============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 5 1.000 67.688 107.829 130.283 -99.200 -91.000 TYR 10 0.840 63.497 109.855 126.945 -99.200 -91.000 TRP 17 1.040 55.203 103.153 132.381 -99.200 -91.000 TRP6 17 1.020 54.279 101.021 132.836 -99.200 -91.000 TRP 24 1.040 53.571 98.115 142.588 -99.200 -91.000 TRP6 24 1.020 52.239 97.335 140.808 -99.200 -91.000 TRP 34 1.040 47.896 92.679 156.824 -99.200 -91.000 TRP6 34 1.020 49.621 91.430 155.784 -99.200 -91.000 TRP 38 1.040 53.763 102.268 161.985 -99.200 -91.000 TRP6 38 1.020 55.148 101.077 163.470 -99.200 -91.000 TRP 44 1.040 42.106 108.955 160.743 -99.200 -91.000 TRP6 44 1.020 42.461 110.253 162.699 -99.200 -91.000 TYR 47 0.840 34.490 94.752 161.208 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sqvK1 MET 1 HA 0.01 -0.09 0.19 -0.75 4.52 3.88 1sqvK1 MET 1 HB2 0.01 0.02 0.11 -0.04 2.15 2.26 1sqvK1 MET 1 HB3 0.01 -0.04 0.12 -0.04 2.03 2.07 1sqvK1 MET 1 HG2 0.00 0.01 0.05 -0.04 2.63 2.65 1sqvK1 MET 1 HG3 0.00 0.02 0.04 -0.04 2.56 2.59 1sqvK1 MET 1 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.06 1sqvK1 LEU 2 H 0.03 0.13 0.05 -0.55 8.37 8.04 1sqvK1 LEU 2 HA 0.17 0.17 0.58 -0.75 4.35 4.52 1sqvK1 LEU 2 HB2 0.04 0.02 0.10 -0.04 1.64 1.76 1sqvK1 LEU 2 HB3 0.13 -0.03 0.17 -0.04 1.64 1.86 1sqvK1 LEU 2 HG 0.06 0.09 -0.26 -0.04 1.64 1.49 1sqvK1 LEU 2 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 1sqvK1 LEU 2 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 1sqvK1 THR 3 H -0.02 0.18 -0.06 -0.55 8.28 7.84 1sqvK1 THR 3 HA -0.02 0.17 0.50 -0.75 4.39 4.29 1sqvK1 THR 3 HB -0.01 -0.03 0.03 -0.04 4.32 4.26 1sqvK1 THR 3 HG23 -0.04 0.01 -0.13 -0.04 1.22 1.01 1sqvK1 ARG 4 H -0.13 0.10 0.05 -0.55 8.46 7.93 1sqvK1 ARG 4 HA -0.24 0.07 0.46 -0.75 4.34 3.88 1sqvK1 ARG 4 HB2 -0.29 0.02 0.09 -0.04 1.90 1.69 1sqvK1 ARG 4 HB3 -0.69 -0.01 -0.06 -0.04 1.80 1.00 1sqvK1 ARG 4 HG2 -1.15 0.01 -0.22 -0.04 1.67 0.28 1sqvK1 ARG 4 HG3 -0.38 -0.01 0.01 -0.04 1.67 1.25 1sqvK1 ARG 4 HD2 -0.26 0.01 0.01 -0.04 3.22 2.94 1sqvK1 ARG 4 HD3 -0.65 