 HB2 0.04 0.04 0.05 -0.04 2.15 2.24 1swnB1 GLN 24 HB3 0.04 0.04 0.11 -0.04 2.02 2.16 1swnB1 GLN 24 HG2 0.03 -0.13 0.17 -0.04 2.40 2.44 1swnB1 GLN 24 HG3 0.03 0.04 0.05 -0.04 2.39 2.47 1swnB1 GLN 24 HE21 0.05 -0.00 0.06 -0.04 6.97 7.04 1swnB1 GLN 24 HE22 0.05 0.02 0.05 -0.04 7.69 7.77 1swnB1 LEU 25 H 0.07 0.01 -0.09 -0.55 8.37 7.81 1swnB1 LEU 25 HA 0.04 0.19 0.50 -0.75 4.35 4.33 1swnB1 LEU 25 HB2 0.08 -0.06 0.04 -0.04 1.64 1.66 1swnB1 LEU 25 HB3 0.05 0.06 0.16 -0.04 1.64 1.87 1swnB1 LEU 25 HG 0.04 -0.04 0.04 -0.04 1.64 1.65 1swnB1 LEU 25 HD13 0.03 0.02 0.01 -0.04 0.93 0.94 1swnB1 LEU 25 HD23 0.03 -0.03 -0.12 -0.04 0.89 0.73 1swnB1 GLY 26 H 0.09 0.25 -0.61 -0.55 8.43 7.61 1swnB1 GLY 26 HA2 0.08 0.06 0.26 -0.51 4.01 3.90 1swnB1 GLY 26 HA3 0.06 0.15 0.59 -0.51 4.01 4.30 1swnB1 SER 27 H 0.13 -0.13 -0.28 -0.55 8.46 7.63 1swnB1 SER 27 HA 0.05 0.28 0.66 -0.75 4.49 4.72 1swnB1 SER 27 HB2 0.25 -0.12 -0.05 -0.04 3.95 3.98 1swnB1 SER 27 HB3 -0.05 0.02 0.06 -0.04 3.93 3.92 1swnB1 THR 28 H -0.26 0.54 0.24 -0.55 8.28 8.24 1swnB1 THR 28 HA -0.12 0.20 0.97 -0.75 4.39 4.68 1swnB1 THR 28 HB -0.07 0.03 0.02 -0.04 4.32 4.25 1swnB1 THR 28 HG23 -0.24 -0.01 -0.22 -0.04 1.22 0.71 1swnB1 PHE 29 H -0.36 0.58 0.33 -0.55 8.34 8.33 1swnB1 PHE 29 HA -0.22 0.26 0.97 -0.75 4.62 4.88 1swnB1 PHE 29 HB2 -0.28 0.09 -0.01 -0.04 3.15 2.91 1swnB1 PHE 29 HB3 -0.32 -0.07 -0.18 -0.04 3.06 2.45 1swnB1 PHE 29 HD2 -0.47 -0.01 -0.36 -0.04 7.28 6.40 1swnB1 PHE 29 HE2 -1.62 -0.01 -0.26 -0.04 7.38 5.45 1swnB1 PHE 29 HZ -1.20 0.00 -0.23 -0.04 7.32 5.84 1swnB1 ILE 30 H 0.00 0.47 0.31 -0.55 8.25 8.49 1swnB1 ILE 30 HA -0.11 0.34 1.05 -0.75 4.18 4.70 1swnB1 ILE 30 HB -0.05 -0.08 0.19 -0.04 1.89 1.92 1swnB1 ILE 30 HG12 -0.08 -0.01 -0.06 -0.04 1.49 1.30 1swnB1 ILE 30 HG13 -0.15 0.05 -0.13 -0.04 1.21 0.94 1swnB1 ILE 30 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1swnB1 ILE 30 HD13 -0.08 -0.04 -0.16 -0.04 0.88 0.57 1swnB1 VAL 31 H -0.01 0.73 0.34 -0.55 8.24 8.75 1swnB1 VAL 31 HA -0.07 0.27 1.17 -0.75 4.13 4.75 1swnB1 VAL 31 HB -0.11 -0.05 -0.42 -0.04 2.12 1.50 1swnB1 VAL 31 HG13 -0.25 -0.02 -0.29 -0.04 0.97 0.37 1swnB1 VAL 31 HG23 0.04 0.03 -0.20 -0.04 0.95 0.78 1swnB1 THR 32 H -0.07 0.59 0.34 -0.55 8.28 8.59 1swnB1 THR 32 HA -0.05 0.10 0.92 -0.75 4.39 4.60 1swnB1 THR 32 HB -0.03 -0.02 0.10 -0.04 4.32 4.33 1swnB1 THR 32 HG23 -0.02 0.00 -0.09 -0.04 1.22 1.07 1swnB1 ALA 33 H -0.08 0.15 0.11 -0.55 8.40 8.03 1swnB1 ALA 33 HA -0.06 0.30 1.00 -0.75 4.34 4.83 1swnB1 ALA 33 HB3 -0.38 0.01 0.01 -0.04 1.41 1.00 1swnB1 GLY 34 H 0.12 0.59 0.18 -0.55 8.43 8.77 1swnB1 GLY 34 HA2 0.05 0.11 0.52 -0.51 4.01 4.18 1swnB1 GLY 34 HA3 0.07 -0.08 0.36 -0.51 4.01 3.85 1swnB1 ALA 35 H 0.04 0.15 0.21 -0.55 8.40 8.26 1swnB1 ALA 35 HA 0.08 0.20 0.53 -0.75 4.34 4.40 1swnB1 ALA 35 HB3 0.03 0.02 0.13 -0.04 1.41 1.54 1swnB1 ASP 36 H 0.02 -0.03 -0.10 -0.55 8.40 7.74 1swnB1 ASP 36 HA -0.03 0.17 0.53 -0.75 4.63 4.55 1swnB1 ASP 36 HB2 -0.00 0.01 0.09 -0.04 2.71 2.76 1swnB1 ASP 36 HB3 0.00 -0.09 0.03 -0.04 2.70 2.59 1swnB1 GLY 37 H -0.01 0.20 -0.42 -0.55 8.43 7.66 1swnB1 GLY 37 HA2 -0.75 0.09 0.26 -0.51 4.01 3.09 1swnB1 GLY 37 HA3 -0.25 0.20 0.89 -0.51 4.01 4.34 1swnB1 ALA 38 H 0.07 -0.15 0.02 -0.55 8.40 7.80 1swnB1 ALA 38 HA 0.07 0.33 0.79 -0.75 4.34 4.78 1swnB1 ALA 38 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 1swnB1 LEU 39 H 0.05 0.39 0.25 -0.55 8.37 8.52 1swnB1 LEU 39 HA -0.03 0.26 0.75 -0.75 4.35 4.58 1swnB1 LEU 39 HB2 0.08 0.02 -0.42 -0.04 1.64 