0.03 -0.02 -0.04 3.22 2.53 1sqvK1 PHE 5 H -0.15 0.24 -0.54 -0.55 8.34 7.33 1sqvK1 PHE 5 HA -1.32 0.09 0.17 -0.75 4.62 2.82 1sqvK1 PHE 5 HB2 -0.22 0.12 0.05 -0.04 3.15 3.05 1sqvK1 PHE 5 HB3 -0.38 -0.03 0.14 -0.04 3.06 2.75 1sqvK1 PHE 5 HD2 -0.22 0.01 -0.05 -0.04 7.28 6.98 1sqvK1 PHE 5 HE2 -0.02 0.03 -0.04 -0.04 7.38 7.32 1sqvK1 PHE 5 HZ -0.03 0.02 -0.03 -0.04 7.32 7.23 1sqvK1 LEU 6 H -0.14 0.46 -0.50 -0.55 8.37 7.64 1sqvK1 LEU 6 HA 0.03 0.10 0.95 -0.75 4.35 4.69 1sqvK1 LEU 6 HB2 0.01 0.02 0.21 -0.04 1.64 1.83 1sqvK1 LEU 6 HB3 0.02 -0.04 0.06 -0.04 1.64 1.64 1sqvK1 LEU 6 HG -0.01 0.01 0.03 -0.04 1.64 1.63 1sqvK1 LEU 6 HD13 -0.00 -0.00 0.06 -0.04 0.93 0.94 1sqvK1 LEU 6 HD23 0.02 -0.00 -0.05 -0.04 0.89 0.81 1sqvK1 GLY 7 H 0.25 0.27 0.17 -0.55 8.43 8.57 1sqvK1 GLY 7 HA2 0.10 0.17 0.47 -0.51 4.01 4.24 1sqvK1 GLY 7 HA3 0.20 0.07 0.32 -0.51 4.01 4.09 1sqvK1 PRO 8 HA 0.05 0.08 0.34 -0.51 4.44 4.39 1sqvK1 PRO 8 HB2 0.01 0.06 0.07 -0.04 2.28 2.38 1sqvK1 PRO 8 HB3 0.02 0.08 0.13 -0.04 2.02 2.21 1sqvK1 PRO 8 HG2 0.02 0.00 0.13 -0.04 2.03 2.14 1sqvK1 PRO 8 HG3 0.02 0.11 0.11 -0.04 2.03 2.23 1sqvK1 PRO 8 HD2 0.06 0.17 0.25 -0.04 3.68 4.12 1sqvK1 PRO 8 HD3 0.04 0.18 0.18 -0.04 3.65 4.01 1sqvK1 ARG 9 H -0.03 0.15 -0.15 -0.55 8.46 7.88 1sqvK1 ARG 9 HA -0.06 0.07 0.25 -0.75 4.34 3.84 1sqvK1 ARG 9 HB2 -0.13 0.02 0.09 -0.04 1.90 1.83 1sqvK1 ARG 9 HB3 -0.40 0.02 0.05 -0.04 1.80 1.43 1sqvK1 ARG 9 HG2 -0.21 -0.00 -0.11 -0.04 1.67 1.30 1sqvK1 ARG 9 HG3 -0.11 0.01 0.02 -0.04 1.67 1.55 1sqvK1 ARG 9 HD2 -0.13 0.01 -0.01 -0.04 3.22 3.05 1sqvK1 ARG 9 HD3 -0.34 0.01 -0.03 -0.04 3.22 2.82 1sqvK1 TYR 10 H 0.03 0.19 -0.19 -0.55 8.29 7.78 1sqvK1 TYR 10 HA 0.09 0.02 0.27 -0.75 4.56 4.19 1sqvK1 TYR 10 HB2 0.08 -0.01 0.21 -0.04 3.06 3.30 1sqvK1 TYR 10 HB3 0.11 0.06 0.15 -0.04 2.98 3.26 1sqvK1 TYR 10 HD2 0.12 -0.05 -0.06 -0.04 7.15 7.11 1sqvK1 TYR 10 HE2 0.10 0.02 -0.06 -0.04 6.85 6.87 1sqvK1 ARG 11 H 0.14 0.39 -0.11 -0.55 8.46 8.33 1sqvK1 ARG 11 HA 0.10 0.03 0.35 -0.75 4.34 4.07 1sqvK1 ARG 11 HB2 0.06 -0.01 0.11 -0.04 1.90 2.02 1sqvK1 ARG 11 HB3 0.09 -0.01 0.07 -0.04 1.80 1.91 1sqvK1 ARG 11 HG2 0.06 0.26 0.16 -0.04 1.67 2.12 1sqvK1 ARG 11 HG3 0.04 -0.01 -0.00 -0.04 1.67 1.66 1sqvK1 ARG 11 HD2 0.06 -0.01 -0.06 -0.04 3.22 3.17 1sqvK1 ARG 11 HD3 0.05 -0.07 -0.11 -0.04 3.22 3.05 1sqvK1 GLN 12 H 0.04 0.49 -0.05 -0.55 8.47 8.40 1sqvK1 GLN 12 HA 0.02 0.01 0.36 -0.75 4.36 4.00 1sqvK1 GLN 12 HB2 -0.01 0.21 0.22 -0.04 2.15 2.52 1sqvK1 GLN 12 HB3 -0.01 -0.04 -0.01 -0.04 2.02 1.92 1sqvK1 GLN 12 HG2 -0.01 -0.02 0.01 -0.04 2.40 2.35 1sqvK1 GLN 12 HG3 0.01 -0.03 0.03 -0.04 2.39 2.36 1sqvK1 GLN 12 HE21 -0.03 -0.07 -0.08 -0.04 6.97 6.74 1sqvK1 GLN 12 HE22 -0.03 0.04 -0.01 -0.04 7.69 7.65 1sqvK1 LEU 13 H 0.06 0.48 -0.16 -0.55 8.37 8.20 1sqvK1 LEU 13 HA 0.05 0.02 0.37 -0.75 4.35 4.04 1sqvK1 LEU 13 HB2 0.05 -0.01 0.06 -0.04 1.64 1.69 1sqvK1 LEU 13 HB3 0.12 0.09 0.14 -0.04 1.64 1.95 1sqvK1 LEU 13 HG 0.38 -0.02 -0.07 -0.04 1.64 1.89 1sqvK1 LEU 13 HD13 0.16 -0.01 -0.00 -0.04 0.93 1.04 1sqvK1 LEU 13 HD23 0.18 -0.00 -0.05 -0.04 0.89 0.98 1sqvK1 ALA 14 H 0.15 0.73 0.14 -0.55 8.40 8.87 1sqvK1 ALA 14 HA 0.20 0.03 0.72 -0.75 4.34 4.54 1sqvK1 ALA 14 HB3 0.10 0.01 0.10 -0.04 1.41 1.58 1sqvK1 ARG 15 H 0.07 0.67 -0.07 -0.55 8.46 8.59 1sqvK1 ARG 15 HA 0.05 -0.03 0.39 -0.75 4.34 4.00 1sqvK1 ARG 15 HB2 0.03 0.15 0.20 -0.04 1.90 2.23 1sqvK1 ARG 15 HB3 0.02 -0.05 -0.01 -0.04 1.80 1.72 1sqvK1 ARG 15 HG2 0.03 -0.06 0.06 -0.04 1.67 1.66 1sqvK1 ARG 15 HG3 0.04 -0.03 0.07 -0.04 1.67 1.71 1sqvK1 ARG 15 HD2 0.03 0.02 -0.17 -0.04 3.22 3.06 1sqvK1 ARG 15 HD3 0.02 -0.04 -0.02 -0.04 3.22 3.14 1sqvK1 ASN 16 H 0.02 0.30 -0.35 -0.55 8.53 7.96 1sqvK1 ASN 16 HA -0.10 0.05 0.72 -0.75 4.76 4.67 1sqvK1 ASN 16 HB2 -0.12 0.20 0.21 -0.04 2.88 3.13 1sqvK1 ASN 16 HB3 -0.44 -0.07 -0.04 -0.04 2.79 2.20 1sqvK1 ASN 16 HD21 -0.08 -0.06 -0.05 -0.04 7.03 6.80 1sqvK1 ASN 16 HD22 -0.12 -0.03 -0.01 -0.04 7.74 7.54 1sqvK1 TRP 17 H 0.21 0.44 -0.08 -0.55 7.97 7.99 1sqvK1 TRP 17 HA 0.02 0.05 0.66 -0.75 4.62 4.59 1sqvK1 TRP 17 HB2 0.00 0.12 0.21 -0.04 3.23 3.53 1sqvK1 TRP 17 