1.28 1swnB1 LEU 39 HB3 -0.04 -0.07 -0.12 -0.04 1.64 1.38 1swnB1 LEU 39 HG -0.20 -0.00 -0.23 -0.04 1.64 1.17 1swnB1 LEU 39 HD13 -0.14 0.02 -0.22 -0.04 0.93 0.55 1swnB1 LEU 39 HD23 0.06 0.01 -0.29 -0.04 0.89 0.63 1swnB1 THR 40 H -0.06 0.45 0.30 -0.55 8.28 8.43 1swnB1 THR 40 HA -0.05 0.30 0.99 -0.75 4.39 4.88 1swnB1 THR 40 HB -0.03 0.05 0.08 -0.04 4.32 4.38 1swnB1 THR 40 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.07 1swnB1 GLY 41 H -0.06 0.54 0.38 -0.55 8.43 8.74 1swnB1 GLY 41 HA2 -0.04 0.02 0.51 -0.51 4.01 3.99 1swnB1 GLY 41 HA3 -0.08 0.29 0.63 -0.51 4.01 4.34 1swnB1 THR 42 H -0.02 0.42 0.37 -0.55 8.28 8.51 1swnB1 THR 42 HA 0.03 0.19 1.05 -0.75 4.39 4.91 1swnB1 THR 42 HB 0.05 0.08 0.12 -0.04 4.32 4.53 1swnB1 THR 42 HG23 0.00 -0.01 -0.15 -0.04 1.22 1.02 1swnB1 TYR 43 H 0.20 0.66 0.34 -0.55 8.29 8.94 1swnB1 TYR 43 HA 0.08 0.19 0.92 -0.75 4.56 4.99 1swnB1 TYR 43 HB2 -0.08 -0.04 -0.10 -0.04 3.06 2.79 1swnB1 TYR 43 HB3 0.13 -0.01 0.03 -0.04 2.98 3.09 1swnB1 TYR 43 HD2 0.08 -0.00 -0.21 -0.04 7.15 6.98 1swnB1 TYR 43 HE2 0.14 -0.02 -0.16 -0.04 6.85 6.77 1swnB1 GLU 44 H -0.28 0.83 0.33 -0.55 8.60 8.93 1swnB1 GLU 44 HA 0.28 0.46 0.65 -0.75 4.29 4.93 1swnB1 GLU 44 HB2 0.08 0.09 -0.12 -0.04 2.09 2.10 1swnB1 GLU 44 HB3 0.03 -0.08 -0.34 -0.04 1.99 1.55 1swnB1 GLU 44 HG2 0.00 -0.04 -0.28 -0.04 2.34 1.98 1swnB1 GLU 44 HG3 -0.00 -0.05 0.19 -0.04 2.34 2.44 1swnB1 ASN 49 HA -0.03 -0.04 0.23 -0.75 4.76 4.16 1swnB1 ASN 49 HB2 -0.06 -0.07 0.03 -0.04 2.88 2.74 1swnB1 ASN 49 HB3 -0.02 0.07 0.06 -0.04 2.79 2.85 1swnB1 ASN 49 HD21 -0.02 0.08 -0.12 -0.04 7.03 6.93 1swnB1 ASN 49 HD22 -0.07 -0.03 -0.07 -0.04 7.74 7.54 1swnB1 ALA 50 H -0.07 0.15 0.10 -0.55 8.40 8.04 1swnB1 ALA 50 HA -0.05 0.09 0.31 -0.75 4.34 3.95 1swnB1 ALA 50 HB3 -0.11 0.01 0.09 -0.04 1.41 1.36 1swnB1 GLU 51 H -0.18 0.06 -0.34 -0.55 8.60 7.60 1swnB1 GLU 51 HA -0.24 0.02 0.37 -0.75 4.29 3.68 1swnB1 GLU 51 HB2 -0.11 0.03 -0.03 -0.04 2.09 1.93 1swnB1 GLU 51 HB3 -0.08 0.03 0.03 -0.04 1.99 1.93 1swnB1 GLU 51 HG2 -0.21 0.05 0.00 -0.04 2.34 2.14 1swnB1 GLU 51 HG3 -0.70 -0.01 -0.01 -0.04 2.34 1.58 1swnB1 SER 52 H -0.05 0.65 -0.42 -0.55 8.46 8.09 1swnB1 SER 52 HA 0.11 0.13 0.83 -0.75 4.49 4.81 1swnB1 SER 52 HB2 0.05 0.26 0.18 -0.04 3.95 4.40 1swnB1 SER 52 HB3 0.16 -0.13 0.22 -0.04 3.93 4.14 1swnB1 ARG 53 H -0.15 0.39 -0.06 -0.55 8.46 8.10 1swnB1 ARG 53 HA 0.09 0.38 1.15 -0.75 4.34 5.20 1swnB1 ARG 53 HB2 -0.04 -0.03 0.09 -0.04 1.90 1.87 1swnB1 ARG 53 HB3 0.01 -0.03 -0.00 -0.04 1.80 1.73 1swnB1 ARG 53 HG2 0.01 0.07 -0.27 -0.04 1.67 1.44 1swnB1 ARG 53 HG3 -0.02 -0.06 -0.08 -0.04 1.67 1.47 1swnB1 ARG 53 HD2 0.00 -0.04 -0.07 -0.04 3.22 3.07 1swnB1 ARG 53 HD3 0.01 0.02 -0.15 -0.04 3.22 3.06 1swnB1 TYR 54 H 0.23 0.53 0.37 -0.55 8.29 8.87 1swnB1 TYR 54 HA 0.05 0.09 0.85 -0.75 4.56 4.80 1swnB1 TYR 54 HB2 0.04 -0.05 0.03 -0.04 3.06 3.04 1swnB1 TYR 54 HB3 -0.13 0.11 0.10 -0.04 2.98 3.02 1swnB1 TYR 54 HD2 0.27 0.13 -0.15 -0.04 7.15 7.35 1swnB1 TYR 54 HE2 0.32 -0.03 -0.29 -0.04 6.85 6.80 1swnB1 VAL 55 H 0.07 0.16 0.28 -0.55 8.24 8.20 1swnB1 VAL 55 HA 0.02 0.16 0.83 -0.75 4.13 4.38 1swnB1 VAL 55 HB 0.01 -0.03 0.24 -0.04 2.12 2.29 1swnB1 VAL 55 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.82 1swnB1 VAL 55 HG23 0.01 -0.00 0.12 -0.04 0.95 1.03 1swnB1 LEU 56 H -0.03 0.69 0.39 -0.55 8.37 8.88 1swnB1 LEU 56 HA -0.02 0.39 1.23 -0.75 4.35 5.19 1swnB1 LEU 56 HB2 -0.06 0.03 -0.05 -0.04 1.64 1.53 1swnB1 LEU 56 HB3 -0.10 -0.02 -0.28 -0.04 1.64 1.20 