HB3 -0.01 -0.09 0.22 -0.04 3.23 3.31 1sqvK1 TRP 17 HD1 0.00 0.21 0.06 -0.04 7.22 7.45 1sqvK1 TRP 17 HE1 -0.01 -0.03 -0.00 -0.04 10.20 10.12 1sqvK1 TRP 17 HE3 -0.01 -0.08 0.07 -0.04 7.59 7.53 1sqvK1 TRP 17 HZ2 -0.02 -0.01 -0.00 -0.04 7.44 7.36 1sqvK1 TRP 17 HZ3 -0.04 -0.02 0.01 -0.04 7.13 7.05 1sqvK1 TRP 17 HH2 -0.04 -0.00 -0.00 -0.04 7.19 7.11 1sqvK1 VAL 18 H 0.11 0.24 -0.54 -0.55 8.24 7.49 1sqvK1 VAL 18 HA 0.14 0.09 0.95 -0.75 4.13 4.56 1sqvK1 VAL 18 HB 0.08 0.14 0.06 -0.04 2.12 2.37 1sqvK1 VAL 18 HG13 0.05 -0.00 -0.05 -0.04 0.97 0.93 1sqvK1 VAL 18 HG23 0.08 -0.02 -0.01 -0.04 0.95 0.95 1sqvK1 PRO 19 HA 0.07 0.04 0.41 -0.51 4.44 4.45 1sqvK1 PRO 19 HB2 0.05 0.04 0.07 -0.04 2.28 2.40 1sqvK1 PRO 19 HB3 0.04 0.02 0.11 -0.04 2.02 2.14 1sqvK1 PRO 19 HG2 0.01 0.10 0.10 -0.04 2.03 2.19 1sqvK1 PRO 19 HG3 0.03 0.03 0.09 -0.04 2.03 2.13 1sqvK1 PRO 19 HD2 0.04 0.26 0.01 -0.04 3.68 3.95 1sqvK1 PRO 19 HD3 0.04 0.19 0.14 -0.04 3.65 3.98 1sqvK1 THR 20 H 0.16 0.19 -0.37 -0.55 8.28 7.71 1sqvK1 THR 20 HA 0.26 0.03 0.33 -0.75 4.39 4.27 1sqvK1 THR 20 HB 0.34 0.04 0.09 -0.04 4.32 4.74 1sqvK1 THR 20 HG23 0.47 0.01 -0.03 -0.04 1.22 1.64 1sqvK1 ALA 21 H 0.22 0.40 -0.18 -0.55 8.40 8.29 1sqvK1 ALA 21 HA 0.23 -0.03 0.11 -0.75 4.34 3.90 1sqvK1 ALA 21 HB3 0.10 0.03 0.12 -0.04 1.41 1.62 1sqvK1 SER 22 H 0.12 0.66 -0.01 -0.55 8.46 8.68 1sqvK1 SER 22 HA 0.07 -0.01 0.59 -0.75 4.49 4.38 1sqvK1 SER 22 HB2 0.05 -0.06 0.11 -0.04 3.95 4.02 1sqvK1 SER 22 HB3 0.08 0.18 0.18 -0.04 3.93 4.33 1sqvK1 LEU 23 H 0.11 0.61 -0.00 -0.55 8.37 8.55 1sqvK1 LEU 23 HA -0.01 -0.06 0.23 -0.75 4.35 3.76 1sqvK1 LEU 23 HB2 0.07 0.17 0.16 -0.04 1.64 1.99 1sqvK1 LEU 23 HB3 -0.11 -0.08 0.09 -0.04 1.64 1.51 1sqvK1 LEU 23 HG 0.03 0.04 0.11 -0.04 1.64 1.77 1sqvK1 LEU 23 HD13 0.04 -0.01 -0.06 -0.04 0.93 0.86 1sqvK1 LEU 23 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.82 1sqvK1 TRP 24 H 0.28 0.38 -0.31 -0.55 7.97 7.78 1sqvK1 TRP 24 HA 0.00 0.03 0.59 -0.75 4.62 4.48 1sqvK1 TRP 24 HB2 0.02 0.10 0.05 -0.04 3.23 3.36 1sqvK1 TRP 24 HB3 -0.00 0.02 0.02 -0.04 3.23 3.22 1sqvK1 TRP 24 HD1 -0.01 -0.02 0.04 -0.04 7.22 7.19 1sqvK1 TRP 24 HE1 -0.01 -0.00 0.01 -0.04 10.20 10.15 1sqvK1 TRP 24 HE3 0.05 0.11 -0.05 -0.04 7.59 7.66 1sqvK1 TRP 24 HZ2 -0.00 -0.00 -0.00 -0.04 7.44 7.39 1sqvK1 TRP 24 HZ3 0.07 -0.01 -0.01 -0.04 7.13 7.14 1sqvK1 TRP 24 HH2 0.03 -0.00 -0.01 -0.04 7.19 7.17 1sqvK1 GLY 25 H 0.14 0.52 0.03 -0.55 8.43 8.57 1sqvK1 GLY 25 HA2 0.07 0.02 0.68 -0.51 4.01 4.27 1sqvK1 GLY 25 HA3 0.06 0.10 0.34 -0.51 4.01 4.00 1sqvK1 ALA 26 H 0.00 0.43 -0.07 -0.55 8.40 8.22 1sqvK1 ALA 26 HA -0.02 0.02 0.62 -0.75 4.34 4.20 1sqvK1 ALA 26 HB3 -0.04 0.05 0.12 -0.04 1.41 1.49 1sqvK1 VAL 27 H -0.18 0.65 -0.04 -0.55 8.24 8.12 1sqvK1 VAL 27 HA -0.18 -0.01 0.34 -0.75 4.13 3.53 1sqvK1 VAL 27 HB -0.47 0.15 0.21 -0.04 2.12 1.97 1sqvK1 VAL 27 HG13 -0.27 -0.02 -0.06 -0.04 0.97 0.59 1sqvK1 VAL 27 HG23 -0.50 0.05 0.08 -0.04 0.95 0.54 1sqvK1 GLY 28 H -0.04 0.30 -0.33 -0.55 8.43 7.81 1sqvK1 GLY 28 HA2 -0.00 0.02 0.16 -0.51 4.01 3.69 1sqvK1 GLY 28 HA3 0.03 0.08 0.33 -0.51 4.01 3.94 1sqvK1 ALA 29 H -0.01 0.58 -0.04 -0.55 8.40 8.39 1sqvK1 ALA 29 HA -0.00 0.04 0.55 -0.75 4.34 4.17 1sqvK1 ALA 29 HB3 0.01 0.02 0.13 -0.04 1.41 1.52 1sqvK1 VAL 30 H -0.01 0.51 0.01 -0.55 8.24 8.20 1sqvK1 VAL 30 HA 0.05 -0.02 0.40 -0.75 4.13 3.80 1sqvK1 VAL 30 HB -0.05 0.18 0.13 -0.04 2.12 2.33 1sqvK1 VAL 30 HG13 -0.03 -0.01 -0.03 -0.04 0.97 0.86 1sqvK1 VAL 30 HG23 -0.00 -0.00 0.08 -0.04 0.95 0.99 1sqvK1 GLY 31 H -0.02 0.49 -0.23 -0.55 8.43 8.12 1sqvK1 GLY 31 HA2 0.07 0.01 0.51 -0.51 4.01 4.08 1sqvK1 GLY 31 HA3 0.03 0.14 0.28 -0.51 4.01 3.95 1sqvK1 LEU 32 H 0.04 0.42 -0.12 -0.55 8.37 8.16 1sqvK1 LEU 32 HA 0.01 0.01 0.52 -0.75 4.35 4.14 1sqvK1 LEU 32 HB2 -0.04 0.01 0.16 -0.04 1.64 1.72 1sqvK1 LEU 32 HB3 -0.04 0.11 0.28 -0.04 1.64 1.94 1sqvK1 LEU 32 HG -0.28 -0.02 -0.18 -0.04 1.64 1.13 1sqvK1 LEU 32 HD13 -0.24 -0.02 0.03 -0.04 0.93 0.67 1sqvK1 LEU 32 HD23 -0.13 -0.01 0.01 -0.04 0.89 0.72 1sqvK1 VAL 33 H 0.06 0.74 -0.06 -0.55 8.24 8.43 1sqvK1 VAL 33 HA 0.10 -0.06 0.48 -0.75 4.13 3.89 1sqvK1 