1swnB1 LEU 56 HG -0.20 -0.10 -0.39 -0.04 1.64 0.91 1swnB1 LEU 56 HD13 -0.40 -0.01 -0.52 -0.04 0.93 -0.05 1swnB1 LEU 56 HD23 -0.83 -0.00 -0.34 -0.04 0.89 -0.32 1swnB1 THR 57 H 0.05 0.44 0.35 -0.55 8.28 8.57 1swnB1 THR 57 HA -0.01 0.28 0.90 -0.75 4.39 4.80 1swnB1 THR 57 HB 0.00 0.00 -0.14 -0.04 4.32 4.14 1swnB1 THR 57 HG23 0.02 -0.00 0.01 -0.04 1.22 1.21 1swnB1 GLY 58 H 0.04 0.56 0.44 -0.55 8.43 8.92 1swnB1 GLY 58 HA2 0.12 0.05 0.69 -0.51 4.01 4.36 1swnB1 GLY 58 HA3 0.19 0.15 0.58 -0.51 4.01 4.41 1swnB1 ARG 59 H 0.15 0.50 0.40 -0.55 8.46 8.96 1swnB1 ARG 59 HA 0.12 0.31 0.82 -0.75 4.34 4.83 1swnB1 ARG 59 HB2 0.05 -0.08 0.03 -0.04 1.90 1.86 1swnB1 ARG 59 HB3 0.01 0.09 0.19 -0.04 1.80 2.06 1swnB1 ARG 59 HG2 0.05 -0.12 -0.62 -0.04 1.67 0.94 1swnB1 ARG 59 HG3 0.03 -0.04 -0.08 -0.04 1.67 1.53 1swnB1 ARG 59 HD2 0.03 0.08 0.09 -0.04 3.22 3.38 1swnB1 ARG 59 HD3 0.02 -0.07 -0.04 -0.04 3.22 3.08 1swnB1 TYR 60 H 0.01 0.53 0.31 -0.55 8.29 8.59 1swnB1 TYR 60 HA 0.05 0.18 0.85 -0.75 4.56 4.88 1swnB1 TYR 60 HB2 0.03 0.08 0.05 -0.04 3.06 3.17 1swnB1 TYR 60 HB3 0.02 -0.05 -0.21 -0.04 2.98 2.70 1swnB1 TYR 60 HD2 -0.00 0.06 -0.33 -0.04 7.15 6.83 1swnB1 TYR 60 HE2 -0.01 0.05 -0.14 -0.04 6.85 6.71 1swnB1 ASP 61 H 0.13 0.57 0.23 -0.55 8.40 8.79 1swnB1 ASP 61 HA -0.13 0.08 0.73 -0.75 4.63 4.56 1swnB1 ASP 61 HB2 0.02 0.02 0.13 -0.04 2.71 2.84 1swnB1 ASP 61 HB3 0.07 -0.04 0.29 -0.04 2.70 2.98 1swnB1 SER 62 H -0.31 0.24 0.15 -0.55 8.46 8.00 1swnB1 SER 62 HA -0.01 0.11 0.41 -0.75 4.49 4.25 1swnB1 SER 62 HB2 -0.07 0.04 0.16 -0.04 3.95 4.05 1swnB1 SER 62 HB3 -0.58 -0.05 -0.02 -0.04 3.93 3.24 1swnB1 ALA 63 H -0.01 -0.02 -0.82 -0.55 8.40 7.00 1swnB1 ALA 63 HA 0.03 0.15 0.50 -0.75 4.34 4.27 1swnB1 ALA 63 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 1swnB1 PRO 64 HA 0.05 -0.01 0.45 -0.51 4.44 4.42 1swnB1 PRO 64 HB2 0.08 0.15 0.02 -0.04 2.28 2.49 1swnB1 PRO 64 HB3 0.10 -0.05 0.14 -0.04 2.02 2.17 1swnB1 PRO 64 HG2 0.09 0.06 -0.03 -0.04 2.03 2.11 1swnB1 PRO 64 HG3 0.14 0.03 0.04 -0.04 2.03 2.20 1swnB1 PRO 64 HD2 0.08 0.12 -0.00 -0.04 3.68 3.83 1swnB1 PRO 64 HD3 0.10 0.30 0.04 -0.04 3.65 4.05 1swnB1 ALA 65 H 0.04 0.07 0.17 -0.55 8.40 8.13 1swnB1 ALA 65 HA 0.03 0.14 0.57 -0.75 4.34 4.32 1swnB1 ALA 65 HB3 0.03 -0.02 0.14 -0.04 1.41 1.52 1swnB1 THR 66 H 0.03 0.14 0.18 -0.55 8.28 8.08 1swnB1 THR 66 HA 0.03 0.25 0.79 -0.75 4.39 4.72 1swnB1 THR 66 HB 0.02 0.01 0.16 -0.04 4.32 4.47 1swnB1 THR 66 HG23 0.03 0.04 -0.03 -0.04 1.22 1.21 1swnB1 ASP 67 H 0.03 0.03 -0.11 -0.55 8.40 7.80 1swnB1 ASP 67 HA 0.02 0.20 0.53 -0.75 4.63 4.62 1swnB1 ASP 67 HB2 0.02 0.06 0.16 -0.04 2.71 2.91 1swnB1 ASP 67 HB3 0.02 -0.00 0.09 -0.04 2.70 2.76 1swnB1 GLY 68 H 0.03 0.14 -0.54 -0.55 8.43 7.51 1swnB1 GLY 68 HA2 0.02 0.05 0.22 -0.51 4.01 3.79 1swnB1 GLY 68 HA3 0.02 0.12 0.54 -0.51 4.01 4.18 1swnB1 SER 69 H 0.03 -0.12 -0.26 -0.55 8.46 7.57 1swnB1 SER 69 HA 0.02 0.13 0.68 -0.75 4.49 4.57 1swnB1 SER 69 HB2 0.04 0.02 0.01 -0.04 3.95 3.97 1swnB1 SER 69 HB3 0.03 0.00 0.12 -0.04 3.93 4.04 1swnB1 GLY 70 H 0.04 0.04 0.11 -0.55 8.43 8.07 1swnB1 GLY 70 HA2 0.04 0.19 0.70 -0.51 4.01 4.42 1swnB1 GLY 70 HA3 0.05 0.01 0.30 -0.51 4.01 3.86 1swnB1 THR 71 H 0.16 0.56 0.32 -0.55 8.28 8.78 1swnB1 THR 71 HA 0.13 0.07 0.86 -0.75 4.39 4.69 1swnB1 THR 71 HB 0.32 -0.07 0.22 -0.04 4.32 4.75 1swnB1 THR 71 HG23 0.23 0.02 0.02 -0.04 1.22 1.45 1swnB1 ALA 72 H 0.10 0.11 0.25 -0.55 8.40 8.32 1swnB1 ALA 72 HA 0.11 0.25 0.72 -0.75 4.34 4.66 1swnB1 ALA 72 HB3 0.07 -0.00 0.14 -0.04 1.41 1.57 1swnB1 LEU 73 H 0.12 0.47 0.42 -0.55 8.37 8.83 1swnB1 LEU 73 HA 0.15 0.14 0.73 -0.75 4.35 4.62 1swnB1 LEU 73 HB2 0.23 0.03 0.10 -0.04 1.64 1.96 1swnB1 LEU 73 HB3 0.22 -0.00 0.02 -0.04 1.64 1.84 1swnB1 LEU 73 HG 0.17 0.00 -0.16 -0.04 1.64 1.62 1swnB1 LEU 73 HD13 0.35 -0.02 -0.41 -0.04 0.93 0.81 1swnB1 LEU 73 HD23 0.05 -0.00 -0.20 -0.04 0.89 0.70 1swnB1 GLY 74 H 0.21 0.58 0.42 -0.55 8.43 9.09 1swnB1 GLY 74 HA2 0.06 0.12 0.55 -0.51 4.01 4.24 1swnB1 GLY 74 HA3 0.06 0.03 0.54 -0.51 4.01 4.14 1swnB1 TRP 75 H -0.21 0.43 0.40 -0.55 7.97 8.05 1swnB1 TRP 75 HA 0.00 0.15 0.79 -0.75 4.62 4.82 1swnB1 TRP 75 HB2 -0.11 0.06 -0.09 -0.04 3.23 3.05 1swnB1 TRP 75 HB3 -0.11 0.04 -0.33 -0.04 3.23 2.78 1swnB1 TRP 75 HD1 -0.23 0.06 -0.41 -0.04 7.22 6.60 1swnB1 TRP 75 HE1 -1.81 0.00 -0.26 -0.04 10.20 8.09 1swnB1 TRP 75 HE3 -0.14 -0.03 -0.42 -0.04 7.59 6.96 1swnB1 TRP 75 HZ2 -1.76 -0.01 -0.25 -0.04 7.44 5.39 1swnB1 TRP 75 HZ3 -0.18 0.02 -0.31 -0.04 7.13 6.62 1swnB1 TRP 75 HH2 -0.49 0.01 -0.27 -0.04 7.19 6.41 1swnB1 THR 76 H 0.26 0.56 0.41 -0.55 8.28 8.96 1swnB1 THR 76 HA 0.08 0.32 1.26 -0.75 4.39 5.30 1swnB1 THR 76 HB 0.03 -0.01 0.11 -0.04 4.32 4.42 1swnB1 THR 76 HG23 -0.06 -0.00 -0.12 -0.04 1.22 1.00 1swnB1 VAL 77 H -0.02 0.63 0.39 -0.55 8.24 8.69 1swnB1 VAL 77 HA -0.18 0.26 0.96 -0.75 4.13 4.41 1swnB1 VAL 77 HB -0.36 -0.08 0.06 -0.04 2.12 1.70 1swnB1 VAL 77 HG13 -1.46 -0.01 -0.33 -0.04 0.97 -0.86 1swnB1 VAL 77 HG23 -0.11 0.02 -0.25 -0.04 0.95 0.56 1swnB1 ALA 78 H -0.25 0.21 0.25 -0.55 8.40 8.07 1swnB1 ALA 78 HA -0.32 0.14 1.13 -0.75 4.34 4.53 1swnB1 ALA 78 HB3 -0.08 0.01 0.18 -0.04 1.41 1.49 1swnB1 TRP 79 H 0.01 0.59 0.17 -0.55 7.97 8.20 1swnB1 TRP 79 HA -0.24 0.26 0.76 -0.75 4.62 4.64 1swnB1 TRP 79 HB2 -0.09 -0.09 0.12 -0.04 3.23 3.13 1swnB1 TRP 79 HB3 -0.18 0.03 0.07 -0.04 3.23 3.11 1swnB1 TRP 79 HD1 -0.11 -0.08 -0.33 -0.04 7.22 6.66 1swnB1 TRP 79 HE1 -0.20 -0.02 -0.18 -0.04 10.20 9.76 1swnB1 TRP 79 HE3 -1.67 0.02 -0.14 -0.04 7.59 5.75 1swnB1 TRP 79 HZ2 -0.05 -0.03 -0.13 -0.04 7.44 7.19 1swnB1 TRP 79 HZ3 -0.25 0.05 -0.15 -0.04 7.13 6.73 1swnB1 TRP 79 HH2 -0.43 -0.02 -0.14 -0.04 7.19 6.56 1swnB1 LYS 80 H 0.18 0.49 -0.23 -0.55 8.42 8.31 1swnB1 LYS 80 HA 0.20 0.26 1.00 -0.75 4.32 5.03 1swnB1 LYS 80 HB2 0.06 -0.09 0.13 -0.04 1.87 1.93 1swnB1 LYS 80 HB3 0.07 -0.08 0.04 -0.04 1.79 1.78 1swnB1 LYS 80 HG2 0.05 -0.06 -0.24 -0.04 1.46 1.17 1swnB1 LYS 80 HG3 0.05 0.25 -0.04 -0.04 1.46 1.68 1swnB1 LYS 80 HD2 0.04 -0.06 0.01 -0.04 1.69 1.63 1swnB1 LYS 80 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 1swnB1 LYS 80 HE2 0.01 0.13 -0.08 -0.04 2.99 3.01 1swnB1 LYS 80 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.92 1swnB1 ASN 81 H 0.14 0.53 0.35 -0.55 8.53 9.00 1swnB1 ASN 81 HA 0.03 0.16 0.71 -0.75 4.76 4.90 1swnB1 ASN 81 HB2 -0.04 -0.09 0.33 -0.04 2.88 3.04 1swnB1 ASN 81 HB3 -0.17 0.16 0.12 -0.04 2.79 2.86 1swnB1 ASN 81 HD21 -0.20 0.22 -0.07 -0.04 7.03 6.94 1swnB1 ASN 81 HD22 -0.73 0.46 -0.03 -0.04 7.74 7.40 1swnB1 ASN 82 H -0.05 0.20 0.20 -0.55 8.53 8.33 1swnB1 ASN 82 HA -0.16 0.11 0.39 -0.75 4.76 4.34 1swnB1 ASN 82 HB2 -0.49 0.00 0.10 -0.04 2.88 2.45 1swnB1 ASN 82 HB3 -0.54 0.03 0.12 -0.04 2.79 2.36 1swnB1 ASN 82 HD21 -0.05 0.01 0.04 -0.04 7.03 6.99 1swnB1 ASN 82 HD22 -0.06 0.01 0.06 -0.04 7.74 7.71 1swnB1 TYR 83 H 0.07 -0.07 -0.46 -0.55 8.29 7.28 1swnB1 TYR 83 HA 0.00 0.24 0.97 -0.75 4.56 5.01 1swnB1 TYR 83 HB2 -0.01 0.05 0.03 -0.04 3.06 3.09 1swnB1 TYR 83 HB3 0.00 0.01 0.05 -0.04 2.98 3.00 1swnB1 TYR 83 HD2 -0.03 0.03 -0.02 -0.04 7.15 7.10 1swnB1 TYR 83 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.76 1swnB1 ARG 84 H 0.12 0.05 0.10 -0.55 8.46 8.17 1swnB1 ARG 84 HA 0.06 0.20 0.64 -0.75 4.34 4.48 1swnB1 ARG 84 HB2 0.14 0.01 -0.08 -0.04 1.90 1.93 1swnB1 ARG 84 HB3 0.08 0.05 0.12 -0.04 1.80 2.02 1swnB1 ARG 84 HG2 0.11 0.06 -0.18 -0.04 1.67 1.62 1swnB1 ARG 84 HG3 0.16 -0.21 -0.27 -0.04 1.67 1.32 1swnB1 ARG 84 HD2 0.20 0.23 -0.01 -0.04 3.22 3.60 1swnB1 ARG 84 HD3 0.29 -0.04 -0.11 -0.04 3.22 3.31 1swnB1 ASN 85 H 0.01 0.25 0.11 -0.55 8.53 8.35 1swnB1 ASN 85 HA 0.05 0.21 0.90 -0.75 4.76 5.17 1swnB1 ASN 85 HB2 -0.04 0.11 -0.08 -0.04 2.88 2.82 1swnB1 ASN 85 HB3 -0.21 0.02 0.13 -0.04 2.79 2.69 1swnB1 ASN 85 HD21 0.10 -0.01 0.00 -0.04 7.03 7.08 1swnB1 ASN 85 HD22 0.01 0.04 -0.00 -0.04 7.74 7.75 1swnB1 ALA 86 H 0.08 0.71 0.30 -0.55 8.40 8.94 1swnB1 ALA 86 HA -0.04 0.17 0.75 -0.75 4.34 4.47 1swnB1 ALA 86 HB3 0.04 -0.00 0.10 -0.04 1.41 1.51 1swnB1 HIS 87 H -0.13 0.02 -0.20 -0.55 8.41 7.55 1swnB1 HIS 87 HA 0.05 -0.02 0.32 -0.75 4.63 4.23 1swnB1 HIS 87 HB2 0.02 0.30 -0.17 -0.04 3.26 3.37 1swnB1 HIS 87 HB3 0.02 -0.07 0.26 -0.04 3.20 3.36 1swnB1 HIS 87 HD2 0.02 0.03 -0.08 -0.04 6.97 6.90 1swnB1 HIS 87 HE1 0.02 -0.01 -0.02 -0.04 7.75 7.70 1swnB1 SER 88 H 0.15 0.07 0.08 -0.55 8.46 8.22 1swnB1 SER 88 HA 0.09 0.26 0.80 -0.75 4.49 4.89 1swnB1 SER 88 HB2 0.13 0.08 0.06 -0.04 3.95 4.18 1swnB1 SER 88 HB3 0.09 0.17 -0.27 -0.04 3.93 3.89 1swnB1 ALA 89 H 0.09 0.56 0.36 -0.55 8.40 8.86 1swnB1 ALA 89 HA -0.18 0.17 0.80 -0.75 4.34 4.38 1swnB1 ALA 89 HB3 -0.06 0.01 -0.00 -0.04 1.41 1.31 1swnB1 THR 90 H -0.23 0.68 0.40 -0.55 8.28 8.59 1swnB1 THR 90 HA -0.21 0.38 1.18 -0.75 4.39 4.98 1swnB1 THR 90 HB -0.40 -0.02 0.07 -0.04 4.32 3.92 1swnB1 THR 90 HG23 -1.35 -0.01 -0.24 -0.04 1.22 -0.42 1swnB1 THR 91 H -0.33 0.54 0.39 -0.55 8.28 8.33 1swnB1 THR 91 HA -0.18 0.32 1.11 -0.75 4.39 4.89 1swnB1 THR 91 HB -0.12 0.05 0.05 -0.04 4.32 4.25 1swnB1 THR 91 HG23 -0.08 -0.01 -0.09 -0.04 1.22 0.99 1swnB1 TRP 92 H -0.24 0.60 0.36 -0.55 7.97 8.14 1swnB1 TRP 92 HA -0.26 0.22 0.97 -0.75 4.62 4.79 1swnB1 TRP 92 HB2 -2.30 -0.04 0.05 -0.04 3.23 0.90 1swnB1 TRP 92 HB3 -0.97 0.01 -0.14 -0.04 3.23 2.09 1swnB1 TRP 92 HD1 0.09 -0.01 -0.24 -0.04 7.22 7.02 1swnB1 TRP 92 HE1 0.15 -0.02 -0.23 -0.04 10.20 10.06 1swnB1 TRP 92 HE3 -0.97 0.16 -0.20 -0.04 7.59 6.54 1swnB1 TRP 92 HZ2 -0.03 -0.00 -0.18 -0.04 7.44 7.18 1swnB1 TRP 92 HZ3 -0.27 -0.01 -0.15 -0.04 7.13 6.66 1swnB1 TRP 92 HH2 -0.24 0.02 -0.15 -0.04 7.19 6.77 1swnB1 SER 93 H -0.01 0.55 0.35 -0.55 8.46 8.81 1swnB1 SER 93 HA -0.02 0.24 1.07 -0.75 4.49 5.03 1swnB1 SER 93 HB2 -0.05 -0.04 -0.14 -0.04 3.95 3.68 1swnB1 SER 93 HB3 -0.02 -0.01 0.16 -0.04 3.93 4.02 1swnB1 GLY 94 H 0.07 0.48 0.33 -0.55 8.43 8.77 1swnB1 GLY 94 HA2 0.07 -0.00 0.50 -0.51 4.01 4.07 1swnB1 GLY 94 HA3 0.12 0.32 0.71 -0.51 4.01 4.66 1swnB1 GLN 95 H 0.12 0.52 0.36 -0.55 8.47 8.93 1swnB1 GLN 95 HA 0.14 0.24 0.88 -0.75 4.36 4.86 1swnB1 GLN 95 HB2 0.09 -0.03 -0.13 -0.04 2.15 2.04 1swnB1 GLN 95 HB3 0.09 0.04 -0.21 -0.04 2.02 1.89 1swnB1 GLN 95 HG2 0.07 -0.04 -0.15 -0.04 2.40 2.23 1swnB1 GLN 95 HG3 0.07 -0.01 -0.03 -0.04 2.39 2.37 1swnB1 GLN 95 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 1swnB1 GLN 95 HE22 0.04 0.01 -0.06 -0.04 7.69 7.64 1swnB1 TYR 96 H 0.22 0.61 0.33 -0.55 8.29 8.89 1swnB1 TYR 96 HA 0.03 0.24 0.92 -0.75 4.56 5.00 1swnB1 TYR 96 HB2 -0.05 -0.01 -0.02 -0.04 3.06 2.94 