VAL 33 HB 0.12 0.13 0.23 -0.04 2.12 2.57 1sqvK1 VAL 33 HG13 0.19 -0.01 -0.06 -0.04 0.97 1.04 1sqvK1 VAL 33 HG23 0.11 0.02 -0.02 -0.04 0.95 1.02 1sqvK1 TRP 34 H 0.32 0.67 -0.00 -0.55 7.97 8.42 1sqvK1 TRP 34 HA 0.04 -0.02 0.35 -0.75 4.62 4.24 1sqvK1 TRP 34 HB2 0.02 -0.05 0.12 -0.04 3.23 3.28 1sqvK1 TRP 34 HB3 -0.00 0.15 0.26 -0.04 3.23 3.60 1sqvK1 TRP 34 HD1 0.02 -0.02 0.01 -0.04 7.22 7.19 1sqvK1 TRP 34 HE1 0.01 -0.02 -0.02 -0.04 10.20 10.13 1sqvK1 TRP 34 HE3 -0.02 0.29 0.14 -0.04 7.59 7.96 1sqvK1 TRP 34 HZ2 -0.00 -0.02 -0.02 -0.04 7.44 7.35 1sqvK1 TRP 34 HZ3 -0.01 -0.02 0.00 -0.04 7.13 7.06 1sqvK1 TRP 34 HH2 -0.01 -0.03 -0.01 -0.04 7.19 7.11 1sqvK1 ALA 35 H 0.27 0.63 -0.10 -0.55 8.40 8.66 1sqvK1 ALA 35 HA -0.69 0.04 0.27 -0.75 4.34 3.20 1sqvK1 ALA 35 HB3 0.01 -0.02 0.10 -0.04 1.41 1.45 1sqvK1 THR 36 H -0.07 0.45 -0.20 -0.55 8.28 7.92 1sqvK1 THR 36 HA -0.08 0.15 0.81 -0.75 4.39 4.52 1sqvK1 THR 36 HB -0.24 -0.07 0.10 -0.04 4.32 4.08 1sqvK1 THR 36 HG23 -0.31 -0.02 -0.01 -0.04 1.22 0.84 1sqvK1 ASP 37 H -0.00 0.31 -0.36 -0.55 8.40 7.80 1sqvK1 ASP 37 HA 0.11 0.06 0.28 -0.75 4.63 4.33 1sqvK1 ASP 37 HB2 0.04 0.12 0.21 -0.04 2.71 3.04 1sqvK1 ASP 37 HB3 0.07 -0.13 0.25 -0.04 2.70 2.85 1sqvK1 TRP 38 H 0.36 0.53 -0.01 -0.55 7.97 8.31 1sqvK1 TRP 38 HA 0.01 0.16 0.51 -0.75 4.62 4.54 1sqvK1 TRP 38 HB2 0.03 0.13 0.19 -0.04 3.23 3.54 1sqvK1 TRP 38 HB3 0.02 -0.16 0.25 -0.04 3.23 3.30 1sqvK1 TRP 38 HD1 0.00 -0.03 0.04 -0.04 7.22 7.19 1sqvK1 TRP 38 HE1 -0.00 0.01 0.01 -0.04 10.20 10.17 1sqvK1 TRP 38 HE3 -0.00 0.11 -0.30 -0.04 7.59 7.36 1sqvK1 TRP 38 HZ2 -0.00 -0.01 0.01 -0.04 7.44 7.40 1sqvK1 TRP 38 HZ3 -0.01 0.09 0.00 -0.04 7.13 7.17 1sqvK1 TRP 38 HH2 -0.00 0.00 0.01 -0.04 7.19 7.16 1sqvK1 ARG 39 H 0.10 0.60 -0.45 -0.55 8.46 8.16 1sqvK1 ARG 39 HA -0.01 0.07 0.33 -0.75 4.34 3.98 1sqvK1 ARG 39 HB2 -0.18 0.01 -0.00 -0.04 1.90 1.69 1sqvK1 ARG 39 HB3 -0.08 0.11 0.13 -0.04 1.80 1.92 1sqvK1 ARG 39 HG2 -0.13 0.35 0.26 -0.04 1.67 2.12 1sqvK1 ARG 39 HG3 -0.73 -0.28 0.13 -0.04 1.67 0.74 1sqvK1 ARG 39 HD2 -0.25 0.00 0.04 -0.04 3.22 2.97 1sqvK1 ARG 39 HD3 -0.22 0.09 0.07 -0.04 3.22 3.12 1sqvK1 LEU 40 H -0.45 0.11 -0.19 -0.55 8.37 7.30 1sqvK1 LEU 40 HA -0.13 0.07 0.18 -0.75 4.35 3.72 1sqvK1 LEU 40 HB2 -0.36 0.01 0.08 -0.04 1.64 1.32 1sqvK1 LEU 40 HB3 -0.43 -0.05 0.10 -0.04 1.64 1.22 1sqvK1 LEU 40 HG -0.12 0.04 -0.16 -0.04 1.64 1.35 1sqvK1 LEU 40 HD13 -0.12 0.01 0.00 -0.04 0.93 0.78 1sqvK1 LEU 40 HD23 -0.13 -0.00 -0.01 -0.04 0.89 0.71 1sqvK1 ILE 41 H 0.01 0.17 -0.16 -0.55 8.25 7.72 1sqvK1 ILE 41 HA -0.01 0.08 0.47 -0.75 4.18 3.96 1sqvK1 ILE 41 HB 0.18 0.09 0.16 -0.04 1.89 2.28 1sqvK1 ILE 41 HG12 0.09 0.01 0.01 -0.04 1.49 1.56 1sqvK1 ILE 41 HG13 0.04 -0.03 -0.06 -0.04 1.21 1.12 1sqvK1 ILE 41 HG23 0.07 -0.01 -0.05 -0.04 0.93 0.90 1sqvK1 ILE 41 HD13 0.40 -0.02 0.04 -0.04 0.88 1.26 1sqvK1 LEU 42 H 0.11 0.55 0.05 -0.55 8.37 8.54 1sqvK1 LEU 42 HA 0.15 -0.01 0.00 -0.75 4.35 3.73 1sqvK1 LEU 42 HB2 0.11 0.02 -0.08 -0.04 1.64 1.66 1sqvK1 LEU 42 HB3 0.12 0.03 -0.12 -0.04 1.64 1.62 1sqvK1 LEU 42 HG 0.18 -0.01 -0.15 -0.04 1.64 1.62 1sqvK1 LEU 42 HD13 0.15 -0.01 -0.29 -0.04 0.93 0.73 1sqvK1 LEU 42 HD23 0.15 -0.00 -0.09 -0.04 0.89 0.91 1sqvK1 ASP 43 H 0.11 0.44 -0.19 -0.55 8.40 8.21 1sqvK1 ASP 43 HA 0.09 -0.00 0.49 -0.75 4.63 4.46 1sqvK1 ASP 43 HB2 0.16 0.16 -0.01 -0.04 2.71 2.98 1sqvK1 ASP 43 HB3 0.17 -0.03 -0.07 -0.04 2.70 2.73 1sqvK1 TRP 44 H 0.39 0.53 -0.11 -0.55 7.97 8.23 1sqvK1 TRP 44 HA 0.02 0.02 0.48 -0.75 4.62 4.39 1sqvK1 TRP 44 HB2 0.02 0.22 0.20 -0.04 3.23 3.63 1sqvK1 TRP 44 HB3 0.03 -0.05 -0.04 -0.04 3.23 3.13 1sqvK1 TRP 44 HD1 0.02 -0.02 -0.01 -0.04 7.22 7.17 1sqvK1 TRP 44 HE1 0.01 -0.04 0.01 -0.04 10.20 10.15 1sqvK1 TRP 44 HE3 0.00 0.02 -0.08 -0.04 7.59 7.49 1sqvK1 TRP 44 HZ2 0.01 -0.03 0.01 -0.04 7.44 7.38 1sqvK1 TRP 44 HZ3 -0.00 -0.01 -0.03 -0.04 7.13 7.05 1sqvK1 TRP 44 HH2 0.00 -0.03 -0.01 -0.04 7.19 7.12 1sqvK1 VAL 45 H 0.19 0.34 -0.33 -0.55 8.24 7.89 1sqvK1 VAL 45 HA 0.11 0.09 0.46 -0.75 4.13 4.03 1sqvK1 VAL 45 HB 0.12 -0.03 0.11 -0.04 2.12 2.28 1sqvK1 VAL 45 HG13 0.09 0.03 -0.02 -0.04 0.97 