1swnB1 TYR 96 HB3 0.04 0.01 0.18 -0.04 2.98 3.16 1swnB1 TYR 96 HD2 0.03 -0.05 -0.15 -0.04 7.15 6.94 1swnB1 TYR 96 HE2 0.29 0.03 -0.19 -0.04 6.85 6.93 1swnB1 VAL 97 H -0.26 0.72 0.39 -0.55 8.24 8.54 1swnB1 VAL 97 HA -0.26 0.06 0.93 -0.75 4.13 4.11 1swnB1 VAL 97 HB -0.06 0.01 0.20 -0.04 2.12 2.23 1swnB1 VAL 97 HG13 -0.05 0.06 -0.09 -0.04 0.97 0.85 1swnB1 VAL 97 HG23 -0.02 -0.02 -0.14 -0.04 0.95 0.74 1swnB1 GLY 98 H -0.24 0.08 0.07 -0.55 8.43 7.79 1swnB1 GLY 98 HA2 -0.18 0.14 0.34 -0.51 4.01 3.80 1swnB1 GLY 98 HA3 -0.05 -0.05 0.39 -0.51 4.01 3.79 1swnB1 GLY 99 H 0.03 0.08 0.10 -0.55 8.43 8.08 1swnB1 GLY 99 HA2 0.02 0.01 0.28 -0.51 4.01 3.80 1swnB1 GLY 99 HA3 0.01 0.10 0.39 -0.51 4.01 4.00 1swnB1 ALA 100 H 0.01 0.09 0.11 -0.55 8.40 8.06 1swnB1 ALA 100 HA 0.01 0.14 0.58 -0.75 4.34 4.31 1swnB1 ALA 100 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 1swnB1 GLU 101 H 0.02 0.03 -0.07 -0.55 8.60 8.03 1swnB1 GLU 101 HA 0.03 0.14 0.80 -0.75 4.29 4.51 1swnB1 GLU 101 HB2 0.02 -0.02 0.07 -0.04 2.09 2.13 1swnB1 GLU 101 HB3 0.02 -0.05 0.15 -0.04 1.99 2.07 1swnB1 GLU 101 HG2 0.03 -0.04 0.02 -0.04 2.34 2.32 1swnB1 GLU 101 HG3 0.05 0.06 -0.02 -0.04 2.34 2.39 1swnB1 ALA 102 H 0.05 0.30 -0.44 -0.55 8.40 7.76 1swnB1 ALA 102 HA 0.04 0.56 0.85 -0.75 4.34 5.04 1swnB1 ALA 102 HB3 0.17 0.01 -0.01 -0.04 1.41 1.54 1swnB1 ARG 103 H 0.09 0.47 0.34 -0.55 8.46 8.81 1swnB1 ARG 103 HA 0.51 0.23 0.85 -0.75 4.34 5.18 1swnB1 ARG 103 HB2 0.16 -0.09 -0.15 -0.04 1.90 1.78 1swnB1 ARG 103 HB3 0.22 0.06 0.08 -0.04 1.80 2.12 1swnB1 ARG 103 HG2 0.11 -0.06 -0.16 -0.04 1.67 1.51 1swnB1 ARG 103 HG3 0.12 -0.01 -0.76 -0.04 1.67 0.98 1swnB1 ARG 103 HD2 0.06 -0.08 -0.01 -0.04 3.22 3.15 1swnB1 ARG 103 HD3 0.06 -0.07 -0.06 -0.04 3.22 3.11 1swnB1 ILE 104 H 0.29 0.42 0.23 -0.55 8.25 8.64 1swnB1 ILE 104 HA 0.13 0.31 1.06 -0.75 4.18 4.92 1swnB1 ILE 104 HB 0.14 -0.09 0.06 -0.04 1.89 1.95 1swnB1 ILE 104 HG12 -0.10 0.03 -0.20 -0.04 1.49 1.18 1swnB1 ILE 104 HG13 -1.08 -0.00 -0.30 -0.04 1.21 -0.22 1swnB1 ILE 104 HG23 0.22 -0.01 -0.36 -0.04 0.93 0.73 1swnB1 ILE 104 HD13 -0.85 0.00 -0.21 -0.04 0.88 -0.22 1swnB1 ASN 105 H 0.14 0.52 0.26 -0.55 8.53 8.91 1swnB1 ASN 105 HA 0.17 0.16 1.01 -0.75 4.76 5.35 1swnB1 ASN 105 HB2 0.09 -0.04 0.20 -0.04 2.88 3.09 1swnB1 ASN 105 HB3 0.09 0.03 0.10 -0.04 2.79 2.97 1swnB1 ASN 105 HD21 0.06 0.02 -0.04 -0.04 7.03 7.03 1swnB1 ASN 105 HD22 0.06 -0.01 0.01 -0.04 7.74 7.76 1swnB1 THR 106 H 0.22 0.61 0.40 -0.55 8.28 8.96 1swnB1 THR 106 HA 0.15 0.26 1.06 -0.75 4.39 5.11 1swnB1 THR 106 HB 0.22 -0.04 -0.02 -0.04 4.32 4.44 1swnB1 THR 106 HG23 0.29 0.00 -0.49 -0.04 1.22 0.98 1swnB1 GLN 107 H 0.10 0.62 0.45 -0.55 8.47 9.09 1swnB1 GLN 107 HA 0.10 0.11 1.00 -0.75 4.36 4.82 1swnB1 GLN 107 HB2 0.00 0.00 0.19 -0.04 2.15 2.30 1swnB1 GLN 107 HB3 -0.06 0.06 0.19 -0.04 2.02 2.16 1swnB1 GLN 107 HG2 0.06 0.03 0.19 -0.04 2.40 2.64 1swnB1 GLN 107 HG3 0.05 -0.04 -0.16 -0.04 2.39 2.21 1swnB1 GLN 107 HE21 -0.03 -0.03 -0.01 -0.04 6.97 6.86 1swnB1 GLN 107 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.63 1swnB1 PHE 108 H -0.40 0.48 0.27 -0.55 8.34 8.14 1swnB1 PHE 108 HA -0.33 0.35 1.34 -0.75 4.62 5.23 1swnB1 PHE 108 HB2 -0.84 0.06 0.02 -0.04 3.15 2.35 1swnB1 PHE 108 HB3 -0.67 -0.07 -0.19 -0.04 3.06 2.09 1swnB1 PHE 108 HD2 -0.17 -0.02 -0.41 -0.04 7.28 6.64 1swnB1 PHE 108 HE2 -0.11 0.06 -0.21 -0.04 7.38 7.08 1swnB1 PHE 108 HZ -0.09 0.05 -0.15 -0.04 7.32 7.09 1swnB1 LEU 109 H -0.18 0.54 0.38 -0.55 8.37 8.57 1swnB1 LEU 109 HA -0.11 0.34 0.91 -0.75 4.35 4.74 1swnB1 LEU 109 HB2 -0.11 -0.06 0.18 -0.04 1.64 1.61 1swnB1 LEU 109 HB3 -0.08 0.02 -0.00 -0.04 1.64 1.53 1swnB1 LEU 109 HG -0.11 -0.03 -0.24 -0.04 1.64 1.21 1swnB1 LEU 109 HD13 -0.07 -0.01 -0.05 -0.04 0.93 0.77 1swnB1 LEU 109 HD23 -0.11 0.04 0.06 -0.04 0.89 0.83 1swnB1 LEU 110 H 0.01 0.53 0.27 -0.55 8.37 8.62 1swnB1 LEU 110 HA -0.04 0.25 1.07 -0.75 4.35 4.88 1swnB1 LEU 110 HB2 -0.02 -0.03 -0.05 -0.04 1.64 1.50 1swnB1 LEU 110 HB3 0.09 -0.04 0.12 -0.04 1.64 1.77 1swnB1 LEU 110 HG -0.01 -0.01 -0.14 -0.04 1.64 1.43 1swnB1 LEU 110 HD13 0.04 0.02 -0.19 -0.04 0.93 0.76 1swnB1 LEU 110 HD23 -0.11 -0.01 -0.10 -0.04 0.89 0.64 1swnB1 THR 111 H -0.01 0.57 0.38 -0.55 8.28 8.67 1swnB1 THR 111 HA -0.03 0.41 1.23 -0.75 4.39 5.24 1swnB1 THR 111 HB -0.02 -0.06 0.07 -0.04 4.32 4.27 1swnB1 THR 111 HG23 -0.03 0.02 -0.16 -0.04 1.22 1.01 1swnB1 SER 112 H -0.03 0.59 0.37 -0.55 8.46 8.84 1swnB1 SER 112 HA 0.03 0.18 1.13 -0.75 4.49 5.07 1swnB1 SER 112 HB2 -0.03 0.01 0.05 -0.04 3.95 3.94 1swnB1 SER 112 HB3 0.01 0.09 0.18 -0.04 3.93 4.17 1swnB1 GLY 113 H 0.03 0.41 0.29 -0.55 8.43 8.61 1swnB1 GLY 113 HA2 -0.02 0.01 0.54 -0.51 4.01 4.03 1swnB1 GLY 113 HA3 -0.03 -0.02 0.36 -0.51 4.01 3.82 1swnB1 THR 114 H -0.04 0.21 0.20 -0.55 8.28 8.10 1swnB1 THR 114 HA -0.05 0.14 0.69 -0.75 4.39 4.41 1swnB1 THR 114 HB -0.08 -0.10 -0.06 -0.04 4.32 4.04 1swnB1 THR 114 HG23 -0.10 0.10 -0.30 -0.04 1.22 0.89 1swnB1 THR 115 H -0.04 0.14 0.11 -0.55 8.28 7.94 1swnB1 THR 115 HA -0.02 0.16 0.62 -0.75 4.39 4.40 1swnB1 THR 115 HB -0.00 -0.06 0.14 -0.04 4.32 4.36 1swnB1 THR 115 HG23 -0.02 0.04 0.05 -0.04 1.22 1.25 1swnB1 GLU 116 H 0.00 0.19 0.18 -0.55 8.60 8.42 1swnB1 GLU 116 HA 0.01 0.12 0.37 -0.75 4.29 4.03 1swnB1 GLU 116 HB2 0.02 0.01 0.07 -0.04 2.09 2.15 1swnB1 GLU 116 HB3 0.02 0.05 0.11 -0.04 1.99 2.13 1swnB1 GLU 116 HG2 0.01 0.05 0.07 -0.04 2.34 2.42 1swnB1 GLU 116 HG3 0.00 0.05 0.11 -0.04 2.34 2.45 1swnB1 ALA 117 H 0.03 0.03 -0.39 -0.55 8.40 7.52 1swnB1 ALA 117 HA 0.10 0.11 0.35 -0.75 4.34 4.15 1swnB1 ALA 117 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 1swnB1 ASN 118 H 0.00 0.49 -0.39 -0.55 8.53 8.09 1swnB1 ASN 118 HA -0.13 0.19 0.79 -0.75 4.76 4.86 1swnB1 ASN 118 HB2 -0.09 -0.02 0.03 -0.04 2.88 2.76 1swnB1 ASN 118 HB3 -0.22 0.06 0.10 -0.04 2.79 2.68 1swnB1 ASN 118 HD21 -0.00 0.03 -0.03 -0.04 7.03 6.98 1swnB1 ASN 118 HD22 -0.04 -0.06 0.00 -0.04 7.74 7.61 1swnB1 ALA 119 H 0.02 0.35 -0.26 -0.55 8.40 7.95 1swnB1 ALA 119 HA -0.09 0.09 0.31 -0.75 4.34 3.89 1swnB1 ALA 119 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1swnB1 TRP 120 H 0.17 0.13 -0.28 -0.55 7.97 7.45 1swnB1 TRP 120 HA -0.01 0.06 0.37 -0.75 4.62 4.29 1swnB1 TRP 120 HB2 -0.01 0.01 0.08 -0.04 3.23 3.27 1swnB1 TRP 120 HB3 -0.01 -0.01 0.07 -0.04 3.23 3.24 1swnB1 TRP 120 HD1 -0.01 0.05 -0.01 -0.04 7.22 7.22 1swnB1 TRP 120 HE1 -0.01 0.06 0.07 -0.04 10.20 10.29 1swnB1 TRP 120 HE3 -0.01 -0.00 -0.23 -0.04 7.59 7.31 1swnB1 TRP 120 HZ2 -0.01 -0.01 -0.00 -0.04 7.44 7.38 1swnB1 TRP 120 HZ3 -0.01 -0.01 -0.04 -0.04 7.13 7.04 1swnB1 TRP 120 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 1swnB1 LYS 121 H -0.92 0.36 -0.57 -0.55 8.42 6.74 1swnB1 LYS 121 HA -0.30 0.21 0.94 -0.75 4.32 4.42 1swnB1 LYS 121 HB2 -0.61 -0.01 0.18 -0.04 1.87 1.39 1swnB1 LYS 121 HB3 -2.01 -0.03 -0.05 -0.04 1.79 -0.33 1swnB1 LYS 121 HG2 -2.09 -0.08 0.01 -0.04 1.46 -0.74 1swnB1 LYS 121 HG3 -0.87 0.28 0.02 -0.04 1.46 0.85 1swnB1 LYS 121 HD2 -0.37 0.02 0.06 -0.04 1.69 