1.04 1sqvK1 VAL 45 HG23 0.15 -0.02 -0.03 -0.04 0.95 1.01 1sqvK1 PRO 46 HA 0.02 0.10 0.53 -0.51 4.44 4.58 1sqvK1 PRO 46 HB2 0.05 -0.01 -0.00 -0.04 2.28 2.28 1sqvK1 PRO 46 HB3 0.01 0.01 0.11 -0.04 2.02 2.10 1sqvK1 PRO 46 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.08 1sqvK1 PRO 46 HG3 -0.06 0.10 0.11 -0.04 2.03 2.14 1sqvK1 PRO 46 HD2 0.04 0.02 0.24 -0.04 3.68 3.94 1sqvK1 PRO 46 HD3 0.01 0.41 0.43 -0.04 3.65 4.46 1sqvK1 TYR 47 H 0.05 0.14 0.08 -0.55 8.29 8.01 1sqvK1 TYR 47 HA 0.01 0.01 0.37 -0.75 4.56 4.20 1sqvK1 TYR 47 HB2 0.01 -0.00 0.05 -0.04 3.06 3.08 1sqvK1 TYR 47 HB3 0.02 0.06 0.19 -0.04 2.98 3.21 1sqvK1 TYR 47 HD2 0.02 0.01 -0.08 -0.04 7.15 7.06 1sqvK1 TYR 47 HE2 0.01 -0.01 -0.01 -0.04 6.85 6.80 1sqvK1 ILE 48 H 0.15 0.35 -0.68 -0.55 8.25 7.52 1sqvK1 ILE 48 HA 0.17 0.05 -0.10 -0.75 4.18 3.54 1sqvK1 ILE 48 HB 0.12 0.09 -0.00 -0.04 1.89 2.06 1sqvK1 ILE 48 HG12 0.13 -0.02 -0.03 -0.04 1.49 1.52 1sqvK1 ILE 48 HG13 0.16 -0.05 -0.13 -0.04 1.21 1.14 1sqvK1 ILE 48 HG23 0.13 -0.01 -0.08 -0.04 0.93 0.92 1sqvK1 ILE 48 HD13 0.07 0.01 -0.02 -0.04 0.88 0.90 1sqvK1 ASN 49 H 0.07 0.31 -0.08 -0.55 8.53 8.28 1sqvK1 ASN 49 HA 0.05 0.00 0.60 -0.75 4.76 4.66 1sqvK1 ASN 49 HB2 0.02 -0.07 0.06 -0.04 2.88 2.85 1sqvK1 ASN 49 HB3 0.05 0.02 0.08 -0.04 2.79 2.90 1sqvK1 ASN 49 HD21 -0.01 -0.11 -0.01 -0.04 7.03 6.86 1sqvK1 ASN 49 HD22 -0.00 -0.00 0.09 -0.04 7.74 7.79 1sqvK1 GLY 50 H 0.04 0.33 0.19 -0.55 8.43 8.45 1sqvK1 GLY 50 HA2 0.00 0.11 0.78 -0.51 4.01 4.39 1sqvK1 GLY 50 HA3 0.03 0.03 0.27 -0.51 4.01 3.83 1sqvK1 LYS 51 H -0.00 0.21 0.01 -0.55 8.42 8.08 1sqvK1 LYS 51 HA 0.01 0.19 -0.24 -0.75 4.32 3.52 1sqvK1 LYS 51 HB2 -0.00 0.05 -0.03 -0.04 1.87 1.85 1sqvK1 LYS 51 HB3 -0.00 0.01 -0.04 -0.04 1.79 1.72 1sqvK1 LYS 51 HG2 0.01 -0.08 -0.47 -0.04 1.46 0.88 1sqvK1 LYS 51 HG3 0.01 0.08 -0.19 -0.04 1.46 1.32 1sqvK1 LYS 51 HD2 0.01 0.01 -0.08 -0.04 1.69 1.59 1sqvK1 LYS 51 HD3 0.00 -0.01 -0.07 -0.04 1.68 1.56 1sqvK1 LYS 51 HE2 0.01 0.05 -0.13 -0.04 2.99 2.88 1sqvK1 LYS 51 HE3 0.02 -0.01 -0.12 -0.04 2.99 2.84