1.36 1swnB1 LYS 121 HD3 -0.45 -0.02 0.06 -0.04 1.68 1.24 1swnB1 LYS 121 HE2 -0.24 -0.02 0.02 -0.04 2.99 2.70 1swnB1 LYS 121 HE3 -0.32 -0.02 0.03 -0.04 2.99 2.63 1swnB1 SER 122 H -0.17 0.35 -0.15 -0.55 8.46 7.95 1swnB1 SER 122 HA -0.15 0.16 0.80 -0.75 4.49 4.54 1swnB1 SER 122 HB2 -0.07 0.10 0.17 -0.04 3.95 4.11 1swnB1 SER 122 HB3 -0.12 -0.05 0.06 -0.04 3.93 3.78 1swnB1 THR 123 H -0.08 0.16 -0.02 -0.55 8.28 7.79 1swnB1 THR 123 HA -0.05 0.42 1.24 -0.75 4.39 5.24 1swnB1 THR 123 HB -0.04 -0.02 0.06 -0.04 4.32 4.28 1swnB1 THR 123 HG23 -0.05 0.01 -0.21 -0.04 1.22 0.93 1swnB1 LEU 124 H -0.03 0.56 0.35 -0.55 8.37 8.71 1swnB1 LEU 124 HA -0.05 0.15 0.80 -0.75 4.35 4.49 1swnB1 LEU 124 HB2 0.03 -0.05 0.10 -0.04 1.64 1.68 1swnB1 LEU 124 HB3 -0.00 0.02 -0.01 -0.04 1.64 1.61 1swnB1 LEU 124 HG -0.04 0.02 -0.11 -0.04 1.64 1.48 1swnB1 LEU 124 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.84 1swnB1 LEU 124 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 1swnB1 VAL 125 H -0.13 0.23 0.25 -0.55 8.24 8.04 1swnB1 VAL 125 HA -0.41 0.33 1.15 -0.75 4.13 4.45 1swnB1 VAL 125 HB -0.15 0.01 -0.05 -0.04 2.12 1.89 1swnB1 VAL 125 HG13 -0.11 -0.02 0.03 -0.04 0.97 0.84 1swnB1 VAL 125 HG23 -0.22 0.06 0.10 -0.04 0.95 0.85 1swnB1 GLY 126 H -1.06 0.42 0.34 -0.55 8.43 7.57 1swnB1 GLY 126 HA2 -0.30 0.12 0.55 -0.51 4.01 3.87 1swnB1 GLY 126 HA3 -0.75 0.04 0.38 -0.51 4.01 3.17 1swnB1 HIS 127 H -0.44 0.26 0.25 -0.55 8.41 7.94 1swnB1 HIS 127 HA 0.12 0.09 0.84 -0.75 4.63 4.92 1swnB1 HIS 127 HB2 0.06 0.13 0.23 -0.04 3.26 3.64 1swnB1 HIS 127 HB3 -0.02 0.03 0.06 -0.04 3.20 3.23 1swnB1 HIS 127 HD2 -0.05 -0.01 -0.05 -0.04 6.97 6.82 1swnB1 HIS 127 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.72 1swnB1 ASP 128 H 0.28 0.58 0.25 -0.55 8.40 8.97 1swnB1 ASP 128 HA 0.09 0.08 0.69 -0.75 4.63 4.73 1swnB1 ASP 128 HB2 0.30 -0.02 -0.47 -0.04 2.71 2.47 1swnB1 ASP 128 HB3 0.07 0.00 -0.21 -0.04 2.70 2.53 1swnB1 THR 129 H -0.09 0.16 0.20 -0.55 8.28 8.00 1swnB1 THR 129 HA 0.07 0.35 1.07 -0.75 4.39 5.13 1swnB1 THR 129 HB 0.06 -0.06 0.10 -0.04 4.32 4.38 1swnB1 THR 129 HG23 0.13 0.02 -0.14 -0.04 1.22 1.19 1swnB1 PHE 130 H 0.32 0.45 0.27 -0.55 8.34 8.83 1swnB1 PHE 130 HA 0.26 0.33 0.88 -0.75 4.62 5.33 1swnB1 PHE 130 HB2 0.18 -0.03 0.01 -0.04 3.15 3.27 1swnB1 PHE 130 HB3 0.30 0.01 -0.11 -0.04 3.06 3.22 1swnB1 PHE 130 HD2 0.28 0.07 -0.31 -0.04 7.28 7.27 1swnB1 PHE 130 HE2 0.31 -0.01 -0.27 -0.04 7.38 7.37 1swnB1 PHE 130 HZ 0.17 -0.01 -0.24 -0.04 7.32 7.19 1swnB1 THR 131 H 0.41 0.69 0.42 -0.55 8.28 9.26 1swnB1 THR 131 HA 0.45 0.32 1.00 -0.75 4.39 5.40 1swnB1 THR 131 HB 0.13 -0.01 0.21 -0.04 4.32 4.60 1swnB1 THR 131 HG23 0.17 0.03 -0.20 -0.04 1.22 1.18 1swnB1 LYS 132 H -0.07 0.29 0.22 -0.55 8.42 8.31 1swnB1 LYS 132 HA -0.51 0.27 0.72 -0.75 4.32 4.05 1swnB1 LYS 132 HB2 -0.24 -0.01 0.18 -0.04 1.87 1.77 1swnB1 LYS 132 HB3 -0.26 -0.01 0.08 -0.04 1.79 1.56 1swnB1 LYS 132 HG2 -0.87 0.07 0.07 -0.04 1.46 0.68 1swnB1 LYS 132 HG3 -1.40 -0.02 -0.03 -0.04 1.46 -0.04 1swnB1 LYS 132 HD2 -0.20 -0.02 0.05 -0.04 1.69 1.48 1swnB1 LYS 132 HD3 -0.27 -0.04 0.03 -0.04 1.68 1.36 1swnB1 LYS 132 HE2 -0.44 0.08 -0.05 -0.04 2.99 2.54 1swnB1 LYS 132 HE3 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1swnB1 VAL 133 H -0.00 -0.03 -0.19 -0.55 8.24 7.47 1swnB1 VAL 133 HA -0.15 0.33 0.80 -0.75 4.13 4.35 1swnB1 VAL 133 HB -0.09 -0.00 0.05 -0.04 2.12 2.04 1swnB1 VAL 133 HG13 -0.08 0.01 -0.11 -0.04 0.97 0.75 1swnB1 VAL 133 HG23 -0.03 -0.01 0.01 -0.04 0.95 0.88